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 1at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.915 174.900 0.024 0.000 0.946 8 G CA 0.000 45.118 45.100 0.031 0.000 0.502 9 V N 1.405 121.330 119.914 0.019 0.000 2.324 9 V HA 0.480 4.600 4.120 -0.000 0.000 0.244 9 V C 0.529 176.629 176.094 0.011 0.000 1.144 9 V CA 1.292 63.599 62.300 0.012 0.000 1.158 9 V CB -0.987 30.840 31.823 0.008 0.000 1.254 9 V HN 1.313 nan 8.190 nan 0.000 0.492 10 E N 3.878 124.087 120.200 0.015 0.000 9.129 10 E HA 0.066 4.416 4.350 -0.000 0.000 0.468 10 E C -0.623 175.998 176.600 0.035 0.000 1.365 10 E CA 1.082 57.494 56.400 0.019 0.000 2.372 10 E CB -0.821 28.883 29.700 0.007 0.000 1.025 10 E HN 1.685 nan 8.360 nan 0.000 0.292 11 A N 0.880 123.729 122.820 0.049 0.000 2.604 11 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 11 A C -0.941 176.697 177.584 0.088 0.000 1.067 11 A CA -0.185 51.909 52.037 0.094 0.000 0.683 11 A CB 1.056 20.142 19.000 0.145 0.000 1.281 11 A HN 1.216 nan 8.150 nan 0.000 0.407 12 I N -1.533 119.083 120.570 0.075 0.000 2.908 12 I HA 0.468 4.638 4.170 -0.000 0.000 0.300 12 I C 0.134 175.998 176.117 -0.422 0.000 1.385 12 I CA -0.895 60.364 61.300 -0.068 0.000 1.004 12 I CB 1.956 39.887 38.000 -0.115 0.000 1.309 12 I HN 0.801 nan 8.210 nan 0.000 0.449 13 K N 3.120 123.129 120.400 -0.652 0.000 2.015 13 K HA 0.139 4.459 4.320 -0.000 0.000 0.215 13 K C 0.842 177.158 176.600 -0.475 0.000 1.027 13 K CA 0.329 55.937 56.287 -1.132 0.000 0.960 13 K CB 0.122 32.280 32.500 -0.571 0.000 0.798 13 K HN 0.756 nan 8.250 nan 0.000 0.447 14 R N -0.334 120.041 120.500 -0.209 0.000 2.500 14 R HA 0.411 4.751 4.340 -0.000 0.000 0.277 14 R C -0.607 175.614 176.300 -0.133 0.000 1.026 14 R CA 0.292 56.396 56.100 0.007 0.000 1.058 14 R CB 1.377 31.750 30.300 0.121 0.000 1.078 14 R HN 0.636 nan 8.270 nan 0.000 0.509 15 G N 0.711 109.311 108.800 -0.334 0.000 2.357 15 G HA2 0.064 4.024 3.960 -0.000 0.000 0.289 15 G HA3 0.064 4.024 3.960 -0.000 0.000 0.289 15 G C -1.465 172.932 174.900 -0.839 0.000 1.302 15 G CA -0.645 43.932 45.100 -0.872 0.000 0.936 15 G HN 0.634 nan 8.290 nan 0.000 0.513 16 T N -0.489 113.703 114.554 -0.603 0.000 2.863 16 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 16 T C -0.723 173.884 174.700 -0.156 0.000 1.009 16 T CA -0.553 61.363 62.100 -0.306 0.000 0.989 16 T CB 2.108 70.830 68.868 -0.244 0.000 1.004 16 T HN 1.013 nan 8.240 nan 0.000 0.455 17 V N 3.631 123.496 119.914 -0.081 0.000 2.525 17 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 17 V C -0.591 175.489 176.094 -0.024 0.000 1.034 17 V CA -0.787 61.483 62.300 -0.050 0.000 0.863 17 V CB 1.437 33.236 31.823 -0.040 0.000 0.999 17 V HN 0.781 nan 8.190 nan 0.000 0.423 18 I N 3.892 124.449 120.570 -0.021 0.000 2.412 18 I HA 0.622 4.792 4.170 -0.000 0.000 0.296 18 I C -0.493 175.592 176.117 -0.053 0.000 0.987 18 I CA -0.214 61.084 61.300 -0.003 0.000 1.180 18 I CB 1.878 39.895 38.000 0.028 0.000 1.340 18 I HN 0.602 nan 8.210 nan 0.000 0.455 19 D N 1.721 122.064 120.400 -0.095 0.000 2.570 19 D HA 0.463 5.103 4.640 -0.000 0.000 0.244 19 D C -0.878 175.187 176.300 -0.393 0.000 1.178 19 D CA -0.329 53.491 54.000 -0.300 0.000 0.881 19 D CB 0.913 41.462 40.800 -0.418 0.000 1.453 19 D HN 0.689 nan 8.370 nan 0.000 0.447 20 H N -0.299 118.787 119.070 0.025 0.000 2.886 20 H HA -0.141 4.415 4.556 -0.000 0.000 0.294 20 H C -0.402 174.945 175.328 0.030 0.000 1.246 20 H CA 0.425 56.489 56.048 0.026 0.000 1.142 20 H CB -1.935 27.843 29.762 0.027 0.000 1.358 20 H HN 0.268 nan 8.280 nan 0.000 0.406 21 I N 1.518 122.100 120.570 0.020 0.000 2.471 21 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 21 I C -1.751 174.389 176.117 0.038 0.000 1.079 21 I CA -1.747 59.575 61.300 0.036 0.000 1.398 21 I CB 0.813 38.817 38.000 0.006 0.000 1.403 21 I HN -0.087 nan 8.210 nan 0.000 0.530 22 P HA 0.000 nan 4.420 nan 0.000 0.266 22 P C -0.630 176.684 177.300 0.023 0.000 1.195 22 P CA -0.111 63.014 63.100 0.041 0.000 0.768 22 P CB 0.591 32.321 31.700 0.051 0.000 0.838 23 A N 3.332 126.164 122.820 0.019 0.000 2.477 23 A HA 0.176 4.496 4.320 -0.000 0.000 0.246 23 A C 0.368 177.956 177.584 0.007 0.000 1.078 23 A CA 0.223 52.265 52.037 0.009 0.000 0.770 23 A CB -0.569 18.433 19.000 0.004 0.000 1.011 23 A HN 0.609 nan 8.150 nan 0.000 0.494 24 Q N 0.159 119.962 119.800 0.005 0.000 2.493 24 Q HA -0.158 4.182 4.340 -0.000 0.000 0.278 24 Q C 0.272 176.276 176.000 0.005 0.000 1.216 24 Q CA 1.111 56.919 55.803 0.009 0.000 0.875 24 Q CB -1.569 27.168 28.738 -0.002 0.000 1.262 24 Q HN 0.711 nan 8.270 nan 0.000 0.468 25 I N -3.292 117.278 120.570 0.000 0.000 4.197 25 I HA 0.141 4.311 4.170 -0.000 0.000 0.307 25 I C 2.145 178.229 176.117 -0.055 0.000 1.236 25 I CA 1.343 62.622 61.300 -0.034 0.000 1.321 25 I CB -0.902 37.092 38.000 -0.010 0.000 1.309 25 I HN 0.331 nan 8.210 nan 0.000 0.450 26 G N 0.876 109.666 108.800 -0.018 0.000 2.469 26 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 26 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 26 G C 1.720 176.606 174.900 -0.022 0.000 1.136 26 G CA 0.790 45.874 