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 3cf5_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIMPQSRLDV ADNSGAREIM CIRVLNSGIG GKGLTTGGGG NKRYAHVGDI DATA SEQUENCE IVASVKDAAP RGAVKAGDVV KAVVVRTSHA IKRADGSTIR FDRNAAVIIN DATA SEQUENCE NQGEPRGTRV FGPVARELRD RRFMKIVSLA PEVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.237 0.000 0.988 1 M CB 0.000 32.290 32.600 -0.517 0.000 1.302 2 I N 2.680 123.254 120.570 0.006 0.000 2.460 2 I HA 0.835 5.005 4.170 0.000 0.000 0.298 2 I C -0.542 175.613 176.117 0.063 0.000 0.989 2 I CA -0.492 60.830 61.300 0.037 0.000 1.173 2 I CB 1.466 39.461 38.000 -0.008 0.000 1.338 2 I HN 0.903 nan 8.210 nan 0.000 0.456 3 M N 4.965 124.590 119.600 0.042 0.000 2.603 3 M HA 0.589 5.069 4.480 0.000 0.000 0.275 3 M C -3.101 173.184 176.300 -0.025 0.000 1.226 3 M CA -1.797 53.488 55.300 -0.025 0.000 0.870 3 M CB 1.932 34.504 32.600 -0.047 0.000 1.716 3 M HN 0.008 nan 8.290 nan 0.000 0.482 4 P HA 0.033 nan 4.420 nan 0.000 0.261 4 P C -0.416 176.872 177.300 -0.020 0.000 1.165 4 P CA 1.008 64.087 63.100 -0.035 0.000 0.759 4 P CB 0.339 32.011 31.700 -0.047 0.000 0.772 5 Q N -0.007 119.786 119.800 -0.013 0.000 2.376 5 Q HA -0.168 4.172 4.340 0.000 0.000 0.187 5 Q C 0.157 176.158 176.000 0.002 0.000 0.603 5 Q CA 1.512 57.312 55.803 -0.005 0.000 1.346 5 Q CB -2.320 26.416 28.738 -0.003 0.000 1.243 5 Q HN 0.412 nan 8.270 nan 0.000 0.930 6 S N 0.695 116.398 115.700 0.004 0.000 2.642 6 S HA 0.402 4.872 4.470 0.000 0.000 0.309 6 S C -0.185 174.418 174.600 0.006 0.000 1.125 6 S CA -0.458 57.750 58.200 0.012 0.000 1.055 6 S CB 0.089 63.302 63.200 0.022 0.000 1.157 6 S HN 0.245 nan 8.310 nan 0.000 0.513 7 R N 3.941 124.444 120.500 0.006 0.000 2.458 7 R HA 0.211 4.551 4.340 0.000 0.000 0.303 7 R C -0.049 176.252 176.300 0.002 0.000 1.013 7 R CA 0.361 56.461 56.100 0.001 0.000 1.026 7 R CB 0.228 30.530 30.300 0.002 0.000 0.948 7 R HN 0.585 nan 8.270 nan 0.000 0.417 8 L N 1.818 123.038 121.223 -0.005 0.000 2.347 8 L HA 0.448 4.788 4.340 0.000 0.000 0.268 8 L C -0.183 176.680 176.870 -0.012 0.000 1.019 8 L CA -1.111 53.724 54.840 -0.008 0.000 0.806 8 L CB 1.139 43.188 42.059 -0.017 0.000 1.339 8 L HN 0.462 nan 8.230 nan 0.000 0.463 9 D N -0.206 120.185 120.400 -0.016 0.000 2.269 9 D HA 0.446 5.086 4.640 0.000 0.000 0.244 9 D C -0.768 175.513 176.300 -0.032 0.000 0.992 9 D CA -0.282 53.707 54.000 -0.019 0.000 0.894 9 D CB 2.314 43.109 40.800 -0.008 0.000 1.248 9 D HN -0.008 nan 8.370 nan 0.000 0.468 10 V N 0.726 120.614 119.914 -0.043 0.000 2.407 10 V HA 0.524 4.644 4.120 0.000 0.000 0.278 10 V C 0.688 176.737 176.094 -0.074 0.000 1.037 10 V CA -0.821 61.443 62.300 -0.061 0.000 0.900 10 V CB 1.149 32.927 31.823 -0.075 0.000 0.983 10 V HN 0.719 nan 8.190 nan 0.000 0.459 11 A N 4.105 126.890 122.820 -0.058 0.000 3.163 11 A HA 0.587 4.907 4.320 0.000 0.000 0.283 11 A C 0.043 177.593 177.584 -0.057 0.000 1.412 11 A CA -0.212 51.812 52.037 -0.021 0.000 1.053 11 A CB -0.813 18.190 19.000 0.005 0.000 1.082 11 A HN 0.999 nan 8.150 nan 0.000 0.639 12 D N -2.502 117.764 120.400 -0.223 0.000 2.683 12 D HA 0.087 4.727 4.640 0.000 0.000 0.246 12 D C -0.420 175.627 176.300 -0.422 0.000 1.238 12 D CA -0.625 53.203 54.000 -0.286 0.000 0.759 12 D CB -0.251 40.485 40.800 -0.107 0.000 1.349 12 D HN 0.016 nan 8.370 nan 0.000 0.426 13 N N -0.323 118.131 118.700 -0.410 0.000 2.485 13 N HA -0.027 4.713 4.740 0.000 0.000 0.199 13 N C 1.105 176.520 175.510 -0.159 0.000 1.236 13 N CA 0.432 53.294 53.050 -0.313 0.000 0.852 13 N CB -0.068 38.295 38.487 -0.207 0.000 1.018 13 N HN 0.408 nan 8.380 nan 0.000 0.457 14 S N -0.865 114.754 115.700 -0.135 0.000 2.423 14 S HA -0.113 4.357 4.470 0.000 0.000 0.238 14 S C 1.801 176.357 174.600 -0.074 0.000 1.028 14 S CA 1.278 59.429 58.200 -0.080 0.000 1.000 14 S CB -0.848 62.312 63.200 -0.067 0.000 0.797 14 S HN 0.715 nan 8.310 nan 0.000 0.487 15 G N 0.345 109.088 108.800 -0.095 0.000 2.253 15 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 15 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 15 G C 0.153 175.014 174.900 -0.064 0.000 0.997 15 G CA -0.136 44.920 45.100 -0.073 0.000 0.640 15 G HN 1.488 nan 8.290 nan 0.000 0.496 16 A N 0.842 123.624 122.820 -0.065 0.000 2.316 16 A HA 0.754 5.074 4.320 0.000 0.000 0.311 16 A C 1.260 178.808 177.584 -0.060 0.000 1.339 16 A CA 0.474 52.479 52.037 -0.052 0.000 0.960 16 A CB 0.255 19.230 19.000 -0.042 0.000 1.152 16 A HN 0.422 nan 8.150 nan 0.000 0.547 17 R N 1.396 121.866 120.500 -0.051 0.000 2.070 17 R HA -0.053 4.287 4.340 0.000 0.000 0.232 17 R C 0.693 176.970 176.300 -0.038 0.000 1.138 17 R CA 1.566 57.637 56.100 -0.049 0.000 0.936 17 R CB 0.117 30.397 30.300 -0.034 0.000 0.839 17 R HN 0.828 nan 8.270 nan 0.000 0.429 18 E N 1.147 121.330 120.200 -0.028 0.000 2.234 18 E HA 0.333 4.683 4.350 0.000 0.000 0.266 18 E C -1.203 175.385 176.600 -0.020 0.000 0.877 18 E CA -0.588 55.800 56.400 -0.021 0.000 0.758 18 E CB 1.568 31.260 29.700 -0.013 0.000 1.170 18 E HN 0.224 nan 8.360 nan 0.000 0.415 19 I N 1.740 122.299 120.570 -0.019 0.000 2.569 19 I HA 0.498 4.668 4.170 0.000 0.000 0.296 19 I C -0.782 175.327 176.117 -0.013 0.000 1.028 19 I CA -1.154 60.136 61.300 -0.017 0.000 1.082 19 I CB 1.963 39.951 38.000 -0.020 0.000 1.264 19 I HN 0.626 nan 8.210 nan 0.000 0.429 20 M N 6.229 125.823 119.600 -0.011 0.000 2.314 20 M HA 0.387 4.867 4.480 0.000 0.000 0.342 20 M C -0.306 175.987 176.300 -0.012 0.000 1.171 20 M CA -0.220 55.074 55.300 -0.009 0.000 1.098 20 M CB 1.517 34.112 32.600 -0.008 0.000 1.559 20 M HN 0.979 nan 8.290 nan 0.000 0.459 21 C N 4.588 123.881 119.300 -0.012 0.000 2.649 21 C HA 0.306 4.766 4.460 0.000 0.000 0.377 21 C C 1.201 176.180 174.990 -0.018 0.000 1.321 21 C CA -0.291 58.717 59.018 -0.016 0.000 2.368 21 C CB 0.134 27.863 27.740 -0.018 0.000 2.597 21 C HN 1.028 nan 8.230 nan 0.000 0.678 22 I N 0.466 121.024 120.570 -0.021 0.000 4.738 22 I HA 0.362 4.532 4.170 0.000 0.000 0.315 22 I C 0.407 176.508 176.117 -0.028 0.000 1.214 22 I CA 0.064 61.351 61.300 -0.021 0.000 1.337 22 I CB 0.004 37.994 38.000 -0.017 0.000 1.433 22 I HN 0.729 nan 8.210 nan 0.000 0.472 23 R N 0.208 120.691 120.500 -0.029 0.000 2.634 23 R HA 0.406 4.746 4.340 0.000 0.000 0.263 23 R C -1.781 174.496 176.300 -0.038 0.000 1.060 23 R CA -0.462 55.616 56.100 -0.036 0.000 0.898 23 R CB 2.615 32.897 30.300 -0.030 0.000 1.253 23 R HN -0.157 nan 8.270 nan 0.000 0.461 24 V N 5.610 125.493 119.914 -0.052 0.000 2.348 24 V HA 0.310 4.430 4.120 0.000 0.000 0.270 24 V C 0.333 176.405 176.094 -0.036 0.000 1.037 24 V CA -0.452 61.817 62.300 -0.052 0.000 0.872 24 V CB 1.028 32.801 31.823 -0.083 0.000 1.002 24 V HN 0.540 nan 8.190 nan 0.000 0.464 25 L N 3.653 124.866 121.223 -0.016 0.000 2.479 25 L HA 0.391 4.731 4.340 0.000 0.000 0.249 25 L C 0.810 177.682 176.870 0.004 0.000 1.178 25 L CA -0.193 54.646 54.840 -0.003 0.000 0.811 25 L CB 0.264 42.330 42.059 0.012 0.000 1.187 25 L HN 0.612 nan 8.230 nan 0.000 0.480 26 N N -0.366 118.342 118.700 0.015 0.000 3.234 26 N HA 0.079 4.819 4.740 0.000 0.000 0.272 26 N C -0.528 175.011 175.510 0.048 0.000 1.254 26 N CA -0.329 52.738 53.050 0.027 0.000 1.087 26 N CB 0.120 38.621 38.487 0.024 0.000 1.356 26 N HN 0.617 nan 8.380 nan 0.000 0.511 27 S N 0.785 116.523 115.700 0.063 0.000 3.975 27 S HA -0.175 4.295 4.470 0.000 0.000 0.278 27 S C 1.060 175.730 174.600 0.118 0.000 0.453 27 S CA 0.220 58.488 58.200 0.112 0.000 1.501 27 S CB -0.996 62.289 63.200 0.141 0.000 1.534 27 S HN 0.602 nan 8.310 nan 0.000 0.366 28 G N 2.273 111.120 108.800 0.079 0.000 3.639 28 G HA2 0.343 4.303 3.960 0.000 0.000 0.279 28 G HA3 0.343 4.303 3.960 0.000 0.000 0.279 28 G C 0.113 175.019 174.900 0.009 0.000 1.312 28 G CA -0.737 44.391 45.100 0.047 0.000 1.355 28 G HN 0.899 nan 8.290 nan 0.000 0.595 29 I N 1.393 121.957 120.570 -0.010 0.000 2.578 29 I HA 0.486 4.656 4.170 0.000 0.000 0.286 29 I C 0.523 176.576 176.117 -0.107 0.000 1.126 29 I CA 0.575 61.782 61.300 -0.154 0.000 1.380 29 I CB -0.015 37.695 38.000 -0.484 0.000 1.408 29 I HN 0.206 nan 8.210 nan 0.000 0.532 30 G N 3.597 112.345 108.800 -0.087 0.000 2.338 30 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 30 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 30 G C -0.264 174.610 174.900 -0.043 0.000 1.461 30 G CA -0.132 44.934 45.100 -0.056 0.000 0.817 30 G HN 1.185 nan 8.290 nan 0.000 0.556 31 G N 0.182 108.962 108.800 -0.033 0.000 2.565 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.295 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.295 31 G C 1.069 175.951 174.900 -0.030 0.000 1.165 31 G CA 1.338 46.422 45.100 -0.025 0.000 0.977 31 G HN 0.912 nan 8.290 nan 0.000 0.546 32 K N 0.671 121.055 120.400 -0.027 0.000 2.696 32 K HA 0.375 4.695 4.320 0.000 0.000 0.169 32 K C 2.177 178.753 176.600 -0.039 0.000 1.126 32 K CA 0.309 56.579 56.287 -0.028 0.000 1.251 32 K CB -0.866 31.621 32.500 -0.022 0.000 1.753 32 K HN 0.684 nan 8.250 nan 0.000 0.480 33 G N 1.308 110.085 108.800 -0.037 0.000 2.679 33 G HA2 0.068 4.028 3.960 0.000 0.000 0.158 33 G HA3 0.068 4.028 3.960 0.000 0.000 0.158 33 G C -0.148 174.717 174.900 -0.059 0.000 1.702 33 G CA -0.332 44.739 45.100 -0.048 0.000 1.041 33 G HN 0.203 nan 8.290 nan 0.000 0.507 34 L N 1.623 122.814 121.223 -0.053 0.000 2.313 34 L HA 0.262 4.602 4.340 0.000 0.000 0.282 34 L C 1.361 178.216 176.870 -0.026 0.000 1.092 34 L CA -0.646 54.164 54.840 -0.050 0.000 0.831 34 L CB 0.901 42.940 42.059 -0.034 0.000 1.159 34 L HN 0.676 nan 8.230 nan 0.000 0.442 35 T N -0.460 114.081 114.554 -0.021 0.000 2.663 35 T HA 0.135 4.485 4.350 0.000 0.000 0.325 35 T C 0.466 175.166 174.700 -0.000 0.000 1.059 35 T CA -0.508 61.586 62.100 -0.008 0.000 1.039 35 T CB 0.682 69.549 68.868 -0.003 0.000 0.996 35 T HN 0.674 nan 8.240 nan 0.000 0.539 36 T N -1.734 112.821 114.554 0.002 0.000 2.928 36 T HA 0.599 4.949 4.350 0.000 0.000 0.284 36 T C 0.926 175.630 174.700 0.008 0.000 1.008 36 T CA -0.356 61.746 62.100 0.004 0.000 1.057 36 T CB 0.610 69.479 68.868 0.001 0.000 1.018 36 T HN 1.172 nan 8.240 nan 0.000 0.493 37 G N 0.073 108.878 108.800 0.008 0.000 2.472 37 G HA2 0.320 4.280 3.960 0.000 0.000 0.232 37 G HA3 0.320 4.280 3.960 0.000 0.000 0.232 37 G C 0.575 175.481 174.900 0.010 0.000 1.029 37 G CA -0.290 44.815 45.100 0.009 0.000 0.882 37 G HN 1.333 nan 8.290 nan 0.000 0.455 38 G N 0.733 109.541 108.800 0.014 0.000 4.662 38 G HA2 0.713 4.673 3.960 0.000 0.000 0.328 38 G HA3 0.713 4.673 3.960 0.000 0.000 0.328 38 G C 0.427 175.334 174.900 0.012 0.000 1.451 38 G CA 0.553 45.662 45.100 0.015 0.000 1.154 38 G HN 1.950 nan 8.290 nan 0.000 0.547 39 G N -0.747 108.056 108.800 0.006 0.000 2.640 39 G HA2 0.354 4.314 3.960 0.000 0.000 0.686 39 G HA3 0.354 4.314 3.960 0.000 0.000 0.686 39 G C 0.593 175.491 174.900 -0.004 0.000 1.229 39 G CA -0.198 44.903 45.100 0.002 0.000 0.796 39 G HN 1.074 nan 8.290 nan 0.000 0.654 40 G N -0.125 108.670 108.800 -0.008 0.000 3.233 40 G HA2 0.365 4.325 3.960 0.000 0.000 0.227 40 G HA3 0.365 4.325 3.960 0.000 0.000 0.227 40 G C 0.829 175.716 174.900 -0.022 0.000 1.175 40 G CA 0.944 46.036 45.100 -0.014 0.000 0.781 40 G HN 1.010 nan 8.290 nan 0.000 0.542 41 N N 0.011 118.697 118.700 -0.023 0.000 2.336 41 N HA 0.175 4.915 4.740 0.000 0.000 0.191 41 N C -0.050 175.431 175.510 -0.049 0.000 1.266 41 N CA -0.606 52.422 53.050 -0.037 0.000 1.082 41 N CB 0.034 38.504 38.487 -0.029 0.000 1.349 41 N HN -0.017 nan 8.380 nan 0.000 0.442 42 K N 1.463 121.840 120.400 -0.038 0.000 6.121 42 K HA -0.223 4.097 4.320 0.000 0.000 0.674 42 K C 0.291 176.826 176.600 -0.109 0.000 2.018 42 K CA 0.522 56.784 56.287 -0.042 0.000 1.539 42 K CB 0.093 32.581 32.500 -0.021 0.000 1.825 42 K HN 0.680 nan 8.250 nan 0.000 0.297 43 R N 2.407 122.803 120.500 -0.174 0.000 2.254 43 R HA 0.121 4.461 4.340 0.000 0.000 0.193 43 R C -0.057 175.909 176.300 -0.557 0.000 0.929 43 R CA 0.218 56.083 56.100 -0.391 0.000 1.038 43 R CB 0.228 30.203 30.300 -0.540 0.000 1.009 43 R HN 0.385 nan 8.270 nan 0.000 0.512 44 Y N 0.865 121.051 120.300 -0.190 0.000 2.376 44 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 44 Y C -0.248 175.336 175.900 -0.527 0.000 0.965 44 Y CA -1.674 56.227 58.100 -0.331 0.000 1.078 44 Y CB 1.963 40.199 38.460 -0.373 0.000 1.193 44 Y HN 0.051 nan 8.280 nan 0.000 0.452 45 A N 3.967 126.660 122.820 -0.212 0.000 2.289 45 A HA 0.557 4.877 4.320 0.000 0.000 0.298 45 A C -0.851 176.565 177.584 -0.281 0.000 1.208 45 A CA -0.466 51.437 52.037 -0.224 0.000 0.845 45 A CB 0.015 18.956 19.000 -0.098 0.000 1.125 45 A HN 0.764 nan 8.150 nan 0.000 0.517 46 H N 1.434 120.494 119.070 -0.016 0.000 2.524 46 H HA 0.274 4.830 4.556 0.000 0.000 0.353 46 H C -0.024 175.281 175.328 -0.038 0.000 1.136 46 H CA -0.884 55.141 56.048 -0.038 0.000 1.193 46 H CB 1.510 31.251 29.762 -0.035 0.000 1.558 46 H HN 0.399 nan 8.280 nan 0.000 0.515 47 V N 2.045 122.018 119.914 0.098 0.000 2.889 47 V HA -0.144 3.976 4.120 0.000 0.000 0.293 47 V C 1.459 177.525 176.094 -0.046 0.000 1.273 47 V CA 2.358 64.661 62.300 0.004 0.000 1.365 47 V CB -0.094 31.748 31.823 0.032 0.000 0.837 47 V HN 1.233 nan 8.190 nan 0.000 0.492 48 G N 3.624 112.323 108.800 -0.168 0.000 2.175 48 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 48 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 48 G C -0.059 174.723 174.900 -0.196 0.000 0.982 48 G CA 0.131 45.063 45.100 -0.280 0.000 0.641 48 G HN 0.693 nan 8.290 nan 0.000 0.527 49 D N 0.178 120.522 120.400 -0.092 0.000 2.253 49 D HA 0.614 5.255 4.640 0.000 0.000 0.249 49 D C 0.716 176.993 176.300 -0.039 0.000 1.049 49 D CA -0.110 53.876 54.000 -0.023 0.000 0.929 49 D CB 1.378 42.173 40.800 -0.008 0.000 1.176 49 D HN 0.285 nan 8.370 nan 0.000 0.437 50 I N 1.950 122.535 120.570 0.026 0.000 2.412 50 I HA 0.374 4.544 4.170 0.000 0.000 0.296 50 I C 0.403 176.529 176.117 0.016 0.000 0.987 50 I CA -0.739 60.588 61.300 0.044 0.000 1.180 50 