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_F 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 0.814 121.482 120.570 0.164 0.000 2.530 2 I HA 0.303 4.473 4.170 0.000 0.000 0.297 2 I C -0.258 176.108 176.117 0.416 0.000 1.011 2 I CA -0.285 61.106 61.300 0.152 0.000 1.107 2 I CB 2.136 40.165 38.000 0.048 0.000 1.285 2 I HN 0.090 nan 8.210 nan 0.000 0.436 3 F N 2.487 122.430 119.950 -0.011 0.000 2.880 3 F HA 0.223 4.750 4.527 0.000 0.000 0.346 3 F C 0.545 176.349 175.800 0.007 0.000 1.054 3 F CA -0.208 57.804 58.000 0.019 0.000 1.151 3 F CB 0.623 39.638 39.000 0.024 0.000 1.066 3 F HN 0.420 nan 8.300 nan 0.000 0.566 4 S N -0.453 115.322 115.700 0.126 0.000 2.547 4 S HA 0.723 5.193 4.470 0.000 0.000 0.270 4 S C -1.581 172.996 174.600 -0.037 0.000 1.150 4 S CA -0.482 57.741 58.200 0.040 0.000 0.850 4 S CB 1.915 65.151 63.200 0.061 0.000 1.118 4 S HN -0.241 nan 8.310 nan 0.000 0.461 5 V N 3.121 123.004 119.914 -0.051 0.000 2.454 5 V HA 0.458 4.578 4.120 0.000 0.000 0.267 5 V C 0.069 176.149 176.094 -0.024 0.000 0.993 5 V CA -0.560 61.693 62.300 -0.079 0.000 0.836 5 V CB 0.846 32.589 31.823 -0.133 0.000 1.055 5 V HN 0.922 nan 8.190 nan 0.000 0.452 6 R N 2.614 123.110 120.500 -0.007 0.000 2.298 6 R HA 0.674 5.014 4.340 0.000 0.000 0.310 6 R C 0.352 176.663 176.300 0.019 0.000 1.068 6 R CA 0.703 56.808 56.100 0.008 0.000 0.957 6 R CB 1.171 31.477 30.300 0.011 0.000 1.003 6 R HN 0.732 nan 8.270 nan 0.000 0.454 7 G N 2.548 111.361 108.800 0.021 0.000 2.604 7 G HA2 0.079 4.039 3.960 0.000 0.000 0.242 7 G HA3 0.079 4.039 3.960 0.000 0.000 0.242 7 G C -1.623 173.290 174.900 0.022 0.000 1.208 7 G CA -0.598 44.520 45.100 0.030 0.000 0.912 7 G HN 0.580 nan 8.290 nan 0.000 0.502 8 E N 0.055 120.269 120.200 0.023 0.000 2.145 8 E HA 0.525 4.875 4.350 0.000 0.000 0.270 8 E C -0.841 175.766 176.600 0.012 0.000 0.906 8 E CA -0.591 55.818 56.400 0.014 0.000 0.761 8 E CB 1.840 31.547 29.700 0.011 0.000 1.116 8 E HN 0.202 nan 8.360 nan 0.000 0.408 9 V N 7.164 127.082 119.914 0.007 0.000 2.415 9 V HA 0.023 4.143 4.120 0.000 0.000 0.267 9 V C 1.080 177.175 176.094 0.002 0.000 1.042 9 V CA 0.222 62.524 62.300 0.004 0.000 1.000 9 V CB 0.268 32.091 31.823 0.001 0.000 1.015 9 V HN 0.786 nan 8.190 nan 0.000 0.478 10 L N 2.551 123.774 121.223 0.000 0.000 2.129 10 L HA 0.328 4.668 4.340 0.000 0.000 0.200 10 L C 1.206 178.075 176.870 -0.003 0.000 1.159 10 L CA 0.494 55.332 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 0.475 nan 8.230 nan 0.000 0.463 11 E N 0.464 120.663 120.200 -0.002 0.000 2.248 11 E HA 0.365 4.715 4.350 0.000 0.000 0.272 11 E C -1.303 175.299 176.600 0.004 0.000 1.008 11 E CA -0.285 56.116 56.400 0.002 0.000 0.856 11 E CB 2.383 32.086 29.700 0.006 0.000 1.120 11 E HN -0.094 nan 8.360 nan 0.000 0.397 12 V N 2.979 122.895 119.914 0.004 0.000 2.467 12 V HA 0.245 4.365 4.120 0.000 0.000 0.260 12 V C 0.542 176.639 176.094 0.005 0.000 0.963 12 V CA -0.433 61.869 62.300 0.003 0.000 0.856 12 V CB 0.571 32.393 31.823 -0.002 0.000 1.087 12 V HN 0.775 nan 8.190 nan 0.000 0.467 13 A N 3.011 125.842 122.820 0.018 0.000 2.238 13 A HA 0.460 4.780 4.320 0.000 0.000 0.276 13 A C 1.238 178.819 177.584 -0.006 0.000 1.464 13 A CA 0.623 52.665 52.037 0.007 0.000 0.835 13 A CB 0.084 19.099 19.000 0.024 0.000 1.277 13 A HN 0.576 nan 8.150 nan 0.000 0.534 14 L N -0.543 120.665 121.223 -0.025 0.000 2.056 14 L HA 0.068 4.408 4.340 0.000 0.000 0.202 14 L C 2.120 178.977 176.870 -0.021 0.000 1.086 14 L CA 1.889 56.713 54.840 -0.027 0.000 0.758 14 L CB -1.182 40.854 42.059 -0.039 0.000 0.912 14 L HN 0.790 nan 8.230 nan 0.000 0.446 15 D N -1.303 119.079 120.400 -0.030 0.000 2.178 15 D HA -0.090 4.550 4.640 0.000 0.000 0.217 15 D C 0.841 177.182 176.300 0.068 0.000 0.992 15 D CA 0.476 54.475 54.000 -0.002 0.000 0.895 15 D CB -1.100 39.687 40.800 -0.023 0.000 1.031 15 D HN 0.328 nan 8.370 nan 0.000 0.453 16 H N 0.764 119.793 119.070 -0.068 0.000 2.998 16 H HA 0.350 4.906 4.556 0.000 0.000 0.353 16 H C -0.154 175.135 175.328 -0.065 0.000 1.099 16 H CA 0.173 56.176 56.048 -0.076 0.000 1.393 16 H CB 0.527 30.252 29.762 -0.061 0.000 1.343 16 H HN 0.389 nan 8.280 nan 0.000 0.609 17 A N 2.385 125.226 122.820 0.036 0.000 2.604 17 A HA 0.532 4.852 4.320 0.000 0.000 0.295 17 A C -1.320 176.250 177.584 -0.023 0.000 1.067 17 A CA -0.556 51.481 52.037 -0.000 0.000 0.683 17 A CB 1.636 20.621 19.000 -0.025 0.000 1.281 17 A HN 0.410 nan 8.150 nan 0.000 0.407 18 V N 2.406 122.312 119.914 -0.013 0.000 2.735 18 V HA 0.618 4.738 4.120 0.000 0.000 0.310 18 V C -0.811 175.285 176.094 0.004 0.000 1.061 18 V CA -0.416 61.876 62.300 -0.013 0.000 0.913 18 V CB 1.807 33.619 31.823 -0.018 0.000 1.005 18 V HN 0.727 nan 8.190 nan 0.000 0.428 19 I N 2.593 123.182 120.570 0.031 0.000 2.533 19 I HA 0.484 4.654 4.170 0.000 0.000 0.290 19 I C -0.218 175.947 176.117 0.080 0.000 1.056 19 I CA -0.517 60.814 61.300 0.051 0.000 1.057 19 I CB 2.223 40.258 38.000 0.059 0.000 1.240 19 I HN 0.640 nan 8.210 nan 0.000 0.423 20 E N 4.827 125.056 120.200 0.049 0.000 1.963 20 E HA 0.416 4.766 4.350 0.000 0.000 0.274 20 E C -0.294 176.352 176.600 0.077 0.000 1.061 20 E CA -0.475 55.949 56.400 0.041 0.000 0.847 20 E CB 1.009 30.715 29.700 0.010 0.000 1.083 20 E HN 0.741 nan 8.360 nan 0.000 0.402 21 A N 3.953 126.866 122.820 0.155 0.000 2.539 21 A HA 0.431 4.751 4.320 0.000 0.000 0.306 21 A C 0.628 178.282 177.584 0.117 0.000 1.392 21 A CA 0.347 52.484 52.037 0.166 0.000 1.060 21 A CB -0.327 18.860 19.000 0.311 0.000 1.134 21 A HN 0.833 nan 8.150 nan 0.000 0.542 22 A N 2.206 125.065 122.820 0.066 0.000 1.797 22 A HA 0.235 4.555 4.320 0.000 0.000 0.241 22 A C 1.970 179.577 177.584 0.037 0.000 1.262 22 A CA 1.494 53.558 52.037 0.045 0.000 0.738 22 A CB -1.405 17.622 19.000 0.045 0.000 1.189 22 A HN 3.082 nan 8.150 nan 0.000 0.272 23 G N 0.527 109.337 108.800 0.015 0.000 4.315 23 G HA2 -0.171 3.789 3.960 0.000 0.000 0.280 23 G HA3 -0.171 3.789 3.960 0.000 0.000 0.280 23 G C 0.344 175.222 174.900 -0.037 0.000 1.649 23 G CA 0.317 45.413 45.100 -0.007 0.000 1.108 23 G HN 1.789 nan 8.290 nan 0.000 0.667 24 I