45.100 -0.027 0.000 0.759 26 G HN 0.311 nan 8.290 nan 0.000 0.562 27 F N 1.055 120.937 119.950 -0.114 0.000 2.206 27 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 27 F C 2.779 178.488 175.800 -0.153 0.000 1.090 27 F CA 1.351 59.283 58.000 -0.113 0.000 1.323 27 F CB 0.110 39.058 39.000 -0.087 0.000 1.028 27 F HN 0.031 nan 8.300 nan 0.000 0.492 28 K N 0.350 120.654 120.400 -0.160 0.000 2.097 28 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 28 K C 1.948 178.285 176.600 -0.438 0.000 1.049 28 K CA 1.622 57.727 56.287 -0.304 0.000 0.933 28 K CB -0.355 31.971 32.500 -0.289 0.000 0.717 28 K HN 0.342 nan 8.250 nan 0.000 0.442 29 L N 0.805 121.766 121.223 -0.437 0.000 2.083 29 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 29 L C 2.346 178.886 176.870 -0.550 0.000 1.083 29 L CA 0.562 55.025 54.840 -0.628 0.000 0.752 29 L CB -0.415 41.361 42.059 -0.471 0.000 0.899 29 L HN 0.228 nan 8.230 nan 0.000 0.433 30 L N -0.419 120.571 121.223 -0.389 0.000 2.083 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 30 L C 2.617 179.279 176.870 -0.346 0.000 1.083 30 L CA 1.678 56.325 54.840 -0.322 0.000 0.752 30 L CB -0.780 41.089 42.059 -0.317 0.000 0.899 30 L HN 0.274 nan 8.230 nan 0.000 0.433 31 S N -0.087 115.344 115.700 -0.449 0.000 2.335 31 S HA -0.138 4.332 4.470 -0.000 0.000 0.216 31 S C 1.989 176.457 174.600 -0.220 0.000 1.032 31 S CA 0.958 58.945 58.200 -0.356 0.000 1.000 31 S CB -0.368 62.596 63.200 -0.393 0.000 0.928 31 S HN 0.312 nan 8.310 nan 0.000 0.434 32 L N 0.465 121.531 121.223 -0.263 0.000 1.956 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 32 L C 1.898 178.832 176.870 0.107 0.000 1.073 32 L CA 1.650 56.419 54.840 -0.118 0.000 0.762 32 L CB -0.623 41.283 42.059 -0.255 0.000 0.889 32 L HN 0.321 nan 8.230 nan 0.000 0.433 33 F N -0.053 119.874 119.950 -0.039 0.000 2.754 33 F HA 0.019 4.546 4.527 -0.000 0.000 0.303 33 F C 0.630 176.413 175.800 -0.029 0.000 1.196 33 F CA -0.456 57.535 58.000 -0.015 0.000 1.416 33 F CB 0.013 39.012 39.000 -0.002 0.000 1.092 33 F HN 0.088 nan 8.300 nan 0.000 0.541 34 K N 0.627 121.073 120.400 0.076 0.000 3.035 34 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 34 K C 0.559 177.168 176.600 0.015 0.000 1.024 34 K CA 0.329 56.631 56.287 0.024 0.000 0.748 34 K CB -2.123 30.402 32.500 0.041 0.000 1.247 34 K HN 0.491 nan 8.250 nan 0.000 0.482 35 L N 0.342 121.564 121.223 -0.002 0.000 2.622 35 L HA -0.073 4.267 4.340 -0.000 0.000 0.233 35 L C 1.936 178.796 176.870 -0.016 0.000 1.156 35 L CA 1.453 56.294 54.840 0.001 0.000 0.866 35 L CB -0.498 41.555 42.059 -0.011 0.000 0.980 35 L HN 0.326 nan 8.230 nan 0.000 0.448 36 T N -4.634 109.905 114.554 -0.025 0.000 3.014 36 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 36 T C 0.691 175.385 174.700 -0.009 0.000 1.060 36 T CA -0.202 61.886 62.100 -0.021 0.000 1.040 36 T CB 0.014 68.861 68.868 -0.034 0.000 0.971 36 T HN 0.096 nan 8.240 nan 0.000 0.497 37 E N 2.001 122.198 120.200 -0.005 0.000 1.932 37 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 37 E C -0.697 175.906 176.600 0.006 0.000 1.159 37 E CA 0.119 56.521 56.400 0.002 0.000 0.905 37 E CB 0.321 30.025 29.700 0.007 0.000 1.059 37 E HN 0.169 nan 8.360 nan 0.000 0.400 38 T N 1.485 116.041 114.554 0.003 0.000 3.094 38 T HA 0.038 4.388 4.350 -0.000 0.000 0.373 38 T C -0.764 173.937 174.700 0.001 0.000 1.806 38 T CA -0.753 61.348 62.100 0.002 0.000 1.107 38 T CB 1.097 69.964 68.868 -0.002 0.000 1.632 38 T HN 0.386 nan 8.240 nan 0.000 0.488 39 D N 0.755 121.156 120.400 0.001 0.000 2.433 39 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 39 D C -0.105 176.194 176.300 -0.001 0.000 1.114 39 D CA 0.146 54.147 54.000 0.002 0.000 0.837 39 D CB 0.747 41.549 40.800 0.004 0.000 0.984 39 D HN 0.375 nan 8.370 nan 0.000 0.505 40 Q N 0.475 120.271 119.800 -0.005 0.000 2.221 40 Q HA 0.267 4.607 4.340 -0.000 0.000 0.242 40 Q C 0.165 176.157 176.000 -0.013 0.000 0.940 40 Q CA -0.501 55.296 55.803 -0.010 0.000 0.896 40 Q CB 1.110 29.837 28.738 -0.019 0.000 1.226 40 Q HN -0.137 nan 8.270 nan 0.000 0.463 41 R N 1.317 121.809 120.500 -0.013 0.000 2.538 41 R HA 0.107 4.447 4.340 -0.000 0.000 0.282 41 R C -0.994 175.295 176.300 -0.020 0.000 1.009 41 R CA 0.508 56.601 56.100 -0.011 0.000 1.063 41 R CB -0.326 29.969 30.300 -0.007 0.000 0.945 41 R HN 0.695 nan 8.270 nan 0.000 0.414 42 I N 2.464 123.025 120.570 -0.014 0.000 2.582 42 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 42 I C -0.279 175.832 176.117 -0.011 0.000 1.066 42 I CA -0.548 60.742 61.300 -0.017 0.000 1.053 42 I CB 2.575 40.567 38.000 -0.014 0.000 1.241 42 I HN 0.451 nan 8.210 nan 0.000 0.421 43 T N 6.056 120.602 114.554 -0.014 0.000 2.812 43 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 43 T C -0.496 174.199 174.700 -0.008 0.000 0.990 43 T CA -0.382 61.713 62.100 -0.008 0.000 0.960 43 T CB 1.155 70.018 68.868 -0.009 0.000 0.948 43 T HN 0.163 nan 8.240 nan 0.000 0.438 44 I N 2.031 122.601 120.570 0.000 0.000 2.406 44 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 44 I C 0.770 176.887 176.117 0.000 0.000 0.999 44 I CA -0.536 60.766 61.300 0.004 0.000 1.124 44 I CB 1.784 39.800 38.000 0.027 0.000 1.289 44 I HN 0.806 nan 8.210 nan 0.000 0.441 45 G N 7.178 115.974 108.800 -0.007 0.000 3.161 45 G HA2 0.515 4.475 3.960 -0.000 0.000 0.328 45 G HA3 0.515 4.475 3.960 -0.000 0.000 0.328 45 G C -0.203 174.691 174.900 -0.010 0.000 1.037 45 G CA -0.425 44.668 45.100 -0.011 0.000 1.416 45 G HN 0.467 nan 8.290 nan 0.000 0.486 46 L N 1.479 122.696 121.223 -0.009 0.000 2.361 46 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 46 L C 0.873 177.731 176.870 -0.020 0.000 1.113 46 L CA -0.405 54.427 54.840 -0.014 0.000 0.849 46 L CB 0.468 42.511 42.059 -0.027 0.000 1.155 46 L HN 0.653 nan 8.230 nan 0.000 0.452 47 N N 2.342 121.032 118.700 -0.016 0.000 2.708 47 N HA -0.182 4.558 4.740 -0.000 0.000 0.255 47 N C -0.312 175.190 175.510 -0.013 0.000 1.046 47 N CA 0.209 53.250 53.050 -0.015 0.000 0.715 47 N CB -0.499 37.974 38.487 -0.023 0.000 0.895 47 N HN 0.450 nan 8.380 nan 0.000 0.545 48 L N -0.398 120.819 121.223 -0.011 0.000 2.777 48 L HA 0.588 4.928 4.340 -0.000 0.000 0.195 48 L C -1.438 175.430 176.870 -0.002 0.000 1.190 48 L CA -1.327 53.507 54.840 -0.009 0.000 0.933 48 L CB -0.164 41.888 42.059 -0.013 0.000 1.758 48 L HN 0.170 nan 8.230 nan 0.000 0.515 49 P HA 0.317 nan 4.420 nan 0.000 0.317 49 P C -1.748 175.565 177.300 0.022 0.000 1.301 49 P CA -0.515 62.592 63.100 0.011 0.000 0.799 49 P CB 1.742 33.449 31.700 0.011 0.000 1.344 50 S N -3.171 112.550 115.700 0.034 0.000 2.240 50 S HA 0.350 4.820 4.470 -0.000 0.000 0.234 50 S C 1.025 175.653 174.600 0.046 0.000 0.850 50 S CA -0.217 58.018 58.200 0.059 0.000 1.015 50 S CB -0.379 62.869 63.200 0.080 0.000 1.268 50 S HN 0.631 nan 8.310 nan 0.000 0.384 51 G N 3.261 112.085 108.800 0.040 0.000 2.597 51 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.222 51 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.222 51 G C 1.432 176.347 174.900 0.024 0.000 1.135 51 G CA 1.720 46.836 45.100 0.028 0.000 0.759 51 G HN 0.881 nan 8.290 nan 0.000 0.595 52 E N -0.523 119.693 120.200 0.027 0.000 2.112 52 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 52 E C 1.370 177.984 176.600 0.023 0.000 0.979 52 E CA 0.727 57.140 56.400 0.021 0.000 0.814 52 E CB -0.176 29.533 29.700 0.015 0.000 0.762 52 E HN 0.372 nan 8.360 nan 0.000 0.460 53 M N 0.639 120.258 119.600 0.032 0.000 3.200 53 M HA 0.366 4.846 4.480 -0.000 0.000 0.335 53 M C 0.764 177.083 176.300 0.032 0.000 1.446 53 M CA 0.014 55.333 55.300 0.032 0.000 0.691 53 M CB 0.303 32.926 32.600 0.038 0.000 1.409 53 M HN 0.243 nan 8.290 nan 0.000 0.488 54 G N 2.467 111.283 108.800 0.026 0.000 3.947 54 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.365 54 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.365 54 G C 0.529 175.441 174.900 0.020 0.000 1.532 54 G CA 1.084 46.196 45.100 0.020 0.000 1.426 54 G HN 0.597 nan 8.290 nan 0.000 0.794 55 R N 1.428 121.939 120.500 0.018 0.000 2.637 55 R HA 0.684 5.024 4.340 -0.000 0.000 0.291 55 R C -0.333 175.978 176.300 0.018 0.000 0.963 55 R CA -0.266 55.842 56.100 0.013 0.000 0.901 55 R CB 1.838 32.141 30.300 0.005 0.000 1.160 55 R HN 0.805 nan 8.270 nan 0.000 0.457 56 K N 1.625 122.032 120.400 0.012 0.000 2.477 56 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 56 K C -1.373 175.223 176.600 -0.007 0.000 0.952 56 K CA -0.921 55.371 56.287 0.010 0.000 0.826 56 K CB 2.053 34.560 32.500 0.012 0.000 1.331 56 K HN 0.454 nan 8.250 nan 0.000 0.437 57 D N 1.568 121.963 120.400 -0.007 0.000 2.294 57 D HA 0.427 5.067 4.640 -0.000 0.000 0.250 57 D C -0.658 175.623 176.300 -0.032 0.000 1.058 57 D CA -0.372 53.620 54.000 -0.013 0.000 0.950 57 D CB 1.589 42.388 40.800 -0.001 0.000 1.158 57 D HN 0.460 nan 8.370 nan 0.000 0.453 58 L N 0.427 121.630 121.223 -0.034 0.000 2.464 58 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 58 L C -1.770 175.081 176.870 -0.032 0.000 0.965 58 L CA -0.445 54.365 54.840 -0.050 0.000 0.833 58 L CB 1.599 43.622 42.059 -0.061 0.000 1.296 58 L HN 0.333 nan 8.230 nan 0.000 0.405 59 I N 3.793 124.344 120.570 -0.032 0.000 2.509 59 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 59 I C -0.490 175.607 176.117 -0.033 0.000 1.020 59 I CA -0.759 60.526 61.300 -0.026 0.000 1.088 59 I CB 1.975 39.961 38.000 -0.023 0.000 1.267 59 I HN 0.524 nan 8.210 nan 0.000 0.430 60 K N 6.526 126.906 120.400 -0.034 0.000 2.575 60 K HA 0.455 4.775 4.320 -0.000 0.000 0.236 60 K C -1.299 175.266 176.600 -0.058 0.000 0.976 60 K CA -0.700 55.558 56.287 -0.047 0.000 0.985 60 K CB 1.540 34.017 32.500 -0.038 0.000 1.198 60 K HN 0.386 nan 8.250 nan 0.000 0.464 61 I N 2.218 122.739 120.570 -0.081 0.000 2.308 61 I HA 0.051 4.221 4.170 -0.000 0.000 0.293 61 I C 0.772 176.799 176.117 -0.150 0.000 1.078 61 I CA -0.100 61.140 61.300 -0.100 0.000 1.292 61 I CB 0.315 38.248 38.000 -0.112 0.000 1.423 61 I HN 0.429 nan 8.210 nan 0.000 0.493 62 E N 6.921 127.053 120.200 -0.112 0.000 2.313 62 E HA 0.070 4.420 4.350 -0.000 0.000 0.276 62 E C -0.220 176.298 176.600 -0.137 0.000 1.031 62 E CA -0.401 55.925 56.400 -0.123 0.000 0.857 62 E CB 0.520 30.179 