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 1v7m_1_V DATA FIRST_RESID 7 DATA SEQUENCE cDLRVLSKLL RDSHVLHSRL SQcPEVHPLP TPVLLPAVDF SLGEWKTQME DATA SEQUENCE ETKAQDILGA VTLLLEGVMA ARGQLGPTcL SSLLGQLSGQ VRLLLGALQS DATA SEQUENCE LLGTQLPPQG RTTAHKDPNA IFLSFQHLLR GKVRFLMLVG GSTLc 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 7 c HA 0.000 nan 4.570 nan 0.000 0.325 7 c C 0.000 174.095 174.090 0.009 0.000 1.270 7 c CA 0.000 56.334 56.329 0.009 0.000 1.963 7 c CB 0.000 42.517 42.510 0.011 0.000 2.134 8 D N -0.363 120.044 120.400 0.010 0.000 2.533 8 D HA 0.713 5.353 4.640 -0.000 0.000 0.247 8 D C -0.616 175.690 176.300 0.010 0.000 1.056 8 D CA -0.336 53.669 54.000 0.009 0.000 1.054 8 D CB 1.399 42.204 40.800 0.009 0.000 1.400 8 D HN 0.472 nan 8.370 nan 0.000 0.533 9 L N 1.585 122.813 121.223 0.007 0.000 3.034 9 L HA 0.330 4.670 4.340 -0.000 0.000 0.245 9 L C 1.034 177.906 176.870 0.004 0.000 1.295 9 L CA 0.318 55.162 54.840 0.006 0.000 1.068 9 L CB -0.767 41.294 42.059 0.003 0.000 1.426 9 L HN 0.337 nan 8.230 nan 0.000 0.531 10 R N -0.496 120.009 120.500 0.007 0.000 2.539 10 R HA 0.089 4.429 4.340 -0.000 0.000 0.342 10 R C 1.561 177.868 176.300 0.012 0.000 0.941 10 R CA 0.815 56.919 56.100 0.007 0.000 1.146 10 R CB 0.585 30.890 30.300 0.008 0.000 1.541 10 R HN 0.171 nan 8.270 nan 0.000 0.525 11 V N 0.327 120.249 119.914 0.014 0.000 2.626 11 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 11 V C 1.844 177.947 176.094 0.016 0.000 1.067 11 V CA 1.526 63.837 62.300 0.019 0.000 1.081 11 V CB -0.521 31.315 31.823 0.022 0.000 0.686 11 V HN 0.204 nan 8.190 nan 0.000 0.468 12 L N 0.803 122.030 121.223 0.006 0.000 2.109 12 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 12 L C 2.556 179.416 176.870 -0.017 0.000 1.086 12 L CA 2.348 57.181 54.840 -0.012 0.000 0.760 12 L CB -0.858 41.192 42.059 -0.015 0.000 0.910 12 L HN 0.396 nan 8.230 nan 0.000 0.437 13 S N -0.684 115.015 115.700 -0.001 0.000 2.345 13 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 13 S C 1.933 176.548 174.600 0.025 0.000 1.031 13 S CA 0.961 59.168 58.200 0.011 0.000 0.984 13 S CB -0.162 63.046 63.200 0.013 0.000 0.874 13 S HN 0.246 nan 8.310 nan 0.000 0.451 14 K N 1.301 121.716 120.400 0.026 0.000 2.280 14 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 14 K C 1.726 178.349 176.600 0.038 0.000 1.047 14 K CA 0.550 56.859 56.287 0.036 0.000 0.942 14 K CB -0.590 31.930 32.500 0.033 0.000 0.739 14 K HN 0.183 nan 8.250 nan 0.000 0.457 15 L N -0.057 121.181 121.223 0.024 0.000 2.072 15 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 15 L C 1.983 178.829 176.870 -0.040 0.000 1.079 15 L CA 1.292 56.146 54.840 0.023 0.000 0.752 15 L CB -0.326 41.748 42.059 0.024 0.000 0.906 15 L HN 0.166 nan 8.230 nan 0.000 0.436 16 L N -1.326 119.851 121.223 -0.077 0.000 2.093 16 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 16 L C 2.760 179.561 176.870 -0.114 0.000 1.085 16 L CA 0.886 55.629 54.840 -0.162 0.000 0.755 16 L CB -0.386 41.622 42.059 -0.085 0.000 0.904 16 L HN 0.198 nan 8.230 nan 0.000 0.435 17 R N 0.438 120.991 120.500 0.089 0.000 2.096 17 R HA -0.229 4.111 4.340 -0.000 0.000 0.229 17 R C 1.754 178.168 176.300 0.190 0.000 1.134 17 R CA 2.255 58.489 56.100 0.224 0.000 0.917 17 R CB -0.983 29.395 30.300 0.131 0.000 0.832 17 R HN 0.305 nan 8.270 nan 0.000 0.430 18 D N -0.199 120.265 120.400 0.106 0.000 2.332 18 D HA -0.146 4.494 4.640 -0.000 0.000 0.209 18 D C 1.735 178.103 176.300 0.114 0.000 0.988 18 D CA 1.723 55.785 54.000 0.104 0.000 0.912 18 D CB 0.042 40.895 40.800 0.088 0.000 0.899 18 D HN 0.416 nan 8.370 nan 0.000 0.477 19 S N -1.400 114.326 115.700 0.044 0.000 2.460 19 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 19 S C 1.808 176.448 174.600 0.066 0.000 1.057 19 S CA 0.031 58.257 58.200 0.042 0.000 0.948 19 S CB -0.371 62.773 63.200 -0.093 0.000 0.822 19 S HN 0.377 nan 8.310 nan 0.000 0.512 20 H N 1.908 121.067 119.070 0.149 0.000 2.319 20 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 20 H C 2.382 177.792 175.328 0.137 0.000 1.092 20 H CA 1.628 57.768 56.048 0.153 0.000 1.302 20 H CB -0.886 28.928 29.762 0.087 0.000 1.373 20 H HN 0.287 nan 8.280 nan 0.000 0.497 21 V N 2.204 122.270 119.914 0.254 0.000 2.324 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 21 V C 2.889 179.068 176.094 0.142 0.000 1.060 21 V CA 1.675 64.071 62.300 0.159 0.000 1.042 21 V CB -0.734 31.166 31.823 0.128 0.000 0.650 21 V HN 0.276 nan 8.190 nan 0.000 0.450 22 L N -0.888 120.452 121.223 0.196 0.000 2.044 22 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 22 L C 2.577 179.559 176.870 0.187 0.000 1.075 22 L CA 2.192 57.169 54.840 0.228 0.000 0.747 22 L CB -1.207 41.051 42.059 0.331 0.000 0.903 22 L HN 0.427 nan 8.230 nan 0.000 0.435 23 H N 0.880 119.993 119.070 0.072 0.000 2.353 23 H HA -0.213 4.343 4.556 -0.000 0.000 0.298 23 H C 2.547 177.728 175.328 -0.246 0.000 1.103 23 H CA 1.703 57.559 56.048 -0.320 0.000 1.293 23 H CB 0.348 30.073 29.762 -0.063 0.000 1.372 23 H HN 0.431 nan 8.280 nan 0.000 0.501 24 S N 0.994 116.643 115.700 -0.086 0.000 2.374 24 