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 2vlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 1 G C 0.000 174.718 174.900 -0.303 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 2 S N -0.460 115.037 115.700 -0.340 0.000 2.617 2 S HA 0.691 5.132 4.470 -0.047 0.000 0.269 2 S C -0.555 173.676 174.600 -0.616 0.000 1.292 2 S CA -0.039 57.949 58.200 -0.354 0.000 1.010 2 S CB 0.692 63.788 63.200 -0.174 0.000 0.944 2 S HN 0.564 nan 8.310 nan 0.000 0.536 3 H N -0.534 118.509 119.070 -0.044 0.000 2.985 3 H HA 0.659 5.188 4.556 -0.047 0.000 0.360 3 H C -0.700 174.593 175.328 -0.058 0.000 1.221 3 H CA -0.803 55.199 56.048 -0.078 0.000 1.121 3 H CB 1.845 31.498 29.762 -0.182 0.000 1.854 3 H HN 0.663 nan 8.280 nan 0.000 0.551 4 S N 1.081 116.846 115.700 0.108 0.000 2.570 4 S HA 0.571 5.012 4.470 -0.047 0.000 0.270 4 S C -1.189 173.469 174.600 0.097 0.000 1.149 4 S CA -0.991 57.258 58.200 0.081 0.000 0.837 4 S CB 1.972 65.207 63.200 0.057 0.000 1.124 4 S HN 0.616 nan 8.310 nan 0.000 0.465 5 M N 2.108 121.780 119.600 0.120 0.000 2.326 5 M HA 0.631 5.082 4.480 -0.047 0.000 0.306 5 M C -1.492 174.872 176.300 0.108 0.000 1.054 5 M CA -0.392 54.997 55.300 0.148 0.000 0.922 5 M CB 1.562 34.288 32.600 0.210 0.000 1.632 5 M HN 0.804 nan 8.290 nan 0.000 0.436 6 R N 3.532 124.037 120.500 0.009 0.000 2.673 6 R HA 0.445 4.756 4.340 -0.047 0.000 0.281 6 R C -2.116 173.897 176.300 -0.478 0.000 0.991 6 R CA -0.627 55.352 56.100 -0.202 0.000 0.896 6 R CB 2.035 32.162 30.300 -0.288 0.000 1.201 6 R HN 0.685 nan 8.270 nan 0.000 0.457 7 Y N 1.381 121.400 120.300 -0.469 0.000 2.393 7 Y HA 0.506 5.026 4.550 -0.050 0.000 0.341 7 Y C -0.304 175.014 175.900 -0.969 0.000 0.988 7 Y CA -0.602 57.116 58.100 -0.635 0.000 1.078 7 Y CB 1.620 39.699 38.460 -0.636 0.000 1.203 7 Y HN 0.377 nan 8.280 nan 0.000 0.453 8 F N 3.444 123.141 119.950 -0.421 0.000 2.493 8 F HA 0.587 5.085 4.527 -0.049 0.000 0.329 8 F C -1.163 174.305 175.800 -0.554 0.000 1.126 8 F CA -1.005 56.803 58.000 -0.322 0.000 0.937 8 F CB 1.128 40.036 39.000 -0.153 0.000 1.146 8 F HN 0.208 nan 8.300 nan 0.000 0.442 9 F N 0.808 120.784 119.950 0.044 0.000 2.518 9 F HA 0.617 5.115 4.527 -0.048 0.000 0.323 9 F C -0.120 175.632 175.800 -0.080 0.000 1.129 9 F CA -0.890 57.065 58.000 -0.075 0.000 0.920 9 F CB 2.275 41.298 39.000 0.039 0.000 1.160 9 F HN 0.232 nan 8.300 nan 0.000 0.440 10 T N 1.137 115.682 114.554 -0.015 0.000 2.824 10 T HA 0.506 4.827 4.350 -0.047 0.000 0.282 10 T C -0.814 173.938 174.700 0.088 0.000 0.993 10 T CA -0.881 61.237 62.100 0.031 0.000 0.967 10 T CB 1.631 70.498 68.868 -0.001 0.000 0.960 10 T HN 0.527 nan 8.240 nan 0.000 0.441 11 S N 2.686 118.495 115.700 0.181 0.000 2.707 11 S HA 0.638 5.080 4.470 -0.047 0.000 0.303 11 S C -0.969 173.749 174.600 0.196 0.000 1.132 11 S CA -0.558 57.813 58.200 0.284 0.000 1.046 11 S CB 0.427 63.864 63.200 0.396 0.000 1.004 11 S HN 0.484 nan 8.310 nan 0.000 0.483 12 V N 4.905 124.919 119.914 0.167 0.000 2.487 12 V HA 0.601 4.693 4.120 -0.047 0.000 0.298 12 V C 0.446 176.608 176.094 0.113 0.000 1.028 12 V CA -0.795 61.574 62.300 0.115 0.000 0.860 12 V CB 1.581 33.444 31.823 0.066 0.000 0.991 12 V HN 0.989 nan 8.190 nan 0.000 0.427 13 S N 6.079 121.847 115.700 0.112 0.000 2.652 13 S HA 0.754 5.196 4.470 -0.047 0.000 0.270 13 S C -0.316 174.321 174.600 0.061 0.000 1.243 13 S CA -0.896 57.364 58.200 0.102 0.000 0.999 13 S CB 1.351 64.634 63.200 0.138 0.000 0.973 13 S HN 0.761 nan 8.310 nan 0.000 0.544 14 R N -0.178 120.355 120.500 0.054 0.000 2.837 14 R HA 0.597 4.909 4.340 -0.047 0.000 0.271 14 R C -3.348 172.971 176.300 0.032 0.000 0.993 14 R CA -2.284 53.834 56.100 0.030 0.000 0.931 14 R CB -0.315 30.001 30.300 0.025 0.000 1.206 14 R HN 0.386 nan 8.270 nan 0.000 0.474 15 P HA 0.220 nan 4.420 nan 0.000 0.270 15 P C 0.460 177.774 177.300 0.024 0.000 1.223 15 P CA 0.733 63.847 63.100 0.023 0.000 0.785 15 P CB 0.493 32.199 31.700 0.011 0.000 0.923 16 G N 0.928 109.744 108.800 0.026 0.000 2.545 16 G HA2 -0.229 3.703 3.960 -0.047 0.000 0.216 16 G HA3 -0.229 3.703 3.960 -0.047 0.000 0.216 16 G C 0.302 175.219 174.900 0.028 0.000 1.314 16 G CA 0.100 45.215 45.100 0.023 0.000 0.906 16 G HN 0.576 nan 8.290 nan 0.000 0.563 17 R N -1.751 118.764 120.500 0.025 0.000 1.364 17 R HA -0.187 4.124 4.340 -0.047 0.000 0.054 17 R C 1.660 177.973 176.300 0.023 0.000 0.950 17 R CA 2.395 58.508 56.100 0.021 0.000 1.972 17 R CB -1.927 28.383 30.300 0.017 0.000 0.282 17 R HN 2.338 nan 8.270 nan 0.000 0.723 18 G N 3.896 112.710 108.800 0.024 0.000 2.272 18 G HA2 0.182 4.113 3.960 -0.047 0.000 0.247 18 G HA3 0.182 4.113 3.960 -0.047 0.000 0.247 18 G C 0.275 175.195 174.900 0.034 0.000 1.272 18 G CA -0.088 45.028 45.100 0.026 0.000 0.921 18 G HN 0.169 nan 8.290 nan 0.000 0.495 19 E N 2.456 122.677 120.200 0.035 0.000 2.415 19 E HA 0.084 4.405 4.350 -0.047 0.000 0.262 19 E C -1.768 174.867 176.600 0.058 0.000 1.038 19 E CA -0.869 55.558 56.400 0.045 0.000 0.921 19 E CB 0.756 30.482 29.700 0.043 0.000 0.950 19 E HN 0.347 nan 8.360 nan 0.000 0.438 20 P HA 0.250 nan 4.420 nan 0.000 0.281 20 P C -0.461 176.916 177.300 0.127 0.000 1.249 20 P CA -0.391 62.770 63.100 0.102 0.000 0.810 20 P CB 1.082 32.854 31.700 0.120 0.000 1.008 21 R N 1.743 122.327 120.500 0.140 0.000 2.532 21 R HA 0.595 4.907 4.340 -0.047 0.000 0.295 21 R C -1.574 174.885 176.300 0.265 0.000 0.968 21 R CA -0.693 55.502 56.100 0.160 0.000 0.916 21 R CB 0.714 31.067 30.300 0.087 0.000 1.124 21 R HN 0.448 nan 8.270 nan 0.000 0.463 22 F N 4.962 124.985 119.950 0.122 0.000 2.547 22 F HA 0.563 5.060 4.527 -0.050 0.000 0.316 22 F C -1.484 174.423 175.800 0.179 0.000 1.121 22 F CA -0.729 57.390 58.000 0.198 0.000 0.911 22 F CB 1.190 40.365 39.000 0.292 0.000 1.179 22 F HN 0.364 nan 8.300 nan 0.000 0.443 23 I N 4.991 125.285 120.570 -0.459 0.000 2.582 23 I HA 0.734 4.875 4.170 -0.047 0.000 0.292 23 I C -0.936 174.849 176.117 -0.555 0.000 1.066 23 I CA -0.852 60.221 61.300 -0.379 0.000 1.053 23 I CB 2.147 40.034 38.000 -0.189 0.000 1.241 23 I HN 0.762 nan 8.210 nan 0.000 0.421 24 A N 5.734 128.356 122.820 -0.330 0.000 2.356 24 A HA 0.892 5.184 4.320 -0.047 0.000 0.310 24 A C -0.892 176.565 177.584 -0.212 0.000 1.075 24 A CA -0.596 51.232 52.037 -0.347 0.000 0.746 24 A CB 1.588 20.480 19.000 -0.180 0.000 1.221 24 A HN 0.633 nan 8.150 nan 0.000 0.443 25 V N -0.338 119.444 119.914 -0.220 0.000 2.876 25 V HA 1.014 5.105 4.120 -0.047 0.000 0.312 25 V C 0.057 176.057 176.094 -0.156 0.000 1.085 25 V CA -0.120 62.086 62.300 -0.158 0.000 0.945 25 V CB 1.554 33.330 31.823 -0.079 0.000 1.017 25 V HN 1.516 nan 8.190 nan 0.000 0.428 26 G N 1.499 110.059 108.800 -0.400 0.000 2.524 26 G HA2 0.722 4.654 3.960 -0.047 0.000 0.310 26 G HA3 0.722 4.654 3.960 -0.047 0.000 0.310 26 G C -2.136 172.500 174.900 -0.441 0.000 1.279 26 G CA -0.707 44.014 45.100 -0.632 0.000 0.974 26 G HN 0.717 nan 8.290 nan 0.000 0.484 27 Y N 0.203 120.532 120.300 0.048 0.000 2.442 27 Y HA 0.492 5.016 4.550 -0.043 0.000 0.344 27 Y C -0.211 175.885 175.900 0.327 0.000 0.976 27 Y CA -0.739 57.537 58.100 0.292 0.000 1.040 27 Y CB 2.977 41.572 38.460 0.224 0.000 1.228 27 Y HN 0.369 nan 8.280 nan 0.000 0.451 28 V N 4.857 125.037 119.914 0.443 0.000 2.334 28 V HA 0.258 4.350 4.120 -0.047 0.000 0.281 28 V C -0.198 176.058 176.094 0.271 0.000 1.016 28 V CA -0.606 61.827 62.300 0.222 0.000 0.832 28 V CB 0.685 32.521 31.823 0.022 0.000 0.999 28 V HN 0.994 nan 8.190 nan 0.000 0.439 29 D N 3.383 123.911 120.400 0.213 0.000 3.927 29 D HA -0.244 4.367 4.640 -0.047 0.000 0.142 29 D C 0.621 177.074 176.300 0.256 0.000 0.830 29 D CA 1.919 56.034 54.000 0.192 0.000 1.091 29 D CB -0.322 40.602 40.800 0.207 0.000 0.495 29 D HN 0.690 nan 8.370 nan 0.000 0.489 30 D N 0.613 121.202 120.400 0.316 0.000 2.424 30 D HA 0.130 4.741 4.640 -0.047 0.000 0.220 30 D C -0.271 176.416 176.300 0.644 0.000 1.150 30 D CA 0.385 54.624 54.000 0.398 0.000 0.831 30 D CB 0.379 41.324 40.800 0.242 0.000 0.981 30 D HN 0.059 nan 8.370 nan 0.000 0.500 31 T N 1.149 116.061 114.554 0.597 0.000 2.788 31 T HA 0.135 4.456 4.350 -0.047 0.000 0.296 31 T C 0.066 174.949 174.700 0.304 0.000 1.009 31 T CA -0.503 61.868 62.100 0.452 0.000 0.949 31 T CB 2.339 71.458 68.868 0.418 0.000 0.946 31 T HN -0.052 nan 8.240 nan 0.000 0.453 32 Q N 2.717 122.491 119.800 -0.043 0.000 2.311 32 Q HA 0.179 4.490 4.340 -0.047 0.000 0.272 32 Q C -0.091 175.813 176.000 -0.161 0.000 1.012 32 Q CA 0.104 55.598 55.803 -0.515 0.000 0.891 32 Q CB 0.295 28.611 28.738 -0.703 0.000 1.201 32 Q HN 0.832 nan 8.270 nan 0.000 0.391 33 F N 2.809 122.545 119.950 -0.357 0.000 2.789 33 F HA 0.285 4.783 4.527 -0.048 0.000 0.320 33 F C -0.307 175.322 175.800 -0.286 0.000 1.079 33 F CA -0.305 57.454 58.000 -0.402 0.000 1.205 33 F CB 0.204 38.873 39.000 -0.552 0.000 1.046 33 F HN 0.182 nan 8.300 nan 0.000 0.586 34 V N 0.336 119.775 119.914 -0.791 0.000 3.181 34 V HA 0.864 4.956 4.120 -0.047 0.000 0.308 34 V C -0.976 174.929 176.094 -0.315 0.000 1.214 34 V CA -1.223 60.814 62.300 -0.439 0.000 1.053 34 V CB 1.996 33.603 31.823 -0.360 0.000 1.069 34 V HN 0.574 nan 8.190 nan 0.000 0.441 35 R N 1.012 121.430 120.500 -0.138 0.000 2.680 35 R HA 0.804 5.115 4.340 -0.047 0.000 0.269 35 R C -2.208 174.137 176.300 0.075 0.000 1.026 35 R CA -0.622 55.432 56.100 -0.078 0.000 0.889 35 R CB 1.961 32.193 30.300 -0.114 0.000 1.241 35 R HN 0.897 nan 8.270 nan 0.000 0.463 36 F N 1.380 121.286 119.950 -0.073 0.000 2.565 36 F HA 0.542 5.039 4.527 -0.051 0.000 0.313 36 F C -1.560 174.233 175.800 -0.012 0.000 1.091 36 F CA -0.651 