I CB 1.169 39.238 38.000 0.116 0.000 1.340 50 I HN 0.176 nan 8.210 nan 0.000 0.455 51 I N 3.287 123.859 120.570 0.004 0.000 3.170 51 I HA 0.724 4.894 4.170 0.000 0.000 0.312 51 I C -0.773 175.343 176.117 -0.000 0.000 1.085 51 I CA -1.082 60.213 61.300 -0.008 0.000 0.999 51 I CB 1.916 39.904 38.000 -0.020 0.000 1.233 51 I HN 0.122 nan 8.210 nan 0.000 0.467 52 V N 1.516 121.426 119.914 -0.007 0.000 2.630 52 V HA 0.925 5.045 4.120 0.000 0.000 0.305 52 V C 0.153 176.241 176.094 -0.010 0.000 1.046 52 V CA -0.250 62.046 62.300 -0.006 0.000 0.934 52 V CB 1.350 33.169 31.823 -0.008 0.000 1.003 52 V HN 1.053 nan 8.190 nan 0.000 0.451 53 A N 2.289 125.103 122.820 -0.009 0.000 2.609 53 A HA 0.797 5.117 4.320 0.000 0.000 0.291 53 A C -0.802 176.775 177.584 -0.011 0.000 1.096 53 A CA -0.476 51.554 52.037 -0.012 0.000 0.684 53 A CB 2.000 20.992 19.000 -0.013 0.000 1.282 53 A HN 0.771 nan 8.150 nan 0.000 0.412 54 S N 0.678 116.370 115.700 -0.012 0.000 2.474 54 S HA 0.493 4.963 4.470 0.000 0.000 0.321 54 S C -0.464 174.129 174.600 -0.013 0.000 1.080 54 S CA -0.408 57.785 58.200 -0.012 0.000 1.106 54 S CB 0.462 63.655 63.200 -0.011 0.000 0.984 54 S HN 1.099 nan 8.310 nan 0.000 0.464 55 V N 7.402 127.308 119.914 -0.014 0.000 2.475 55 V HA 0.070 4.190 4.120 0.000 0.000 0.292 55 V C 1.188 177.273 176.094 -0.014 0.000 1.003 55 V CA 0.541 62.832 62.300 -0.016 0.000 1.120 55 V CB 0.371 32.184 31.823 -0.018 0.000 0.937 55 V HN 0.812 nan 8.190 nan 0.000 0.476 56 K N 2.595 122.987 120.400 -0.014 0.000 2.367 56 K HA 0.237 4.557 4.320 0.000 0.000 0.194 56 K C 0.134 176.727 176.600 -0.012 0.000 1.027 56 K CA 0.293 56.573 56.287 -0.011 0.000 1.075 56 K CB 0.418 32.913 32.500 -0.009 0.000 0.845 56 K HN 0.648 nan 8.250 nan 0.000 0.529 57 D N -0.081 120.310 120.400 -0.015 0.000 2.688 57 D HA 0.284 4.924 4.640 0.000 0.000 0.210 57 D C -1.574 174.713 176.300 -0.022 0.000 1.333 57 D CA -0.063 53.928 54.000 -0.016 0.000 0.920 57 D CB 2.037 42.828 40.800 -0.014 0.000 1.554 57 D HN -0.015 nan 8.370 nan 0.000 0.579 58 A N 1.243 124.050 122.820 -0.022 0.000 2.384 58 A HA 0.900 5.220 4.320 0.000 0.000 0.312 58 A C -0.363 177.206 177.584 -0.025 0.000 1.113 58 A CA -0.469 51.552 52.037 -0.028 0.000 0.779 58 A CB 1.641 20.626 19.000 -0.025 0.000 1.307 58 A HN 0.510 nan 8.150 nan 0.000 0.436 59 A N 0.865 123.666 122.820 -0.031 0.000 2.271 59 A HA 0.722 5.042 4.320 0.000 0.000 0.288 59 A C -2.567 175.005 177.584 -0.019 0.000 1.094 59 A CA -1.503 50.520 52.037 -0.025 0.000 0.828 59 A CB -0.520 18.462 19.000 -0.030 0.000 1.091 59 A HN 0.536 nan 8.150 nan 0.000 0.493 60 P HA 0.407 nan 4.420 nan 0.000 0.270 60 P C -1.010 176.283 177.300 -0.011 0.000 1.242 60 P CA 0.240 63.334 63.100 -0.010 0.000 0.768 60 P CB 0.211 31.907 31.700 -0.007 0.000 0.820 61 R N 1.722 122.215 120.500 -0.012 0.000 1.372 61 R HA 0.229 4.569 4.340 0.000 0.000 0.416 61 R C -0.153 176.137 176.300 -0.017 0.000 1.264 61 R CA 0.380 56.473 56.100 -0.011 0.000 0.821 61 R CB -1.923 28.372 30.300 -0.008 0.000 2.770 61 R HN 0.912 nan 8.270 nan 0.000 0.503 62 G N 0.259 109.048 108.800 -0.017 0.000 2.386 62 G HA2 0.525 4.485 3.960 0.000 0.000 0.302 62 G HA3 0.525 4.485 3.960 0.000 0.000 0.302 62 G C 0.362 175.250 174.900 -0.020 0.000 1.629 62 G CA -0.165 44.922 45.100 -0.022 0.000 0.917 62 G HN 0.686 nan 8.290 nan 0.000 0.676 63 A N 0.375 123.183 122.820 -0.021 0.000 1.863 63 A HA 0.151 4.471 4.320 0.000 0.000 0.218 63 A C 1.658 179.231 177.584 -0.018 0.000 1.233 63 A CA 2.260 54.287 52.037 -0.017 0.000 0.655 63 A CB -0.923 18.067 19.000 -0.017 0.000 0.839 63 A HN 1.645 nan 8.150 nan 0.000 0.454 64 V N 0.228 120.128 119.914 -0.023 0.000 2.843 64 V HA 0.328 4.448 4.120 0.000 0.000 0.305 64 V C 0.146 176.226 176.094 -0.022 0.000 1.065 64 V CA 0.518 62.804 62.300 -0.023 0.000 1.116 64 V CB 1.027 32.834 31.823 -0.028 0.000 0.968 64 V HN 0.625 nan 8.190 nan 0.000 0.487 65 K N 2.127 122.516 120.400 -0.018 0.000 2.509 65 K HA 0.745 5.065 4.320 0.000 0.000 0.266 65 K C -0.493 176.098 176.600 -0.015 0.000 0.987 65 K CA -0.348 55.929 56.287 -0.017 0.000 0.868 65 K CB 1.678 34.170 32.500 -0.014 0.000 1.421 65 K HN 0.800 nan 8.250 nan 0.000 0.444 66 A N 0.552 123.364 122.820 -0.014 0.000 2.587 66 A HA 0.385 4.705 4.320 0.000 0.000 0.235 66 A C 1.226 178.803 177.584 -0.011 0.000 1.044 66 A CA 1.381 53.411 52.037 -0.013 0.000 0.754 66 A CB -1.151 17.843 19.000 -0.011 0.000 0.968 66 A HN 1.077 nan 8.150 nan 0.000 0.509 67 G N 1.835 110.629 108.800 -0.011 0.000 2.184 67 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 67 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 67 G C -0.001 174.894 