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 24 S C 1.921 176.446 174.600 -0.125 0.000 1.037 24 S CA 1.184 59.301 58.200 -0.138 0.000 1.024 24 S CB -0.394 62.784 63.200 -0.037 0.000 0.861 24 S HN 0.490 nan 8.310 nan 0.000 0.456 25 R N 1.178 121.638 120.500 -0.066 0.000 2.341 25 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 25 R C 1.963 178.217 176.300 -0.077 0.000 1.082 25 R CA 0.848 56.919 56.100 -0.047 0.000 1.017 25 R CB -0.941 29.362 30.300 0.004 0.000 0.860 25 R HN 0.580 nan 8.270 nan 0.000 0.473 26 L N 0.979 122.111 121.223 -0.151 0.000 2.675 26 L HA -0.009 4.331 4.340 -0.000 0.000 0.238 26 L C 1.546 178.354 176.870 -0.104 0.000 1.155 26 L CA 0.995 55.745 54.840 -0.150 0.000 0.881 26 L CB -0.018 41.878 42.059 -0.272 0.000 1.008 26 L HN 0.015 nan 8.230 nan 0.000 0.443 27 S N -2.725 112.919 115.700 -0.094 0.000 2.502 27 S HA 0.053 4.523 4.470 -0.000 0.000 0.215 27 S C 1.662 176.235 174.600 -0.045 0.000 1.009 27 S CA -0.080 58.079 58.200 -0.068 0.000 0.908 27 S CB -0.092 63.063 63.200 -0.074 0.000 0.801 27 S HN 0.464 nan 8.310 nan 0.000 0.505 28 Q N 0.637 120.413 119.800 -0.040 0.000 2.500 28 Q HA 0.203 4.543 4.340 -0.000 0.000 0.213 28 Q C -0.084 175.902 176.000 -0.023 0.000 0.974 28 Q CA 0.382 56.170 55.803 -0.026 0.000 0.918 28 Q CB -0.448 28.279 28.738 -0.019 0.000 0.980 28 Q HN 0.564 nan 8.270 nan 0.000 0.505 29 c N 3.251 121.835 118.600 -0.028 0.000 2.176 29 c HA 0.343 4.913 4.570 -0.000 0.000 0.329 29 c C -2.050 172.019 174.090 -0.036 0.000 1.113 29 c CA -1.985 54.327 56.329 -0.027 0.000 1.562 29 c CB -0.318 42.178 42.510 -0.023 0.000 2.040 29 c HN 0.311 nan 8.230 nan 0.000 0.460 30 P HA 0.080 nan 4.420 nan 0.000 0.268 30 P C -0.041 177.216 177.300 -0.072 0.000 1.204 30 P CA 0.861 63.938 63.100 -0.039 0.000 0.768 30 P CB 0.415 32.097 31.700 -0.030 0.000 0.842 31 E N -0.283 119.875 120.200 -0.070 0.000 2.260 31 E HA -0.132 4.218 4.350 -0.000 0.000 0.204 31 E C -0.216 176.216 176.600 -0.280 0.000 1.319 31 E CA -0.063 56.245 56.400 -0.154 0.000 0.679 31 E CB -0.998 28.578 29.700 -0.207 0.000 1.158 31 E HN 0.393 nan 8.360 nan 0.000 0.376 32 V N -0.047 119.806 119.914 -0.102 0.000 2.372 32 V HA 0.293 4.413 4.120 -0.000 0.000 0.261 32 V C 0.231 176.377 176.094 0.086 0.000 1.055 32 V CA -0.204 62.067 62.300 -0.049 0.000 0.930 32 V CB 0.592 32.414 31.823 -0.003 0.000 1.031 32 V HN 0.286 nan 8.190 nan 0.000 0.479 33 H N 5.487 124.572 119.070 0.026 0.000 2.519 33 H HA 0.414 4.970 4.556 -0.000 0.000 0.316 33 H C -2.321 173.026 175.328 0.032 0.000 1.065 33 H CA -2.174 53.889 56.048 0.025 0.000 1.264 33 H CB 1.625 31.399 29.762 0.020 0.000 1.413 33 H HN 0.552 nan 8.280 nan 0.000 0.465 34 P HA -0.098 nan 4.420 nan 0.000 0.260 34 P C -0.381 176.968 177.300 0.082 0.000 1.185 34 P CA -0.368 62.790 63.100 0.095 0.000 0.763 34 P CB 0.284 32.024 31.700 0.067 0.000 0.776 35 L N 6.791 128.061 121.223 0.080 0.000 2.781 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.308 35 L C -0.695 176.204 176.870 0.047 0.000 1.240 35 L CA 0.076 54.955 54.840 0.064 0.000 0.873 35 L CB -1.078 41.015 42.059 0.056 0.000 1.144 35 L HN 0.446 nan 8.230 nan 0.000 0.505 36 P HA -0.041 nan 4.420 nan 0.000 0.239 36 P C -0.205 177.106 177.300 0.017 0.000 1.184 36 P CA 0.669 63.784 63.100 0.026 0.000 0.760 36 P CB 0.255 31.972 31.700 0.029 0.000 0.884 37 T N 0.244 114.810 114.554 0.020 0.000 3.011 37 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 37 T C -3.051 171.658 174.700 0.015 0.000 0.997 37 T CA -1.954 60.153 62.100 0.013 0.000 1.007 37 T CB 1.817 70.691 68.868 0.011 0.000 1.017 37 T HN -0.222 nan 8.240 nan 0.000 0.443 38 P HA 0.250 nan 4.420 nan 0.000 0.264 38 P C -0.822 176.483 177.300 0.008 0.000 1.193 38 P CA -0.265 62.837 63.100 0.004 0.000 0.763 38 P CB 0.502 32.190 31.700 -0.019 0.000 0.810 39 V N 5.395 125.324 119.914 0.025 0.000 2.540 39 V HA 0.266 4.386 4.120 -0.000 0.000 0.302 39 V C 0.297 176.414 176.094 0.037 0.000 1.035 39 V CA -0.815 61.501 62.300 0.026 0.000 0.873 39 V CB 1.626 33.466 31.823 0.028 0.000 0.992 39 V HN 0.373 nan 8.190 nan 0.000 0.428 40 L N 5.926 127.160 121.223 0.020 0.000 2.456 40 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 40 L C -0.487 176.405 176.870 0.038 0.000 1.189 40 L CA 0.228 55.083 54.840 0.024 0.000 0.846 40 L CB 0.315 42.378 42.059 0.007 0.000 1.111 40 L HN 0.403 nan 8.230 nan 0.000 0.475 41 L N 2.941 124.199 121.223 0.058 0.000 2.424 41 L HA 0.415 4.755 4.340 -0.000 0.000 0.258 41 L C -2.503 174.388 176.870 0.035 0.000 0.995 41 L CA -1.956 52.913 54.840 0.048 0.000 0.821 41 L CB 2.415 44.518 42.059 0.073 0.000 1.383 41 L HN 0.306 nan 8.230 nan 0.000 0.410 42 P HA 0.070 nan 4.420 nan 0.000 0.263 42 P C -0.239 177.066 177.300 0.009 0.000 1.276 42 P CA -0.152 62.954 63.100 0.010 0.000 0.986 42 P CB 0.388 32.093 31.700 0.009 0.000 1.105 43 A N 3.949 126.770 122.820 0.001 0.000 2.573 43 A HA -0.086 4.234 4.320 -0.000 0.000 0.264 43 A C 0.892 178.450 177.584 -0.044 0.000 0.934 43 A CA 0.358 52.385 52.037 -0.016 0.000 0.956 43 A CB -0.554 18.432 19.000 -0.023 0.000 0.798 43 A HN 0.503 nan 8.150 nan 0.000 0.439 44 V N 1.604 121.439 119.914 -0.133 0.000 2.052 44 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 44 V C 0.026 175.871 176.094 -0.415 0.000 1.668 44 V CA -0.041 61.984 62.300 -0.458 0.000 1.621 44 V CB -1.003 30.518 31.823 -0.505 0.000 1.488 44 V HN 0.841 nan 8.190 nan 0.000 0.513 45 D N 1.095 121.380 120.400 -0.192 0.000 2.274 45 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 45 D C -0.627 175.670 176.300 -0.005 0.000 1.104 45 D CA -0.644 53.303 54.000 -0.087 0.000 0.840 45 D CB 1.094 41.872 40.800 -0.036 0.000 1.100 45 D HN 0.337 nan 8.370 nan 0.000 0.477 46 F N 2.508 122.472 119.950 0.023 0.000 2.366 46 F HA 0.292 4.819 4.527 -0.000 0.000 0.328 46 F C 0.420 176.224 175.800 0.008 0.000 1.180 46 F CA -0.677 57.353 58.000 0.050 0.000 1.232 46 F CB 0.875 39.916 39.000 0.068 0.000 1.513 46 F HN 0.449 nan 8.300 nan 0.000 0.540 47 S N 2.612 118.417 115.700 0.175 0.000 2.630 47 S HA 0.247 4.717 4.470 -0.000 0.000 0.173 47 S C -0.162 174.465 174.600 0.045 0.000 1.048 47 S CA -0.352 57.898 58.200 0.083 0.000 1.172 47 S CB -0.205 63.033 63.200 0.064 0.000 1.638 47 S HN 0.467 nan 8.310 nan 0.000 0.429 48 L N 0.785 122.016 121.223 0.013 0.000 2.848 48 L HA 0.507 4.847 4.340 -0.000 0.000 0.240 48 L C 2.022 178.877 176.870 -0.025 0.000 1.232 48 L CA 0.134 54.969 54.840 -0.008 0.000 1.031 48 L CB -0.295 41.686 42.059 -0.130 0.000 1.338 48 L HN 0.466 nan 8.230 nan 0.000 0.509 49 G N 1.176 109.956 108.800 -0.033 0.000 2.421 49 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 49 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 49 G C 1.458 176.363 174.900 0.009 0.000 1.171 49 G CA 1.044 46.119 45.100 -0.042 0.000 0.775 49 G HN 0.641 nan 8.290 nan 0.000 0.543 50 E N -0.864 119.364 120.200 0.046 0.000 2.106 50 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 50 E C 2.084 178.731 176.600 0.078 0.000 0.984 50 E CA 0.758 57.189 56.400 0.051 0.000 0.806 50 E CB -0.656 29.076 29.700 0.054 0.000 0.750 50 E HN 0.562 nan 8.360 nan 0.000 0.458 51 W N 2.423 123.688 121.300 -0.058 0.000 2.364 51 W HA -0.184 4.476 4.660 -0.000 0.000 0.281 51 W C 2.083 178.566 176.519 -0.060 0.000 1.219 51 W CA 2.020 59.334 57.345 -0.053 0.000 1.220 51 W CB 0.110 29.537 29.460 -0.055 0.000 1.127 51 W HN 0.033 nan 8.180 nan 0.000 0.556 52 K N 0.111 120.544 120.400 0.056 0.000 2.148 52 K HA -0.153 4.166 4.320 -0.000 0.000 0.204 52 K C 1.928 178.452 176.600 -0.127 0.000 1.050 52 K CA 2.368 58.619 56.287 -0.059 0.000 0.942 52 K CB -0.816 31.669 32.500 -0.025 0.000 0.724 52 K HN 0.219 nan 8.250 nan 0.000 0.446 53 T N -1.047 113.449 114.554 -0.097 0.000 2.915 53 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 53 T C 0.694 175.320 174.700 -0.125 0.000 1.071 53 T CA 0.457 62.507 62.100 -0.084 0.000 1.132 53 T CB -0.310 68.530 68.868 -0.047 0.000 0.878 53 T HN 0.268 nan 8.240 nan 0.000 0.479 54 Q N 0.540 120.221 119.800 -0.198 0.000 2.454 54 Q HA 0.288 4.628 4.340 -0.000 0.000 0.247 54 Q C 0.091 175.960 176.000 -0.217 0.000 1.028 54 Q CA -0.572 55.103 55.803 -0.213 0.000 0.910 54 Q CB 0.267 28.840 28.738 -0.274 0.000 1.276 54 Q HN 0.169 nan 8.270 nan 0.000 0.489 55 M N 1.820 121.325 119.600 -0.159 0.000 2.250 55 M HA -0.071 4.409 4.480 -0.000 0.000 0.325 55 M C 1.302 177.519 176.300 -0.140 0.000 1.084 55 M CA 0.548 55.775 55.300 -0.121 0.000 1.161 55 M CB 0.380 32.931 32.600 -0.081 0.000 1.481 55 M HN 0.696 nan 8.290 nan 0.000 0.449 56 E N 1.659 121.800 120.200 -0.099 0.000 2.114 56 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 56 E C 1.477 178.034 176.600 -0.072 0.000 1.008 56 E CA 1.692 58.042 56.400 -0.083 0.000 0.810 56 E CB 0.167 29.840 29.700 -0.045 0.000 0.739 56 E HN 0.612 nan 8.360 nan 0.000 0.456 57 E N -0.545 119.620 120.200 -0.058 0.000 2.051 57 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 57 E C 2.135 178.705 176.600 -0.049 0.000 0.979 57 E CA 1.102 57.479 56.400 -0.039 0.000 0.803 57 E CB -0.038 29.647 29.700 -0.026 0.000 0.761 57 E HN 0.181 nan 8.360 nan 0.000 0.451 58 T N 1.962 116.470 114.554 -0.077 0.000 2.570 58 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 58 T C 1.728 176.365 174.700 -0.105 0.000 1.071 58 T CA 2.112 64.160 62.100 -0.086 0.000 1.172 58 T CB -0.325 68.471 68.868 -0.120 0.000 0.864 58 T HN 0.132 nan 8.240 nan 0.000 0.421 59 K N 1.538 121.786 120.400 -0.252 0.000 2.089 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 59 K C 2.515 179.148 176.600 0.054 0.000 1.048 59 K CA 1.509 57.569 56.287 -0.379 0.000 0.926 59 K CB -0.407 31.631 32.500 -0.771 0.000 0.714 59 K HN 0.365 nan 8.250 nan 0.000 0.448 60 A N 1.058 123.894 122.820 0.028 0.000 1.968 60 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 60 A C 2.061 179.701 177.584 0.093 0.000 1.169 60 A CA 1.110 53.202 52.037 0.092 0.000 0.638 60 A CB -0.262 18.769 19.000 0.051 0.000 0.812 60 A HN 0.287 nan 8.150 nan 0.000 0.446 61 Q N -0.326 119.509 119.800 0.059 0.000 2.172 61 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 61 Q C 1.086 177.140 176.000 0.089 0.000 0.964 61 Q CA 1.318 57.156 55.803 0.057 0.000 0.855 61 Q CB -0.123 28.631 28.738 0.028 0.000 0.918 61 Q HN 0.630 nan 8.270 nan 0.000 