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 2q86_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS CNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFCA SGGGGTLYFG DATA SEQUENCE AGTRLSVLED LRNVTPPKVS LFEPSKAEIA NKQKATLVcL ARGFFPDHVE DATA SEQUENCE LSWWVNGKEV HSGVCTDPQA YKESNYSYCL SSRLRVSATF WHNPRNHFRc DATA SEQUENCE QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.573 177.584 -0.018 0.000 1.274 3 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 3 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 4 V N 2.085 122.018 119.914 0.031 0.000 2.409 4 V HA 0.600 4.667 4.120 -0.089 0.000 0.290 4 V C -0.636 175.495 176.094 0.061 0.000 1.017 4 V CA -0.104 62.226 62.300 0.050 0.000 0.841 4 V CB 1.432 33.307 31.823 0.088 0.000 1.003 4 V HN 0.301 nan 8.190 nan 0.000 0.426 5 T N 5.341 119.925 114.554 0.050 0.000 2.809 5 T HA 0.476 4.773 4.350 -0.089 0.000 0.284 5 T C -0.460 174.283 174.700 0.070 0.000 0.992 5 T CA -0.519 61.615 62.100 0.057 0.000 0.957 5 T CB 1.301 70.197 68.868 0.046 0.000 0.942 5 T HN 0.654 nan 8.240 nan 0.000 0.439 6 Q N 1.818 121.667 119.800 0.082 0.000 2.230 6 Q HA 0.708 4.995 4.340 -0.089 0.000 0.253 6 Q C -0.318 175.743 176.000 0.101 0.000 0.919 6 Q CA -0.889 54.991 55.803 0.129 0.000 0.908 6 Q CB 1.657 30.491 28.738 0.161 0.000 1.245 6 Q HN 0.763 nan 8.270 nan 0.000 0.437 7 S N 0.820 116.590 115.700 0.117 0.000 2.536 7 S HA 0.646 5.063 4.470 -0.089 0.000 0.271 7 S C -2.858 171.764 174.600 0.037 0.000 1.134 7 S CA -1.475 56.760 58.200 0.057 0.000 0.897 7 S CB 1.956 65.182 63.200 0.042 0.000 1.094 7 S HN 0.334 nan 8.310 nan 0.000 0.473 8 P HA 0.358 nan 4.420 nan 0.000 0.274 8 P C 0.155 177.427 177.300 -0.047 0.000 1.246 8 P CA -0.581 62.503 63.100 -0.026 0.000 0.795 8 P CB 0.722 32.395 31.700 -0.045 0.000 1.006 9 R N 0.392 120.842 120.500 -0.083 0.000 2.240 9 R HA 0.165 4.452 4.340 -0.089 0.000 0.203 9 R C 0.298 176.446 176.300 -0.252 0.000 1.011 9 R CA 0.743 56.756 56.100 -0.145 0.000 1.007 9 R CB -0.097 30.111 30.300 -0.154 0.000 0.911 9 R HN 0.582 nan 8.270 nan 0.000 0.468 10 N N 0.431 118.979 118.700 -0.253 0.000 2.331 10 N HA 0.205 4.892 4.740 -0.089 0.000 0.280 10 N C -1.468 173.974 175.510 -0.113 0.000 1.155 10 N CA -0.613 52.267 53.050 -0.283 0.000 0.822 10 N CB 2.833 41.074 38.487 -0.410 0.000 1.619 10 N HN -0.213 nan 8.380 nan 0.000 0.476 11 K N 0.583 120.962 120.400 -0.035 0.000 2.557 11 K HA 0.425 4.692 4.320 -0.089 0.000 0.257 11 K C -2.097 174.557 176.600 0.091 0.000 0.933 11 K CA -0.468 55.826 56.287 0.011 0.000 0.820 11 K CB 1.428 33.901 32.500 -0.044 0.000 1.330 11 K HN 0.230 nan 8.250 nan 0.000 0.432 12 V N 3.022 122.958 119.914 0.038 0.000 2.417 12 V HA 0.910 4.976 4.120 -0.089 0.000 0.291 12 V C -0.388 175.718 176.094 0.020 0.000 1.024 12 V CA -0.439 61.871 62.300 0.017 0.000 0.861 12 V CB 1.096 32.897 31.823 -0.038 0.000 0.985 12 V HN 0.915 nan 8.190 nan 0.000 0.436 13 A N 4.391 127.228 122.820 0.029 0.000 2.423 13 A HA 0.941 5.208 4.320 -0.089 0.000 0.304 13 A C -0.873 176.737 177.584 0.043 0.000 1.104 13 A CA -0.640 51.411 52.037 0.024 0.000 0.757 13 A CB 1.950 20.951 19.000 0.002 0.000 1.313 13 A HN 0.586 nan 8.150 nan 0.000 0.423 14 V N 0.681 120.619 119.914 0.039 0.000 2.612 14 V HA 0.377 4.444 4.120 -0.089 0.000 0.301 14 V C 0.694 176.806 176.094 0.030 0.000 1.046 14 V CA -0.487 61.842 62.300 0.048 0.000 0.946 14 V CB 1.615 33.466 31.823 0.047 0.000 1.003 14 V HN 0.956 nan 8.190 nan 0.000 0.459 15 T N 3.471 118.047 114.554 0.037 0.000 2.905 15 T HA 0.324 4.621 4.350 -0.089 0.000 0.299 15 T C 1.216 175.920 174.700 0.008 0.000 1.024 15 T CA 1.444 63.557 62.100 0.022 0.000 1.151 15 T CB 0.148 69.034 68.868 0.031 0.000 0.987 15 T HN 1.496 nan 8.240 nan 0.000 0.535 16 G N 2.341 111.136 108.800 -0.008 0.000 2.195 16 G HA2 -0.158 3.748 3.960 -0.089 0.000 0.246 16 G HA3 -0.158 3.748 3.960 -0.089 0.000 0.246 16 G C 0.477 175.365 174.900 -0.020 0.000 0.984 16 G CA -0.044 45.047 45.100 -0.015 0.000 0.633 16 G HN 1.125 nan 8.290 nan 0.000 0.525 17 G N -0.420 108.370 108.800 -0.017 0.000 2.547 17 G HA2 0.544 4.451 3.960 -0.089 0.000 0.291 17 G HA3 0.544 4.451 3.960 -0.089 0.000 0.291 17 G C -0.203 174.672 174.900 -0.041 0.000 1.211 17 G CA 0.128 45.216 45.100 -0.021 0.000 0.950 17 G HN 0.487 nan 8.290 nan 0.000 0.504 18 K N -0.583 119.791 120.400 -0.043 0.000 2.206 18 K HA 0.572 4.839 4.320 -0.089 0.000 0.264 18 K C -1.232 175.325 176.600 -0.073 0.000 0.967 18 K CA -0.520 55.729 56.287 -0.062 0.000 0.844 18 K CB 1.655 34.121 32.500 -0.056 0.000 1.099 18 K HN 0.192 nan 8.250 nan 0.000 0.441 19 V N 2.847 122.700 119.914 -0.103 0.000 2.588 19 V HA 0.376 4.442 4.120 -0.089 0.000 0.304 19 V C -0.797 175.197 176.094 -0.167 0.000 1.042 19 V CA -0.766 61.458 62.300 -0.128 0.000 0.877 19 V CB 2.159 33.892 31.823 -0.150 0.000 0.996 19 V HN 0.865 nan 8.190 nan 0.000 0.425 20 T N 6.023 120.479 114.554 -0.164 0.000 2.812 20 T HA 0.651 4.947 4.350 -0.089 0.000 0.282 20 T C -0.600 173.969 174.700 -0.218 0.000 0.990 20 T CA -0.351 61.633 62.100 -0.194 0.000 0.960 20 T CB 0.989 69.779 68.868 -0.130 0.000 0.948 20 T HN 0.369 nan 8.240 nan 0.000 0.438 21 L N 2.578 123.595 121.223 -0.343 0.000 2.307 21 L HA 0.636 4.923 4.340 -0.089 0.000 0.284 21 L C 0.160 176.957 176.870 -0.121 0.000 1.023 21 L CA -0.772 53.880 54.840 -0.312 0.000 0.810 21 L CB 1.689 43.350 42.059 -0.662 0.000 1.231 21 L HN 0.562 nan 8.230 nan 0.000 0.423 22 S N 1.196 116.967 115.700 0.119 0.000 2.501 22 S HA 0.508 4.925 4.470 -0.089 0.000 0.301 22 S C -0.879 173.951 174.600 0.383 0.000 1.096 22 S CA -0.595 57.742 58.200 0.228 0.000 1.063 22 S CB 2.048 65.314 63.200 0.111 0.000 1.042 22 S HN 0.701 nan 8.310 nan 0.000 0.494 23 C N 3.711 123.228 119.300 0.362 0.000 2.441 23 C HA 0.689 5.096 4.460 -0.089 0.000 0.318 23 C C -0.904 174.173 174.990 0.146 0.000 1.222 23 C CA -0.675 58.461 59.018 0.196 0.000 1.474 23 C CB 0.298 28.046 27.740 0.012 0.000 2.125 23 C HN 0.893 nan 8.230 nan 0.000 0.479 24 N N 3.801 122.557 118.700 0.093 0.000 2.354 24 N HA 0.484 5.170 4.740 -0.089 0.000 0.287 24 N C -1.052 174.482 175.510 0.041 0.000 1.016 24 N CA -0.063 53.028 53.050 0.069 0.000 0.871 24 N CB 1.968 40.489 38.487 0.057 0.000 1.299 24 N HN 0.905 nan 8.380 nan 0.000 0.482 25 Q N 0.166 119.980 119.800 0.025 0.000 2.348 25 Q HA 0.569 4.856 4.340 -0.089 0.000 0.271 25 Q C 0.016 175.988 176.000 -0.046 0.000 1.067 25 Q CA -0.830 54.966 55.803 -0.011 0.000 0.839 25 Q CB 1.407 30.139 28.738 -0.010 0.000 1.354 25 Q HN 0.468 nan 8.270 nan 0.000 0.447 26 T N -2.281 112.222 114.554 -0.085 0.000 3.132 26 T HA 0.243 4.539 4.350 -0.089 0.000 0.274 26 T C 0.111 174.705 174.700 -0.176 0.000 1.011 26 T CA -0.376 61.664 62.100 -0.100 0.000 0.899 26 T CB -0.167 68.659 68.868 -0.071 0.000 1.089 26 T HN 0.542 nan 8.240 nan 0.000 0.543 27 N N 2.406 120.931 118.700 -0.290 0.000 2.412 27 N HA 0.052 4.738 4.740 -0.089 0.000 0.184 27 N C 0.675 175.897 175.510 -0.481 0.000 1.101 27 N CA 0.174 52.897 53.050 -0.545 0.000 0.881 27 N CB -0.309 37.519 38.487 -1.098 0.000 0.969 27 N HN 0.442 nan 8.380 nan 0.000 0.459 28 N N 1.012 119.560 118.700 -0.254 0.000 2.735 28 N HA -0.223 4.463 4.740 -0.089 0.000 0.248 28 N C -1.121 174.365 175.510 -0.040 0.000 1.083 28 N CA 0.580 53.558 53.050 -0.119 0.000 0.703 28 N CB -2.083 36.354 38.487 -0.083 0.000 1.005 28 N HN 0.535 nan 8.380 nan 0.000 0.550 29 H N -0.383 118.671 119.070 -0.027 0.000 2.610 29 H HA 0.211 4.713 4.556 -0.089 0.000 0.336 29 H C 1.210 176.527 175.328 -0.018 0.000 1.087 29 H CA -0.859 55.184 56.048 -0.009 0.000 1.405 29 H CB 0.778 30.551 29.762 0.020 0.000 1.460 29 H HN 0.167 nan 8.280 nan 0.000 0.538 30 N N 1.580 120.351 118.700 0.118 0.000 2.270 30 N HA -0.088 4.599 4.740 -0.089 0.000 0.181 30 N C -0.278 175.236 175.510 0.006 0.000 1.016 30 N CA 0.802 53.876 53.050 0.039 0.000 0.870 30 N CB 0.118 38.617 38.487 0.020 0.000 0.979 30 N HN 0.563 nan 8.380 nan 0.000 0.431 31 N N 0.671 119.383 118.700 0.020 0.000 2.430 31 N HA 0.356 5.042 4.740 -0.089 0.000 0.292 31 N C -0.288 175.088 175.510 -0.223 0.000 1.051 31 N