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 3bxc_1_C DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.188 176.117 0.118 0.000 1.063 5 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 5 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 6 T N 0.460 115.068 114.554 0.090 0.000 2.919 6 T HA 0.505 4.852 4.350 -0.006 0.000 0.282 6 T C 0.907 175.707 174.700 0.167 0.000 1.020 6 T CA -0.396 61.767 62.100 0.105 0.000 0.994 6 T CB 2.556 71.450 68.868 0.043 0.000 1.180 6 T HN 0.506 nan 8.240 nan 0.000 0.566 7 E N 0.711 120.962 120.200 0.084 0.000 2.153 7 E HA -0.079 4.268 4.350 -0.006 0.000 0.194 7 E C 0.044 176.717 176.600 0.122 0.000 0.988 7 E CA 1.201 57.662 56.400 0.102 0.000 0.811 7 E CB -0.006 29.707 29.700 0.022 0.000 0.746 7 E HN 0.583 nan 8.360 nan 0.000 0.466 8 N N 0.505 119.254 118.700 0.082 0.000 2.399 8 N HA 0.233 4.970 4.740 -0.006 0.000 0.284 8 N C -0.929 174.602 175.510 0.035 0.000 1.025 8 N CA -0.289 52.796 53.050 0.058 0.000 0.885 8 N CB 1.531 40.034 38.487 0.028 0.000 1.339 8 N HN 0.056 nan 8.380 nan 0.000 0.487 9 M N 1.366 120.997 119.600 0.052 0.000 2.591 9 M HA 0.410 4.887 4.480 -0.006 0.000 0.306 9 M C -0.439 175.866 176.300 0.008 0.000 1.190 9 M CA -0.577 54.763 55.300 0.067 0.000 0.889 9 M CB 2.601 35.241 32.600 0.066 0.000 1.728 9 M HN 0.358 nan 8.290 nan 0.000 0.458 10 H N 2.201 121.342 119.070 0.118 0.000 2.630 10 H HA 0.798 5.351 4.556 -0.006 0.000 0.343 10 H C -0.662 174.690 175.328 0.039 0.000 1.232 10 H CA -0.514 55.577 56.048 0.072 0.000 1.294 10 H CB 2.304 32.081 29.762 0.025 0.000 1.746 10 H HN 0.620 nan 8.280 nan 0.000 0.593 11 M N 0.235 119.899 119.600 0.107 0.000 2.414 11 M HA 0.493 4.969 4.480 -0.006 0.000 0.287 11 M C -1.961 174.281 176.300 -0.096 0.000 1.181 11 M CA -0.913 54.332 55.300 -0.092 0.000 0.933 11 M CB 2.927 35.420 32.600 -0.179 0.000 1.732 11 M HN 0.277 nan 8.290 nan 0.000 0.486 12 K N 2.380 122.685 120.400 -0.158 0.000 2.316 12 K HA 0.846 5.163 4.320 -0.006 0.000 0.251 12 K C -1.556 175.001 176.600 -0.071 0.000 0.934 12 K CA -0.721 55.515 56.287 -0.086 0.000 0.802 12 K CB 3.427 35.887 32.500 -0.066 0.000 1.171 12 K HN 0.762 nan 8.250 nan 0.000 0.426 13 L N 1.676 122.923 121.223 0.039 0.000 2.323 13 L HA 0.597 4.933 4.340 -0.006 0.000 0.265 13 L C -1.775 175.188 176.870 0.155 0.000 1.012 13 L CA -0.801 54.162 54.840 0.205 0.000 0.820 13 L CB 1.420 43.722 42.059 0.405 0.000 1.334 13 L HN 0.608 nan 8.230 nan 0.000 0.427 14 Y N 4.231 124.629 120.300 0.163 0.000 2.301 14 Y HA 0.489 5.036 4.550 -0.006 0.000 0.325 14 Y C -0.816 175.119 175.900 0.058 0.000 1.103 14 Y CA -0.695 57.468 58.100 0.104 0.000 1.182 14 Y CB 1.748 40.246 38.460 0.063 0.000 1.139 14 Y HN 0.543 nan 8.280 nan 0.000 0.443 15 M N 4.558 124.347 119.600 0.314 0.000 2.464 15 M HA 0.572 5.049 4.480 -0.006 0.000 0.308 15 M C -1.593 174.731 176.300 0.040 0.000 1.127 15 M CA -0.337 55.033 55.300 0.118 0.000 0.913 15 M CB 2.397 35.040 32.600 0.071 0.000 1.689 15 M HN 0.753 nan 8.290 nan 0.000 0.445 16 E N 3.093 123.201 120.200 -0.153 0.000 2.372 16 E HA 0.749 5.096 4.350 -0.006 0.000 0.279 16 E C -1.527 174.726 176.600 -0.578 0.000 0.946 16 E CA -0.575 55.599 56.400 -0.377 0.000 0.769 16 E CB 2.529 32.107 29.700 -0.203 0.000 1.230 16 E HN 0.955 nan 8.360 nan 0.000 0.442 17 G N 0.950 109.142 108.800 -1.014 0.000 2.325 17 G HA2 0.365 4.321 3.960 -0.006 0.000 0.295 17 G HA3 0.365 4.321 3.960 -0.006 0.000 0.295 17 G C -1.412 173.094 174.900 -0.657 0.000 1.274 17 G CA -0.393 44.282 45.100 -0.708 0.000 0.857 17 G HN 0.413 nan 8.290 nan 0.000 0.499 18 T N -0.011 114.446 114.554 -0.161 0.000 2.928 18 T HA 0.574 4.921 4.350 -0.006 0.000 0.296 18 T C -1.041 173.763 174.700 0.174 0.000 1.000 18 T CA -0.259 61.896 62.100 0.091 0.000 0.989 18 T CB 1.721 70.640 68.868 0.084 0.000 1.005 18 T HN 0.698 nan 8.240 nan 0.000 0.442 19 V N 4.998 125.053 119.914 0.235 0.000 2.349 19 V HA 0.385 4.502 4.120 -0.006 0.000 0.284 19 V C -0.057 176.078 176.094 0.067 0.000 1.014 19 V CA -0.922 61.349 62.300 -0.048 0.000 0.826 19 V CB 1.002 32.380 31.823 -0.741 0.000 1.009 19 V HN 1.013 nan 8.190 nan 0.000 0.431 20 N N 4.662 123.424 118.700 0.104 0.000 2.727 20 N HA -0.191 4.545 4.740 -0.006 0.000 0.251 20 N C 0.641 176.254 175.510 0.171 0.000 1.040 20 N CA 0.949 54.085 53.050 0.143 0.000 0.712 20 N CB -1.155 37.413 38.487 0.135 0.000 0.912 20 N HN 0.822 nan 8.380 nan 0.000 0.545 21 N N -1.087 117.706 118.700 0.155 0.000 2.708 21 N HA -0.277 4.460 4.740 -0.006 0.000 0.251 21 N C -1.057 174.565 175.510 0.186 0.000 1.123 21 N CA 1.039 54.175 53.050 0.144 0.000 0.739 21 N CB -0.907 37.641 38.487 0.103 0.000 1.113 21 N HN 0.649 nan 8.380 nan 0.000 0.561 22 H N 0.832 120.022 119.070 0.200 0.000 2.673 22 H HA 0.122 4.675 4.556 -0.006 0.000 0.293 22 H C -0.213 175.341 175.328 0.377 0.000 1.065 22 H CA -0.241 55.970 56.048 0.271 0.000 1.236 22 H CB 0.290 30.232 29.762 0.299 0.000 1.389 22 H HN 0.207 nan 8.280 nan 0.000 0.481 23 H N 6.073 125.251 119.070 0.180 0.000 2.707 23 H HA 0.147 4.699 4.556 -0.006 0.000 0.359 23 H C -0.776 174.777 175.328 0.374 0.000 1.113 23 H CA 0.322 56.478 56.048 0.180 0.000 1.422 23 H CB 0.415 30.193 29.762 0.028 0.000 1.443 23 H HN 0.553 nan 8.280 nan 0.000 0.591 24 F N 0.991 120.776 119.950 -0.274 0.000 2.779 24 F HA 0.632 5.155 4.527 -0.006 0.000 0.316 24 F C -1.908 173.825 175.800 -0.111 0.000 1.164 24 F CA -1.138 56.857 58.000 -0.008 0.000 0.924 24 F CB 1.421 40.514 39.000 0.154 0.000 1.348 24 F HN 0.320 nan 8.300 nan 0.000 0.467 25 K N 0.973 121.528 120.400 0.259 0.000 2.546 25 K HA 0.733 5.049 4.320 -0.006 0.000 0.264 25 K C -2.011 174.802 176.600 0.356 0.000 0.937 25 K CA -0.640 55.755 56.287 0.181 0.000 0.833 25 K CB 2.451 35.048 32.500 0.161 0.000 1.378 25 K HN 0.892 nan 8.250 nan 0.000 0.432 26 C N 0.449 119.956 119.300 0.345 0.000 3.171 26 C HA 0.752 5.208 4.460 -0.006 0.000 0.308 26 C C -0.318 174.845 174.990 0.289 0.000 1.334 26 C