29.700 -0.068 0.000 1.040 62 E HN 0.555 nan 8.360 nan 0.000 0.408 63 N N 2.788 121.384 118.700 -0.172 0.000 2.696 63 N HA -0.179 4.561 4.740 -0.000 0.000 0.271 63 N C -1.262 174.194 175.510 -0.091 0.000 0.997 63 N CA 1.295 54.277 53.050 -0.113 0.000 0.801 63 N CB -0.887 37.585 38.487 -0.024 0.000 0.913 63 N HN 0.433 nan 8.380 nan 0.000 0.557 64 T N 0.467 114.859 114.554 -0.269 0.000 3.225 64 T HA 0.513 4.862 4.350 -0.000 0.000 0.356 64 T C -0.991 173.418 174.700 -0.485 0.000 1.460 64 T CA -0.573 61.424 62.100 -0.171 0.000 1.126 64 T CB 0.929 69.737 68.868 -0.099 0.000 1.321 64 T HN 0.105 nan 8.240 nan 0.000 0.478 65 F N 1.400 121.348 119.950 -0.003 0.000 2.577 65 F HA 0.688 5.215 4.527 -0.000 0.000 0.318 65 F C -0.157 175.641 175.800 -0.003 0.000 1.065 65 F CA -1.251 56.747 58.000 -0.003 0.000 0.929 65 F CB 1.287 40.282 39.000 -0.009 0.000 1.237 65 F HN 0.274 nan 8.300 nan 0.000 0.468 66 L N 1.810 123.123 121.223 0.150 0.000 2.350 66 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 66 L C 0.279 177.173 176.870 0.039 0.000 1.099 66 L CA -0.603 54.275 54.840 0.063 0.000 0.808 66 L CB 1.262 43.338 42.059 0.028 0.000 1.149 66 L HN 0.735 nan 8.230 nan 0.000 0.442 67 S N 0.490 116.182 115.700 -0.014 0.000 2.669 67 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 67 S C 0.708 175.269 174.600 -0.066 0.000 1.225 67 S CA -0.817 57.366 58.200 -0.028 0.000 0.991 67 S CB 1.642 64.825 63.200 -0.029 0.000 0.987 67 S HN 0.585 nan 8.310 nan 0.000 0.552 68 E N 2.005 122.175 120.200 -0.049 0.000 2.082 68 E HA -0.262 4.088 4.350 -0.000 0.000 0.215 68 E C 1.792 178.343 176.600 -0.082 0.000 1.048 68 E CA 2.228 58.597 56.400 -0.052 0.000 0.869 68 E CB -0.714 28.965 29.700 -0.036 0.000 0.773 68 E HN 0.859 nan 8.360 nan 0.000 0.466 69 D N 0.486 120.832 120.400 -0.089 0.000 2.268 69 D HA -0.338 4.302 4.640 -0.000 0.000 0.189 69 D C 1.893 178.065 176.300 -0.213 0.000 1.010 69 D CA 2.023 55.956 54.000 -0.112 0.000 0.862 69 D CB -0.707 40.038 40.800 -0.092 0.000 0.943 69 D HN 0.324 nan 8.370 nan 0.000 0.451 70 Q N 0.220 119.809 119.800 -0.351 0.000 2.061 70 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 70 Q C 2.711 178.413 176.000 -0.497 0.000 0.984 70 Q CA 1.653 56.995 55.803 -0.767 0.000 0.846 70 Q CB -0.007 28.266 28.738 -0.775 0.000 0.902 70 Q HN 0.308 nan 8.270 nan 0.000 0.421 71 V N 1.033 120.819 119.914 -0.213 0.000 2.548 71 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 71 V C 1.432 177.504 176.094 -0.038 0.000 1.055 71 V CA 1.577 63.836 62.300 -0.068 0.000 1.065 71 V CB -0.425 31.386 31.823 -0.021 0.000 0.681 71 V HN 0.310 nan 8.190 nan 0.000 0.462 72 D N -0.077 120.283 120.400 -0.066 0.000 2.183 72 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 72 D C 2.302 178.569 176.300 -0.056 0.000 0.969 72 D CA 0.940 54.912 54.000 -0.047 0.000 0.842 72 D CB -0.011 40.762 40.800 -0.045 0.000 0.957 72 D HN 0.531 nan 8.370 nan 0.000 0.484 73 Q N 0.499 120.258 119.800 -0.069 0.000 2.050 73 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 73 Q C 2.457 178.500 176.000 0.073 0.000 0.980 73 Q CA 0.619 56.401 55.803 -0.035 0.000 0.840 73 Q CB -0.171 28.627 28.738 0.100 0.000 0.898 73 Q HN 0.256 nan 8.270 nan 0.000 0.424 74 L N 0.375 121.733 121.223 0.225 0.000 2.127 74 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 74 L C 2.229 179.195 176.870 0.160 0.000 1.089 74 L CA 1.143 56.179 54.840 0.326 0.000 0.757 74 L CB -0.288 41.947 42.059 0.292 0.000 0.899 74 L HN 0.206 nan 8.230 nan 0.000 0.434 75 A N -0.366 122.491 122.820 0.061 0.000 1.877 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 75 A C 2.193 179.773 177.584 -0.007 0.000 1.186 75 A CA 1.623 53.675 52.037 0.024 0.000 0.620 75 A CB -0.743 18.252 19.000 -0.009 0.000 0.822 75 A HN 0.474 nan 8.150 nan 0.000 0.443 76 L N -1.912 119.258 121.223 -0.088 0.000 2.291 76 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 76 L C 1.887 178.688 176.870 -0.114 0.000 1.120 76 L CA 0.916 55.663 54.840 -0.155 0.000 0.799 76 L CB -0.127 41.766 42.059 -0.276 0.000 0.925 76 L HN 0.515 nan 8.230 nan 0.000 0.446 77 Y N -0.987 119.372 120.300 0.100 0.000 2.497 77 Y HA 0.324 4.874 4.550 -0.000 0.000 0.265 77 Y C 0.986 176.930 175.900 0.074 0.000 1.111 77 Y CA -0.092 58.061 58.100 0.087 0.000 1.288 77 Y CB 0.336 38.847 38.460 0.085 0.000 1.082 77 Y HN 0.034 nan 8.280 nan 0.000 0.536 78 A N 0.722 123.661 122.820 0.198 0.000 3.277 78 A HA 0.333 4.653 4.320 -0.000 0.000 0.281 78 A C -2.337 175.312 177.584 0.107 0.000 1.179 78 A CA -0.701 51.424 52.037 0.147 0.000 0.879 78 A CB 0.092 19.183 19.000 0.152 0.000 1.374 78 A HN -0.047 nan 8.150 nan 0.000 0.590 79 P HA -0.030 nan 4.420 nan 0.000 0.263 79 P C -0.008 177.322 177.300 0.049 0.000 1.386 79 P CA 0.733 63.862 63.100 0.048 0.000 0.797 79 P CB 0.549 32.263 31.700 0.023 0.000 1.381 80 Q N -1.391 118.453 119.800 0.073 0.000 2.384 80 Q HA 0.239 4.579 4.340 -0.000 0.000 0.264 80 Q C 1.156 177.234 176.000 0.130 0.000 0.825 80 Q CA 0.137 55.985 55.803 0.075 0.000 0.984 80 Q CB 0.090 28.881 28.738 0.087 0.000 1.183 80 Q HN 0.192 nan 8.270 nan 0.000 0.537 81 