57.348 58.000 -0.002 0.000 0.915 36 F CB 2.428 41.479 39.000 0.085 0.000 1.208 36 F HN 0.709 nan 8.300 nan 0.000 0.453 37 D N 2.400 122.276 120.400 -0.873 0.000 2.736 37 D HA 0.160 4.771 4.640 -0.047 0.000 0.243 37 D C 0.356 176.237 176.300 -0.699 0.000 1.304 37 D CA 0.014 53.674 54.000 -0.566 0.000 0.934 37 D CB 2.050 42.668 40.800 -0.304 0.000 1.382 37 D HN 0.546 nan 8.370 nan 0.000 0.571 38 S N 2.411 117.908 115.700 -0.339 0.000 2.442 38 S HA -0.141 4.301 4.470 -0.047 0.000 0.236 38 S C 0.943 175.490 174.600 -0.090 0.000 1.007 38 S CA 0.803 58.929 58.200 -0.124 0.000 0.965 38 S CB 0.102 63.428 63.200 0.210 0.000 0.773 38 S HN 0.369 nan 8.310 nan 0.000 0.504 39 D N 1.877 122.218 120.400 -0.098 0.000 2.355 39 D HA 0.416 5.027 4.640 -0.047 0.000 0.218 39 D C 0.832 177.081 176.300 -0.085 0.000 1.004 39 D CA 0.563 54.525 54.000 -0.063 0.000 0.880 39 D CB 0.186 40.959 40.800 -0.045 0.000 0.911 39 D HN 0.609 nan 8.370 nan 0.000 0.528 40 A N 0.044 122.780 122.820 -0.140 0.000 2.252 40 A HA 0.651 4.943 4.320 -0.047 0.000 0.305 40 A C 1.374 178.902 177.584 -0.093 0.000 1.097 40 A CA 0.177 52.139 52.037 -0.125 0.000 0.849 40 A CB 0.878 19.778 19.000 -0.166 0.000 1.142 40 A HN 0.075 nan 8.150 nan 0.000 0.499 41 A N 0.043 122.820 122.820 -0.071 0.000 1.898 41 A HA 0.023 4.315 4.320 -0.047 0.000 0.214 41 A C 2.396 179.961 177.584 -0.032 0.000 1.183 41 A CA 2.097 54.108 52.037 -0.044 0.000 0.622 41 A CB -1.187 17.790 19.000 -0.039 0.000 0.824 41 A HN 1.626 nan 8.150 nan 0.000 0.444 42 S N -1.530 114.145 115.700 -0.041 0.000 2.382 42 S HA -0.192 4.249 4.470 -0.047 0.000 0.228 42 S C 0.866 175.485 174.600 0.032 0.000 1.027 42 S CA 1.311 59.503 58.200 -0.014 0.000 0.991 42 S CB -0.355 62.827 63.200 -0.029 0.000 0.823 42 S HN 0.536 nan 8.310 nan 0.000 0.469 43 Q N 0.362 120.183 119.800 0.036 0.000 2.475 43 Q HA -0.139 4.173 4.340 -0.047 0.000 0.280 43 Q C -0.537 175.654 176.000 0.318 0.000 1.234 43 Q CA 1.008 56.917 55.803 0.176 0.000 0.873 43 Q CB -1.617 27.215 28.738 0.156 0.000 1.256 43 Q HN 0.731 nan 8.270 nan 0.000 0.475 44 R N -0.476 120.190 120.500 0.276 0.000 2.795 44 R HA 0.559 4.871 4.340 -0.047 0.000 0.275 44 R C 0.076 176.601 176.300 0.374 0.000 0.981 44 R CA -1.307 54.956 56.100 0.271 0.000 0.917 44 R CB 1.085 31.459 30.300 0.123 0.000 1.202 44 R HN 0.110 nan 8.270 nan 0.000 0.469 45 M N 1.989 121.793 119.600 0.340 0.000 2.239 45 M HA 0.064 4.516 4.480 -0.047 0.000 0.348 45 M C -0.632 175.813 176.300 0.242 0.000 1.239 45 M CA 1.212 56.701 55.300 0.316 0.000 1.114 45 M CB 0.363 33.109 32.600 0.245 0.000 1.641 45 M HN 0.380 nan 8.290 nan 0.000 0.453 46 E N 5.978 126.263 120.200 0.142 0.000 2.312 46 E HA 0.540 4.861 4.350 -0.047 0.000 0.267 46 E C -2.625 173.946 176.600 -0.048 0.000 0.894 46 E CA -2.165 54.192 56.400 -0.071 0.000 0.773 46 E CB 1.392 31.033 29.700 -0.099 0.000 1.241 46 E HN 0.462 nan 8.360 nan 0.000 0.432 47 P HA 0.182 nan 4.420 nan 0.000 0.280 47 P C -0.236 176.978 177.300 -0.143 0.000 1.244 47 P CA -0.379 62.669 63.100 -0.087 0.000 0.784 47 P CB 0.988 32.578 31.700 -0.184 0.000 0.913 48 R N 0.978 121.376 120.500 -0.169 0.000 2.572 48 R HA 0.544 4.856 4.340 -0.047 0.000 0.370 48 R C 0.052 176.218 176.300 -0.224 0.000 1.005 48 R CA -0.285 55.699 56.100 -0.193 0.000 1.146 48 R CB 0.729 30.907 30.300 -0.204 0.000 1.390 48 R HN 0.577 nan 8.270 nan 0.000 0.553 49 A N 1.095 123.724 122.820 -0.320 0.000 2.572 49 A HA 0.587 4.878 4.320 -0.047 0.000 0.295 49 A C -2.233 175.078 177.584 -0.455 0.000 1.072 49 A CA -1.049 50.727 52.037 -0.436 0.000 0.691 49 A CB 1.890 20.431 19.000 -0.766 0.000 1.291 49 A HN -0.162 nan 8.150 nan 0.000 0.404 50 P HA -0.077 nan 4.420 nan 0.000 0.222 50 P C 1.300 178.557 177.300 -0.072 0.000 1.153 50 P CA 1.174 64.193 63.100 -0.135 0.000 0.798 50 P CB -0.116 31.569 31.700 -0.025 0.000 0.796 51 W N -0.251 121.057 121.300 0.014 0.000 2.467 51 W HA 0.033 4.671 4.660 -0.038 0.000 0.275 51 W C 1.431 177.958 176.519 0.013 0.000 1.239 51 W CA -0.142 57.209 57.345 0.009 0.000 1.266 51 W CB -1.516 27.936 29.460 -0.013 0.000 1.112 51 W HN -0.152 nan 8.180 nan 0.000 0.576 52 I N 1.958 122.350 120.570 -0.297 0.000 2.928 52 I HA -0.128 4.013 4.170 -0.047 0.000 0.266 52 I C 2.130 178.339 176.117 0.152 0.000 1.234 52 I CA 1.313 62.535 61.300 -0.130 0.000 1.483 52 I CB -0.388 37.429 38.000 -0.304 0.000 1.097 52 I HN -0.095 nan 8.210 nan 0.000 0.455 53 E N 0.111 120.386 120.200 0.124 0.000 2.409 53 E HA -0.237 4.085 4.350 -0.047 0.000 0.198 53 E C 1.665 178.386 176.600 0.202 0.000 1.024 53 E CA 0.807 57.315 56.400 0.181 0.000 0.861 53 E CB -0.059 29.662 29.700 0.036 0.000 0.788 53 E HN 0.711 nan 8.360 nan 0.000 0.521 54 Q N 0.658 120.559 119.800 0.168 0.000 2.403 54 Q HA 0.047 4.359 4.340 -0.047 0.000 0.203 54 Q C -0.104 175.980 176.000 0.141 0.000 0.932 54 Q CA 0.197 56.090 55.803 0.149 0.000 0.945 54 Q CB 0.259 29.075 28.738 0.130 0.000 1.045 54 Q HN 0.023 nan 8.270 nan 0.000 0.511 55 E N 1.756 122.029 120.200 0.122 0.000 2.338 55 E HA 0.234 4.556 4.350 -0.047 0.000 0.272 55 E C 0.185 176.944 176.600 0.265 0.000 1.029 55 E CA 0.223 56.635 56.400 0.018 0.000 0.872 55 E CB 1.166 30.527 29.700 -0.564 0.000 1.015 55 E HN 0.362 nan 8.360 nan 0.000 0.417 56 G N 2.594 111.526 108.800 0.221 0.000 2.563 56 G HA2 0.189 4.120 3.960 -0.047 0.000 0.283 56 G HA3 0.189 4.120 3.960 -0.047 0.000 0.283 56 G C -1.636 173.500 174.900 0.393 0.000 1.309 56 G CA -0.938 44.335 45.100 0.289 0.000 1.022 56 G HN 0.275 nan 8.290 nan 0.000 0.501 57 P HA -0.026 nan 4.420 nan 0.000 0.218 57 P C 1.461 178.922 177.300 0.270 0.000 1.149 57 P CA 1.058 64.361 63.100 0.339 0.000 0.817 57 P CB 0.240 32.067 31.700 0.212 0.000 0.785 58 E N -1.561 118.762 120.200 0.206 0.000 2.118 58 E HA -0.241 4.080 4.350 -0.047 0.000 0.195 58 E C 1.921 178.609 176.600 0.146 0.000 0.992 58 E CA 1.065 57.561 56.400 0.161 0.000 0.804 58 E CB -0.577 29.212 29.700 0.148 0.000 0.741 58 E HN 0.344 nan 8.360 nan 0.000 0.458 59 Y N -0.322 119.984 120.300 0.009 0.000 2.163 59 Y HA -0.226 4.293 4.550 -0.053 0.000 0.288 59 Y C 1.694 177.444 175.900 -0.250 0.000 1.136 59 Y CA 1.592 59.599 58.100 -0.156 0.000 1.147 59 Y CB -0.371 37.893 38.460 -0.327 0.000 0.987 59 Y HN 0.048 nan 8.280 nan 0.000 0.509 60 W N 0.806 122.215 121.300 0.181 0.000 2.363 60 W HA -0.156 4.503 4.660 -0.001 0.000 0.296 60 W C 2.027 178.537 176.519 -0.016 0.000 1.212 60 W CA 1.080 58.468 57.345 0.072 0.000 1.260 60 W CB -0.344 29.197 29.460 0.135 0.000 1.131 60 W HN 0.055 nan 8.180 nan 0.000 0.530 61 D N -0.704 119.812 120.400 0.193 0.000 2.178 61 D HA -0.084 4.527 4.640 -0.047 0.000 0.202 61 D C 2.369 178.681 176.300 0.021 0.000 0.974 61 D CA 1.668 55.732 54.000 0.106 0.000 0.841 61 D CB -0.937 39.924 40.800 0.102 0.000 0.953 61 D HN 0.217 nan 8.370 nan 0.000 0.478 62 G N 0.740 109.518 108.800 -0.038 0.000 2.396 62 G HA2 -0.176 3.756 3.960 -0.047 0.000 0.214 62 G HA3 -0.176 3.756 3.960 -0.047 0.000 0.214 62 G C 1.509 176.317 174.900 -0.153 0.000 1.166 62 G CA 0.210 45.261 45.100 -0.080 0.000 0.793 62 G HN 0.101 nan 8.290 nan 0.000 0.533 63 E N 0.854 120.887 120.200 -0.278 0.000 2.077 63 E HA -0.098 4.223 4.350 -0.047 0.000 0.193 63 E C 2.745 179.249 176.600 -0.160 0.000 0.989 63 E CA 1.410 57.641 56.400 -0.282 0.000 0.800 63 E CB -0.826 28.625 29.700 -0.415 0.000 0.746 63 E HN 0.340 nan 8.360 nan 0.000 0.452 64 T N 1.645 116.159 114.554 -0.068 0.000 2.674 64 T HA -0.202 4.119 4.350 -0.047 0.000 0.265 64 T C 1.946 176.579 174.700 -0.112 0.000 1.039 64 T CA 1.714 63.782 62.100 -0.052 0.000 1.150 64 T CB -0.258 68.645 68.868 0.059 0.000 0.864 64 T HN 0.246 nan 8.240 nan 0.000 0.427 65 R N 1.495 121.954 120.500 -0.067 0.000 2.103 65 R HA -0.150 4.161 4.340 -0.047 0.000 0.242 65 R C 2.152 178.402 176.300 -0.082 0.000 1.142 65 R CA 1.740 57.802 56.100 -0.062 0.000 0.960 65 R CB -0.189 30.092 30.300 -0.032 0.000 0.858 65 R HN 0.324 nan 8.270 nan 0.000 0.439 66 K N -0.080 120.265 120.400 -0.091 0.000 2.155 66 K HA -0.043 4.249 4.320 -0.047 0.000 0.203 66 K C 1.941 178.503 176.600 -0.063 0.000 1.052 66 K CA 1.051 57.305 56.287 -0.056 0.000 0.948 66 K CB 0.054 32.512 32.500 -0.070 0.000 0.728 66 K HN 0.082 nan 8.250 nan 0.000 0.448 67 V N 1.317 121.101 119.914 -0.217 0.000 2.951 67 V HA -0.113 3.978 4.120 -0.047 0.000 0.255 67 V C 1.596 177.477 176.094 -0.354 0.000 1.088 67 V CA 1.381 63.496 62.300 -0.308 0.000 1.109 67 V CB -0.098 31.490 31.823 -0.392 0.000 0.724 67 V HN 0.202 nan 8.190 nan 0.000 0.471 68 K N 0.125 120.319 120.400 -0.343 0.000 2.103 68 K HA -0.007 4.285 4.320 -0.047 0.000 0.204 68 K C 2.219 178.706 176.600 -0.189 0.000 1.052 68 K CA 1.246 57.375 56.287 -0.263 0.000 0.945 68 K CB -0.279 32.129 32.500 -0.154 0.000 0.722 68 K HN 0.512 nan 8.250 nan 0.000 0.443 69 A N 1.117 123.860 122.820 -0.130 0.000 1.877 69 A HA -0.198 4.093 4.320 -0.047 0.000 0.216 69 A C 1.695 179.162 177.584 -0.194 0.000 1.186 69 A CA 1.552 53.513 52.037 -0.126 0.000 0.620 69 A CB -0.778 18.172 19.000 -0.082 0.000 0.822 69 A HN 0.258 nan 8.150 nan 0.000 0.443 70 H N -0.418 118.470 119.070 -0.303 0.000 2.319 70 H HA -0.125 4.404 4.556 -0.046 0.000 0.297 70 H C 2.654 177.605 175.328 -0.628 0.000 1.097 70 H CA 1.969 57.777 56.048 -0.401 0.000 1.285 70 H CB -0.214 29.437 29.762 -0.185 0.000 1.368 70 H HN 0.539 nan 8.280 nan 0.000 0.495 71 S N -0.435 114.885 115.700 -0.633 0.000 2.383 71 S HA -0.142 4.299 4.470 -0.047 0.000 0.227 71 S C 1.901 176.223 174.600 -0.464 0.000 1.026 71 S CA 0.875 58.439 58.200 -1.059 0.000 0.981 71 S CB 0.042 62.690 63.200 -0.920 0.000 0.818 71 S HN 0.341 