CA -0.642 58.602 59.018 0.376 0.000 1.473 26 C CB 1.948 30.031 27.740 0.572 0.000 1.866 26 C HN 0.970 nan 8.230 nan 0.000 0.465 27 T N -0.873 113.816 114.554 0.224 0.000 2.864 27 T HA 0.928 5.274 4.350 -0.006 0.000 0.299 27 T C -0.778 174.007 174.700 0.142 0.000 1.166 27 T CA -0.273 61.886 62.100 0.098 0.000 1.007 27 T CB 1.735 70.564 68.868 -0.064 0.000 1.219 27 T HN 1.632 nan 8.240 nan 0.000 0.506 28 S N -0.054 115.707 115.700 0.101 0.000 2.587 28 S HA 0.698 5.165 4.470 -0.006 0.000 0.269 28 S C -1.908 172.718 174.600 0.044 0.000 1.154 28 S CA -1.000 57.244 58.200 0.073 0.000 0.824 28 S CB 1.901 65.159 63.200 0.096 0.000 1.118 28 S HN 0.964 nan 8.310 nan 0.000 0.462 29 E N -0.211 120.003 120.200 0.024 0.000 2.393 29 E HA 0.753 5.099 4.350 -0.006 0.000 0.273 29 E C -0.338 176.277 176.600 0.024 0.000 0.918 29 E CA -1.388 55.027 56.400 0.025 0.000 0.773 29 E CB 2.262 31.977 29.700 0.026 0.000 1.275 29 E HN 1.097 nan 8.360 nan 0.000 0.451 30 G N 0.894 109.715 108.800 0.036 0.000 2.441 30 G HA2 0.435 4.392 3.960 -0.006 0.000 0.294 30 G HA3 0.435 4.392 3.960 -0.006 0.000 0.294 30 G C -1.731 173.167 174.900 -0.004 0.000 1.393 30 G CA -0.678 44.425 45.100 0.004 0.000 0.796 30 G HN 0.472 nan 8.290 nan 0.000 0.494 31 E N -0.758 119.386 120.200 -0.093 0.000 2.433 31 E HA 0.796 5.143 4.350 -0.006 0.000 0.278 31 E C -0.322 176.175 176.600 -0.172 0.000 0.976 31 E CA -0.520 55.767 56.400 -0.187 0.000 0.793 31 E CB 1.718 31.214 29.700 -0.340 0.000 1.311 31 E HN 1.796 nan 8.360 nan 0.000 0.460 32 G N 0.382 109.168 108.800 -0.023 0.000 2.550 32 G HA2 0.482 4.439 3.960 -0.006 0.000 0.293 32 G HA3 0.482 4.439 3.960 -0.006 0.000 0.293 32 G C -1.589 173.535 174.900 0.374 0.000 1.402 32 G CA -0.953 44.208 45.100 0.101 0.000 0.784 32 G HN 0.280 nan 8.290 nan 0.000 0.482 33 K N 1.509 122.114 120.400 0.343 0.000 2.419 33 K HA 0.362 4.679 4.320 -0.006 0.000 0.244 33 K C -1.828 174.934 176.600 0.270 0.000 1.045 33 K CA -1.816 54.633 56.287 0.270 0.000 1.004 33 K CB 2.470 35.082 32.500 0.186 0.000 1.376 33 K HN 0.066 nan 8.250 nan 0.000 0.460 34 P HA -0.205 nan 4.420 nan 0.000 0.217 34 P C 0.240 177.392 177.300 -0.246 0.000 1.148 34 P CA 1.414 64.304 63.100 -0.351 0.000 0.834 34 P CB 0.104 31.407 31.700 -0.663 0.000 0.783 35 Y N -1.029 119.282 120.300 0.018 0.000 2.510 35 Y HA 0.089 4.636 4.550 -0.005 0.000 0.273 35 Y C 1.864 177.802 175.900 0.064 0.000 1.119 35 Y CA 0.561 58.686 58.100 0.041 0.000 1.286 35 Y CB -0.374 38.100 38.460 0.024 0.000 1.061 35 Y HN 0.041 nan 8.280 nan 0.000 0.542 36 E N -0.748 119.572 120.200 0.201 0.000 2.481 36 E HA 0.183 4.530 4.350 -0.006 0.000 0.198 36 E C 1.498 178.172 176.600 0.123 0.000 1.027 36 E CA 0.404 56.893 56.400 0.147 0.000 0.900 36 E CB 0.338 30.120 29.700 0.137 0.000 0.993 36 E HN 0.442 nan 8.360 nan 0.000 0.482 37 G N 2.575 111.453 108.800 0.131 0.000 2.166 37 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.260 37 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.260 37 G C 0.556 175.519 174.900 0.105 0.000 0.986 37 G CA 0.994 46.167 45.100 0.121 0.000 0.683 37 G HN 0.399 nan 8.290 nan 0.000 0.527 38 T N -2.062 112.564 114.554 0.120 0.000 2.922 38 T HA 0.699 5.045 4.350 -0.006 0.000 0.285 38 T C -0.329 174.341 174.700 -0.050 0.000 1.005 38 T CA 0.388 62.495 62.100 0.012 0.000 1.061 38 T CB 1.996 70.932 68.868 0.113 0.000 1.007 38 T HN 1.420 nan 8.240 nan 0.000 0.502 39 Q N 0.116 119.724 119.800 -0.319 0.000 2.594 39 Q HA 0.580 4.917 4.340 -0.006 0.000 0.278 39 Q C -1.810 174.000 176.000 -0.318 0.000 0.961 39 Q CA -1.086 54.485 55.803 -0.387 0.000 0.844 39 Q CB 1.411 29.745 28.738 -0.674 0.000 1.475 39 Q HN 0.613 nan 8.270 nan 0.000 0.389 40 T N 1.769 116.211 114.554 -0.188 0.000 2.893 40 T HA 0.715 5.061 4.350 -0.006 0.000 0.293 40 T C -1.281 173.368 174.700 -0.085 0.000 1.027 40 T CA -0.591 61.479 62.100 -0.050 0.000 0.988 40 T CB 1.463 70.361 68.868 0.050 0.000 1.043 40 T HN 0.653 nan 8.240 nan 0.000 0.461 41 M N 2.542 122.100 119.600 -0.069 0.000 2.267 41 M HA 0.507 4.983 4.480 -0.006 0.000 0.289 41 M C -1.508 174.711 176.300 -0.135 0.000 1.043 41 M CA -0.392 54.859 55.300 -0.081 0.000 0.928 41 M CB 1.732 34.292 32.600 -0.067 0.000 1.613 41 M HN 0.419 nan 8.290 nan 0.000 0.450 42 R N 5.067 125.498 120.500 -0.116 0.000 2.288 42 R HA 0.724 5.061 4.340 -0.006 0.000 0.326 42 R C -1.245 174.923 176.300 -0.220 0.000 0.959 42 R CA -0.342 55.643 56.100 -0.191 0.000 0.834 42 R CB 0.997 31.285 30.300 -0.020 0.000 1.157 42 R HN 0.671 nan 8.270 nan 0.000 0.470 43 I N 2.435 122.749 120.570 -0.428 0.000 2.493 43 I HA 0.401 4.568 4.170 -0.006 0.000 0.298 43 I C -0.224 175.758 176.117 -0.224 0.000 0.998 43 I CA -0.836 60.288 61.300 -0.294 0.000 1.137 43 I CB 1.884 39.613 38.000 -0.452 0.000 1.310 43 I HN 0.310 nan 8.210 nan 0.000 0.445 44 K N 4.261 124.668 120.400 0.011 0.000 2.378 44 K HA 0.546 4.863 4.320 -0.006 0.000 0.252 44 K C -1.285 175.414 176.600 0.165 0.000 0.931 44 K CA -0.856 55.489 56.287 0.096 0.000 0.794 44 K CB 2.805 35.389 32.500 0.141 0.000 1.181 44 K HN 0.219 nan 8.250 nan 0.000 0.425 45 V N 3.690 123.702 119.914 0.163 0.000 2.338 45 V HA -0.012 4.105 4.120 -0.006 0.000 0.255 45 V C 1.051 177.250 176.094 0.175 0.000 1.082 45 V CA -0.177 62.250 62.300 0.211 0.000 0.951 45 V CB 0.515 32.439 31.823 0.169 0.000 1.102 45 V HN 0.727 nan 8.190 nan 0.000 0.489 46 V N 1.208 121.235 119.914 0.187 0.000 3.623 46 V HA 0.399 4.516 4.120 -0.006 0.000 0.271 46 V C 0.530 176.722 176.094 0.163 0.000 1.248 46 V CA 0.639 63.031 62.300 0.152 0.000 1.156 46 V CB -0.545 31.360 31.823 0.137 0.000 0.870 46 V HN 0.823 nan 8.190 nan 0.000 0.453 47 E N -0.736 119.587 120.200 0.205 0.000 2.381 47 E HA 0.504 4.850 4.350 -0.006 0.000 0.286 47 E C 0.375 177.144 176.600 0.282 0.000 0.960 47 E CA -0.121 56.412 56.400 0.221 0.000 0.793 47 E CB 1.729 31.574 29.700 0.242 0.000 1.225 47 E HN 0.330 nan 8.360 nan 0.000 0.420 48 G N 1.821 110.778 108.800 