A N 1.716 124.629 122.820 0.155 0.000 2.386 81 A HA 0.465 4.785 4.320 -0.000 0.000 0.246 81 A C -0.090 177.621 177.584 0.211 0.000 1.089 81 A CA 0.451 52.609 52.037 0.203 0.000 0.790 81 A CB 0.255 19.336 19.000 0.136 0.000 1.042 81 A HN 0.122 nan 8.150 nan 0.000 0.497 82 T N 0.109 114.817 114.554 0.257 0.000 2.971 82 T HA 0.511 4.861 4.350 -0.000 0.000 0.304 82 T C -0.831 173.944 174.700 0.125 0.000 1.038 82 T CA -0.489 61.724 62.100 0.188 0.000 1.007 82 T CB 1.336 70.351 68.868 0.245 0.000 1.055 82 T HN 0.553 nan 8.240 nan 0.000 0.451 83 V N 3.198 123.170 119.914 0.098 0.000 2.394 83 V HA 0.511 4.630 4.120 -0.000 0.000 0.282 83 V C -0.470 175.671 176.094 0.078 0.000 1.031 83 V CA -0.941 61.407 62.300 0.080 0.000 0.881 83 V CB 1.139 33.013 31.823 0.084 0.000 0.982 83 V HN 0.801 nan 8.190 nan 0.000 0.451 84 N N 3.525 122.264 118.700 0.065 0.000 2.479 84 N HA 0.440 5.180 4.740 -0.000 0.000 0.261 84 N C -0.432 175.133 175.510 0.092 0.000 0.979 84 N CA -0.514 52.578 53.050 0.070 0.000 0.930 84 N CB 1.384 39.900 38.487 0.049 0.000 1.172 84 N HN 0.513 nan 8.380 nan 0.000 0.499 85 R N 2.242 122.831 120.500 0.148 0.000 2.242 85 R HA 0.315 4.655 4.340 -0.000 0.000 0.334 85 R C -0.342 176.085 176.300 0.211 0.000 1.071 85 R CA -0.141 56.128 56.100 0.281 0.000 0.922 85 R CB 0.433 30.867 30.300 0.223 0.000 1.023 85 R HN 0.449 nan 8.270 nan 0.000 0.458 86 I N 3.020 123.729 120.570 0.231 0.000 2.359 86 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 86 I C -0.314 175.894 176.117 0.153 0.000 1.018 86 I CA -0.677 60.688 61.300 0.108 0.000 1.173 86 I CB 1.138 39.136 38.000 -0.002 0.000 1.326 86 I HN 0.474 nan 8.210 nan 0.000 0.462 87 D N 5.240 125.698 120.400 0.097 0.000 2.256 87 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 87 D C 0.345 176.634 176.300 -0.017 0.000 1.042 87 D CA -0.391 53.644 54.000 0.058 0.000 0.841 87 D CB 1.100 41.919 40.800 0.033 0.000 1.223 87 D HN 0.465 nan 8.370 nan 0.000 0.470 88 N N 3.639 122.280 118.700 -0.098 0.000 2.691 88 N HA -0.342 4.398 4.740 -0.000 0.000 0.277 88 N C -0.376 175.093 175.510 -0.067 0.000 1.029 88 N CA 1.364 54.322 53.050 -0.153 0.000 0.798 88 N CB -1.161 37.357 38.487 0.053 0.000 0.922 88 N HN 0.613 nan 8.380 nan 0.000 0.562 89 Y N -3.324 117.003 120.300 0.045 0.000 3.666 89 Y HA -0.415 4.134 4.550 -0.000 0.000 0.412 89 Y C 0.954 176.878 175.900 0.039 0.000 1.125 89 Y CA 1.767 59.888 58.100 0.036 0.000 2.428 89 Y CB -1.621 36.854 38.460 0.025 0.000 0.885 89 Y HN 0.614 nan 8.280 nan 0.000 0.504 90 E N 1.150 121.414 120.200 0.107 0.000 2.313 90 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 90 E C -0.269 176.369 176.600 0.063 0.000 1.031 90 E CA -0.193 56.259 56.400 0.086 0.000 0.857 90 E CB 0.761 30.506 29.700 0.075 0.000 1.040 90 E HN 0.070 nan 8.360 nan 0.000 0.408 91 V N 6.512 126.463 119.914 0.062 0.000 2.266 91 V HA -0.072 4.048 4.120 -0.000 0.000 0.240 91 V C 1.397 177.524 176.094 0.055 0.000 1.225 91 V CA 0.105 62.441 62.300 0.060 0.000 1.237 91 V CB 0.052 31.908 31.823 0.056 0.000 1.343 91 V HN 0.714 nan 8.190 nan 0.000 0.496 92 V N 3.601 123.548 119.914 0.057 0.000 2.439 92 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 92 V C 1.317 177.431 176.094 0.034 0.000 1.074 92 V CA 2.135 64.458 62.300 0.038 0.000 1.076 92 V CB -0.522 31.319 31.823 0.031 0.000 0.664 92 V HN 0.933 nan 8.190 nan 0.000 0.461 93 G N -0.952 107.878 108.800 0.049 0.000 2.702 93 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 93 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 93 G C -1.272 173.664 174.900 0.060 0.000 1.463 93 G CA -0.564 44.563 45.100 0.045 0.000 0.890 93 G HN 0.086 nan 8.290 nan 0.000 0.534 94 K N 0.756 121.189 120.400 0.054 0.000 2.664 94 K HA 0.565 4.885 4.320 -0.000 0.000 0.234 94 K C -0.453 176.180 176.600 0.055 0.000 0.980 94 K CA -0.527 55.797 56.287 0.062 0.000 0.996 94 K CB 0.874 33.410 32.500 0.061 0.000 1.190 94 K HN 0.637 nan 8.250 nan 0.000 0.479 95 S N 2.929 118.663 115.700 0.057 0.000 2.501 95 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 95 S C -0.366 174.266 174.600 0.053 0.000 1.096 95 S CA -1.031 57.197 58.200 0.047 0.000 1.063 95 S CB 2.000 65.224 63.200 0.041 0.000 1.042 95 S HN 0.653 nan 8.310 nan 0.000 0.494 96 R N 1.572 122.097 120.500 0.042 0.000 2.536 96 R HA 0.541 4.880 4.340 -0.000 0.000 0.279 96 R C -2.342 173.980 176.300 0.036 0.000 1.001 96 R CA -1.930 54.196 56.100 0.044 0.000 1.027 96 R CB 0.514 30.832 30.300 0.030 0.000 1.096 96 R HN 0.553 nan 8.270 nan 0.000 0.502 97 P HA 0.078 nan 4.420 nan 0.000 0.279 97 P C -1.184 176.123 177.300 0.013 0.000 1.239 97 P CA -0.251 62.865 63.100 0.027 0.000 0.789 97 P CB 1.652 33.375 31.700 0.038 0.000 0.933 98 S N 2.336 118.038 115.700 0.004 0.000 2.503 98 S HA 0.394 4.864 4.470 -0.000 0.000 0.301 98 S C 0.100 174.694 174.600 -0.011 0.000 1.087 98 S CA -0.820 57.377 58.200 -0.004 0.000 1.042 98 S CB 0.398 63.595 63.200 -0.005 0.000 1.043 98 S HN 0.372 nan 8.310 nan 0.000 0.489 99 L N 5.432 126.644 121.223 -0.019 0.000 2.506 99 L HA 0.231 4.571 4.340 -0.000 0.000 0.281 99 L C -1.470 175.388 176.870 -0.020 