N 3.117 123.650 120.570 -0.061 0.000 2.948 24 I HA 0.445 4.615 4.170 0.000 0.000 0.290 24 I C 1.253 177.234 176.117 -0.227 0.000 1.226 24 I CA 1.236 62.415 61.300 -0.202 0.000 1.413 24 I CB 0.667 38.446 38.000 -0.368 0.000 1.352 24 I HN 0.781 nan 8.210 nan 0.000 0.597 25 G N 4.221 112.826 108.800 -0.326 0.000 2.557 25 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 25 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 25 G C -1.487 173.213 174.900 -0.333 0.000 1.328 25 G CA -0.337 44.645 45.100 -0.197 0.000 0.945 25 G HN 0.327 nan 8.290 nan 0.000 0.494 26 Y N 1.571 121.837 120.300 -0.056 0.000 2.320 26 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 26 Y C 0.957 176.787 175.900 -0.118 0.000 1.055 26 Y CA -0.821 57.232 58.100 -0.079 0.000 1.143 26 Y CB 1.446 39.866 38.460 -0.068 0.000 1.193 26 Y HN 0.355 nan 8.280 nan 0.000 0.477 27 R N 3.011 123.484 120.500 -0.045 0.000 2.267 27 R HA 0.367 4.707 4.340 0.000 0.000 0.319 27 R C -1.647 174.517 176.300 -0.227 0.000 1.067 27 R CA -0.103 55.881 56.100 -0.193 0.000 0.936 27 R CB 0.375 30.483 30.300 -0.320 0.000 1.006 27 R HN 0.591 nan 8.270 nan 0.000 0.452 28 V N 6.339 126.116 119.914 -0.228 0.000 2.276 28 V HA 0.162 4.282 4.120 0.000 0.000 0.268 28 V C 0.233 176.174 176.094 -0.254 0.000 1.032 28 V CA -0.920 61.241 62.300 -0.232 0.000 0.810 28 V CB 0.707 32.440 31.823 -0.150 0.000 1.060 28 V HN 0.786 nan 8.190 nan 0.000 0.446 29 N N 2.987 121.491 118.700 -0.326 0.000 2.293 29 N HA 0.315 5.055 4.740 0.000 0.000 0.253 29 N C 0.158 175.523 175.510 -0.241 0.000 1.248 29 N CA 0.925 53.865 53.050 -0.183 0.000 0.845 29 N CB 1.209 39.545 38.487 -0.252 0.000 1.073 29 N HN 0.819 nan 8.380 nan 0.000 0.464 30 A N 1.355 124.072 122.820 -0.171 0.000 2.588 30 A HA 0.625 4.945 4.320 0.000 0.000 0.309 30 A C -0.564 176.922 177.584 -0.163 0.000 1.173 30 A CA -0.589 51.279 52.037 -0.282 0.000 0.631 30 A CB 1.367 20.198 19.000 -0.281 0.000 1.364 30 A HN 0.533 nan 8.150 nan 0.000 0.526 31 T N -1.423 113.041 114.554 -0.148 0.000 2.930 31 T HA 0.659 5.009 4.350 0.000 0.000 0.290 31 T C -2.077 172.610 174.700 -0.021 0.000 1.052 31 T CA -1.477 60.594 62.100 -0.050 0.000 1.017 31 T CB 1.793 70.664 68.868 0.005 0.000 1.137 31 T HN 0.280 nan 8.240 nan 0.000 0.511 32 P HA -0.212 nan 4.420 nan 0.000 0.216 32 P C 1.708 179.013 177.300 0.009 0.000 1.167 32 P CA 1.969 65.069 63.100 0.001 0.000 0.933 32 P CB -0.459 31.244 31.700 0.006 0.000 0.793 33 S N -0.158 115.556 115.700 0.024 0.000 2.409 33 S HA -0.245 4.225 4.470 0.000 0.000 0.237 33 S C 2.051 176.665 174.600 0.024 0.000 1.060 33 S CA 1.967 60.186 58.200 0.032 0.000 1.052 33 S CB -1.004 62.228 63.200 0.052 0.000 0.871 33 S HN 0.367 nan 8.310 nan 0.000 0.465 34 A N 0.975 123.803 122.820 0.013 0.000 1.896 34 A HA 0.336 4.656 4.320 0.000 0.000 0.213 34 A C 2.009 179.586 177.584 -0.012 0.000 1.306 34 A CA 0.423 52.459 52.037 -0.001 0.000 0.626 34 A CB -0.840 18.147 19.000 -0.021 0.000 0.994 34 A HN 0.335 nan 8.150 nan 0.000 0.475 35 L N 0.365 121.574 121.223 -0.024 0.000 2.211 35 L HA -0.312 4.028 4.340 0.000 0.000 0.216 35 L C 2.885 179.749 176.870 -0.010 0.000 1.092 35 L CA 1.281 56.108 54.840 -0.021 0.000 0.767 35 L CB -0.684 41.361 42.059 -0.024 0.000 0.894 35 L HN 0.482 nan 8.230 nan 0.000 0.437 36 A N -0.181 122.636 122.820 -0.005 0.000 1.829 36 A HA -0.186 4.134 4.320 0.000 0.000 0.216 36 A C 1.644 179.228 177.584 0.000 0.000 1.207 36 A CA 1.950 53.987 52.037 -0.000 0.000 0.622 36 A CB -1.296 17.707 19.000 0.005 0.000 0.846 36 A HN 0.448 nan 8.150 nan 0.000 0.447 37 T N -1.100 113.455 114.554 0.003 0.000 4.282 37 T HA 0.443 4.793 4.350 0.000 0.000 0.231 37 T C -0.544 174.155 174.700 -0.000 0.000 1.004 37 T CA 0.175 62.277 62.100 0.003 0.000 1.146 37 T CB -0.540 68.332 68.868 0.007 0.000 1.285 37 T HN 0.162 nan 8.240 nan 0.000 0.971 38 L N 2.750 123.972 121.223 -0.002 0.000 2.676 38 L HA 0.400 4.740 4.340 0.000 0.000 0.262 38 L C -1.188 175.680 176.870 -0.002 0.000 0.965 38 L CA -0.745 54.093 54.840 -0.004 0.000 0.920 38 L CB 1.650 43.704 42.059 -0.009 0.000 1.260 38 L HN 0.472 nan 8.230 nan 0.000 0.422 39 N N 3.116 121.815 118.700 -0.001 0.000 2.469 39 N HA 0.239 4.979 4.740 0.000 0.000 0.253 39 N C -0.220 175.290 175.510 -0.000 0.000 0.970 39 N CA -0.364 52.686 53.050 -0.000 0.000 0.940 39 N CB 2.001 40.488 38.487 0.001 0.000 1.128 39 N HN 0.633 nan 8.380 nan 0.000 0.503 40 Q N 0.646 120.445 119.800 -0.001 0.000 2.379 40 Q HA -0.045 4.295 4.340 0.000 0.000 0.320 40 Q C 1.132 177.133 176.000 0.000 0.000 1.153 40 Q CA 1.679 57.482 55.803 -0.001 0.000 0.993 40 Q CB 0.233 28.970 28.738 -0.001 0.000 1.265 40 Q HN 0.873 nan 8.270 nan 0.000 0.423 41 G N 1.391 110.191 108.800 0.000 0.000 2.228 41 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 41 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 41 G C 0.132 175.034 174.900 0.002 0.000 0.976 41 G CA 0.621 45.722 45.100 0.001 0.000 0.636 41 G HN 0.804 nan 8.290 nan 0.000 0.542 42 S N -0.775 114.927 115.700 0.002 0.000 2.654 42 S HA 0.663 5.133 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 0.197 58.398 58.200 0.003 0.000 1.021 42 S CB 1.689 64.890 63.200 0.003 0.000 1.018 42 S HN 0.590 nan 8.310 nan 0.000 0.532 43 Q N 1.194 120.998 119.800 0.006 0.000 2.317 43 Q HA 0.730 5.070 4.340 0.000 0.000 0.229 43 Q C -1.008 174.996 176.000 0.007 0.000 0.984 43 Q CA 0.133 55.940 55.803 0.008 0.000 0.911 43 Q CB 1.397 30.140 28.738 0.008 0.000 1.217 43 Q HN 1.045 nan 8.270 nan 0.000 0.501 44 A N 1.909 124.734 122.820 0.008 0.000 2.596 44 A HA 0.471 4.791 4.320 0.000 0.000 0.305 44 A C -1.663 175.925 177.584 0.006 0.000 1.032 44 A CA -0.672 51.368 52.037 0.006 0.000 0.776 44 A CB 0.702 19.704 19.000 0.003 0.000 1.253 44 A HN 0.737 nan 8.150 nan 0.000 0.402 45 R N 0.997 121.501 120.500 0.007 0.000 2.668 45 R HA 0.894 5.234 4.340 0.000 0.000 0.279 45 R C -1.251 175.051 176.300 0.004 0.000 0.976 45 R CA -0.608 55.495 56.100 0.006 0.000 0.978 45 R CB 1.366 31.673 30.300 0.012 0.000 1.133 45 R HN 1.672 nan 8.270 nan 0.000 0.484 46 L N 2.022 123.244 121.223 -0.001 0.000 2.639 46 L HA 0.331 4.671 4.340 