0.444 62 D N 0.498 120.982 120.400 0.140 0.000 2.178 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 62 D C 1.809 178.222 176.300 0.188 0.000 0.974 62 D CA 0.952 55.073 54.000 0.201 0.000 0.841 62 D CB -0.070 40.954 40.800 0.374 0.000 0.953 62 D HN 0.300 nan 8.370 nan 0.000 0.478 63 I N 0.365 121.062 120.570 0.211 0.000 2.277 63 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 63 I C 2.313 178.485 176.117 0.091 0.000 1.094 63 I CA 0.249 61.637 61.300 0.147 0.000 1.393 63 I CB -0.176 37.930 38.000 0.178 0.000 1.078 63 I HN -0.041 nan 8.210 nan 0.000 0.417 64 L N 1.727 123.002 121.223 0.086 0.000 2.021 64 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 64 L C 2.301 179.198 176.870 0.045 0.000 1.074 64 L CA 2.377 57.251 54.840 0.057 0.000 0.760 64 L CB -1.510 40.578 42.059 0.049 0.000 0.889 64 L HN 0.249 nan 8.230 nan 0.000 0.433 65 G N -1.679 107.153 108.800 0.052 0.000 2.448 65 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 65 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 65 G C 1.448 176.369 174.900 0.034 0.000 1.127 65 G CA 0.771 45.896 45.100 0.041 0.000 0.766 65 G HN 0.686 nan 8.290 nan 0.000 0.552 66 A N -0.203 122.642 122.820 0.041 0.000 2.044 66 A HA 0.370 4.690 4.320 -0.000 0.000 0.213 66 A C 2.371 179.967 177.584 0.020 0.000 1.169 66 A CA 1.004 53.056 52.037 0.026 0.000 0.724 66 A CB 0.059 19.070 19.000 0.019 0.000 0.840 66 A HN 0.195 nan 8.150 nan 0.000 0.463 67 V N 0.230 120.161 119.914 0.029 0.000 2.719 67 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 67 V C 2.553 178.641 176.094 -0.010 0.000 1.065 67 V CA 2.213 64.526 62.300 0.021 0.000 1.086 67 V CB -1.319 30.526 31.823 0.037 0.000 0.700 67 V HN 0.580 nan 8.190 nan 0.000 0.467 68 T N 0.392 114.944 114.554 -0.002 0.000 2.777 68 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 68 T C 1.936 176.624 174.700 -0.021 0.000 1.040 68 T CA 1.266 63.358 62.100 -0.014 0.000 1.141 68 T CB -0.225 68.641 68.868 -0.004 0.000 0.868 68 T HN 0.288 nan 8.240 nan 0.000 0.444 69 L N 0.481 121.697 121.223 -0.011 0.000 2.056 69 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 69 L C 2.406 179.260 176.870 -0.027 0.000 1.078 69 L CA 1.171 56.003 54.840 -0.014 0.000 0.749 69 L CB -0.401 41.656 42.059 -0.003 0.000 0.901 69 L HN 0.249 nan 8.230 nan 0.000 0.433 70 L N 0.217 121.421 121.223 -0.032 0.000 1.955 70 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 70 L C 2.417 179.227 176.870 -0.100 0.000 1.072 70 L CA 2.107 56.911 54.840 -0.060 0.000 0.755 70 L CB -0.711 41.314 42.059 -0.056 0.000 0.888 70 L HN 0.261 nan 8.230 nan 0.000 0.432 71 L N -0.420 120.735 121.223 -0.114 0.000 2.129 71 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 71 L C 2.518 179.330 176.870 -0.097 0.000 1.087 71 L CA 2.146 56.906 54.840 -0.134 0.000 0.757 71 L CB -0.491 41.497 42.059 -0.117 0.000 0.896 71 L HN 0.672 nan 8.230 nan 0.000 0.434 72 E N -0.521 119.639 120.200 -0.067 0.000 2.072 72 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 72 E C 2.098 178.670 176.600 -0.047 0.000 0.985 72 E CA 1.247 57.618 56.400 -0.048 0.000 0.801 72 E CB -0.484 29.197 29.700 -0.032 0.000 0.750 72 E HN 0.537 nan 8.360 nan 0.000 0.452 73 G N 0.773 109.544 108.800 -0.050 0.000 2.433 73 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 73 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 73 G C 1.694 176.557 174.900 -0.061 0.000 1.186 73 G CA 1.141 46.215 45.100 -0.044 0.000 0.779 73 G HN 0.241 nan 8.290 nan 0.000 0.543 74 V N 1.385 121.239 119.914 -0.101 0.000 2.278 74 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 74 V C 2.990 179.032 176.094 -0.087 0.000 1.062 74 V CA 2.098 64.323 62.300 -0.126 0.000 1.038 74 V CB -0.445 31.263 31.823 -0.191 0.000 0.646 74 V HN 0.281 nan 8.190 nan 0.000 0.447 75 M N -0.343 119.211 119.600 -0.077 0.000 2.159 75 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 75 M C 2.364 178.642 176.300 -0.037 0.000 1.063 75 M CA 2.192 57.458 55.300 -0.057 0.000 1.110 75 M CB -1.513 31.055 32.600 -0.054 0.000 1.374 75 M HN 0.433 nan 8.290 nan 0.000 0.411 76 A N -0.126 122.675 122.820 -0.032 0.000 1.929 76 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 76 A C 2.404 179.982 177.584 -0.010 0.000 1.176 76 A CA 1.765 53.791 52.037 -0.018 0.000 0.628 76 A CB -0.693 18.298 19.000 -0.015 0.000 0.816 76 A HN 0.456 nan 8.150 nan 0.000 0.444 77 A N 0.632 123.446 122.820 -0.010 0.000 1.874 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 77 A C 2.122 179.708 177.584 0.003 0.000 1.189 77 A CA 1.615 53.654 52.037 0.003 0.000 0.615 77 A CB -0.435 18.570 19.000 0.008 0.000 0.830 77 A HN 0.583 nan 8.150 nan 0.000 0.443 78 R N 0.238 120.731 120.500 -0.012 0.000 2.293 78 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 78 R C 1.394 177.691 176.300 -0.006 0.000 1.091 78 R CA 1.754 57.848 56.100 -0.010 0.000 1.004 78 R CB -0.791 29.492 30.300 -0.028 0.000 0.865 78 R HN 0.300 nan 8.270 nan 0.000 0.469 79 G N -0.609 108.187 108.800 -0.007 0.000 3.233 79 G HA2 0.016 3.976 3.960 -0.000 0.000 0.234 79 G HA3 0.016 3.976 3.960 -0.000 0.000 0.234 79 G C 0.547 175.448 174.900 0.002 0.000 