0.000 1.228 99 L CA -0.996 53.828 54.840 -0.026 0.000 0.850 99 L CB 0.275 42.312 42.059 -0.036 0.000 1.110 99 L HN 0.592 nan 8.230 nan 0.000 0.496 100 P HA 0.183 nan 4.420 nan 0.000 0.284 100 P C -0.133 177.163 177.300 -0.006 0.000 1.292 100 P CA -0.548 62.545 63.100 -0.012 0.000 0.800 100 P CB 0.723 32.416 31.700 -0.011 0.000 1.188 101 E N 0.056 120.254 120.200 -0.003 0.000 2.017 101 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 101 E C 0.804 177.413 176.600 0.015 0.000 0.997 101 E CA 1.316 57.717 56.400 0.001 0.000 0.804 101 E CB 0.081 29.778 29.700 -0.004 0.000 0.757 101 E HN 0.395 nan 8.360 nan 0.000 0.448 102 R N 0.306 120.817 120.500 0.018 0.000 2.564 102 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 102 R C -1.304 175.026 176.300 0.050 0.000 1.031 102 R CA -0.475 55.648 56.100 0.039 0.000 0.904 102 R CB 1.229 31.537 30.300 0.015 0.000 1.199 102 R HN -0.066 nan 8.270 nan 0.000 0.443 103 I N 3.469 124.098 120.570 0.098 0.000 2.321 103 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 103 I C 0.237 176.438 176.117 0.140 0.000 0.998 103 I CA -0.294 61.064 61.300 0.098 0.000 1.227 103 I CB 1.031 39.086 38.000 0.092 0.000 1.368 103 I HN 0.567 nan 8.210 nan 0.000 0.466 104 D N 4.633 125.088 120.400 0.092 0.000 2.437 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.259 104 D C 0.718 177.087 176.300 0.113 0.000 1.118 104 D CA -0.237 53.822 54.000 0.097 0.000 1.017 104 D CB 0.834 41.668 40.800 0.056 0.000 1.120 104 D HN 0.603 nan 8.370 nan 0.000 0.541 105 N N -1.171 117.597 118.700 0.113 0.000 2.537 105 N HA -0.286 4.454 4.740 -0.000 0.000 0.242 105 N C 0.698 176.277 175.510 0.116 0.000 1.219 105 N CA 1.515 54.629 53.050 0.107 0.000 0.747 105 N CB -1.521 37.011 38.487 0.074 0.000 1.127 105 N HN 0.250 nan 8.380 nan 0.000 0.565 106 V N -6.394 113.603 119.914 0.139 0.000 3.350 106 V HA 0.412 4.532 4.120 -0.000 0.000 0.246 106 V C 0.685 176.867 176.094 0.147 0.000 1.363 106 V CA -0.336 62.046 62.300 0.138 0.000 1.162 106 V CB -0.140 31.774 31.823 0.152 0.000 0.947 106 V HN 0.071 nan 8.190 nan 0.000 0.454 107 L N 1.575 122.895 121.223 0.161 0.000 2.464 107 L HA 0.501 4.841 4.340 -0.000 0.000 0.264 107 L C -0.015 176.977 176.870 0.203 0.000 1.199 107 L CA 0.301 55.190 54.840 0.082 0.000 0.818 107 L CB 1.148 43.086 42.059 -0.202 0.000 1.102 107 L HN 0.051 nan 8.230 nan 0.000 0.473 108 V N 0.858 120.851 119.914 0.131 0.000 2.487 108 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 108 V C -0.384 175.852 176.094 0.236 0.000 1.028 108 V CA -0.923 61.509 62.300 0.219 0.000 0.860 108 V CB 1.781 33.690 31.823 0.143 0.000 0.991 108 V HN 0.919 nan 8.190 nan 0.000 0.427 109 C N 8.591 128.133 119.300 0.403 0.000 2.638 109 C HA 0.202 4.662 4.460 -0.000 0.000 0.410 109 C C -0.327 174.752 174.990 0.149 0.000 1.404 109 C CA -0.897 58.354 59.018 0.389 0.000 1.651 109 C CB 0.102 28.039 27.740 0.329 0.000 2.495 109 C HN 0.844 nan 8.230 nan 0.000 0.606 110 P HA -0.146 nan 4.420 nan 0.000 0.219 110 P C 0.114 177.349 177.300 -0.108 0.000 1.144 110 P CA 1.232 64.099 63.100 -0.388 0.000 0.806 110 P CB -0.196 30.904 31.700 -0.999 0.000 0.771 111 N N -0.836 117.933 118.700 0.114 0.000 2.442 111 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 111 N C 0.825 176.489 175.510 0.256 0.000 1.138 111 N CA 0.314 53.509 53.050 0.242 0.000 0.956 111 N CB 0.308 38.999 38.487 0.340 0.000 1.067 111 N HN -0.161 nan 8.380 nan 0.000 0.474 112 S N 3.267 119.052 115.700 0.142 0.000 2.356 112 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 112 S C 1.289 175.985 174.600 0.160 0.000 1.032 112 S CA 1.020 59.265 58.200 0.075 0.000 1.005 112 S CB -0.348 62.866 63.200 0.023 0.000 0.867 112 S HN 0.738 nan 8.310 nan 0.000 0.449 113 N N 0.663 119.448 118.700 0.140 0.000 2.501 113 N HA 0.057 4.797 4.740 -0.000 0.000 0.195 113 N C -0.196 175.388 175.510 0.123 0.000 1.213 113 N CA -0.127 52.995 53.050 0.120 0.000 0.864 113 N CB -0.409 38.127 38.487 0.081 0.000 0.999 113 N HN 0.337 nan 8.380 nan 0.000 0.454 114 C N 0.132 119.529 119.300 0.161 0.000 2.632 114 C HA 0.154 4.614 4.460 -0.000 0.000 0.415 114 C C 2.190 177.113 174.990 -0.112 0.000 1.332 114 C CA -0.761 58.260 59.018 0.004 0.000 1.874 114 C CB -1.095 26.591 27.740 -0.091 0.000 2.596 114 C HN 0.502 nan 8.230 nan 0.000 0.590 115 I N 4.587 125.072 120.570 -0.141 0.000 2.567 115 I HA -0.115 4.055 4.170 -0.000 0.000 0.257 115 I C 2.453 178.383 176.117 -0.312 0.000 1.184 115 I CA 2.147 63.343 61.300 -0.172 0.000 1.451 115 I CB -0.007 37.901 38.000 -0.154 0.000 1.089 115 I HN 0.902 nan 8.210 nan 0.000 0.441 116 S N -0.764 114.636 115.700 -0.500 0.000 2.402 116 S HA -0.309 4.161 4.470 -0.000 0.000 0.233 116 S C 1.854 176.257 174.600 -0.330 0.000 1.030 116 S CA 1.737 59.611 58.200 -0.543 0.000 1.003 116 S CB -1.171 61.708 63.200 -0.535 0.000 0.813 116 S HN 0.660 nan 8.310 nan 0.000 0.477 117 H N 2.021 121.040 119.070 -0.086 0.000 2.256 117 H HA 0.206 4.762 4.556 -0.000 0.000 0.301 117 H C 2.701 177.999 175.328 -0.049 0.000 1.062 117 H CA 1.086 57.106 56.048 -0.046 0.000 1.283 117 H CB -0.495 29.252 29.762 -0.025 0.000 