0.000 0.000 0.264 46 L C -1.369 175.502 176.870 0.002 0.000 0.948 46 L CA -0.749 54.090 54.840 -0.002 0.000 0.912 46 L CB 1.710 43.758 42.059 -0.020 0.000 1.294 46 L HN 0.411 nan 8.230 nan 0.000 0.412 47 V N 3.400 123.332 119.914 0.029 0.000 2.742 47 V HA 0.022 4.142 4.120 0.000 0.000 0.302 47 V C 1.085 177.211 176.094 0.052 0.000 1.133 47 V CA 1.325 63.652 62.300 0.045 0.000 1.284 47 V CB -0.198 31.665 31.823 0.065 0.000 0.850 47 V HN 0.996 nan 8.190 nan 0.000 0.494 48 T N 3.320 117.878 114.554 0.008 0.000 2.919 48 T HA 0.835 5.185 4.350 0.000 0.000 0.282 48 T C -0.191 174.502 174.700 -0.013 0.000 1.020 48 T CA 0.093 62.193 62.100 0.001 0.000 0.994 48 T CB 1.705 70.573 68.868 0.001 0.000 1.180 48 T HN 1.170 nan 8.240 nan 0.000 0.566 49 A N 2.163 125.040 122.820 0.095 0.000 2.475 49 A HA 0.460 4.780 4.320 0.000 0.000 0.300 49 A C -0.688 177.071 177.584 0.291 0.000 1.089 49 A CA -0.589 51.550 52.037 0.171 0.000 0.948 49 A CB 0.290 19.535 19.000 0.408 0.000 1.508 49 A HN 0.795 nan 8.150 nan 0.000 0.385 50 M N 4.020 123.760 119.600 0.234 0.000 2.135 50 M HA 0.469 4.949 4.480 0.000 0.000 0.345 50 M C -1.168 175.271 176.300 0.232 0.000 1.340 50 M CA -0.173 55.258 55.300 0.217 0.000 1.162 50 M CB 0.248 32.943 32.600 0.159 0.000 1.570 50 M HN 0.385 nan 8.290 nan 0.000 0.454 51 V N 5.847 125.940 119.914 0.298 0.000 2.498 51 V HA 0.371 4.492 4.120 0.000 0.000 0.279 51 V C -0.184 176.015 176.094 0.174 0.000 1.048 51 V CA -0.507 61.938 62.300 0.241 0.000 0.967 51 V CB 1.510 33.524 31.823 0.319 0.000 0.988 51 V HN 0.637 nan 8.190 nan 0.000 0.473 52 V N 6.556 126.542 119.914 0.121 0.000 2.604 52 V HA 0.753 4.873 4.120 0.000 0.000 0.305 52 V C -0.212 175.925 176.094 0.071 0.000 1.043 52 V CA -0.650 61.704 62.300 0.090 0.000 0.888 52 V CB 2.027 33.895 31.823 0.074 0.000 0.995 52 V HN 0.866 nan 8.190 nan 0.000 0.429 53 R N 2.116 122.654 120.500 0.063 0.000 2.831 53 R HA 0.387 4.727 4.340 0.000 0.000 0.266 53 R C 0.816 177.140 176.300 0.040 0.000 1.051 53 R CA -0.809 55.321 56.100 0.050 0.000 0.943 53 R CB 0.890 31.223 30.300 0.055 0.000 1.228 53 R HN 0.802 nan 8.270 nan 0.000 0.467 54 E N 0.592 120.811 120.200 0.032 0.000 2.171 54 E HA -0.221 4.129 4.350 0.000 0.000 0.197 54 E C -0.306 176.310 176.600 0.027 0.000 0.997 54 E CA 2.051 58.467 56.400 0.026 0.000 0.810 54 E CB 0.225 29.938 29.700 0.022 0.000 0.738 54 E HN 0.510 nan 8.360 nan 0.000 0.467 55 D N -0.784 119.635 120.400 0.031 0.000 2.720 55 D HA 0.164 4.804 4.640 0.000 0.000 0.285 55 D C -0.850 175.471 176.300 0.035 0.000 1.359 55 D CA -0.426 53.592 54.000 0.029 0.000 0.818 55 D CB 0.512 41.328 40.800 0.026 0.000 1.108 55 D HN -0.122 nan 8.370 nan 0.000 0.474 56 S N -0.301 115.424 115.700 0.042 0.000 2.596 56 S HA 0.645 5.115 4.470 0.000 0.000 0.270 56 S C -0.482 174.149 174.600 0.051 0.000 1.155 56 S CA -0.913 57.316 58.200 0.048 0.000 0.827 56 S CB 1.968 65.208 63.200 0.067 0.000 1.130 56 S HN 0.155 nan 8.310 nan 0.000 0.467 57 M N 2.219 121.848 119.600 0.047 0.000 5.137 57 M HA 0.103 4.583 4.480 0.000 0.000 0.603 57 M C -0.588 175.731 176.300 0.031 0.000 2.327 57 M CA 0.022 55.354 55.300 0.053 0.000 0.365 57 M CB 1.178 33.806 32.600 0.048 0.000 1.978 57 M HN 0.841 nan 8.290 nan 0.000 0.650 58 T N 1.062 115.634 114.554 0.031 0.000 2.922 58 T HA 0.795 5.145 4.350 0.000 0.000 0.285 58 T C -0.579 174.060 174.700 -0.102 0.000 1.005 58 T CA -0.224 61.831 62.100 -0.075 0.000 1.061 58 T CB 0.917 69.729 68.868 -0.093 0.000 1.007 58 T HN 0.470 nan 8.240 nan 0.000 0.502 59 L N 3.523 124.567 121.223 -0.299 0.000 2.386 59 L HA 0.542 4.882 4.340 0.000 0.000 0.271 59 L C -1.309 175.239 176.870 -0.538 0.000 0.993 59 L CA -1.141 53.560 54.840 -0.232 0.000 0.819 59 L CB 1.824 43.803 42.059 -0.133 0.000 1.294 59 L HN 0.675 nan 8.230 nan 0.000 0.414 60 Y N 0.465 120.688 120.300 -0.128 0.000 2.429 60 Y HA 0.754 5.304 4.550 0.000 0.000 0.342 60 Y C 0.602 176.129 175.900 -0.622 0.000 1.004 60 Y CA -0.888 56.968 58.100 -0.407 0.000 1.075 60 Y CB 2.306 40.476 38.460 -0.484 0.000 1.214 60 Y HN 0.538 nan 8.280 nan 0.000 0.455 61 G N 2.034 110.383 108.800 -0.752 0.000 2.524 61 G HA2 0.727 4.687 3.960 0.000 0.000 0.310 61 G HA3 0.727 4.687 3.960 0.000 0.000 0.310 61 G C -1.819 172.507 174.900 -0.956 0.000 1.279 61 G CA -0.634 44.071 45.100 -0.658 0.000 0.974 61 G HN 0.361 nan 8.290 nan 0.000 0.484 62 F N -0.231 119.650 119.950 -0.115 0.000 2.613 62 F HA 0.396 4.923 4.527 0.000 0.000 0.314 62 F C 1.526 177.287 175.800 -0.064 0.000 1.075 62 F CA -0.705 57.235 58.000 -0.100 0.000 0.945 62 F CB 1.887 40.812 39.000 -0.125 0.000 1.310 62 F HN 0.496 nan 8.300 nan 0.000 0.467 63 S N -0.830 114.960 115.700 0.150 0.000 2.420 63 S HA -0.092 4.378 4.470 0.000 0.000 0.237 63 S C -0.141 174.498 174.600 0.064 0.000 1.023 63 S CA 1.558 59.804 58.200 0.077 0.000 0.991 63 S CB -0.986 62.249 63.200 0.059 0.000 0.792 63 S HN 0.768 nan 8.310 nan 0.000 0.488 64 D N -1.763 118.679 120.400 0.070 0.000 2.623 64 D HA 0.653 5.293 4.640 0.000 0.000 0.241 64 D C 0.416 176.719 176.300 0.006 0.000 1.241 64 D CA -0.287 53.733 54.000 0.033 0.000 0.788 64 D CB 0.957 41.768 40.800 0.018 0.000 1.413 64 D HN 0.002 nan 8.370 nan 0.000 0.429 65 A N 0.408 123.229 122.820 0.003 0.000 2.032 65 A HA -0.225 4.095 4.320 0.000 0.000 0.221 65 A C 1.541 179.093 177.584 -0.053 0.000 1.165 65 A CA 1.946 53.972 52.037 -0.020 0.000 0.645 65 A CB -0.793 18.217 19.000 0.018 0.000 0.807 65 A HN 0.624 nan 8.150 nan 0.000 0.453 66 E N 0.461 120.637 120.200 -0.040 0.000 1.998 66 E HA -0.167 4.184 4.350 0.000 0.000 0.196 66 E C 1.562 178.095 176.600 -0.111 0.000 1.003 66 E CA 1.588 57.956 56.400 -0.054 0.000 0.829 66 E CB -0.523 29.159 29.700 -0.031 0.000 0.777 66 E HN 0.671 nan 8.360 nan 0.000 0.460 67 N N 0.189 118.819 118.700 -0.117 0.000 2.659 67 N HA -0.190 4.550 4.740 0.000 0.000 0.194 67 N C 1.446 176.613 175.510 -0.572 0.000 1.140 67 N CA 1.185 54.104 53.050 -0.217 0.000 0.936 67 N CB -0.093 38.336 38.487 -0.097 0.000 0.970 67 N HN 0.192 nan 8.380 nan 0.000 0.449 68 R N -0.202 120.008 120.500 -0.483 0.000 2.123 68 R HA 0.123 4.463 4.340 0.000 0.000 0.209 68 R C 