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 1bvs_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPXXXXXXX XXXXXXGNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 0.788 121.454 120.570 0.162 0.000 2.530 2 I HA 0.306 4.476 4.170 0.000 0.000 0.297 2 I C -0.272 176.094 176.117 0.415 0.000 1.011 2 I CA -0.289 61.101 61.300 0.150 0.000 1.107 2 I CB 2.159 40.188 38.000 0.048 0.000 1.285 2 I HN 0.086 nan 8.210 nan 0.000 0.436 3 F N 2.505 122.448 119.950 -0.011 0.000 2.880 3 F HA 0.228 4.755 4.527 0.000 0.000 0.346 3 F C 0.546 176.350 175.800 0.006 0.000 1.054 3 F CA -0.209 57.803 58.000 0.019 0.000 1.151 3 F CB 0.627 39.641 39.000 0.024 0.000 1.066 3 F HN 0.419 nan 8.300 nan 0.000 0.566 4 S N -0.469 115.307 115.700 0.128 0.000 2.547 4 S HA 0.723 5.193 4.470 0.000 0.000 0.270 4 S C -1.578 173.001 174.600 -0.036 0.000 1.150 4 S CA -0.481 57.744 58.200 0.041 0.000 0.850 4 S CB 1.916 65.153 63.200 0.062 0.000 1.118 4 S HN -0.243 nan 8.310 nan 0.000 0.461 5 V N 3.115 122.999 119.914 -0.050 0.000 2.465 5 V HA 0.456 4.576 4.120 0.000 0.000 0.263 5 V C 0.070 176.150 176.094 -0.023 0.000 0.981 5 V CA -0.559 61.694 62.300 -0.078 0.000 0.838 5 V CB 0.835 32.579 31.823 -0.131 0.000 1.068 5 V HN 0.920 nan 8.190 nan 0.000 0.458 6 R N 2.580 123.076 120.500 -0.006 0.000 2.298 6 R HA 0.669 5.009 4.340 0.000 0.000 0.310 6 R C 0.352 176.664 176.300 0.019 0.000 1.068 6 R CA 0.712 56.817 56.100 0.008 0.000 0.957 6 R CB 1.160 31.466 30.300 0.011 0.000 1.003 6 R HN 0.726 nan 8.270 nan 0.000 0.454 7 G N 2.556 111.369 108.800 0.021 0.000 2.604 7 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 7 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 7 G C -1.615 173.298 174.900 0.022 0.000 1.208 7 G CA -0.590 44.528 45.100 0.030 0.000 0.912 7 G HN 0.580 nan 8.290 nan 0.000 0.502 8 E N 0.079 120.293 120.200 0.022 0.000 2.145 8 E HA 0.523 4.874 4.350 0.000 0.000 0.270 8 E C -0.843 175.763 176.600 0.011 0.000 0.906 8 E CA -0.589 55.819 56.400 0.014 0.000 0.761 8 E CB 1.836 31.542 29.700 0.011 0.000 1.116 8 E HN 0.201 nan 8.360 nan 0.000 0.408 9 V N 7.162 127.080 119.914 0.007 0.000 2.415 9 V HA 0.019 4.139 4.120 0.000 0.000 0.267 9 V C 1.084 177.179 176.094 0.001 0.000 1.042 9 V CA 0.242 62.544 62.300 0.004 0.000 1.000 9 V CB 0.257 32.081 31.823 0.000 0.000 1.015 9 V HN 0.787 nan 8.190 nan 0.000 0.478 10 L N 2.567 123.790 121.223 -0.000 0.000 2.129 10 L HA 0.328 4.668 4.340 0.000 0.000 0.200 10 L C 1.209 178.077 176.870 -0.003 0.000 1.159 10 L CA 0.498 55.336 54.840 -0.003 0.000 0.795 10 L CB -0.148 41.907 42.059 -0.007 0.000 0.951 10 L HN 0.476 nan 8.230 nan 0.000 0.463 11 E N 0.467 120.665 120.200 -0.002 0.000 2.248 11 E HA 0.364 4.714 4.350 0.000 0.000 0.272 11 E C -1.299 175.303 176.600 0.004 0.000 1.008 11 E CA -0.283 56.118 56.400 0.001 0.000 0.856 11 E CB 2.385 32.088 29.700 0.005 0.000 1.120 11 E HN -0.095 nan 8.360 nan 0.000 0.397 12 V N 2.979 122.896 119.914 0.004 0.000 2.467 12 V HA 0.243 4.363 4.120 0.000 0.000 0.260 12 V C 0.547 176.644 176.094 0.005 0.000 0.963 12 V CA -0.431 61.871 62.300 0.003 0.000 0.856 12 V CB 0.561 32.383 31.823 -0.002 0.000 1.087 12 V HN 0.775 nan 8.190 nan 0.000 0.467 13 A N 2.957 125.789 122.820 0.019 0.000 2.238 13 A HA 0.447 4.767 4.320 0.000 0.000 0.276 13 A C 1.247 178.827 177.584 -0.006 0.000 1.464 13 A CA 0.647 52.689 52.037 0.008 0.000 0.835 13 A CB 0.082 19.096 19.000 0.024 0.000 1.277 13 A HN 0.575 nan 8.150 nan 0.000 0.534 14 L N -0.548 120.660 121.223 -0.024 0.000 2.056 14 L HA 0.068 4.408 4.340 0.000 0.000 0.202 14 L C 2.115 178.973 176.870 -0.021 0.000 1.086 14 L CA 1.895 56.719 54.840 -0.026 0.000 0.758 14 L CB -1.179 40.856 42.059 -0.039 0.000 0.912 14 L HN 0.790 nan 8.230 nan 0.000 0.446 15 D N -1.316 119.066 120.400 -0.030 0.000 2.178 15 D HA -0.088 4.552 4.640 0.000 0.000 0.217 15 D C 0.843 177.184 176.300 0.068 0.000 0.992 15 D CA 0.468 54.467 54.000 -0.002 0.000 0.895 15 D CB -1.095 39.691 40.800 -0.023 0.000 1.031 15 D HN 0.327 nan 8.370 nan 0.000 0.453 16 H N 0.763 119.792 119.070 -0.068 0.000 2.998 16 H HA 0.351 4.907 4.556 0.000 0.000 0.353 16 H C -0.154 175.135 175.328 -0.066 0.000 1.099 16 H CA 0.173 56.175 56.048 -0.076 0.000 1.393 16 H CB 0.529 30.254 29.762 -0.061 0.000 1.343 16 H HN 0.389 nan 8.280 nan 0.000 0.609 17 A N 2.362 125.203 122.820 0.036 0.000 2.604 17 A HA 0.533 4.853 4.320 0.000 0.000 0.295 17 A C -1.324 176.246 177.584 -0.024 0.000 1.067 17 A CA -0.555 51.482 52.037 -0.000 0.000 0.683 17 A CB 1.636 20.621 19.000 -0.026 0.000 1.281 17 A HN 0.410 nan 8.150 nan 0.000 0.407 18 V N 2.361 122.267 119.914 -0.013 0.000 2.735 18 V HA 0.620 4.740 4.120 0.000 0.000 0.310 18 V C -0.821 175.275 176.094 0.004 0.000 1.061 18 V CA -0.417 61.875 62.300 -0.014 0.000 0.913 18 V CB 1.812 33.624 31.823 -0.019 0.000 1.005 18 V HN 0.727 nan 8.190 nan 0.000 0.428 19 I N 2.602 123.190 120.570 0.030 0.000 2.533 19 I HA 0.482 4.652 4.170 0.000 0.000 0.290 19 I C -0.225 175.939 176.117 0.079 0.000 1.056 19 I CA -0.514 60.816 61.300 0.051 0.000 1.057 19 I CB 2.219 40.254 38.000 0.059 0.000 1.240 19 I HN 0.640 nan 8.210 nan 0.000 0.423 20 E N 4.852 125.081 120.200 0.048 0.000 1.963 20 E HA 0.417 4.767 4.350 0.000 0.000 0.274 20 E C -0.293 176.352 176.600 0.076 0.000 1.061 20 E CA -0.474 55.951 56.400 0.040 0.000 0.847 20 E CB 1.017 30.723 29.700 0.009 0.000 1.083 20 E HN 0.742 nan 8.360 nan 0.000 0.402 21 A N 3.966 126.878 122.820 0.154 0.000 2.539 21 A HA 0.433 4.753 4.320 0.000 0.000 0.306 21 A C 0.628 178.281 177.584 0.116 0.000 1.392 21 A CA 0.349 52.485 52.037 0.166 0.000 1.060 21 A CB -0.330 18.857 19.000 0.312 0.000 1.134 21 A HN 0.835 nan 8.150 nan 0.000 0.542 22 A N 2.179 125.038 122.820 0.065 0.000 1.797 22 A HA 0.235 4.555 4.320 0.000 0.000 0.241 22 A C 1.969 179.575 177.584 0.037 0.000 1.262 22 A CA 1.493 53.556 52.037 0.044 0.000 0.738 22 A CB -1.411 17.616 19.000 0.045 0.000 1.189 22 A HN 3.081 nan 8.150 nan 0.000 0.272 23 G N 0.457 109.266 108.800 0.015 0.000 4.933 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.285 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.285 23 G C 0.342 175.219 174.900 -0.037 0.000 1.596 23 G CA 0.316 45.411 45.100 -0.007 0.000 1.081 23 