1.137 79 G CA -0.345 44.752 45.100 -0.004 0.000 0.763 79 G HN 0.433 nan 8.290 nan 0.000 0.549 80 Q N -0.455 119.350 119.800 0.008 0.000 2.319 80 Q HA 0.364 4.704 4.340 -0.000 0.000 0.209 80 Q C 0.059 176.070 176.000 0.019 0.000 0.884 80 Q CA 0.146 55.957 55.803 0.014 0.000 0.938 80 Q CB 0.882 29.631 28.738 0.019 0.000 1.098 80 Q HN 0.326 nan 8.270 nan 0.000 0.517 81 L N -0.026 121.207 121.223 0.017 0.000 2.362 81 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 81 L C 0.560 177.438 176.870 0.012 0.000 1.002 81 L CA -1.134 53.718 54.840 0.020 0.000 0.818 81 L CB 1.616 43.690 42.059 0.025 0.000 1.298 81 L HN -0.006 nan 8.230 nan 0.000 0.420 82 G N 1.074 109.881 108.800 0.012 0.000 2.553 82 G HA2 0.307 4.266 3.960 -0.000 0.000 0.278 82 G HA3 0.307 4.266 3.960 -0.000 0.000 0.278 82 G C -1.993 172.909 174.900 0.004 0.000 1.349 82 G CA -0.813 44.292 45.100 0.007 0.000 1.037 82 G HN 0.524 nan 8.290 nan 0.000 0.508 83 P HA 0.073 nan 4.420 nan 0.000 0.252 83 P C 1.355 178.656 177.300 0.001 0.000 1.265 83 P CA 0.302 63.403 63.100 0.001 0.000 0.775 83 P CB -0.079 31.622 31.700 0.001 0.000 1.128 84 T N -1.161 113.392 114.554 -0.001 0.000 6.027 84 T HA -0.266 4.084 4.350 -0.000 0.000 0.468 84 T C 1.445 176.145 174.700 -0.000 0.000 0.845 84 T CA 1.798 63.894 62.100 -0.006 0.000 0.867 84 T CB -0.809 68.050 68.868 -0.015 0.000 0.908 84 T HN 0.234 nan 8.240 nan 0.000 0.305 85 c N -1.489 117.112 118.600 0.001 0.000 3.264 85 c HA 0.473 5.043 4.570 -0.000 0.000 0.555 85 c C 2.460 176.569 174.090 0.031 0.000 1.349 85 c CA 0.258 56.593 56.329 0.011 0.000 2.522 85 c CB -1.404 41.105 42.510 -0.002 0.000 3.588 85 c HN 0.839 nan 8.230 nan 0.000 0.547 86 L N 0.975 122.215 121.223 0.029 0.000 1.943 86 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 86 L C 2.739 179.656 176.870 0.078 0.000 1.074 86 L CA 2.344 57.224 54.840 0.066 0.000 0.759 86 L CB -0.750 41.340 42.059 0.053 0.000 0.888 86 L HN 0.491 nan 8.230 nan 0.000 0.433 87 S N -0.922 114.805 115.700 0.045 0.000 2.380 87 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 87 S C 2.252 176.868 174.600 0.027 0.000 1.043 87 S CA 1.939 60.157 58.200 0.030 0.000 1.038 87 S CB -0.367 62.842 63.200 0.014 0.000 0.872 87 S HN 0.674 nan 8.310 nan 0.000 0.456 88 S N 0.014 115.732 115.700 0.031 0.000 2.359 88 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 88 S C 1.804 176.433 174.600 0.047 0.000 1.035 88 S CA 1.407 59.624 58.200 0.029 0.000 1.018 88 S CB -0.459 62.756 63.200 0.025 0.000 0.876 88 S HN 0.413 nan 8.310 nan 0.000 0.448 89 L N 0.999 122.273 121.223 0.086 0.000 2.023 89 L HA 0.306 4.645 4.340 -0.000 0.000 0.205 89 L C 1.203 178.165 176.870 0.154 0.000 1.073 89 L CA 0.879 55.808 54.840 0.149 0.000 0.745 89 L CB -0.856 41.325 42.059 0.203 0.000 0.900 89 L HN 0.357 nan 8.230 nan 0.000 0.435 90 L N 0.388 121.699 121.223 0.147 0.000 4.283 90 L HA 0.077 4.417 4.340 -0.000 0.000 0.255 90 L C 0.933 177.754 176.870 -0.081 0.000 1.549 90 L CA 1.140 55.966 54.840 -0.023 0.000 1.038 90 L CB -0.965 41.113 42.059 0.033 0.000 1.429 90 L HN 0.354 nan 8.230 nan 0.000 0.438 91 G N -0.621 108.124 108.800 -0.092 0.000 4.264 91 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.204 91 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.204 91 G C 0.819 175.680 174.900 -0.065 0.000 1.003 91 G CA 0.084 45.143 45.100 -0.068 0.000 0.998 91 G HN 0.396 nan 8.290 nan 0.000 0.361 92 Q N 1.160 120.942 119.800 -0.030 0.000 2.436 92 Q HA 0.350 4.690 4.340 -0.000 0.000 0.209 92 Q C 2.181 178.145 176.000 -0.061 0.000 0.965 92 Q CA 0.288 56.077 55.803 -0.023 0.000 0.910 92 Q CB 0.076 28.826 28.738 0.021 0.000 0.980 92 Q HN 0.409 nan 8.270 nan 0.000 0.491 93 L N 0.216 121.363 121.223 -0.127 0.000 1.994 93 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 93 L C 1.678 178.349 176.870 -0.331 0.000 1.071 93 L CA 1.750 56.427 54.840 -0.272 0.000 0.745 93 L CB -0.621 41.135 42.059 -0.505 0.000 0.892 93 L HN 0.259 nan 8.230 nan 0.000 0.431 94 S N 0.200 115.740 115.700 -0.267 0.000 2.380 94 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 94 S C 1.948 176.445 174.600 -0.172 0.000 1.043 94 S CA 1.211 59.278 58.200 -0.223 0.000 1.038 94 S CB -1.027 62.081 63.200 -0.153 0.000 0.872 94 S HN 0.684 nan 8.310 nan 0.000 0.456 95 G N 1.935 110.663 108.800 -0.120 0.000 2.529 95 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 95 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 95 G C 1.416 176.266 174.900 -0.084 0.000 1.177 95 G CA 1.061 46.115 45.100 -0.078 0.000 0.773 95 G HN 0.395 nan 8.290 nan 0.000 0.573 96 Q N 0.148 119.884 119.800 -0.108 0.000 2.046 96 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 96 Q C 3.048 178.959 176.000 -0.149 0.000 0.975 96 Q CA 1.281 57.053 55.803 -0.052 0.000 0.836 96 Q CB -1.028 27.753 28.738 0.072 0.000 0.896 96 Q HN 0.416 nan 8.270 nan 0.000 0.428 97 V N 1.318 120.950 119.914 -0.471 0.000 2.380 97 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 97 V C 2.340 178.332 176.094 -0.169 0.000 1.063 97 V CA 2.034 64.052 62.300 -0.471 0.000 1.055 97 V CB -0.619 30.897 31.823 -0.511 0.000 0.657 97 V HN 0.293 