0.940 177.045 176.300 -0.324 0.000 1.078 68 R CA 0.862 56.554 56.100 -0.679 0.000 1.028 68 R CB -0.126 29.992 30.300 -0.303 0.000 0.939 68 R HN -0.063 nan 8.270 nan 0.000 0.463 69 D N 1.774 122.054 120.400 -0.199 0.000 2.123 69 D HA -0.152 4.488 4.640 0.000 0.000 0.196 69 D C 1.998 178.237 176.300 -0.102 0.000 0.992 69 D CA 1.697 55.630 54.000 -0.112 0.000 0.833 69 D CB -0.167 40.594 40.800 -0.065 0.000 0.954 69 D HN 0.259 nan 8.370 nan 0.000 0.455 70 L N -0.419 120.735 121.223 -0.115 0.000 2.017 70 L HA -0.134 4.206 4.340 0.000 0.000 0.208 70 L C 2.337 179.160 176.870 -0.079 0.000 1.073 70 L CA 0.928 55.717 54.840 -0.085 0.000 0.745 70 L CB -0.886 41.130 42.059 -0.073 0.000 0.894 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 F N 1.580 121.340 119.950 -0.317 0.000 2.027 71 F HA -0.290 4.237 4.527 0.000 0.000 0.297 71 F C 2.441 178.133 175.800 -0.181 0.000 1.129 71 F CA 1.644 59.468 58.000 -0.294 0.000 1.195 71 F CB -0.652 38.023 39.000 -0.543 0.000 0.960 71 F HN -0.148 nan 8.300 nan 0.000 0.485 72 L N -0.259 120.839 121.223 -0.208 0.000 2.021 72 L HA -0.340 4.000 4.340 0.000 0.000 0.215 72 L C 2.732 179.460 176.870 -0.237 0.000 1.074 72 L CA 1.464 56.149 54.840 -0.258 0.000 0.760 72 L CB -1.345 40.657 42.059 -0.095 0.000 0.889 72 L HN 0.396 nan 8.230 nan 0.000 0.433 73 A N 0.505 123.232 122.820 -0.156 0.000 1.837 73 A HA -0.262 4.058 4.320 0.000 0.000 0.216 73 A C 2.079 179.574 177.584 -0.149 0.000 1.210 73 A CA 2.149 54.114 52.037 -0.119 0.000 0.632 73 A CB -1.074 17.877 19.000 -0.081 0.000 0.843 73 A HN 0.313 nan 8.150 nan 0.000 0.448 74 L N -0.804 120.331 121.223 -0.147 0.000 2.034 74 L HA -0.260 4.080 4.340 0.000 0.000 0.217 74 L C 2.475 179.222 176.870 -0.205 0.000 1.077 74 L CA 1.805 56.561 54.840 -0.140 0.000 0.769 74 L CB -1.102 40.893 42.059 -0.106 0.000 0.890 74 L HN 0.499 nan 8.230 nan 0.000 0.435 75 L N -0.308 120.698 121.223 -0.360 0.000 2.051 75 L HA -0.281 4.059 4.340 0.000 0.000 0.214 75 L C 2.776 179.509 176.870 -0.229 0.000 1.076 75 L CA 2.207 56.804 54.840 -0.406 0.000 0.758 75 L CB -0.910 40.763 42.059 -0.643 0.000 0.890 75 L HN 0.445 nan 8.230 nan 0.000 0.433 76 S N -1.274 114.318 115.700 -0.180 0.000 2.419 76 S HA -0.078 4.392 4.470 0.000 0.000 0.235 76 S C 1.091 175.639 174.600 -0.086 0.000 1.019 76 S CA 0.727 58.860 58.200 -0.112 0.000 0.982 76 S CB -0.697 62.451 63.200 -0.086 0.000 0.789 76 S HN 0.228 nan 8.310 nan 0.000 0.490 77 V N 1.502 121.363 119.914 -0.088 0.000 3.681 77 V HA 0.173 4.293 4.120 0.000 0.000 0.298 77 V C 1.069 177.129 176.094 -0.057 0.000 1.097 77 V CA -0.219 62.043 62.300 -0.063 0.000 1.125 77 V CB 0.678 32.467 31.823 -0.057 0.000 1.140 77 V HN 0.385 nan 8.190 nan 0.000 0.476 78 S N 0.370 116.046 115.700 -0.041 0.000 2.603 78 S HA 0.473 4.943 4.470 0.000 0.000 0.268 78 S C 1.187 175.768 174.600 -0.031 0.000 1.317 78 S CA 0.313 58.493 58.200 -0.033 0.000 1.012 78 S CB 0.824 64.010 63.200 -0.023 0.000 0.926 78 S HN 1.424 nan 8.310 nan 0.000 0.539 79 G N 1.859 110.643 108.800 -0.025 0.000 4.982 79 G HA2 -0.429 3.531 3.960 0.000 0.000 0.351 79 G HA3 -0.429 3.531 3.960 0.000 0.000 0.351 79 G C 1.154 176.038 174.900 -0.026 0.000 1.462 79 G CA 1.868 46.956 45.100 -0.020 0.000 1.248 79 G HN 1.680 nan 8.290 nan 0.000 0.842 80 V N -0.881 119.015 119.914 -0.030 0.000 2.461 80 V HA 0.070 4.190 4.120 0.000 0.000 0.210 80 V C 2.664 178.735 176.094 -0.038 0.000 0.934 80 V CA 3.292 65.570 62.300 -0.037 0.000 1.107 80 V CB -1.496 30.289 31.823 -0.063 0.000 0.916 80 V HN 2.965 nan 8.190 nan 0.000 0.512 81 G N -2.133 106.622 108.800 -0.075 0.000 2.730 81 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 81 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 81 G C -1.485 173.368 174.900 -0.079 0.000 1.343 81 G CA -0.127 44.928 45.100 -0.075 0.000 0.826 81 G HN 0.757 nan 8.290 nan 0.000 0.582 82 P HA -0.152 nan 4.420 nan 0.000 0.220 82 P C 2.029 179.390 177.300 0.101 0.000 1.144 82 P CA 1.578 64.654 63.100 -0.040 0.000 0.800 82 P CB -0.017 31.592 31.700 -0.151 0.000 0.772 83 R N -0.488 120.059 120.500 0.079 0.000 2.171 83 R HA -0.172 4.168 4.340 0.000 0.000 0.226 83 R C 1.975 178.330 176.300 0.092 0.000 1.113 83 R CA 1.436 57.589 56.100 0.089 0.000 0.887 83 R CB -2.012 28.322 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 0.060 0.000 1.921 84 L HA -0.129 4.211 4.340 0.000 0.000 0.219 84 L C 2.814 179.747 176.870 0.106 0.000 1.081 84 L CA 2.110 56.986 54.840 0.060 0.000 0.771 84 L CB -1.398 40.677 42.059 0.026 0.000 0.888 84 L HN 0.450 nan 8.230 nan 0.000 0.433 85 A N -0.700 122.168 122.820 0.080 0.000 1.853 85 A HA -0.421 3.899 4.320 0.000 0.000 0.255 85 A C 2.318 180.162 177.584 0.433 0.000 2.273 85 A CA 3.162 55.299 52.037 0.167 0.000 0.797 85 A CB -0.987 17.944 19.000 -0.116 0.000 0.844 85 A HN 0.479 nan 8.150 nan 0.000 0.520 86 M N -1.297 118.591 119.600 0.479 0.000 2.200 86 M HA -0.076 4.404 4.480 0.000 0.000 0.261 86 M C 2.603 179.012 176.300 0.182 0.000 1.074 86 M CA 1.865 57.333 55.300 0.281 0.000 1.098 86 M CB -1.858 30.862 32.600 0.201 0.000 1.268 86 M HN 0.614 nan 8.290 nan 0.000 0.432 87 A N -0.142 122.760 122.820 0.137 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 3.497 55.586 52.037 0.087 0.000 0.670 87 A CB -1.696 17.345 19.000 0.069 0.000 0.834 87 A HN 0.650 nan 8.150 nan 0.000 0.470 88 T N 0.517 115.130 114.554 0.098 0.000 2.544 88 T HA -0.211 4.139 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 1.694 63.845 62.100 0.085 0.000 1.181 88 T CB -0.702 68.219 68.868 0.089 0.000 0.864 88 T HN 0.370 nan 8.240 nan 0.000 0.415 89 L N 0.913 122.215 121.223 0.131 0.000 2.450 89 L HA -0.046 4.294 4.340 0.000 0.000 0.224 89 L C 2.890 179.824 176.870 0.107 0.000 1.149 89 L CA 0.572 55.484 54.840 0.120 0.000 0.816 89 L CB -0.698 41.450 42.059 0.147 0.000 0.932 89 L HN 0.327 nan 8.230 nan 0.000 0.449 90 A N -0.498 122.377 122.820 0.092 0.000 1.897 90 A HA -0.009 4.311 4.320 0.000 0.000 0.215 90 A C 1.753 179.353 177.584 0.026 0.000 1.181 90 A CA 0.768 52.839 52.037 0.057 0.000 0.620 90 A CB -0.313 18.715 19.000 0.047 0.000 0.821 90 A HN 0.118 nan 8.150 nan 0.000 