CA 0.031 53.036 53.050 -0.075 0.000 0.917 31 N CB 1.926 40.450 38.487 0.061 0.000 1.164 31 N HN 0.009 nan 8.380 nan 0.000 0.484 32 M N 1.438 120.679 119.600 -0.599 0.000 2.593 32 M HA 0.472 4.899 4.480 -0.089 0.000 0.290 32 M C -1.597 174.224 176.300 -0.799 0.000 1.244 32 M CA -0.702 54.278 55.300 -0.534 0.000 0.857 32 M CB 2.333 34.695 32.600 -0.397 0.000 1.738 32 M HN 0.393 nan 8.290 nan 0.000 0.461 33 Y N -0.874 119.466 120.300 0.066 0.000 2.513 33 Y HA 0.444 4.940 4.550 -0.090 0.000 0.340 33 Y C -1.654 174.320 175.900 0.123 0.000 1.055 33 Y CA -0.702 57.493 58.100 0.160 0.000 1.020 33 Y CB 1.572 40.021 38.460 -0.017 0.000 1.301 33 Y HN 0.646 nan 8.280 nan 0.000 0.453 34 W N 2.921 124.432 121.300 0.351 0.000 2.471 34 W HA 0.637 5.242 4.660 -0.092 0.000 0.318 34 W C -1.317 175.202 176.519 -0.000 0.000 1.034 34 W CA -0.586 56.872 57.345 0.189 0.000 1.224 34 W CB 1.157 30.637 29.460 0.032 0.000 1.335 34 W HN 0.414 nan 8.180 nan 0.000 0.452 35 Y N 2.236 122.864 120.300 0.547 0.000 2.549 35 Y HA 0.608 5.104 4.550 -0.090 0.000 0.339 35 Y C 0.333 176.420 175.900 0.313 0.000 1.053 35 Y CA -1.420 56.898 58.100 0.364 0.000 1.105 35 Y CB 1.771 40.432 38.460 0.335 0.000 1.258 35 Y HN 0.315 nan 8.280 nan 0.000 0.478 36 R N 0.955 121.610 120.500 0.258 0.000 2.740 36 R HA 0.606 4.892 4.340 -0.089 0.000 0.282 36 R C -1.486 174.849 176.300 0.058 0.000 0.969 36 R CA -1.136 54.927 56.100 -0.061 0.000 0.918 36 R CB 2.037 32.053 30.300 -0.474 0.000 1.175 36 R HN 0.693 nan 8.270 nan 0.000 0.464 37 Q N 1.758 121.578 119.800 0.033 0.000 2.331 37 Q HA 0.289 4.575 4.340 -0.089 0.000 0.267 37 Q C -1.494 174.522 176.000 0.026 0.000 1.006 37 Q CA -0.624 55.225 55.803 0.077 0.000 0.818 37 Q CB 1.773 30.621 28.738 0.183 0.000 1.276 37 Q HN 0.667 nan 8.270 nan 0.000 0.450 38 D N 2.806 123.244 120.400 0.062 0.000 2.857 38 D HA 0.153 4.739 4.640 -0.089 0.000 0.227 38 D C -0.701 175.681 176.300 0.137 0.000 1.192 38 D CA -0.404 53.652 54.000 0.093 0.000 0.857 38 D CB 2.011 42.867 40.800 0.093 0.000 1.645 38 D HN 0.709 nan 8.370 nan 0.000 0.482 39 T N -1.680 112.934 114.554 0.101 0.000 2.902 39 T HA 0.386 4.683 4.350 -0.089 0.000 0.301 39 T C 1.269 175.983 174.700 0.024 0.000 1.012 39 T CA 0.532 62.664 62.100 0.052 0.000 1.151 39 T CB 1.001 69.889 68.868 0.033 0.000 0.946 39 T HN 0.748 nan 8.240 nan 0.000 0.542 40 G N 2.374 111.133 108.800 -0.068 0.000 2.176 40 G HA2 -0.231 3.675 3.960 -0.089 0.000 0.253 40 G HA3 -0.231 3.675 3.960 -0.089 0.000 0.253 40 G C 0.513 175.162 174.900 -0.419 0.000 0.979 40 G CA 0.355 45.316 45.100 -0.231 0.000 0.641 40 G HN 0.883 nan 8.290 nan 0.000 0.530 41 H N -0.097 118.971 119.070 -0.003 0.000 3.233 41 H HA 0.367 4.870 4.556 -0.089 0.000 0.263 41 H C 1.922 177.244 175.328 -0.010 0.000 1.168 41 H CA 0.675 56.723 56.048 0.001 0.000 1.159 41 H CB 0.753 30.523 29.762 0.014 0.000 1.593 41 H HN 1.239 nan 8.280 nan 0.000 0.580 42 G N 1.984 110.817 108.800 0.054 0.000 2.596 42 G HA2 -0.328 3.579 3.960 -0.089 0.000 0.295 42 G HA3 -0.328 3.579 3.960 -0.089 0.000 0.295 42 G C -0.458 174.448 174.900 0.010 0.000 1.240 42 G CA 0.036 45.131 45.100 -0.007 0.000 0.985 42 G HN 0.128 nan 8.290 nan 0.000 0.555 43 L N 0.915 122.117 121.223 -0.035 0.000 2.317 43 L HA 0.727 5.014 4.340 -0.089 0.000 0.281 43 L C 0.814 177.778 176.870 0.156 0.000 1.024 43 L CA -0.148 54.702 54.840 0.017 0.000 0.810 43 L CB 1.818 43.751 42.059 -0.210 0.000 1.240 43 L HN 0.619 nan 8.230 nan 0.000 0.427 44 R N 2.385 123.041 120.500 0.260 0.000 2.534 44 R HA 0.540 4.827 4.340 -0.089 0.000 0.301 44 R C -1.269 175.206 176.300 0.291 0.000 0.961 44 R CA -1.128 55.115 56.100 0.238 0.000 0.871 44 R CB 2.040 32.402 30.300 0.104 0.000 1.170 44 R HN 0.324 nan 8.270 nan 0.000 0.446 45 L N 4.411 125.744 121.223 0.182 0.000 2.361 45 L HA 0.213 4.500 4.340 -0.089 0.000 0.278 45 L C 0.458 177.286 176.870 -0.071 0.000 1.113 45 L CA 0.610 55.375 54.840 -0.125 0.000 0.849 45 L CB 0.520 42.486 42.059 -0.154 0.000 1.155 45 L HN 0.733 nan 8.230 nan 0.000 0.452 46 I N 3.716 124.228 120.570 -0.097 0.000 2.499 46 I HA 0.099 4.215 4.170 -0.089 0.000 0.243 46 I C 0.365 176.292 176.117 -0.315 0.000 1.085 46 I CA 0.165 61.338 61.300 -0.213 0.000 1.422 46 I CB -0.075 37.714 38.000 -0.351 0.000 1.165 46 I HN 0.524 nan 8.210 nan 0.000 0.440 47 H N -1.220 117.937 119.070 0.145 0.000 3.016 47 H HA 0.449 4.951 4.556 -0.089 0.000 0.362 47 H C -1.561 174.039 175.328 0.454 0.000 1.233 47 H CA -0.580 55.611 56.048 0.238 0.000 1.124 47 H CB 2.339 32.211 29.762 0.182 0.000 1.850 47 H HN 0.012 nan 8.280 nan 0.000 0.549 48 Y N -1.248 119.227 120.300 0.292 0.000 2.829 48 Y HA 0.668 5.164 4.550 -0.089 0.000 0.322 48 Y C -0.958 174.706 175.900 -0.393 0.000 1.357 48 Y CA -1.115 56.944 58.100 -0.068 0.000 1.081 48 Y CB 1.506 39.817 38.460 -0.248 0.000 1.339 48 Y HN 0.493 nan 8.280 nan 0.000 0.469 49 S N -0.345 114.901 115.700 -0.757 0.000 2.543 49 S HA 0.439 4.856 4.470 -0.089 0.000 0.271 49 S C -1.667 172.676 174.600 -0.429 0.000 1.148 49 S CA -0.560 57.202 58.200 -0.729 0.000 0.914 49 S CB 0.567 63.218 63.200 -0.915 0.000 1.096 49 S HN 0.625 nan 8.310 nan 0.000 0.471 50 Y N 2.739 122.893 120.300 -0.242 0.000 2.457 50 Y HA 0.526 5.023 4.550 -0.089 0.000 0.263 50 Y C 1.363 177.187 175.900 -0.128 0.000 1.164 50 Y CA 0.041 58.058 58.100 -0.138 0.000 1.274 50 Y CB 0.545 38.980 38.460 -0.042 0.000 1.097 50 Y HN 0.922 nan 8.280 nan 0.000 0.523 51 G N -1.127 107.654 108.800 -0.032 0.000 2.340 51 G HA2 0.467 4.373 3.960 -0.089 0.000 0.298 51 G HA3 0.467 4.373 3.960 -0.089 0.000 0.298 51 G C -1.332 173.530 174.900 -0.064 0.000 1.498 51 G CA -0.569 44.509 45.100 -0.036 0.000 0.847 51 G HN 0.178 nan 8.290 nan 0.000 0.594 52 A N -0.630 122.166 122.820 -0.040 0.000 2.567 52 A HA 0.569 4.836 4.320 -0.089 0.000 0.240 52 A C 1.726 179.297 177.584 -0.022 0.000 1.053 52 A CA 1.976 53.997 52.037 -0.026 0.000 0.755 52 A CB -0.153 18.841 19.000 -0.010 0.000 0.978 52 A HN 2.900 nan 8.150 nan 0.000 0.507 53 G N 0.813 109.604 108.800 -0.015 0.000 2.213 53 G HA2 -0.022 3.885 3.960 -0.089 0.000 0.226 53 G HA3 -0.022 3.885 3.960 -0.089 0.000 0.226 53 G C 0.339 175.225 174.900 -0.023 0.000 0.992 53 G CA 0.693 45.786 45.100 -0.012 0.000 0.632 53 G HN 2.455 nan 8.290 nan 0.000 0.511 54 S N -0.930 114.743 115.700 -0.045 0.000 2.607 54 S HA 0.901 5.318 4.470 -0.089 0.000 0.273 54 S C -0.626 173.907 174.600 -0.113 0.000 1.148 54 S CA 0.635 58.795 58.200 -0.067 0.000 0.833 54 S CB 2.661 65.819 63.200 -0.070 0.000 1.130 54 S HN 1.884 nan 8.310 nan 0.000 0.470 55 T N -1.151 113.327 114.554 -0.127 0.000 2.864 55 T HA 0.780 5.077 4.350 -0.089 0.000 0.299 55 T C -1.872 172.672 174.700 -0.261 0.000 1.166 55 T CA -0.740 61.260 62.100 -0.167 0.000 1.007 55 T CB 2.047 70.925 68.868 0.016 0.000 1.219 55 T HN 0.658 nan 8.240 nan 0.000 0.506 56 E N 0.902 120.846 120.200 -0.427 0.000 2.293 56 E HA 0.390 4.687 4.350 -0.089 0.000 0.270 56 E C -0.879 175.593 176.600 -0.215 0.000 0.879 56 E CA -0.939 55.148 56.400 -0.522 0.000 0.756 56 E CB 2.547 31.472 29.700 -1.292 0.000 1.208 56 E HN 0.599 nan 8.360 nan 0.000 0.428 57 K N 0.853 121.249 120.400 -0.006 0.000 2.350 57 K HA 0.334 4.600 4.320 -0.089 0.000 0.279 57 K C 0.626 177.291 176.600 0.108 0.000 1.027 57 K CA -0.060 56.292 56.287 0.109 0.000 0.969 57 K CB 0.970 33.520 32.500 0.084 0.000 0.954 57 K HN 0.608 nan 8.250 nan 0.000 0.474 58 G N 1.347 110.182 108.800 0.058 0.000 2.714 58 G HA2 -0.037 3.870 3.960 -0.089 0.000 0.197 58 G HA3 -0.037 3.870 3.960 -0.089 0.000 0.197 58 G C 0.294 175.225 174.900 0.053 0.000 1.449 58 G CA -0.198 44.995 45.100 0.154 0.000 1.065 58 G HN 0.586 nan 8.290 nan 0.000 0.575 59 D N -0.203 120.216 120.400 0.031 0.000 2.162 59 D HA -0.043 4.543 4.640 -0.089 0.000 0.203 59 D C 1.446 177.754 176.300 0.013 0.000 0.967 59 D CA 1.014 55.032 54.000 0.031 0.000 0.840 59 D CB 0.251 41.077 40.800 0.044 0.000 0.972 59 D HN 0.388 nan 8.370 nan 0.000 0.482 60 I N -1.984 118.577 120.570 -0.015 0.000 2.954 60 I HA 0.288 4.404 4.170 -0.089 0.000 0.312 60 I C -2.251 173.858 176.117 -0.013 0.000 1.391 60 I