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 3ijf_1_X DATA FIRST_RESID 3 DATA SEQUENCE DVDWNMLRGN ATQAAAGAYV PYSRFAVGAA ALVDDGRVVT GCNVENVSYG DATA SEQUENCE LTLCAECAVV CALHSTGGGR LLALACVDGH GSVLMPCGRC RQVLLEHGGS DATA SEQUENCE ELLIDHPVRP RRLGDLLPDA FGL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.235 176.300 -0.108 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 3 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 4 V N 2.151 121.965 119.914 -0.167 0.000 2.384 4 V HA 0.399 4.518 4.120 -0.001 0.000 0.287 4 V C -0.667 175.180 176.094 -0.412 0.000 1.020 4 V CA -0.719 61.326 62.300 -0.425 0.000 0.850 4 V CB 1.581 32.901 31.823 -0.839 0.000 0.987 4 V HN 0.170 nan 8.190 nan 0.000 0.436 5 D N 3.937 124.147 120.400 -0.316 0.000 2.435 5 D HA 0.092 4.731 4.640 -0.001 0.000 0.230 5 D C 0.600 176.797 176.300 -0.171 0.000 1.215 5 D CA -0.099 53.804 54.000 -0.163 0.000 0.947 5 D CB 0.402 41.143 40.800 -0.098 0.000 1.048 5 D HN 0.575 nan 8.370 nan 0.000 0.512 6 W N 2.477 123.782 121.300 0.009 0.000 2.425 6 W HA -0.076 4.586 4.660 0.004 0.000 0.277 6 W C 2.317 178.839 176.519 0.005 0.000 1.231 6 W CA 0.034 57.385 57.345 0.010 0.000 1.248 6 W CB -0.159 29.313 29.460 0.019 0.000 1.117 6 W HN 0.411 nan 8.180 nan 0.000 0.568 7 N N 0.694 119.516 118.700 0.204 0.000 2.120 7 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 7 N C 1.833 177.387 175.510 0.073 0.000 1.024 7 N CA 1.535 54.658 53.050 0.121 0.000 0.852 7 N CB -0.371 38.166 38.487 0.084 0.000 1.003 7 N HN 0.088 nan 8.380 nan 0.000 0.424 8 M N 1.236 120.859 119.600 0.039 0.000 2.067 8 M HA -0.111 4.368 4.480 -0.001 0.000 0.260 8 M C 2.081 178.385 176.300 0.007 0.000 1.069 8 M CA 1.068 56.371 55.300 0.004 0.000 1.117 8 M CB -0.895 31.688 32.600 -0.030 0.000 1.334 8 M HN 0.190 nan 8.290 nan 0.000 0.407 9 L N -0.329 120.894 121.223 -0.000 0.000 2.012 9 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 9 L C 2.796 179.714 176.870 0.080 0.000 1.073 9 L CA 1.554 56.404 54.840 0.016 0.000 0.748 9 L CB -0.673 41.374 42.059 -0.021 0.000 0.891 9 L HN 0.409 nan 8.230 nan 0.000 0.431 10 R N -0.241 120.339 120.500 0.133 0.000 2.096 10 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 10 R C 2.181 178.512 176.300 0.051 0.000 1.127 10 R CA 1.404 57.567 56.100 0.105 0.000 0.968 10 R CB -0.358 30.008 30.300 0.110 0.000 0.861 10 R HN 0.431 nan 8.270 nan 0.000 0.440 11 G N 0.019 108.844 108.800 0.041 0.000 2.402 11 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 11 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 11 G C 1.060 175.965 174.900 0.010 0.000 1.162 11 G CA 0.854 45.966 45.100 0.019 0.000 0.777 11 G HN 0.371 nan 8.290 nan 0.000 0.539 12 N N 0.830 119.535 118.700 0.010 0.000 2.166 12 N HA -0.002 4.738 4.740 -0.001 0.000 0.186 12 N C 2.423 177.936 175.510 0.005 0.000 1.019 12 N CA 1.205 54.256 53.050 0.002 0.000 0.856 12 N CB -0.159 38.324 38.487 -0.005 0.000 0.993 12 N HN 0.337 nan 8.380 nan 0.000 0.426 13 A N 0.059 122.889 122.820 0.016 0.000 1.902 13 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 13 A C 2.237 179.820 177.584 -0.000 0.000 1.181 13 A CA 1.826 53.872 52.037 0.015 0.000 0.623 13 A CB -1.045 17.974 19.000 0.032 0.000 0.818 13 A HN 0.258 nan 8.150 nan 0.000 0.443 14 T N 0.032 114.586 114.554 -0.001 0.000 2.708 14 T HA -0.210 4.139 4.350 -0.001 0.000 0.266 14 T C 2.135 176.826 174.700 -0.015 0.000 1.037 14 T CA 1.511 63.604 62.100 -0.012 0.000 1.146 14 T CB -0.350 68.513 68.868 -0.008 0.000 0.865 14 T HN 0.660 nan 8.240 nan 0.000 0.435 15 Q N 1.646 121.440 119.800 -0.010 0.000 2.045 15 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 15 Q C 2.465 178.458 176.000 -0.012 0.000 0.991 15 Q CA 2.205 58.002 55.803 -0.011 0.000 0.851 15 Q CB -0.558 28.174 28.738 -0.009 0.000 0.911 15 Q HN 0.502 nan 8.270 nan 0.000 0.418 16 A N 1.119 123.933 122.820 -0.009 0.000 1.933 16 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 16 A C 2.408 179.985 177.584 -0.012 0.000 1.175 16 A CA 1.969 54.002 52.037 -0.008 0.000 0.628 16 A CB -0.940 18.058 19.000 -0.003 0.000 0.814 16 A HN 0.625 nan 8.150 nan 0.000 0.444 17 A N -0.084 122.722 122.820 -0.023 0.000 2.024 17 A HA 0.103 4.422 4.320 -0.001 0.000 0.220 17 A C 2.400 179.963 177.584 -0.035 0.000 1.164 17 A CA 1.971 53.983 52.037 -0.042 0.000 