0.443 91 V N -0.295 119.627 119.914 0.013 0.000 4.875 91 V HA -0.024 4.096 4.120 0.000 0.000 0.260 91 V C 0.802 176.890 176.094 -0.010 0.000 1.090 91 V CA -0.330 61.937 62.300 -0.054 0.000 0.710 91 V CB -0.743 31.035 31.823 -0.076 0.000 1.136 91 V HN 0.618 nan 8.190 nan 0.000 0.336 92 H N 1.166 120.250 119.070 0.023 0.000 3.094 92 H HA -0.002 4.554 4.556 0.000 0.000 0.320 92 H C 0.359 175.700 175.328 0.020 0.000 1.000 92 H CA 0.080 56.139 56.048 0.019 0.000 1.413 92 H CB 0.034 29.805 29.762 0.013 0.000 1.405 92 H HN 0.751 nan 8.280 nan 0.000 0.586 93 D N 2.974 123.480 120.400 0.176 0.000 1.981 93 D HA -0.071 4.569 4.640 0.000 0.000 0.243 93 D C 1.013 177.347 176.300 0.056 0.000 1.233 93 D CA 0.226 54.282 54.000 0.092 0.000 0.945 93 D CB 0.008 40.850 40.800 0.070 0.000 1.370 93 D HN 0.521 nan 8.370 nan 0.000 0.533 94 A N -0.579 122.256 122.820 0.025 0.000 2.668 94 A HA 0.421 4.741 4.320 0.000 0.000 0.223 94 A C 1.905 179.487 177.584 -0.004 0.000 1.896 94 A CA 2.143 54.181 52.037 0.002 0.000 0.922 94 A CB -1.294 17.700 19.000 -0.010 0.000 1.713 94 A HN 1.538 nan 8.150 nan 0.000 0.750 95 A N -2.297 120.515 122.820 -0.013 0.000 5.081 95 A HA -0.220 4.100 4.320 0.000 0.000 0.368 95 A C 2.605 180.174 177.584 -0.025 0.000 1.534 95 A CA 4.321 56.346 52.037 -0.021 0.000 0.697 95 A CB -2.023 16.961 19.000 -0.027 0.000 1.537 95 A HN 2.643 nan 8.150 nan 0.000 0.423 96 A N -1.989 120.804 122.820 -0.044 0.000 1.888 96 A HA -0.286 4.034 4.320 0.000 0.000 0.249 96 A C 2.157 179.729 177.584 -0.020 0.000 2.120 96 A CA 3.581 55.581 52.037 -0.062 0.000 0.772 96 A CB -1.120 17.825 19.000 -0.091 0.000 0.844 96 A HN 1.803 nan 8.150 nan 0.000 0.525 97 L N -0.972 120.252 121.223 0.001 0.000 1.925 97 L HA -0.163 4.177 4.340 0.000 0.000 0.215 97 L C 2.593 179.460 176.870 -0.005 0.000 1.082 97 L CA 2.444 57.288 54.840 0.007 0.000 0.764 97 L CB -0.783 41.282 42.059 0.010 0.000 0.887 97 L HN 0.485 nan 8.230 nan 0.000 0.432 98 R N -0.933 119.561 120.500 -0.010 0.000 2.227 98 R HA -0.373 3.967 4.340 0.000 0.000 0.259 98 R C 2.128 178.421 176.300 -0.012 0.000 1.139 98 R CA 2.641 58.733 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 0.729 nan 8.270 nan 0.000 0.452 99 Q N 0.274 120.064 119.800 -0.016 0.000 1.806 99 Q HA -0.134 4.206 4.340 0.000 0.000 0.277 99 Q C 2.283 178.276 176.000 -0.012 0.000 0.993 99 Q CA 2.038 57.831 55.803 -0.017 0.000 0.888 99 Q CB -1.397 27.326 28.738 -0.026 0.000 0.941 99 Q HN 0.531 nan 8.270 nan 0.000 0.420 100 A N 0.375 123.189 122.820 -0.010 0.000 1.886 100 A HA -0.309 4.011 4.320 0.000 0.000 0.240 100 A C 2.363 179.945 177.584 -0.003 0.000 1.875 100 A CA 2.766 54.801 52.037 -0.003 0.000 0.760 100 A CB -1.290 17.715 19.000 0.007 0.000 0.849 100 A HN 0.937 nan 8.150 nan 0.000 0.505 101 L N -1.101 120.120 121.223 -0.004 0.000 1.965 101 L HA -0.273 4.067 4.340 0.000 0.000 0.226 101 L C 2.996 179.862 176.870 -0.006 0.000 1.083 101 L CA 2.851 57.688 54.840 -0.005 0.000 0.790 101 L CB -1.030 41.024 42.059 -0.008 0.000 0.898 101 L HN 0.590 nan 8.230 nan 0.000 0.439 102 A N 0.165 122.980 122.820 -0.008 0.000 1.877 102 A HA -0.354 3.966 4.320 0.000 0.000 0.218 102 A C 1.848 179.428 177.584 -0.006 0.000 1.301 102 A CA 2.498 54.531 52.037 -0.007 0.000 0.699 102 A CB -1.464 17.530 19.000 -0.009 0.000 0.844 102 A HN 0.705 nan 8.150 nan 0.000 0.464 103 D N 0.126 120.522 120.400 -0.007 0.000 2.390 103 D HA -0.071 4.569 4.640 0.000 0.000 0.235 103 D C 0.711 177.009 176.300 -0.003 0.000 1.040 103 D CA 1.305 55.301 54.000 -0.005 0.000 0.923 103 D CB -0.978 39.818 40.800 -0.006 0.000 0.886 103 D HN 0.934 nan 8.370 nan 0.000 0.532 104 S N 0.071 115.769 115.700 -0.003 0.000 3.378 104 S HA -0.329 4.142 4.470 0.000 0.000 0.365 104 S C 0.896 175.496 174.600 0.000 0.000 0.951 104 S CA 0.932 59.131 58.200 -0.002 0.000 1.274 104 S CB -2.057 61.142 63.200 -0.002 0.000 0.915 104 S HN 0.590 nan 8.310 nan 0.000 0.513 105 D N 0.886 121.287 120.400 0.002 0.000 2.108 105 D HA -0.205 4.435 4.640 0.000 0.000 0.190 105 D C 1.822 178.126 176.300 0.006 0.000 0.995 105 D CA 2.833 56.835 54.000 0.004 0.000 0.834 105 D CB -0.437 40.367 40.800 0.007 0.000 0.967 105 D HN 1.218 nan 8.370 nan 0.000 0.446 106 V N 0.374 120.293 119.914 0.008 0.000 0.473 106 V HA -0.434 3.686 4.120 0.000 0.000 0.092 106 V C 2.330 178.431 176.094 0.012 0.000 2.433 106 V CA 2.491 64.796 62.300 0.009 0.000 3.661 106 V CB -2.193 29.633 31.823 0.006 0.000 0.941 106 V HN 0.547 nan 8.190 nan 0.000 0.987 107 A N 0.870 123.697 122.820 0.012 0.000 1.849 107 A HA -0.317 4.003 4.320 0.000 0.000 0.216 107 A C 2.457 180.054 177.584 0.021 0.000 1.225 107 A CA 4.991 57.037 52.037 0.014 0.000 0.653 107 A CB -1.352 17.656 19.000 0.014 0.000 0.844 107 A HN 2.089 nan 8.150 nan 0.000 0.453 108 S N 0.227 115.944 115.700 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 2.174 60.401 58.200 0.044 0.000 1.188 108 S CB -1.405 61.825 63.200 0.051 0.000 1.085 108 S HN 0.504 nan 8.310 nan 0.000 0.439 109 L N 1.322 122.566 121.223 0.036 0.000 2.035 109 L HA -0.246 4.094 4.340 0.000 0.000 0.243 109 L C 3.036 179.921 176.870 0.025 0.000 1.100 109 L CA 2.536 57.394 54.840 0.031 0.000 0.835 109 L CB -1.694 40.378 42.059 0.020 0.000 0.927 109 L HN 0.702 nan 8.230 nan 0.000 0.442 110 T N -0.468 114.097 114.554 0.018 0.000 2.984 110 T HA -0.301 4.049 4.350 0.000 0.000 0.268 110 T C 1.933 176.641 174.700 0.012 0.000 1.163 110 T CA 1.992 64.100 62.100 0.013 0.000 1.103 110 T CB -0.378 68.496 68.868 0.010 0.000 0.798 110 T HN 0.503 nan 8.240 nan 0.000 0.586 111 R N 0.862 121.372 120.500 0.017 0.000 2.133 111 R HA 0.029 4.369 4.340 0.000 0.000 0.245 111 R C 2.061 178.362 176.300 0.002 0.000 1.137 111 R CA 2.093 58.200 56.100 0.011 0.000 0.947 111 R CB -2.072 28.239 30.300 0.018 0.000 0.865 111 R HN 1.048 nan 8.270 nan 0.000 0.437 112 V N -1.393 118.523 119.914 0.003 0.000 3.625 112 V HA 0.354 4.474 4.120 0.000 0.000 0.302 112 V C -2.066 174.031 176.094 0.005 0.000 1.112 112 V CA -1.092 61.208 62.300 0.001 0.000 1.173 112 V CB 0.765 32.594 31.823 0.010 0.000 1.096 112 V HN 0.570 nan 8.190 nan 0.000 0.486 113 P HA 0.464 nan 4.420 