CA -1.578 59.724 61.300 0.002 0.000 0.906 60 I CB 1.681 39.693 38.000 0.020 0.000 2.079 60 I HN -0.324 nan 8.210 nan 0.000 0.618 61 P HA 0.021 nan 4.420 nan 0.000 0.231 61 P C -0.157 177.236 177.300 0.155 0.000 1.168 61 P CA 0.465 63.470 63.100 -0.158 0.000 0.779 61 P CB 0.088 31.656 31.700 -0.219 0.000 0.844 62 D N 0.795 121.278 120.400 0.139 0.000 2.450 62 D HA 0.265 4.852 4.640 -0.089 0.000 0.247 62 D C 1.718 178.065 176.300 0.079 0.000 1.162 62 D CA 1.596 55.661 54.000 0.109 0.000 0.879 62 D CB -0.143 40.693 40.800 0.060 0.000 1.163 62 D HN 0.200 nan 8.370 nan 0.000 0.472 63 G N 1.513 110.302 108.800 -0.018 0.000 2.176 63 G HA2 -0.259 3.647 3.960 -0.089 0.000 0.253 63 G HA3 -0.259 3.647 3.960 -0.089 0.000 0.253 63 G C -0.236 174.433 174.900 -0.384 0.000 0.979 63 G CA -0.006 44.958 45.100 -0.226 0.000 0.641 63 G HN 0.461 nan 8.290 nan 0.000 0.530 64 Y N -0.073 120.268 120.300 0.068 0.000 2.499 64 Y HA 0.726 5.222 4.550 -0.090 0.000 0.347 64 Y C 0.472 176.462 175.900 0.150 0.000 0.987 64 Y CA -0.998 57.151 58.100 0.082 0.000 1.044 64 Y CB 1.767 40.308 38.460 0.135 0.000 1.245 64 Y HN 0.051 nan 8.280 nan 0.000 0.461 65 K N 1.143 121.604 120.400 0.101 0.000 2.350 65 K HA 0.954 5.220 4.320 -0.089 0.000 0.241 65 K C -1.183 175.200 176.600 -0.362 0.000 0.994 65 K CA -1.109 55.082 56.287 -0.160 0.000 0.839 65 K CB 2.334 34.764 32.500 -0.117 0.000 1.244 65 K HN 0.713 nan 8.250 nan 0.000 0.443 66 A N 0.255 122.771 122.820 -0.506 0.000 2.527 66 A HA 0.744 5.011 4.320 -0.089 0.000 0.293 66 A C -1.413 176.063 177.584 -0.180 0.000 1.117 66 A CA -0.626 51.162 52.037 -0.414 0.000 0.723 66 A CB 2.038 20.762 19.000 -0.461 0.000 1.313 66 A HN 0.405 nan 8.150 nan 0.000 0.411 67 S N -0.729 114.926 115.700 -0.075 0.000 2.614 67 S HA 0.616 5.033 4.470 -0.089 0.000 0.275 67 S C -1.070 173.681 174.600 0.251 0.000 1.161 67 S CA -0.485 57.748 58.200 0.056 0.000 0.969 67 S CB 1.194 64.390 63.200 -0.007 0.000 1.059 67 S HN 0.876 nan 8.310 nan 0.000 0.482 68 R N 5.243 125.881 120.500 0.229 0.000 2.587 68 R HA 0.453 4.739 4.340 -0.089 0.000 0.283 68 R C -2.003 174.353 176.300 0.093 0.000 1.472 68 R CA -1.817 54.413 56.100 0.218 0.000 1.578 68 R CB 0.768 31.117 30.300 0.082 0.000 1.130 68 R HN 0.416 nan 8.270 nan 0.000 0.602 69 P HA -0.006 nan 4.420 nan 0.000 0.233 69 P C -0.685 176.636 177.300 0.035 0.000 1.167 69 P CA 0.581 63.709 63.100 0.046 0.000 0.770 69 P CB 0.447 32.172 31.700 0.042 0.000 0.837 70 S N -2.482 113.243 115.700 0.041 0.000 2.643 70 S HA 0.261 4.678 4.470 -0.089 0.000 0.270 70 S C 0.805 175.416 174.600 0.019 0.000 1.166 70 S CA -0.607 57.608 58.200 0.025 0.000 0.815 70 S CB 1.590 64.805 63.200 0.026 0.000 1.139 70 S HN -0.179 nan 8.310 nan 0.000 0.472 71 Q N 0.686 120.490 119.800 0.006 0.000 2.096 71 Q HA -0.108 4.179 4.340 -0.089 0.000 0.204 71 Q C 1.361 177.365 176.000 0.005 0.000 0.982 71 Q CA 2.589 58.391 55.803 -0.002 0.000 0.850 71 Q CB -0.412 28.323 28.738 -0.005 0.000 0.901 71 Q HN 0.798 nan 8.270 nan 0.000 0.422 72 E N 0.083 120.292 120.200 0.016 0.000 2.216 72 E HA 0.055 4.351 4.350 -0.089 0.000 0.192 72 E C -0.236 176.400 176.600 0.060 0.000 0.988 72 E CA 0.570 56.983 56.400 0.023 0.000 0.834 72 E CB 0.197 29.906 29.700 0.015 0.000 0.772 72 E HN 0.286 nan 8.360 nan 0.000 0.479 73 N N 0.191 118.944 118.700 0.088 0.000 2.342 73 N HA 0.270 4.957 4.740 -0.089 0.000 0.293 73 N C -1.467 174.200 175.510 0.261 0.000 1.026 73 N CA -0.447 52.691 53.050 0.146 0.000 0.857 73 N CB 1.630 40.184 38.487 0.112 0.000 1.256 73 N HN -0.076 nan 8.380 nan 0.000 0.484 74 F N 1.141 121.155 119.950 0.108 0.000 2.612 74 F HA 0.364 4.838 4.527 -0.088 0.000 0.332 74 F C -0.672 175.363 175.800 0.392 0.000 1.167 74 F CA -0.770 57.337 58.000 0.178 0.000 0.970 74 F CB 1.118 40.184 39.000 0.110 0.000 1.234 74 F HN 0.166 nan 8.300 nan 0.000 0.453 75 S N 5.596 121.326 115.700 0.050 0.000 2.509 75 S HA 0.697 5.114 4.470 -0.089 0.000 0.297 75 S C -1.317 173.012 174.600 -0.452 0.000 1.118 75 S CA -0.541 57.607 58.200 -0.087 0.000 1.074 75 S CB 1.736 64.895 63.200 -0.067 0.000 1.038 75 S HN 0.585 nan 8.310 nan 0.000 0.498 76 L N 4.082 124.887 121.223 -0.696 0.000 2.305 76 L HA 0.649 4.936 4.340 -0.089 0.000 0.284 76 L C -1.447 175.131 176.870 -0.487 0.000 1.013 76 L CA -0.235 54.103 54.840 -0.836 0.000 0.819 76 L CB 0.704 41.839 42.059 -1.541 0.000 1.227 76 L HN 0.579 nan 8.230 nan 0.000 0.417 77 I N 5.869 126.265 120.570 -0.289 0.000 2.406 77 I HA 0.365 4.482 4.170 -0.089 0.000 0.290 77 I C -1.094 174.949 176.117 -0.124 0.000 0.999 77 I CA -0.553 60.632 61.300 -0.192 0.000 1.124 77 I CB 1.611 39.520 38.000 -0.152 0.000 1.289 77 I HN 0.330 nan 8.210 nan 0.000 0.441 78 L N 6.714 127.847 121.223 -0.150 0.000 2.301 78 L HA 0.357 4.644 4.340 -0.089 0.000 0.278 78 L C 1.238 178.026 176.870 -0.137 0.000 1.022 78 L CA 0.005 54.742 54.840 -0.172 0.000 0.854 78 L CB 0.754 42.689 42.059 -0.206 0.000 1.226 78 L HN 0.515 nan 8.230 nan 0.000 0.429 79 E N 2.746 122.875 120.200 -0.118 0.000 2.152 79 E HA 0.038 4.334 4.350 -0.089 0.000 0.192 79 E C 0.114 176.667 176.600 -0.079 0.000 0.983 79 E CA 1.065 57.412 56.400 -0.087 0.000 0.818 79 E CB 0.394 30.051 29.700 -0.071 0.000 0.758 79 E HN 0.425 nan 8.360 nan 0.000 0.467 80 L N 0.945 122.112 121.223 -0.093 0.000 2.514 80 L HA 0.340 4.627 4.340 -0.089 0.000 0.257 80 L C -0.534 176.283 176.870 -0.090 0.000 1.101 80 L CA -0.699 54.096 54.840 -0.075 0.000 0.911 80 L CB 1.568 43.590 42.059 -0.060 0.000 1.162 80 L HN -0.136 nan 8.230 nan 0.000 0.477 81 A N 1.619 124.391 122.820 -0.081 0.000 2.531 81 A HA 0.470 4.736 4.320 -0.089 0.000 0.236 81 A C 0.566 178.120 177.584 -0.049 0.000 1.062 81 A CA 0.471 52.461 52.037 -0.077 0.000 0.760 81 A CB 0.064 19.033 19.000 -0.051 0.000 0.995 81 A HN 0.603 nan 8.150 nan 0.000 0.501 82 T N 0.045 114.572 114.554 -0.045 0.000 2.907 82 T HA 0.615 4.911 4.350 -0.089 0.000 0.292 82 T C -2.387 172.327 174.700 0.023 0.000 1.043 82 T CA -1.782 60.310 62.100 -0.013 0.000 1.003 82 T CB 1.826 70.678 68.868 -0.027 0.000 1.084 82 T HN 0.219 nan 8.240 nan 0.000 0.483 83 P HA -0.168 nan 4.420 nan 0.000 0.217 83 P C 1.850 179.195 177.300 0.076 0.000 1.148 83 P CA 1.500 64.644 63.100 0.074 0.000 0.828 83 P CB -0.070 31.679 31.700 0.080 0.000 0.783 84 S N -0.983 114.750 115.700 0.056 0.000 2.469 84 S HA -0.203 4.214 4.470 -0.089 0.000 0.238 84 S C 1.747 176.399 174.600 0.087 0.000 0.998 84 S CA 1.001 59.237 58.200 0.059 0.000 0.957 84 S CB -1.052 62.170 63.200 0.037 0.000 0.764 84 S HN 0.276 nan 8.310 nan 0.000 0.514 85 Q N 0.869 120.729 119.800 0.099 0.000 2.403 85 Q HA 0.150 4.437 4.340 -0.089 0.000 0.203 85 Q C -0.204 175.954 176.000 0.262 0.000 0.932 85 Q CA 0.106 56.030 55.803 0.202 0.000 0.945 85 Q CB 0.080 28.885 28.738 0.111 0.000 1.045 85 Q HN 0.434 nan 8.270 nan 0.000 0.511 86 T N 0.961 115.618 114.554 0.172 0.000 2.831 86 T HA 0.178 4.475 4.350 -0.089 0.000 0.291 86 T C -0.109 174.669 174.700 0.130 0.000 0.981 86 T CA 0.319 62.519 62.100 0.168 0.000 1.174 86 T CB 0.498 69.448 68.868 0.136 0.000 0.929 86 T HN 0.078 nan 8.240 nan 0.000 0.532 87 S N 2.156 117.930 115.700 0.124 0.000 2.660 87 S HA 0.465 4.882 4.470 -0.089 0.000 0.264 87 S C -1.639 172.911 174.600 -0.082 0.000 1.131 87 S CA -0.782 57.385 58.200 -0.056 0.000 0.846 87 S CB 0.760 63.775 63.200 -0.308 0.000 1.151 87 S HN 0.395 nan 8.310 nan 0.000 0.486 88 V N 2.720 122.523 119.914 -0.185 0.000 2.398 88 V HA 0.536 4.603 4.120 -0.089 0.000 0.286 88 V C -1.389 174.544 176.094 -0.267 0.000 1.026 88 V CA -0.335 61.863 62.300 -0.171 0.000 0.868 88 V CB 0.746 32.490 31.823 -0.131 0.000 0.982 88 V HN 0.742 nan 8.190 nan 0.000 0.443 89 Y N 4.289 124.519 120.300 -0.116 0.000 2.360 89 Y HA 0.673 5.168 4.550 -0.091 0.000 0.337 89 Y C -0.344 175.556 175.900 -0.001 0.000 1.039 89 Y CA -0.702 57.460 58.100 0.104 0.000 1.109 89 Y CB 1.573 40.136 38.460 0.172 0.000 1.201 89 Y HN 0.502 nan 8.280 nan 0.000 0.458 90 F N 2.363 122.627 119.950 0.522 0.000 2.507 90 F HA 0.545 5.021 4.527 -0.086 0.000 0.325 90 F C -0.062 175.891 175.800 0.253 0.000 1.116 90 F CA -1.081 