174.900 -0.010 0.000 0.975 67 G CA 0.480 45.575 45.100 -0.009 0.000 0.642 67 G HN 0.884 nan 8.290 nan 0.000 0.536 68 D N -0.272 120.122 120.400 -0.011 0.000 2.339 68 D HA 0.487 5.127 4.640 0.000 0.000 0.245 68 D C 0.413 176.707 176.300 -0.010 0.000 1.115 68 D CA -0.069 53.924 54.000 -0.011 0.000 0.917 68 D CB 1.711 42.504 40.800 -0.012 0.000 1.192 68 D HN 0.086 nan 8.370 nan 0.000 0.428 69 V N 2.672 122.580 119.914 -0.009 0.000 2.328 69 V HA 0.310 4.430 4.120 0.000 0.000 0.278 69 V C 0.282 176.372 176.094 -0.008 0.000 1.021 69 V CA -0.443 61.852 62.300 -0.009 0.000 0.838 69 V CB 1.484 33.302 31.823 -0.008 0.000 0.999 69 V HN 0.239 nan 8.190 nan 0.000 0.447 70 V N 5.546 125.455 119.914 -0.008 0.000 3.158 70 V HA 0.629 4.749 4.120 0.000 0.000 0.315 70 V C -0.428 175.666 176.094 -0.001 0.000 1.148 70 V CA -0.930 61.367 62.300 -0.005 0.000 1.042 70 V CB 2.674 34.492 31.823 -0.007 0.000 1.101 70 V HN 0.818 nan 8.190 nan 0.000 0.448 71 K N 1.439 121.842 120.400 0.005 0.000 2.206 71 K HA 0.807 5.127 4.320 0.000 0.000 0.264 71 K C -0.803 175.809 176.600 0.020 0.000 0.967 71 K CA -0.235 56.061 56.287 0.014 0.000 0.844 71 K CB 1.720 34.233 32.500 0.022 0.000 1.099 71 K HN 0.879 nan 8.250 nan 0.000 0.441 72 A N 1.948 124.779 122.820 0.019 0.000 2.479 72 A HA 0.633 4.953 4.320 0.000 0.000 0.296 72 A C -1.584 176.011 177.584 0.018 0.000 1.121 72 A CA -0.699 51.347 52.037 0.015 0.000 0.743 72 A CB 1.961 20.956 19.000 -0.008 0.000 1.323 72 A HN 0.452 nan 8.150 nan 0.000 0.415 73 V N 1.620 121.533 119.914 -0.001 0.000 2.407 73 V HA 0.466 4.586 4.120 0.000 0.000 0.291 73 V C -0.558 175.458 176.094 -0.131 0.000 1.018 73 V CA -0.519 61.737 62.300 -0.073 0.000 0.842 73 V CB 1.332 33.088 31.823 -0.111 0.000 0.996 73 V HN 0.786 nan 8.190 nan 0.000 0.426 74 V N 8.192 128.029 119.914 -0.130 0.000 2.441 74 V HA -0.006 4.114 4.120 0.000 0.000 0.279 74 V C 1.286 177.286 176.094 -0.156 0.000 0.990 74 V CA 1.311 63.542 62.300 -0.115 0.000 1.116 74 V CB 1.021 32.797 31.823 -0.078 0.000 0.977 74 V HN 0.951 nan 8.190 nan 0.000 0.470 75 V N 3.170 122.989 119.914 -0.159 0.000 3.263 75 V HA 0.373 4.493 4.120 0.000 0.000 0.248 75 V C 0.863 176.773 176.094 -0.306 0.000 1.145 75 V CA 0.302 62.481 62.300 -0.202 0.000 1.107 75 V CB -0.051 31.664 31.823 -0.180 0.000 0.797 75 V HN 0.725 nan 8.190 nan 0.000 0.467 76 R N 2.006 122.325 120.500 -0.300 0.000 2.521 76 R HA 0.493 4.833 4.340 0.000 0.000 0.295 76 R C -0.629 175.607 176.300 -0.105 0.000 1.183 76 R CA 0.230 56.054 56.100 -0.459 0.000 0.957 76 R CB 1.763 31.711 30.300 -0.586 0.000 1.171 76 R HN 0.551 nan 8.270 nan 0.000 0.494 77 T N -1.595 113.003 114.554 0.073 0.000 2.795 77 T HA 0.104 4.454 4.350 0.000 0.000 0.282 77 T C 0.933 175.782 174.700 0.249 0.000 0.980 77 T CA -0.586 61.603 62.100 0.149 0.000 1.012 77 T CB 1.893 70.870 68.868 0.182 0.000 0.936 77 T HN 0.316 nan 8.240 nan 0.000 0.457 78 S N 1.176 116.987 115.700 0.185 0.000 2.660 78 S HA 0.022 4.492 4.470 0.000 0.000 0.223 78 S C 0.908 175.596 174.600 0.148 0.000 0.963 78 S CA 0.190 58.492 58.200 0.170 0.000 0.932 78 S CB -0.965 62.302 63.200 0.112 0.000 0.775 78 S HN 0.876 nan 8.310 nan 0.000 0.531 79 H N 1.012 120.128 119.070 0.075 0.000 2.161 79 H HA 0.631 5.187 4.556 0.000 0.000 0.226 79 H C 0.042 175.392 175.328 0.035 0.000 1.597 79 H CA 0.780 56.852 56.048 0.040 0.000 1.461 79 H CB 0.188 29.979 29.762 0.048 0.000 1.718 79 H HN 0.247 nan 8.280 nan 0.000 0.655 80 A N 0.629 123.440 122.820 -0.016 0.000 2.480 80 A HA 0.368 4.688 4.320 0.000 0.000 0.289 80 A C -1.132 176.506 177.584 0.090 0.000 1.044 80 A CA -0.514 51.495 52.037 -0.046 0.000 0.761 80 A CB 0.218 19.087 19.000 -0.218 0.000 1.289 80 A HN 0.689 nan 8.150 nan 0.000 0.401 81 I N 1.425 122.044 120.570 0.082 0.000 2.499 81 I HA 0.634 4.804 4.170 0.000 0.000 0.296 81 I C -0.209 175.918 176.117 0.016 0.000 0.992 81 I CA -0.559 60.782 61.300 0.070 0.000 1.297 81 I CB 1.140 39.196 38.000 0.094 0.000 1.410 81 I HN 0.633 nan 8.210 nan 0.000 0.507 82 K N 7.440 127.841 120.400 0.002 0.000 2.559 82 K HA 0.439 4.759 4.320 0.000 0.000 0.249 82 K C -0.805 175.790 176.600 -0.009 0.000 0.958 82 K CA -0.682 55.597 56.287 -0.012 0.000 0.901 82 K CB 1.029 33.517 32.500 -0.020 0.000 1.124 82 K HN 0.682 nan 8.250 nan 0.000 0.437 83 R N 1.620 122.116 120.500 -0.007 0.000 2.679 83 R HA 0.153 4.493 4.340 0.000 0.000 0.269 83 R C 1.157 177.454 176.300 -0.005 0.000 1.076 83 R CA 0.287 56.386 56.100 -0.002 0.000 1.160 83 R CB 0.581 30.882 30.300 0.001 0.000 1.054 83 R HN 0.758 nan 8.270 nan 0.000 0.507 84 A N 1.842 124.662 122.820 -0.001 0.000 2.076 84 A HA -0.213 4.107 4.320 0.000 0.000 