nan 0.000 0.304 113 P C 0.798 178.105 177.300 0.011 0.000 1.310 113 P CA 0.522 63.627 63.100 0.007 0.000 0.796 113 P CB 1.263 32.967 31.700 0.006 0.000 1.297 114 G N -0.798 108.008 108.800 0.011 0.000 2.262 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.269 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.269 114 G C 0.214 175.120 174.900 0.011 0.000 0.984 114 G CA 0.292 45.399 45.100 0.012 0.000 0.649 114 G HN 0.524 nan 8.290 nan 0.000 0.548 115 I N 1.496 122.072 120.570 0.010 0.000 2.362 115 I HA 0.526 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 0.130 61.435 61.300 0.009 0.000 1.158 115 I CB 1.235 39.242 38.000 0.012 0.000 1.315 115 I HN 0.127 nan 8.210 nan 0.000 0.451 116 G N 3.971 112.774 108.800 0.005 0.000 2.667 116 G HA2 0.563 4.523 3.960 0.000 0.000 0.310 116 G HA3 0.563 4.523 3.960 0.000 0.000 0.310 116 G C 0.793 175.696 174.900 0.004 0.000 1.259 116 G CA 0.050 45.153 45.100 0.004 0.000 1.019 116 G HN 0.662 nan 8.290 nan 0.000 0.496 117 R N -0.239 120.263 120.500 0.003 0.000 2.256 117 R HA -0.151 4.189 4.340 0.000 0.000 0.216 117 R C 2.395 178.696 176.300 0.001 0.000 1.080 117 R CA 2.566 58.667 56.100 0.003 0.000 0.848 117 R CB -1.640 28.661 30.300 0.002 0.000 0.794 117 R HN 0.652 nan 8.270 nan 0.000 0.438 118 R N -0.025 120.476 120.500 0.000 0.000 2.224 118 R HA -0.178 4.162 4.340 0.000 0.000 0.255 118 R C 2.592 178.891 176.300 -0.002 0.000 1.130 118 R CA 2.942 59.041 56.100 -0.001 0.000 0.957 118 R CB -1.534 28.765 30.300 -0.001 0.000 0.907 118 R HN 0.701 nan 8.270 nan 0.000 0.446 119 G N -1.047 107.752 108.800 -0.002 0.000 2.545 119 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 119 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 119 G C 1.558 176.456 174.900 -0.003 0.000 1.218 119 G CA 1.603 46.701 45.100 -0.003 0.000 0.787 119 G HN 0.590 nan 8.290 nan 0.000 0.571 120 A N 0.817 123.637 122.820 0.000 0.000 1.881 120 A HA -0.217 4.103 4.320 0.000 0.000 0.219 120 A C 2.106 179.690 177.584 -0.001 0.000 1.215 120 A CA 2.496 54.534 52.037 0.002 0.000 0.648 120 A CB -0.818 18.185 19.000 0.005 0.000 0.832 120 A HN 0.492 nan 8.150 nan 0.000 0.455 121 E N -1.016 119.184 120.200 -0.001 0.000 2.037 121 E HA -0.262 4.088 4.350 0.000 0.000 0.214 121 E C 2.289 178.886 176.600 -0.006 0.000 1.041 121 E CA 1.788 58.187 56.400 -0.003 0.000 0.872 121 E CB -0.238 29.460 29.700 -0.002 0.000 0.785 121 E HN 0.501 nan 8.360 nan 0.000 0.476 122 R N 0.122 120.617 120.500 -0.007 0.000 2.190 122 R HA -0.253 4.087 4.340 0.000 0.000 0.255 122 R C 2.357 178.649 176.300 -0.013 0.000 1.143 122 R CA 1.923 58.017 56.100 -0.010 0.000 0.965 122 R CB -0.627 29.666 30.300 -0.011 0.000 0.889 122 R HN 0.295 nan 8.270 nan 0.000 0.448 123 I N 0.391 120.954 120.570 -0.013 0.000 2.069 123 I HA -0.280 3.890 4.170 0.000 0.000 0.237 123 I C 2.536 178.645 176.117 -0.014 0.000 1.053 123 I CA 1.622 62.913 61.300 -0.016 0.000 1.311 123 I CB -1.410 36.583 38.000 -0.011 0.000 1.030 123 I HN 0.037 nan 8.210 nan 0.000 0.398 124 V N 1.776 121.684 119.914 -0.009 0.000 2.250 124 V HA -0.316 3.804 4.120 0.000 0.000 0.250 124 V C 2.718 178.806 176.094 -0.009 0.000 1.060 124 V CA 2.296 64.591 62.300 -0.008 0.000 1.030 124 V CB -1.278 30.542 31.823 -0.005 0.000 0.643 124 V HN 0.521 nan 8.190 nan 0.000 0.445 125 L N -0.242 120.975 121.223 -0.009 0.000 2.129 125 L HA -0.151 4.189 4.340 0.000 0.000 0.212 125 L C 1.974 178.837 176.870 -0.011 0.000 1.087 125 L CA 2.034 56.869 54.840 -0.009 0.000 0.757 125 L CB -0.366 41.688 42.059 -0.008 0.000 0.896 125 L HN 0.296 nan 8.230 nan 0.000 0.434 126 E N -0.328 119.863 120.200 -0.014 0.000 2.405 126 E HA 0.195 4.545 4.350 0.000 0.000 0.214 126 E C 0.592 177.180 176.600 -0.020 0.000 1.101 126 E CA 0.098 56.488 56.400 -0.018 0.000 1.254 126 E CB 0.465 30.152 29.700 -0.021 0.000 1.240 126 E HN 0.620 nan 8.360 nan 0.000 0.439 127 L N -2.016 119.197 121.223 -0.017 0.000 2.304 127 L HA 0.153 4.493 4.340 0.000 0.000 0.247 127 L C 1.970 178.831 176.870 -0.015 0.000 1.110 127 L CA 0.676 55.505 54.840 -0.019 0.000 1.249 127 L CB -0.472 41.574 42.059 -0.022 0.000 2.495 127 L HN 0.071 nan 8.230 nan 0.000 0.543 128 A N 1.089 123.901 122.820 -0.012 0.000 1.944 128 A HA -0.395 3.925 4.320 0.000 0.000 0.222 128 A C 1.615 179.193 177.584 -0.009 0.000 1.237 128 A CA 2.889 54.920 52.037 -0.010 0.000 0.668 128 A CB -0.906 18.089 19.000 -0.008 0.000 0.830 128 A HN 0.630 nan 8.150 nan 0.000 0.471 129 D N -0.102 120.293 120.400 -0.009 0.000 2.120 129 D HA -0.151 4.489 4.640 0.000 0.000 0.216 129 D C 1.554 177.849 176.300 -0.008 0.000 0.999 129 D CA 2.012 56.008 54.000 -0.007 0.000 0.903 129 D CB -0.294 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 -0.559 119.835 120.400 -0.009 0.000 3.065 130 K HA 0.386 4.706 4.320 0.000 0.000 0.355 130 K C -0.103 176.490 176.600 -0.012 0.000 1.026 130 K CA -0.455 55.826 56.287 -0.009 0.000 1.177 130 K CB -0.199 32.294 32.500 -0.011 0.000 1.076 130 K HN 0.205 nan 8.250 nan 0.000 0.456 131 V N -1.939 117.967 119.914 -0.015 0.000 3.292 131 V HA -0.071 4.050 4.120 0.000 0.000 0.474 131 V C 0.583 176.669 176.094 -0.013 0.000 0.682 131 V CA 0.234 62.523 62.300 -0.018 0.000 2.016 131 V CB -1.060 30.752 31.823 -0.019 0.000 2.472 131 V HN 1.231 nan 8.190 nan 0.000 0.499 132 G N 2.723 111.513 108.800 -0.016 0.000 2.714 132 G HA2 0.389 4.349 3.960 0.000 0.000 0.278 132 G HA3 0.389 4.349 3.960 0.000 0.000 0.278 132 G C -1.950 172.947 174.900 -0.006 0.000 1.288 132 G CA 0.247 45.341 45.100 -0.009 0.000 1.027 132 G HN 0.878 nan 8.290 nan 0.000 0.607 148 N N 0.338 119.039 118.700 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 0.001 0.000 1.021 148 N CA 1.363 54.414 53.050 0.000 0.000 0.854 148 N CB 0.091 38.578 38.487 0.000 0.000 0.994 148 N HN 0.403 nan 8.380 nan 0.000 0.426 149 A N 0.724 123.546 122.820 0.002 0.000 1.909 149 A HA -0.249 4.071 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 1.986 54.025 52.037 0.004 0.000 0.658 149 A CB -1.320 17.683 19.000 0.004 0.000 0.831 149 A HN 0.211 nan 8.150 nan 0.000 0.462 150 V N -0.246 119.670 119.914 0.004 0.000 2.277 150 V HA -0.359 3.761 