0.643 17 A CB -0.878 18.085 19.000 -0.062 0.000 0.806 17 A HN 1.122 nan 8.150 nan 0.000 0.451 18 A N -0.688 122.117 122.820 -0.024 0.000 2.019 18 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 18 A C 2.184 179.764 177.584 -0.006 0.000 1.164 18 A CA 1.675 53.702 52.037 -0.018 0.000 0.644 18 A CB -0.979 18.012 19.000 -0.016 0.000 0.805 18 A HN 0.764 nan 8.150 nan 0.000 0.449 19 G N -0.843 107.958 108.800 0.001 0.000 2.813 19 G HA2 0.360 4.319 3.960 -0.001 0.000 0.209 19 G HA3 0.360 4.319 3.960 -0.001 0.000 0.209 19 G C 0.721 175.646 174.900 0.042 0.000 1.150 19 G CA 0.493 45.604 45.100 0.019 0.000 0.785 19 G HN 0.797 nan 8.290 nan 0.000 0.535 20 A N 0.113 122.948 122.820 0.026 0.000 2.565 20 A HA 0.298 4.617 4.320 -0.001 0.000 0.237 20 A C -0.611 177.027 177.584 0.090 0.000 1.053 20 A CA -0.046 52.016 52.037 0.042 0.000 0.755 20 A CB -0.089 18.902 19.000 -0.015 0.000 0.980 20 A HN 0.444 nan 8.150 nan 0.000 0.506 21 Y N 3.598 123.897 120.300 -0.002 0.000 2.595 21 Y HA 0.446 4.995 4.550 -0.002 0.000 0.336 21 Y C 0.208 176.119 175.900 0.018 0.000 0.996 21 Y CA -0.564 57.538 58.100 0.005 0.000 1.260 21 Y CB 1.089 39.562 38.460 0.022 0.000 1.108 21 Y HN 0.705 nan 8.280 nan 0.000 0.509 22 V N 5.517 125.230 119.914 -0.335 0.000 2.656 22 V HA 0.374 4.493 4.120 -0.001 0.000 0.312 22 V C -2.454 173.424 176.094 -0.360 0.000 1.181 22 V CA -1.140 61.010 62.300 -0.250 0.000 1.250 22 V CB 0.686 32.458 31.823 -0.086 0.000 1.468 22 V HN 0.587 nan 8.190 nan 0.000 0.651 23 P HA -0.021 nan 4.420 nan 0.000 0.229 23 P C 0.779 177.722 177.300 -0.594 0.000 1.160 23 P CA 1.177 63.880 63.100 -0.662 0.000 0.777 23 P CB 0.231 31.395 31.700 -0.892 0.000 0.814 24 Y N 0.856 121.056 120.300 -0.166 0.000 2.266 24 Y HA -0.035 4.514 4.550 -0.002 0.000 0.294 24 Y C 2.955 178.803 175.900 -0.085 0.000 1.127 24 Y CA 1.489 59.534 58.100 -0.090 0.000 1.140 24 Y CB -0.849 37.505 38.460 -0.176 0.000 1.071 24 Y HN 0.012 nan 8.280 nan 0.000 0.525 25 S N -0.685 115.019 115.700 0.008 0.000 2.470 25 S HA 0.040 4.509 4.470 -0.001 0.000 0.222 25 S C 0.987 175.618 174.600 0.051 0.000 1.024 25 S CA -0.015 58.197 58.200 0.020 0.000 0.931 25 S CB 0.025 63.239 63.200 0.023 0.000 0.791 25 S HN 0.316 nan 8.310 nan 0.000 0.513 26 R N -0.454 120.047 120.500 0.002 0.000 3.875 26 R HA -0.163 4.176 4.340 -0.001 0.000 0.321 26 R C -0.731 175.614 176.300 0.074 0.000 1.196 26 R CA 0.888 56.989 56.100 0.001 0.000 0.868 26 R CB -2.775 27.528 30.300 0.005 0.000 1.333 26 R HN 0.624 nan 8.270 nan 0.000 0.522 27 F N 1.109 121.021 119.950 -0.063 0.000 2.307 27 F HA 0.562 5.088 4.527 -0.003 0.000 0.369 27 F C 0.511 176.288 175.800 -0.039 0.000 1.076 27 F CA -0.736 57.233 58.000 -0.052 0.000 1.149 27 F CB 0.682 39.648 39.000 -0.057 0.000 1.410 27 F HN 0.159 nan 8.300 nan 0.000 0.481 28 A N 4.605 127.205 122.820 -0.366 0.000 2.440 28 A HA 0.595 4.914 4.320 -0.001 0.000 0.251 28 A C -0.862 176.442 177.584 -0.468 0.000 1.089 28 A CA -0.240 51.615 52.037 -0.304 0.000 0.779 28 A CB 0.356 19.248 19.000 -0.180 0.000 1.022 28 A HN 0.546 nan 8.150 nan 0.000 0.492 29 V N 1.877 121.647 119.914 -0.240 0.000 2.638 29 V HA 0.723 4.842 4.120 -0.001 0.000 0.306 29 V C 0.588 176.637 176.094 -0.075 0.000 1.052 29 V CA -0.012 62.185 62.300 -0.171 0.000 0.885 29 V CB 1.909 33.700 31.823 -0.053 0.000 0.999 29 V HN 1.271 nan 8.190 nan 0.000 0.424 30 G N 2.135 110.900 108.800 -0.058 0.000 2.498 30 G HA2 0.893 4.852 3.960 -0.001 0.000 0.312 30 G HA3 0.893 4.852 3.960 -0.001 0.000 0.312 30 G C -0.981 173.919 174.900 0.001 0.000 1.230 30 G CA -0.291 44.795 45.100 -0.022 0.000 0.968 30 G HN 1.198 nan 8.290 nan 0.000 0.481 31 A N -0.601 122.227 122.820 0.012 0.000 2.539 31 A HA 0.997 5.316 4.320 -0.001 0.000 0.296 31 A C -0.557 177.040 177.584 0.023 0.000 1.073 31 A CA -0.164 51.890 52.037 0.028 0.000 0.700 31 A CB 1.837 20.860 19.000 0.038 0.000 1.296 31 A HN 2.252 nan 8.150 nan 0.000 0.405 32 A N 0.007 122.847 122.820 0.033 0.000 2.488 32 A HA 0.922 5.241 4.320 -0.001 0.000 0.298 32 A C -0.487 177.109 177.584 0.020 0.000 1.044 32 A CA 0.140 52.187 52.037 0.017 0.000 0.693 32 A CB 1.312 20.318 19.000 0.011 0.000 1.272 32 A HN 2.538 nan 8.150 nan 0.000 0.402 33 A N 1.670 124.486 122.820 -0.007 0.000 2.435 33 A HA 0.752 5.071 4.320 -0.001 0.000 0.304 33 A C -1.066 176.484 