57.144 58.000 0.374 0.000 0.930 90 F CB 1.212 40.407 39.000 0.325 0.000 1.146 90 F HN 0.586 nan 8.300 nan 0.000 0.447 91 C N 1.514 120.793 119.300 -0.035 0.000 2.349 91 C HA 1.018 5.425 4.460 -0.089 0.000 0.361 91 C C -0.201 174.783 174.990 -0.009 0.000 1.189 91 C CA -0.577 58.142 59.018 -0.497 0.000 2.155 91 C CB 0.704 27.570 27.740 -1.456 0.000 2.336 91 C HN 1.102 nan 8.230 nan 0.000 0.540 92 A N 1.434 124.245 122.820 -0.015 0.000 2.572 92 A HA 0.892 5.158 4.320 -0.089 0.000 0.295 92 A C -0.389 177.274 177.584 0.131 0.000 1.072 92 A CA 0.133 52.138 52.037 -0.054 0.000 0.691 92 A CB 1.248 19.980 19.000 -0.447 0.000 1.291 92 A HN 2.127 nan 8.150 nan 0.000 0.404 93 S N -0.045 115.751 115.700 0.161 0.000 2.607 93 S HA 0.915 5.331 4.470 -0.089 0.000 0.303 93 S C -0.086 174.694 174.600 0.300 0.000 1.086 93 S CA -0.149 58.218 58.200 0.277 0.000 0.995 93 S CB 1.853 65.254 63.200 0.334 0.000 1.084 93 S HN 2.170 nan 8.310 nan 0.000 0.507 94 G N -0.551 108.373 108.800 0.206 0.000 2.740 94 G HA2 0.646 4.553 3.960 -0.089 0.000 0.296 94 G HA3 0.646 4.553 3.960 -0.089 0.000 0.296 94 G C -0.610 174.096 174.900 -0.324 0.000 1.439 94 G CA -0.590 44.501 45.100 -0.015 0.000 1.066 94 G HN 1.087 nan 8.290 nan 0.000 0.527 95 G N -0.626 107.821 108.800 -0.589 0.000 2.609 95 G HA2 0.605 4.511 3.960 -0.089 0.000 0.308 95 G HA3 0.605 4.511 3.960 -0.089 0.000 0.308 95 G C 0.821 175.634 174.900 -0.146 0.000 1.369 95 G CA 0.088 44.974 45.100 -0.355 0.000 0.958 95 G HN 1.912 nan 8.290 nan 0.000 0.499 96 G N 0.115 108.865 108.800 -0.083 0.000 2.203 96 G HA2 0.152 4.059 3.960 -0.089 0.000 0.263 96 G HA3 0.152 4.059 3.960 -0.089 0.000 0.263 96 G C 1.411 176.272 174.900 -0.065 0.000 1.012 96 G CA 1.425 46.491 45.100 -0.057 0.000 0.749 96 G HN 2.574 nan 8.290 nan 0.000 0.512 97 G N -2.548 106.203 108.800 -0.081 0.000 2.397 97 G HA2 -0.086 3.821 3.960 -0.089 0.000 0.211 97 G HA3 -0.086 3.821 3.960 -0.089 0.000 0.211 97 G C 0.581 175.392 174.900 -0.149 0.000 1.077 97 G CA 0.450 45.493 45.100 -0.095 0.000 0.649 97 G HN 1.590 nan 8.290 nan 0.000 0.511 98 T N 2.643 117.091 114.554 -0.177 0.000 2.916 98 T HA 0.529 4.825 4.350 -0.089 0.000 0.303 98 T C 0.476 174.909 174.700 -0.445 0.000 1.025 98 T CA 0.257 62.170 62.100 -0.312 0.000 1.142 98 T CB 1.140 69.796 68.868 -0.354 0.000 0.947 98 T HN 0.382 nan 8.240 nan 0.000 0.544 99 L N 3.305 124.210 121.223 -0.529 0.000 2.307 99 L HA 0.442 4.729 4.340 -0.089 0.000 0.282 99 L C -0.877 175.525 176.870 -0.779 0.000 1.051 99 L CA -0.861 53.610 54.840 -0.616 0.000 0.804 99 L CB 0.738 42.345 42.059 -0.753 0.000 1.197 99 L HN 0.648 nan 8.230 nan 0.000 0.431 100 Y N 2.552 122.690 120.300 -0.271 0.000 2.345 100 Y HA 0.415 4.911 4.550 -0.090 0.000 0.331 100 Y C -0.293 175.511 175.900 -0.161 0.000 0.959 100 Y CA -0.467 57.576 58.100 -0.094 0.000 1.204 100 Y CB 0.908 39.403 38.460 0.058 0.000 1.135 100 Y HN 0.282 nan 8.280 nan 0.000 0.477 101 F N 1.252 121.274 119.950 0.119 0.000 2.379 101 F HA 0.595 5.068 4.527 -0.090 0.000 0.332 101 F C 1.198 177.087 175.800 0.149 0.000 1.096 101 F CA -0.510 57.552 58.000 0.103 0.000 1.105 101 F CB 1.057 40.053 39.000 -0.007 0.000 1.189 101 F HN 0.568 nan 8.300 nan 0.000 0.515 102 G N 0.365 109.385 108.800 0.367 0.000 2.621 102 G HA2 0.391 4.298 3.960 -0.089 0.000 0.271 102 G HA3 0.391 4.298 3.960 -0.089 0.000 0.271 102 G C 0.618 175.721 174.900 0.340 0.000 1.236 102 G CA -0.152 45.105 45.100 0.261 0.000 0.958 102 G HN 0.865 nan 8.290 nan 0.000 0.512 103 A N -1.308 121.633 122.820 0.201 0.000 2.167 103 A HA 0.524 4.791 4.320 -0.089 0.000 0.214 103 A C 1.434 179.064 177.584 0.077 0.000 1.151 103 A CA 1.476 53.614 52.037 0.168 0.000 0.735 103 A CB -0.838 18.213 19.000 0.085 0.000 0.802 103 A HN 2.535 nan 8.150 nan 0.000 0.467 104 G N -2.576 106.156 108.800 -0.113 0.000 2.650 104 G HA2 0.187 4.094 3.960 -0.089 0.000 0.686 104 G HA3 0.187 4.094 3.960 -0.089 0.000 0.686 104 G C -0.582 174.138 174.900 -0.300 0.000 1.205 104 G CA -0.379 44.338 45.100 -0.638 0.000 0.781 104 G HN 0.646 nan 8.290 nan 0.000 0.648 105 T N 2.016 116.413 114.554 -0.261 0.000 2.881 105 T HA 0.581 4.878 4.350 -0.089 0.000 0.291 105 T C 0.300 174.916 174.700 -0.140 0.000 0.990 105 T CA -0.715 61.309 62.100 -0.127 0.000 0.976 105 T CB 1.193 70.075 68.868 0.023 0.000 0.970 105 T HN 0.662 nan 8.240 nan 0.000 0.438 106 R N 2.205 122.540 120.500 -0.275 0.000 2.234 106 R HA 0.534 4.821 4.340 -0.089 0.000 0.324 106 R C -0.860 175.250 176.300 -0.316 0.000 1.054 106 R CA -0.814 55.057 56.100 -0.383 0.000 0.912 106 R CB 0.740 30.574 30.300 -0.778 0.000 1.030 106 R HN 0.295 nan 8.270 nan 0.000 0.455 107 L N 1.701 122.906 121.223 -0.031 0.000 2.333 107 L HA 0.405 4.692 4.340 -0.089 0.000 0.280 107 L C -0.917 176.073 176.870 0.200 0.000 1.004 107 L CA -0.013 54.887 54.840 0.100 0.000 0.820 107 L CB 2.230 44.373 42.059 0.141 0.000 1.247 107 L HN 0.424 nan 8.230 nan 0.000 0.416 108 S N 3.870 119.721 115.700 0.252 0.000 2.498 108 S HA 0.673 5.090 4.470 -0.089 0.000 0.317 108 S C -0.838 173.818 174.600 0.093 0.000 1.090 108 S CA -0.527 57.764 58.200 0.152 0.000 1.089 108 S CB 1.549 64.748 63.200 -0.001 0.000 0.997 108 S HN 0.410 nan 8.310 nan 0.000 0.470 109 V N 5.716 125.689 119.914 0.099 0.000 2.347 109 V HA 0.469 4.535 4.120 -0.089 0.000 0.280 109 V C -0.204 175.954 176.094 0.106 0.000 1.021 109 V CA -0.485 61.864 62.300 0.082 0.000 0.847 109 V CB 0.631 32.494 31.823 0.066 0.000 0.990 109 V HN 0.720 nan 8.190 nan 0.000 0.444 110 L N 2.672 123.963 121.223 0.112 0.000 2.313 110 L HA 0.588 4.874 4.340 -0.089 0.000 0.268 110 L C 1.230 178.175 176.870 0.126 0.000 1.010 110 L CA -0.664 54.273 54.840 0.162 0.000 0.814 110 L CB 1.712 43.896 42.059 0.208 0.000 1.304 110 L HN 0.463 nan 8.230 nan 0.000 0.441 111 E N 0.513 120.794 120.200 0.134 0.000 2.112 111 E HA -0.081 4.215 4.350 -0.089 0.000 0.190 111 E C -0.443 176.197 176.600 0.067 0.000 0.979 111 E CA 0.914 57.368 56.400 0.089 0.000 0.814 111 E CB 0.331 30.083 29.700 0.086 0.000 0.762 111 E HN 0.686 nan 8.360 nan 0.000 0.460 112 D N -2.197 118.248 120.400 0.075 0.000 2.583 112 D HA 0.067 4.654 4.640 -0.089 0.000 0.248 112 D C 0.266 176.631 176.300 0.110 0.000 1.209 112 D CA -0.557 53.480 54.000 0.062 0.000 0.848 112 D CB 0.352 41.160 40.800 0.014 0.000 1.431 112 D HN 0.050 nan 8.370 nan 0.000 0.436 113 L N 0.309 121.613 121.223 0.136 0.000 2.591 113 L HA 0.176 4.463 4.340 -0.089 0.000 0.228 113 L C 2.185 179.259 176.870 0.341 0.000 1.133 113 L CA -0.146 54.842 54.840 0.247 0.000 0.880 113 L CB -0.151 42.085 42.059 0.295 0.000 1.033 113 L HN 0.195 nan 8.230 nan 0.000 0.450 114 R N 0.231 120.821 120.500 0.150 0.000 2.152 114 R HA -0.078 4.208 4.340 -0.089 0.000 0.232 114 R C 1.353 177.744 176.300 0.151 0.000 1.117 114 R CA 0.900 57.046 56.100 0.076 0.000 0.981 114 R CB -0.264 29.978 30.300 -0.097 0.000 0.870 114 R HN 0.473 nan 8.270 nan 0.000 0.451 115 N N 0.670 119.422 118.700 0.086 0.000 2.463 115 N HA -0.006 4.681 4.740 -0.089 0.000 0.181 115 N C 0.114 175.847 175.510 0.371 0.000 1.078 115 N CA 0.273 53.345 53.050 0.036 0.000 0.902 115 N CB 0.362 38.582 38.487 -0.445 0.000 0.970 115 N HN -0.053 nan 8.380 nan 0.000 0.451 116 V N 1.459 121.653 119.914 0.468 0.000 2.540 116 V HA 0.061 4.127 4.120 -0.089 0.000 0.297 116 V C 0.655 176.938 176.094 0.315 0.000 1.024 116 V CA 0.589 63.162 62.300 0.455 0.000 1.105 116 V CB 0.850 32.857 31.823 0.308 0.000 0.938 116 V HN 0.078 nan 8.190 nan 0.000 0.482 117 T N 7.169 121.888 114.554 0.274 0.000 3.041 117 T HA 0.475 4.772 4.350 -0.089 0.000 0.321 117 T C -2.978 171.484 174.700 -0.397 0.000 1.184 117 T CA -1.212 60.901 62.100 0.020 0.000 1.050 117 T CB 2.288 71.217 68.868 0.102 0.000 1.159 117 T HN 0.488 nan 8.240 nan 0.000 0.469 118 P HA 0.434 nan 4.420 nan 0.000 0.276 118 P C -2.809 174.214 177.300 -0.461 0.000 1.252 118 P CA -1.664 60.733 63.100 -1.171 0.000 0.802 118 P CB -0.086 31.208 31.700 -0.676 0.000 1.035 119 P HA 0.190 nan 4.420 nan 0.000 0.276 119 P C -0.542 176.743 177.300 -0.024 0.000 1.244 119 P CA -0.121 62.974 63.100 -0.008 0.000 0.801 119 P CB 