nan 8.310 nan 0.000 0.472 72 Q N 0.491 120.108 119.800 -0.304 0.000 2.245 72 Q HA 0.041 4.352 4.340 -0.047 0.000 0.201 72 Q C 2.191 178.081 176.000 -0.184 0.000 0.955 72 Q CA 1.211 56.906 55.803 -0.182 0.000 0.870 72 Q CB -1.030 27.628 28.738 -0.134 0.000 0.945 72 Q HN 0.542 nan 8.270 nan 0.000 0.461 73 T N 0.114 114.495 114.554 -0.288 0.000 2.737 73 T HA -0.118 4.203 4.350 -0.047 0.000 0.265 73 T C 1.430 176.002 174.700 -0.212 0.000 1.038 73 T CA 1.463 63.383 62.100 -0.300 0.000 1.144 73 T CB -0.243 68.345 68.868 -0.465 0.000 0.866 73 T HN 0.508 nan 8.240 nan 0.000 0.434 74 H N 0.205 119.251 119.070 -0.041 0.000 2.495 74 H HA 0.133 4.660 4.556 -0.048 0.000 0.287 74 H C 2.488 177.837 175.328 0.035 0.000 1.033 74 H CA 0.780 56.857 56.048 0.048 0.000 1.307 74 H CB 0.092 29.950 29.762 0.159 0.000 1.401 74 H HN 0.158 nan 8.280 nan 0.000 0.555 75 R N 0.976 121.515 120.500 0.065 0.000 2.073 75 R HA -0.132 4.180 4.340 -0.047 0.000 0.234 75 R C 1.834 178.145 176.300 0.019 0.000 1.134 75 R CA 1.516 57.644 56.100 0.047 0.000 0.952 75 R CB -0.333 29.972 30.300 0.008 0.000 0.850 75 R HN 0.149 nan 8.270 nan 0.000 0.433 76 V N 1.658 121.562 119.914 -0.016 0.000 2.407 76 V HA -0.229 3.862 4.120 -0.047 0.000 0.248 76 V C 1.674 177.736 176.094 -0.053 0.000 1.055 76 V CA 2.084 64.361 62.300 -0.039 0.000 1.049 76 V CB -0.533 31.257 31.823 -0.055 0.000 0.662 76 V HN 0.388 nan 8.190 nan 0.000 0.455 77 D N 0.163 120.551 120.400 -0.020 0.000 2.144 77 D HA -0.123 4.489 4.640 -0.047 0.000 0.199 77 D C 2.130 178.362 176.300 -0.114 0.000 0.984 77 D CA 1.084 55.050 54.000 -0.057 0.000 0.834 77 D CB -0.284 40.555 40.800 0.065 0.000 0.955 77 D HN 0.347 nan 8.370 nan 0.000 0.465 78 L N 0.437 121.650 121.223 -0.017 0.000 2.043 78 L HA -0.136 4.176 4.340 -0.047 0.000 0.212 78 L C 2.540 179.373 176.870 -0.062 0.000 1.075 78 L CA 1.653 56.495 54.840 0.003 0.000 0.752 78 L CB -0.625 41.490 42.059 0.093 0.000 0.891 78 L HN 0.100 nan 8.230 nan 0.000 0.432 79 G N -1.555 107.202 108.800 -0.071 0.000 2.421 79 G HA2 -0.165 3.767 3.960 -0.047 0.000 0.217 79 G HA3 -0.165 3.767 3.960 -0.047 0.000 0.217 79 G C 1.569 176.363 174.900 -0.177 0.000 1.143 79 G CA 0.986 46.033 45.100 -0.089 0.000 0.784 79 G HN 0.282 nan 8.290 nan 0.000 0.541 80 T N 1.573 115.970 114.554 -0.261 0.000 2.674 80 T HA -0.069 4.252 4.350 -0.047 0.000 0.265 80 T C 2.417 176.719 174.700 -0.663 0.000 1.039 80 T CA 0.976 62.794 62.100 -0.470 0.000 1.150 80 T CB -0.242 68.318 68.868 -0.513 0.000 0.864 80 T HN 0.136 nan 8.240 nan 0.000 0.427 81 L N 1.006 121.888 121.223 -0.568 0.000 2.083 81 L HA -0.075 4.237 4.340 -0.047 0.000 0.209 81 L C 2.794 179.555 176.870 -0.181 0.000 1.083 81 L CA 1.332 55.863 54.840 -0.515 0.000 0.752 81 L CB -0.520 40.969 42.059 -0.949 0.000 0.899 81 L HN 0.279 nan 8.230 nan 0.000 0.433 82 R N 0.267 120.667 120.500 -0.165 0.000 2.148 82 R HA -0.089 4.223 4.340 -0.047 0.000 0.227 82 R C 2.105 178.396 176.300 -0.015 0.000 1.103 82 R CA 1.381 57.443 56.100 -0.064 0.000 0.983 82 R CB -0.716 29.539 30.300 -0.076 0.000 0.874 82 R HN 0.259 nan 8.270 nan 0.000 0.451 83 G N 0.347 109.101 108.800 -0.076 0.000 2.394 83 G HA2 -0.227 3.704 3.960 -0.047 0.000 0.214 83 G HA3 -0.227 3.704 3.960 -0.047 0.000 0.214 83 G C 0.800 175.730 174.900 0.049 0.000 1.176 83 G CA 0.353 45.431 45.100 -0.037 0.000 0.786 83 G HN 0.260 nan 8.290 nan 0.000 0.533 84 Y N -0.006 120.229 120.300 -0.109 0.000 2.207 84 Y HA -0.045 4.477 4.550 -0.047 0.000 0.287 84 Y C 1.929 177.662 175.900 -0.279 0.000 1.156 84 Y CA 0.084 58.044 58.100 -0.233 0.000 1.182 84 Y CB -0.757 37.480 38.460 -0.371 0.000 0.979 84 Y HN 0.326 nan 8.280 nan 0.000 0.521 85 Y N 0.177 120.543 120.300 0.109 0.000 2.532 85 Y HA 0.165 4.687 4.550 -0.047 0.000 0.283 85 Y C 0.412 176.342 175.900 0.050 0.000 1.181 85 Y CA -0.638 57.511 58.100 0.081 0.000 1.256 85 Y CB -0.624 37.899 38.460 0.106 0.000 1.112 85 Y HN 0.093 nan 8.280 nan 0.000 0.521 86 N N 1.603 120.384 118.700 0.135 0.000 2.714 86 N HA -0.239 4.472 4.740 -0.047 0.000 0.252 86 N C -0.505 175.060 175.510 0.091 0.000 1.014 86 N CA 0.860 53.964 53.050 0.089 0.000 0.735 86 N CB -1.000 37.529 38.487 0.070 0.000 0.924 86 N HN 0.585 nan 8.380 nan 0.000 0.540 87 Q N -0.131 119.720 119.800 0.085 0.000 2.180 87 Q HA 0.549 4.861 4.340 -0.047 0.000 0.241 87 Q C 0.619 176.656 176.000 0.062 0.000 0.970 87 Q CA -0.664 55.181 55.803 0.071 0.000 0.919 87 Q CB 1.134 29.880 28.738 0.014 0.000 1.222 87 Q HN 0.396 nan 8.270 nan 0.000 0.482 88 S N -0.863 114.888 115.700 0.085 0.000 2.722 88 S HA 0.247 4.689 4.470 -0.047 0.000 0.292 88 S C 0.279 174.934 174.600 0.091 0.000 1.135 88 S CA -0.785 57.459 58.200 0.074 0.000 1.003 88 S CB 1.314 64.554 63.200 0.066 0.000 1.067 88 S HN 0.644 nan 8.310 nan 0.000 0.546 89 E N -0.014 120.227 120.200 0.069 0.000 2.403 89 E HA 0.183 4.504 4.350 -0.047 0.000 0.187 89 E C 1.224 177.866 176.600 0.069 0.000 1.073 89 E CA 0.015 56.458 56.400 0.072 0.000 0.888 89 E CB -0.007 29.723 29.700 0.049 0.000 1.035 89 E HN 0.742 nan 8.360 nan 0.000 0.471 90 A N 0.352 123.213 122.820 0.069 0.000 2.178 90 A HA 0.216 4.507 4.320 -0.047 0.000 0.211 90 A C 1.246 178.853 177.584 0.038 0.000 1.157 90 A CA 0.521 52.586 52.037 0.047 0.000 0.780 90 A CB 0.226 19.248 19.000 0.036 0.000 0.828 90 A HN 0.215 nan 8.150 nan 0.000 0.476 91 G N -1.043 107.795 108.800 0.063 0.000 2.537 91 G HA2 0.439 4.371 3.960 -0.047 0.000 0.297 91 G HA3 0.439 4.371 3.960 -0.047 0.000 0.297 91 G C -0.300 174.557 174.900 -0.072 0.000 1.310 91 G CA 0.124 45.205 45.100 -0.032 0.000 1.027 91 G HN 0.221 nan 8.290 nan 0.000 0.505 92 S N -1.173 114.388 115.700 -0.232 0.000 2.454 92 S HA 0.623 5.064 4.470 -0.047 0.000 0.306 92 S C -1.022 173.314 174.600 -0.440 0.000 1.100 92 S CA -0.638 57.447 58.200 -0.192 0.000 1.087 92 S CB 0.532 63.661 63.200 -0.117 0.000 1.019 92 S HN 0.569 nan 8.310 nan 0.000 0.480 93 H N 0.898 119.963 119.070 -0.008 0.000 2.747 93 H HA 0.570 5.097 4.556 -0.048 0.000 0.371 93 H C -0.685 174.633 175.328 -0.017 0.000 1.161 93 H CA -0.601 55.412 56.048 -0.058 0.000 1.167 93 H CB 2.113 31.881 29.762 0.009 0.000 1.732 93 H HN 0.476 nan 8.280 nan 0.000 0.544 94 T N 1.974 116.543 114.554 0.024 0.000 2.841 94 T HA 0.403 4.725 4.350 -0.047 0.000 0.285 94 T C -0.709 174.080 174.700 0.148 0.000 0.991 94 T CA -0.743 61.395 62.100 0.063 0.000 0.966 94 T CB 1.031 69.901 68.868 0.004 0.000 0.962 94 T HN 0.209 nan 8.240 nan 0.000 0.438 95 V N 3.848 123.897 119.914 0.224 0.000 2.435 95 V HA 0.493 4.585 4.120 -0.047 0.000 0.290 95 V C -0.140 176.044 176.094 0.150 0.000 1.030 95 V CA -0.763 61.678 62.300 0.235 0.000 0.881 95 V CB 1.565 33.522 31.823 0.223 0.000 0.983 95 V HN 0.827 nan 8.190 nan 0.000 0.445 96 Q N 3.138 123.025 119.800 0.146 0.000 2.387 96 Q HA 0.728 5.040 4.340 -0.047 0.000 0.273 96 Q C -0.741 175.273 176.000 0.024 0.000 1.089 96 Q CA -0.846 55.015 55.803 0.098 0.000 0.824 96 Q CB 3.146 31.950 28.738 0.111 0.000 1.367 96 Q HN 0.659 nan 8.270 nan 0.000 0.443 97 R N 1.960 122.450 120.500 -0.017 0.000 2.548 97 R HA 0.509 4.821 4.340 -0.047 0.000 0.280 97 R C -1.850 174.489 176.300 0.065 0.000 1.061 97 R CA -0.512 55.460 56.100 -0.213 0.000 0.915 97 R CB 1.648 31.628 30.300 -0.532 0.000 1.210 97 R HN 0.620 nan 8.270 nan 0.000 0.442 98 M N 5.445 125.043 119.600 -0.004 0.000 2.327 98 M HA 0.367 4.819 4.480 -0.047 0.000 0.298 98 M C -2.044 174.317 176.300 0.101 0.000 1.065 98 M CA -0.654 54.623 55.300 -0.040 0.000 0.916 98 M CB 1.759 34.324 32.600 -0.059 0.000 1.630 98 M HN 0.712 nan 8.290 nan 0.000 0.442 99 Y N 1.754 122.143 120.300 0.148 0.000 2.588 99 Y HA 0.952 5.474 4.550 -0.047 0.000 0.343 99 Y C -0.509 175.585 175.900 0.324 0.000 1.065 99 Y CA -0.541 57.743 58.100 0.307 0.000 1.038 99 Y CB 1.317 40.058 38.460 0.467 0.000 1.297 99 Y HN 0.927 nan 8.280 nan 0.000 0.467 100 G N -0.555 108.635 108.800 0.649 0.000 2.317 100 G HA2 0.466 4.397 3.960 -0.047 0.000 0.293 100 G HA3 0.466 4.397 3.960 -0.047 0.000 0.293 100 G C -1.761 173.437 174.900 0.497 0.000 1.287 100 G CA -0.467 44.939 45.100 0.511 0.000 0.850 100 G HN 1.564 nan 8.290 nan 0.000 0.515 101 c N -0.646 118.177 118.600 0.372 0.000 2.797 101 c HA 0.873 5.414 4.570 -0.047 0.000 0.306 101 c C -1.106 173.114 174.090 0.216 0.000 1.207 101 c CA -1.280 55.245 56.329 0.326 0.000 1.507 101 c CB 1.525 44.213 42.510 0.297 0.000 2.028 101 c HN 0.694 nan 8.230 nan 0.000 0.475 102 D N 1.015 121.494 120.400 0.131 0.000 2.181 102 D HA 0.673 5.285 4.640 -0.047 0.000 0.248 102 D C 0.024 176.287 176.300 -0.063 0.000 1.020 102 D CA -0.098 53.922 54.000 0.032 0.000 0.891 102 D CB 2.039 42.849 40.800 0.015 0.000 1.187 102 D HN 0.919 nan 8.370 nan 0.000 0.443 103 V N -1.697 118.204 119.914 -0.022 0.000 3.001 103 V HA 0.972 5.064 4.120 -0.047 0.000 0.314 103 V C 0.378 176.475 176.094 0.006 0.000 1.099 103 V CA -0.737 61.559 62.300 -0.006 0.000 0.989 103 V CB 1.593 33.443 31.823 0.045 0.000 1.040 103 V HN 0.504 nan 8.190 nan 0.000 0.434 104 G N 0.672 109.498 108.800 0.044 0.000 2.532 104 G HA2 0.431 4.362 3.960 -0.047 0.000 0.291 104 G HA3 0.431 4.362 3.960 -0.047 0.000 0.291 104 G C 0.744 175.728 174.900 0.140 0.000 1.349 104 G CA 0.161 45.289 45.100 0.047 0.000 1.038 104 G HN 0.974 nan 8.290 nan 0.000 0.518 105 S N 0.333 116.089 115.700 0.093 0.000 2.383 105 S HA -0.168 4.274 4.470 -0.047 0.000 0.229 105 S C 2.040 176.742 174.600 0.171 0.000 1.030 105 S CA 1.955 60.231 58.200 0.128 0.000 1.002 105 S CB -0.300 62.925 63.200 0.041 0.000 0.829 105 S HN 0.777 nan 8.310 nan 0.000 0.467 106 D N -1.065 119.408 120.400 0.122 0.000 2.378 106 D