177.584 -0.057 0.000 1.064 33 A CA -0.463 51.563 52.037 -0.018 0.000 0.727 33 A CB 1.242 20.243 19.000 0.001 0.000 1.284 33 A HN 1.198 nan 8.150 nan 0.000 0.415 34 L N 3.258 124.426 121.223 -0.091 0.000 2.276 34 L HA 0.567 4.906 4.340 -0.001 0.000 0.286 34 L C -0.113 176.711 176.870 -0.077 0.000 1.061 34 L CA -0.390 54.385 54.840 -0.108 0.000 0.807 34 L CB 1.183 43.135 42.059 -0.178 0.000 1.177 34 L HN 0.712 nan 8.230 nan 0.000 0.429 35 V N 4.370 124.243 119.914 -0.069 0.000 3.109 35 V HA 0.262 4.382 4.120 -0.001 0.000 0.317 35 V C 0.926 176.989 176.094 -0.052 0.000 1.074 35 V CA -0.181 62.085 62.300 -0.057 0.000 1.033 35 V CB 1.765 33.547 31.823 -0.068 0.000 1.111 35 V HN 0.908 nan 8.190 nan 0.000 0.458 36 D N 1.381 121.757 120.400 -0.039 0.000 2.309 36 D HA -0.169 4.470 4.640 -0.001 0.000 0.212 36 D C 0.959 177.239 176.300 -0.033 0.000 0.968 36 D CA 1.441 55.422 54.000 -0.031 0.000 0.882 36 D CB -0.383 40.407 40.800 -0.017 0.000 0.918 36 D HN 0.849 nan 8.370 nan 0.000 0.503 37 D N -1.210 119.168 120.400 -0.037 0.000 2.340 37 D HA 0.160 4.799 4.640 -0.001 0.000 0.217 37 D C 1.672 177.949 176.300 -0.039 0.000 1.081 37 D CA 0.489 54.468 54.000 -0.034 0.000 0.842 37 D CB -0.082 40.699 40.800 -0.031 0.000 0.934 37 D HN 0.320 nan 8.370 nan 0.000 0.511 38 G N 1.367 110.138 108.800 -0.048 0.000 2.199 38 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 38 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 38 G C 0.415 175.281 174.900 -0.056 0.000 0.982 38 G CA 0.186 45.253 45.100 -0.055 0.000 0.632 38 G HN 0.750 nan 8.290 nan 0.000 0.529 39 R N -0.256 120.213 120.500 -0.052 0.000 2.615 39 R HA 0.699 5.038 4.340 -0.001 0.000 0.270 39 R C 0.119 176.385 176.300 -0.057 0.000 1.081 39 R CA -0.103 55.967 56.100 -0.050 0.000 1.154 39 R CB 1.658 31.931 30.300 -0.045 0.000 1.063 39 R HN 0.891 nan 8.270 nan 0.000 0.519 40 V N 2.055 121.937 119.914 -0.053 0.000 2.555 40 V HA 0.627 4.746 4.120 -0.001 0.000 0.302 40 V C -0.377 175.692 176.094 -0.043 0.000 1.038 40 V CA -0.644 61.624 62.300 -0.053 0.000 0.887 40 V CB 1.658 33.447 31.823 -0.057 0.000 0.991 40 V HN 0.734 nan 8.190 nan 0.000 0.434 41 V N 3.127 123.016 119.914 -0.042 0.000 2.715 41 V HA 0.979 5.098 4.120 -0.001 0.000 0.310 41 V C 0.034 176.113 176.094 -0.024 0.000 1.054 41 V CA 0.232 62.510 62.300 -0.036 0.000 0.928 41 V CB 1.348 33.142 31.823 -0.049 0.000 1.007 41 V HN 1.266 nan 8.190 nan 0.000 0.437 42 T N 0.001 114.544 114.554 -0.017 0.000 2.907 42 T HA 0.966 5.315 4.350 -0.001 0.000 0.290 42 T C -0.069 174.628 174.700 -0.004 0.000 1.066 42 T CA -0.286 61.809 62.100 -0.008 0.000 1.012 42 T CB 1.767 70.631 68.868 -0.007 0.000 1.184 42 T HN 1.862 nan 8.240 nan 0.000 0.522 43 G N -0.655 108.147 108.800 0.003 0.000 2.720 43 G HA2 0.586 4.545 3.960 -0.001 0.000 0.295 43 G HA3 0.586 4.545 3.960 -0.001 0.000 0.295 43 G C -0.743 174.164 174.900 0.011 0.000 1.437 43 G CA -0.402 44.703 45.100 0.009 0.000 0.886 43 G HN 1.517 nan 8.290 nan 0.000 0.509 44 C N 0.019 119.328 119.300 0.016 0.000 2.802 44 C HA 0.773 5.233 4.460 -0.001 0.000 0.307 44 C C 0.226 175.237 174.990 0.034 0.000 1.222 44 C CA -1.604 57.425 59.018 0.017 0.000 1.580 44 C CB 1.197 28.946 27.740 0.015 0.000 2.119 44 C HN 0.702 nan 8.230 nan 0.000 0.479 45 N N 0.673 119.393 118.700 0.033 0.000 2.131 45 N HA 0.172 4.911 4.740 -0.001 0.000 0.276 45 N C -0.656 174.912 175.510 0.098 0.000 1.295 45 N CA 0.498 53.581 53.050 0.056 0.000 0.818 45 N CB 0.280 38.786 38.487 0.032 0.000 1.049 45 N HN 0.686 nan 8.380 nan 0.000 0.484 46 V N 3.433 123.419 119.914 0.121 0.000 2.462 46 V HA 0.223 4.342 4.120 -0.001 0.000 0.288 46 V C 0.143 176.375 176.094 0.230 0.000 1.020 46 V CA -0.769 61.657 62.300 0.210 0.000 0.857 46 V CB 1.335 33.240 31.823 0.136 0.000 1.013 46 V HN 0.586 nan 8.190 nan 0.000 0.431 47 E N 3.336 123.732 120.200 0.327 0.000 2.345 47 E HA 0.401 4.750 4.350 -0.001 0.000 0.259 47 E C -0.397 176.442 176.600 0.399 0.000 1.117 47 E CA -0.413 56.141 56.400 0.258 0.000 0.913 47 E CB 1.215 31.045 29.700 0.217 0.000 1.057 47 E HN 0.635 nan 8.360 nan 0.000 0.432 48 N N 0.105 118.904 118.700 0.165 0.000 2.284 48 N HA 0.077 4.816 4.740 -0.001 0.000 0.289 48 N C 0.662 176.029 175.510 -0.239 0.000 1.179 48 N CA -0.283 52.836 53.050 0.115 0.000 0.774 48 N CB 2.024 40.559 38.487 