G HN 1.784 nan 8.290 nan 0.000 0.710 24 I N 3.115 123.648 120.570 -0.062 0.000 2.948 24 I HA 0.449 4.619 4.170 0.000 0.000 0.290 24 I C 1.251 177.231 176.117 -0.228 0.000 1.226 24 I CA 1.210 62.389 61.300 -0.202 0.000 1.413 24 I CB 0.690 38.469 38.000 -0.368 0.000 1.352 24 I HN 0.775 nan 8.210 nan 0.000 0.597 25 G N 4.185 112.788 108.800 -0.328 0.000 2.557 25 G HA2 0.577 4.537 3.960 0.000 0.000 0.310 25 G HA3 0.577 4.537 3.960 0.000 0.000 0.310 25 G C -1.495 173.202 174.900 -0.337 0.000 1.328 25 G CA -0.333 44.648 45.100 -0.199 0.000 0.945 25 G HN 0.327 nan 8.290 nan 0.000 0.494 26 Y N 1.567 121.833 120.300 -0.056 0.000 2.320 26 Y HA 0.442 4.992 4.550 0.000 0.000 0.334 26 Y C 0.946 176.775 175.900 -0.118 0.000 1.055 26 Y CA -0.833 57.220 58.100 -0.079 0.000 1.143 26 Y CB 1.470 39.889 38.460 -0.068 0.000 1.193 26 Y HN 0.356 nan 8.280 nan 0.000 0.477 27 R N 3.051 123.523 120.500 -0.046 0.000 2.267 27 R HA 0.362 4.702 4.340 0.000 0.000 0.319 27 R C -1.647 174.515 176.300 -0.229 0.000 1.067 27 R CA -0.099 55.884 56.100 -0.195 0.000 0.936 27 R CB 0.355 30.462 30.300 -0.322 0.000 1.006 27 R HN 0.590 nan 8.270 nan 0.000 0.452 28 V N 6.363 126.140 119.914 -0.228 0.000 2.276 28 V HA 0.162 4.282 4.120 0.000 0.000 0.268 28 V C 0.253 176.194 176.094 -0.255 0.000 1.032 28 V CA -0.921 61.239 62.300 -0.233 0.000 0.810 28 V CB 0.692 32.424 31.823 -0.151 0.000 1.060 28 V HN 0.784 nan 8.190 nan 0.000 0.446 29 N N 2.982 121.485 118.700 -0.327 0.000 2.293 29 N HA 0.315 5.055 4.740 0.000 0.000 0.253 29 N C 0.159 175.523 175.510 -0.243 0.000 1.248 29 N CA 0.932 53.872 53.050 -0.184 0.000 0.845 29 N CB 1.196 39.531 38.487 -0.254 0.000 1.073 29 N HN 0.820 nan 8.380 nan 0.000 0.464 30 A N 1.305 124.023 122.820 -0.171 0.000 2.588 30 A HA 0.619 4.939 4.320 0.000 0.000 0.309 30 A C -0.576 176.911 177.584 -0.162 0.000 1.173 30 A CA -0.589 51.279 52.037 -0.283 0.000 0.631 30 A CB 1.347 20.177 19.000 -0.283 0.000 1.364 30 A HN 0.535 nan 8.150 nan 0.000 0.526 31 T N -1.411 113.055 114.554 -0.147 0.000 2.930 31 T HA 0.660 5.010 4.350 0.000 0.000 0.290 31 T C -2.076 172.612 174.700 -0.020 0.000 1.052 31 T CA -1.470 60.602 62.100 -0.048 0.000 1.017 31 T CB 1.795 70.668 68.868 0.008 0.000 1.137 31 T HN 0.280 nan 8.240 nan 0.000 0.511 32 P HA -0.210 nan 4.420 nan 0.000 0.216 32 P C 1.708 179.014 177.300 0.009 0.000 1.167 32 P CA 1.949 65.050 63.100 0.002 0.000 0.933 32 P CB -0.451 31.253 31.700 0.006 0.000 0.793 33 S N -0.153 115.561 115.700 0.024 0.000 2.409 33 S HA -0.243 4.227 4.470 0.000 0.000 0.237 33 S C 2.054 176.668 174.600 0.024 0.000 1.060 33 S CA 1.961 60.180 58.200 0.032 0.000 1.052 33 S CB -1.000 62.232 63.200 0.053 0.000 0.871 33 S HN 0.362 nan 8.310 nan 0.000 0.465 34 A N 0.989 123.817 122.820 0.013 0.000 1.896 34 A HA 0.333 4.653 4.320 0.000 0.000 0.213 34 A C 2.011 179.588 177.584 -0.012 0.000 1.306 34 A CA 0.429 52.466 52.037 -0.001 0.000 0.626 34 A CB -0.844 18.143 19.000 -0.021 0.000 0.994 34 A HN 0.336 nan 8.150 nan 0.000 0.475 35 L N 0.359 121.568 121.223 -0.024 0.000 2.211 35 L HA -0.312 4.028 4.340 0.000 0.000 0.216 35 L C 2.887 179.751 176.870 -0.010 0.000 1.092 35 L CA 1.275 56.102 54.840 -0.021 0.000 0.767 35 L CB -0.686 41.359 42.059 -0.023 0.000 0.894 35 L HN 0.482 nan 8.230 nan 0.000 0.437 36 A N -0.176 122.641 122.820 -0.004 0.000 1.829 36 A HA -0.186 4.134 4.320 0.000 0.000 0.216 36 A C 1.645 179.229 177.584 0.001 0.000 1.207 36 A CA 1.954 53.991 52.037 0.000 0.000 0.622 36 A CB -1.294 17.709 19.000 0.005 0.000 0.846 36 A HN 0.448 nan 8.150 nan 0.000 0.447 37 T N -1.101 113.455 114.554 0.003 0.000 4.282 37 T HA 0.446 4.796 4.350 0.000 0.000 0.231 37 T C -0.546 174.154 174.700 -0.000 0.000 1.004 37 T CA 0.170 62.272 62.100 0.003 0.000 1.146 37 T CB -0.532 68.340 68.868 0.007 0.000 1.285 37 T HN 0.160 nan 8.240 nan 0.000 0.971 38 L N 2.757 123.979 121.223 -0.002 0.000 2.676 38 L HA 0.401 4.741 4.340 0.000 0.000 0.262 38 L C -1.187 175.682 176.870 -0.002 0.000 0.965 38 L CA -0.744 54.094 54.840 -0.004 0.000 0.920 38 L CB 1.649 43.703 42.059 -0.009 0.000 1.260 38 L HN 0.474 nan 8.230 nan 0.000 0.422 39 N N 3.092 121.791 118.700 -0.001 0.000 2.469 39 N HA 0.241 4.981 4.740 0.000 0.000 0.253 39 N C -0.223 175.286 175.510 -0.000 0.000 0.970 39 N CA -0.369 52.681 53.050 -0.000 0.000 0.940 39 N CB 2.021 40.509 38.487 0.001 0.000 1.128 39 N HN 0.632 nan 8.380 nan 0.000 0.503 40 Q N 0.643 120.442 119.800 -0.001 0.000 2.379 40 Q HA -0.043 4.297 4.340 0.000 0.000 0.320 40 Q C 1.134 177.134 176.000 0.000 0.000 1.153 40 Q CA 1.685 57.488 55.803 -0.001 0.000 0.993 40 Q CB 0.231 28.968 28.738 -0.001 0.000 1.265 40 Q HN 0.873 nan 8.270 nan 0.000 0.423 41 G N 1.384 110.185 108.800 0.000 0.000 2.228 41 G HA2 -0.360 3.600 3.960 0.000 0.000 0.270 41 G HA3 -0.360 3.600 3.960 0.000 0.000 0.270 41 G C 0.135 175.036 174.900 0.002 0.000 0.976 41 G CA 0.622 45.723 45.100 0.001 0.000 0.636 41 G HN 0.801 nan 8.290 nan 0.000 0.542 42 S N -0.792 114.910 115.700 0.002 0.000 2.654 42 S HA 0.664 5.134 4.470 0.000 0.000 0.283 42 S C 0.215 174.818 174.600 0.005 0.000 1.180 42 S CA 0.192 58.394 58.200 0.003 0.000 1.021 42 S CB 1.686 64.887 63.200 0.003 0.000 1.018 42 S HN 0.586 nan 8.310 nan 0.000 0.532 43 Q N 1.150 120.953 119.800 0.006 0.000 2.256 43 Q HA 0.731 5.071 4.340 0.000 0.000 0.232 43 Q C -1.020 174.984 176.000 0.007 0.000 0.965 43 Q CA 0.128 55.935 55.803 0.008 0.000 0.908 43 Q CB 1.408 30.150 28.738 0.008 0.000 1.209 43 Q HN 1.043 nan 8.270 nan 0.000 0.489 44 A N 1.914 124.738 122.820 0.008 0.000 2.599 44 A HA 0.468 4.788 4.320 0.000 0.000 0.306 44 A C -1.659 175.928 177.584 0.006 0.000 1.014 44 A CA -0.672 51.369 52.037 0.006 0.000 0.784 44 A CB 0.688 19.690 19.000 0.003 0.000 1.229 44 A HN 0.737 nan 8.150 nan 0.000 0.398 45 R N 1.014 121.518 120.500 0.007 0.000 2.668 45 R HA 0.896 5.236 4.340 0.000 0.000 0.279 45 R C -1.240 175.062 176.300 0.004 0.000 0.976 45 R CA -0.607 55.497 56.100 0.006 0.000 0.978 45 R CB 1.363 31.670 30.300 0.012 0.000 1.133 45 R HN 1.676 nan 8.270 nan 0.000 0.484 46 L N 1.981 123.204 121.223 -0.001 0.000 2.639 46 L HA 0.330 4.670 4.340 0.000 0.000 0.264 46 L C -1.368 175.503 176.870 0.002 0.000 0.948 46 L CA -0.752 54.087 54.840 -0.002 