0.220 84 A C 1.650 179.232 177.584 -0.003 0.000 1.160 84 A CA 1.922 53.958 52.037 -0.002 0.000 0.653 84 A CB -0.568 18.433 19.000 0.002 0.000 0.801 84 A HN 0.943 nan 8.150 nan 0.000 0.455 85 D N -1.656 118.742 120.400 -0.004 0.000 2.117 85 D HA 0.097 4.737 4.640 0.000 0.000 0.198 85 D C 1.294 177.588 176.300 -0.009 0.000 0.982 85 D CA 1.554 55.551 54.000 -0.006 0.000 0.828 85 D CB -0.465 40.331 40.800 -0.006 0.000 0.967 85 D HN 0.882 nan 8.370 nan 0.000 0.464 86 G N 0.538 109.331 108.800 -0.012 0.000 2.173 86 G HA2 -0.161 3.799 3.960 0.000 0.000 0.142 86 G HA3 -0.161 3.799 3.960 0.000 0.000 0.142 86 G C 0.259 175.146 174.900 -0.021 0.000 1.019 86 G CA 0.366 45.456 45.100 -0.015 0.000 0.699 86 G HN 0.752 nan 8.290 nan 0.000 0.495 87 S N -0.572 115.115 115.700 -0.022 0.000 2.661 87 S HA 0.844 5.314 4.470 0.000 0.000 0.265 87 S C 0.021 174.599 174.600 -0.036 0.000 1.225 87 S CA 0.571 58.753 58.200 -0.030 0.000 0.986 87 S CB 2.257 65.440 63.200 -0.029 0.000 1.008 87 S HN 0.610 nan 8.310 nan 0.000 0.565 88 T N 0.723 115.246 114.554 -0.051 0.000 2.933 88 T HA 0.605 4.955 4.350 0.000 0.000 0.305 88 T C -0.935 173.707 174.700 -0.098 0.000 1.092 88 T CA -0.556 61.505 62.100 -0.065 0.000 1.008 88 T CB 0.741 69.567 68.868 -0.070 0.000 1.102 88 T HN 0.649 nan 8.240 nan 0.000 0.469 89 I N 2.630 123.133 120.570 -0.112 0.000 2.689 89 I HA 0.767 4.937 4.170 0.000 0.000 0.299 89 I C -0.566 175.406 176.117 -0.242 0.000 1.059 89 I CA -1.307 59.861 61.300 -0.219 0.000 1.055 89 I CB 2.314 40.180 38.000 -0.224 0.000 1.243 89 I HN 0.565 nan 8.210 nan 0.000 0.425 90 R N 3.533 123.783 120.500 -0.416 0.000 2.678 90 R HA 0.494 4.834 4.340 0.000 0.000 0.267 90 R C -2.163 173.926 176.300 -0.351 0.000 1.173 90 R CA -0.689 55.252 56.100 -0.266 0.000 1.061 90 R CB 0.629 30.857 30.300 -0.120 0.000 1.262 90 R HN 0.331 nan 8.270 nan 0.000 0.427 91 F N 1.502 121.457 119.950 0.008 0.000 2.399 91 F HA 0.300 4.827 4.527 0.000 0.000 0.334 91 F C 1.260 177.067 175.800 0.011 0.000 1.097 91 F CA -0.785 57.221 58.000 0.009 0.000 1.076 91 F CB 1.142 40.151 39.000 0.014 0.000 1.162 91 F HN 0.560 nan 8.300 nan 0.000 0.495 92 D N 0.625 121.127 120.400 0.171 0.000 2.203 92 D HA -0.149 4.491 4.640 0.000 0.000 0.199 92 D C 0.391 176.753 176.300 0.103 0.000 0.997 92 D CA 1.875 55.937 54.000 0.103 0.000 0.863 92 D CB 0.114 40.959 40.800 0.076 0.000 0.928 92 D HN 0.434 nan 8.370 nan 0.000 0.458 93 R N -0.487 120.087 120.500 0.124 0.000 2.808 93 R HA 0.386 4.726 4.340 0.000 0.000 0.272 93 R C -0.929 175.412 176.300 0.070 0.000 0.995 93 R CA -0.824 55.325 56.100 0.082 0.000 0.917 93 R CB 1.383 31.716 30.300 0.055 0.000 1.217 93 R HN -0.091 nan 8.270 nan 0.000 0.471 94 N N 0.705 119.432 118.700 0.044 0.000 2.472 94 N HA 0.491 5.231 4.740 0.000 0.000 0.277 94 N C -1.090 174.410 175.510 -0.016 0.000 1.081 94 N CA -0.148 52.912 53.050 0.017 0.000 0.973 94 N CB 1.889 40.389 38.487 0.023 0.000 1.105 94 N HN 0.555 nan 8.380 nan 0.000 0.470 95 A N 0.622 123.408 122.820 -0.056 0.000 2.515 95 A HA 0.843 5.163 4.320 0.000 0.000 0.298 95 A C -1.091 176.447 177.584 -0.077 0.000 1.059 95 A CA -0.619 51.383 52.037 -0.060 0.000 0.698 95 A CB 1.674 20.636 19.000 -0.063 0.000 1.289 95 A HN 0.698 nan 8.150 nan 0.000 0.404 96 A N 0.021 122.805 122.820 -0.060 0.000 2.443 96 A HA 0.858 5.178 4.320 0.000 0.000 0.278 96 A C -1.231 176.323 177.584 -0.051 0.000 1.252 96 A CA -0.571 51.429 52.037 -0.061 0.000 0.816 96 A CB 1.248 20.219 19.000 -0.048 0.000 1.369 96 A HN 1.495 nan 8.150 nan 0.000 0.446 97 V N 1.596 121.487 119.914 -0.039 0.000 2.398 97 V HA 0.259 4.379 4.120 0.000 0.000 0.282 97 V C -0.280 175.812 176.094 -0.004 0.000 1.014 97 V CA -0.169 62.118 62.300 -0.020 0.000 0.838 97 V CB 0.689 32.511 31.823 -0.001 0.000 1.018 97 V HN 0.684 nan 8.190 nan 0.000 0.432 98 I N 6.210 126.771 120.570 -0.015 0.000 2.919 98 I HA 0.070 4.240 4.170 0.000 0.000 0.303 98 I C 0.377 176.502 176.117 0.013 0.000 1.221 98 I CA 0.998 62.295 61.300 -0.005 0.000 1.444 98 I CB 0.064 38.053 38.000 -0.019 0.000 1.331 98 I HN 0.653 nan 8.210 nan 0.000 0.572 99 I N 2.625 123.210 120.570 0.026 0.000 3.516 99 I HA 0.623 4.793 4.170 0.000 0.000 0.307 99 I C -1.059 175.071 176.117 0.023 0.000 1.157 99 I CA -1.100 60.221 61.300 0.036 0.000 0.983 99 I CB 2.109 40.154 38.000 0.076 0.000 1.351 99 I HN 0.580 nan 8.210 nan 0.000 0.484 100 N N -0.162 118.549 118.700 0.017 0.000 2.531 100 N HA 0.316 5.056 4.740 0.000 0.000 0.290 100 N C -0.382 175.127 175.510 -0.002 0.000 1.257 100 N CA -0.869 52.184 53.050 0.005 0.000 0.863 100 N CB 0.307 38.794 38.487 -0.001 0.000 1.320 100 N HN 0.602 nan 8.380 nan 0.000 