0.080 0.000 1.548 48 N HN 0.259 nan 8.380 nan 0.000 0.473 49 V N 0.067 119.865 119.914 -0.194 0.000 2.469 49 V HA -0.068 4.052 4.120 -0.001 0.000 0.251 49 V C 1.271 177.277 176.094 -0.148 0.000 1.064 49 V CA 1.162 63.268 62.300 -0.322 0.000 1.066 49 V CB -0.753 31.058 31.823 -0.019 0.000 0.667 49 V HN 0.555 nan 8.190 nan 0.000 0.461 50 S N -0.575 115.096 115.700 -0.048 0.000 2.411 50 S HA 0.307 4.776 4.470 -0.001 0.000 0.304 50 S C 0.815 175.462 174.600 0.078 0.000 1.098 50 S CA -0.633 57.559 58.200 -0.014 0.000 1.068 50 S CB -0.148 63.049 63.200 -0.005 0.000 1.032 50 S HN 0.394 nan 8.310 nan 0.000 0.511 51 Y N 3.696 123.901 120.300 -0.158 0.000 2.151 51 Y HA -0.093 4.456 4.550 -0.002 0.000 0.284 51 Y C 2.509 178.373 175.900 -0.059 0.000 1.166 51 Y CA 1.410 59.434 58.100 -0.126 0.000 1.163 51 Y CB -1.090 37.311 38.460 -0.098 0.000 0.974 51 Y HN 0.744 nan 8.280 nan 0.000 0.511 52 G N -0.879 107.997 108.800 0.127 0.000 2.776 52 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.209 52 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.209 52 G C 1.315 176.244 174.900 0.048 0.000 1.145 52 G CA 0.256 45.398 45.100 0.070 0.000 0.791 52 G HN 0.385 nan 8.290 nan 0.000 0.530 53 L N 0.770 122.022 121.223 0.050 0.000 2.607 53 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 53 L C 1.604 178.502 176.870 0.047 0.000 1.123 53 L CA 0.002 54.866 54.840 0.041 0.000 0.890 53 L CB -0.231 41.850 42.059 0.036 0.000 1.103 53 L HN 0.188 nan 8.230 nan 0.000 0.468 54 T N 1.362 115.943 114.554 0.045 0.000 2.934 54 T HA 0.209 4.558 4.350 -0.001 0.000 0.306 54 T C -0.117 174.614 174.700 0.051 0.000 1.042 54 T CA -0.085 62.045 62.100 0.050 0.000 1.145 54 T CB 0.254 69.134 68.868 0.020 0.000 0.982 54 T HN 0.070 nan 8.240 nan 0.000 0.544 55 L N 4.851 126.112 121.223 0.063 0.000 2.276 55 L HA 0.383 4.723 4.340 -0.001 0.000 0.286 55 L C 0.616 177.521 176.870 0.058 0.000 1.061 55 L CA -1.010 53.863 54.840 0.055 0.000 0.807 55 L CB 0.972 43.063 42.059 0.052 0.000 1.177 55 L HN 0.746 nan 8.230 nan 0.000 0.429 56 C N 2.166 121.498 119.300 0.053 0.000 2.605 56 C HA 0.291 4.750 4.460 -0.001 0.000 0.404 56 C C 1.878 176.898 174.990 0.050 0.000 1.284 56 C CA -0.082 58.970 59.018 0.057 0.000 2.199 56 C CB 0.979 28.753 27.740 0.058 0.000 2.647 56 C HN 1.034 nan 8.230 nan 0.000 0.604 57 A N 2.104 124.953 122.820 0.048 0.000 1.908 57 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 57 A C 1.847 179.453 177.584 0.036 0.000 1.181 57 A CA 1.988 54.047 52.037 0.036 0.000 0.627 57 A CB -0.414 18.602 19.000 0.026 0.000 0.818 57 A HN 0.938 nan 8.150 nan 0.000 0.445 58 E N -0.932 119.295 120.200 0.046 0.000 2.208 58 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 58 E C 1.853 178.480 176.600 0.045 0.000 0.988 58 E CA 1.093 57.523 56.400 0.050 0.000 0.828 58 E CB -0.601 29.137 29.700 0.064 0.000 0.763 58 E HN 0.652 nan 8.360 nan 0.000 0.478 59 C N 0.662 119.989 119.300 0.046 0.000 2.466 59 C HA 0.051 4.510 4.460 -0.001 0.000 0.278 59 C C 2.838 177.842 174.990 0.023 0.000 1.288 59 C CA 0.644 59.685 59.018 0.040 0.000 1.722 59 C CB -0.964 26.803 27.740 0.045 0.000 2.017 59 C HN 0.562 nan 8.230 nan 0.000 0.488 60 A N 0.473 123.308 122.820 0.024 0.000 1.917 60 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 60 A C 2.291 179.877 177.584 0.003 0.000 1.182 60 A CA 2.266 54.313 52.037 0.015 0.000 0.633 60 A CB -0.879 18.133 19.000 0.019 0.000 0.819 60 A HN 0.362 nan 8.150 nan 0.000 0.448 61 V N -0.495 119.421 119.914 0.004 0.000 2.287 61 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 61 V C 2.580 178.652 176.094 -0.036 0.000 1.053 61 V CA 2.144 64.439 62.300 -0.010 0.000 1.027 61 V CB -0.665 31.161 31.823 0.005 0.000 0.646 61 V HN 0.397 nan 8.190 nan 0.000 0.447 62 V N -1.323 118.566 119.914 -0.042 0.000 2.427 62 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 62 V C 2.490 178.550 176.094 -0.056 0.000 1.051 62 V CA 2.096 64.328 62.300 -0.114 0.000 1.048 62 V CB -0.585 31.151 31.823 -0.145 0.000 0.666 62 V HN 0.657 nan 8.190 nan 0.000 0.456 63 C N 0.111 119.401 119.300 -0.017 0.000 2.432 63 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 63 C C 3.103 178.098 174.990 0.009 0.000 1.249 63 C CA 0.872 59.899 59.018 0.015 0.000 1.725 63 C CB -1.330 26.416 27.740 0.009 0.000 2.028 63 C HN 0.632 