0.000 0.912 46 L CB 1.706 43.753 42.059 -0.020 0.000 1.294 46 L HN 0.411 nan 8.230 nan 0.000 0.412 47 V N 3.379 123.310 119.914 0.029 0.000 2.742 47 V HA 0.022 4.142 4.120 0.000 0.000 0.302 47 V C 1.085 177.209 176.094 0.051 0.000 1.133 47 V CA 1.328 63.655 62.300 0.044 0.000 1.284 47 V CB -0.193 31.669 31.823 0.065 0.000 0.850 47 V HN 0.996 nan 8.190 nan 0.000 0.494 48 T N 3.301 117.860 114.554 0.008 0.000 2.919 48 T HA 0.836 5.186 4.350 0.000 0.000 0.282 48 T C -0.198 174.494 174.700 -0.013 0.000 1.020 48 T CA 0.092 62.192 62.100 0.001 0.000 0.994 48 T CB 1.707 70.576 68.868 0.002 0.000 1.180 48 T HN 1.174 nan 8.240 nan 0.000 0.566 49 A N 2.165 125.041 122.820 0.094 0.000 2.475 49 A HA 0.459 4.779 4.320 0.000 0.000 0.300 49 A C -0.686 177.072 177.584 0.291 0.000 1.089 49 A CA -0.588 51.550 52.037 0.169 0.000 0.948 49 A CB 0.291 19.532 19.000 0.402 0.000 1.508 49 A HN 0.795 nan 8.150 nan 0.000 0.385 50 M N 4.034 123.775 119.600 0.236 0.000 2.201 50 M HA 0.463 4.943 4.480 0.000 0.000 0.345 50 M C -1.160 175.280 176.300 0.233 0.000 1.352 50 M CA -0.170 55.261 55.300 0.218 0.000 1.218 50 M CB 0.224 32.919 32.600 0.159 0.000 1.512 50 M HN 0.387 nan 8.290 nan 0.000 0.447 51 V N 5.826 125.920 119.914 0.299 0.000 2.498 51 V HA 0.365 4.485 4.120 0.000 0.000 0.279 51 V C -0.176 176.023 176.094 0.174 0.000 1.048 51 V CA -0.503 61.942 62.300 0.241 0.000 0.967 51 V CB 1.501 33.515 31.823 0.318 0.000 0.988 51 V HN 0.633 nan 8.190 nan 0.000 0.473 52 V N 6.569 126.556 119.914 0.121 0.000 2.604 52 V HA 0.751 4.871 4.120 0.000 0.000 0.305 52 V C -0.208 175.929 176.094 0.071 0.000 1.043 52 V CA -0.648 61.706 62.300 0.090 0.000 0.888 52 V CB 2.020 33.888 31.823 0.075 0.000 0.995 52 V HN 0.866 nan 8.190 nan 0.000 0.429 53 R N 2.131 122.669 120.500 0.063 0.000 2.831 53 R HA 0.389 4.729 4.340 0.000 0.000 0.266 53 R C 0.821 177.145 176.300 0.040 0.000 1.051 53 R CA -0.809 55.321 56.100 0.050 0.000 0.943 53 R CB 0.888 31.221 30.300 0.055 0.000 1.228 53 R HN 0.801 nan 8.270 nan 0.000 0.467 54 E N 0.593 120.812 120.200 0.032 0.000 2.130 54 E HA -0.221 4.129 4.350 0.000 0.000 0.196 54 E C -0.306 176.310 176.600 0.027 0.000 0.998 54 E CA 2.053 58.469 56.400 0.026 0.000 0.806 54 E CB 0.222 29.935 29.700 0.022 0.000 0.738 54 E HN 0.510 nan 8.360 nan 0.000 0.459 55 D N -0.758 119.660 120.400 0.031 0.000 2.804 55 D HA 0.167 4.807 4.640 0.000 0.000 0.308 55 D C -0.860 175.462 176.300 0.035 0.000 1.371 55 D CA -0.427 53.590 54.000 0.029 0.000 0.823 55 D CB 0.530 41.346 40.800 0.027 0.000 1.126 55 D HN -0.123 nan 8.370 nan 0.000 0.467 56 S N -0.304 115.421 115.700 0.042 0.000 2.596 56 S HA 0.638 5.109 4.470 0.000 0.000 0.270 56 S C -0.491 174.140 174.600 0.051 0.000 1.155 56 S CA -0.913 57.316 58.200 0.048 0.000 0.827 56 S CB 1.949 65.189 63.200 0.067 0.000 1.130 56 S HN 0.158 nan 8.310 nan 0.000 0.467 57 M N 2.209 121.837 119.600 0.048 0.000 5.137 57 M HA 0.103 4.583 4.480 0.000 0.000 0.603 57 M C -0.574 175.746 176.300 0.032 0.000 2.327 57 M CA 0.020 55.352 55.300 0.053 0.000 0.365 57 M CB 1.180 33.809 32.600 0.048 0.000 1.978 57 M HN 0.838 nan 8.290 nan 0.000 0.650 58 T N 1.060 115.633 114.554 0.031 0.000 2.913 58 T HA 0.795 5.145 4.350 0.000 0.000 0.287 58 T C -0.577 174.062 174.700 -0.101 0.000 1.008 58 T CA -0.214 61.841 62.100 -0.075 0.000 1.067 58 T CB 0.913 69.725 68.868 -0.093 0.000 0.996 58 T HN 0.469 nan 8.240 nan 0.000 0.513 59 L N 3.483 124.527 121.223 -0.299 0.000 2.386 59 L HA 0.541 4.881 4.340 0.000 0.000 0.271 59 L C -1.315 175.230 176.870 -0.540 0.000 0.993 59 L CA -1.138 53.563 54.840 -0.232 0.000 0.819 59 L CB 1.840 43.819 42.059 -0.133 0.000 1.294 59 L HN 0.675 nan 8.230 nan 0.000 0.414 60 Y N 0.460 120.682 120.300 -0.130 0.000 2.429 60 Y HA 0.757 5.307 4.550 0.000 0.000 0.342 60 Y C 0.605 176.128 175.900 -0.629 0.000 1.004 60 Y CA -0.887 56.967 58.100 -0.411 0.000 1.075 60 Y CB 2.305 40.471 38.460 -0.490 0.000 1.214 60 Y HN 0.538 nan 8.280 nan 0.000 0.455 61 G N 1.996 110.339 108.800 -0.762 0.000 2.524 61 G HA2 0.729 4.689 3.960 0.000 0.000 0.310 61 G HA3 0.729 4.689 3.960 0.000 0.000 0.310 61 G C -1.826 172.493 174.900 -0.968 0.000 1.279 61 G CA -0.639 44.062 45.100 -0.665 0.000 0.974 61 G HN 0.362 nan 8.290 nan 0.000 0.484 62 F N -0.256 119.625 119.950 -0.115 0.000 2.613 62 F HA 0.394 4.921 4.527 0.000 0.000 0.314 62 F C 1.525 177.286 175.800 -0.064 0.000 1.075 62 F CA -0.690 57.250 58.000 -0.100 0.000 0.945 62 F CB 1.891 40.816 39.000 -0.126 0.000 1.310 62 F HN 0.498 nan 8.300 nan 0.000 0.467 63 S N -0.814 114.976 115.700 0.149 0.000 2.420 63 S HA -0.096 4.374 4.470 0.000 0.000 0.237 63 S C -0.129 174.509 174.600 0.063 0.000 1.023 63 S CA 1.576 59.821 58.200 0.076 0.000 0.991 63 S CB -0.979 62.256 63.200 0.059 0.000 0.792 63 S HN 0.768 nan 8.310 nan 0.000 0.488 64 D N -1.745 118.696 120.400 0.070 0.000 2.623 64 D HA 0.656 5.297 4.640 0.000 0.000 0.241 64 D C 0.421 176.725 176.300 0.006 0.000 1.241 64 D CA -0.289 53.731 54.000 0.033 0.000 0.788 64 D CB 0.966 41.777 40.800 0.018 0.000 1.413 64 D HN 0.004 nan 8.370 nan 0.000 0.429 65 A N 0.419 123.241 122.820 0.003 0.000 2.032 65 A HA -0.226 4.094 4.320 0.000 0.000 0.221 65 A C 1.543 179.096 177.584 -0.052 0.000 1.165 65 A CA 1.945 53.971 52.037 -0.019 0.000 0.645 65 A CB -0.793 18.218 19.000 0.018 0.000 0.807 65 A HN 0.625 nan 8.150 nan 0.000 0.453 66 E N 0.459 120.636 120.200 -0.039 0.000 1.998 66 E HA -0.167 4.183 4.350 0.000 0.000 0.196 66 E C 1.567 178.101 176.600 -0.110 0.000 1.003 66 E CA 1.591 57.959 56.400 -0.053 0.000 0.829 66 E CB -0.523 29.159 29.700 -0.030 0.000 0.777 66 E HN 0.673 nan 8.360 nan 0.000 0.460 67 N N 0.185 118.816 118.700 -0.116 0.000 2.659 67 N HA -0.189 4.552 4.740 0.000 0.000 0.194 67 N C 1.450 176.620 175.510 -0.567 0.000 1.140 67 N CA 1.181 54.102 53.050 -0.216 0.000 0.936 67 N CB -0.090 38.339 38.487 -0.096 0.000 0.970 67 N HN 0.191 nan 8.380 nan 0.000 0.449 68 R N -0.173 120.040 120.500 -0.479 0.000 2.123 68 R HA 0.121 4.461 4.340 0.000 0.000 0.209 68 R C 0.947 177.053 176.300 -0.323 0.000 1.078 68 R CA 0.874 56.570 56.100 -0.674 0.000 1.028 68 R CB -0.136 29.984 30.300 -0.300 0.000 0.939 68 R HN -0.063 nan 8.270 nan 0.000 0.463 69 D N 1.775 122.057 120.400 -0.198 0.000 2.123 69 D HA -0.155 4.485 4.640 0.000 0.000 0.196 69 D C 2.001 178.239 176.300 -0.102 0.000 0.992 69 D CA 1.709 55.642 54.000 -0.111 0.000 0.833 69 D CB -0.174 40.586 40.800 -0.065 0.000 0.954 69 D HN 0.261 nan 8.370 nan 0.000 0.455 70 L N -0.427 120.727 121.223 -0.115 0.000 2.017 70 L HA -0.134 4.206 4.340 0.000 0.000 0.208 70 L C 2.340 179.162 176.870 -0.079 0.000 1.073 70 L CA 0.927 55.715 54.840 -0.085 0.000 0.745 70 L CB -0.880 41.135 42.059 -0.073 0.000 0.894 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 F N 1.570 121.330 119.950 -0.317 0.000 2.027 71 F HA -0.290 4.237 4.527 0.000 0.000 0.297 71 F C 2.440 178.131 175.800 -0.182 0.000 1.129 71 F CA 1.646 59.468 58.000 -0.296 0.000 1.195 71 F CB -0.644 38.029 39.000 -0.546 0.000 0.960 71 F HN -0.148 nan 8.300 nan 0.000 0.485 72 L N -0.259 120.842 121.223 -0.203 0.000 2.021 72 L HA -0.339 4.001 4.340 0.000 0.000 0.215 72 L C 2.734 179.462 176.870 -0.237 0.000 1.074 72 L CA 1.459 56.146 54.840 -0.256 0.000 0.760 72 L CB -1.337 40.666 42.059 -0.093 0.000 0.889 72 L HN 0.395 nan 8.230 nan 0.000 0.433 73 A N 0.502 123.228 122.820 -0.156 0.000 1.837 73 A HA -0.265 4.056 4.320 0.000 0.000 0.216 73 A C 2.078 179.572 177.584 -0.150 0.000 1.210 73 A CA 2.162 54.127 52.037 -0.119 0.000 0.632 73 A CB -1.079 17.872 19.000 -0.082 0.000 0.843 73 A HN 0.314 nan 8.150 nan 0.000 0.448 74 L N -0.814 120.319 121.223 -0.149 0.000 2.034 74 L HA -0.261 4.079 4.340 0.000 0.000 0.217 74 L C 2.478 179.224 176.870 -0.208 0.000 1.077 74 L CA 1.813 56.567 54.840 -0.142 0.000 0.769 74 L CB -1.099 40.894 42.059 -0.110 0.000 0.890 74 L HN 0.501 nan 8.230 nan 0.000 0.435 75 L N -0.306 120.699 121.223 -0.363 0.000 2.051 75 L HA -0.280 4.060 4.340 0.000 0.000 0.214 75 L C 2.779 179.511 176.870 -0.230 0.000 1.076 75 L CA 2.209 56.804 54.840 -0.407 0.000 0.758 75 L CB -0.915 40.758 42.059 -0.644 0.000 0.890 75 L HN 0.444 nan 8.230 nan 0.000 0.433 76 S N -1.258 114.333 115.700 -0.181 0.000 2.419 76 S HA -0.081 4.389 4.470 0.000 0.000 0.235 76 S C 1.089 175.637 174.600 -0.087 0.000 1.019 76 S CA 0.739 58.872 58.200 -0.112 0.000 0.982 76 S CB -0.708 62.440 63.200 -0.086 0.000 0.789 76 S HN 0.228 nan 8.310 nan 0.000 0.490 77 V N 1.488 121.349 119.914 -0.089 0.000 3.681 77 V HA 0.176 4.296 4.120 0.000 0.000 0.298 77 V C 1.066 177.125 176.094 -0.058 0.000 1.097 77 V CA -0.225 62.037 62.300 -0.064 0.000 1.125 77 V CB 0.700 32.488 31.823 -0.058 0.000 1.140 77 V HN 0.384 nan 8.190 nan 0.000 0.476 78 S N 0.373 116.048 115.700 -0.041 0.000 2.603 78 S HA 0.475 4.945 4.470 0.000 0.000 0.268 78 S C 1.184 175.765 174.600 -0.032 0.000 1.317 78 S CA 0.313 58.493 58.200 -0.033 0.000 1.012 78 S CB 0.830 64.016 63.200 -0.024 0.000 0.926 78 S HN 1.423 nan 8.310 nan 0.000 0.539 79 G N 1.857 110.642 108.800 -0.026 0.000 4.982 79 G HA2 -0.428 3.532 3.960 0.000 0.000 0.351 79 G HA3 -0.428 3.532 3.960 0.000 0.000 0.351 79 G C 1.153 176.037 174.900 -0.027 0.000 1.462 79 G CA 1.858 46.946 45.100 -0.020 0.000 1.248 79 G HN 1.684 nan 8.290 nan 0.000 0.842 80 V N -0.891 119.004 119.914 -0.031 0.000 2.461 80 V HA 0.070 4.190 4.120 0.000 0.000 0.210 80 V C 2.659 178.730 176.094 -0.039 0.000 0.934 80 V CA 3.290 65.567 62.300 -0.038 0.000 1.107 80 V CB -1.495 30.290 31.823 -0.064 0.000 0.916 80 V HN 2.967 nan 8.190 nan 0.000 0.512 81 G N -2.158 106.596 108.800 -0.077 0.000 2.699 81 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 81 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 81 G C -1.485 173.367 174.900 -0.080 0.000 1.301 81 G CA -0.130 44.924 45.100 -0.075 0.000 0.816 81 G HN 0.756 nan 8.290 nan 0.000 0.595 82 P HA -0.156 nan 4.420 nan 0.000 0.220 82 P C 2.036 179.396 177.300 0.101 0.000 1.144 82 P CA 1.589 64.665 63.100 -0.041 0.000 0.800 82 P CB -0.016 31.598 31.700 -0.144 0.000 0.772 83 R N -0.494 120.053 120.500 0.079 0.000 2.171 83 R HA -0.174 4.166 4.340 0.000 0.000 0.226 83 R C 1.977 178.332 176.300 0.092 0.000 1.113 83 R CA 1.446 57.600 56.100 0.089 0.000 0.887 83 R CB -2.019 28.314 30.300 0.056 0.000 0.830 83 R HN 0.164 nan 8.270 nan 0.000 0.432 84 L N 0.877 122.136 121.223 0.059 0.000 1.921 84 L HA -0.132 4.208 4.340 0.000 0.000 0.219 84 L C 2.817 179.750 176.870 0.106 0.000 1.081 84 L CA 2.114 56.989 54.840 0.059 0.000 0.771 84 L CB -1.402 40.672 42.059 0.025 0.000 0.888 84 L HN 0.452 nan 8.230 nan 0.000 0.433 85 A N -0.703 122.164 122.820 0.077 0.000 1.853 85 A HA -0.420 3.900 4.320 0.000 0.000 0.255 85 A C 2.319 180.164 177.584 0.435 0.000 2.273 85 A CA 3.159 55.293 52.037 0.161 0.000 0.797 85 A CB -0.980 17.941 19.000 -0.132 0.000 0.844 85 A HN 0.479 nan 8.150 nan 0.000 0.520 86 M N -1.294 118.598 119.600 0.486 0.000 2.200 86 M HA -0.075 4.405 4.480 0.000 0.000 0.261 86 M C 2.602 179.013 176.300 0.185 0.000 1.074 86 M CA 1.859 57.332 55.300 0.288 0.000 1.098 86 M CB -1.857 30.867 32.600 0.207 0.000 1.268 86 M HN 0.611 nan 8.290 nan 0.000 0.432 87 A N -0.141 122.762 122.820 0.139 0.000 1.923 87 A HA -0.323 3.997 4.320 0.000 0.000 0.222 87 A C 2.194 179.828 177.584 0.083 0.000 1.258 87 A CA 3.505 55.595 52.037 0.089 0.000 0.670 87 A CB -1.698 17.344 19.000 0.070 0.000 0.834 87 A HN 0.650 nan 8.150 nan 0.000 0.470 88 T N 0.521 115.134 114.554 0.098 0.000 2.544 88 T HA -0.214 4.137 4.350 0.000 0.000 0.264 88 T C 1.761 176.517 174.700 0.093 0.000 1.096 88 T CA 1.701 63.852 62.100 0.085 0.000 1.181 88 T CB -0.703 68.218 68.868 0.088 0.000 0.864 88 T HN 0.371 nan 8.240 nan 0.000 0.415 89 L N 0.909 122.210 121.223 0.131 0.000 2.450 89 L HA -0.047 4.293 4.340 0.000 0.000 0.224 89 L C 2.895 179.830 176.870 0.108 0.000 1.149 89 L CA 0.573 55.485 54.840 0.120 0.000 0.816 89 L CB -0.702 41.446 42.059 0.147 0.000 0.932 89 L HN 0.326 nan 8.230 nan 0.000 0.449 90 A N -0.480 122.396 122.820 0.093 0.000 1.897 90 A HA -0.013 4.307 4.320 0.000 0.000 0.215 90 A C 1.756 179.356 177.584 0.027 0.000 1.181 90 A CA 0.785 52.857 52.037 0.058 0.000 0.620 90 A CB -0.324 18.704 19.000 0.048 0.000 0.821 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 V N -0.294 119.628 119.914 0.013 0.000 4.875 91 V HA -0.026 4.094 4.120 0.000 0.000 0.260 91 V C 0.804 176.892 176.094 -0.010 0.000 1.090 91 V CA -0.323 61.945 62.300 -0.054 