1.379 117 H HN 0.521 nan 8.280 nan 0.000 0.493 118 A N 0.777 123.642 122.820 0.076 0.000 2.019 118 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 118 A C 0.866 178.442 177.584 -0.014 0.000 1.164 118 A CA 1.046 53.098 52.037 0.025 0.000 0.644 118 A CB 0.063 19.073 19.000 0.018 0.000 0.805 118 A HN 0.290 nan 8.150 nan 0.000 0.449 119 E N -0.852 119.315 120.200 -0.055 0.000 2.235 119 E HA 0.376 4.726 4.350 -0.000 0.000 0.265 119 E C -2.615 173.945 176.600 -0.067 0.000 0.940 119 E CA -2.398 53.963 56.400 -0.066 0.000 0.819 119 E CB 0.640 30.280 29.700 -0.098 0.000 1.206 119 E HN -0.062 nan 8.360 nan 0.000 0.409 120 P HA 0.022 nan 4.420 nan 0.000 0.235 120 P C -0.690 176.592 177.300 -0.030 0.000 1.720 120 P CA 0.158 63.242 63.100 -0.026 0.000 1.003 120 P CB -0.294 31.399 31.700 -0.011 0.000 1.968 121 V N -1.966 117.912 119.914 -0.060 0.000 2.588 121 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 121 V C 0.203 176.298 176.094 0.002 0.000 1.042 121 V CA -1.224 61.059 62.300 -0.029 0.000 0.877 121 V CB 1.879 33.659 31.823 -0.072 0.000 0.996 121 V HN 0.138 nan 8.190 nan 0.000 0.425 122 S N 4.275 120.007 115.700 0.053 0.000 2.525 122 S HA 0.238 4.708 4.470 -0.000 0.000 0.285 122 S C 0.716 175.388 174.600 0.120 0.000 1.283 122 S CA 0.205 58.449 58.200 0.073 0.000 1.072 122 S CB -0.154 63.086 63.200 0.066 0.000 0.867 122 S HN 1.694 nan 8.310 nan 0.000 0.492 123 S N 4.325 120.095 115.700 0.117 0.000 2.572 123 S HA 0.421 4.891 4.470 -0.000 0.000 0.267 123 S C 0.158 174.827 174.600 0.116 0.000 1.361 123 S CA -0.644 57.643 58.200 0.145 0.000 1.009 123 S CB 0.880 64.190 63.200 0.184 0.000 0.888 123 S HN 0.878 nan 8.310 nan 0.000 0.553 124 S N 0.156 115.853 115.700 -0.004 0.000 2.543 124 S HA 0.674 5.144 4.470 -0.000 0.000 0.273 124 S C -1.942 172.487 174.600 -0.286 0.000 1.152 124 S CA -0.763 57.411 58.200 -0.044 0.000 0.910 124 S CB 0.423 63.574 63.200 -0.082 0.000 1.105 124 S HN 0.558 nan 8.310 nan 0.000 0.465 125 F N 2.128 122.101 119.950 0.039 0.000 2.547 125 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 125 F C 0.367 176.176 175.800 0.016 0.000 1.121 125 F CA -0.533 57.495 58.000 0.046 0.000 0.911 125 F CB 2.083 41.127 39.000 0.073 0.000 1.179 125 F HN 0.726 nan 8.300 nan 0.000 0.443 126 A N 2.448 125.362 122.820 0.156 0.000 2.310 126 A HA 0.732 5.052 4.320 -0.000 0.000 0.299 126 A C -0.998 176.656 177.584 0.117 0.000 1.147 126 A CA -0.531 51.558 52.037 0.087 0.000 0.818 126 A CB 0.689 19.704 19.000 0.026 0.000 1.096 126 A HN 0.541 nan 8.150 nan 0.000 0.495 127 V N 3.727 123.682 119.914 0.068 0.000 2.266 127 V HA 0.337 4.457 4.120 -0.000 0.000 0.271 127 V C 0.419 176.525 176.094 0.020 0.000 1.032 127 V CA -0.581 61.749 62.300 0.049 0.000 0.806 127 V CB 0.314 32.152 31.823 0.025 0.000 1.052 127 V HN 1.010 nan 8.190 nan 0.000 0.449 128 R N 3.073 123.585 120.500 0.021 0.000 2.490 128 R HA 0.485 4.825 4.340 -0.000 0.000 0.278 128 R C -0.599 175.697 176.300 -0.007 0.000 1.069 128 R CA -0.595 55.508 56.100 0.005 0.000 1.080 128 R CB 0.797 31.100 30.300 0.006 0.000 1.030 128 R HN 0.355 nan 8.270 nan 0.000 0.491 129 K N 3.364 123.755 120.400 -0.016 0.000 2.300 129 K HA 0.245 4.565 4.320 -0.000 0.000 0.264 129 K C -0.547 176.042 176.600 -0.019 0.000 1.083 129 K CA -0.244 56.025 56.287 -0.030 0.000 0.958 129 K CB 1.102 33.583 32.500 -0.032 0.000 1.318 129 K HN 0.459 nan 8.250 nan 0.000 0.448 130 R N 1.228 121.720 120.500 -0.013 0.000 2.491 130 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 130 R C 1.152 177.450 176.300 -0.002 0.000 1.072 130 R CA 0.037 56.137 56.100 0.001 0.000 1.048 130 R CB 0.808 31.119 30.300 0.018 0.000 0.983 130 R HN 0.726 nan 8.270 nan 0.000 0.450 131 A N 3.147 125.967 122.820 0.001 0.000 1.997 131 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 131 A C 1.872 179.461 177.584 0.009 0.000 1.172 131 A CA 2.293 54.331 52.037 0.002 0.000 0.645 131 A CB -0.526 18.476 19.000 0.004 0.000 0.813 131 A HN 0.846 nan 8.150 nan 0.000 0.454 132 N N -0.722 117.988 118.700 0.017 0.000 2.092 132 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 132 N C 0.845 176.380 175.510 0.041 0.000 1.040 132 N CA 1.976 55.045 53.050 0.032 0.000 0.845 132 N CB 0.094 38.605 38.487 0.041 0.000 1.017 132 N HN 0.707 nan 8.380 nan 0.000 0.426 133 D N -2.008 118.412 120.400 0.034 0.000 4.734 133 D HA 0.129 4.769 4.640 -0.000 0.000 0.324 133 D C -0.951 175.302 176.300 -0.078 0.000 1.750 133 D CA -0.454 53.557 54.000 0.018 0.000 0.980 133 D CB 0.556 41.475 40.800 0.198 0.000 1.512 133 D HN 0.038 nan 8.370 nan 0.000 0.685 134 I N 1.080 121.585 120.570 -0.108 0.000 2.439 134 I HA 0.553 4.723 4.170 -0.000 0.000 0.283 134 I C -0.368 175.775 176.117 0.043 0.000 1.023 134 I CA -0.755 60.470 61.300 -0.124 0.000 1.100 134 I CB 1.650 39.418 38.000 -0.386 0.000 1.238 134 I HN 0.540 nan 8.210 nan 0.000 0.445 135 A N 7.735 130.583 122.820 0.046 0.000 2.331 135 A HA 0.780 5.100 4.320 -0.000 0.000 0.283 135 A C -0.753 176.885 177.584 0.091 0.000 1.142 135 A CA -0.209 51.874 52.037 0.077 0.000 0.812 135 A CB 0.577 19.604 19.000 0.046 0.000 1.074 135 A HN 0.714 