0.538 101 N N -0.379 118.317 118.700 -0.007 0.000 2.696 101 N HA -0.086 4.654 4.740 0.000 0.000 0.196 101 N C -0.074 175.418 175.510 -0.029 0.000 1.220 101 N CA 0.631 53.673 53.050 -0.014 0.000 0.940 101 N CB 0.024 38.504 38.487 -0.012 0.000 0.999 101 N HN 0.527 nan 8.380 nan 0.000 0.447 102 Q N -1.463 118.316 119.800 -0.035 0.000 2.214 102 Q HA 0.211 4.551 4.340 0.000 0.000 0.229 102 Q C 1.102 177.047 176.000 -0.090 0.000 0.835 102 Q CA 0.253 56.023 55.803 -0.055 0.000 0.953 102 Q CB 0.351 29.064 28.738 -0.041 0.000 1.131 102 Q HN 0.263 nan 8.270 nan 0.000 0.501 103 G N 1.887 110.647 108.800 -0.066 0.000 2.149 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 103 G C -0.430 174.454 174.900 -0.026 0.000 1.018 103 G CA 0.120 45.173 45.100 -0.078 0.000 0.728 103 G HN 0.337 nan 8.290 nan 0.000 0.508 104 E N 1.335 121.532 120.200 -0.006 0.000 2.191 104 E HA 0.414 4.764 4.350 0.000 0.000 0.278 104 E C -2.492 174.128 176.600 0.033 0.000 0.972 104 E CA -2.355 54.053 56.400 0.013 0.000 0.804 104 E CB 1.840 31.538 29.700 -0.002 0.000 1.110 104 E HN 0.200 nan 8.360 nan 0.000 0.394 105 P HA -0.071 nan 4.420 nan 0.000 0.258 105 P C 0.275 177.586 177.300 0.019 0.000 1.187 105 P CA 0.274 63.396 63.100 0.038 0.000 0.767 105 P CB 0.592 32.319 31.700 0.044 0.000 0.770 106 R N 2.311 122.817 120.500 0.009 0.000 2.200 106 R HA -0.069 4.271 4.340 0.000 0.000 0.234 106 R C 1.475 177.770 176.300 -0.007 0.000 1.127 106 R CA 1.237 57.337 56.100 -0.001 0.000 0.989 106 R CB -0.287 30.008 30.300 -0.008 0.000 0.869 106 R HN 0.574 nan 8.270 nan 0.000 0.459 107 G N -0.936 107.858 108.800 -0.010 0.000 2.547 107 G HA2 0.118 4.078 3.960 0.000 0.000 0.291 107 G HA3 0.118 4.078 3.960 0.000 0.000 0.291 107 G C 0.604 175.510 174.900 0.009 0.000 1.211 107 G CA -0.270 44.820 45.100 -0.017 0.000 0.950 107 G HN 0.187 nan 8.290 nan 0.000 0.504 108 T N -2.603 111.962 114.554 0.018 0.000 3.144 108 T HA 0.306 4.657 4.350 0.000 0.000 0.249 108 T C 0.576 175.322 174.700 0.076 0.000 1.089 108 T CA -0.115 62.010 62.100 0.041 0.000 0.989 108 T CB -0.415 68.478 68.868 0.042 0.000 0.992 108 T HN 0.857 nan 8.240 nan 0.000 0.540 109 R N -1.142 119.417 120.500 0.098 0.000 3.112 109 R HA 0.480 4.820 4.340 0.000 0.000 0.271 109 R C -2.062 174.380 176.300 0.236 0.000 1.008 109 R CA -0.989 55.213 56.100 0.171 0.000 0.903 109 R CB 0.381 30.822 30.300 0.234 0.000 1.267 109 R HN -0.024 nan 8.270 nan 0.000 0.514 110 V N 1.174 121.235 119.914 0.245 0.000 2.863 110 V HA 0.590 4.710 4.120 0.000 0.000 0.307 110 V C -0.670 175.744 176.094 0.534 0.000 1.061 110 V CA -0.335 62.127 62.300 0.269 0.000 1.024 110 V CB 1.022 32.923 31.823 0.130 0.000 1.049 110 V HN 0.528 nan 8.190 nan 0.000 0.471 111 F N 1.478 121.417 119.950 -0.019 0.000 2.539 111 F HA 0.766 5.293 4.527 0.000 0.000 0.328 111 F C 0.533 176.317 175.800 -0.027 0.000 1.148 111 F CA -0.110 57.880 58.000 -0.017 0.000 0.940 111 F CB 1.373 40.365 39.000 -0.013 0.000 1.194 111 F HN 0.885 nan 8.300 nan 0.000 0.438 112 G N 4.196 113.034 108.800 0.064 0.000 2.662 112 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 112 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 112 G C -3.174 171.732 174.900 0.009 0.000 1.271 112 G CA -1.350 43.770 45.100 0.034 0.000 0.816 112 G HN 0.444 nan 8.290 nan 0.000 0.608 113 P HA 0.516 nan 4.420 nan 0.000 0.274 113 P C 0.202 177.460 177.300 -0.071 0.000 1.260 113 P CA 0.493 63.610 63.100 0.030 0.000 0.793 113 P CB 1.345 33.132 31.700 0.144 0.000 1.048 114 V N -4.076 115.806 119.914 -0.052 0.000 3.007 114 V HA 0.786 4.906 4.120 0.000 0.000 0.311 114 V C -0.454 175.605 176.094 -0.059 0.000 1.120 114 V CA -1.412 60.804 62.300 -0.139 0.000 0.980 114 V CB 1.307 33.085 31.823 -0.076 0.000 1.033 114 V HN 0.708 nan 8.190 nan 0.000 0.429 115 A N 2.877 125.631 122.820 -0.110 0.000 2.522 115 A HA 0.319 4.639 4.320 0.000 0.000 0.256 115 A C 1.264 178.877 177.584 0.049 0.000 1.086 115 A CA 0.528 52.596 52.037 0.051 0.000 0.763 115 A CB -0.269 18.745 19.000 0.023 0.000 1.024 115 A HN 1.166 nan 8.150 nan 0.000 0.502 116 R N 1.772 122.326 120.500 0.090 0.000 2.249 116 R HA -0.177 4.163 4.340 0.000 0.000 0.230 116 R C 1.610 177.938 176.300 0.046 0.000 1.121 116 R CA 1.830 57.968 56.100 0.062 0.000 0.997 116 R CB -0.081 30.259 30.300 0.065 0.000 0.867 116 R HN 0.935 nan 8.270 nan 0.000 0.465 117 E N 0.369 120.596 120.200 0.045 0.000 2.085 117 E HA -0.219 4.131 4.350 0.000 0.000 0.194 117 E C 1.725 178.331 176.600 0.010 0.000 0.994 117 E CA 1.285 57.702 56.400 0.028 0.000 0.801 117 E CB -0.038 29.678 29.700 0.027 0.000 0.743 117 E HN 0.316 nan 8.360 nan 0.000 0.453 118 L N 0.770 121.978 