0.000 0.710 91 V CB -0.736 31.042 31.823 -0.075 0.000 1.136 91 V HN 0.620 nan 8.190 nan 0.000 0.336 92 H N 1.164 120.247 119.070 0.023 0.000 3.094 92 H HA -0.002 4.554 4.556 0.000 0.000 0.320 92 H C 0.363 175.704 175.328 0.020 0.000 1.000 92 H CA 0.079 56.138 56.048 0.019 0.000 1.413 92 H CB 0.033 29.803 29.762 0.013 0.000 1.405 92 H HN 0.751 nan 8.280 nan 0.000 0.586 93 D N 2.976 123.482 120.400 0.176 0.000 1.981 93 D HA -0.075 4.565 4.640 0.000 0.000 0.243 93 D C 1.008 177.342 176.300 0.056 0.000 1.233 93 D CA 0.232 54.287 54.000 0.092 0.000 0.945 93 D CB 0.017 40.859 40.800 0.070 0.000 1.370 93 D HN 0.521 nan 8.370 nan 0.000 0.533 94 A N -0.573 122.261 122.820 0.024 0.000 2.668 94 A HA 0.423 4.743 4.320 0.000 0.000 0.223 94 A C 1.902 179.484 177.584 -0.004 0.000 1.896 94 A CA 2.138 54.176 52.037 0.001 0.000 0.922 94 A CB -1.291 17.703 19.000 -0.011 0.000 1.713 94 A HN 1.540 nan 8.150 nan 0.000 0.750 95 A N -2.293 120.519 122.820 -0.013 0.000 5.081 95 A HA -0.219 4.102 4.320 0.000 0.000 0.368 95 A C 2.603 180.172 177.584 -0.025 0.000 1.534 95 A CA 4.314 56.338 52.037 -0.021 0.000 0.697 95 A CB -2.021 16.963 19.000 -0.027 0.000 1.537 95 A HN 2.643 nan 8.150 nan 0.000 0.423 96 A N -2.011 120.782 122.820 -0.044 0.000 1.925 96 A HA -0.288 4.033 4.320 0.000 0.000 0.244 96 A C 2.161 179.732 177.584 -0.020 0.000 1.963 96 A CA 3.579 55.579 52.037 -0.061 0.000 0.753 96 A CB -1.113 17.832 19.000 -0.092 0.000 0.842 96 A HN 1.806 nan 8.150 nan 0.000 0.530 97 L N -0.983 120.240 121.223 0.001 0.000 1.925 97 L HA -0.155 4.186 4.340 0.000 0.000 0.215 97 L C 2.590 179.457 176.870 -0.005 0.000 1.082 97 L CA 2.425 57.269 54.840 0.007 0.000 0.764 97 L CB -0.780 41.285 42.059 0.010 0.000 0.887 97 L HN 0.481 nan 8.230 nan 0.000 0.432 98 R N -0.905 119.589 120.500 -0.010 0.000 2.227 98 R HA -0.372 3.968 4.340 0.000 0.000 0.259 98 R C 2.133 178.425 176.300 -0.013 0.000 1.139 98 R CA 2.633 58.725 56.100 -0.013 0.000 0.969 98 R CB -1.306 28.985 30.300 -0.015 0.000 0.903 98 R HN 0.726 nan 8.270 nan 0.000 0.452 99 Q N 0.291 120.081 119.800 -0.016 0.000 1.806 99 Q HA -0.139 4.201 4.340 0.000 0.000 0.277 99 Q C 2.282 178.274 176.000 -0.012 0.000 0.993 99 Q CA 2.049 57.842 55.803 -0.017 0.000 0.888 99 Q CB -1.399 27.323 28.738 -0.026 0.000 0.941 99 Q HN 0.531 nan 8.270 nan 0.000 0.420 100 A N 0.376 123.190 122.820 -0.010 0.000 1.886 100 A HA -0.309 4.011 4.320 0.000 0.000 0.240 100 A C 2.361 179.943 177.584 -0.003 0.000 1.875 100 A CA 2.775 54.811 52.037 -0.003 0.000 0.760 100 A CB -1.295 17.709 19.000 0.007 0.000 0.849 100 A HN 0.943 nan 8.150 nan 0.000 0.505 101 L N -1.105 120.116 121.223 -0.004 0.000 1.987 101 L HA -0.274 4.066 4.340 0.000 0.000 0.230 101 L C 2.996 179.862 176.870 -0.006 0.000 1.089 101 L CA 2.865 57.702 54.840 -0.006 0.000 0.802 101 L CB -1.038 41.016 42.059 -0.008 0.000 0.905 101 L HN 0.593 nan 8.230 nan 0.000 0.441 102 A N 0.158 122.973 122.820 -0.008 0.000 1.877 102 A HA -0.354 3.966 4.320 0.000 0.000 0.218 102 A C 1.843 179.423 177.584 -0.006 0.000 1.301 102 A CA 2.500 54.533 52.037 -0.007 0.000 0.699 102 A CB -1.466 17.528 19.000 -0.009 0.000 0.844 102 A HN 0.706 nan 8.150 nan 0.000 0.464 103 D N 0.128 120.524 120.400 -0.007 0.000 2.390 103 D HA -0.068 4.572 4.640 0.000 0.000 0.235 103 D C 0.707 177.005 176.300 -0.003 0.000 1.040 103 D CA 1.295 55.292 54.000 -0.005 0.000 0.923 103 D CB -0.987 39.809 40.800 -0.006 0.000 0.886 103 D HN 0.924 nan 8.370 nan 0.000 0.532 104 S N 0.069 115.767 115.700 -0.003 0.000 3.378 104 S HA -0.329 4.141 4.470 0.000 0.000 0.365 104 S C 0.899 175.499 174.600 0.000 0.000 0.951 104 S CA 0.928 59.127 58.200 -0.002 0.000 1.274 104 S CB -2.039 61.160 63.200 -0.002 0.000 0.915 104 S HN 0.589 nan 8.310 nan 0.000 0.513 105 D N 0.884 121.285 120.400 0.002 0.000 2.108 105 D HA -0.204 4.436 4.640 0.000 0.000 0.190 105 D C 1.821 178.125 176.300 0.006 0.000 0.995 105 D CA 2.829 56.831 54.000 0.004 0.000 0.834 105 D CB -0.434 40.371 40.800 0.007 0.000 0.967 105 D HN 1.212 nan 8.370 nan 0.000 0.446 106 V N 0.380 120.299 119.914 0.008 0.000 0.473 106 V HA -0.435 3.685 4.120 0.000 0.000 0.092 106 V C 2.329 178.430 176.094 0.012 0.000 2.433 106 V CA 2.499 64.804 62.300 0.009 0.000 3.661 106 V CB -2.195 29.631 31.823 0.005 0.000 0.941 106 V HN 0.546 nan 8.190 nan 0.000 0.987 107 A N 0.871 123.698 122.820 0.012 0.000 1.862 107 A HA -0.321 3.999 4.320 0.000 0.000 0.214 107 A C 2.458 180.055 177.584 0.021 0.000 1.228 107 A CA 5.008 57.053 52.037 0.014 0.000 0.665 107 A CB -1.361 17.648 19.000 0.014 0.000 0.845 107 A HN 2.095 nan 8.150 nan 0.000 0.459 108 S N 0.223 115.940 115.700 0.028 0.000 2.425 108 S HA -0.336 4.134 4.470 0.000 0.000 0.256 108 S C 1.811 176.438 174.600 0.044 0.000 1.101 108 S CA 2.179 60.405 58.200 0.044 0.000 1.188 108 S CB -1.404 61.826 63.200 0.051 0.000 1.085 108 S HN 0.505 nan 8.310 nan 0.000 0.439 109 L N 1.320 122.565 121.223 0.035 0.000 2.035 109 L HA -0.245 4.095 4.340 0.000 0.000 0.243 109 L C 3.038 179.923 176.870 0.025 0.000 1.100 109 L CA 2.529 57.388 54.840 0.031 0.000 0.835 109 L CB -1.692 40.379 42.059 0.020 0.000 0.927 109 L HN 0.699 nan 8.230 nan 0.000 0.442 110 T N -0.469 114.096 114.554 0.017 0.000 2.984 110 T HA -0.302 4.048 4.350 0.000 0.000 0.268 110 T C 1.935 176.643 174.700 0.012 0.000 1.163 110 T CA 1.994 64.102 62.100 0.013 0.000 1.103 110 T CB -0.376 68.498 68.868 0.010 0.000 0.798 110 T HN 0.502 nan 8.240 nan 0.000 0.586 111 R N 0.859 121.369 120.500 0.016 0.000 2.112 111 R HA 0.030 4.370 4.340 0.000 0.000 0.242 111 R C 2.061 178.362 176.300 0.002 0.000 1.137 111 R CA 2.089 58.196 56.100 0.011 0.000 0.944 111 R CB -2.070 28.241 30.300 0.017 0.000 0.857 111 R HN 1.045 nan 8.270 nan 0.000 0.435 112 V N -1.389 118.527 119.914 0.003 0.000 3.625 112 V HA 0.354 4.474 4.120 0.000 0.000 0.302 112 V C -2.068 174.028 176.094 0.005 0.000 1.112 112 V CA -1.090 61.210 62.300 0.001 0.000 1.173 112 V CB 0.768 32.597 31.823 0.010 0.000 1.096 112 V HN 0.568 nan 8.190 nan 0.000 0.486 113 P HA 0.464 nan 4.420 nan 0.000 0.304 113 P C 0.797 178.104 177.300 0.011 0.000 1.310 113 P CA 0.521 63.626 63.100 0.007 0.000 0.796 113 P CB 1.258 32.962 31.700 0.006 0.000 1.297 114 G N -0.807 108.000 108.800 0.011 