nan 8.190 nan 0.000 0.455 98 R N -0.665 119.760 120.500 -0.125 0.000 2.119 98 R HA 0.031 4.371 4.340 -0.000 0.000 0.222 98 R C 2.282 178.568 176.300 -0.023 0.000 1.088 98 R CA 0.840 56.900 56.100 -0.066 0.000 0.984 98 R CB -0.241 30.021 30.300 -0.062 0.000 0.884 98 R HN 0.380 nan 8.270 nan 0.000 0.447 99 L N 0.793 122.012 121.223 -0.006 0.000 1.989 99 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 99 L C 2.486 179.378 176.870 0.037 0.000 1.071 99 L CA 1.626 56.479 54.840 0.021 0.000 0.749 99 L CB -1.001 41.082 42.059 0.040 0.000 0.890 99 L HN 0.328 nan 8.230 nan 0.000 0.431 100 L N -0.164 121.098 121.223 0.065 0.000 2.012 100 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 100 L C 2.722 179.622 176.870 0.050 0.000 1.073 100 L CA 1.599 56.490 54.840 0.084 0.000 0.748 100 L CB -0.242 41.916 42.059 0.166 0.000 0.891 100 L HN 0.239 nan 8.230 nan 0.000 0.431 101 L N -0.093 121.145 121.223 0.024 0.000 2.046 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 101 L C 2.390 179.267 176.870 0.013 0.000 1.077 101 L CA 1.987 56.834 54.840 0.012 0.000 0.747 101 L CB -0.769 41.282 42.059 -0.013 0.000 0.896 101 L HN 0.257 nan 8.230 nan 0.000 0.432 102 G N -1.327 107.478 108.800 0.010 0.000 2.418 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 102 G C 1.616 176.526 174.900 0.016 0.000 1.158 102 G CA 0.735 45.840 45.100 0.010 0.000 0.771 102 G HN 0.597 nan 8.290 nan 0.000 0.545 103 A N 0.589 123.423 122.820 0.023 0.000 1.883 103 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 103 A C 2.458 180.058 177.584 0.028 0.000 1.186 103 A CA 1.407 53.459 52.037 0.026 0.000 0.624 103 A CB -0.473 18.546 19.000 0.033 0.000 0.822 103 A HN 0.353 nan 8.150 nan 0.000 0.444 104 L N -1.202 120.040 121.223 0.033 0.000 2.027 104 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 104 L C 2.935 179.821 176.870 0.027 0.000 1.074 104 L CA 1.549 56.411 54.840 0.036 0.000 0.745 104 L CB -0.593 41.493 42.059 0.045 0.000 0.898 104 L HN 0.476 nan 8.230 nan 0.000 0.433 105 Q N -0.928 118.885 119.800 0.021 0.000 2.096 105 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 105 Q C 2.459 178.467 176.000 0.014 0.000 0.982 105 Q CA 1.962 57.775 55.803 0.016 0.000 0.850 105 Q CB -0.172 28.572 28.738 0.010 0.000 0.901 105 Q HN 0.366 nan 8.270 nan 0.000 0.422 106 S N 0.375 116.084 115.700 0.014 0.000 2.345 106 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 106 S C 1.798 176.405 174.600 0.012 0.000 1.031 106 S CA 0.665 58.872 58.200 0.012 0.000 0.996 106 S CB -0.316 62.891 63.200 0.012 0.000 0.882 106 S HN 0.440 nan 8.310 nan 0.000 0.445 107 L N 0.797 122.030 121.223 0.016 0.000 2.081 107 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 107 L C 1.924 178.802 176.870 0.014 0.000 1.080 107 L CA 1.629 56.478 54.840 0.016 0.000 0.754 107 L CB -0.297 41.775 42.059 0.021 0.000 0.893 107 L HN 0.435 nan 8.230 nan 0.000 0.433 108 L N -1.192 120.040 121.223 0.015 0.000 2.477 108 L HA 0.117 4.457 4.340 -0.000 0.000 0.220 108 L C 1.579 178.455 176.870 0.009 0.000 1.106 108 L CA 0.768 55.616 54.840 0.013 0.000 0.851 108 L CB -0.229 41.840 42.059 0.017 0.000 0.994 108 L HN 0.536 nan 8.230 nan 0.000 0.462 109 G N 0.657 109.463 108.800 0.009 0.000 2.162 109 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 109 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 109 G C 0.362 175.265 174.900 0.006 0.000 0.976 109 G CA 0.710 45.813 45.100 0.006 0.000 0.655 109 G HN 0.390 nan 8.290 nan 0.000 0.533 110 T N -1.283 113.275 114.554 0.007 0.000 2.769 110 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 110 T C -0.821 173.883 174.700 0.008 0.000 1.400 110 T CA -0.164 61.940 62.100 0.007 0.000 1.007 110 T CB 1.503 70.374 68.868 0.006 0.000 1.392 110 T HN 0.279 nan 8.240 nan 0.000 0.500 111 Q N 1.437 121.241 119.800 0.006 0.000 2.214 111 Q HA 0.611 4.951 4.340 -0.000 0.000 0.251 111 Q C -1.032 174.972 176.000 0.008 0.000 0.936 111 Q CA -0.978 54.828 55.803 0.006 0.000 0.894 111 Q CB 1.482 30.221 28.738 0.002 0.000 1.252 111 Q HN 0.341 nan 8.270 nan 0.000 0.448 112 L N 1.439 122.668 121.223 0.010 0.000 2.301 112 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 112 L C -2.211 174.665 176.870 0.010 0.000 1.016 112 L CA -2.292 52.555 54.840 0.012 0.000 0.821 112 L CB 0.962 43.032 42.059 0.019 0.000 1.346 112 L HN 0.479 nan 8.230 nan 0.000 0.429 113 P HA 0.270 nan 4.420 nan 0.000 0.272 113 P C -2.557 174.748 177.300 0.009 0.000 1.240 113 P CA -1.002 62.102 63.100 0.007 0.000 0.791 113 P CB -0.287 31.418 31.700 0.008 0.000 0.978 114 P HA 0.140 nan 4.420 nan 0.000 0.271 114 P C -0.546 176.760 177.300 0.010 0.000 1.220 114 P CA 0.401 63.504 63.100 0.004 0.000 0.768 114 P CB 0.479 32.179 31.700 -0.001 0.000 0.848 115 Q N 1.236 121.045 119.800 0.015 0.000 2.756 115 Q HA 0.525 4.865 4.340 -0.000 0.000 0.295 115 Q C -0.721 175.294 176.000 0.026 0.000 0.903 115 Q CA -0.220 55.595 55.803 0.021 0.000 0.768 115 Q CB 2.392 31.145 28.738 0.026 0.000 1.472 115 Q HN 0.719 nan 8.270 nan 0.000 0.416 116 G N 1.273 110.090 108.800 0.029 0.000 2.661 116 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.685 