121.223 -0.025 0.000 2.263 118 L HA -0.210 4.130 4.340 0.000 0.000 0.216 118 L C 2.529 179.443 176.870 0.072 0.000 1.111 118 L CA 1.401 56.211 54.840 -0.050 0.000 0.773 118 L CB -0.413 41.595 42.059 -0.085 0.000 0.906 118 L HN 0.088 nan 8.230 nan 0.000 0.439 119 R N 0.033 120.573 120.500 0.065 0.000 2.062 119 R HA -0.150 4.190 4.340 0.000 0.000 0.229 119 R C 1.622 177.975 176.300 0.088 0.000 1.128 119 R CA 1.876 58.025 56.100 0.081 0.000 0.960 119 R CB -0.167 30.167 30.300 0.058 0.000 0.855 119 R HN 0.398 nan 8.270 nan 0.000 0.432 120 D N -0.035 120.409 120.400 0.074 0.000 2.224 120 D HA -0.096 4.544 4.640 0.000 0.000 0.205 120 D C 1.498 177.859 176.300 0.102 0.000 0.965 120 D CA 0.484 54.526 54.000 0.071 0.000 0.852 120 D CB -0.066 40.766 40.800 0.054 0.000 0.947 120 D HN -0.004 nan 8.370 nan 0.000 0.494 121 R N 0.546 121.131 120.500 0.143 0.000 2.339 121 R HA 0.109 4.449 4.340 0.000 0.000 0.199 121 R C 0.361 176.864 176.300 0.339 0.000 1.018 121 R CA 0.082 56.334 56.100 0.253 0.000 1.036 121 R CB -0.235 30.208 30.300 0.238 0.000 0.899 121 R HN 0.037 nan 8.270 nan 0.000 0.473 122 R N -1.512 119.110 120.500 0.204 0.000 4.000 122 R HA -0.191 4.149 4.340 0.000 0.000 0.362 122 R C -0.399 175.960 176.300 0.099 0.000 1.183 122 R CA 0.665 56.832 56.100 0.111 0.000 1.011 122 R CB -2.636 27.682 30.300 0.030 0.000 1.501 122 R HN 0.115 nan 8.270 nan 0.000 0.553 123 F N 1.099 121.056 119.950 0.012 0.000 2.668 123 F HA 0.084 4.611 4.527 0.000 0.000 0.365 123 F C 2.013 177.819 175.800 0.010 0.000 1.165 123 F CA -0.084 57.922 58.000 0.010 0.000 1.344 123 F CB -0.026 38.979 39.000 0.009 0.000 1.658 123 F HN -0.114 nan 8.300 nan 0.000 0.620 124 M N -0.132 119.532 119.600 0.107 0.000 2.088 124 M HA -0.275 4.205 4.480 0.000 0.000 0.256 124 M C 2.147 178.487 176.300 0.067 0.000 1.071 124 M CA 1.788 57.131 55.300 0.072 0.000 1.097 124 M CB -1.137 31.482 32.600 0.033 0.000 1.315 124 M HN 0.269 nan 8.290 nan 0.000 0.406 125 K N -0.166 120.265 120.400 0.052 0.000 2.032 125 K HA -0.109 4.211 4.320 0.000 0.000 0.209 125 K C 2.120 178.761 176.600 0.069 0.000 1.048 125 K CA 1.139 57.455 56.287 0.048 0.000 0.927 125 K CB -0.342 32.177 32.500 0.031 0.000 0.712 125 K HN 0.271 nan 8.250 nan 0.000 0.441 126 I N 1.251 121.884 120.570 0.104 0.000 2.091 126 I HA -0.293 3.877 4.170 0.000 0.000 0.239 126 I C 2.484 178.648 176.117 0.078 0.000 1.061 126 I CA 1.378 62.741 61.300 0.105 0.000 1.317 126 I CB -1.000 37.088 38.000 0.148 0.000 1.031 126 I HN -0.035 nan 8.210 nan 0.000 0.401 127 V N 1.038 121.003 119.914 0.084 0.000 2.317 127 V HA -0.337 3.783 4.120 0.000 0.000 0.251 127 V C 2.555 178.679 176.094 0.049 0.000 1.065 127 V CA 2.360 64.697 62.300 0.061 0.000 1.049 127 V CB -0.568 31.295 31.823 0.067 0.000 0.651 127 V HN 0.432 nan 8.190 nan 0.000 0.450 128 S N -0.452 115.278 115.700 0.050 0.000 2.493 128 S HA -0.028 4.442 4.470 0.000 0.000 0.243 128 S C 1.399 176.023 174.600 0.039 0.000 0.991 128 S CA 1.142 59.366 58.200 0.040 0.000 0.957 128 S CB -0.196 63.026 63.200 0.036 0.000 0.756 128 S HN 0.576 nan 8.310 nan 0.000 0.521 129 L N 0.101 121.353 121.223 0.048 0.000 2.766 129 L HA 0.398 4.738 4.340 0.000 0.000 0.242 129 L C 0.653 177.553 176.870 0.051 0.000 1.136 129 L CA -0.390 54.482 54.840 0.054 0.000 0.933 129 L CB -0.147 41.958 42.059 0.075 0.000 1.241 129 L HN 0.097 nan 8.230 nan 0.000 0.522 130 A N 1.050 123.895 122.820 0.041 0.000 2.451 130 A HA 0.359 4.679 4.320 0.000 0.000 0.266 130 A C -1.550 176.043 177.584 0.014 0.000 1.119 130 A CA -0.886 51.169 52.037 0.031 0.000 0.786 130 A CB 0.107 19.123 19.000 0.027 0.000 1.061 130 A HN -0.000 nan 8.150 nan 0.000 0.503 131 P HA -0.013 nan 4.420 nan 0.000 0.225 131 P C 0.214 177.512 177.300 -0.004 0.000 1.148 131 P CA 1.389 64.475 63.100 -0.023 0.000 0.779 131 P CB 0.334 31.999 31.700 -0.058 0.000 0.780 132 E N -2.657 117.551 120.200 0.013 0.000 2.409 132 E HA 0.368 4.718 4.350 0.000 0.000 0.280 132 E C -1.852 174.773 176.600 0.041 0.000 1.079 132 E CA -0.707 55.710 56.400 0.028 0.000 0.840 132 E CB 0.882 30.605 29.700 0.037 0.000 1.309 132 E HN -0.408 nan 8.360 nan 0.000 0.447 133 V N 3.638 123.583 119.914 0.051 0.000 2.554 133 V HA 0.258 4.378 4.120 0.000 0.000 0.258 133 V C -0.096 176.046 176.094 0.080 0.000 0.919 133 V CA -0.420 61.917 62.300 0.063 0.000 0.910 133 V CB 0.139 31.990 31.823 0.046 0.000 1.100 133 V HN 0.621 nan 8.190 nan 0.000 0.491 134 L N 0.000 121.295 121.223 0.120 0.000 2.949 134 L HA 0.000 4.340 4.340 0.000 0.000 0.249 134 L CA 0.000 54.907 54.840 0.112 0.000 0.813 134 L CB 0.000 42.150 42.059 0.152 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502