HA -0.161 4.451 4.640 -0.047 0.000 0.222 106 D C -0.065 176.366 176.300 0.219 0.000 0.980 106 D CA 0.275 54.326 54.000 0.086 0.000 0.907 106 D CB -0.508 40.325 40.800 0.055 0.000 0.899 106 D HN 0.474 nan 8.370 nan 0.000 0.527 107 W N 0.327 121.652 121.300 0.042 0.000 3.456 107 W HA -0.217 4.415 4.660 -0.047 0.000 0.314 107 W C -0.259 176.289 176.519 0.049 0.000 1.192 107 W CA -0.568 56.812 57.345 0.058 0.000 0.654 107 W CB -2.558 26.930 29.460 0.047 0.000 2.251 107 W HN 0.073 nan 8.180 nan 0.000 1.360 108 R N 0.118 120.753 120.500 0.224 0.000 2.540 108 R HA 0.468 4.780 4.340 -0.047 0.000 0.287 108 R C 0.343 176.733 176.300 0.150 0.000 0.980 108 R CA -1.258 54.943 56.100 0.168 0.000 0.966 108 R CB 0.745 31.123 30.300 0.130 0.000 1.106 108 R HN -0.158 nan 8.270 nan 0.000 0.480 109 F N 2.298 122.274 119.950 0.043 0.000 2.604 109 F HA -0.180 4.318 4.527 -0.048 0.000 0.390 109 F C 0.334 176.152 175.800 0.029 0.000 1.053 109 F CA 0.595 58.613 58.000 0.029 0.000 1.256 109 F CB 0.440 39.446 39.000 0.010 0.000 0.996 109 F HN 0.392 nan 8.300 nan 0.000 0.564 110 L N 4.847 125.532 121.223 -0.897 0.000 2.638 110 L HA 0.439 4.750 4.340 -0.047 0.000 0.195 110 L C 0.117 176.404 176.870 -0.970 0.000 1.065 110 L CA 0.628 55.053 54.840 -0.692 0.000 0.859 110 L CB -0.127 41.750 42.059 -0.302 0.000 1.269 110 L HN 0.698 nan 8.230 nan 0.000 0.484 111 R N -1.626 118.269 120.500 -1.008 0.000 2.680 111 R HA 0.592 4.904 4.340 -0.047 0.000 0.269 111 R C -1.236 174.908 176.300 -0.260 0.000 1.026 111 R CA -0.249 55.510 56.100 -0.569 0.000 0.889 111 R CB 1.827 31.944 30.300 -0.305 0.000 1.241 111 R HN 0.169 nan 8.270 nan 0.000 0.463 112 G N 1.268 110.015 108.800 -0.088 0.000 2.519 112 G HA2 0.662 4.593 3.960 -0.047 0.000 0.307 112 G HA3 0.662 4.593 3.960 -0.047 0.000 0.307 112 G C -1.920 172.863 174.900 -0.195 0.000 1.266 112 G CA -0.287 44.868 45.100 0.091 0.000 0.970 112 G HN 0.349 nan 8.290 nan 0.000 0.481 113 Y N -0.069 120.385 120.300 0.256 0.000 2.524 113 Y HA 0.649 5.170 4.550 -0.047 0.000 0.347 113 Y C -0.232 175.903 175.900 0.393 0.000 1.005 113 Y CA -0.991 57.266 58.100 0.261 0.000 1.025 113 Y CB 2.713 41.296 38.460 0.204 0.000 1.275 113 Y HN 0.654 nan 8.280 nan 0.000 0.460 114 H N 3.212 122.526 119.070 0.408 0.000 3.298 114 H HA 0.238 4.766 4.556 -0.048 0.000 0.328 114 H C -1.910 173.708 175.328 0.483 0.000 1.278 114 H CA -0.444 55.861 56.048 0.428 0.000 1.609 114 H CB 1.063 31.039 29.762 0.357 0.000 2.082 114 H HN 0.966 nan 8.280 nan 0.000 0.465 115 Q N 3.713 123.635 119.800 0.203 0.000 2.511 115 Q HA 0.459 4.771 4.340 -0.047 0.000 0.289 115 Q C -1.706 174.415 176.000 0.202 0.000 1.021 115 Q CA -1.123 54.896 55.803 0.361 0.000 0.785 115 Q CB 2.801 31.747 28.738 0.346 0.000 1.472 115 Q HN 0.359 nan 8.270 nan 0.000 0.411 116 Y N -0.698 119.772 120.300 0.285 0.000 2.576 116 Y HA 0.807 5.329 4.550 -0.047 0.000 0.346 116 Y C -0.689 175.378 175.900 0.279 0.000 1.018 116 Y CA -0.973 57.289 58.100 0.270 0.000 1.050 116 Y CB 2.871 41.529 38.460 0.331 0.000 1.280 116 Y HN 0.884 nan 8.280 nan 0.000 0.474 117 A N 1.437 124.492 122.820 0.392 0.000 2.435 117 A HA 0.696 4.987 4.320 -0.047 0.000 0.304 117 A C -2.484 175.292 177.584 0.320 0.000 1.064 117 A CA -0.636 51.594 52.037 0.321 0.000 0.727 117 A CB 1.198 20.325 19.000 0.211 0.000 1.284 117 A HN 0.633 nan 8.150 nan 0.000 0.415 118 Y N 1.248 121.624 120.300 0.127 0.000 2.350 118 Y HA 0.443 4.964 4.550 -0.048 0.000 0.338 118 Y C -0.301 175.607 175.900 0.013 0.000 0.961 118 Y CA -0.920 57.190 58.100 0.015 0.000 1.100 118 Y CB 1.262 39.656 38.460 -0.110 0.000 1.179 118 Y HN 0.881 nan 8.280 nan 0.000 0.454 119 D N 4.584 124.724 120.400 -0.433 0.000 2.686 119 D HA -0.188 4.424 4.640 -0.047 0.000 0.235 119 D C 1.168 177.384 176.300 -0.140 0.000 1.160 119 D CA 2.031 55.817 54.000 -0.357 0.000 0.645 119 D CB -1.053 39.440 40.800 -0.512 0.000 1.039 119 D HN 1.210 nan 8.370 nan 0.000 0.423 120 G N -1.081 107.690 108.800 -0.049 0.000 2.420 120 G HA2 -0.337 3.594 3.960 -0.047 0.000 0.221 120 G HA3 -0.337 3.594 3.960 -0.047 0.000 0.221 120 G C 0.348 175.276 174.900 0.046 0.000 1.117 120 G CA 0.468 45.566 45.100 -0.003 0.000 0.657 120 G HN 0.508 nan 8.290 nan 0.000 0.512 121 K N 1.265 121.706 120.400 0.068 0.000 2.156 121 K HA 0.548 4.839 4.320 -0.047 0.000 0.250 121 K C -0.859 175.853 176.600 0.187 0.000 0.955 121 K CA -0.932 55.422 56.287 0.111 0.000 0.855 121 K CB 1.180 33.737 32.500 0.096 0.000 1.101 121 K HN 0.098 nan 8.250 nan 0.000 0.434 122 D N 1.209 121.720 120.400 0.184 0.000 2.571 122 D HA -0.112 4.499 4.640 -0.047 0.000 0.231 122 D C -0.096 176.382 176.300 0.296 0.000 1.133 122 D CA 0.732 54.869 54.000 0.229 0.000 0.862 122 D CB 0.324 41.230 40.800 0.177 0.000 1.179 122 D HN 0.498 nan 8.370 nan 0.000 0.474 123 Y N 2.601 123.025 120.300 0.207 0.000 2.569 123 Y HA 0.389 4.911 4.550 -0.047 0.000 0.278 123 Y C 0.175 176.151 175.900 0.127 0.000 1.130 123 Y CA 0.066 58.273 58.100 0.180 0.000 1.280 123 Y CB 0.732 39.314 38.460 0.203 0.000 1.379 123 Y HN 0.416 nan 8.280 nan 0.000 0.508 124 I N 0.810 121.510 120.570 0.217 0.000 2.743 124 I HA 0.624 4.765 4.170 -0.047 0.000 0.292 124 I C -1.861 174.547 176.117 0.485 0.000 1.343 124 I CA -0.887 60.519 61.300 0.175 0.000 1.038 124 I CB 1.911 39.841 38.000 -0.117 0.000 1.311 124 I HN 0.135 nan 8.210 nan 0.000 0.426 125 A N 6.385 129.517 122.820 0.520 0.000 2.449 125 A HA 0.718 5.009 4.320 -0.047 0.000 0.302 125 A C -1.740 176.181 177.584 0.563 0.000 1.048 125 A CA -0.531 51.835 52.037 0.548 0.000 0.708 125 A CB 1.735 20.945 19.000 0.349 0.000 1.274 125 A HN 0.606 nan 8.150 nan 0.000 0.410 126 L N 1.832 123.300 121.223 0.409 0.000 2.367 126 L HA 0.324 4.635 4.340 -0.047 0.000 0.275 126 L C 0.490 177.349 176.870 -0.018 0.000 1.129 126 L CA 0.372 55.145 54.840 -0.112 0.000 0.839 126 L CB 0.319 42.248 42.059 -0.217 0.000 1.133 126 L HN 0.706 nan 8.230 nan 0.000 0.453 127 K N 3.257 123.597 120.400 -0.100 0.000 2.120 127 K HA 0.053 4.345 4.320 -0.047 0.000 0.245 127 K C 0.747 177.308 176.600 -0.065 0.000 1.024 127 K CA -0.376 55.887 56.287 -0.041 0.000 0.906 127 K CB 0.614 33.093 32.500 -0.035 0.000 1.051 127 K HN 0.654 nan 8.250 nan 0.000 0.491 128 E N 1.285 121.456 120.200 -0.048 0.000 2.265 128 E HA -0.196 4.126 4.350 -0.047 0.000 0.196 128 E C 0.921 177.496 176.600 -0.042 0.000 0.996 128 E CA 1.263 57.623 56.400 -0.066 0.000 0.832 128 E CB 0.139 29.800 29.700 -0.064 0.000 0.756 128 E HN 0.544 nan 8.360 nan 0.000 0.491 129 D N 0.296 120.671 120.400 -0.042 0.000 2.350 129 D HA -0.194 4.417 4.640 -0.047 0.000 0.216 129 D C 1.145 177.412 176.300 -0.055 0.000 0.968 129 D CA 0.411 54.390 54.000 -0.035 0.000 0.894 129 D CB -0.442 40.339 40.800 -0.031 0.000 0.909 129 D HN 0.339 nan 8.370 nan 0.000 0.520 130 L N -1.369 119.798 121.223 -0.093 0.000 3.843 130 L HA -0.288 4.023 4.340 -0.047 0.000 0.411 130 L C 1.182 177.950 176.870 -0.171 0.000 1.205 130 L CA 0.531 55.290 54.840 -0.135 0.000 0.945 130 L CB -1.633 40.380 42.059 -0.077 0.000 1.929 130 L HN 0.185 nan 8.230 nan 0.000 0.934 131 R N -1.153 119.240 120.500 -0.178 0.000 2.492 131 R HA 0.219 4.530 4.340 -0.047 0.000 0.219 131 R C 0.814 176.999 176.300 -0.190 0.000 0.886 131 R CA 0.822 56.837 56.100 -0.141 0.000 1.003 131 R CB 0.909 31.172 30.300 -0.061 0.000 1.345 131 R HN 0.470 nan 8.270 nan 0.000 0.631 132 S N -0.771 114.785 115.700 -0.239 0.000 2.671 132 S HA 0.570 5.012 4.470 -0.047 0.000 0.299 132 S C -1.220 173.206 174.600 -0.290 0.000 1.116 132 S CA -0.898 57.189 58.200 -0.188 0.000 0.912 132 S CB 1.454 64.649 63.200 -0.008 0.000 1.130 132 S HN 0.187 nan 8.310 nan 0.000 0.501 133 W N 0.165 121.527 121.300 0.102 0.000 2.689 133 W HA 0.563 5.194 4.660 -0.048 0.000 0.340 133 W C -0.546 176.017 176.519 0.074 0.000 1.060 133 W CA -0.602 56.815 57.345 0.120 0.000 1.218 133 W CB 2.145 31.684 29.460 0.132 0.000 1.410 133 W HN 0.548 nan 8.180 nan 0.000 0.528 134 T N 2.669 117.423 114.554 0.332 0.000 2.770 134 T HA 0.580 4.902 4.350 -0.047 0.000 0.297 134 T C -0.200 174.574 174.700 0.122 0.000 0.997 134 T CA -0.440 61.772 62.100 0.187 0.000 0.949 134 T CB 0.578 69.538 68.868 0.153 0.000 0.941 134 T HN 0.469 nan 8.240 nan 0.000 0.457 135 A N 2.290 125.119 122.820 0.015 0.000 2.274 135 A HA 0.727 5.019 4.320 -0.047 0.000 0.309 135 A C 1.287 178.805 177.584 -0.111 0.000 1.226 135 A CA -0.694 51.260 52.037 -0.139 0.000 0.853 135 A CB 0.482 19.343 19.000 -0.232 0.000 1.146 135 A HN 0.934 nan 8.150 nan 0.000 0.518 136 A N 2.225 124.966 122.820 -0.133 0.000 2.167 136 A HA 0.382 4.674 4.320 -0.047 0.000 0.214 136 A C 0.561 178.118 177.584 -0.044 0.000 1.151 136 A CA 1.489 53.500 52.037 -0.043 0.000 0.735 136 A CB -0.372 18.645 19.000 0.028 0.000 0.802 136 A HN 0.996 nan 8.150 nan 0.000 0.467 137 D N -5.009 115.323 120.400 -0.114 0.000 2.865 137 D HA 0.138 4.750 4.640 -0.047 0.000 0.343 137 D C 0.459 176.653 176.300 -0.176 0.000 1.372 137 D CA -0.416 53.533 54.000 -0.085 0.000 0.862 137 D CB -0.265 40.546 40.800 0.018 0.000 1.425 137 D HN -0.143 nan 8.370 nan 0.000 0.501 138 M N 0.105 119.610 119.600 -0.158 0.000 2.080 138 M HA -0.041 4.410 4.480 -0.047 0.000 0.260 138 M C 1.947 178.031 176.300 -0.359 0.000 1.068 138 M CA 2.601 57.766 55.300 -0.225 0.000 1.109 138 M CB -0.380 32.116 32.600 -0.173 0.000 1.342 138 M HN 0.607 nan 8.290 nan 0.000 0.405 139 A N -0.140 122.435 122.820 -0.408 0.000 1.883 139 A HA -0.125 4.167 4.320 -0.047 0.000 0.217 139 A C 2.238 179.502 177.584 -0.533 0.000 1.186 139 A CA 2.056 53.752 52.037 -0.569 0.000 0.624 139 A CB -1.263 17.383 19.000 -0.589 0.000 0.822 