0.607 32.254 31.700 -0.088 0.000 1.006 120 K N 1.181 121.616 120.400 0.059 0.000 2.211 120 K HA 0.411 4.678 4.320 -0.089 0.000 0.275 120 K C -0.550 176.083 176.600 0.055 0.000 1.024 120 K CA -0.761 55.549 56.287 0.038 0.000 0.887 120 K CB 1.305 33.840 32.500 0.059 0.000 1.084 120 K HN 0.242 nan 8.250 nan 0.000 0.463 121 V N 2.086 122.011 119.914 0.018 0.000 2.417 121 V HA 0.328 4.395 4.120 -0.089 0.000 0.291 121 V C -0.142 175.965 176.094 0.021 0.000 1.024 121 V CA -0.668 61.642 62.300 0.017 0.000 0.861 121 V CB 1.735 33.535 31.823 -0.038 0.000 0.985 121 V HN 0.685 nan 8.190 nan 0.000 0.436 122 S N 4.777 120.518 115.700 0.069 0.000 2.521 122 S HA 0.711 5.128 4.470 -0.089 0.000 0.295 122 S C -0.976 173.674 174.600 0.082 0.000 1.098 122 S CA -0.479 57.736 58.200 0.023 0.000 0.999 122 S CB 1.809 65.029 63.200 0.033 0.000 1.034 122 S HN 0.565 nan 8.310 nan 0.000 0.483 123 L N 3.518 124.726 121.223 -0.025 0.000 2.305 123 L HA 0.660 4.947 4.340 -0.089 0.000 0.284 123 L C -1.768 175.108 176.870 0.010 0.000 1.013 123 L CA -0.435 54.464 54.840 0.099 0.000 0.819 123 L CB 0.108 42.222 42.059 0.092 0.000 1.227 123 L HN 0.514 nan 8.230 nan 0.000 0.417 124 F N 3.075 123.065 119.950 0.067 0.000 2.420 124 F HA 0.461 4.933 4.527 -0.092 0.000 0.342 124 F C 0.735 176.520 175.800 -0.025 0.000 1.113 124 F CA -0.497 57.520 58.000 0.028 0.000 1.059 124 F CB 1.120 40.132 39.000 0.020 0.000 1.128 124 F HN 0.487 nan 8.300 nan 0.000 0.475 125 E N 3.856 124.106 120.200 0.083 0.000 2.349 125 E HA 0.274 4.570 4.350 -0.089 0.000 0.265 125 E C -2.225 174.263 176.600 -0.187 0.000 1.064 125 E CA -1.855 54.497 56.400 -0.080 0.000 0.886 125 E CB 0.331 30.067 29.700 0.061 0.000 1.036 125 E HN 0.274 nan 8.360 nan 0.000 0.413 126 P HA -0.063 nan 4.420 nan 0.000 0.267 126 P C -0.609 176.557 177.300 -0.224 0.000 1.200 126 P CA 0.048 62.870 63.100 -0.465 0.000 0.772 126 P CB 0.609 31.773 31.700 -0.892 0.000 0.855 127 S N 1.614 117.228 115.700 -0.144 0.000 2.549 127 S HA 0.066 4.482 4.470 -0.089 0.000 0.279 127 S C 1.137 175.718 174.600 -0.032 0.000 1.321 127 S CA -0.334 57.832 58.200 -0.057 0.000 1.054 127 S CB 0.133 63.306 63.200 -0.044 0.000 0.899 127 S HN 0.262 nan 8.310 nan 0.000 0.497 128 K N 3.492 123.909 120.400 0.027 0.000 2.147 128 K HA -0.075 4.192 4.320 -0.089 0.000 0.205 128 K C 2.233 178.862 176.600 0.049 0.000 1.049 128 K CA 1.316 57.644 56.287 0.069 0.000 0.936 128 K CB -0.308 32.248 32.500 0.094 0.000 0.722 128 K HN 0.710 nan 8.250 nan 0.000 0.446 129 A N 1.594 124.429 122.820 0.024 0.000 1.898 129 A HA -0.216 4.051 4.320 -0.089 0.000 0.216 129 A C 2.098 179.684 177.584 0.004 0.000 1.181 129 A CA 1.445 53.492 52.037 0.016 0.000 0.620 129 A CB -0.374 18.631 19.000 0.008 0.000 0.819 129 A HN 0.356 nan 8.150 nan 0.000 0.442 130 E N -0.141 120.048 120.200 -0.018 0.000 2.058 130 E HA -0.194 4.103 4.350 -0.089 0.000 0.194 130 E C 1.898 178.483 176.600 -0.024 0.000 0.997 130 E CA 1.458 57.837 56.400 -0.036 0.000 0.801 130 E CB -0.222 29.432 29.700 -0.075 0.000 0.746 130 E HN 0.668 nan 8.360 nan 0.000 0.450 131 I N 0.866 121.428 120.570 -0.015 0.000 2.226 131 I HA -0.260 3.857 4.170 -0.089 0.000 0.245 131 I C 2.591 178.750 176.117 0.070 0.000 1.100 131 I CA 1.111 62.425 61.300 0.022 0.000 1.374 131 I CB -0.298 37.742 38.000 0.066 0.000 1.057 131 I HN 0.160 nan 8.210 nan 0.000 0.413 132 A N 0.870 123.734 122.820 0.072 0.000 1.898 132 A HA -0.172 4.095 4.320 -0.089 0.000 0.216 132 A C 2.013 179.625 177.584 0.046 0.000 1.181 132 A CA 1.880 53.959 52.037 0.071 0.000 0.620 132 A CB -0.504 18.532 19.000 0.061 0.000 0.819 132 A HN 0.409 nan 8.150 nan 0.000 0.442 133 N N -0.708 118.010 118.700 0.028 0.000 2.368 133 N HA 0.022 4.709 4.740 -0.089 0.000 0.176 133 N C 1.252 176.769 175.510 0.012 0.000 1.021 133 N CA 1.141 54.202 53.050 0.017 0.000 0.888 133 N CB -0.045 38.447 38.487 0.009 0.000 0.995 133 N HN 0.536 nan 8.380 nan 0.000 0.437 134 K N 0.003 120.407 120.400 0.007 0.000 2.412 134 K HA 0.165 4.431 4.320 -0.089 0.000 0.202 134 K C -0.410 176.193 176.600 0.006 0.000 1.102 134 K CA 0.005 56.291 56.287 -0.001 0.000 1.027 134 K CB 0.782 33.271 32.500 -0.017 0.000 0.931 134 K HN -0.194 nan 8.250 nan 0.000 0.557 135 Q N 0.707 120.518 119.800 0.020 0.000 2.475 135 Q HA -0.189 4.097 4.340 -0.089 0.000 0.280 135 Q C -1.233 174.774 176.000 0.012 0.000 1.234 135 Q CA 1.166 56.990 55.803 0.035 0.000 0.873 135 Q CB -1.541 27.226 28.738 0.048 0.000 1.256 135 Q HN 0.203 nan 8.270 nan 0.000 0.475 136 K N -0.854 119.533 120.400 -0.022 0.000 2.477 136 K HA 0.884 5.150 4.320 -0.089 0.000 0.255 136 K C -1.111 175.421 176.600 -0.114 0.000 0.952 136 K CA -0.503 55.751 56.287 -0.055 0.000 0.826 136 K CB 2.181 34.645 32.500 -0.060 0.000 1.331 136 K HN 0.062 nan 8.250 nan 0.000 0.437 137 A N 1.345 124.062 122.820 -0.171 0.000 2.357 137 A HA 0.490 4.756 4.320 -0.089 0.000 0.295 137 A C -0.972 176.400 177.584 -0.353 0.000 1.121 137 A CA -0.595 51.244 52.037 -0.331 0.000 0.742 137 A CB 1.174 19.883 19.000 -0.486 0.000 1.181 137 A HN 0.502 nan 8.150 nan 0.000 0.454 138 T N 3.452 117.806 114.554 -0.334 0.000 2.758 138 T HA 0.530 4.827 4.350 -0.089 0.000 0.285 138 T C -0.305 174.192 174.700 -0.337 0.000 0.981 138 T CA -0.084 61.839 62.100 -0.296 0.000 0.965 138 T CB 0.368 69.119 68.868 -0.195 0.000 0.927 138 T HN 0.390 nan 8.240 nan 0.000 0.448 139 L N 3.609 124.611 121.223 -0.367 0.000 2.325 139 L HA 0.646 4.932 4.340 -0.089 0.000 0.279 139 L C -0.204 176.658 176.870 -0.014 0.000 1.054 139 L CA -0.530 54.166 54.840 -0.241 0.000 0.804 139 L CB 1.486 43.379 42.059 -0.276 0.000 1.200 139 L HN 0.356 nan 8.230 nan 0.000 0.436 140 V N 1.255 121.281 119.914 0.188 0.000 2.531 140 V HA 0.386 4.453 4.120 -0.089 0.000 0.301 140 V C -0.689 175.661 176.094 0.427 0.000 1.034 140 V CA -0.702 61.761 62.300 0.272 0.000 0.865 140 V CB 1.890 33.754 31.823 0.068 0.000 0.995 140 V HN 0.891 nan 8.190 nan 0.000 0.424 141 c N 6.855 125.714 118.600 0.433 0.000 2.329 141 c HA 0.839 5.356 4.570 -0.089 0.000 0.329 141 c C -0.652 173.548 174.090 0.182 0.000 1.275 141 c CA -0.484 55.974 56.329 0.215 0.000 1.726 141 c CB 0.528 42.937 42.510 -0.168 0.000 2.291 141 c HN 0.811 nan 8.230 nan 0.000 0.514 142 L N 6.136 127.487 121.223 0.214 0.000 2.376 142 L HA 0.769 5.056 4.340 -0.089 0.000 0.275 142 L C -0.113 176.869 176.870 0.185 0.000 0.987 142 L CA -0.179 54.778 54.840 0.195 0.000 0.828 142 L CB 1.366 43.552 42.059 0.210 0.000 1.249 142 L HN 0.865 nan 8.230 nan 0.000 0.409 143 A N 6.132 129.071 122.820 0.198 0.000 2.271 143 A HA 0.880 5.147 4.320 -0.089 0.000 0.317 143 A C -0.339 177.485 177.584 0.401 0.000 1.245 143 A CA -0.577 51.599 52.037 0.230 0.000 0.857 143 A CB 0.489 19.565 19.000 0.127 0.000 1.175 143 A HN 0.762 nan 8.150 nan 0.000 0.512 144 R N 0.942 121.642 120.500 0.334 0.000 2.854 144 R HA 0.679 4.966 4.340 -0.089 0.000 0.271 144 R C 0.614 177.069 176.300 0.258 0.000 0.994 144 R CA -0.281 55.981 56.100 0.271 0.000 0.945 144 R CB 1.873 32.270 30.300 0.160 0.000 1.194 144 R HN 1.556 nan 8.270 nan 0.000 0.476 145 G N 1.172 110.048 108.800 0.127 0.000 2.143 145 G HA2 -0.261 3.645 3.960 -0.089 0.000 0.248 145 G HA3 -0.261 3.645 3.960 -0.089 0.000 0.248 145 G C -0.221 174.775 174.900 0.159 0.000 0.991 145 G CA 0.595 45.754 45.100 0.098 0.000 0.689 145 G HN 0.507 nan 8.290 nan 0.000 0.522 146 F N -1.275 118.767 119.950 0.154 0.000 2.440 146 F HA 0.909 5.399 4.527 -0.062 0.000 0.328 146 F C -0.411 175.670 175.800 0.468 0.000 1.070 146 F CA -2.882 55.215 58.000 0.162 0.000 1.011 146 F CB 1.299 40.331 39.000 0.054 0.000 1.226 146 F HN 0.182 nan 8.300 nan 0.000 0.491 147 F N 3.388 123.609 119.950 0.451 0.000 2.654 147 F HA 0.534 5.008 4.527 -0.087 0.000 0.314 147 F C -2.825 173.244 175.800 0.447 0.000 1.116 147 F CA -2.110 56.160 58.000 0.450 0.000 1.017 147 F CB 1.915 41.120 39.000 0.340 0.000 1.285 147 F HN 0.416 nan 8.300 nan 0.000 0.448 148 P HA 0.124 nan 4.420 nan 0.000 0.302 148 P C -0.615 176.505 177.300 -0.300 0.000 1.301 148 P CA 0.143 62.730 63.100 -0.856 0.000 0.745 148 P CB 0.634 31.721 31.700 -1.022 0.000 