116 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.685 116 G C -1.211 173.701 174.900 0.019 0.000 1.298 116 G CA -0.626 44.493 45.100 0.031 0.000 0.855 116 G HN 0.533 nan 8.290 nan 0.000 0.560 117 R N 0.411 120.921 120.500 0.016 0.000 2.491 117 R HA 0.527 4.867 4.340 -0.000 0.000 0.283 117 R C 0.670 176.972 176.300 0.002 0.000 1.072 117 R CA 0.724 56.829 56.100 0.008 0.000 1.048 117 R CB 0.559 30.862 30.300 0.006 0.000 0.983 117 R HN 0.881 nan 8.270 nan 0.000 0.450 118 T N -1.396 113.159 114.554 0.001 0.000 2.906 118 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 118 T C -0.097 174.599 174.700 -0.005 0.000 1.075 118 T CA -0.989 61.113 62.100 0.003 0.000 1.005 118 T CB 2.069 70.940 68.868 0.004 0.000 1.136 118 T HN 0.582 nan 8.240 nan 0.000 0.498 119 T N -1.274 113.283 114.554 0.005 0.000 2.924 119 T HA 0.829 5.179 4.350 -0.000 0.000 0.291 119 T C -0.269 174.392 174.700 -0.065 0.000 1.045 119 T CA -0.960 61.115 62.100 -0.042 0.000 1.015 119 T CB 1.505 70.356 68.868 -0.028 0.000 1.103 119 T HN 1.165 nan 8.240 nan 0.000 0.496 120 A N 1.519 124.224 122.820 -0.192 0.000 2.325 120 A HA 0.729 5.049 4.320 -0.000 0.000 0.333 120 A C -0.668 176.680 177.584 -0.393 0.000 1.155 120 A CA -0.765 51.173 52.037 -0.165 0.000 0.814 120 A CB 0.680 19.617 19.000 -0.104 0.000 1.206 120 A HN 0.958 nan 8.150 nan 0.000 0.482 121 H N 1.331 120.398 119.070 -0.004 0.000 2.782 121 H HA 0.281 4.837 4.556 -0.000 0.000 0.347 121 H C -0.114 175.220 175.328 0.010 0.000 1.038 121 H CA -0.511 55.539 56.048 0.003 0.000 1.255 121 H CB 2.265 32.030 29.762 0.004 0.000 1.623 121 H HN 0.819 nan 8.280 nan 0.000 0.525 122 K N 0.553 121.020 120.400 0.111 0.000 2.202 122 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 122 K C 0.225 176.887 176.600 0.103 0.000 1.051 122 K CA 0.164 56.501 56.287 0.083 0.000 0.977 122 K CB 0.349 32.880 32.500 0.050 0.000 0.792 122 K HN 0.367 nan 8.250 nan 0.000 0.469 123 D N 1.893 122.371 120.400 0.129 0.000 2.402 123 D HA -0.019 4.621 4.640 -0.000 0.000 0.268 123 D C -1.867 174.496 176.300 0.106 0.000 1.294 123 D CA -1.595 52.474 54.000 0.116 0.000 0.945 123 D CB 1.146 42.023 40.800 0.127 0.000 1.112 123 D HN -0.077 nan 8.370 nan 0.000 0.517 124 P HA -0.146 nan 4.420 nan 0.000 0.216 124 P C 1.168 178.579 177.300 0.185 0.000 1.150 124 P CA 0.815 64.003 63.100 0.146 0.000 0.837 124 P CB 0.186 31.983 31.700 0.162 0.000 0.786 125 N N -0.115 118.669 118.700 0.139 0.000 2.061 125 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 125 N C 1.643 177.176 175.510 0.039 0.000 1.030 125 N CA 1.782 54.910 53.050 0.131 0.000 0.856 125 N CB -0.547 38.024 38.487 0.140 0.000 1.023 125 N HN 0.083 nan 8.380 nan 0.000 0.424 126 A N 1.273 124.066 122.820 -0.046 0.000 2.172 126 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 126 A C 2.154 179.616 177.584 -0.204 0.000 1.154 126 A CA 0.600 52.500 52.037 -0.229 0.000 0.701 126 A CB -0.517 18.126 19.000 -0.595 0.000 0.789 126 A HN 0.501 nan 8.150 nan 0.000 0.465 127 I N -4.700 115.826 120.570 -0.073 0.000 2.400 127 I HA 0.014 4.184 4.170 -0.000 0.000 0.248 127 I C 1.940 178.006 176.117 -0.086 0.000 1.109 127 I CA 1.184 62.441 61.300 -0.073 0.000 1.425 127 I CB -0.343 37.622 38.000 -0.059 0.000 1.094 127 I HN 0.067 nan 8.210 nan 0.000 0.425 128 F N 0.682 120.533 119.950 -0.166 0.000 2.411 128 F HA -0.159 4.368 4.527 0.000 0.000 0.299 128 F C 2.063 177.713 175.800 -0.251 0.000 1.077 128 F CA 1.053 58.905 58.000 -0.247 0.000 1.439 128 F CB -0.082 38.588 39.000 -0.550 0.000 1.085 128 F HN 0.218 nan 8.300 nan 0.000 0.564 129 L N -0.950 120.247 121.223 -0.044 0.000 2.349 129 L HA -0.025 4.315 4.340 -0.000 0.000 0.200 129 L C 2.544 179.404 176.870 -0.016 0.000 1.064 129 L CA 1.464 56.274 54.840 -0.050 0.000 0.821 129 L CB -1.154 40.857 42.059 -0.080 0.000 1.027 129 L HN 0.148 nan 8.230 nan 0.000 0.476 130 S N -0.102 115.578 115.700 -0.032 0.000 2.400 130 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 130 S C 1.977 176.632 174.600 0.091 0.000 1.025 130 S CA 1.101 59.312 58.200 0.019 0.000 0.993 130 S CB -0.998 62.198 63.200 -0.007 0.000 0.808 130 S HN 0.346 nan 8.310 nan 0.000 0.478 131 F N 2.479 122.374 119.950 -0.093 0.000 2.069 131 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 131 F C 2.651 178.405 175.800 -0.077 0.000 1.113 131 F CA 1.739 59.679 58.000 -0.099 0.000 1.214 131 F CB -1.062 37.854 39.000 -0.140 0.000 0.978 131 F HN 0.213 nan 8.300 nan 0.000 0.474 132 Q N -1.471 118.194 119.800 -0.225 0.000 2.124 132 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 132 Q C 2.182 178.076 176.000 -0.177 0.000 0.977 132 Q CA 1.721 57.340 55.803 -0.307 0.000 0.850 132 Q CB -0.358 28.295 28.738 -0.141 0.000 0.901 132 Q HN 0.622 nan 8.270 nan 0.000 0.429 133 H N 0.086 119.051 119.070 -0.176 0.000 2.353 133 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 133 H C 1.708 176.916 175.328 -0.200 0.000 1.090 133 H CA 1.478 57.409 56.048 -0.196 0.000 1.327 133 H CB -0.100 29.493 29.762 -0.283 0.000 1.383 133 H HN 0.152 nan 8.280 nan 0.000 0.508 134 L N -0.179 120.856 121.223 -0.313 0.000 2.046 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 