139 A HN 0.608 nan 8.150 nan 0.000 0.444 140 A N -1.551 120.959 122.820 -0.516 0.000 2.067 140 A HA -0.116 4.175 4.320 -0.047 0.000 0.219 140 A C 2.043 179.244 177.584 -0.638 0.000 1.158 140 A CA 1.378 52.919 52.037 -0.827 0.000 0.661 140 A CB -0.403 17.900 19.000 -1.162 0.000 0.801 140 A HN 0.515 nan 8.150 nan 0.000 0.452 141 Q N -0.264 119.212 119.800 -0.539 0.000 2.135 141 Q HA -0.154 4.158 4.340 -0.047 0.000 0.204 141 Q C 2.112 177.613 176.000 -0.833 0.000 0.981 141 Q CA 2.113 57.544 55.803 -0.621 0.000 0.856 141 Q CB -0.847 27.588 28.738 -0.505 0.000 0.902 141 Q HN 0.697 nan 8.270 nan 0.000 0.425 142 T N 0.454 114.597 114.554 -0.686 0.000 2.746 142 T HA -0.106 4.215 4.350 -0.047 0.000 0.267 142 T C 1.904 176.306 174.700 -0.497 0.000 1.039 142 T CA 1.747 63.495 62.100 -0.587 0.000 1.142 142 T CB -0.298 68.137 68.868 -0.721 0.000 0.866 142 T HN 0.317 nan 8.240 nan 0.000 0.444 143 T N 1.616 115.841 114.554 -0.549 0.000 2.737 143 T HA -0.053 4.268 4.350 -0.047 0.000 0.265 143 T C 1.960 176.115 174.700 -0.909 0.000 1.038 143 T CA 1.127 62.801 62.100 -0.710 0.000 1.144 143 T CB -0.187 68.255 68.868 -0.709 0.000 0.866 143 T HN 0.385 nan 8.240 nan 0.000 0.434 144 K N 0.373 120.326 120.400 -0.745 0.000 2.044 144 K HA -0.218 4.074 4.320 -0.047 0.000 0.210 144 K C 2.058 178.527 176.600 -0.218 0.000 1.049 144 K CA 1.781 57.758 56.287 -0.517 0.000 0.927 144 K CB -0.239 32.060 32.500 -0.335 0.000 0.713 144 K HN 0.614 nan 8.250 nan 0.000 0.443 145 H N -0.634 118.291 119.070 -0.241 0.000 2.423 145 H HA -0.073 4.454 4.556 -0.047 0.000 0.297 145 H C 2.180 177.435 175.328 -0.122 0.000 1.075 145 H CA 1.078 57.037 56.048 -0.148 0.000 1.342 145 H CB 0.169 29.849 29.762 -0.136 0.000 1.395 145 H HN 0.205 nan 8.280 nan 0.000 0.530 146 K N 0.521 120.894 120.400 -0.046 0.000 2.097 146 K HA -0.152 4.140 4.320 -0.047 0.000 0.205 146 K C 1.254 177.914 176.600 0.101 0.000 1.050 146 K CA 1.143 57.422 56.287 -0.015 0.000 0.938 146 K CB 0.101 32.554 32.500 -0.078 0.000 0.718 146 K HN 0.284 nan 8.250 nan 0.000 0.442 147 W N 1.660 122.845 121.300 -0.191 0.000 2.737 147 W HA 0.108 4.740 4.660 -0.047 0.000 0.262 147 W C 1.574 178.019 176.519 -0.124 0.000 1.282 147 W CA 0.154 57.371 57.345 -0.214 0.000 1.386 147 W CB -0.215 28.961 29.460 -0.474 0.000 1.099 147 W HN 0.221 nan 8.180 nan 0.000 0.621 148 E N 0.142 120.395 120.200 0.089 0.000 2.072 148 E HA -0.075 4.247 4.350 -0.047 0.000 0.190 148 E C 2.312 178.775 176.600 -0.228 0.000 0.982 148 E CA 1.314 57.719 56.400 0.008 0.000 0.803 148 E CB -0.256 29.475 29.700 0.052 0.000 0.755 148 E HN 0.066 nan 8.360 nan 0.000 0.453 149 A N 0.940 123.689 122.820 -0.120 0.000 2.014 149 A HA 0.067 4.358 4.320 -0.047 0.000 0.218 149 A C 2.111 179.633 177.584 -0.103 0.000 1.163 149 A CA 1.320 53.283 52.037 -0.124 0.000 0.652 149 A CB -0.106 18.877 19.000 -0.029 0.000 0.808 149 A HN 0.237 nan 8.150 nan 0.000 0.449 150 A N -2.112 120.676 122.820 -0.054 0.000 2.387 150 A HA 0.328 4.619 4.320 -0.047 0.000 0.234 150 A C 0.477 178.110 177.584 0.081 0.000 1.253 150 A CA 0.101 52.160 52.037 0.037 0.000 0.894 150 A CB -0.403 18.626 19.000 0.048 0.000 0.963 150 A HN 0.535 nan 8.150 nan 0.000 0.508 151 H N -1.308 117.813 119.070 0.085 0.000 2.756 151 H HA -0.135 4.392 4.556 -0.048 0.000 0.315 151 H C 1.103 176.465 175.328 0.057 0.000 1.210 151 H CA 0.615 56.711 56.048 0.080 0.000 1.150 151 H CB -1.906 27.884 29.762 0.046 0.000 1.463 151 H HN 0.283 nan 8.280 nan 0.000 0.427 152 V N -0.173 119.813 119.914 0.119 0.000 2.379 152 V HA -0.213 3.878 4.120 -0.047 0.000 0.245 152 V C 2.600 178.750 176.094 0.094 0.000 1.044 152 V CA 2.011 64.324 62.300 0.021 0.000 1.036 152 V CB -0.525 31.194 31.823 -0.173 0.000 0.664 152 V HN 0.690 nan 8.190 nan 0.000 0.453 153 A N 0.153 123.121 122.820 0.247 0.000 1.908 153 A HA -0.251 4.040 4.320 -0.047 0.000 0.218 153 A C 2.097 179.683 177.584 0.002 0.000 1.181 153 A CA 2.051 54.141 52.037 0.087 0.000 0.627 153 A CB -0.487 18.521 19.000 0.013 0.000 0.818 153 A HN 0.571 nan 8.150 nan 0.000 0.445 154 E N -0.492 119.741 120.200 0.055 0.000 2.085 154 E HA -0.229 4.093 4.350 -0.047 0.000 0.194 154 E C 2.174 178.769 176.600 -0.008 0.000 0.994 154 E CA 1.610 58.024 56.400 0.023 0.000 0.801 154 E CB -0.257 29.474 29.700 0.052 0.000 0.743 154 E HN 0.781 nan 8.360 nan 0.000 0.453 155 Q N -0.035 119.760 119.800 -0.009 0.000 2.119 155 Q HA -0.079 4.233 4.340 -0.047 0.000 0.201 155 Q C 2.076 178.048 176.000 -0.046 0.000 0.972 155 Q CA 0.775 56.559 55.803 -0.032 0.000 0.847 155 Q CB 0.026 28.735 28.738 -0.048 0.000 0.903 155 Q HN 0.292 nan 8.270 nan 0.000 0.433 156 L N 0.019 121.192 121.223 -0.083 0.000 2.046 156 L HA -0.199 4.113 4.340 -0.047 0.000 0.208 156 L C 2.717 179.579 176.870 -0.014 0.000 1.077 156 L CA 1.293 56.073 54.840 -0.100 0.000 0.747 156 L CB -0.470 41.456 42.059 -0.222 0.000 0.896 156 L HN 0.224 nan 8.230 nan 0.000 0.432 157 R N 0.421 120.893 120.500 -0.046 0.000 2.081 157 R HA -0.181 4.130 4.340 -0.047 0.000 0.235 157 R C 2.339 178.595 176.300 -0.073 0.000 1.131 157 R CA 1.391 57.453 56.100 -0.063 0.000 0.960 157 R CB -0.230 30.020 30.300 -0.084 0.000 0.856 157 R HN 0.335 nan 8.270 nan 0.000 0.436 158 A N 0.385 123.179 122.820 -0.042 0.000 1.883 158 A HA -0.256 4.036 4.320 -0.047 0.000 0.217 158 A C 2.022 179.607 177.584 0.002 0.000 1.186 158 A CA 1.579 53.594 52.037 -0.036 0.000 0.624 158 A CB -0.988 18.003 19.000 -0.015 0.000 0.822 158 A HN 0.639 nan 8.150 nan 0.000 0.444 159 Y N 0.545 120.815 120.300 -0.051 0.000 2.114 159 Y HA -0.187 4.334 4.550 -0.048 0.000 0.284 159 Y C 2.003 177.927 175.900 0.041 0.000 1.143 159 Y CA 2.038 60.139 58.100 0.002 0.000 1.135 159 Y CB -0.448 38.009 38.460 -0.006 0.000 0.980 159 Y HN 0.210 nan 8.280 nan 0.000 0.499 160 L N 0.071 121.293 121.223 -0.001 0.000 2.083 160 L HA -0.214 4.098 4.340 -0.047 0.000 0.209 160 L C 2.271 179.074 176.870 -0.112 0.000 1.083 160 L CA 1.909 56.743 54.840 -0.010 0.000 0.752 160 L CB -0.547 41.606 42.059 0.156 0.000 0.899 160 L HN 0.323 nan 8.230 nan 0.000 0.433 161 E N -0.575 119.431 120.200 -0.323 0.000 2.230 161 E HA -0.022 4.300 4.350 -0.047 0.000 0.192 161 E C 1.769 178.194 176.600 -0.291 0.000 0.987 161 E CA 0.666 56.694 56.400 -0.619 0.000 0.841 161 E CB 0.127 29.385 29.700 -0.736 0.000 0.783 161 E HN 0.554 nan 8.360 nan 0.000 0.481 162 G N 0.554 109.238 108.800 -0.194 0.000 2.508 162 G HA2 -0.076 3.856 3.960 -0.047 0.000 0.217 162 G HA3 -0.076 3.856 3.960 -0.047 0.000 0.217 162 G C 1.349 176.165 174.900 -0.141 0.000 2.004 162 G CA 0.443 45.461 45.100 -0.136 0.000 0.750 162 G HN 0.017 nan 8.290 nan 0.000 0.730 163 T N 0.696 115.165 114.554 -0.143 0.000 2.624 163 T HA -0.342 3.979 4.350 -0.047 0.000 0.266 163 T C 2.294 176.900 174.700 -0.157 0.000 1.050 163 T CA 1.927 63.937 62.100 -0.152 0.000 1.163 163 T CB -0.890 68.004 68.868 0.043 0.000 0.861 163 T HN 0.411 nan 8.240 nan 0.000 0.443 164 c N 1.110 119.506 118.600 -0.340 0.000 2.413 164 c HA -0.063 4.478 4.570 -0.047 0.000 0.276 164 c C 2.776 176.884 174.090 0.029 0.000 1.236 164 c CA 0.877 57.094 56.329 -0.187 0.000 1.735 164 c CB -1.269 41.016 42.510 -0.375 0.000 2.031 164 c HN 0.454 nan 8.230 nan 0.000 0.474 165 V N 0.480 120.388 119.914 -0.010 0.000 2.667 165 V HA -0.121 3.970 4.120 -0.047 0.000 0.252 165 V C 2.326 178.399 176.094 -0.035 0.000 1.065 165 V CA 2.108 64.426 62.300 0.030 0.000 1.083 165 V CB -0.723 31.155 31.823 0.092 0.000 0.692 165 V HN 0.611 nan 8.190 nan 0.000 0.468 166 E N -1.024 119.114 120.200 -0.104 0.000 2.076 166 E HA -0.176 4.145 4.350 -0.047 0.000 0.190 166 E C 2.043 178.490 176.600 -0.255 0.000 0.979 166 E CA 1.210 57.495 56.400 -0.192 0.000 0.807 166 E CB -0.184 29.351 29.700 -0.276 0.000 0.761 166 E HN 0.686 nan 8.360 nan 0.000 0.454 167 W N 0.932 122.103 121.300 -0.214 0.000 2.318 167 W HA -0.220 4.413 4.660 -0.045 0.000 0.313 167 W C 2.243 178.319 176.519 -0.739 0.000 1.221 167 W CA 0.154 57.216 57.345 -0.472 0.000 1.266 167 W CB -0.344 28.954 29.460 -0.270 0.000 1.150 167 W HN 0.152 nan 8.180 nan 0.000 0.496 168 L N 1.091 122.232 121.223 -0.138 0.000 2.046 168 L HA -0.152 4.159 4.340 -0.047 0.000 0.208 168 L C 2.309 178.988 176.870 -0.318 0.000 1.077 168 L CA 1.888 56.623 54.840 -0.174 0.000 0.747 168 L CB -0.793 41.222 42.059 -0.073 0.000 0.896 168 L HN -0.066 nan 8.230 nan 0.000 0.432 169 R N -0.861 119.475 120.500 -0.273 0.000 2.096 169 R HA -0.151 4.160 4.340 -0.047 0.000 0.235 169 R C 2.440 178.643 176.300 -0.161 0.000 1.127 169 R CA 1.456 57.400 56.100 -0.260 0.000 0.968 169 R CB -0.463 29.841 30.300 0.007 0.000 0.861 169 R HN 0.407 nan 8.270 nan 0.000 0.440 170 R N 0.289 120.690 120.500 -0.166 0.000 2.073 170 R HA -0.166 4.145 4.340 -0.047 0.000 0.234 170 R C 1.717 177.997 176.300 -0.033 0.000 1.134 170 R CA 1.555 57.600 56.100 -0.092 0.000 0.952 170 R CB -0.202 30.030 30.300 -0.113 0.000 0.850 170 R HN 0.183 nan 8.270 nan 0.000 0.433 171 Y N 0.932 121.167 120.300 -0.109 0.000 2.274 171 Y HA -0.127 4.396 4.550 -0.045 0.000 0.290 171 Y C 2.145 177.708 175.900 -0.561 0.000 1.145 171 Y CA 0.672 58.592 58.100 -0.301 0.000 1.203 171 Y CB -0.624 37.627 38.460 -0.348 0.000 0.984 171 Y HN 0.064 nan 8.280 nan 0.000 0.533 172 L N -0.512 120.480 121.223 -0.384 0.000 2.093 172 L HA -0.155 4.156 4.340 -0.047 0.000 0.208 172 L C 2.455 179.204 176.870 -0.201 0.000 1.085 172 L CA 1.228 55.773 54.840 -0.492 0.000 0.755 172 L CB -0.365 41.128 42.059 -0.944 0.000 0.904 172 L HN 0.139 nan 8.230 nan 0.000 0.435 173 E N 0.147 120.327 120.200 -0.033 0.000 2.028 173 E HA -0.161 4.160 4.350 -0.047 0.000 0.191 173 E C 