1.331 149 D N -1.777 118.300 120.400 -0.538 0.000 2.881 149 D HA -0.012 4.574 4.640 -0.089 0.000 0.240 149 D C -0.368 175.995 176.300 0.105 0.000 1.249 149 D CA -0.196 53.652 54.000 -0.254 0.000 0.839 149 D CB -1.649 38.635 40.800 -0.860 0.000 1.042 149 D HN 0.436 nan 8.370 nan 0.000 0.475 150 H N 0.176 119.207 119.070 -0.064 0.000 2.820 150 H HA 0.356 4.854 4.556 -0.096 0.000 0.248 150 H C 0.063 175.382 175.328 -0.015 0.000 1.714 150 H CA -0.929 55.065 56.048 -0.090 0.000 1.334 150 H CB 0.511 30.174 29.762 -0.166 0.000 1.693 150 H HN 0.135 nan 8.280 nan 0.000 0.548 151 V N -0.207 119.772 119.914 0.109 0.000 3.040 151 V HA 0.597 4.664 4.120 -0.089 0.000 0.312 151 V C -0.563 175.558 176.094 0.046 0.000 1.115 151 V CA -1.138 61.174 62.300 0.020 0.000 0.998 151 V CB 2.861 34.535 31.823 -0.248 0.000 1.042 151 V HN 0.403 nan 8.190 nan 0.000 0.433 152 E N 1.930 122.150 120.200 0.033 0.000 2.260 152 E HA 0.626 4.922 4.350 -0.089 0.000 0.266 152 E C -1.323 175.286 176.600 0.015 0.000 0.887 152 E CA -0.295 56.135 56.400 0.050 0.000 0.777 152 E CB 2.399 32.162 29.700 0.105 0.000 1.205 152 E HN 0.889 nan 8.360 nan 0.000 0.414 153 L N 2.781 124.010 121.223 0.010 0.000 2.295 153 L HA 0.712 4.998 4.340 -0.089 0.000 0.285 153 L C -0.896 175.968 176.870 -0.010 0.000 1.035 153 L CA -0.144 54.675 54.840 -0.034 0.000 0.806 153 L CB 0.839 42.868 42.059 -0.050 0.000 1.214 153 L HN 0.712 nan 8.230 nan 0.000 0.426 154 S N 2.017 117.696 115.700 -0.035 0.000 2.595 154 S HA 0.644 5.060 4.470 -0.089 0.000 0.281 154 S C -1.593 172.944 174.600 -0.106 0.000 1.117 154 S CA -0.822 57.364 58.200 -0.023 0.000 0.873 154 S CB 1.142 64.387 63.200 0.074 0.000 1.108 154 S HN 0.575 nan 8.310 nan 0.000 0.477 155 W N 0.200 121.385 121.300 -0.193 0.000 2.666 155 W HA 0.705 5.325 4.660 -0.066 0.000 0.334 155 W C -1.568 174.716 176.519 -0.392 0.000 1.051 155 W CA -0.254 57.032 57.345 -0.099 0.000 1.224 155 W CB 1.461 30.875 29.460 -0.077 0.000 1.405 155 W HN 0.696 nan 8.180 nan 0.000 0.513 156 W N 2.733 124.145 121.300 0.188 0.000 2.619 156 W HA 0.613 5.233 4.660 -0.067 0.000 0.327 156 W C -1.274 175.275 176.519 0.050 0.000 1.027 156 W CA -0.890 56.499 57.345 0.072 0.000 1.233 156 W CB 1.258 30.730 29.460 0.021 0.000 1.370 156 W HN -0.164 nan 8.180 nan 0.000 0.453 157 V N 4.729 124.740 119.914 0.161 0.000 2.409 157 V HA 0.268 4.335 4.120 -0.089 0.000 0.291 157 V C 0.050 176.186 176.094 0.069 0.000 1.020 157 V CA -1.100 61.221 62.300 0.035 0.000 0.848 157 V CB 1.446 33.289 31.823 0.033 0.000 0.990 157 V HN 0.696 nan 8.190 nan 0.000 0.430 158 N N 4.043 122.762 118.700 0.031 0.000 2.721 158 N HA -0.214 4.473 4.740 -0.089 0.000 0.249 158 N C 1.160 176.761 175.510 0.152 0.000 1.072 158 N CA 1.506 54.611 53.050 0.091 0.000 0.710 158 N CB -1.089 37.440 38.487 0.069 0.000 0.993 158 N HN 1.542 nan 8.380 nan 0.000 0.547 159 G N -1.467 107.470 108.800 0.229 0.000 2.159 159 G HA2 -0.351 3.556 3.960 -0.089 0.000 0.256 159 G HA3 -0.351 3.556 3.960 -0.089 0.000 0.256 159 G C -0.028 175.111 174.900 0.399 0.000 0.977 159 G CA 0.917 46.176 45.100 0.265 0.000 0.652 159 G HN 0.533 nan 8.290 nan 0.000 0.531 160 K N 0.377 120.979 120.400 0.338 0.000 2.345 160 K HA 0.447 4.714 4.320 -0.089 0.000 0.255 160 K C -0.119 176.439 176.600 -0.070 0.000 0.934 160 K CA -0.731 55.681 56.287 0.207 0.000 0.801 160 K CB 2.047 34.602 32.500 0.092 0.000 1.137 160 K HN 0.264 nan 8.250 nan 0.000 0.424 161 E N 2.537 122.395 120.200 -0.570 0.000 2.376 161 E HA 0.096 4.393 4.350 -0.089 0.000 0.266 161 E C -0.621 175.602 176.600 -0.629 0.000 1.009 161 E CA -0.505 55.217 56.400 -1.129 0.000 0.902 161 E CB 0.709 29.529 29.700 -1.467 0.000 0.972 161 E HN 0.357 nan 8.360 nan 0.000 0.439 162 V N 2.540 122.106 119.914 -0.580 0.000 2.769 162 V HA 0.400 4.466 4.120 -0.089 0.000 0.312 162 V C 0.148 175.906 176.094 -0.561 0.000 1.058 162 V CA -0.442 61.612 62.300 -0.409 0.000 0.952 162 V CB 1.754 33.458 31.823 -0.199 0.000 1.019 162 V HN 0.838 nan 8.190 nan 0.000 0.445 163 H N 1.035 120.046 119.070 -0.098 0.000 2.824 163 H HA 0.222 4.725 4.556 -0.089 0.000 0.238 163 H C 1.137 176.419 175.328 -0.077 0.000 0.931 163 H CA 0.766 56.772 56.048 -0.069 0.000 1.090 163 H CB 0.637 30.362 29.762 -0.061 0.000 1.433 163 H HN 0.780 nan 8.280 nan 0.000 0.437 164 S N 0.290 116.000 115.700 0.017 0.000 2.564 164 S HA 0.352 4.769 4.470 -0.089 0.000 0.278 164 S C 1.430 175.971 174.600 -0.100 0.000 1.333 164 S CA 0.329 58.506 58.200 -0.038 0.000 1.048 164 S CB 1.282 64.453 63.200 -0.050 0.000 0.900 164 S HN 0.645 nan 8.310 nan 0.000 0.505 165 G N 0.581 109.320 108.800 -0.101 0.000 2.148 165 G HA2 -0.218 3.689 3.960 -0.089 0.000 0.254 165 G HA3 -0.218 3.689 3.960 -0.089 0.000 0.254 165 G C -0.051 174.734 174.900 -0.191 0.000 0.981 165 G CA 0.118 45.130 45.100 -0.146 0.000 0.670 165 G HN 1.082 nan 8.290 nan 0.000 0.528 166 V N -0.110 119.720 119.914 -0.141 0.000 2.483 166 V HA 0.668 4.735 4.120 -0.089 0.000 0.295 166 V C 0.265 176.347 176.094 -0.021 0.000 1.035 166 V CA -0.495 61.725 62.300 -0.134 0.000 0.896 166 V CB 1.886 33.676 31.823 -0.054 0.000 0.986 166 V HN 0.502 nan 8.190 nan 0.000 0.447 167 C N 4.225 123.534 119.300 0.014 0.000 2.383 167 C HA 0.697 5.104 4.460 -0.089 0.000 0.330 167 C C 0.282 175.350 174.990 0.130 0.000 1.168 167 C CA -0.121 58.933 59.018 0.060 0.000 1.374 167 C CB 0.574 28.332 27.740 0.030 0.000 2.014 167 C HN 0.985 nan 8.230 nan 0.000 0.439 168 T N 4.293 118.934 114.554 0.144 0.000 2.859 168 T HA 0.321 4.618 4.350 -0.089 0.000 0.281 168 T C -0.605 174.173 174.700 0.129 0.000 1.005 168 T CA -0.335 61.865 62.100 0.166 0.000 1.025 168 T CB 1.026 69.996 68.868 0.170 0.000 0.977 168 T HN 0.617 nan 8.240 nan 0.000 0.458 169 D N 4.320 124.810 120.400 0.151 0.000 2.533 169 D HA 0.041 4.628 4.640 -0.089 0.000 0.236 169 D C -1.062 175.275 176.300 0.060 0.000 1.137 169 D CA -1.244 52.833 54.000 0.128 0.000 0.867 169 D CB 0.971 41.884 40.800 0.188 0.000 1.170 169 D HN 0.286 nan 8.370 nan 0.000 0.474 170 P HA -0.079 nan 4.420 nan 0.000 0.229 170 P C 0.079 177.367 177.300 -0.020 0.000 1.160 170 P CA 0.825 63.930 63.100 0.009 0.000 0.777 170 P CB 0.805 32.508 31.700 0.005 0.000 0.814 171 Q N -0.639 119.110 119.800 -0.086 0.000 2.331 171 Q HA 0.566 4.853 4.340 -0.089 0.000 0.272 171 Q C -0.790 175.097 176.000 -0.188 0.000 1.062 171 Q CA -0.842 54.895 55.803 -0.111 0.000 0.806 171 Q CB 3.203 31.862 28.738 -0.132 0.000 1.312 171 Q HN -0.040 nan 8.270 nan 0.000 0.431 172 A N 2.165 124.974 122.820 -0.019 0.000 2.462 172 A HA 0.338 4.604 4.320 -0.089 0.000 0.243 172 A C -0.997 176.629 177.584 0.070 0.000 1.076 172 A CA 0.158 52.267 52.037 0.120 0.000 0.773 172 A CB -0.027 19.159 19.000 0.309 0.000 1.010 172 A HN 0.537 nan 8.150 nan 0.000 0.493 173 Y N 1.229 121.668 120.300 0.231 0.000 2.327 173 Y HA 0.282 4.777 4.550 -0.090 0.000 0.336 173 Y C 0.869 176.814 175.900 0.074 0.000 1.035 173 Y CA 0.040 58.225 58.100 0.141 0.000 1.165 173 Y CB 1.117 39.622 38.460 0.074 0.000 1.181 173 Y HN 0.623 nan 8.280 nan 0.000 0.494 174 K N 3.162 123.620 120.400 0.098 0.000 2.338 174 K HA -0.005 4.262 4.320 -0.089 0.000 0.290 174 K C 0.761 177.280 176.600 -0.134 0.000 1.069 174 K CA 0.105 56.237 56.287 -0.258 0.000 0.941 174 K CB 0.530 32.833 32.500 -0.327 0.000 1.023 174 K HN 0.848 nan 8.250 nan 0.000 0.477 175 E N 1.934 122.034 120.200 -0.167 0.000 2.086 175 E HA -0.073 4.224 4.350 -0.089 0.000 0.190 175 E C -0.011 176.516 176.600 -0.121 0.000 0.975 175 E CA 0.580 56.920 56.400 -0.100 0.000 0.813 175 E CB 0.417 30.069 29.700 -0.080 0.000 0.768 175 E HN 0.667 nan 8.360 nan 0.000 0.457 176 S N -1.541 114.051 115.700 -0.178 0.000 2.776 176 S HA 0.213 4.630 4.470 -0.089 0.000 0.292 176 S C 0.387 174.817 174.600 -0.283 0.000 1.187 176 S CA -0.625 57.468 58.200 -0.179 0.000 0.834 176 S CB 0.750 63.874 63.200 -0.126 0.000 1.199 176 S HN 0.035 nan 8.310 nan 0.000 0.514 177 N N -0.125 118.379 118.700 -0.327 0.000 2.094 177 N HA -0.089 4.597 4.740 -0.089 0.000 0.191 177 N C 0.092 175.147 175.510 -0.758 0.000 1.023 177 N CA 1.880 54.597 53.050 -0.555 0.000 0.857 177 