134 L C 2.338 179.055 176.870 -0.256 0.000 1.077 134 L CA 0.951 55.607 54.840 -0.305 0.000 0.747 134 L CB -0.285 41.709 42.059 -0.108 0.000 0.896 134 L HN 0.342 nan 8.230 nan 0.000 0.432 135 L N -0.832 120.225 121.223 -0.277 0.000 2.362 135 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 135 L C 2.415 179.190 176.870 -0.158 0.000 1.134 135 L CA 0.699 55.389 54.840 -0.249 0.000 0.807 135 L CB -0.444 41.359 42.059 -0.427 0.000 0.927 135 L HN 0.277 nan 8.230 nan 0.000 0.447 136 R N -0.685 119.727 120.500 -0.147 0.000 2.282 136 R HA 0.172 4.512 4.340 -0.000 0.000 0.195 136 R C 1.329 177.660 176.300 0.052 0.000 0.909 136 R CA 0.773 56.858 56.100 -0.024 0.000 1.039 136 R CB 0.543 30.888 30.300 0.074 0.000 1.015 136 R HN 0.338 nan 8.270 nan 0.000 0.513 137 G N 0.425 109.200 108.800 -0.042 0.000 2.667 137 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 137 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 137 G C 0.739 175.663 174.900 0.039 0.000 1.963 137 G CA -0.223 44.932 45.100 0.093 0.000 0.728 137 G HN -0.073 nan 8.290 nan 0.000 0.807 138 K N -0.036 120.195 120.400 -0.282 0.000 2.081 138 K HA -0.237 4.083 4.320 -0.000 0.000 0.222 138 K C 2.486 179.120 176.600 0.057 0.000 1.055 138 K CA 2.265 58.268 56.287 -0.474 0.000 0.954 138 K CB -0.840 31.281 32.500 -0.632 0.000 0.732 138 K HN 0.150 nan 8.250 nan 0.000 0.458 139 V N 0.687 120.610 119.914 0.016 0.000 2.295 139 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 139 V C 2.451 178.610 176.094 0.108 0.000 1.049 139 V CA 2.172 64.518 62.300 0.077 0.000 1.024 139 V CB -0.537 31.288 31.823 0.003 0.000 0.648 139 V HN 0.315 nan 8.190 nan 0.000 0.447 140 R N -0.410 120.138 120.500 0.081 0.000 2.066 140 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 140 R C 2.039 178.376 176.300 0.061 0.000 1.131 140 R CA 1.685 57.808 56.100 0.038 0.000 0.955 140 R CB -0.456 29.834 30.300 -0.016 0.000 0.851 140 R HN 0.437 nan 8.270 nan 0.000 0.432 141 F N -0.476 119.539 119.950 0.109 0.000 2.722 141 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 141 F C 1.264 177.173 175.800 0.182 0.000 1.175 141 F CA 0.541 58.638 58.000 0.161 0.000 1.462 141 F CB 0.326 39.472 39.000 0.244 0.000 1.111 141 F HN 0.086 nan 8.300 nan 0.000 0.592 142 L N -0.774 120.639 121.223 0.317 0.000 3.168 142 L HA 0.262 4.602 4.340 -0.000 0.000 0.277 142 L C 0.894 177.835 176.870 0.118 0.000 1.245 142 L CA 0.180 55.146 54.840 0.209 0.000 1.035 142 L CB -0.013 42.194 42.059 0.248 0.000 1.399 142 L HN 0.007 nan 8.230 nan 0.000 0.580 143 M N -1.140 118.509 119.600 0.082 0.000 2.338 143 M HA 0.159 4.639 4.480 -0.000 0.000 0.276 143 M C 1.630 177.939 176.300 0.015 0.000 1.057 143 M CA 0.506 55.830 55.300 0.038 0.000 1.079 143 M CB 0.558 33.171 32.600 0.022 0.000 1.547 143 M HN 0.442 nan 8.290 nan 0.000 0.549 144 L N 0.937 122.163 121.223 0.006 0.000 2.179 144 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 144 L C 1.175 178.046 176.870 0.002 0.000 1.096 144 L CA 0.820 55.648 54.840 -0.020 0.000 0.779 144 L CB -0.132 41.880 42.059 -0.078 0.000 0.922 144 L HN 0.067 nan 8.230 nan 0.000 0.443 145 V N -0.607 119.323 119.914 0.026 0.000 2.159 145 V HA 0.508 4.628 4.120 -0.000 0.000 0.296 145 V C 1.553 177.657 176.094 0.016 0.000 1.762 145 V CA -0.006 62.309 62.300 0.026 0.000 1.708 145 V CB -1.658 30.187 31.823 0.037 0.000 1.484 145 V HN 0.641 nan 8.190 nan 0.000 0.512 146 G N 1.488 110.294 108.800 0.009 0.000 4.982 146 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.351 146 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.351 146 G C 1.176 176.082 174.900 0.009 0.000 1.462 146 G CA 0.590 45.694 45.100 0.007 0.000 1.248 146 G HN 2.664 nan 8.290 nan 0.000 0.842 147 G N -2.428 106.379 108.800 0.011 0.000 2.770 147 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 147 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 147 G C 0.045 174.952 174.900 0.010 0.000 1.180 147 G CA 0.275 45.384 45.100 0.014 0.000 0.767 147 G HN 1.732 nan 8.290 nan 0.000 0.646 148 S N 1.762 117.468 115.700 0.010 0.000 3.613 148 S HA 0.389 4.859 4.470 -0.000 0.000 0.220 148 S C 1.421 176.027 174.600 0.011 0.000 1.261 148 S CA 1.442 59.647 58.200 0.009 0.000 1.143 148 S CB -1.136 62.068 63.200 0.007 0.000 1.315 148 S HN 2.539 nan 8.310 nan 0.000 0.450 149 T N -0.590 113.970 114.554 0.011 0.000 0.541 149 T HA -0.266 4.084 4.350 -0.000 0.000 0.774 149 T C 0.432 175.142 174.700 0.017 0.000 0.992 149 T CA 0.802 62.909 62.100 0.012 0.000 4.077 149 T CB -0.736 68.138 68.868 0.010 0.000 2.303 149 T HN 0.212 nan 8.240 nan 0.000 0.398 150 L N 0.990 122.224 121.223 0.018 0.000 2.675 150 L HA 0.507 4.847 4.340 -0.000 0.000 0.178 150 L C 2.304 179.187 176.870 0.022 0.000 1.135 150 L CA 1.045 55.899 54.840 0.023 0.000 0.855 150 L CB -0.105 41.970 42.059 0.027 0.000 1.235 150 L HN 1.346 nan 8.230 nan 0.000 0.499 151 c N 0.000 118.612 118.600 0.020 0.000 2.653 151 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 151 c CA 0.000 56.340 56.329 0.018 0.000 1.963 151 c CB 0.000 42.519 42.510 0.015 0.000 2.134 151 c HN 0.000 nan 8.230 nan 0.000 0.568