nan 8.230 nan 0.000 0.477 64 A N 0.318 123.128 122.820 -0.016 0.000 1.883 64 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 64 A C 2.040 179.587 177.584 -0.062 0.000 1.186 64 A CA 2.011 54.030 52.037 -0.029 0.000 0.624 64 A CB -0.813 18.170 19.000 -0.029 0.000 0.822 64 A HN 0.530 nan 8.150 nan 0.000 0.444 65 L N -0.488 120.668 121.223 -0.112 0.000 1.978 65 L HA -0.259 4.080 4.340 -0.001 0.000 0.218 65 L C 2.344 179.040 176.870 -0.290 0.000 1.075 65 L CA 2.621 57.325 54.840 -0.227 0.000 0.767 65 L CB -0.867 40.989 42.059 -0.339 0.000 0.890 65 L HN 0.564 nan 8.230 nan 0.000 0.434 66 H N -1.244 117.785 119.070 -0.070 0.000 2.502 66 H HA 0.082 4.636 4.556 -0.002 0.000 0.283 66 H C 2.288 177.602 175.328 -0.025 0.000 1.015 66 H CA 1.139 57.163 56.048 -0.040 0.000 1.298 66 H CB -0.064 29.672 29.762 -0.043 0.000 1.411 66 H HN 0.592 nan 8.280 nan 0.000 0.556 67 S N 0.523 116.256 115.700 0.054 0.000 2.603 67 S HA -0.056 4.414 4.470 -0.001 0.000 0.220 67 S C 1.616 176.218 174.600 0.004 0.000 0.967 67 S CA 0.753 58.972 58.200 0.031 0.000 0.920 67 S CB -0.292 62.921 63.200 0.021 0.000 0.773 67 S HN 0.416 nan 8.310 nan 0.000 0.529 68 T N -3.783 110.759 114.554 -0.020 0.000 3.182 68 T HA 0.631 4.981 4.350 -0.001 0.000 0.277 68 T C 1.155 175.834 174.700 -0.035 0.000 1.013 68 T CA 0.248 62.331 62.100 -0.029 0.000 0.900 68 T CB 0.289 69.134 68.868 -0.040 0.000 1.098 68 T HN 0.973 nan 8.240 nan 0.000 0.543 69 G N -0.080 108.703 108.800 -0.027 0.000 2.205 69 G HA2 0.312 4.272 3.960 -0.001 0.000 0.180 69 G HA3 0.312 4.272 3.960 -0.001 0.000 0.180 69 G C 0.932 175.811 174.900 -0.036 0.000 1.004 69 G CA 0.191 45.279 45.100 -0.019 0.000 0.670 69 G HN 1.625 nan 8.290 nan 0.000 0.496 70 G N -0.387 108.341 108.800 -0.120 0.000 2.569 70 G HA2 0.423 4.382 3.960 -0.001 0.000 0.259 70 G HA3 0.423 4.382 3.960 -0.001 0.000 0.259 70 G C 1.274 176.070 174.900 -0.173 0.000 1.263 70 G CA 1.553 46.496 45.100 -0.261 0.000 0.928 70 G HN 2.776 nan 8.290 nan 0.000 0.572 71 G N -2.028 106.714 108.800 -0.096 0.000 2.466 71 G HA2 0.425 4.384 3.960 -0.001 0.000 0.316 71 G HA3 0.425 4.384 3.960 -0.001 0.000 0.316 71 G C -0.585 174.302 174.900 -0.022 0.000 1.270 71 G CA 0.371 45.447 45.100 -0.041 0.000 0.982 71 G HN 1.395 nan 8.290 nan 0.000 0.506 72 R N -0.452 120.046 120.500 -0.003 0.000 2.532 72 R HA 0.595 4.934 4.340 -0.001 0.000 0.295 72 R C 0.125 176.431 176.300 0.010 0.000 0.968 72 R CA -0.854 55.262 56.100 0.027 0.000 0.916 72 R CB 1.132 31.448 30.300 0.028 0.000 1.124 72 R HN 0.526 nan 8.270 nan 0.000 0.463 73 L N 3.968 125.213 121.223 0.037 0.000 2.331 73 L HA 0.233 4.572 4.340 -0.001 0.000 0.278 73 L C 1.506 178.392 176.870 0.027 0.000 1.106 73 L CA -0.153 54.702 54.840 0.025 0.000 0.824 73 L CB 0.616 42.707 42.059 0.053 0.000 1.142 73 L HN 0.466 nan 8.230 nan 0.000 0.443 74 L N 2.852 124.075 121.223 -0.001 0.000 2.286 74 L HA 0.377 4.716 4.340 -0.001 0.000 0.203 74 L C 0.705 177.586 176.870 0.018 0.000 1.068 74 L CA 0.307 55.146 54.840 -0.001 0.000 0.811 74 L CB 0.115 42.150 42.059 -0.040 0.000 0.989 74 L HN 0.712 nan 8.230 nan 0.000 0.467 75 A N 0.228 123.034 122.820 -0.023 0.000 2.549 75 A HA 0.704 5.023 4.320 -0.001 0.000 0.297 75 A C -1.718 175.891 177.584 0.043 0.000 1.061 75 A CA -0.299 51.741 52.037 0.005 0.000 0.690 75 A CB 2.067 20.818 19.000 -0.416 0.000 1.287 75 A HN 0.045 nan 8.150 nan 0.000 0.402 76 L N 1.458 122.828 121.223 0.245 0.000 2.464 76 L HA 0.843 5.182 4.340 -0.001 0.000 0.266 76 L C -0.279 176.810 176.870 0.365 0.000 0.965 76 L CA -0.361 54.608 54.840 0.215 0.000 0.833 76 L CB 1.866 44.014 42.059 0.149 0.000 1.296 76 L HN 1.126 nan 8.230 nan 0.000 0.405 77 A N 3.937 126.930 122.820 0.288 0.000 2.317 77 A HA 0.689 5.009 4.320 -0.001 0.000 0.327 77 A C -0.956 176.701 177.584 0.121 0.000 1.178 77 A CA -0.457 51.722 52.037 0.237 0.000 0.817 77 A CB 1.254 20.405 19.000 0.251 0.000 1.189 77 A HN 0.811 nan 8.150 nan 0.000 0.489 78 C N 3.431 122.780 119.300 0.083 0.000 2.408 78 C HA 0.839 5.298 4.460 -0.001 0.000 0.321 78 C C -0.300 174.702 174.990 0.020 0.000 1.245 78 C CA 0.070 59.118 59.018 0.051 0.000 1.523 78 C CB 0.060 27.835 27.740 0.059 0.000 2.178 78 C HN 1.341 nan 8.230 nan 0.000 0.488 79 V N 3.619 123.532 119.914 -0.001 0.000 3.078 79 V HA 0.778 4.898 4.120 -0.001 0.000 0.311 