nan 8.150 nan 0.000 0.497 136 L N 2.336 123.648 121.223 0.148 0.000 2.356 136 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 136 L C 0.044 177.131 176.870 0.360 0.000 0.996 136 L CA -0.334 54.647 54.840 0.235 0.000 0.822 136 L CB 1.947 44.091 42.059 0.142 0.000 1.256 136 L HN 0.724 nan 8.230 nan 0.000 0.413 137 K N 2.597 123.204 120.400 0.344 0.000 2.292 137 K HA 0.349 4.669 4.320 -0.000 0.000 0.257 137 K C -0.988 175.640 176.600 0.046 0.000 0.940 137 K CA -0.570 55.817 56.287 0.166 0.000 0.811 137 K CB 1.820 34.330 32.500 0.016 0.000 1.120 137 K HN 0.633 nan 8.250 nan 0.000 0.428 138 C N 4.294 123.529 119.300 -0.108 0.000 2.637 138 C HA 0.097 4.557 4.460 -0.000 0.000 0.418 138 C C 1.912 176.734 174.990 -0.279 0.000 1.319 138 C CA 0.016 58.767 59.018 -0.445 0.000 1.949 138 C CB -0.119 27.541 27.740 -0.133 0.000 2.639 138 C HN 1.046 nan 8.230 nan 0.000 0.594 139 K N 2.780 122.955 120.400 -0.375 0.000 2.147 139 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 139 K C 0.746 177.074 176.600 -0.452 0.000 1.049 139 K CA 2.087 58.113 56.287 -0.435 0.000 0.936 139 K CB -0.070 32.040 32.500 -0.649 0.000 0.722 139 K HN 0.896 nan 8.250 nan 0.000 0.446 140 Y N -0.394 119.809 120.300 -0.161 0.000 2.265 140 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 140 Y C 2.644 178.498 175.900 -0.076 0.000 1.137 140 Y CA 0.758 58.793 58.100 -0.108 0.000 1.147 140 Y CB -0.457 37.933 38.460 -0.115 0.000 1.104 140 Y HN 0.304 nan 8.280 nan 0.000 0.514 141 C N 0.011 119.380 119.300 0.116 0.000 2.522 141 C HA 0.161 4.621 4.460 -0.000 0.000 0.271 141 C C 0.993 175.994 174.990 0.019 0.000 1.425 141 C CA 0.104 59.165 59.018 0.071 0.000 1.751 141 C CB -1.243 26.560 27.740 0.104 0.000 1.775 141 C HN 0.686 nan 8.230 nan 0.000 0.557 142 E N -0.227 119.960 120.200 -0.021 0.000 3.170 142 E HA -0.231 4.119 4.350 -0.000 0.000 0.284 142 E C -0.276 176.263 176.600 -0.101 0.000 0.967 142 E CA 0.821 57.184 56.400 -0.062 0.000 0.919 142 E CB -1.157 28.512 29.700 -0.052 0.000 1.469 142 E HN 0.786 nan 8.360 nan 0.000 0.444 143 K N 1.236 121.557 120.400 -0.133 0.000 2.249 143 K HA 0.273 4.593 4.320 -0.000 0.000 0.280 143 K C 0.128 176.360 176.600 -0.614 0.000 1.033 143 K CA -0.076 55.998 56.287 -0.354 0.000 0.946 143 K CB 1.103 33.422 32.500 -0.302 0.000 1.005 143 K HN 0.104 nan 8.250 nan 0.000 0.469 144 E N 3.013 122.847 120.200 -0.610 0.000 2.204 144 E HA 0.372 4.722 4.350 -0.000 0.000 0.276 144 E C -1.202 175.020 176.600 -0.632 0.000 0.974 144 E CA -0.570 55.580 56.400 -0.416 0.000 0.815 144 E CB 0.734 30.330 29.700 -0.173 0.000 1.119 144 E HN 0.313 nan 8.360 nan 0.000 0.393 145 F N 0.543 120.565 119.950 0.121 0.000 2.650 145 F HA 0.278 4.805 4.527 0.000 0.000 0.320 145 F C 0.348 176.189 175.800 0.067 0.000 1.091 145 F CA -1.098 56.953 58.000 0.085 0.000 0.962 145 F CB 1.747 40.797 39.000 0.082 0.000 1.363 145 F HN 0.321 nan 8.300 nan 0.000 0.482 146 S N 0.546 116.399 115.700 0.255 0.000 2.564 146 S HA 0.054 4.524 4.470 -0.000 0.000 0.278 146 S C 1.321 176.021 174.600 0.167 0.000 1.333 146 S CA -0.453 57.853 58.200 0.177 0.000 1.048 146 S CB 0.297 63.564 63.200 0.111 0.000 0.900 146 S HN 0.816 nan 8.310 nan 0.000 0.505 147 H N 4.551 123.645 119.070 0.039 0.000 2.457 147 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 147 H C 1.108 176.431 175.328 -0.008 0.000 1.092 147 H CA 1.868 57.913 56.048 -0.005 0.000 1.309 147 H CB -0.573 29.179 29.762 -0.017 0.000 1.382 147 H HN 0.633 nan 8.280 nan 0.000 0.535 148 N N 0.971 119.432 118.700 -0.397 0.000 2.216 148 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 148 N C 2.232 177.652 175.510 -0.151 0.000 1.017 148 N CA 1.169 53.996 53.050 -0.371 0.000 0.861 148 N CB -0.144 38.144 38.487 -0.331 0.000 0.986 148 N HN 0.234 nan 8.380 nan 0.000 0.428 149 V N 1.184 121.055 119.914 -0.071 0.000 2.287 149 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 149 V C 2.480 178.500 176.094 -0.123 0.000 1.053 149 V CA 1.311 63.576 62.300 -0.059 0.000 1.027 149 V CB -0.557 31.282 31.823 0.027 0.000 0.646 149 V HN 0.038 nan 8.190 nan 0.000 0.447 150 V N -0.484 119.352 119.914 -0.131 0.000 2.239 150 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 150 V C 2.098 178.118 176.094 -0.124 0.000 1.038 150 V CA 1.616 63.798 62.300 -0.196 0.000 1.002 150 V CB -0.508 31.148 31.823 -0.279 0.000 0.641 150 V HN 0.417 nan 8.190 nan 0.000 0.449 151 L N 0.924 122.101 121.223 -0.076 0.000 2.721 151 L HA 0.035 4.375 4.340 -0.000 0.000 0.241 151 L C 1.284 178.163 176.870 0.014 0.000 1.168 151 L CA 0.129 54.979 54.840 0.016 0.000 0.866 151 L CB -0.816 41.297 42.059 0.090 0.000 0.996 151 L HN 0.333 nan 8.230 nan 0.000 0.451 152 A N 1.842 124.639 122.820 -0.038 0.000 2.541 152 A HA 0.067 4.387 4.320 -0.000 0.000 0.293 152 A C 0.734 178.301 177.584 -0.027 0.000 1.307 152 A CA -0.309 51.706 52.037 -0.038 0.000 0.978 152 A CB -0.826 18.142 19.000 -0.055 0.000 1.111 152 A HN 0.641 nan 8.150 nan 0.000 0.535 153 N N 0.000 118.689 118.700 -0.019 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 153 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667