0.261 0.000 2.176 48 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.253 48 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.253 48 G C 0.421 175.468 174.900 0.245 0.000 0.979 48 G CA -0.127 45.172 45.100 0.332 0.000 0.641 48 G HN 0.699 nan 8.290 nan 0.000 0.530 49 G N 0.534 109.427 108.800 0.156 0.000 2.415 49 G HA2 0.626 4.583 3.960 -0.006 0.000 0.269 49 G HA3 0.626 4.583 3.960 -0.006 0.000 0.269 49 G C -1.578 173.353 174.900 0.052 0.000 1.209 49 G CA -0.456 44.686 45.100 0.071 0.000 0.835 49 G HN 0.286 nan 8.290 nan 0.000 0.534 50 P HA 0.332 nan 4.420 nan 0.000 0.282 50 P C -0.114 177.089 177.300 -0.162 0.000 1.249 50 P CA -0.642 62.418 63.100 -0.066 0.000 0.806 50 P CB 1.097 32.755 31.700 -0.070 0.000 0.984 51 L N 4.126 125.163 121.223 -0.311 0.000 2.416 51 L HA 0.177 4.514 4.340 -0.006 0.000 0.272 51 L C -1.344 175.144 176.870 -0.637 0.000 1.161 51 L CA -1.447 52.995 54.840 -0.664 0.000 0.845 51 L CB 0.355 41.745 42.059 -1.114 0.000 1.119 51 L HN 0.307 nan 8.230 nan 0.000 0.464 52 P HA 0.002 nan 4.420 nan 0.000 0.245 52 P C -0.647 176.518 177.300 -0.225 0.000 1.212 52 P CA 0.574 63.454 63.100 -0.368 0.000 0.774 52 P CB -0.030 31.471 31.700 -0.332 0.000 0.999 53 F N -2.380 117.418 119.950 -0.253 0.000 2.593 53 F HA 0.824 5.349 4.527 -0.004 0.000 0.320 53 F C -0.175 175.509 175.800 -0.192 0.000 1.060 53 F CA -2.847 55.007 58.000 -0.244 0.000 0.940 53 F CB 0.360 39.152 39.000 -0.347 0.000 1.268 53 F HN -0.267 nan 8.300 nan 0.000 0.475 54 A N 1.882 124.766 122.820 0.106 0.000 2.565 54 A HA 0.095 4.412 4.320 -0.006 0.000 0.237 54 A C 0.426 178.128 177.584 0.197 0.000 1.053 54 A CA -0.037 52.044 52.037 0.074 0.000 0.755 54 A CB -0.540 18.471 19.000 0.018 0.000 0.980 54 A HN 1.000 nan 8.150 nan 0.000 0.506 55 F N 1.111 121.061 119.950 -0.000 0.000 2.558 55 F HA -0.065 4.459 4.527 -0.004 0.000 0.298 55 F C 1.487 177.395 175.800 0.180 0.000 1.119 55 F CA 1.535 59.569 58.000 0.056 0.000 1.451 55 F CB 0.173 39.156 39.000 -0.029 0.000 1.091 55 F HN 0.710 nan 8.300 nan 0.000 0.563 56 D N 1.169 121.746 120.400 0.294 0.000 2.182 56 D HA -0.207 4.429 4.640 -0.006 0.000 0.201 56 D C 2.307 178.915 176.300 0.513 0.000 0.986 56 D CA 1.858 56.080 54.000 0.370 0.000 0.847 56 D CB -0.381 40.468 40.800 0.081 0.000 0.942 56 D HN 0.574 nan 8.370 nan 0.000 0.467 57 I N -1.956 118.794 120.570 0.300 0.000 2.756 57 I HA -0.110 4.056 4.170 -0.006 0.000 0.262 57 I C 1.773 177.979 176.117 0.148 0.000 1.225 57 I CA 0.834 62.323 61.300 0.315 0.000 1.472 57 I CB -0.288 37.722 38.000 0.018 0.000 1.094 57 I HN -0.109 nan 8.210 nan 0.000 0.454 58 L N 0.885 122.102 121.223 -0.012 0.000 2.529 58 L HA 0.298 4.634 4.340 -0.006 0.000 0.223 58 L C 2.914 179.850 176.870 0.110 0.000 1.113 58 L CA 0.461 55.260 54.840 -0.069 0.000 0.861 58 L CB -0.549 41.347 42.059 -0.272 0.000 1.012 58 L HN 0.249 nan 8.230 nan 0.000 0.461 59 A N 1.437 124.391 122.820 0.223 0.000 1.881 59 A HA -0.335 3.982 4.320 -0.006 0.000 0.219 59 A C 2.411 180.133 177.584 0.231 0.000 1.215 59 A CA 2.982 55.231 52.037 0.353 0.000 0.648 59 A CB -1.289 17.946 19.000 0.391 0.000 0.832 59 A HN 0.507 nan 8.150 nan 0.000 0.455 60 T N -3.289 111.265 114.554 0.000 0.000 3.098 60 T HA 0.018 4.365 4.350 -0.006 0.000 0.266 60 T C 1.451 176.116 174.700 -0.059 0.000 1.145 60 T CA 1.512 63.539 62.100 -0.122 0.000 1.092 60 T CB -0.298 68.389 68.868 -0.301 0.000 0.908 60 T HN 0.254 nan 8.240 nan 0.000 0.526 61 S N 0.213 115.933 115.700 0.033 0.000 2.575 61 S HA 0.380 4.847 4.470 -0.006 0.000 0.215 61 S C 0.024 174.615 174.600 -0.015 0.000 0.966 61 S CA -0.460 57.797 58.200 0.094 0.000 0.911 61 S CB -0.243 62.951 63.200 -0.011 0.000 0.780 61 S HN 0.509 nan 8.310 nan 0.000 0.514 67 K N 0.771 121.212 120.400 0.067 0.000 2.439 67 K HA 0.040 4.357 4.320 -0.006 0.000 0.197 67 K C 1.540 177.989 176.600 -0.252 0.000 1.041 67 K CA 1.121 57.164 56.287 -0.407 0.000 0.970 67 K CB -0.642 31.123 32.500 -1.226 0.000 0.773 67 K HN 0.615 nan 8.250 nan 0.000 0.479 68 T N 0.317 114.999 114.554 0.213 0.000 3.035 68 T HA 0.005 4.352 4.350 -0.006 0.000 0.268 68 T C 0.574 175.189 174.700 -0.141 0.000 1.109 68 T CA 0.511 62.700 62.100 0.149 0.000 1.119 68 T CB -0.170 68.850 68.868 0.254 0.000 0.900 68 T HN 0.040 nan 8.240 nan 0.000 0.503 69 F N 1.886 121.864 119.950 0.045 0.000 2.759 69 F HA 0.473 4.996 4.527 -0.006 0.000 0.322 69 F C 0.053 175.844 175.800 -0.015 0.000 1.199 69 F CA -0.951 57.053 58.000 0.006 0.000 1.272 69 F CB -0.396 38.615 39.000 0.018 0.000 1.467 69 F HN 0.024 nan 8.300 nan 0.000 0.561 70 I N 0.940 121.568 120.570 0.097 0.000 2.447 70 I HA 0.182 4.349 4.170 -0.006 0.000 0.287 70 I C -0.146 176.056 176.117 0.142 0.000 1.023 70 I CA -1.027 60.333 61.300 0.099 0.000 1.083 70 I CB 1.469 39.540 38.000 0.119 0.000 1.245 70 I HN 0.041 nan 8.210 nan 0.000 0.434 71 N N 5.460 124.199 118.700 0.065 0.000 2.406 71 N HA -0.011 4.725 4.740 -0.006 0.000 0.274 71 N C -0.527 174.997 175.510 0.023 0.000 1.249 71 N CA 0.256 53.352 53.050 0.078 0.000 0.951 71 N CB 0.069 38.594 38.487 0.064 0.000 1.241 71 N HN 0.400 nan 8.380 nan 0.000 0.485 72 H N 1.572 120.643 119.070 0.002 0.000 2.788 72 H HA 0.172 4.725 4.556 -0.006 0.000 0.254 72 H C 0.636 175.957 175.328 -0.013 0.000 1.541 72 H CA -0.338 55.687 56.048 -0.037 0.000 1.295 72 H CB 0.022 29.739 29.762 -0.076 0.000 1.592 72 H HN 0.483 nan 8.280 nan 0.000 0.545 73 T N -0.974 113.607 114.554 0.046 0.000 2.885 73 T HA -0.014 4.333 4.350 -0.006 0.000 0.356 73 T C 0.816 175.536 174.700 0.033 0.000 1.137 73 T CA -0.873 61.257 62.100 0.050 0.000 1.014 73 T CB 0.380 69.269 68.868 0.036 0.000 1.410 73 T HN 0.665 nan 8.240 nan 0.000 0.532 74 Q N -0.094 119.736 119.800 0.051 0.000 2.437 74 Q HA -0.197 4.139 4.340 -0.006 0.000 0.274 74 Q C 0.932 176.989 176.000 0.094 0.000 1.165 74 Q CA 0.419 56.271 55.803 0.081 0.000 0.925 74 Q CB -2.143 26.661 28.738 0.111 0.000 1.327 74 Q HN 1.331 nan 8.270 nan 0.000 0.505 75 G N 