79 V C -0.611 175.437 176.094 -0.077 0.000 1.138 79 V CA -0.616 61.666 62.300 -0.029 0.000 1.007 79 V CB 1.923 33.730 31.823 -0.026 0.000 1.045 79 V HN 0.910 nan 8.190 nan 0.000 0.432 80 D N 1.715 122.050 120.400 -0.108 0.000 2.433 80 D HA 0.385 5.024 4.640 -0.001 0.000 0.255 80 D C 1.356 177.544 176.300 -0.187 0.000 1.226 80 D CA 0.185 54.017 54.000 -0.281 0.000 1.015 80 D CB 0.680 41.266 40.800 -0.356 0.000 1.091 80 D HN 0.842 nan 8.370 nan 0.000 0.527 81 G N -1.963 106.693 108.800 -0.240 0.000 2.586 81 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 81 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 81 G C 0.971 175.934 174.900 0.104 0.000 1.128 81 G CA 0.436 45.498 45.100 -0.062 0.000 0.774 81 G HN 0.658 nan 8.290 nan 0.000 0.543 82 H N -0.710 118.295 119.070 -0.108 0.000 2.551 82 H HA 0.229 4.785 4.556 -0.001 0.000 0.271 82 H C 2.061 177.357 175.328 -0.053 0.000 0.984 82 H CA -0.028 55.984 56.048 -0.061 0.000 1.164 82 H CB 0.655 30.395 29.762 -0.036 0.000 1.437 82 H HN 0.420 nan 8.280 nan 0.000 0.550 83 G N 1.348 110.176 108.800 0.047 0.000 2.159 83 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.256 83 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.256 83 G C 0.185 175.083 174.900 -0.004 0.000 0.977 83 G CA 0.392 45.496 45.100 0.006 0.000 0.652 83 G HN 0.298 nan 8.290 nan 0.000 0.531 84 S N -0.126 115.580 115.700 0.010 0.000 2.549 84 S HA 0.462 4.931 4.470 -0.001 0.000 0.279 84 S C 0.914 175.476 174.600 -0.064 0.000 1.321 84 S CA -0.322 57.863 58.200 -0.025 0.000 1.054 84 S CB 1.847 65.051 63.200 0.007 0.000 0.899 84 S HN 0.675 nan 8.310 nan 0.000 0.497 85 V N 4.856 124.678 119.914 -0.154 0.000 2.599 85 V HA 0.119 4.239 4.120 -0.001 0.000 0.300 85 V C 0.208 176.257 176.094 -0.075 0.000 1.034 85 V CA 0.283 62.474 62.300 -0.182 0.000 1.115 85 V CB -0.174 31.386 31.823 -0.439 0.000 0.934 85 V HN 0.634 nan 8.190 nan 0.000 0.485 86 L N 5.375 126.593 121.223 -0.008 0.000 2.346 86 L HA 0.549 4.888 4.340 -0.001 0.000 0.274 86 L C -0.166 176.739 176.870 0.059 0.000 1.007 86 L CA -0.729 54.144 54.840 0.054 0.000 0.818 86 L CB 2.008 44.122 42.059 0.092 0.000 1.284 86 L HN 0.477 nan 8.230 nan 0.000 0.424 87 M N 2.756 122.398 119.600 0.069 0.000 2.235 87 M HA 0.341 4.820 4.480 -0.001 0.000 0.351 87 M C -2.188 174.151 176.300 0.066 0.000 1.178 87 M CA -2.135 53.203 55.300 0.064 0.000 1.143 87 M CB 0.181 32.815 32.600 0.055 0.000 1.530 87 M HN 0.155 nan 8.290 nan 0.000 0.461 88 P HA 0.076 nan 4.420 nan 0.000 0.268 88 P C -0.389 176.945 177.300 0.058 0.000 1.205 88 P CA -0.442 62.699 63.100 0.067 0.000 0.771 88 P CB 0.261 32.002 31.700 0.069 0.000 0.858 89 C N 1.229 120.564 119.300 0.057 0.000 2.745 89 C HA 0.330 4.789 4.460 -0.001 0.000 0.387 89 C C 2.263 177.279 174.990 0.043 0.000 1.312 89 C CA 0.473 59.517 59.018 0.043 0.000 2.204 89 C CB -0.656 27.108 27.740 0.040 0.000 2.686 89 C HN 0.788 nan 8.230 nan 0.000 0.705 90 G N 0.675 109.495 108.800 0.033 0.000 2.442 90 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 90 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 90 G C 1.781 176.706 174.900 0.041 0.000 1.141 90 G CA 0.892 46.012 45.100 0.034 0.000 0.763 90 G HN 1.010 nan 8.290 nan 0.000 0.554 91 R N -0.057 120.466 120.500 0.039 0.000 2.081 91 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 91 R C 2.357 178.694 176.300 0.061 0.000 1.131 91 R CA 1.784 57.911 56.100 0.045 0.000 0.960 91 R CB -0.928 29.395 30.300 0.039 0.000 0.856 91 R HN 0.352 nan 8.270 nan 0.000 0.436 92 C N 0.505 119.842 119.300 0.062 0.000 2.457 92 C HA 0.098 4.558 4.460 -0.001 0.000 0.278 92 C C 2.761 177.800 174.990 0.080 0.000 1.309 92 C CA 0.431 59.492 59.018 0.073 0.000 1.735 92 C CB -0.875 26.907 27.740 0.069 0.000 1.992 92 C HN 0.529 nan 8.230 nan 0.000 0.493 93 R N 0.396 120.939 120.500 0.071 0.000 2.083 93 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 93 R C 2.262 178.611 176.300 0.081 0.000 1.137 93 R CA 1.681 57.824 56.100 0.073 0.000 0.951 93 R CB -0.455 29.882 30.300 0.061 0.000 0.851 93 R HN 0.460 nan 8.270 nan 0.000 0.434 94 Q N 0.652 120.500 119.800 0.082 0.000 2.061 94 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 94 Q C 2.129 178.192 176.000 0.105 0.000 0.984 94 Q CA 2.051 57.911 55.803 0.095 0.000 0.846 94 Q CB -0.250 28.546 28.738 0.098 