0.000 2.262 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.269 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.269 114 G C 0.213 175.119 174.900 0.010 0.000 0.984 114 G CA 0.291 45.398 45.100 0.012 0.000 0.649 114 G HN 0.524 nan 8.290 nan 0.000 0.548 115 I N 1.490 122.066 120.570 0.010 0.000 2.362 115 I HA 0.525 4.696 4.170 0.000 0.000 0.289 115 I C 0.966 177.087 176.117 0.007 0.000 0.994 115 I CA 0.135 61.440 61.300 0.009 0.000 1.158 115 I CB 1.227 39.234 38.000 0.011 0.000 1.315 115 I HN 0.126 nan 8.210 nan 0.000 0.451 116 G N 3.978 112.781 108.800 0.005 0.000 2.667 116 G HA2 0.564 4.524 3.960 0.000 0.000 0.310 116 G HA3 0.564 4.524 3.960 0.000 0.000 0.310 116 G C 0.794 175.696 174.900 0.004 0.000 1.259 116 G CA 0.052 45.154 45.100 0.004 0.000 1.019 116 G HN 0.661 nan 8.290 nan 0.000 0.496 117 R N -0.241 120.261 120.500 0.003 0.000 2.256 117 R HA -0.151 4.189 4.340 0.000 0.000 0.216 117 R C 2.395 178.695 176.300 0.001 0.000 1.080 117 R CA 2.567 58.668 56.100 0.003 0.000 0.848 117 R CB -1.641 28.661 30.300 0.002 0.000 0.794 117 R HN 0.651 nan 8.270 nan 0.000 0.438 118 R N -0.024 120.476 120.500 0.000 0.000 2.224 118 R HA -0.178 4.162 4.340 0.000 0.000 0.255 118 R C 2.590 178.888 176.300 -0.002 0.000 1.130 118 R CA 2.942 59.041 56.100 -0.001 0.000 0.957 118 R CB -1.535 28.764 30.300 -0.002 0.000 0.907 118 R HN 0.702 nan 8.270 nan 0.000 0.446 119 G N -1.051 107.748 108.800 -0.002 0.000 2.545 119 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 119 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 119 G C 1.558 176.455 174.900 -0.003 0.000 1.218 119 G CA 1.614 46.712 45.100 -0.003 0.000 0.787 119 G HN 0.590 nan 8.290 nan 0.000 0.571 120 A N 0.815 123.635 122.820 0.000 0.000 1.881 120 A HA -0.221 4.099 4.320 0.000 0.000 0.219 120 A C 2.108 179.691 177.584 -0.001 0.000 1.215 120 A CA 2.507 54.545 52.037 0.002 0.000 0.648 120 A CB -0.820 18.183 19.000 0.005 0.000 0.832 120 A HN 0.494 nan 8.150 nan 0.000 0.455 121 E N -1.024 119.176 120.200 -0.001 0.000 2.037 121 E HA -0.260 4.090 4.350 0.000 0.000 0.214 121 E C 2.291 178.887 176.600 -0.006 0.000 1.041 121 E CA 1.773 58.172 56.400 -0.003 0.000 0.872 121 E CB -0.238 29.461 29.700 -0.003 0.000 0.785 121 E HN 0.502 nan 8.360 nan 0.000 0.476 122 R N 0.127 120.623 120.500 -0.007 0.000 2.190 122 R HA -0.252 4.088 4.340 0.000 0.000 0.255 122 R C 2.356 178.648 176.300 -0.014 0.000 1.143 122 R CA 1.918 58.011 56.100 -0.011 0.000 0.965 122 R CB -0.626 29.666 30.300 -0.012 0.000 0.889 122 R HN 0.294 nan 8.270 nan 0.000 0.448 123 I N 0.393 120.956 120.570 -0.013 0.000 2.069 123 I HA -0.281 3.889 4.170 0.000 0.000 0.237 123 I C 2.536 178.644 176.117 -0.015 0.000 1.053 123 I CA 1.623 62.913 61.300 -0.016 0.000 1.311 123 I CB -1.413 36.580 38.000 -0.012 0.000 1.030 123 I HN 0.037 nan 8.210 nan 0.000 0.398 124 V N 1.775 121.683 119.914 -0.010 0.000 2.231 124 V HA -0.315 3.805 4.120 0.000 0.000 0.250 124 V C 2.718 178.806 176.094 -0.010 0.000 1.058 124 V CA 2.296 64.591 62.300 -0.008 0.000 1.022 124 V CB -1.281 30.540 31.823 -0.005 0.000 0.640 124 V HN 0.520 nan 8.190 nan 0.000 0.445 125 L N -0.247 120.971 121.223 -0.009 0.000 2.129 125 L HA -0.149 4.191 4.340 0.000 0.000 0.212 125 L C 1.964 178.827 176.870 -0.011 0.000 1.087 125 L CA 2.032 56.866 54.840 -0.009 0.000 0.757 125 L CB -0.364 41.690 42.059 -0.008 0.000 0.896 125 L HN 0.296 nan 8.230 nan 0.000 0.434 126 E N -0.325 119.866 120.200 -0.015 0.000 2.405 126 E HA 0.198 4.549 4.350 0.000 0.000 0.214 126 E C 0.576 177.164 176.600 -0.021 0.000 1.101 126 E CA 0.097 56.486 56.400 -0.018 0.000 1.254 126 E CB 0.467 30.154 29.700 -0.022 0.000 1.240 126 E HN 0.620 nan 8.360 nan 0.000 0.439 127 L N -2.011 119.201 121.223 -0.018 0.000 2.304 127 L HA 0.151 4.491 4.340 0.000 0.000 0.247 127 L C 1.967 178.828 176.870 -0.015 0.000 1.110 127 L CA 0.677 55.506 54.840 -0.019 0.000 1.249 127 L CB -0.478 41.568 42.059 -0.022 0.000 2.495 127 L HN 0.074 nan 8.230 nan 0.000 0.543 128 A N 1.089 123.902 122.820 -0.012 0.000 1.944 128 A HA -0.395 3.925 4.320 0.000 0.000 0.222 128 A C 1.613 179.191 177.584 -0.009 0.000 1.237 128 A CA 2.891 54.922 52.037 -0.010 0.000 0.668 128 A CB -0.907 18.088 19.000 -0.008 0.000 0.830 128 A HN 0.632 nan 8.150 nan 0.000 0.471 129 D N -0.100 120.294 120.400 -0.009 0.000 2.120 129 D HA -0.152 4.488 4.640 0.000 0.000 0.216 129 D C 1.553 177.848 176.300 -0.008 0.000 0.999 129 D CA 2.012 56.008 54.000 -0.007 0.000 0.903 129 D CB -0.295 40.501 40.800 -0.007 0.000 1.104 129 D HN 0.694 nan 8.370 nan 0.000 0.466 130 K N -0.558 119.836 120.400 -0.009 0.000 3.065 130 K HA 0.385 4.705 4.320 0.000 0.000 0.355 130 K C -0.102 176.491 176.600 -0.012 0.000 1.026 130 K CA -0.453 55.828 56.287 -0.009 0.000 1.177 130 K CB -0.199 32.295 32.500 -0.011 0.000 1.076 130 K HN 0.205 nan 8.250 nan 0.000 0.456 131 V N -1.954 117.952 119.914 -0.015 0.000 3.292 131 V HA -0.070 4.050 4.120 0.000 0.000 0.474 131 V C 0.578 176.665 176.094 -0.013 0.000 0.682 131 V CA 0.234 62.523 62.300 -0.018 0.000 2.016 131 V CB -1.061 30.750 31.823 -0.019 0.000 2.472 131 V HN 1.232 nan 8.190 nan 0.000 0.499 132 G N 2.701 111.492 108.800 -0.016 0.000 2.714 132 G HA2 0.392 4.352 3.960 0.000 0.000 0.278 132 G HA3 0.392 4.352 3.960 0.000 0.000 0.278 132 G C -1.951 172.946 174.900 -0.006 0.000 1.288 132 G CA 0.243 45.337 45.100 -0.009 0.000 1.027 132 G HN 0.879 nan 8.290 nan 0.000 0.607 148 N N 0.337 119.037 118.700 0.001 0.000 2.171 148 N HA 0.004 4.744 4.740 0.000 0.000 0.184 148 N C 2.703 178.214 175.510 0.002 0.000 1.021 148 N CA 1.361 54.412 53.050 0.000 0.000 0.854 148 N CB 0.092 38.579 38.487 0.000 0.000 0.994 148 N HN 0.403 nan 8.380 nan 0.000 0.426 149 A N 0.721 123.542 122.820 0.002 0.000 1.909 149 A HA -0.248 4.072 4.320 0.000 0.000 0.221 149 A C 2.284 179.871 177.584 0.004 0.000 1.223 149 A CA 1.978 54.017 52.037 0.004 0.000 0.658 149 A CB -1.316 17.687 19.000 0.004 0.000 0.831 149 A HN 0.212 nan 8.150 nan 0.000 0.462 150 V N -0.245 119.672 119.914 0.004 0.000 2.277 150 V HA -0.357 3.763 4.120 0.000 0.000 0.253 150 V C 2.668 178.765 176.094 0.004 0.000 1.067 150 V CA 2.647 64.949 62.300 0.004 0.000 1.047 150 V CB -0.772 31.053 31.823 0.003 0.000 0.649 150 V HN 