4.120 0.000 0.000 0.253 150 V C 2.669 178.766 176.094 0.004 0.000 1.067 150 V CA 2.657 64.959 62.300 0.004 0.000 1.047 150 V CB -0.772 31.053 31.823 0.002 0.000 0.649 150 V HN 0.663 nan 8.190 nan 0.000 0.447 151 R N -0.417 120.085 120.500 0.002 0.000 2.152 151 R HA -0.100 4.240 4.340 0.000 0.000 0.232 151 R C 2.137 178.439 176.300 0.004 0.000 1.117 151 R CA 1.247 57.347 56.100 0.001 0.000 0.981 151 R CB -0.500 29.799 30.300 -0.001 0.000 0.870 151 R HN 0.621 nan 8.270 nan 0.000 0.451 152 G N -0.096 108.707 108.800 0.005 0.000 2.733 152 G HA2 -0.241 3.719 3.960 0.000 0.000 0.213 152 G HA3 -0.241 3.719 3.960 0.000 0.000 0.213 152 G C 1.238 176.145 174.900 0.011 0.000 1.351 152 G CA 0.899 46.003 45.100 0.008 0.000 0.853 152 G HN 0.395 nan 8.290 nan 0.000 0.590 153 S N 0.426 116.133 115.700 0.011 0.000 2.425 153 S HA -0.297 4.173 4.470 0.000 0.000 0.256 153 S C 2.267 176.878 174.600 0.018 0.000 1.101 153 S CA 1.967 60.176 58.200 0.014 0.000 1.188 153 S CB -1.179 62.029 63.200 0.013 0.000 1.085 153 S HN 0.208 nan 8.310 nan 0.000 0.439 154 V N 1.830 121.754 119.914 0.017 0.000 2.227 154 V HA -0.263 3.857 4.120 0.000 0.000 0.249 154 V C 2.428 178.539 176.094 0.028 0.000 1.046 154 V CA 2.204 64.517 62.300 0.021 0.000 1.015 154 V CB -1.141 30.690 31.823 0.013 0.000 0.648 154 V HN 0.440 nan 8.190 nan 0.000 0.460 155 V N -0.211 119.716 119.914 0.022 0.000 2.233 155 V HA -0.395 3.725 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 2.662 64.979 62.300 0.027 0.000 1.054 155 V CB -0.740 31.093 31.823 0.017 0.000 0.664 155 V HN 0.734 nan 8.190 nan 0.000 0.453 156 E N 0.034 120.252 120.200 0.030 0.000 2.068 156 E HA -0.290 4.060 4.350 0.000 0.000 0.207 156 E C 2.193 178.817 176.600 0.041 0.000 1.032 156 E CA 2.258 58.677 56.400 0.031 0.000 0.839 156 E CB -0.951 28.763 29.700 0.022 0.000 0.758 156 E HN 0.576 nan 8.360 nan 0.000 0.457 157 A N 1.357 124.202 122.820 0.041 0.000 1.873 157 A HA -0.269 4.051 4.320 0.000 0.000 0.219 157 A C 2.283 179.914 177.584 0.078 0.000 1.269 157 A CA 2.472 54.538 52.037 0.048 0.000 0.671 157 A CB -1.163 17.866 19.000 0.047 0.000 0.842 157 A HN 0.367 nan 8.150 nan 0.000 0.460 158 L N -0.364 120.930 121.223 0.119 0.000 2.034 158 L HA -0.232 4.108 4.340 0.000 0.000 0.217 158 L C 2.755 179.741 176.870 0.193 0.000 1.077 158 L CA 2.159 57.142 54.840 0.238 0.000 0.769 158 L CB -1.715 40.467 42.059 0.204 0.000 0.890 158 L HN 0.320 nan 8.230 nan 0.000 0.435 159 V N -0.198 119.786 119.914 0.118 0.000 2.287 159 V HA -0.217 3.903 4.120 0.000 0.000 0.248 159 V C 2.669 178.788 176.094 0.042 0.000 1.053 159 V CA 1.729 64.077 62.300 0.081 0.000 1.027 159 V CB -1.625 30.229 31.823 0.052 0.000 0.646 159 V HN 0.546 nan 8.190 nan 0.000 0.447 160 G N 1.005 109.825 108.800 0.033 0.000 2.586 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 160 G C 1.379 176.268 174.900 -0.019 0.000 1.216 160 G CA 1.181 46.286 45.100 0.008 0.000 0.786 160 G HN 0.486 nan 8.290 nan 0.000 0.583 161 L N 0.985 122.191 121.223 -0.028 0.000 2.651 161 L HA 0.090 4.430 4.340 0.000 0.000 0.236 161 L C 2.141 178.896 176.870 -0.191 0.000 1.173 161 L CA 0.965 55.741 54.840 -0.106 0.000 0.843 161 L CB -1.070 40.916 42.059 -0.122 0.000 0.964 161 L HN 0.575 nan 8.230 nan 0.000 0.454 162 G N -1.197 107.533 108.800 -0.115 0.000 2.176 162 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 162 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 162 G C 0.097 174.935 174.900 -0.103 0.000 0.986 162 G CA -0.511 44.517 45.100 -0.121 0.000 0.643 162 G HN 0.145 nan 8.290 nan 0.000 0.522 163 F N 1.479 121.427 119.950 -0.002 0.000 2.435 163 F HA 0.660 5.187 4.527 0.000 0.000 0.316 163 F C 1.069 176.868 175.800 -0.002 0.000 1.220 163 F CA -0.110 57.889 58.000 -0.002 0.000 1.241 163 F CB 0.884 39.883 39.000 -0.002 0.000 1.234 163 F HN 0.322 nan 8.300 nan 0.000 0.569 164 A N 1.185 124.165 122.820 0.267 0.000 2.310 164 A HA 0.720 5.040 4.320 0.000 0.000 0.299 164 A C -0.053 177.585 177.584 0.090 0.000 1.147 164 A CA -0.156 51.958 52.037 0.127 0.000 0.818 164 A CB 0.197 19.252 19.000 0.092 0.000 1.096 164 A HN 0.948 nan 8.150 nan 0.000 0.495 165 A N 1.591 124.446 122.820 0.058 0.000 2.256 165 A HA 0.494 4.814 4.320 0.000 0.000 0.276 165 A C 0.831 178.425 177.584 0.016 0.000 1.259 165 A CA 0.242 52.299 52.037 0.033 0.000 0.813 165 A CB -0.290 18.725 19.000 0.026 0.000 1.200 165 A HN 1.385 nan 8.150 nan 0.000 0.506 166 K N -1.628 118.774 120.400 0.003 0.000 3.003 166 K HA -0.299 4.021 4.320 0.000 0.000 0.257 166 K C 0.239 176.832 176.600 -0.013 0.000 0.958 166 K CA 1.342 57.626 56.287 -0.005 0.000 0.707 166 K CB -1.336 31.165 32.500 0.001 0.000 1.279 166 K HN 0.867 nan 8.250 nan 0.000 0.479 167 Q N -2.239 117.544 119.800 -0.027 0.000 1.527 167 Q HA 0.183 4.523 4.340 0.000 0.000 0.160 167 Q C 1.246 177.178 176.000 -0.113 0.000 0.633 167 Q CA 0.802 56.570 55.803 -0.058 0.000 0.681 167 Q CB -0.406 28.318 28.738 -0.024 0.000 1.163 167 Q HN 0.190 nan 8.270 nan 0.000 0.361 168 A N 1.885 124.666 122.820 -0.065 0.000 1.826 168 A HA -0.082 4.238 4.320 0.000 0.000 0.214 168 A C 1.777 179.315 177.584 -0.076 0.000 1.212 168 A CA 1.618 53.609 52.037 -0.077 0.000 0.605 168 A CB -0.813 18.194 19.000 0.012 0.000 0.861 168 A HN 0.564 nan 8.150 nan 0.000 0.447 169 E N 0.805 120.982 120.200 -0.039 0.000 2.108 169 E HA -0.254 4.096 4.350 0.000 0.000 0.203 169 E C 0.383 176.956 176.600 -0.046 0.000 1.022 169 E CA 1.394 57.775 56.400 -0.033 0.000 0.823 169 E CB -0.615 29.073 29.700 -0.019 0.000 0.744 169 E HN 0.703 nan 8.360 nan 0.000 0.456 170 E N 0.559 120.727 120.200 -0.053 0.000 1.858 170 E HA 0.220 4.570 4.350 0.000 0.000 0.278 170 E C -0.075 176.475 176.600 -0.084 0.000 1.172 170 E CA 0.249 56.615 56.400 -0.057 0.000 1.127 170 E CB 0.351 30.020 29.700 -0.051 0.000 1.084 170 E HN 0.440 nan 8.360 nan 0.000 0.455 171 A N 1.124 123.898 122.820 -0.078 0.000 3.521 171 A HA -0.126 4.194 4.320 0.000 0.000 0.195 171 A C 1.761 179.304 177.584 -0.069 0.000 1.335 171 A CA 0.211 52.191 52.037 -0.094 0.000 1.205 171 A CB -0.523 18.381 19.000 -0.160 0.000 0.861 171 A HN 0.412 nan 8.150 nan 0.000 0.397 