0.000 0.902 94 Q HN 0.344 nan 8.270 nan 0.000 0.421 95 V N -1.321 118.663 119.914 0.117 0.000 2.358 95 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 95 V C 1.978 178.210 176.094 0.230 0.000 1.047 95 V CA 1.632 64.031 62.300 0.166 0.000 1.035 95 V CB -0.527 31.393 31.823 0.161 0.000 0.658 95 V HN 0.421 nan 8.190 nan 0.000 0.452 96 L N -0.404 120.922 121.223 0.172 0.000 2.042 96 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 96 L C 2.796 179.753 176.870 0.146 0.000 1.076 96 L CA 2.030 56.974 54.840 0.174 0.000 0.749 96 L CB -0.717 41.416 42.059 0.124 0.000 0.893 96 L HN 0.369 nan 8.230 nan 0.000 0.432 97 L N 0.162 121.443 121.223 0.096 0.000 2.013 97 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 97 L C 2.544 179.412 176.870 -0.003 0.000 1.073 97 L CA 2.001 56.872 54.840 0.052 0.000 0.753 97 L CB -0.336 41.751 42.059 0.047 0.000 0.890 97 L HN 0.374 nan 8.230 nan 0.000 0.432 98 E N -0.734 119.433 120.200 -0.056 0.000 2.219 98 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 98 E C 1.499 177.842 176.600 -0.429 0.000 0.998 98 E CA 1.778 58.014 56.400 -0.273 0.000 0.818 98 E CB 0.015 29.472 29.700 -0.406 0.000 0.741 98 E HN 0.661 nan 8.360 nan 0.000 0.477 99 H N -3.426 115.692 119.070 0.080 0.000 3.046 99 H HA 0.381 4.936 4.556 -0.002 0.000 0.262 99 H C 1.204 176.566 175.328 0.056 0.000 1.044 99 H CA 0.470 56.574 56.048 0.093 0.000 1.209 99 H CB 1.455 31.296 29.762 0.130 0.000 1.507 99 H HN 0.167 nan 8.280 nan 0.000 0.507 100 G N -0.731 108.139 108.800 0.117 0.000 2.801 100 G HA2 0.427 4.386 3.960 -0.001 0.000 0.213 100 G HA3 0.427 4.386 3.960 -0.001 0.000 0.213 100 G C 0.745 175.678 174.900 0.054 0.000 1.052 100 G CA 0.179 45.330 45.100 0.084 0.000 0.868 100 G HN 0.625 nan 8.290 nan 0.000 0.589 101 G N 0.430 109.253 108.800 0.037 0.000 2.697 101 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.240 101 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.240 101 G C 1.325 176.246 174.900 0.035 0.000 1.346 101 G CA 0.715 45.829 45.100 0.023 0.000 0.887 101 G HN 1.346 nan 8.290 nan 0.000 0.569 102 S N -0.953 114.764 115.700 0.027 0.000 2.453 102 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 102 S C 1.542 176.166 174.600 0.041 0.000 1.005 102 S CA 1.846 60.065 58.200 0.032 0.000 0.949 102 S CB 0.076 63.289 63.200 0.022 0.000 0.774 102 S HN 0.616 nan 8.310 nan 0.000 0.510 103 E N 0.968 121.193 120.200 0.042 0.000 2.442 103 E HA 0.221 4.570 4.350 -0.001 0.000 0.195 103 E C 0.477 177.119 176.600 0.071 0.000 1.030 103 E CA -0.207 56.223 56.400 0.050 0.000 0.869 103 E CB -0.483 29.241 29.700 0.040 0.000 0.857 103 E HN 0.535 nan 8.360 nan 0.000 0.505 104 L N 2.048 123.316 121.223 0.075 0.000 2.628 104 L HA -0.035 4.305 4.340 -0.001 0.000 0.274 104 L C -0.248 176.703 176.870 0.136 0.000 1.209 104 L CA 0.428 55.328 54.840 0.100 0.000 0.930 104 L CB -0.003 42.114 42.059 0.096 0.000 1.183 104 L HN -0.067 nan 8.230 nan 0.000 0.492 105 L N 6.341 127.687 121.223 0.204 0.000 2.349 105 L HA 0.357 4.697 4.340 -0.001 0.000 0.275 105 L C -0.139 176.946 176.870 0.358 0.000 1.115 105 L CA -0.484 54.534 54.840 0.297 0.000 0.820 105 L CB 0.955 43.315 42.059 0.502 0.000 1.135 105 L HN 0.501 nan 8.230 nan 0.000 0.445 106 I N 2.264 122.944 120.570 0.184 0.000 2.378 106 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 106 I C 0.058 176.123 176.117 -0.085 0.000 0.992 106 I CA -0.542 60.832 61.300 0.124 0.000 1.154 106 I CB 1.438 39.485 38.000 0.079 0.000 1.315 106 I HN 0.518 nan 8.210 nan 0.000 0.448 107 D N 6.749 127.093 120.400 -0.094 0.000 2.472 107 D HA -0.032 4.608 4.640 -0.001 0.000 0.237 107 D C 0.901 177.096 176.300 -0.174 0.000 1.141 107 D CA 0.966 54.733 54.000 -0.387 0.000 0.875 107 D CB 0.462 41.221 40.800 -0.069 0.000 1.192 107 D HN 0.614 nan 8.370 nan 0.000 0.450 108 H N 1.635 120.479 119.070 -0.378 0.000 1.879 108 H HA -0.227 4.331 4.556 0.003 0.000 0.261 108 H C -2.581 172.652 175.328 -0.159 0.000 2.290 108 H CA 0.654 56.554 56.048 -0.247 0.000 1.598 108 H CB -2.078 27.572 29.762 -0.187 0.000 1.890 108 H HN 0.298 nan 8.280 nan 0.000 0.788 109 P HA 0.080 nan 4.420 nan 0.000 0.261 109 P C 1.274 178.078 177.300 -0.826 0.000 1.183 109 P CA 1.807 64.231 63.100 -1.126 0.000 0.761 109 P CB 0.043 31.465 31.700 -0.463 0.000 0.785 110 V N 1.071 120.418 