1.951 178.552 176.600 0.001 0.000 0.988 173 E CA 1.022 57.467 56.400 0.075 0.000 0.799 173 E CB -0.254 29.521 29.700 0.125 0.000 0.755 173 E HN 0.468 nan 8.360 nan 0.000 0.447 174 N N 0.364 119.057 118.700 -0.012 0.000 2.120 174 N HA -0.106 4.606 4.740 -0.047 0.000 0.188 174 N C 1.628 177.114 175.510 -0.041 0.000 1.024 174 N CA 1.362 54.429 53.050 0.028 0.000 0.852 174 N CB -0.524 38.042 38.487 0.133 0.000 1.003 174 N HN 0.172 nan 8.380 nan 0.000 0.424 175 G N 1.109 109.706 108.800 -0.338 0.000 3.383 175 G HA2 -0.044 3.887 3.960 -0.047 0.000 0.251 175 G HA3 -0.044 3.887 3.960 -0.047 0.000 0.251 175 G C 1.254 175.939 174.900 -0.358 0.000 1.203 175 G CA -0.122 44.608 45.100 -0.618 0.000 0.852 175 G HN 0.424 nan 8.290 nan 0.000 0.531 176 K N 0.392 120.695 120.400 -0.162 0.000 2.074 176 K HA -0.134 4.157 4.320 -0.047 0.000 0.209 176 K C 1.494 178.074 176.600 -0.033 0.000 1.048 176 K CA 1.287 57.535 56.287 -0.064 0.000 0.926 176 K CB -0.143 32.361 32.500 0.006 0.000 0.713 176 K HN 0.059 nan 8.250 nan 0.000 0.444 177 E N 0.617 120.808 120.200 -0.015 0.000 2.331 177 E HA -0.133 4.189 4.350 -0.047 0.000 0.199 177 E C 1.655 178.260 176.600 0.008 0.000 1.008 177 E CA 1.813 58.220 56.400 0.011 0.000 0.843 177 E CB 0.065 29.783 29.700 0.030 0.000 0.761 177 E HN 0.806 nan 8.360 nan 0.000 0.507 178 T N -4.105 110.436 114.554 -0.021 0.000 3.177 178 T HA 0.180 4.502 4.350 -0.047 0.000 0.262 178 T C 1.998 176.659 174.700 -0.065 0.000 0.959 178 T CA -0.336 61.747 62.100 -0.028 0.000 0.996 178 T CB -0.474 68.406 68.868 0.020 0.000 1.185 178 T HN -0.009 nan 8.240 nan 0.000 0.486 179 L N 0.917 122.062 121.223 -0.131 0.000 2.131 179 L HA 0.020 4.332 4.340 -0.047 0.000 0.210 179 L C 2.848 179.733 176.870 0.025 0.000 1.092 179 L CA 1.473 56.244 54.840 -0.114 0.000 0.759 179 L CB -0.537 41.297 42.059 -0.375 0.000 0.903 179 L HN 0.352 nan 8.230 nan 0.000 0.435 180 Q N -0.107 119.707 119.800 0.024 0.000 2.389 180 Q HA -0.043 4.268 4.340 -0.047 0.000 0.204 180 Q C 0.718 176.829 176.000 0.185 0.000 0.944 180 Q CA -0.074 55.804 55.803 0.125 0.000 0.908 180 Q CB 0.147 28.958 28.738 0.121 0.000 1.002 180 Q HN 0.456 nan 8.270 nan 0.000 0.493 181 R N 1.489 122.086 120.500 0.162 0.000 2.679 181 R HA 0.077 4.389 4.340 -0.047 0.000 0.268 181 R C -0.632 175.856 176.300 0.312 0.000 1.044 181 R CA 0.701 56.912 56.100 0.185 0.000 1.105 181 R CB 0.306 30.677 30.300 0.119 0.000 0.989 181 R HN -0.177 nan 8.270 nan 0.000 0.447 182 T N -0.018 114.700 114.554 0.273 0.000 2.890 182 T HA 0.271 4.593 4.350 -0.047 0.000 0.295 182 T C -1.174 173.712 174.700 0.311 0.000 0.993 182 T CA -1.124 61.167 62.100 0.319 0.000 0.979 182 T CB 1.500 70.495 68.868 0.212 0.000 0.967 182 T HN 0.564 nan 8.240 nan 0.000 0.441 183 D N 2.816 123.454 120.400 0.397 0.000 2.329 183 D HA 0.526 5.138 4.640 -0.047 0.000 0.232 183 D C 0.215 176.684 176.300 0.281 0.000 1.088 183 D CA -0.267 53.915 54.000 0.303 0.000 0.835 183 D CB 1.668 42.630 40.800 0.270 0.000 1.078 183 D HN 0.897 nan 8.370 nan 0.000 0.495 184 A N 4.210 127.151 122.820 0.201 0.000 2.440 184 A HA 0.395 4.687 4.320 -0.047 0.000 0.251 184 A C -2.010 175.626 177.584 0.086 0.000 1.089 184 A CA -0.923 51.190 52.037 0.128 0.000 0.779 184 A CB -0.133 18.940 19.000 0.122 0.000 1.022 184 A HN 0.335 nan 8.150 nan 0.000 0.492 185 P HA 0.135 nan 4.420 nan 0.000 0.269 185 P C -0.920 176.456 177.300 0.128 0.000 1.209 185 P CA 0.130 63.309 63.100 0.132 0.000 0.776 185 P CB 0.468 32.182 31.700 0.023 0.000 0.876 186 K N 1.523 122.025 120.400 0.170 0.000 2.253 186 K HA 0.400 4.691 4.320 -0.047 0.000 0.277 186 K C 0.448 177.179 176.600 0.219 0.000 1.053 186 K CA -0.467 55.912 56.287 0.154 0.000 0.892 186 K CB 0.811 33.387 32.500 0.126 0.000 1.102 186 K HN 0.474 nan 8.250 nan 0.000 0.469 187 T N 0.337 115.007 114.554 0.193 0.000 2.918 187 T HA 0.606 4.928 4.350 -0.047 0.000 0.286 187 T C -0.446 174.430 174.700 0.293 0.000 1.026 187 T CA -0.889 61.341 62.100 0.217 0.000 1.031 187 T CB 1.065 70.000 68.868 0.113 0.000 1.046 187 T HN 0.887 nan 8.240 nan 0.000 0.479 188 H N -0.367 118.820 119.070 0.195 0.000 2.932 188 H HA 0.693 5.221 4.556 -0.048 0.000 0.307 188 H C -1.532 173.980 175.328 0.306 0.000 1.391 188 H CA -1.285 54.879 56.048 0.194 0.000 1.130 188 H CB 1.510 31.350 29.762 0.131 0.000 1.836 188 H HN 0.812 nan 8.280 nan 0.000 0.522 189 M N 1.690 121.512 119.600 0.370 0.000 2.457 189 M HA 0.533 4.984 4.480 -0.047 0.000 0.300 189 M C -1.424 175.190 176.300 0.523 0.000 1.141 189 M CA -0.428 55.119 55.300 0.411 0.000 0.901 189 M CB 2.555 35.433 32.600 0.464 0.000 1.687 189 M HN 1.011 nan 8.290 nan 0.000 0.449 190 T N -0.711 114.062 114.554 0.365 0.000 2.907 190 T HA 0.539 4.861 4.350 -0.047 0.000 0.292 190 T C -1.245 173.345 174.700 -0.183 0.000 1.043 190 T CA -0.668 61.534 62.100 0.170 0.000 1.003 190 T CB 1.634 70.599 68.868 0.161 0.000 1.084 190 T HN 0.809 nan 8.240 nan 0.000 0.483 191 H N 1.247 119.941 119.070 -0.627 0.000 2.934 191 H HA 0.328 4.856 4.556 -0.047 0.000 0.340 191 H C -1.378 173.539 175.328 -0.684 0.000 1.008 191 H CA -0.572 55.000 56.048 -0.793 0.000 1.317 191 H CB 1.205 30.123 29.762 -1.407 0.000 1.670 191 H HN 0.725 nan 8.280 nan 0.000 0.516 192 H N 2.210 120.909 119.070 -0.618 0.000 2.637 192 H HA 0.394 4.922 4.556 -0.048 0.000 0.363 192 H C -0.494 174.483 175.328 -0.584 0.000 1.131 192 H CA -0.411 55.349 56.048 -0.481 0.000 1.183 192 H CB 2.096 31.701 29.762 -0.262 0.000 1.637 192 H HN 0.700 nan 8.280 nan 0.000 0.531 193 A N 1.861 124.501 122.820 -0.299 0.000 2.340 193 A HA 0.423 4.715 4.320 -0.047 0.000 0.268 193 A C 1.173 178.661 177.584 -0.160 0.000 1.100 193 A CA -0.150 51.742 52.037 -0.242 0.000 0.803 193 A CB 0.347 19.249 19.000 -0.164 0.000 1.043 193 A HN 0.541 nan 8.150 nan 0.000 0.488 194 V N -0.088 119.732 119.914 -0.156 0.000 2.911 194 V HA 0.225 4.316 4.120 -0.047 0.000 0.237 194 V C 0.942 176.951 176.094 -0.142 0.000 1.156 194 V CA 1.341 63.562 62.300 -0.133 0.000 1.180 194 V CB -1.054 30.699 31.823 -0.117 0.000 0.932 194 V HN 1.076 nan 8.190 nan 0.000 0.483 195 S N -0.785 114.799 115.700 -0.193 0.000 3.605 195 S HA 0.458 4.899 4.470 -0.047 0.000 0.301 195 S C 0.298 174.733 174.600 -0.274 0.000 1.083 195 S CA 0.170 58.214 58.200 -0.261 0.000 1.109 195 S CB 1.242 64.200 63.200 -0.403 0.000 1.364 195 S HN 0.190 nan 8.310 nan 0.000 0.758 196 D N 0.169 120.338 120.400 -0.384 0.000 2.389 196 D HA 0.139 4.750 4.640 -0.047 0.000 0.206 196 D C 1.023 177.233 176.300 -0.149 0.000 1.055 196 D CA 0.570 54.443 54.000 -0.211 0.000 0.856 196 D CB 0.005 40.743 40.800 -0.103 0.000 0.957 196 D HN 0.718 nan 8.370 nan 0.000 0.509 197 H N -1.267 117.796 119.070 -0.013 0.000 2.740 197 H HA 0.414 4.942 4.556 -0.047 0.000 0.265 197 H C 0.039 175.355 175.328 -0.020 0.000 0.978 197 H CA -0.038 56.004 56.048 -0.010 0.000 1.198 197 H CB 1.364 31.121 29.762 -0.008 0.000 1.467 197 H HN -0.013 nan 8.280 nan 0.000 0.511 198 E N 0.612 120.780 120.200 -0.053 0.000 2.383 198 E HA 0.731 5.053 4.350 -0.047 0.000 0.275 198 E C -1.425 175.114 176.600 -0.102 0.000 0.918 198 E CA -0.954 55.422 56.400 -0.040 0.000 0.764 198 E CB 3.029 32.732 29.700 0.006 0.000 1.252 198 E HN 0.364 nan 8.360 nan 0.000 0.449 199 A N 1.020 123.774 122.820 -0.110 0.000 2.594 199 A HA 0.621 4.913 4.320 -0.047 0.000 0.295 199 A C -1.050 176.419 177.584 -0.191 0.000 1.071 199 A CA -0.748 51.189 52.037 -0.167 0.000 0.685 199 A CB 1.830 20.733 19.000 -0.161 0.000 1.285 199 A HN 0.403 nan 8.150 nan 0.000 0.405 200 T N 2.424 116.839 114.554 -0.231 0.000 2.728 200 T HA 0.511 4.833 4.350 -0.047 0.000 0.296 200 T C -0.024 174.559 174.700 -0.195 0.000 0.940 200 T CA 0.114 62.090 62.100 -0.206 0.000 1.013 200 T CB -0.109 68.668 68.868 -0.153 0.000 0.912 200 T HN 0.421 nan 8.240 nan 0.000 0.484 201 L N 3.429 124.527 121.223 -0.209 0.000 2.379 201 L HA 0.667 4.978 4.340 -0.047 0.000 0.269 201 L C 0.538 177.368 176.870 -0.066 0.000 1.084 201 L CA -0.733 54.019 54.840 -0.147 0.000 0.802 201 L CB 1.071 43.004 42.059 -0.210 0.000 1.175 201 L HN 0.478 nan 8.230 nan 0.000 0.448 202 R N 1.634 122.175 120.500 0.069 0.000 2.512 202 R HA 0.352 4.664 4.340 -0.047 0.000 0.291 202 R C -1.606 174.792 176.300 0.163 0.000 1.097 202 R CA -0.489 55.660 56.100 0.081 0.000 0.940 202 R CB 1.496 31.707 30.300 -0.149 0.000 1.198 202 R HN 0.720 nan 8.270 nan 0.000 0.429 203 c N 5.791 124.527 118.600 0.226 0.000 2.347 203 c HA 0.550 5.092 4.570 -0.047 0.000 0.353 203 c C -0.871 173.202 174.090 -0.029 0.000 1.273 203 c CA -0.385 56.016 56.329 0.119 0.000 1.861 203 c CB -0.460 42.069 42.510 0.031 0.000 2.420 203 c HN 0.880 nan 8.230 nan 0.000 0.542 204 W N 4.283 125.537 121.300 -0.078 0.000 2.587 204 W HA 0.614 5.245 4.660 -0.048 0.000 0.324 204 W C -0.181 176.332 176.519 -0.009 0.000 1.040 204 W CA -0.394 56.890 57.345 -0.101 0.000 1.222 204 W CB 1.635 30.747 29.460 -0.581 0.000 1.381 204 W HN 0.914 nan 8.180 nan 0.000 0.483 205 A N 4.939 128.014 122.820 0.425 0.000 2.330 205 A HA 0.894 5.186 4.320 -0.047 0.000 0.313 205 A C -1.392 176.544 177.584 0.586 0.000 1.124 205 A CA -0.559 51.720 52.037 0.403 0.000 0.774 205 A CB 0.664 19.804 19.000 0.232 0.000 1.198 205 A HN 0.674 nan 8.150 nan 0.000 0.465 206 L N 1.081 122.589 121.223 0.476 0.000 2.354 206 L HA 0.604 4.916 4.340 -0.047 0.000 0.264 206 L C 0.753 177.767 176.870 0.240 0.000 1.008 206 L CA -0.859 54.182 54.840 0.335 0.000 0.819 206 L CB 2.014 44.223 42.059 0.251 0.000 1.339 206 L HN 0.813 nan 8.230 nan 0.000 0.420 207 S N 0.811 116.536 115.700 0.041 0.000 3.635 207 S HA -0.192 4.249 4.470 -0.047 0.000 0.328 207 S C -0.268 174.384 174.600 0.086 0.000 1.135 207 S CA 0.822 59.033 58.200 0.019 0.000 0.942 207 S CB -1.453 61.783 63.200 0.061 0.000 0.930 207 S HN 0.555 nan 8.310 nan 0.000 0.512 208 F N -0.439 119.579 119.950 0.114 0.000 2.399 208 F HA 0.818 5.317 4.527 -0.046 0.000 0.328 208 F C -0.421 175.576 175.800 0.328 0.000 1.084 208 F CA -1.386 56.652 58.000 0.063 0.000 1.053 208 F CB 0.597 39.405 39.000 -0.320 0.000 1.209 208 F HN 0.092 nan 8.300 nan 0.000 0.502 209 Y N 3.787 124.357 120.300 0.449 0.000 2.401 209 Y HA 0.518 5.040 4.550 -0.046 0.000 0.330 209 Y C -2.896 173.291 175.900 0.478 0.000 1.071 209 Y CA -2.455 55.917 58.100 0.454 0.000 1.049 209 Y CB 2.309 40.955 38.460 0.310 0.000 1.239 209 Y HN 0.525 nan 8.280 nan 0.000 0.437 210 P HA 0.295 nan 4.420 nan 0.000 0.306 210 P C -0.038 177.286 177.300 0.040 0.000 1.309 210 P CA 0.172 62.934 63.100 -0.564 0.000 0.759 210 P CB 1.090 32.390 31.700 -0.667 0.000 1.314 211 A N -0.829 121.796 122.820 -0.325 0.000 1.940 211 A HA -0.155 4.136 4.320 -0.047 0.000 0.219 211 A C 1.148 178.733 177.584 0.002 0.000 1.176 211 A CA 1.361 53.170 52.037 -0.379 0.000 0.631 211 A CB -1.463 16.989 19.000 -0.913 0.000 0.814 211 A HN 0.638 nan 8.150 nan 0.000 0.446 212 E N -0.162 119.983 120.200 -0.091 0.000 2.606 212 E HA 0.303 4.624 4.350 -0.047 0.000 0.248 212 E C -0.470 176.097 176.600 -0.054 0.000 1.005 212 E CA 0.539 56.885 56.400 -0.090 0.000 0.946 212 E CB -0.194 29.420 29.700 -0.144 0.000 0.928 212 E HN 0.423 nan 8.360 nan 0.000 0.494 213 I N 3.111 123.633 120.570 -0.080 0.000 2.984 213 I HA 0.370 4.512 4.170 -0.047 0.000 0.303 213 I C -1.334 174.719 176.117 -0.107 0.000 1.381 213 I CA -0.505 60.718 61.300 -0.128 0.000 0.988 213 I CB 2.355 40.142 38.000 -0.356 0.000 1.307 213 I HN 0.498 nan 8.210 nan 0.000 0.460 214 T N 5.975 120.467 114.554 -0.102 0.000 2.879 214 T HA 0.587 4.909 4.350 -0.047 0.000 0.290 214 T C -0.932 173.722 174.700 -0.078 0.000 0.993 214 T CA -0.438 61.616 62.100 -0.077 0.000 0.975 214 T CB 1.373 70.206 68.868 -0.059 0.000 0.981 214 T HN 0.277 nan 8.240 nan 0.000 0.439 215 L N 3.580 124.762 121.223 -0.068 0.000 2.372 215 L HA 0.594 4.906 4.340 -0.047 0.000 0.273 215 L C -0.297 176.548 176.870 -0.042 0.000 0.989 215 L CA -0.701 54.096 54.840 -0.071 0.000 0.841 215 L CB 1.719 43.734 42.059 -0.073 0.000 1.225 215 L HN 0.698 nan 8.230 nan 0.000 0.414 216 T N -1.192 113.330 114.554 -0.053 0.000 2.861 216 T HA 0.445 4.766 4.350 -0.047 0.000 0.287 216 T C -0.935 173.757 174.700 -0.012 0.000 1.003 216 T CA -0.670 61.432 62.100 0.003 0.000 0.977 216 T CB 1.403 70.263 68.868 -0.012 0.000 0.996 216 T HN 0.250 nan 8.240 nan 0.000 0.448 217 W N 1.615 122.964 121.300 0.082 0.000 2.381 217 W HA 0.567 5.199 4.660 -0.048 0.000 0.329 217 W C 0.524 177.105 176.519 0.103 0.000 1.157 217 W CA -0.298 57.128 57.345 0.136 0.000 1.240 217 W CB 1.028 30.574 29.460 0.142 0.000 1.199 217 W HN 0.524 nan 8.180 nan 0.000 0.579 218 Q N 1.772 121.837 119.800 0.442 0.000 2.456 218 Q HA 0.537 4.848 4.340 -0.047 0.000 0.284 218 Q C -1.167 174.957 176.000 0.207 0.000 1.061 218 Q CA -1.374 54.567 55.803 0.229 0.000 0.799 218 Q CB 3.216 31.992 28.738 0.063 0.000 1.445 218 Q HN 0.426 nan 8.270 nan 0.000 0.411 219 R N 1.499 121.996 120.500 -0.005 0.000 2.518 219 R HA 0.164 4.475 4.340 -0.047 0.000 0.296 219 R C -0.708 175.512 176.300 -0.133 0.000 1.080 219 R CA 0.030 55.987 56.100 -0.237 0.000 0.922 219 R CB 0.702 30.626 30.300 -0.627 0.000 1.184 219 R HN 0.821 nan 8.270 nan 0.000 0.445 220 D N 1.802 122.149 120.400 -0.089 0.000 4.429 220 D HA -0.299 4.312 4.640 -0.047 0.000 0.235 220 D C 0.832 177.116 176.300 -0.026 0.000 1.091 220 D CA 2.508 56.480 54.000 -0.047 0.000 2.197 220 D CB -0.956 39.809 40.800 -0.058 0.000 1.181 220 D HN 0.679 nan 8.370 nan 0.000 0.415 221 G N 0.645 109.425 108.800 -0.033 0.000 3.056 221 G HA2 0.319 4.251 3.960 -0.047 0.000 0.175 221 G HA3 0.319 4.251 3.960 -0.047 0.000 0.175 221 G C 0.701 175.585 174.900 -0.028 0.000 1.894 221 G CA 0.833 45.918 45.100 -0.025 0.000 0.910 221 G HN 0.403 nan 8.290 nan 0.000 0.462 222 E N -0.709 119.476 120.200 -0.025 0.000 2.580 222 E HA 0.258 4.580 4.350 -0.047 0.000 0.178 222 E C -1.143 175.455 176.600 -0.003 0.000 0.738 222 E CA -0.738 55.642 56.400 -0.034 0.000 0.967 222 E CB 0.572 30.246 29.700 -0.043 0.000 1.942 222 E HN 0.306 nan 8.360 nan 0.000 0.376 223 D N 1.351 121.749 120.400 -0.004 0.000 2.443 223 D HA 0.089 4.700 4.640 -0.047 0.000 0.239 223 D C -0.500 175.829 176.300 0.047 0.000 1.136 223 D CA 0.827 54.844 54.000 0.029 0.000 0.879 223 D CB 0.509 41.316 40.800 0.011 0.000 1.195 223 D HN 0.090 nan 8.370 nan 0.000 0.443 224 Q N 0.153 120.002 119.800 0.082 0.000 2.315 224 Q HA 0.338 4.649 4.340 -0.047 0.000 0.273 224 Q C -0.989 175.056 176.000 0.075 0.000 1.053 224 Q CA -0.659 55.188 55.803 0.072 0.000 0.817 224 Q CB 1.585 30.524 28.738 0.335 0.000 1.326 224 Q HN 0.499 nan 8.270 nan 0.000 0.423 225 T N 1.469 116.052 114.554 0.048 0.000 3.258 225 T HA 0.213 4.535 4.350 -0.047 0.000 0.263 225 T C -0.524 174.190 174.700 0.024 0.000 0.983 225 T CA -0.271 61.851 62.100 0.038 0.000 0.907 225 T CB 0.090 68.973 68.868 0.025 0.000 1.096 225 T HN 0.362 nan 8.240 nan 0.000 0.556 226 Q N 2.745 122.560 119.800 0.026 0.000 2.337 226 Q HA 0.354 4.665 4.340 -0.047 0.000 0.255 226 Q C 0.369 176.364 176.000 -0.009 0.000 0.997 226 Q CA -0.116 55.694 55.803 0.012 0.000 0.925 226 Q CB 0.357 29.106 28.738 0.020 0.000 1.212 226 Q HN 0.560 nan 8.270 nan 0.000 0.436 227 D N -0.419 119.973 120.400 -0.012 0.000 2.845 227 D HA -0.232 4.379 4.640 -0.047 0.000 0.229 227 D C -0.940 175.340 176.300 -0.033 0.000 1.170 227 D CA 1.238 55.224 54.000 -0.024 0.000 0.717 227 D CB -1.813 38.964 40.800 -0.038 0.000 1.073 227 D HN 0.445 nan 8.370 nan 0.000 0.424 228 T N 0.316 114.862 114.554 -0.012 0.000 4.280 228 T HA 0.090 4.412 4.350 -0.047 0.000 0.245 228 T C 0.322 175.040 174.700 0.029 0.000 1.100 228 T CA -0.020 62.085 62.100 0.009 0.000 1.137 228 T CB 0.039 68.943 68.868 0.060 0.000 1.296 228 T HN 0.415 nan 8.240 nan 0.000 0.998 229 E N 2.971 123.194 120.200 0.039 0.000 2.257 229 E HA 0.404 4.725 4.350 -0.047 0.000 0.278 229 E C -0.592 176.012 176.600 0.006 0.000 1.049 229 E CA -0.551 55.877 56.400 0.048 0.000 0.876 229 E CB 0.415 30.189 29.700 0.124 0.000 1.035 229 E HN 0.508 nan 8.360 nan 0.000 0.419 230 L N 5.297 126.422 121.223 -0.163 0.000 2.408 230 L HA 0.568 4.880 4.340 -0.047 0.000 0.268 230 L C -1.288 175.259 176.870 -0.539 0.000 0.986 230 L CA -0.958 53.679 54.840 -0.339 0.000 0.820 230 L CB 1.803 43.769 42.059 -0.155 0.000 1.303 230 L HN 0.478 nan 8.230 nan 0.000 0.411 231 V N 1.011 120.379 119.914 -0.909 0.000 2.547 231 V HA 0.498 4.589 4.120 -0.047 0.000 0.299 231 V C 0.098 175.941 176.094 -0.419 0.000 1.040 231 V CA -0.721 61.153 62.300 -0.711 0.000 0.913 231 V CB 1.565 32.834 31.823 -0.924 0.000 0.992 231 V HN 0.976 nan 8.190 nan 0.000 0.449 232 E N 2.558 122.613 120.200 -0.241 0.000 2.708 232 E HA -0.038 4.283 4.350 -0.047 0.000 0.260 232 E C -0.055 176.496 176.600 -0.082 0.000 0.937 232 E CA 0.164 56.485 56.400 -0.131 0.000 0.953 232 E CB 0.428 30.078 29.700 -0.084 0.000 0.915 232 E HN 0.902 nan 8.360 nan 0.000 0.487 233 T N 5.995 120.537 114.554 -0.021 0.000 2.871 233 T HA 0.026 4.347 4.350 -0.047 0.000 0.296 233 T C 0.174 174.951 174.700 0.129 0.000 0.998 233 T CA 0.268 62.420 62.100 0.088 0.000 1.162 233 T CB 0.019 68.951 68.868 0.108 0.000 0.947 233 T HN 0.424 nan 8.240 nan 0.000 0.536 234 R N 3.152 123.769 120.500 0.195 0.000 2.740 234 R HA 0.576 4.888 4.340 -0.047 0.000 0.282 234 R C -3.184 173.264 176.300 0.246 0.000 0.969 234 R CA -2.589 53.628 56.100 0.194 0.000 0.918 234 R CB 1.106 31.487 30.300 0.135 0.000 1.175 234 R HN 0.265 nan 8.270 nan 0.000 0.464 235 P HA 0.056 nan 4.420 nan 0.000 0.276 235 P C -0.019 177.171 177.300 -0.184 0.000 1.235 235 P CA -0.087 62.887 63.100 -0.210 0.000 0.772 235 P CB 1.511 33.113 31.700 -0.162 0.000 0.871 236 A N 3.290 125.937 122.820 -0.289 0.000 2.016 236 A HA 0.259 4.550 4.320 -0.047 0.000 0.217 236 A C 1.716 179.213 177.584 -0.146 0.000 1.162 236 A CA 1.465 53.403 52.037 -0.164 0.000 0.662 236 A CB -1.231 17.674 19.000 -0.159 0.000 0.812 236 A HN 0.689 nan 8.150 nan 0.000 0.450 237 G N -0.120 108.559 108.800 -0.201 0.000 2.194 237 G HA2 -0.268 3.664 3.960 -0.047 0.000 0.236 237 G HA3 -0.268 3.664 3.960 -0.047 0.000 0.236 237 G C 0.347 175.170 174.900 -0.127 0.000 0.987 237 G CA 0.807 45.823 45.100 -0.140 0.000 0.635 237 G HN 0.799 nan 8.290 nan 0.000 0.520 238 D N -0.142 120.173 120.400 -0.142 0.000 2.395 238 D HA 0.441 5.052 4.640 -0.047 0.000 0.213 238 D C 1.667 177.891 176.300 -0.126 0.000 1.110 238 D CA 0.496 54.429 54.000 -0.111 0.000 0.835 238 D CB -0.239 40.510 40.800 -0.084 0.000 0.965 238 D HN 1.591 nan 8.370 nan 0.000 0.505 239 G N -0.001 108.687 108.800 -0.187 0.000 2.179 239 G HA2 -0.220 3.711 3.960 -0.047 0.000 0.220 239 G HA3 -0.220 3.711 3.960 -0.047 0.000 0.220 239 G C 0.422 175.223 174.900 -0.166 0.000 0.990 239 G CA 0.316 45.311 45.100 -0.175 0.000 0.646 239 G HN 0.801 nan 8.290 nan 0.000 0.517 240 T N -1.825 112.581 114.554 -0.247 0.000 2.938 240 T HA 0.852 5.174 4.350 -0.047 0.000 0.285 240 T C -0.263 174.105 174.700 -0.554 0.000 1.028 240 T CA -0.872 61.128 62.100 -0.168 0.000 1.005 240 T CB 2.396 71.217 68.868 -0.078 0.000 1.157 240 T HN 0.434 nan 8.240 nan 0.000 0.550 241 F N -0.371 119.338 119.950 -0.402 0.000 2.631 241 F HA 0.657 5.156 4.527 -0.047 0.000 0.328 241 F C 0.091 175.451 175.800 -0.733 0.000 1.067 241 F CA -0.955 56.736 58.000 -0.514 