N CB -0.555 37.516 38.487 -0.694 0.000 1.013 177 N HN 0.690 nan 8.380 nan 0.000 0.426 178 Y N -1.144 118.931 120.300 -0.375 0.000 2.734 178 Y HA 0.492 4.988 4.550 -0.090 0.000 0.278 178 Y C -0.064 175.599 175.900 -0.396 0.000 1.108 178 Y CA -0.524 57.168 58.100 -0.680 0.000 1.211 178 Y CB 0.236 38.264 38.460 -0.720 0.000 1.182 178 Y HN -0.148 nan 8.280 nan 0.000 0.547 179 S N 0.059 115.642 115.700 -0.195 0.000 2.668 179 S HA 0.595 5.011 4.470 -0.089 0.000 0.277 179 S C -1.461 172.954 174.600 -0.309 0.000 1.170 179 S CA -0.370 57.760 58.200 -0.116 0.000 0.994 179 S CB 0.448 63.598 63.200 -0.083 0.000 1.051 179 S HN 0.179 nan 8.310 nan 0.000 0.484 180 Y N 1.489 121.589 120.300 -0.334 0.000 2.496 180 Y HA 0.704 5.202 4.550 -0.086 0.000 0.331 180 Y C 0.536 175.996 175.900 -0.733 0.000 1.140 180 Y CA -0.576 57.191 58.100 -0.555 0.000 1.166 180 Y CB 1.548 39.514 38.460 -0.823 0.000 1.249 180 Y HN 0.658 nan 8.280 nan 0.000 0.479 181 C N 2.094 121.345 119.300 -0.081 0.000 2.889 181 C HA 0.800 5.207 4.460 -0.089 0.000 0.307 181 C C -1.159 174.103 174.990 0.454 0.000 1.251 181 C CA -0.882 58.255 59.018 0.199 0.000 1.593 181 C CB 1.753 29.603 27.740 0.183 0.000 2.104 181 C HN 0.707 nan 8.230 nan 0.000 0.476 182 L N 2.362 123.893 121.223 0.513 0.000 2.472 182 L HA 0.772 5.059 4.340 -0.089 0.000 0.260 182 L C -0.269 176.783 176.870 0.304 0.000 0.963 182 L CA 0.303 55.401 54.840 0.430 0.000 0.829 182 L CB 2.146 44.455 42.059 0.416 0.000 1.348 182 L HN 0.898 nan 8.230 nan 0.000 0.408 183 S N 2.042 117.905 115.700 0.271 0.000 2.634 183 S HA 0.967 5.384 4.470 -0.089 0.000 0.296 183 S C -0.777 173.947 174.600 0.205 0.000 1.104 183 S CA -0.513 57.807 58.200 0.199 0.000 0.920 183 S CB 1.882 65.167 63.200 0.142 0.000 1.111 183 S HN 0.881 nan 8.310 nan 0.000 0.493 184 S N -0.152 115.688 115.700 0.233 0.000 2.547 184 S HA 0.645 5.061 4.470 -0.089 0.000 0.270 184 S C -1.721 173.122 174.600 0.405 0.000 1.150 184 S CA -0.844 57.554 58.200 0.331 0.000 0.850 184 S CB 1.323 64.780 63.200 0.428 0.000 1.118 184 S HN 0.831 nan 8.310 nan 0.000 0.461 185 R N 1.266 121.928 120.500 0.270 0.000 2.686 185 R HA 0.674 4.961 4.340 -0.089 0.000 0.286 185 R C -1.619 174.514 176.300 -0.278 0.000 0.969 185 R CA -0.885 55.247 56.100 0.052 0.000 0.898 185 R CB 1.892 32.171 30.300 -0.035 0.000 1.183 185 R HN 0.467 nan 8.270 nan 0.000 0.456 186 L N 1.996 122.798 121.223 -0.701 0.000 2.349 186 L HA 0.512 4.799 4.340 -0.089 0.000 0.278 186 L C -0.924 175.634 176.870 -0.521 0.000 0.996 186 L CA -0.335 53.960 54.840 -0.907 0.000 0.825 186 L CB 1.535 42.583 42.059 -1.684 0.000 1.243 186 L HN 0.543 nan 8.230 nan 0.000 0.412 187 R N 4.455 124.744 120.500 -0.351 0.000 2.387 187 R HA 0.827 5.114 4.340 -0.089 0.000 0.314 187 R C -1.290 174.893 176.300 -0.194 0.000 0.958 187 R CA -0.578 55.373 56.100 -0.248 0.000 0.846 187 R CB 1.538 31.728 30.300 -0.183 0.000 1.147 187 R HN 0.657 nan 8.270 nan 0.000 0.447 188 V N 0.546 120.374 119.914 -0.143 0.000 3.126 188 V HA 0.639 4.706 4.120 -0.089 0.000 0.314 188 V C -0.067 176.026 176.094 -0.001 0.000 1.138 188 V CA -0.991 61.274 62.300 -0.058 0.000 1.034 188 V CB 1.755 33.653 31.823 0.125 0.000 1.075 188 V HN 0.893 nan 8.190 nan 0.000 0.442 189 S N 1.273 117.005 115.700 0.054 0.000 2.579 189 S HA 0.525 4.941 4.470 -0.089 0.000 0.275 189 S C 1.395 176.075 174.600 0.133 0.000 1.345 189 S CA 0.122 58.371 58.200 0.082 0.000 1.031 189 S CB 1.090 64.350 63.200 0.100 0.000 0.892 189 S HN 1.989 nan 8.310 nan 0.000 0.529 190 A N 2.482 125.343 122.820 0.068 0.000 1.908 190 A HA -0.071 4.195 4.320 -0.089 0.000 0.218 190 A C 2.291 179.910 177.584 0.059 0.000 1.181 190 A CA 2.232 54.266 52.037 -0.004 0.000 0.627 190 A CB -2.012 17.006 19.000 0.031 0.000 0.818 190 A HN 0.930 nan 8.150 nan 0.000 0.445 191 T N -1.054 113.608 114.554 0.181 0.000 2.759 191 T HA -0.167 4.129 4.350 -0.089 0.000 0.269 191 T C 1.592 176.442 174.700 0.251 0.000 1.042 191 T CA 1.642 63.878 62.100 0.227 0.000 1.140 191 T CB -0.380 68.602 68.868 0.191 0.000 0.864 191 T HN 0.463 nan 8.240 nan 0.000 0.455 192 F N 0.453 120.496 119.950 0.155 0.000 2.163 192 F HA 0.042 4.514 4.527 -0.091 0.000 0.297 192 F C 2.244 178.244 175.800 0.333 0.000 1.094 192 F CA 0.877 59.004 58.000 0.211 0.000 1.290 192 F CB -0.247 38.877 39.000 0.207 0.000 1.017 192 F HN 0.278 nan 8.300 nan 0.000 0.483 193 W N 0.397 121.839 121.300 0.237 0.000 2.363 193 W HA -0.230 4.375 4.660 -0.092 0.000 0.296 193 W C 1.677 178.243 176.519 0.079 0.000 1.212 193 W CA 1.604 58.998 57.345 0.082 0.000 1.260 193 W CB -0.613 28.742 29.460 -0.174 0.000 1.131 193 W HN 0.057 nan 8.180 nan 0.000 0.530 194 H N 0.285 119.363 119.070 0.013 0.000 2.563 194 H HA -0.017 4.486 4.556 -0.088 0.000 0.272 194 H C 0.051 175.298 175.328 -0.135 0.000 1.005 194 H CA 0.782 56.760 56.048 -0.117 0.000 1.171 194 H CB -0.574 29.203 29.762 0.026 0.000 1.351 194 H HN 0.022 nan 8.280 nan 0.000 0.602 195 N N 1.277 119.959 118.700 -0.029 0.000 2.426 195 N HA 0.064 4.751 4.740 -0.089 0.000 0.257 195 N C -1.961 173.496 175.510 -0.088 0.000 1.002 195 N CA -2.224 50.784 53.050 -0.071 0.000 0.942 195 N CB 1.692 40.105 38.487 -0.124 0.000 1.112 195 N HN -0.108 nan 8.380 nan 0.000 0.499 196 P HA -0.119 nan 4.420 nan 0.000 0.219 196 P C 1.126 178.450 177.300 0.039 0.000 1.146 196 P CA 0.951 64.036 63.100 -0.025 0.000 0.808 196 P CB 0.275 31.944 31.700 -0.052 0.000 0.779 197 R N -0.568 119.933 120.500 0.002 0.000 2.148 197 R HA -0.034 4.252 4.340 -0.089 0.000 0.227 197 R C 0.120 176.478 176.300 0.096 0.000 1.103 197 R CA 0.652 56.775 56.100 0.039 0.000 0.983 197 R CB -0.308 29.981 30.300 -0.019 0.000 0.874 197 R HN 0.188 nan 8.270 nan 0.000 0.451 198 N N 1.059 119.738 118.700 -0.035 0.000 2.470 198 N HA -0.032 4.655 4.740 -0.089 0.000 0.268 198 N C -1.041 174.381 175.510 -0.146 0.000 1.136 198 N CA 0.287 53.191 53.050 -0.244 0.000 0.961 198 N CB 0.810 38.906 38.487 -0.651 0.000 1.067 198 N HN 0.266 nan 8.380 nan 0.000 0.468 199 H N 2.658 121.434 119.070 -0.489 0.000 2.466 199 H HA 0.352 4.852 4.556 -0.094 0.000 0.338 199 H C -1.150 173.806 175.328 -0.619 0.000 1.091 199 H CA -0.553 55.087 56.048 -0.679 0.000 1.207 199 H CB 0.621 29.875 29.762 -0.846 0.000 1.466 199 H HN 0.316 nan 8.280 nan 0.000 0.493 200 F N 4.069 123.682 119.950 -0.562 0.000 2.493 200 F HA 0.430 4.902 4.527 -0.092 0.000 0.329 200 F C 0.224 175.826 175.800 -0.329 0.000 1.126 200 F CA -0.816 57.071 58.000 -0.188 0.000 0.937 200 F CB 1.744 40.832 39.000 0.146 0.000 1.146 200 F HN 0.376 nan 8.300 nan 0.000 0.442 201 R N 2.469 123.003 120.500 0.057 0.000 2.574 201 R HA 0.633 4.920 4.340 -0.089 0.000 0.288 201 R C -1.795 174.558 176.300 0.088 0.000 1.004 201 R CA -0.505 55.594 56.100 -0.001 0.000 0.895 201 R CB 1.658 31.900 30.300 -0.096 0.000 1.191 201 R HN 0.885 nan 8.270 nan 0.000 0.444 202 c N 4.150 122.639 118.600 -0.185 0.000 2.307 202 c HA 0.461 4.978 4.570 -0.089 0.000 0.340 202 c C -0.444 173.487 174.090 -0.266 0.000 1.275 202 c CA -0.161 55.820 56.329 -0.580 0.000 1.811 202 c CB 0.872 42.855 42.510 -0.878 0.000 2.372 202 c HN 0.914 nan 8.230 nan 0.000 0.531 203 Q N 4.433 124.130 119.800 -0.171 0.000 2.340 203 Q HA 0.694 4.981 4.340 -0.089 0.000 0.268 203 Q C -1.760 174.187 176.000 -0.088 0.000 1.031 203 Q CA -0.509 55.243 55.803 -0.084 0.000 0.804 203 Q CB 1.967 30.710 28.738 0.009 0.000 1.286 203 Q HN 0.686 nan 8.270 nan 0.000 0.448 204 V N 4.116 123.969 119.914 -0.102 0.000 2.378 204 V HA 0.256 4.323 4.120 -0.089 0.000 0.288 204 V C -0.522 175.519 176.094 -0.088 0.000 1.016 204 V CA -0.669 61.569 62.300 -0.105 0.000 0.840 204 V CB 1.529 33.261 31.823 -0.152 0.000 0.994 204 V HN 0.796 nan 8.190 nan 0.000 0.431 205 Q N 4.074 123.827 119.800 -0.078 0.000 2.337 205 Q HA 0.387 4.674 4.340 -0.089 0.000 0.255 205 Q C -1.271 174.618 176.000 -0.185 0.000 0.997 205 Q CA -0.460 55.255 55.803 -0.146 0.000 0.925 205 Q CB 0.802 29.453 28.738 -0.146 0.000 1.212 205 Q HN 0.665 nan 8.270 nan 0.000 0.436 206 F N 5.282 125.037 119.950 -0.326 0.000 2.404 206 F HA 0.312 4.751 4.527 -0.146 0.000 0.354 206 F C -0.842 