0.768 109.610 108.800 0.071 0.000 2.451 75 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.296 75 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.296 75 G C 0.244 175.185 174.900 0.068 0.000 0.922 75 G CA 0.771 45.910 45.100 0.066 0.000 1.074 75 G HN 0.570 nan 8.290 nan 0.000 0.509 76 I N 0.600 121.175 120.570 0.008 0.000 2.496 76 I HA 0.152 4.319 4.170 -0.006 0.000 0.285 76 I C -1.672 174.389 176.117 -0.092 0.000 1.080 76 I CA -2.065 59.163 61.300 -0.120 0.000 1.404 76 I CB 0.913 38.629 38.000 -0.473 0.000 1.403 76 I HN -0.059 nan 8.210 nan 0.000 0.539 77 P HA -0.031 nan 4.420 nan 0.000 0.265 77 P C -0.633 176.534 177.300 -0.221 0.000 1.222 77 P CA -0.001 63.034 63.100 -0.108 0.000 0.767 77 P CB 0.277 31.942 31.700 -0.057 0.000 0.801 78 D N 3.247 123.468 120.400 -0.298 0.000 2.422 78 D HA 0.015 4.652 4.640 -0.006 0.000 0.227 78 D C 0.695 176.773 176.300 -0.370 0.000 1.190 78 D CA -0.333 53.320 54.000 -0.579 0.000 0.905 78 D CB -0.093 40.386 40.800 -0.535 0.000 1.034 78 D HN 0.266 nan 8.370 nan 0.000 0.507 79 F N 3.380 122.971 119.950 -0.599 0.000 2.333 79 F HA -0.146 4.379 4.527 -0.004 0.000 0.300 79 F C 0.831 176.162 175.800 -0.782 0.000 1.083 79 F CA 1.303 58.892 58.000 -0.684 0.000 1.395 79 F CB 0.026 38.508 39.000 -0.863 0.000 1.056 79 F HN 0.267 nan 8.300 nan 0.000 0.529 80 F N 0.358 120.147 119.950 -0.269 0.000 2.220 80 F HA 0.083 4.606 4.527 -0.007 0.000 0.290 80 F C 2.200 177.951 175.800 -0.082 0.000 1.080 80 F CA 0.691 58.454 58.000 -0.394 0.000 1.318 80 F CB -0.629 38.140 39.000 -0.385 0.000 1.063 80 F HN -0.319 nan 8.300 nan 0.000 0.498 81 K N 0.283 120.754 120.400 0.118 0.000 2.211 81 K HA -0.141 4.175 4.320 -0.006 0.000 0.203 81 K C 1.873 178.565 176.600 0.154 0.000 1.050 81 K CA 1.014 57.421 56.287 0.200 0.000 0.945 81 K CB -0.261 32.232 32.500 -0.011 0.000 0.732 81 K HN 0.391 nan 8.250 nan 0.000 0.451 82 Q N 0.144 119.910 119.800 -0.056 0.000 2.230 82 Q HA -0.009 4.328 4.340 -0.006 0.000 0.202 82 Q C 1.723 177.633 176.000 -0.150 0.000 0.963 82 Q CA 0.824 56.567 55.803 -0.100 0.000 0.866 82 Q CB 0.213 28.838 28.738 -0.188 0.000 0.931 82 Q HN 0.157 nan 8.270 nan 0.000 0.452 83 S N 0.232 115.752 115.700 -0.299 0.000 2.547 83 S HA -0.018 4.448 4.470 -0.006 0.000 0.235 83 S C 0.133 174.535 174.600 -0.329 0.000 0.980 83 S CA 0.498 58.465 58.200 -0.388 0.000 0.941 83 S CB -0.080 62.842 63.200 -0.462 0.000 0.763 83 S HN 0.160 nan 8.310 nan 0.000 0.532 84 F N 1.252 121.212 119.950 0.016 0.000 2.377 84 F HA 0.329 4.854 4.527 -0.005 0.000 0.328 84 F C -1.548 174.255 175.800 0.005 0.000 1.094 84 F CA -2.302 55.715 58.000 0.028 0.000 1.093 84 F CB 0.576 39.603 39.000 0.045 0.000 1.214 84 F HN -0.113 nan 8.300 nan 0.000 0.518 85 P HA 0.046 nan 4.420 nan 0.000 0.251 85 P C 0.569 178.000 177.300 0.218 0.000 1.223 85 P CA 0.543 63.825 63.100 0.304 0.000 0.796 85 P CB 0.200 31.994 31.700 0.157 0.000 1.068 86 E N 0.324 120.565 120.200 0.068 0.000 2.160 86 E HA 0.100 4.446 4.350 -0.006 0.000 0.195 86 E C 1.365 177.924 176.600 -0.068 0.000 0.991 86 E CA 1.285 57.683 56.400 -0.004 0.000 0.810 86 E CB -0.756 28.921 29.700 -0.040 0.000 0.742 86 E HN 0.264 nan 8.360 nan 0.000 0.466 87 G N -0.364 108.277 108.800 -0.265 0.000 2.725 87 G HA2 -0.094 3.863 3.960 -0.006 0.000 0.220 87 G HA3 -0.094 3.863 3.960 -0.006 0.000 0.220 87 G C -0.418 174.321 174.900 -0.268 0.000 1.357 87 G CA -0.393 44.399 45.100 -0.514 0.000 0.866 87 G HN 0.367 nan 8.290 nan 0.000 0.548 88 F N -2.364 117.476 119.950 -0.183 0.000 2.685 88 F HA 0.900 5.423 4.527 -0.006 0.000 0.315 88 F C 0.104 175.951 175.800 0.079 0.000 1.126 88 F CA -0.399 57.586 58.000 -0.024 0.000 0.950 88 F CB 1.414 40.457 39.000 0.071 0.000 1.360 88 F HN 1.204 nan 8.300 nan 0.000 0.469 89 T N -1.166 113.619 114.554 0.384 0.000 2.924 89 T HA 0.726 5.072 4.350 -0.006 0.000 0.291 89 T C -1.336 173.633 174.700 0.449 0.000 1.045 89 T CA -0.626 61.595 62.100 0.201 0.000 1.015 89 T CB 2.091 70.987 68.868 0.047 0.000 1.103 89 T HN 1.145 nan 8.240 nan 0.000 0.496 90 W N 0.173 121.601 121.300 0.212 0.000 2.962 90 W HA 0.819 5.475 4.660 -0.008 0.000 0.341 90 W C -1.444 175.041 176.519 -0.056 0.000 1.155 90 W CA -1.038 56.349 57.345 0.071 0.000 1.165 90 W CB 1.062 30.580 29.460 0.096 0.000 1.435 90 W HN 0.697 nan 8.180 nan 0.000 0.546 91 E N 1.372 121.724 120.200 0.253 0.000 2.343 91 E HA 0.632 4.979 4.350 -0.006 0.000 0.270 91 E C -1.265 175.434 176.600 0.166 0.000 0.895 91 E CA -1.063 55.447 56.400 0.182 0.000 0.767 91 E CB 3.313 33.033 29.700 0.034 0.000 1.248 91 E HN 0.412 nan 8.360 nan 0.000 0.440 92 R N 1.367 121.967 120.500 0.167 0.000 2.536 92 R HA 0.516 4.853 4.340 -0.006 0.000 0.269 92 R C -2.107 174.216 176.300 0.038 0.000 1.113 92 R CA -0.661 55.468 56.100 0.049 0.000 0.948 92 R CB 1.794 32.100 30.300 0.010 0.000 1.237 92 R HN 0.388 nan 8.270 nan 0.000 0.441 93 V N 4.074 123.980 119.914 -0.013 0.000 2.378 93 V HA 0.522 4.639 4.120 -0.006 0.000 0.288 93 V C -1.055 175.016 176.094 -0.037 0.000 1.016 93 V CA -0.024 62.273 62.300 -0.005 0.000 0.840 93 V CB 1.839 33.655 31.823 -0.011 0.000 0.994 93 V HN 0.862 nan 8.190 nan 0.000 0.431 94 T N 5.312 119.854 114.554 -0.020 0.000 2.767 94 T HA 0.439 4.786 4.350 -0.006 0.000 0.284 94 T C -0.099 174.542 174.700 -0.098 0.000 0.973 94 T CA -0.103 61.941 62.100 -0.093 0.000 0.996 94 T CB 1.020 69.837 68.868 -0.084 0.000 0.927 94 T HN 0.779 nan 8.240 nan 0.000 0.456 95 T N 4.192 118.637 114.554 -0.182 0.000 2.788 95 T HA 0.363 4.710 4.350 -0.006 0.000 0.296 95 T C -0.529 174.045 174.700 -0.212 0.000 1.009 95 T CA -0.470 61.550 62.100 -0.132 0.000 0.949 95 T CB 0.001 68.819 68.868 -0.083 0.000 0.946 95 T HN 0.384 nan 8.240 nan 0.000 0.453 96 Y N 1.708 121.975 120.300 -0.055 0.000 2.359 96 Y HA 0.114 4.661 4.550 -0.005 0.000 0.330 96 Y C 1.813 177.694 175.900 -0.032 0.000 1.143 96 Y CA -0.361 57.732 58.100 -0.012 0.000 1.318 96 Y CB 0.592 39.033 38.460 -0.031 0.000 1.234 96 Y