0.000 0.969 241 F CB 2.403 41.123 39.000 -0.466 0.000 1.332 241 F HN 0.614 nan 8.300 nan 0.000 0.490 242 Q N 0.838 120.587 119.800 -0.086 0.000 2.416 242 Q HA 0.630 4.941 4.340 -0.047 0.000 0.281 242 Q C -1.549 174.684 176.000 0.389 0.000 1.067 242 Q CA -1.295 54.623 55.803 0.192 0.000 0.809 242 Q CB 3.795 32.706 28.738 0.288 0.000 1.418 242 Q HN 0.504 nan 8.270 nan 0.000 0.411 243 K N 1.416 122.107 120.400 0.484 0.000 2.568 243 K HA 0.525 4.817 4.320 -0.047 0.000 0.273 243 K C -1.955 174.716 176.600 0.118 0.000 0.951 243 K CA -0.660 55.767 56.287 0.233 0.000 0.854 243 K CB 1.965 34.593 32.500 0.213 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 1.148 122.307 121.300 -0.234 0.000 3.033 244 W HA 0.819 5.450 4.660 -0.048 0.000 0.336 244 W C -1.820 174.557 176.519 -0.236 0.000 1.173 244 W CA -1.056 56.006 57.345 -0.472 0.000 1.185 244 W CB 1.288 30.034 29.460 -1.189 0.000 1.425 244 W HN 0.663 nan 8.180 nan 0.000 0.536 245 A N 1.793 124.741 122.820 0.214 0.000 2.371 245 A HA 0.914 5.206 4.320 -0.047 0.000 0.311 245 A C -1.358 176.554 177.584 0.548 0.000 1.068 245 A CA -0.623 51.608 52.037 0.324 0.000 0.744 245 A CB 1.393 20.553 19.000 0.267 0.000 1.239 245 A HN 1.364 nan 8.150 nan 0.000 0.435 246 A N 1.366 124.450 122.820 0.440 0.000 2.427 246 A HA 0.730 5.022 4.320 -0.047 0.000 0.298 246 A C -0.558 176.943 177.584 -0.138 0.000 1.036 246 A CA -0.145 51.993 52.037 0.168 0.000 0.701 246 A CB 1.200 20.282 19.000 0.137 0.000 1.250 246 A HN 2.196 nan 8.150 nan 0.000 0.412 247 V N 0.105 119.695 119.914 -0.540 0.000 2.769 247 V HA 0.860 4.952 4.120 -0.047 0.000 0.312 247 V C -0.485 175.325 176.094 -0.473 0.000 1.061 247 V CA -0.851 61.117 62.300 -0.554 0.000 0.931 247 V CB 1.578 32.919 31.823 -0.803 0.000 1.010 247 V HN 0.674 nan 8.190 nan 0.000 0.433 248 V N 4.958 124.683 119.914 -0.315 0.000 2.333 248 V HA 0.557 4.649 4.120 -0.047 0.000 0.274 248 V C 0.314 176.256 176.094 -0.254 0.000 1.028 248 V CA -0.040 62.111 62.300 -0.249 0.000 0.851 248 V CB 1.082 32.819 31.823 -0.143 0.000 1.000 248 V HN 1.058 nan 8.190 nan 0.000 0.456 249 V N 3.996 123.726 119.914 -0.307 0.000 2.881 249 V HA 0.739 4.831 4.120 -0.047 0.000 0.316 249 V C -2.695 173.338 176.094 -0.102 0.000 1.070 249 V CA -3.024 59.104 62.300 -0.286 0.000 0.976 249 V CB 1.895 33.307 31.823 -0.686 0.000 1.038 249 V HN 0.635 nan 8.190 nan 0.000 0.446 250 P HA 0.113 nan 4.420 nan 0.000 0.260 250 P C -0.008 177.321 177.300 0.049 0.000 1.207 250 P CA 0.542 63.672 63.100 0.049 0.000 0.780 250 P CB 0.254 32.002 31.700 0.079 0.000 0.789 251 S N 3.530 119.255 115.700 0.041 0.000 2.555 251 S HA 0.325 4.766 4.470 -0.047 0.000 0.293 251 S C 1.462 176.095 174.600 0.055 0.000 1.248 251 S CA 1.191 59.414 58.200 0.038 0.000 1.096 251 S CB -1.090 62.126 63.200 0.026 0.000 0.881 251 S HN 0.789 nan 8.310 nan 0.000 0.498 252 G N 4.300 113.135 108.800 0.058 0.000 2.905 252 G HA2 -0.153 3.778 3.960 -0.047 0.000 0.196 252 G HA3 -0.153 3.778 3.960 -0.047 0.000 0.196 252 G C 0.403 175.352 174.900 0.082 0.000 1.044 252 G CA -0.114 45.026 45.100 0.066 0.000 0.778 252 G HN 0.621 nan 8.290 nan 0.000 0.474 253 Q N 0.653 120.517 119.800 0.106 0.000 2.225 253 Q HA 0.255 4.566 4.340 -0.047 0.000 0.222 253 Q C 0.361 176.493 176.000 0.220 0.000 0.887 253 Q CA -0.103 55.793 55.803 0.156 0.000 0.958 253 Q CB 0.210 29.061 28.738 0.188 0.000 1.058 253 Q HN 0.618 nan 8.270 nan 0.000 0.459 254 E N 0.880 121.159 120.200 0.131 0.000 2.379 254 E HA -0.108 4.214 4.350 -0.047 0.000 0.209 254 E C 0.445 177.156 176.600 0.185 0.000 1.284 254 E CA 0.147 56.604 56.400 0.094 0.000 1.333 254 E CB 0.119 29.777 29.700 -0.069 0.000 1.307 254 E HN 0.376 nan 8.360 nan 0.000 0.441 255 Q N -2.168 117.768 119.800 0.227 0.000 1.982 255 Q HA 0.196 4.508 4.340 -0.047 0.000 0.208 255 Q C 1.223 177.334 176.000 0.185 0.000 0.751 255 Q CA -0.231 55.693 55.803 0.201 0.000 0.914 255 Q CB 0.153 28.974 28.738 0.138 0.000 1.207 255 Q HN -0.065 nan 8.270 nan 0.000 0.433 256 R N -0.442 120.176 120.500 0.196 0.000 2.317 256 R HA 0.274 4.585 4.340 -0.047 0.000 0.208 256 R C -0.643 175.658 176.300 0.002 0.000 0.914 256 R CA 0.138 56.272 56.100 0.057 0.000 1.060 256 R CB 0.443 30.713 30.300 -0.049 0.000 1.015 256 R HN 0.109 nan 8.270 nan 0.000 0.498 257 Y N 0.067 120.483 120.300 0.193 0.000 2.361 257 Y HA 0.252 4.773 4.550 -0.047 0.000 0.332 257 Y C 0.398 176.514 175.900 0.360 0.000 1.101 257 Y CA -0.595 57.703 58.100 0.331 0.000 1.137 257 Y CB 1.900 40.594 38.460 0.390 0.000 1.207 257 Y HN -0.133 nan 8.280 nan 0.000 0.463 258 T N -0.689 114.137 114.554 0.453 0.000 2.921 258 T HA 0.384 4.705 4.350 -0.047 0.000 0.297 258 T C -0.931 173.681 174.700 -0.146 0.000 1.013 258 T CA -0.823 61.360 62.100 0.138 0.000 0.990 258 T CB 0.722 69.654 68.868 0.107 0.000 1.023 258 T HN 0.778 nan 8.240 nan 0.000 0.447 259 c N 3.836 122.094 118.600 -0.570 0.000 2.388 259 c HA 0.676 5.217 4.570 -0.047 0.000 0.362 259 c C -0.538 173.260 174.090 -0.488 0.000 1.266 259 c CA -0.115 55.726 56.329 -0.812 0.000 2.028 259 c CB -1.121 40.805 42.510 -0.974 0.000 2.440 259 c HN 1.019 nan 8.230 nan 0.000 0.547 260 H N 2.714 121.579 119.070 -0.342 0.000 2.547 260 H HA 0.582 5.109 4.556 -0.047 0.000 0.342 260 H C -0.550 174.680 175.328 -0.162 0.000 1.048 260 H CA -0.309 55.626 56.048 -0.189 0.000 1.204 260 H CB 1.600 31.284 29.762 -0.130 0.000 1.493 260 H HN 0.497 nan 8.280 nan 0.000 0.511 261 V N 3.926 123.809 119.914 -0.051 0.000 2.409 261 V HA 0.303 4.395 4.120 -0.047 0.000 0.291 261 V C -0.314 175.760 176.094 -0.032 0.000 1.020 261 V CA -0.784 61.477 62.300 -0.064 0.000 0.848 261 V CB 1.494 33.268 31.823 -0.082 0.000 0.990 261 V HN 0.743 nan 8.190 nan 0.000 0.430 262 Q N 4.195 123.973 119.800 -0.037 0.000 2.357 262 Q HA 0.485 4.797 4.340 -0.047 0.000 0.266 262 Q C -1.125 174.871 176.000 -0.006 0.000 1.021 262 Q CA -0.346 55.444 55.803 -0.021 0.000 0.784 262 Q CB 1.867 30.586 28.738 -0.032 0.000 1.243 262 Q HN 0.811 nan 8.270 nan 0.000 0.465 263 H N 1.361 120.368 119.070 -0.106 0.000 2.930 263 H HA 0.085 4.613 4.556 -0.048 0.000 0.371 263 H C 0.047 175.343 175.328 -0.054 0.000 1.169 263 H CA -0.219 55.761 56.048 -0.112 0.000 1.157 263 H CB 1.811 31.484 29.762 -0.148 0.000 1.789 263 H HN 0.809 nan 8.280 nan 0.000 0.547 264 E N 1.663 121.605 120.200 -0.431 0.000 2.482 264 E HA 0.021 4.343 4.350 -0.047 0.000 0.196 264 E C 1.119 177.688 176.600 -0.051 0.000 1.047 264 E CA 0.672 56.942 56.400 -0.216 0.000 0.869 264 E CB 0.167 29.717 29.700 -0.250 0.000 0.836 264 E HN 0.652 nan 8.360 nan 0.000 0.520 265 G N 1.194 110.070 108.800 0.126 0.000 2.683 265 G HA2 0.075 4.007 3.960 -0.047 0.000 0.213 265 G HA3 0.075 4.007 3.960 -0.047 0.000 0.213 265 G C 0.610 175.612 174.900 0.170 0.000 1.142 265 G CA -0.331 44.910 45.100 0.235 0.000 0.793 265 G HN 0.095 nan 8.290 nan 0.000 0.534 266 L N 1.251 122.565 121.223 0.152 0.000 2.319 266 L HA 0.218 4.529 4.340 -0.047 0.000 0.280 266 L C -1.010 175.892 176.870 0.053 0.000 1.099 266 L CA -1.536 53.358 54.840 0.090 0.000 0.828 266 L CB 1.657 43.760 42.059 0.074 0.000 1.150 266 L HN -0.023 nan 8.230 nan 0.000 0.442 267 P HA -0.129 nan 4.420 nan 0.000 0.215 267 P C -0.150 177.162 177.300 0.020 0.000 1.153 267 P CA 1.251 64.368 63.100 0.029 0.000 0.853 267 P CB 0.194 31.910 31.700 0.028 0.000 0.788 268 K N -0.899 119.512 120.400 0.019 0.000 2.535 268 K HA 0.347 4.639 4.320 -0.047 0.000 0.250 268 K C -2.882 173.723 176.600 0.009 0.000 0.948 268 K CA -2.326 53.968 56.287 0.011 0.000 0.796 268 K CB 1.516 34.021 32.500 0.008 0.000 1.216 268 K HN -0.283 nan 8.250 nan 0.000 0.432 269 P HA -0.118 nan 4.420 nan 0.000 0.264 269 P C -0.871 176.421 177.300 -0.012 0.000 1.173 269 P CA 0.128 63.232 63.100 0.006 0.000 0.761 269 P CB 0.375 32.086 31.700 0.019 0.000 0.794 270 L N 3.352 124.554 121.223 -0.035 0.000 2.282 270 L HA 0.320 4.632 4.340 -0.047 0.000 0.288 270 L C 0.144 176.908 176.870 -0.177 0.000 1.033 270 L CA -0.007 54.788 54.840 -0.075 0.000 0.807 270 L CB 1.500 43.525 42.059 -0.057 0.000 1.209 270 L HN 0.375 nan 8.230 nan 0.000 0.423 271 T N 5.183 119.609 114.554 -0.214 0.000 2.807 271 T HA 0.716 5.037 4.350 -0.047 0.000 0.279 271 T C -0.233 174.335 174.700 -0.220 0.000 0.993 271 T CA -0.464 61.410 62.100 -0.376 0.000 0.970 271 T CB 1.970 70.611 68.868 -0.377 0.000 0.950 271 T HN 0.335 nan 8.240 nan 0.000 0.441 272 L N 2.909 123.997 121.223 -0.225 0.000 2.466 272 L HA 0.752 5.064 4.340 -0.047 0.000 0.258 272 L C -0.510 176.327 176.870 -0.055 0.000 0.973 272 L CA -1.177 53.601 54.840 -0.103 0.000 0.826 272 L CB 2.331 44.352 42.059 -0.062 0.000 1.372 272 L HN 0.567 nan 8.230 nan 0.000 0.409 273 R N 0.735 121.255 120.500 0.034 0.000 2.922 273 R HA 0.399 4.711 4.340 -0.047 0.000 0.256 273 R C -1.759 174.667 176.300 0.211 0.000 1.138 273 R CA -0.736 55.451 56.100 0.144 0.000 0.995 273 R CB 1.297 31.683 30.300 0.144 0.000 1.226 273 R HN 0.710 nan 8.270 nan 0.000 0.481 274 W N 2.106 123.452 121.300 0.078 0.000 2.338 274 W HA 0.339 4.970 4.660 -0.048 0.000 0.307 274 W C -1.176 175.351 176.519 0.013 0.000 1.167 274 W CA -0.196 57.171 57.345 0.037 0.000 1.208 274 W CB 1.182 30.641 29.460 -0.002 0.000 1.228 274 W HN 0.617 nan 8.180 nan 0.000 0.499 275 E N 5.798 125.692 120.200 -0.509 0.000 2.266 275 E HA 0.333 4.654 4.350 -0.047 0.000 0.277 275 E C -1.844 174.432 176.600 -0.540 0.000 1.018 275 E CA -1.281 54.881 56.400 -0.397 0.000 0.840 275 E CB 0.752 30.266 29.700 -0.311 0.000 1.082 275 E HN 0.220 nan 8.360 nan 0.000 0.395 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 276 P CB 0.000 31.712 31.700 0.021 0.000 0.726