0.662 nan 8.190 nan 0.000 0.447 151 R N -0.410 120.091 120.500 0.002 0.000 2.152 151 R HA -0.099 4.241 4.340 0.000 0.000 0.232 151 R C 2.137 178.440 176.300 0.004 0.000 1.117 151 R CA 1.238 57.339 56.100 0.002 0.000 0.981 151 R CB -0.494 29.806 30.300 -0.001 0.000 0.870 151 R HN 0.620 nan 8.270 nan 0.000 0.451 152 G N -0.098 108.706 108.800 0.006 0.000 2.733 152 G HA2 -0.240 3.720 3.960 0.000 0.000 0.213 152 G HA3 -0.240 3.720 3.960 0.000 0.000 0.213 152 G C 1.242 176.148 174.900 0.011 0.000 1.351 152 G CA 0.888 45.993 45.100 0.008 0.000 0.853 152 G HN 0.393 nan 8.290 nan 0.000 0.590 153 S N 0.438 116.145 115.700 0.012 0.000 2.425 153 S HA -0.296 4.174 4.470 0.000 0.000 0.256 153 S C 2.270 176.881 174.600 0.018 0.000 1.101 153 S CA 1.956 60.165 58.200 0.014 0.000 1.188 153 S CB -1.173 62.035 63.200 0.013 0.000 1.085 153 S HN 0.207 nan 8.310 nan 0.000 0.439 154 V N 1.834 121.758 119.914 0.017 0.000 2.227 154 V HA -0.264 3.856 4.120 0.000 0.000 0.249 154 V C 2.427 178.538 176.094 0.029 0.000 1.046 154 V CA 2.207 64.520 62.300 0.021 0.000 1.015 154 V CB -1.144 30.687 31.823 0.013 0.000 0.648 154 V HN 0.439 nan 8.190 nan 0.000 0.460 155 V N -0.212 119.716 119.914 0.022 0.000 2.233 155 V HA -0.396 3.724 4.120 0.000 0.000 0.256 155 V C 2.677 178.795 176.094 0.040 0.000 1.069 155 V CA 2.663 64.980 62.300 0.028 0.000 1.054 155 V CB -0.742 31.092 31.823 0.018 0.000 0.664 155 V HN 0.735 nan 8.190 nan 0.000 0.453 156 E N 0.031 120.250 120.200 0.031 0.000 2.068 156 E HA -0.288 4.062 4.350 0.000 0.000 0.207 156 E C 2.192 178.816 176.600 0.041 0.000 1.032 156 E CA 2.252 58.671 56.400 0.031 0.000 0.839 156 E CB -0.947 28.767 29.700 0.023 0.000 0.758 156 E HN 0.576 nan 8.360 nan 0.000 0.457 157 A N 1.363 124.208 122.820 0.041 0.000 1.873 157 A HA -0.269 4.051 4.320 0.000 0.000 0.219 157 A C 2.282 179.913 177.584 0.078 0.000 1.269 157 A CA 2.469 54.535 52.037 0.048 0.000 0.671 157 A CB -1.165 17.863 19.000 0.047 0.000 0.842 157 A HN 0.367 nan 8.150 nan 0.000 0.460 158 L N -0.366 120.929 121.223 0.119 0.000 2.034 158 L HA -0.232 4.108 4.340 0.000 0.000 0.217 158 L C 2.754 179.740 176.870 0.193 0.000 1.077 158 L CA 2.159 57.142 54.840 0.238 0.000 0.769 158 L CB -1.714 40.468 42.059 0.204 0.000 0.890 158 L HN 0.321 nan 8.230 nan 0.000 0.435 159 V N -0.203 119.781 119.914 0.117 0.000 2.287 159 V HA -0.217 3.904 4.120 0.000 0.000 0.248 159 V C 2.668 178.788 176.094 0.042 0.000 1.053 159 V CA 1.730 64.079 62.300 0.081 0.000 1.027 159 V CB -1.623 30.232 31.823 0.052 0.000 0.646 159 V HN 0.545 nan 8.190 nan 0.000 0.447 160 G N 1.018 109.837 108.800 0.032 0.000 2.586 160 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 160 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 160 G C 1.377 176.266 174.900 -0.019 0.000 1.216 160 G CA 1.186 46.291 45.100 0.008 0.000 0.786 160 G HN 0.487 nan 8.290 nan 0.000 0.583 161 L N 0.989 122.195 121.223 -0.028 0.000 2.651 161 L HA 0.091 4.431 4.340 0.000 0.000 0.236 161 L C 2.145 178.900 176.870 -0.192 0.000 1.173 161 L CA 0.962 55.738 54.840 -0.107 0.000 0.843 161 L CB -1.077 40.908 42.059 -0.123 0.000 0.964 161 L HN 0.576 nan 8.230 nan 0.000 0.454 162 G N -1.199 107.532 108.800 -0.116 0.000 2.176 162 G HA2 -0.258 3.702 3.960 0.000 0.000 0.232 162 G HA3 -0.258 3.702 3.960 0.000 0.000 0.232 162 G C 0.103 174.943 174.900 -0.100 0.000 0.986 162 G CA -0.506 44.522 45.100 -0.121 0.000 0.643 162 G HN 0.146 nan 8.290 nan 0.000 0.522 163 F N 1.493 121.442 119.950 -0.002 0.000 2.435 163 F HA 0.656 5.183 4.527 0.000 0.000 0.316 163 F C 1.074 176.873 175.800 -0.002 0.000 1.220 163 F CA -0.105 57.894 58.000 -0.002 0.000 1.241 163 F CB 0.866 39.865 39.000 -0.002 0.000 1.234 163 F HN 0.323 nan 8.300 nan 0.000 0.569 164 A N 1.190 124.170 122.820 0.267 0.000 2.310 164 A HA 0.719 5.039 4.320 0.000 0.000 0.299 164 A C -0.050 177.588 177.584 0.089 0.000 1.147 164 A CA -0.159 51.954 52.037 0.127 0.000 0.818 164 A CB 0.193 19.248 19.000 0.092 0.000 1.096 164 A HN 0.949 nan 8.150 nan 0.000 0.495 165 A N 1.613 124.468 122.820 0.058 0.000 2.256 165 A HA 0.491 4.811 4.320 0.000 0.000 0.276 165 A C 0.834 178.427 177.584 0.015 0.000 1.259 165 A CA 0.246 52.303 52.037 0.033 0.000 0.813 165 A CB -0.292 18.724 19.000 0.026 0.000 1.200 165 A HN 1.387 nan 8.150 nan 0.000 0.506 166 K N -1.622 118.779 120.400 0.002 0.000 3.003 166 K HA -0.299 4.021 4.320 0.000 0.000 0.257 166 K C 0.239 176.831 176.600 -0.013 0.000 0.958 166 K CA 1.341 57.625 56.287 -0.005 0.000 0.707 166 K CB -1.332 31.169 32.500 0.001 0.000 1.279 166 K HN 0.866 nan 8.250 nan 0.000 0.479 167 Q N -2.234 117.549 119.800 -0.028 0.000 1.654 167 Q HA 0.181 4.521 4.340 0.000 0.000 0.164 167 Q C 1.251 177.182 176.000 -0.114 0.000 0.649 167 Q CA 0.810 56.578 55.803 -0.059 0.000 0.708 167 Q CB -0.414 28.309 28.738 -0.025 0.000 1.177 167 Q HN 0.190 nan 8.270 nan 0.000 0.367 168 A N 1.901 124.682 122.820 -0.066 0.000 1.826 168 A HA -0.086 4.234 4.320 0.000 0.000 0.214 168 A C 1.776 179.314 177.584 -0.075 0.000 1.212 168 A CA 1.640 53.631 52.037 -0.077 0.000 0.605 168 A CB -0.827 18.180 19.000 0.012 0.000 0.861 168 A HN 0.566 nan 8.150 nan 0.000 0.447 169 E N 0.803 120.980 120.200 -0.038 0.000 2.108 169 E HA -0.256 4.094 4.350 0.000 0.000 0.203 169 E C 0.389 176.961 176.600 -0.045 0.000 1.022 169 E CA 1.410 57.791 56.400 -0.032 0.000 0.823 169 E CB -0.627 29.061 29.700 -0.019 0.000 0.744 169 E HN 0.704 nan 8.360 nan 0.000 0.456 170 E N 0.576 120.744 120.200 -0.053 0.000 2.053 170 E HA 0.218 4.568 4.350 0.000 0.000 0.297 170 E C -0.070 176.480 176.600 -0.083 0.000 1.173 170 E CA 0.251 56.617 56.400 -0.057 0.000 1.219 170 E CB 0.340 30.009 29.700 -0.052 0.000 1.103 170 E HN 0.442 nan 8.360 nan 0.000 0.476 171 A N 1.111 123.885 122.820 -0.077 0.000 3.521 171 A HA -0.125 4.195 4.320 0.000 0.000 0.195 171 A C 1.761 179.304 177.584 -0.068 0.000 1.335 171 A CA 0.208 52.189 52.037 -0.094 0.000 1.205 171 A CB -0.518 18.387 19.000 -0.159 0.000 0.861 171 A HN 0.411 nan 8.150 nan 0.000 0.397 172 T N 1.092 115.610 114.554 -0.060 0.000 2.588 172 T HA -0.134 4.216 4.350 0.000 0.000 0.261 172 T C 1.448 176.131 174.700 -0.029 0.000 1.069 172 T CA 1.643 63.720 62.100 -0.037 0.000 1.172 172 T CB -0.614 68.238 68.868 -0.027 0.000 0.863 172 T HN 0.464 nan 8.240 nan 0.000 0.408 173 D N 0.948 121.332 120.400 -0.027 0.000 2.177 173 D HA -0.218 4.422 4.640 0.000 0.000 0.189 173 D C 2.194 178.481 176.300 -0.022 0.000 1.002 173 D CA 1.766 55.753 54.000 -0.021 0.000 0.845 173 D CB -0.744 40.043 40.800 -0.021 0.000 0.960 173 D HN 0.497 nan 8.370 nan 0.000 0.447 174 Q N 0.392 120.175 119.800 -0.028 0.000 2.274 174 Q HA -0.249 4.091 4.340 0.000 0.000 0.217 174 Q C 2.028 178.015 176.000 -0.022 0.000 1.008 174 Q CA 2.269 58.056 55.803 -0.027 0.000 0.925 174 Q CB -0.015 28.702 28.738 -0.035 0.000 0.957 174 Q HN 0.201 nan 8.270 nan 0.000 0.416 175 V N 0.227 120.128 119.914 -0.023 0.000 2.232 175 V HA -0.249 3.871 4.120 0.000 0.000 0.239 175 V C 2.203 178.289 176.094 -0.013 0.000 1.040 175 V CA 1.529 63.819 62.300 -0.017 0.000 0.996 175 V CB -1.082 30.731 31.823 -0.017 0.000 0.638 175 V HN 0.563 nan 8.190 nan 0.000 0.453 176 L N 1.166 122.383 121.223 -0.011 0.000 2.085 176 L HA -0.238 4.102 4.340 0.000 0.000 0.218 176 L C 1.057 177.922 176.870 -0.008 0.000 1.080 176 L CA 2.077 56.912 54.840 -0.008 0.000 0.776 176 L CB -1.140 40.914 42.059 -0.008 0.000 0.891 176 L HN 0.407 nan 8.230 nan 0.000 0.437 177 D N 0.381 120.775 120.400 -0.010 0.000 2.885 177 D HA 0.369 5.009 4.640 0.000 0.000 0.234 177 D C 1.195 177.489 176.300 -0.010 0.000 1.129 177 D CA 0.919 54.913 54.000 -0.010 0.000 0.991 177 D CB -0.183 40.611 40.800 -0.011 0.000 1.137 177 D HN 0.582 nan 8.370 nan 0.000 0.459 178 G N -0.025 108.770 108.800 -0.008 0.000 4.378 178 G HA2 -0.112 3.848 3.960 0.000 0.000 0.191 178 G HA3 -0.112 3.848 3.960 0.000 0.000 0.191 178 G C 0.502 175.398 174.900 -0.006 0.000 0.748 178 G CA -0.505 44.591 45.100 -0.008 0.000 0.826 178 G HN 0.266 nan 8.290 nan 0.000 0.464 188 T N 0.995 115.553 114.554 0.005 0.000 3.022 188 T HA -0.295 4.055 4.350 0.000 0.000 0.252 188 T C 1.614 176.319 174.700 0.009 0.000 1.020 188 T CA 3.526 65.630 62.100 0.007 0.000 1.177 188 T CB -0.243 68.630 68.868 0.008 0.000 0.801 188 T HN 1.288 nan 8.240 nan 0.000 0.515 189 S N -0.277 115.428 115.700 0.008 0.000 2.599 189 S HA 0.083 4.553 4.470 0.000 0.000 0.236 189 S C 2.195 176.800 174.600 0.009 0.000 1.077 189 S CA 0.635 58.841 58.200 0.009 0.000 0.906 189 S CB -0.134 63.071 63.200 0.009 0.000 0.804 189 S HN 0.702 nan 8.310 nan 0.000 0.497 190 S N 3.157 118.861 115.700 0.006 0.000 2.441 190 S HA -0.093 4.377 4.470 0.000 0.000 0.242 190 S C 1.730 176.333 174.600 0.005 0.000 1.018 190 S CA 0.870 59.073 58.200 0.005 0.000 0.988 190 S CB -0.767 62.435 63.200 0.003 0.000 0.778 190 S HN 0.621 nan 8.310 nan 0.000 0.498 191 A N 3.121 125.944 122.820 0.005 0.000 2.243 191 A HA 0.230 4.550 4.320 0.000 0.000 0.195 191 A C 1.949 179.537 177.584 0.008 0.000 1.405 191 A CA 0.979 53.019 52.037 0.004 0.000 0.651 191 A CB -1.432 17.571 19.000 0.004 0.000 1.010 191 A HN 0.504 nan 8.150 nan 0.000 0.506 192 L N 0.296 121.527 121.223 0.013 0.000 2.403 192 L HA -0.368 3.972 4.340 0.000 0.000 0.237 192 L C 2.473 179.358 176.870 0.025 0.000 1.138 192 L CA 3.027 57.880 54.840 0.023 0.000 0.841 192 L CB -1.285 40.790 42.059 0.027 0.000 0.979 192 L HN 0.642 nan 8.230 nan 0.000 0.435 193 R N -1.080 119.432 120.500 0.020 0.000 2.261 193 R HA -0.137 4.203 4.340 0.000 0.000 0.236 193 R C 1.862 178.171 176.300 0.016 0.000 1.141 193 R CA 1.100 57.212 56.100 0.020 0.000 1.001 193 R CB -0.635 29.673 30.300 0.014 0.000 0.866 193 R HN 0.637 nan 8.270 nan 0.000 0.468 194 A N 1.697 124.523 122.820 0.010 0.000 1.864 194 A HA 0.184 4.504 4.320 0.000 0.000 0.213 194 A C 2.452 180.034 177.584 -0.003 0.000 1.266 194 A CA 0.781 52.819 52.037 0.002 0.000 0.612 194 A CB -0.903 18.095 19.000 -0.002 0.000 0.940 194 A HN 0.265 nan 8.150 nan 0.000 0.463 195 A N 0.330 123.145 122.820 -0.009 0.000 1.882 195 A HA -0.257 4.063 4.320 0.000 0.000 0.220 195 A C 2.170 179.736 177.584 -0.030 0.000 1.253 195 A CA 2.211 54.230 52.037 -0.031 0.000 0.664 195 A CB -1.288 17.693 19.000 -0.033 0.000 0.838 195 A HN 0.592 nan 8.150 nan 0.000 0.460 196 L N -0.489 120.748 121.223 0.023 0.000 2.042 196 L HA -0.201 4.139 4.340 0.000 0.000 0.210 196 L C 2.792 179.687 176.870 0.043 0.000 1.076 196 L CA 1.687 56.572 54.840 0.076 0.000 0.749 196 L CB -0.869 41.270 42.059 0.133 0.000 0.893 196 L HN 0.525 nan 8.230 nan 0.000 0.432 197 S N 0.136 115.851 115.700 0.026 0.000 2.402 197 S HA -0.217 4.253 4.470 0.000 0.000 0.233 197 S C 1.865 176.466 174.600 0.003 0.000 1.030 197 S CA 1.458 59.668 58.200 0.016 0.000 1.003 197 S CB -0.202 63.003 63.200 0.009 0.000 0.813 197 S HN 0.402 nan 8.310 nan 0.000 0.477 198 L N 0.418 121.632 121.223 -0.015 0.000 1.995 198 L HA 0.095 4.435 4.340 0.000 0.000 0.206 198 L C 1.971 178.816 176.870 -0.040 0.000 1.098 198 L CA 1.334 56.154 54.840 -0.032 0.000 0.762 198 L CB -0.546 41.482 42.059 -0.051 0.000 0.900 198 L HN 0.297 nan 8.230 nan 0.000 0.441 199 L N 0.952 122.122 121.223 -0.088 0.000 2.502 199 L HA -0.247 4.094 4.340 0.000 0.000 0.224 199 L C 2.147 179.021 176.870 0.007 0.000 1.131 199 L CA 1.415 56.185 54.840 -0.116 0.000 0.789 199 L CB -1.341 40.531 42.059 -0.312 0.000 0.907 199 L HN 0.492 nan 8.230 nan 0.000 0.445 200 G N -1.223 107.594 108.800 0.028 0.000 2.848 200 G HA2 -0.136 3.825 3.960 0.000 0.000 0.208 200 G HA3 -0.136 3.825 3.960 0.000 0.000 0.208 200 G C 1.305 176.221 174.900 0.026 0.000 1.152 200 G CA 0.449 45.577 45.100 0.047 0.000 0.789 200 G HN 0.426 nan 8.290 nan 0.000 0.531 201 K N -0.257 120.148 120.400 0.008 0.000 2.227 201 K HA -0.314 4.006 4.320 0.000 0.000 0.199 201 K C 0.213 176.818 176.600 0.008 0.000 0.720 201 K CA 2.331 58.619 56.287 0.002 0.000 1.122 201 K CB -1.312 31.187 32.500 -0.001 0.000 0.940 201 K HN 0.274 nan 8.250 nan 0.000 0.659 202 T N 2.833 117.395 114.554 0.013 0.000 2.811 202 T HA 0.267 4.617 4.350 0.000 0.000 0.309 202 T C -0.395 174.315 174.700 0.017 0.000 1.005 202 T CA -0.618 61.489 62.100 0.013 0.000 0.955 202 T CB 1.032 69.907 68.868 0.012 0.000 0.970 202 T HN 0.389 nan 8.240 nan 0.000 0.496 203 R N 0.000 120.508 120.500 0.014 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.109 56.100 0.015 0.000 0.921 203 R CB 0.000 30.307 30.300 0.012 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535