174.773 175.800 -0.308 0.000 1.122 206 F CA -0.604 57.235 58.000 -0.268 0.000 1.080 206 F CB 0.731 39.611 39.000 -0.200 0.000 1.131 206 F HN 0.543 nan 8.300 nan 0.000 0.471 207 H N 5.523 124.167 119.070 -0.710 0.000 2.594 207 H HA 0.453 5.000 4.556 -0.014 0.000 0.304 207 H C 0.280 175.042 175.328 -0.943 0.000 1.068 207 H CA -0.058 55.647 56.048 -0.572 0.000 1.308 207 H CB 1.167 30.777 29.762 -0.252 0.000 1.409 207 H HN 0.913 nan 8.280 nan 0.000 0.460 208 G N 2.605 111.059 108.800 -0.577 0.000 3.302 208 G HA2 0.365 4.271 3.960 -0.089 0.000 0.170 208 G HA3 0.365 4.271 3.960 -0.089 0.000 0.170 208 G C -0.207 174.612 174.900 -0.134 0.000 1.119 208 G CA -0.768 44.093 45.100 -0.398 0.000 0.826 208 G HN 0.422 nan 8.290 nan 0.000 0.646 209 L N 1.470 122.653 121.223 -0.067 0.000 2.452 209 L HA 0.364 4.651 4.340 -0.089 0.000 0.267 209 L C 1.052 177.900 176.870 -0.037 0.000 1.188 209 L CA -0.425 54.391 54.840 -0.039 0.000 0.821 209 L CB 1.112 43.145 42.059 -0.043 0.000 1.102 209 L HN 0.624 nan 8.230 nan 0.000 0.470 210 S N 0.305 115.996 115.700 -0.015 0.000 2.745 210 S HA 0.271 4.687 4.470 -0.089 0.000 0.292 210 S C 0.721 175.320 174.600 -0.002 0.000 1.127 210 S CA -0.848 57.346 58.200 -0.010 0.000 1.007 210 S CB 1.231 64.428 63.200 -0.006 0.000 1.165 210 S HN 0.639 nan 8.310 nan 0.000 0.544 211 E N 1.369 121.569 120.200 0.001 0.000 2.058 211 E HA -0.211 4.085 4.350 -0.089 0.000 0.194 211 E C 1.940 178.552 176.600 0.021 0.000 0.997 211 E CA 1.462 57.867 56.400 0.008 0.000 0.801 211 E CB -0.262 29.442 29.700 0.006 0.000 0.746 211 E HN 0.826 nan 8.360 nan 0.000 0.450 212 E N 1.783 121.994 120.200 0.019 0.000 2.338 212 E HA -0.125 4.171 4.350 -0.089 0.000 0.197 212 E C -0.205 176.419 176.600 0.040 0.000 1.007 212 E CA 0.651 57.065 56.400 0.024 0.000 0.849 212 E CB -0.217 29.492 29.700 0.014 0.000 0.774 212 E HN 0.146 nan 8.360 nan 0.000 0.506 213 D N 2.195 122.625 120.400 0.050 0.000 2.424 213 D HA 0.083 4.670 4.640 -0.089 0.000 0.244 213 D C -0.257 176.119 176.300 0.127 0.000 1.134 213 D CA 0.188 54.237 54.000 0.082 0.000 0.881 213 D CB 0.830 41.682 40.800 0.085 0.000 1.191 213 D HN 0.048 nan 8.370 nan 0.000 0.445 214 K N 1.975 122.457 120.400 0.136 0.000 2.339 214 K HA 0.149 4.416 4.320 -0.089 0.000 0.286 214 K C -0.143 176.619 176.600 0.270 0.000 1.050 214 K CA -0.275 56.102 56.287 0.149 0.000 0.956 214 K CB 1.556 34.105 32.500 0.083 0.000 0.990 214 K HN 0.453 nan 8.250 nan 0.000 0.475 215 W N 6.681 127.991 121.300 0.016 0.000 2.466 215 W HA 0.212 4.835 4.660 -0.063 0.000 0.303 215 W C -2.252 174.275 176.519 0.013 0.000 0.999 215 W CA -1.889 55.467 57.345 0.019 0.000 1.437 215 W CB 1.560 31.035 29.460 0.025 0.000 1.274 215 W HN 0.479 nan 8.180 nan 0.000 0.417 216 P HA 0.254 nan 4.420 nan 0.000 0.227 216 P C -0.645 176.403 177.300 -0.420 0.000 1.801 216 P CA 0.450 63.360 63.100 -0.316 0.000 0.971 216 P CB 0.562 32.114 31.700 -0.246 0.000 1.653 217 E N -1.246 118.638 120.200 -0.527 0.000 2.393 217 E HA 0.546 4.843 4.350 -0.089 0.000 0.265 217 E C 0.985 177.551 176.600 -0.057 0.000 0.941 217 E CA -0.895 55.304 56.400 -0.334 0.000 0.801 217 E CB 1.022 30.435 29.700 -0.478 0.000 1.313 217 E HN -0.024 nan 8.360 nan 0.000 0.435 218 G N -0.004 108.793 108.800 -0.005 0.000 2.603 218 G HA2 -0.066 3.840 3.960 -0.089 0.000 0.214 218 G HA3 -0.066 3.840 3.960 -0.089 0.000 0.214 218 G C 0.542 175.510 174.900 0.114 0.000 1.140 218 G CA 0.258 45.387 45.100 0.048 0.000 0.800 218 G HN 0.374 nan 8.290 nan 0.000 0.533 219 S N 0.877 116.681 115.700 0.172 0.000 2.617 219 S HA 0.531 4.947 4.470 -0.089 0.000 0.269 219 S C -2.760 172.054 174.600 0.357 0.000 1.292 219 S CA -1.321 57.019 58.200 0.233 0.000 1.010 219 S CB 1.569 64.915 63.200 0.243 0.000 0.944 219 S HN -0.062 nan 8.310 nan 0.000 0.536 220 P HA 0.176 nan 4.420 nan 0.000 0.268 220 P C -0.550 176.660 177.300 -0.150 0.000 1.204 220 P CA -0.302 62.836 63.100 0.064 0.000 0.768 220 P CB 0.286 31.984 31.700 -0.002 0.000 0.842 221 K N 5.231 125.407 120.400 -0.373 0.000 2.447 221 K HA 0.051 4.317 4.320 -0.089 0.000 0.281 221 K C -1.801 174.417 176.600 -0.638 0.000 1.031 221 K CA -1.199 54.498 56.287 -0.984 0.000 1.019 221 K CB -0.056 32.156 32.500 -0.480 0.000 0.918 221 K HN 0.327 nan 8.250 nan 0.000 0.476 222 P HA 0.020 nan 4.420 nan 0.000 0.225 222 P C -0.173 177.090 177.300 -0.061 0.000 1.813 222 P CA -0.358 62.571 63.100 -0.285 0.000 1.013 222 P CB -0.170 31.390 31.700 -0.234 0.000 1.961 223 V N -0.478 119.387 119.914 -0.083 0.000 3.264 223 V HA 0.336 4.402 4.120 -0.089 0.000 0.304 223 V C 0.647 176.760 176.094 0.032 0.000 1.086 223 V CA -0.343 61.934 62.300 -0.039 0.000 1.090 223 V CB -0.499 31.288 31.823 -0.059 0.000 1.112 223 V HN 0.170 nan 8.190 nan 0.000 0.472 224 T N 4.022 118.551 114.554 -0.040 0.000 2.908 224 T HA 0.374 4.670 4.350 -0.089 0.000 0.301 224 T C -0.036 174.635 174.700 -0.048 0.000 1.019 224 T CA 0.429 62.475 62.100 -0.091 0.000 1.152 224 T CB -0.329 68.477 68.868 -0.103 0.000 0.966 224 T HN 1.054 nan 8.240 nan 0.000 0.540 225 Q N 1.914 121.687 119.800 -0.045 0.000 2.647 225 Q HA 0.393 4.680 4.340 -0.089 0.000 0.283 225 Q C -1.771 174.193 176.000 -0.061 0.000 0.943 225 Q CA -1.228 54.553 55.803 -0.038 0.000 0.813 225 Q CB 1.216 29.953 28.738 -0.002 0.000 1.477 225 Q HN 0.318 nan 8.270 nan 0.000 0.393 226 N N 1.093 119.746 118.700 -0.078 0.000 2.430 226 N HA 0.603 5.289 4.740 -0.089 0.000 0.292 226 N C -1.112 174.348 175.510 -0.083 0.000 1.051 226 N CA -0.223 52.772 53.050 -0.091 0.000 0.917 226 N CB 1.308 39.726 38.487 -0.116 0.000 1.164 226 N HN 0.527 nan 8.380 nan 0.000 0.484 227 I N 0.900 121.419 120.570 -0.085 0.000 2.498 227 I HA 0.323 4.440 4.170 -0.089 0.000 0.290 227 I C -0.252 175.811 176.117 -0.091 0.000 1.032 227 I CA -0.308 60.943 61.300 -0.081 0.000 1.073 227 I CB 1.716 39.667 38.000 -0.083 0.000 1.251 227 I HN 0.260 nan 8.210 nan 0.000 0.426 228 S N 3.339 118.990 115.700 -0.083 0.000 2.627 228 S HA 0.922 5.339 4.470 -0.089 0.000 0.283 228 S C -0.926 173.636 174.600 -0.064 0.000 1.127 228 S CA -0.745 57.400 58.200 -0.091 0.000 0.863 228 S CB 2.273 65.411 63.200 -0.102 0.000 1.121 228 S HN 0.711 nan 8.310 nan 0.000 0.479 229 A N 1.252 124.030 122.820 -0.069 0.000 2.454 229 A HA 0.853 5.120 4.320 -0.089 0.000 0.302 229 A C -1.016 176.554 177.584 -0.024 0.000 1.079 229 A CA -0.785 51.232 52.037 -0.033 0.000 0.731 229 A CB 1.351 20.333 19.000 -0.030 0.000 1.299 229 A HN 0.861 nan 8.150 nan 0.000 0.413 230 E N 0.156 120.363 120.200 0.011 0.000 2.416 230 E HA 0.829 5.125 4.350 -0.089 0.000 0.273 230 E C -0.754 175.873 176.600 0.044 0.000 0.935 230 E CA -0.975 55.410 56.400 -0.025 0.000 0.784 230 E CB 2.195 31.874 29.700 -0.036 0.000 1.301 230 E HN 1.326 nan 8.360 nan 0.000 0.454 231 A N 0.948 123.784 122.820 0.026 0.000 2.587 231 A HA 0.638 4.905 4.320 -0.089 0.000 0.293 231 A C -2.152 175.514 177.584 0.136 0.000 1.087 231 A CA -0.906 51.248 52.037 0.194 0.000 0.692 231 A CB 0.892 20.108 19.000 0.360 0.000 1.291 231 A HN 0.594 nan 8.150 nan 0.000 0.407 232 W N 0.565 122.039 121.300 0.290 0.000 2.627 232 W HA 0.569 5.178 4.660 -0.084 0.000 0.339 232 W C 0.870 177.360 176.519 -0.049 0.000 1.058 232 W CA 0.088 57.563 57.345 0.217 0.000 1.223 232 W CB 1.723 31.253 29.460 0.118 0.000 1.389 232 W HN 1.079 nan 8.180 nan 0.000 0.541 233 G N 1.958 110.862 108.800 0.174 0.000 2.614 233 G HA2 0.488 4.395 3.960 -0.089 0.000 0.239 233 G HA3 0.488 4.395 3.960 -0.089 0.000 0.239 233 G C -0.549 174.130 174.900 -0.367 0.000 1.240 233 G CA -0.579 44.292 45.100 -0.381 0.000 0.842 233 G HN 0.568 nan 8.290 nan 0.000 0.584 234 R N -0.046 120.115 120.500 -0.564 0.000 2.604 234 R HA 0.674 4.961 4.340 -0.089 0.000 0.270 234 R C -0.485 175.746 176.300 -0.115 0.000 1.052 234 R CA -0.731 55.224 56.100 -0.242 0.000 0.902 234 R CB 1.036 31.234 30.300 -0.169 0.000 1.233 234 R HN 0.717 nan 8.270 nan 0.000 0.455 235 A N 0.000 122.773 122.820 -0.078 0.000 2.254 235 A HA 0.000 4.267 4.320 -0.089 0.000 0.244 235 A CA 0.000 51.959 52.037 -0.131 0.000 0.836 235 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486