HN 0.677 nan 8.280 nan 0.000 0.522 97 E N 1.012 121.286 120.200 0.123 0.000 2.472 97 E HA -0.163 4.183 4.350 -0.006 0.000 0.200 97 E C 0.652 177.290 176.600 0.064 0.000 1.046 97 E CA 0.932 57.372 56.400 0.067 0.000 0.871 97 E CB 0.083 29.818 29.700 0.058 0.000 0.806 97 E HN 0.710 nan 8.360 nan 0.000 0.533 98 D N -1.317 119.137 120.400 0.090 0.000 2.349 98 D HA 0.036 4.673 4.640 -0.006 0.000 0.214 98 D C 1.291 177.591 176.300 0.000 0.000 1.063 98 D CA 0.758 54.787 54.000 0.048 0.000 0.847 98 D CB 0.698 41.534 40.800 0.060 0.000 0.933 98 D HN 0.164 nan 8.370 nan 0.000 0.513 99 G N -0.520 108.263 108.800 -0.029 0.000 2.617 99 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.197 99 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.197 99 G C 0.746 175.509 174.900 -0.228 0.000 1.017 99 G CA -0.120 44.926 45.100 -0.090 0.000 0.713 99 G HN 0.673 nan 8.290 nan 0.000 0.481 100 G N 0.073 108.599 108.800 -0.456 0.000 2.414 100 G HA2 0.525 4.481 3.960 -0.006 0.000 0.236 100 G HA3 0.525 4.481 3.960 -0.006 0.000 0.236 100 G C -0.325 174.150 174.900 -0.708 0.000 1.293 100 G CA 0.773 45.116 45.100 -1.261 0.000 0.869 100 G HN 1.122 nan 8.290 nan 0.000 0.556 101 V N 3.125 122.695 119.914 -0.575 0.000 2.577 101 V HA 0.426 4.542 4.120 -0.006 0.000 0.303 101 V C -0.360 175.793 176.094 0.099 0.000 1.042 101 V CA -0.644 61.589 62.300 -0.111 0.000 0.872 101 V CB 1.728 33.515 31.823 -0.061 0.000 0.998 101 V HN 0.685 nan 8.190 nan 0.000 0.423 102 L N 5.475 126.834 121.223 0.225 0.000 2.345 102 L HA 0.664 5.001 4.340 -0.006 0.000 0.274 102 L C 0.420 177.375 176.870 0.142 0.000 0.999 102 L CA 0.079 55.074 54.840 0.258 0.000 0.849 102 L CB 1.877 44.163 42.059 0.379 0.000 1.220 102 L HN 0.865 nan 8.230 nan 0.000 0.422 103 T N 2.024 116.638 114.554 0.099 0.000 2.882 103 T HA 0.846 5.192 4.350 -0.006 0.000 0.287 103 T C -0.134 174.609 174.700 0.073 0.000 0.992 103 T CA -0.330 61.812 62.100 0.070 0.000 1.076 103 T CB 1.661 70.552 68.868 0.039 0.000 0.961 103 T HN 0.748 nan 8.240 nan 0.000 0.490 104 A N 2.828 125.708 122.820 0.099 0.000 2.398 104 A HA 0.770 5.087 4.320 -0.006 0.000 0.301 104 A C 0.144 177.725 177.584 -0.006 0.000 1.041 104 A CA -0.948 51.139 52.037 0.083 0.000 0.711 104 A CB 1.455 20.598 19.000 0.240 0.000 1.240 104 A HN 1.229 nan 8.150 nan 0.000 0.420 105 T N -0.024 114.423 114.554 -0.177 0.000 2.841 105 T HA 0.752 5.099 4.350 -0.006 0.000 0.283 105 T C -0.715 173.672 174.700 -0.520 0.000 1.000 105 T CA -0.681 61.245 62.100 -0.291 0.000 0.977 105 T CB 1.803 70.570 68.868 -0.169 0.000 0.979 105 T HN 0.708 nan 8.240 nan 0.000 0.446 106 Q N 1.635 120.974 119.800 -0.769 0.000 2.345 106 Q HA 0.387 4.724 4.340 -0.006 0.000 0.275 106 Q C -2.146 173.494 176.000 -0.600 0.000 1.063 106 Q CA -0.460 54.784 55.803 -0.932 0.000 0.819 106 Q CB 2.899 30.401 28.738 -2.059 0.000 1.356 106 Q HN 0.979 nan 8.270 nan 0.000 0.418 107 D N 0.701 120.878 120.400 -0.371 0.000 2.362 107 D HA 0.498 5.134 4.640 -0.006 0.000 0.247 107 D C -1.396 174.807 176.300 -0.162 0.000 1.050 107 D CA -0.070 53.796 54.000 -0.224 0.000 0.839 107 D CB 1.590 42.310 40.800 -0.134 0.000 1.283 107 D HN 0.280 nan 8.370 nan 0.000 0.477 108 T N 2.417 116.830 114.554 -0.236 0.000 2.815 108 T HA 0.569 4.916 4.350 -0.006 0.000 0.289 108 T C -0.829 173.809 174.700 -0.104 0.000 1.000 108 T CA -0.764 61.241 62.100 -0.158 0.000 0.958 108 T CB 1.070 69.568 68.868 -0.617 0.000 0.944 108 T HN 0.409 nan 8.240 nan 0.000 0.442 109 S N 2.685 118.439 115.700 0.090 0.000 2.599 109 S HA 0.797 5.264 4.470 -0.006 0.000 0.294 109 S C -1.035 173.696 174.600 0.218 0.000 1.094 109 S CA -1.048 57.238 58.200 0.143 0.000 0.931 109 S CB 1.629 64.872 63.200 0.073 0.000 1.093 109 S HN 0.461 nan 8.310 nan 0.000 0.488 110 L N 1.606 122.976 121.223 0.245 0.000 2.272 110 L HA 0.623 4.959 4.340 -0.006 0.000 0.289 110 L C -0.572 176.331 176.870 0.056 0.000 1.032 110 L CA -0.143 54.750 54.840 0.089 0.000 0.810 110 L CB 1.296 43.346 42.059 -0.014 0.000 1.205 110 L HN 0.912 nan 8.230 nan 0.000 0.422 111 Q N 3.553 123.366 119.800 0.022 0.000 2.616 111 Q HA 0.363 4.699 4.340 -0.006 0.000 0.250 111 Q C -1.066 174.939 176.000 0.007 0.000 0.991 111 Q CA -0.111 55.704 55.803 0.021 0.000 0.707 111 Q CB 0.400 29.153 28.738 0.024 0.000 1.247 111 Q HN 0.630 nan 8.270 nan 0.000 0.491 112 D N 2.979 123.382 120.400 0.006 0.000 2.737 112 D HA -0.150 4.486 4.640 -0.006 0.000 0.243 112 D C 0.548 176.846 176.300 -0.003 0.000 1.109 112 D CA 1.853 55.854 54.000 0.002 0.000 0.702 112 D CB -1.078 39.723 40.800 0.001 0.000 1.068 112 D HN 0.995 nan 8.370 nan 0.000 0.432 113 G N -0.686 108.108 108.800 -0.011 0.000 2.168 113 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.257 113 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.257 113 G C 0.506 175.408 174.900 0.003 0.000 0.997 113 G CA 0.476 45.570 45.100 -0.011 0.000 0.708 113 G HN 1.107 nan 8.290 nan 0.000 0.520 114 C N 1.140 120.435 119.300 -0.009 0.000 2.432 114 C HA 0.666 5.122 4.460 -0.006 0.000 0.334 114 C C 0.648 175.620 174.990 -0.030 0.000 1.155 114 C CA -1.413 57.609 59.018 0.005 0.000 1.335 114 C CB -0.112 27.630 27.740 0.003 0.000 1.964 114 C HN 0.443 nan 8.230 nan 0.000 0.444 115 L N 6.837 128.029 121.223 -0.052 0.000 2.462 115 L HA 0.351 4.688 4.340 -0.006 0.000 0.272 115 L C 0.098 176.831 176.870 -0.229 0.000 1.166 115 L CA 0.250 55.027 54.840 -0.105 0.000 0.880 115 L CB 0.242 42.248 42.059 -0.089 0.000 1.142 115 L HN 0.487 nan 8.230 nan 0.000 0.473 116 I N 3.907 124.416 120.570 -0.102 0.000 2.339 116 I HA 0.287 4.454 4.170 -0.006 0.000 0.290 116 I C -0.413 175.770 176.117 0.109 0.000 0.994 116 I CA -0.484 60.785 61.300 -0.053 0.000 1.191 116 I CB 1.022 39.050 38.000 0.046 0.000 1.343 116 I HN 0.332 nan 8.210 nan 0.000 0.458 117 Y N 4.086 124.451 120.300 0.107 0.000 2.360 117 Y HA 0.376 4.923 4.550 -0.004 0.000 0.337 117 Y C 0.462 176.411 175.900 0.082 0.000 1.039 117 Y CA -1.717 56.428 58.100 