172 T N 1.119 115.636 114.554 -0.061 0.000 2.545 172 T HA -0.138 4.212 4.350 0.000 0.000 0.261 172 T C 1.446 176.128 174.700 -0.029 0.000 1.097 172 T CA 1.657 63.734 62.100 -0.038 0.000 1.189 172 T CB -0.625 68.227 68.868 -0.027 0.000 0.863 172 T HN 0.467 nan 8.240 nan 0.000 0.405 173 D N 0.936 121.320 120.400 -0.027 0.000 2.177 173 D HA -0.220 4.420 4.640 0.000 0.000 0.189 173 D C 2.192 178.479 176.300 -0.022 0.000 1.002 173 D CA 1.780 55.767 54.000 -0.021 0.000 0.845 173 D CB -0.757 40.031 40.800 -0.021 0.000 0.960 173 D HN 0.501 nan 8.370 nan 0.000 0.447 174 Q N 0.382 120.165 119.800 -0.028 0.000 2.274 174 Q HA -0.249 4.091 4.340 0.000 0.000 0.217 174 Q C 2.023 178.010 176.000 -0.022 0.000 1.008 174 Q CA 2.262 58.049 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 0.203 nan 8.270 nan 0.000 0.416 175 V N 0.216 120.116 119.914 -0.023 0.000 2.232 175 V HA -0.247 3.873 4.120 0.000 0.000 0.239 175 V C 2.200 178.286 176.094 -0.013 0.000 1.040 175 V CA 1.518 63.808 62.300 -0.017 0.000 0.996 175 V CB -1.076 30.737 31.823 -0.017 0.000 0.638 175 V HN 0.562 nan 8.190 nan 0.000 0.453 176 L N 1.163 122.379 121.223 -0.012 0.000 2.085 176 L HA -0.239 4.102 4.340 0.000 0.000 0.218 176 L C 1.059 177.923 176.870 -0.009 0.000 1.080 176 L CA 2.078 56.913 54.840 -0.009 0.000 0.776 176 L CB -1.136 40.919 42.059 -0.008 0.000 0.891 176 L HN 0.406 nan 8.230 nan 0.000 0.437 177 D N 0.374 120.767 120.400 -0.010 0.000 2.885 177 D HA 0.369 5.009 4.640 0.000 0.000 0.234 177 D C 1.196 177.491 176.300 -0.010 0.000 1.129 177 D CA 0.918 54.913 54.000 -0.010 0.000 0.991 177 D CB -0.180 40.613 40.800 -0.011 0.000 1.137 177 D HN 0.582 nan 8.370 nan 0.000 0.459 178 G N -0.044 108.751 108.800 -0.008 0.000 4.378 178 G HA2 -0.111 3.849 3.960 0.000 0.000 0.191 178 G HA3 -0.111 3.849 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 -0.503 44.592 45.100 -0.008 0.000 0.826 178 G HN 0.265 nan 8.290 nan 0.000 0.464 188 T N 0.995 115.553 114.554 0.005 0.000 3.083 188 T HA -0.295 4.055 4.350 0.000 0.000 0.250 188 T C 1.614 176.319 174.700 0.008 0.000 1.037 188 T CA 3.529 65.633 62.100 0.007 0.000 1.182 188 T CB -0.244 68.628 68.868 0.008 0.000 0.782 188 T HN 1.290 nan 8.240 nan 0.000 0.533 189 S N -0.270 115.434 115.700 0.008 0.000 2.641 189 S HA 0.082 4.552 4.470 0.000 0.000 0.239 189 S C 2.196 176.801 174.600 0.008 0.000 1.081 189 S CA 0.638 58.844 58.200 0.009 0.000 0.904 189 S CB -0.147 63.058 63.200 0.009 0.000 0.803 189 S HN 0.701 nan 8.310 nan 0.000 0.510 190 S N 3.178 118.882 115.700 0.006 0.000 2.423 190 S HA -0.102 4.368 4.470 0.000 0.000 0.238 190 S C 1.731 176.334 174.600 0.005 0.000 1.028 190 S CA 0.883 59.086 58.200 0.005 0.000 1.000 190 S CB -0.782 62.420 63.200 0.003 0.000 0.797 190 S HN 0.625 nan 8.310 nan 0.000 0.487 191 A N 3.126 125.949 122.820 0.005 0.000 2.243 191 A HA 0.229 4.549 4.320 0.000 0.000 0.195 191 A C 1.948 179.537 177.584 0.007 0.000 1.405 191 A CA 0.984 53.023 52.037 0.004 0.000 0.651 191 A CB -1.432 17.570 19.000 0.004 0.000 1.010 191 A HN 0.508 nan 8.150 nan 0.000 0.506 192 L N 0.287 121.518 121.223 0.012 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 0.024 0.000 1.138 192 L CA 3.031 57.884 54.840 0.022 0.000 0.841 192 L CB -1.289 40.786 42.059 0.026 0.000 0.979 192 L HN 0.643 nan 8.230 nan 0.000 0.435 193 R N -1.078 119.434 120.500 0.020 0.000 2.261 193 R HA -0.138 4.202 4.340 0.000 0.000 0.236 193 R C 1.866 178.175 176.300 0.015 0.000 1.141 193 R CA 1.107 57.219 56.100 0.020 0.000 1.001 193 R CB -0.635 29.674 30.300 0.014 0.000 0.866 193 R HN 0.638 nan 8.270 nan 0.000 0.468 194 A N 1.690 124.516 122.820 0.009 0.000 1.864 194 A HA 0.182 4.503 4.320 0.000 0.000 0.213 194 A C 2.452 180.034 177.584 -0.004 0.000 1.266 194 A CA 0.784 52.822 52.037 0.002 0.000 0.612 194 A CB -0.894 18.104 19.000 -0.003 0.000 0.940 194 A HN 0.266 nan 8.150 nan 0.000 0.463 195 A N 0.340 123.154 122.820 -0.010 0.000 1.882 195 A HA -0.257 4.063 4.320 0.000 0.000 0.220 195 A C 2.169 179.735 177.584 -0.031 0.000 1.253 195 A CA 2.207 54.225 52.037 -0.032 0.000 0.664 195 A CB -1.285 17.695 19.000 -0.034 0.000 0.838 195 A HN 0.590 nan 8.150 nan 0.000 0.460 196 L N -0.484 120.752 121.223 0.021 0.000 2.042 196 L HA -0.202 4.138 4.340 0.000 0.000 0.210 196 L C 2.795 179.691 176.870 0.042 0.000 1.076 196 L CA 1.690 56.575 54.840 0.075 0.000 0.749 196 L CB -0.869 41.270 42.059 0.133 0.000 0.893 196 L HN 0.527 nan 8.230 nan 0.000 0.432 197 S N 0.137 115.853 115.700 0.026 0.000 2.402 197 S HA -0.218 4.252 4.470 0.000 0.000 0.233 197 S C 1.867 176.468 174.600 0.002 0.000 1.030 197 S CA 1.467 59.677 58.200 0.016 0.000 1.003 197 S CB -0.204 63.001 63.200 0.009 0.000 0.813 197 S HN 0.402 nan 8.310 nan 0.000 0.477 198 L N 0.418 121.631 121.223 -0.015 0.000 1.995 198 L HA 0.095 4.435 4.340 0.000 0.000 0.206 198 L C 1.975 178.821 176.870 -0.041 0.000 1.098 198 L CA 1.336 56.157 54.840 -0.033 0.000 0.762 198 L CB -0.544 41.484 42.059 -0.052 0.000 0.900 198 L HN 0.298 nan 8.230 nan 0.000 0.441 199 L N 0.945 122.115 121.223 -0.089 0.000 2.502 199 L HA -0.246 4.094 4.340 0.000 0.000 0.224 199 L C 2.143 179.018 176.870 0.007 0.000 1.131 199 L CA 1.412 56.182 54.840 -0.117 0.000 0.789 199 L CB -1.338 40.532 42.059 -0.315 0.000 0.907 199 L HN 0.491 nan 8.230 nan 0.000 0.445 200 G N -1.219 107.598 108.800 0.028 0.000 2.848 200 G HA2 -0.133 3.827 3.960 0.000 0.000 0.208 200 G HA3 -0.133 3.827 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 0.445 45.573 45.100 0.047 0.000 0.789 200 G HN 0.424 nan 8.290 nan 0.000 0.531 201 K N -0.248 120.156 120.400 0.008 0.000 2.227 201 K HA -0.314 4.006 4.320 0.000 0.000 0.199 201 K C 0.215 176.819 176.600 0.008 0.000 0.720 201 K CA 2.331 58.619 56.287 0.002 0.000 1.122 201 K CB -1.306 31.194 32.500 -0.000 0.000 0.940 201 K HN 0.274 nan 8.250 nan 0.000 0.659 202 T N 2.826 117.389 114.554 0.013 0.000 2.811 202 T HA 0.268 4.618 4.350 0.000 0.000 0.309 202 T C -0.399 174.311 174.700 0.017 0.000 1.005 202 T CA -0.626 61.482 62.100 0.013 0.000 0.955 202 T CB 1.040 69.915 68.868 0.013 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