119.914 -0.945 0.000 1.647 110 V HA -0.329 3.790 4.120 -0.001 0.000 0.037 110 V C 0.413 176.409 176.094 -0.162 0.000 0.458 110 V CA 2.133 64.280 62.300 -0.256 0.000 1.485 110 V CB -1.702 30.007 31.823 -0.190 0.000 1.760 110 V HN 0.804 nan 8.190 nan 0.000 0.758 111 R N -0.364 120.014 120.500 -0.204 0.000 2.647 111 R HA 0.473 4.812 4.340 -0.001 0.000 0.260 111 R C -3.119 173.037 176.300 -0.239 0.000 1.154 111 R CA -1.544 54.444 56.100 -0.188 0.000 1.029 111 R CB 1.813 32.036 30.300 -0.128 0.000 1.262 111 R HN 0.230 nan 8.270 nan 0.000 0.437 112 P HA -0.000 nan 4.420 nan 0.000 0.266 112 P C -0.841 176.347 177.300 -0.186 0.000 1.193 112 P CA 0.001 62.828 63.100 -0.455 0.000 0.770 112 P CB 0.522 31.703 31.700 -0.865 0.000 0.836 113 R N 2.717 123.147 120.500 -0.116 0.000 2.604 113 R HA 0.412 4.751 4.340 -0.001 0.000 0.287 113 R C 0.423 176.732 176.300 0.016 0.000 0.970 113 R CA -0.920 55.156 56.100 -0.040 0.000 0.946 113 R CB 0.898 31.179 30.300 -0.031 0.000 1.127 113 R HN 0.475 nan 8.270 nan 0.000 0.473 114 R N 1.413 121.930 120.500 0.028 0.000 2.590 114 R HA 0.079 4.418 4.340 -0.001 0.000 0.274 114 R C 1.564 177.891 176.300 0.046 0.000 1.061 114 R CA -0.196 55.933 56.100 0.049 0.000 1.081 114 R CB 0.516 30.839 30.300 0.039 0.000 0.984 114 R HN 0.493 nan 8.270 nan 0.000 0.448 115 L N 2.540 123.798 121.223 0.060 0.000 2.083 115 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 115 L C 2.068 178.964 176.870 0.044 0.000 1.083 115 L CA 1.773 56.646 54.840 0.056 0.000 0.752 115 L CB -0.532 41.567 42.059 0.066 0.000 0.899 115 L HN 0.985 nan 8.230 nan 0.000 0.433 116 G N -0.694 108.129 108.800 0.038 0.000 2.475 116 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.220 116 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.220 116 G C 1.127 176.042 174.900 0.026 0.000 1.125 116 G CA 1.046 46.164 45.100 0.030 0.000 0.755 116 G HN 0.399 nan 8.290 nan 0.000 0.565 117 D N -0.118 120.296 120.400 0.023 0.000 2.289 117 D HA 0.071 4.710 4.640 -0.001 0.000 0.207 117 D C 2.489 178.799 176.300 0.017 0.000 0.966 117 D CA 0.166 54.176 54.000 0.016 0.000 0.868 117 D CB 0.213 41.018 40.800 0.008 0.000 0.943 117 D HN 0.313 nan 8.370 nan 0.000 0.514 118 L N -0.274 120.963 121.223 0.024 0.000 2.375 118 L HA 0.062 4.401 4.340 -0.001 0.000 0.215 118 L C 0.564 177.452 176.870 0.031 0.000 1.108 118 L CA 0.291 55.147 54.840 0.026 0.000 0.830 118 L CB 0.489 42.568 42.059 0.033 0.000 0.959 118 L HN -0.073 nan 8.230 nan 0.000 0.457 119 L N 1.322 122.566 121.223 0.035 0.000 2.502 119 L HA 0.423 4.762 4.340 -0.001 0.000 0.249 119 L C -2.467 174.426 176.870 0.037 0.000 1.446 119 L CA -1.654 53.210 54.840 0.040 0.000 0.887 119 L CB 0.752 42.841 42.059 0.051 0.000 1.126 119 L HN -0.225 nan 8.230 nan 0.000 0.509 120 P HA 0.218 nan 4.420 nan 0.000 0.274 120 P C -0.629 176.690 177.300 0.032 0.000 1.231 120 P CA 0.194 63.310 63.100 0.027 0.000 0.790 120 P CB 0.594 32.306 31.700 0.020 0.000 0.951 121 D N -1.781 118.635 120.400 0.028 0.000 2.697 121 D HA -0.161 4.478 4.640 -0.001 0.000 0.238 121 D C 0.183 176.512 176.300 0.049 0.000 1.152 121 D CA 1.097 55.115 54.000 0.031 0.000 0.666 121 D CB -1.436 39.383 40.800 0.031 0.000 1.037 121 D HN 0.579 nan 8.370 nan 0.000 0.423 122 A N 0.359 123.207 122.820 0.047 0.000 2.425 122 A HA 0.421 4.740 4.320 -0.001 0.000 0.249 122 A C 0.322 177.965 177.584 0.098 0.000 1.084 122 A CA -0.429 51.654 52.037 0.077 0.000 0.781 122 A CB 0.318 19.353 19.000 0.058 0.000 1.019 122 A HN 0.271 nan 8.150 nan 0.000 0.490 123 F N 1.918 121.871 119.950 0.004 0.000 2.506 123 F HA 0.453 4.976 4.527 -0.006 0.000 0.351 123 F C 1.026 176.826 175.800 -0.001 0.000 1.136 123 F CA 1.187 59.188 58.000 0.002 0.000 1.298 123 F CB 0.827 39.829 39.000 0.003 0.000 1.145 123 F HN 0.529 nan 8.300 nan 0.000 0.593 124 G N 5.373 113.728 108.800 -0.742 0.000 5.602 124 G HA2 0.485 4.445 3.960 -0.001 0.000 0.197 124 G HA3 0.485 4.445 3.960 -0.001 0.000 0.197 124 G C -1.116 173.415 174.900 -0.615 0.000 0.705 124 G CA 0.021 44.483 45.100 -1.063 0.000 0.662 124 G HN 0.829 nan 8.290 nan 0.000 0.365 125 L N 0.000 121.019 121.223 -0.341 0.000 2.949 125 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 125 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 125 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502