0.074 0.000 1.109 117 Y CB 1.349 39.882 38.460 0.121 0.000 1.201 117 Y HN 0.507 nan 8.280 nan 0.000 0.458 118 N N 2.009 120.801 118.700 0.153 0.000 2.573 118 N HA 0.558 5.295 4.740 -0.006 0.000 0.262 118 N C -1.990 173.467 175.510 -0.089 0.000 1.029 118 N CA -0.233 52.845 53.050 0.046 0.000 0.882 118 N CB 0.894 39.364 38.487 -0.028 0.000 1.204 118 N HN 0.297 nan 8.380 nan 0.000 0.519 119 V N 2.561 122.432 119.914 -0.072 0.000 2.513 119 V HA 0.488 4.604 4.120 -0.006 0.000 0.299 119 V C -0.196 175.802 176.094 -0.160 0.000 1.035 119 V CA -0.588 61.603 62.300 -0.182 0.000 0.889 119 V CB 1.717 33.437 31.823 -0.173 0.000 0.988 119 V HN 0.502 nan 8.190 nan 0.000 0.440 120 K N 4.495 124.783 120.400 -0.188 0.000 2.397 120 K HA 0.683 4.999 4.320 -0.006 0.000 0.253 120 K C -1.491 175.034 176.600 -0.125 0.000 0.932 120 K CA -0.649 55.542 56.287 -0.158 0.000 0.795 120 K CB 2.266 34.679 32.500 -0.145 0.000 1.159 120 K HN 0.419 nan 8.250 nan 0.000 0.424 121 I N 2.187 122.686 120.570 -0.118 0.000 2.530 121 I HA 0.460 4.626 4.170 -0.006 0.000 0.297 121 I C -0.546 175.554 176.117 -0.028 0.000 1.011 121 I CA -0.831 60.448 61.300 -0.035 0.000 1.107 121 I CB 1.853 39.892 38.000 0.065 0.000 1.285 121 I HN 0.596 nan 8.210 nan 0.000 0.436 122 R N 2.619 123.134 120.500 0.024 0.000 2.569 122 R HA 0.601 4.938 4.340 -0.006 0.000 0.293 122 R C -0.900 175.452 176.300 0.087 0.000 1.186 122 R CA -0.254 55.869 56.100 0.039 0.000 0.956 122 R CB 1.536 31.848 30.300 0.021 0.000 1.196 122 R HN 0.893 nan 8.270 nan 0.000 0.444 123 G N 2.354 111.220 108.800 0.109 0.000 2.461 123 G HA2 0.595 4.552 3.960 -0.006 0.000 0.323 123 G HA3 0.595 4.552 3.960 -0.006 0.000 0.323 123 G C -1.034 174.010 174.900 0.240 0.000 1.229 123 G CA -0.444 44.795 45.100 0.231 0.000 0.941 123 G HN 0.524 nan 8.290 nan 0.000 0.477 124 V N -0.047 120.012 119.914 0.242 0.000 3.130 124 V HA 0.759 4.875 4.120 -0.006 0.000 0.310 124 V C 0.509 176.661 176.094 0.097 0.000 1.158 124 V CA -0.815 61.581 62.300 0.161 0.000 1.029 124 V CB 1.629 33.499 31.823 0.078 0.000 1.057 124 V HN 1.025 nan 8.190 nan 0.000 0.436 125 N N -0.480 118.273 118.700 0.087 0.000 2.753 125 N HA -0.217 4.520 4.740 -0.006 0.000 0.251 125 N C -0.702 174.788 175.510 -0.033 0.000 1.097 125 N CA 1.031 54.088 53.050 0.012 0.000 0.786 125 N CB -1.550 36.913 38.487 -0.040 0.000 1.137 125 N HN 0.754 nan 8.380 nan 0.000 0.566 126 F N 0.707 120.644 119.950 -0.022 0.000 2.529 126 F HA 0.273 4.798 4.527 -0.003 0.000 0.365 126 F C -1.305 174.480 175.800 -0.025 0.000 1.102 126 F CA -1.286 56.684 58.000 -0.050 0.000 1.271 126 F CB 0.377 39.313 39.000 -0.107 0.000 1.120 126 F HN 0.002 nan 8.300 nan 0.000 0.579 127 P HA 0.046 nan 4.420 nan 0.000 0.271 127 P C 0.303 177.655 177.300 0.087 0.000 1.216 127 P CA -0.096 63.051 63.100 0.078 0.000 0.771 127 P CB 0.960 32.690 31.700 0.050 0.000 0.864 128 S N 1.816 117.557 115.700 0.068 0.000 2.447 128 S HA -0.140 4.327 4.470 -0.006 0.000 0.233 128 S C 0.904 175.530 174.600 0.043 0.000 1.006 128 S CA 1.146 59.382 58.200 0.060 0.000 0.957 128 S CB -0.933 62.299 63.200 0.054 0.000 0.773 128 S HN 0.458 nan 8.310 nan 0.000 0.507 129 N N 1.123 119.845 118.700 0.037 0.000 2.205 129 N HA 0.312 5.049 4.740 -0.006 0.000 0.201 129 N C 0.703 176.227 175.510 0.023 0.000 1.128 129 N CA 0.159 53.224 53.050 0.026 0.000 0.867 129 N CB 0.456 38.956 38.487 0.021 0.000 0.996 129 N HN 0.468 nan 8.380 nan 0.000 0.503 130 G N 1.293 110.113 108.800 0.033 0.000 2.606 130 G HA2 0.133 4.089 3.960 -0.006 0.000 0.252 130 G HA3 0.133 4.089 3.960 -0.006 0.000 0.252 130 G C -1.567 173.343 174.900 0.017 0.000 1.206 130 G CA -0.933 44.185 45.100 0.031 0.000 0.861 130 G HN -0.098 nan 8.290 nan 0.000 0.561 131 P HA -0.106 nan 4.420 nan 0.000 0.218 131 P C 1.969 179.254 177.300 -0.026 0.000 1.148 131 P CA 0.439 63.529 63.100 -0.017 0.000 0.822 131 P CB 0.151 31.835 31.700 -0.027 0.000 0.784 132 V N -1.090 118.811 119.914 -0.022 0.000 2.323 132 V HA -0.202 3.915 4.120 -0.006 0.000 0.244 132 V C 2.270 178.344 176.094 -0.034 0.000 1.041 132 V CA 1.684 63.949 62.300 -0.058 0.000 1.025 132 V CB -0.937 30.816 31.823 -0.117 0.000 0.656 132 V HN 0.091 nan 8.190 nan 0.000 0.451 133 M N -0.755 118.842 119.600 -0.005 0.000 2.388 133 M HA 0.008 4.485 4.480 -0.006 0.000 0.265 133 M C 1.964 178.265 176.300 0.002 0.000 1.088 133 M CA 1.108 56.416 55.300 0.013 0.000 1.134 133 M CB -0.918 31.705 32.600 0.038 0.000 1.384 133 M HN 0.328 nan 8.290 nan 0.000 0.447 134 Q N 0.898 120.697 119.800 -0.002 0.000 2.482 134 Q HA 0.049 4.386 4.340 -0.006 0.000 0.209 134 Q C 0.001 175.986 176.000 -0.025 0.000 0.961 134 Q CA 0.123 55.919 55.803 -0.011 0.000 0.945 134 Q CB -0.140 28.594 28.738 -0.008 0.000 1.012 134 Q HN 0.460 nan 8.270 nan 0.000 0.515 135 K N 1.121 121.504 120.400 -0.030 0.000 3.419 135 K HA -0.150 4.166 4.320 -0.006 0.000 0.272 135 K C -0.198 176.376 176.600 -0.043 0.000 0.973 135 K CA 0.323 56.586 56.287 -0.040 0.000 0.749 135 K CB -0.472 31.996 32.500 -0.053 0.000 1.403 135 K HN 0.058 nan 8.250 nan 0.000 0.456 136 K N 0.504 120.877 120.400 -0.045 0.000 2.681 136 K HA 0.045 4.362 4.320 -0.006 0.000 0.211 136 K C 0.538 177.093 176.600 -0.074 0.000 1.075 136 K CA 0.205 56.461 56.287 -0.052 0.000 1.141 136 K CB 0.859 33.333 32.500 -0.043 0.000 0.896 136 K HN 0.513 nan 8.250 nan 0.000 0.470 137 T N -2.607 111.896 114.554 -0.084 0.000 2.932 137 T HA 0.618 4.965 4.350 -0.006 0.000 0.289 137 T C 0.456 175.083 174.700 -0.122 0.000 1.039 137 T CA -0.774 61.249 62.100 -0.128 0.000 1.024 137 T CB 1.415 70.185 68.868 -0.162 0.000 1.090 137 T HN 0.086 nan 8.240 nan 0.000 0.496 138 L N 1.252 122.379 121.223 -0.160 0.000 3.431 138 L HA 0.550 4.886 4.340 -0.006 0.000 0.316 138 L C 0.935 177.736 176.870 -0.114 0.000 1.305 138 L CA -0.335 54.435 54.840 -0.116 0.000 0.995 138 L CB 0.066 42.062 42.059 -0.105 0.000 1.411 138 L HN 1.310 nan 8.230 nan 0.000 0.610 139 G N -0.663 108.030 108.800 -0.179 0.000 2.662 139 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.686 139 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.686 139 G C -1.273 173.501 174.900 -0.210 0.000 1.271 139 G CA -0.939 44.080 45.100 -0.134 0.000 0.816 139 G HN 0.091 nan 8.290 nan 0.000 0.608 140 W N 0.909 122.266 121.300 0.095 0.000 2.381 140 W HA 0.603 5.260 4.660 -0.006 0.000 0.329 140 W C 0.855 177.430 176.519 0.094 0.000 1.157 140 W CA -0.636 56.770 57.345 0.102 0.000 1.240 140 W CB 0.892 30.405 29.460 0.088 0.000 1.199 140 W HN 0.534 nan 8.180 nan 0.000 0.579 141 E N 1.247 121.660 120.200 0.355 0.000 2.392 141 E HA 0.294 4.641 4.350 -0.006 0.000 0.256 141 E C 0.389 177.109 176.600 0.200 0.000 1.145 141 E CA -0.120 56.419 56.400 0.232 0.000 0.929 141 E CB 0.493 30.297 29.700 0.172 0.000 0.998 141 E HN 0.515 nan 8.360 nan 0.000 0.442 142 A N 1.444 124.338 122.820 0.124 0.000 2.455 142 A HA 0.257 4.574 4.320 -0.006 0.000 0.244 142 A C 0.333 177.952 177.584 0.058 0.000 1.099 142 A CA 0.537 52.623 52.037 0.081 0.000 0.786 142 A CB 0.104 19.137 19.000 0.055 0.000 1.051 142 A HN 0.619 nan 8.150 nan 0.000 0.508 143 S N -1.144 114.568 115.700 0.020 0.000 2.596 143 S HA 0.754 5.220 4.470 -0.006 0.000 0.270 143 S C -0.698 173.890 174.600 -0.020 0.000 1.155 143 S CA -0.445 57.751 58.200 -0.006 0.000 0.827 143 S CB 1.579 64.757 63.200 -0.037 0.000 1.130 143 S HN 0.894 nan 8.310 nan 0.000 0.467 144 T N 1.348 115.890 114.554 -0.021 0.000 2.841 144 T HA 0.609 4.955 4.350 -0.006 0.000 0.283 144 T C -1.073 173.619 174.700 -0.014 0.000 1.000 144 T CA -0.490 61.605 62.100 -0.009 0.000 0.977 144 T CB 1.550 70.421 68.868 0.005 0.000 0.979 144 T HN 0.732 nan 8.240 nan 0.000 0.446 145 E N 2.685 122.870 120.200 -0.024 0.000 2.221 145 E HA 0.620 4.967 4.350 -0.006 0.000 0.268 145 E C -1.160 175.417 176.600 -0.039 0.000 0.933 145 E CA -0.837 55.533 56.400 -0.050 0.000 0.809 145 E CB 1.648 31.282 29.700 -0.109 0.000 1.190 145 E HN 0.534 nan 8.360 nan 0.000 0.406 146 M N 4.879 124.451 119.600 -0.046 0.000 2.181 146 M HA 0.348 4.825 4.480 -0.006 0.000 0.323 146 M C -1.994 174.199 176.300 -0.180 0.000 1.004 146 M CA -0.723 54.505 55.300 -0.119 0.000 0.941 146 M CB 0.677 33.301 32.600 0.041 0.000 1.579 146 M HN 0.429 nan 8.290 nan 0.000 0.427 147 L N 6.622 127.582 121.223 -0.438 0.000 2.329 147 L HA 0.636 4.973 4.340 -0.006 0.000 0.279 147 L C -1.099 175.641 176.870 -0.217 0.000 1.014 147 L CA -0.506 54.089 54.840 -0.408 0.000 0.814 147 L CB 1.471 43.111 42.059 -0.699 0.000 1.257 147 L HN 0.639 nan 8.230 nan 0.000 0.424 148 Y N 1.181 121.357 120.300 -0.206 0.000 2.534 148 Y HA 0.825 5.371 4.550 -0.006 0.000 0.345 148 Y C -3.003 172.837 175.900 -0.101 0.000 1.031 148 Y CA -3.542 54.483 58.100 -0.125 0.000 1.022 148 Y CB 0.874 39.274 38.460 -0.099 0.000 1.292 148 Y HN 0.334 nan 8.280 nan 0.000 0.459 149 P HA 0.488 nan 4.420 nan 0.000 0.271 149 P C -1.103 176.174 177.300 -0.038 0.000 1.218 149 P CA 0.102 63.153 63.100 -0.082 0.000 0.780 149 P CB 1.045 32.745 31.700 0.001 0.000 0.901 150 A N 2.159 124.920 122.820 -0.099 0.000 2.511 150 A HA 0.454 4.770 4.320 -0.006 0.000 0.292 150 A C -0.699 176.863 177.584 -0.036 0.000 1.045 150 A CA -0.435 51.584 52.037 -0.029 0.000 0.870 150 A CB 0.397 19.387 19.000 -0.017 0.000 1.361 150 A HN 0.561 nan 8.150 nan 0.000 0.396 151 D N 1.582 121.982 120.400 -0.001 0.000 2.835 151 D HA -0.173 4.464 4.640 -0.006 0.000 0.230 151 D C 1.198 177.506 176.300 0.013 0.000 1.130 151 D CA 2.788 56.791 54.000 0.005 0.000 0.738 151 D CB -1.239 39.562 40.800 0.002 0.000 1.090 151 D HN 2.318 nan 8.370 nan 0.000 0.433 152 G N -1.584 107.227 108.800 0.017 0.000 2.212 152 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.266 152 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.266 152 G C 0.661 175.611 174.900 0.083 0.000 0.978 152 G CA 0.804 45.930 45.100 0.043 0.000 0.632 152 G HN 1.015 nan 8.290 nan 0.000 0.537 153 G N -1.291 107.519 108.800 0.017 0.000 3.251 153 G HA2 0.749 4.706 3.960 -0.006 0.000 0.248 153 G HA3 0.749 4.706 3.960 -0.006 0.000 0.248 153 G C -0.693 174.022 174.900 -0.309 0.000 1.320 153 G CA -0.919 44.152 45.100 -0.049 0.000 0.982 153 G HN 0.599 nan 8.290 nan 0.000 0.575 154 L N 0.124 121.035 121.223 -0.520 0.000 2.333 154 L HA 0.563 4.900 4.340 -0.006 0.000 0.269 154 L C -0.445 176.226 176.870 -0.331 0.000 1.010 154 L CA -0.732 53.798 54.840 -0.517 0.000 0.818 154 L CB 2.181 43.783 42.059 -0.762 0.000 1.306 154 L HN 0.467 nan 8.230 nan 0.000 0.430 155 E N 0.769 120.625 120.200 -0.573 0.000 2.256 155 E HA 0.589 4.935 4.350 -0.006 0.000 0.267 155 E C -0.694 175.648 176.600 -0.430 0.000 0.892 155 E CA -0.663 55.393 56.400 -0.574 0.000 0.775 155 E CB 2.815 32.014 29.700 -0.834 0.000 1.207 155 E HN 0.736 nan 8.360 nan 0.000 0.420 156 G N 1.578 110.294 108.800 -0.139 0.000 2.542 156 G HA2 0.588 4.544 3.960 -0.006 0.000 0.311 156 G HA3 0.588 4.544 3.960 -0.006 0.000 0.311 156 G C -0.682 174.216 174.900 -0.004 0.000 1.298 156 G CA -0.544 44.551 45.100 -0.008 0.000 0.973 156 G HN 0.130 nan 8.290 nan 0.000 0.487 157 R N 0.340 120.854 120.500 0.023 0.000 2.574 157 R HA 0.775 5.112 4.340 -0.006 0.000 0.288 157 R C -1.195 175.092 176.300 -0.021 0.000 1.004 157 R CA -0.775 55.333 56.100 0.014 0.000 0.895 157 R CB 1.872 32.210 30.300 0.064 0.000 1.191 157 R HN 0.561 nan 8.270 nan 0.000 0.444 158 S N 1.006 116.674 115.700 -0.053 0.000 2.537 158 S HA 0.456 4.923 4.470 -0.006 0.000 0.270 158 S C -1.752 172.803 174.600 -0.076 0.000 1.142 158 S CA -0.706 57.454 58.200 -0.068 0.000 0.870 158 S CB 1.467 64.603 63.200 -0.107 0.000 1.112 158 S HN 0.444 nan 8.310 nan 0.000 0.466 159 D N 2.523 122.887 120.400 -0.058 0.000 2.350 159 D HA 0.575 5.212 4.640 -0.006 0.000 0.245 159 D C -0.727 175.552 176.300 -0.036 0.000 1.036 159 D CA -0.310 53.660 54.000 -0.050 0.000 0.848 159 D CB 1.778 42.562 40.800 -0.027 0.000 1.307 159 D HN 0.469 nan 8.370 nan 0.000 0.469 160 M N 0.743 120.341 119.600 -0.003 0.000 2.550 160 M HA 0.572 5.048 4.480 -0.006 0.000 0.292 160 M C -1.160 175.322 176.300 0.303 0.000 1.221 160 M CA -0.871 54.492 55.300 0.106 0.000 0.873 160 M CB 2.742 35.301 32.600 -0.068 0.000 1.727 160 M HN 0.357 nan 8.290 nan 0.000 0.459 161 A N 2.285 125.342 122.820 0.394 0.000 2.319 161 A HA 0.744 5.061 4.320 -0.006 0.000 0.310 161 A C -1.538 176.284 177.584 0.396 0.000 1.152 161 A CA -0.574 51.664 52.037 0.335 0.000 0.783 161 A CB 0.866 19.913 19.000 0.079 0.000 1.184 161 A HN 0.729 nan 8.150 nan 0.000 0.474 162 L N 3.011 124.312 121.223 0.130 0.000 2.261 162 L HA 0.352 4.688 4.340 -0.006 0.000 0.289 162 L C 0.194 176.963 176.870 -0.168 0.000 1.059 162 L CA -0.117 54.494 54.840 -0.382 0.000 0.816 162 L CB 0.390 42.043 42.059 -0.678 0.000 1.191 162 L HN 0.638 nan 8.230 nan 0.000 0.431 163 K N 5.975 126.258 120.400 -0.196 0.000 2.451 163 K HA 0.207 4.524 4.320 -0.006 0.000 0.280 163 K C -0.645 175.788 176.600 -0.278 0.000 1.020 163 K CA 0.094 56.180 56.287 -0.334 0.000 1.008 163 K CB 0.420 32.788 32.500 -0.220 0.000 0.917 163 K HN 0.576 nan 8.250 nan 0.000 0.478 164 L N 2.239 123.294 121.223 -0.280 0.000 2.352 164 L HA 0.288 4.625 4.340 -0.006 0.000 0.269 164 L C 0.112 176.899 176.870 -0.140 0.000 1.034 164 L CA -1.318 53.419 54.840 -0.172 0.000 0.806 164 L CB 1.568 43.553 42.059 -0.123 0.000 1.244 164 L HN 0.309 nan 8.230 nan 0.000 0.447 165 V N 1.817 121.671 119.914 -0.099 0.000 2.485 165 V HA 0.218 4.335 4.120 -0.006 0.000 0.287 165 V C 0.993 177.048 176.094 -0.065 0.000 1.022 165 V CA 1.523 63.778 62.300 -0.076 0.000 1.067 165 V CB 0.330 32.118 31.823 -0.058 0.000 0.967 165 V HN 1.106 nan 8.190 nan 0.000 0.479 166 G N 3.714 112.477 108.800 -0.061 0.000 2.176 166 G HA2 0.069 4.026 3.960 -0.006 0.000 0.232 166 G HA3 0.069 4.026 3.960 -0.006 0.000 0.232 166 G C 0.896 175.765 174.900 -0.053 0.000 0.986 166 G CA 0.314 45.386 45.100 -0.048 0.000 0.643 166 G HN 1.928 nan 8.290 nan 0.000 0.522 167 G N -1.194 107.557 108.800 -0.082 0.000 3.031 167 G HA2 0.299 4.256 3.960 -0.006 0.000 0.198 167 G HA3 0.299 4.256 3.960 -0.006 0.000 0.198 167 G C 1.633 176.452 174.900 -0.136 0.000 1.242 167 G CA 1.030 46.078 45.100 -0.087 0.000 0.878 167 G HN 1.979 nan 8.290 nan 0.000 0.493 168 G N -0.107 108.631 108.800 -0.102 0.000 2.590 168 G HA2 0.471 4.428 3.960 -0.006 0.000 0.276 168 G HA3 0.471 4.428 3.960 -0.006 0.000 0.276 168 G C -0.407 174.351 174.900 -0.235 0.000 1.337 168 G CA 0.404 45.459 45.100 -0.075 0.000 1.030 168 G HN 0.742 nan 8.290 nan 0.000 0.534 169 H N -2.075 116.998 119.070 0.004 0.000 2.637 169 H HA 0.478 5.030 4.556 -0.006 0.000 0.363 169 H C -0.757 174.585 175.328 0.024 0.000 1.131 169 H CA -0.680 55.373 56.048 0.007 0.000 1.183 169 H CB 2.131 31.907 29.762 0.024 0.000 1.637 169 H HN 0.412 nan 8.280 nan 0.000 0.531 170 L N 4.015 125.320 121.223 0.138 0.000 2.272 170 L HA 0.420 4.756 4.340 -0.006 0.000 0.289 170 L C -1.306 175.694 176.870 0.216 0.000 1.032 170 L CA -0.404 54.528 54.840 0.154 0.000 0.810 170 L CB 0.380 42.520 42.059 0.135 0.000 1.205 170 L HN 0.504 nan 8.230 nan 0.000 0.422 171 I N 4.878 125.560 120.570 0.186 0.000 2.385 171 I HA 0.388 4.554 4.170 -0.006 0.000 0.294 171 I C 0.167 176.345 176.117 0.102 0.000 0.988 171 I CA -0.395 60.997 61.300 0.154 0.000 1.265 171 I CB 1.042 39.094 38.000 0.086 0.000 1.388 171 I HN 0.840 nan 8.210 nan 0.000 0.480 172 C N 4.522 123.835 119.300 0.023 0.000 2.779 172 C HA 0.637 5.094 4.460 -0.006 0.000 0.314 172 C C -0.349 174.540 174.990 -0.169 0.000 1.231 172 C CA -0.850 58.031 59.018 -0.229 0.000 1.652 172 C CB 2.056 29.336 27.740 -0.767 0.000 2.198 172 C HN 0.889 nan 8.230 nan 0.000 0.483 173 N N 1.212 119.797 118.700 -0.192 0.000 2.342 173 N HA 0.611 5.347 4.740 -0.006 0.000 0.293 173 N C -1.857 173.557 175.510 -0.160 0.000 1.026 173 N CA -0.275 52.693 53.050 -0.137 0.000 0.857 173 N CB 1.431 39.865 38.487 -0.089 0.000 1.256 173 N HN 0.704 nan 8.380 nan 0.000 0.484 174 L N 3.114 124.249 121.223 -0.148 0.000 2.296 174 L HA 0.440 4.777 4.340 -0.006 0.000 0.286 174 L C 0.180 176.982 176.870 -0.113 0.000 1.023 174 L CA -0.234 54.514 54.840 -0.153 0.000 0.812 174 L CB 1.313 43.255 42.059 -0.195 0.000 1.223 174 L HN 0.360 nan 8.230 nan 0.000 0.421 175 K N 2.696 123.035 120.400 -0.103 0.000 2.425 175 K HA 0.615 4.931 4.320 -0.006 0.000 0.259 175 K C -0.823 175.699 176.600 -0.130 0.000 0.978 175 K CA -0.477 55.758 56.287 -0.086 0.000 0.883 175 K CB 1.529 33.996 32.500 -0.054 0.000 1.110 175 K HN 0.542 nan 8.250 nan 0.000 0.436 176 T N 0.881 115.319 114.554 -0.193 0.000 2.918 176 T HA 0.415 4.762 4.350 -0.006 0.000 0.286 176 T C -0.228 174.220 174.700 -0.421 0.000 1.026 176 T CA -0.675 61.212 62.100 -0.356 0.000 1.031 176 T CB 1.741 70.260 68.868 -0.582 0.000 1.046 176 T HN 0.304 nan 8.240 nan 0.000 0.479 177 T N 2.332 116.612 114.554 -0.456 0.000 2.840 177 T HA 0.492 4.839 4.350 -0.006 0.000 0.287 177 T C -1.338 173.140 174.700 -0.370 0.000 0.991 177 T CA -0.556 61.336 62.100 -0.346 0.000 0.964 177 T CB 0.325 69.107 68.868 -0.143 0.000 0.954 177 T HN 0.449 nan 8.240 nan 0.000 0.438 178 Y N 2.064 122.363 120.300 -0.003 0.000 2.331 178 Y HA 0.624 5.171 4.550 -0.005 0.000 0.338 178 Y C 0.744 176.718 175.900 0.122 0.000 0.992 178 Y CA -1.147 57.026 58.100 0.122 0.000 1.121 178 Y CB 1.209 39.688 38.460 0.031 0.000 1.184 178 Y HN 0.332 nan 8.280 nan 0.000 0.469 179 R N 1.339 122.094 120.500 0.424 0.000 2.534 179 R HA 0.511 4.847 4.340 -0.006 0.000 0.301 179 R C -0.564 175.986 176.300 0.416 0.000 0.961 179 R CA -0.818 55.503 56.100 0.369 0.000 0.871 179 R CB 2.111 32.530 30.300 0.198 0.000 1.170 179 R HN 0.590 nan 8.270 nan 0.000 0.446 180 S N 0.978 116.869 115.700 0.318 0.000 2.584 180 S HA 0.135 4.601 4.470 -0.006 0.000 0.273 180 S C 0.659 175.269 174.600 0.015 0.000 1.311 180 S CA -0.406 57.791 58.200 -0.006 0.000 1.034 180 S CB 0.686 63.668 63.200 -0.363 0.000 0.939 180 S HN 0.561 nan 8.310 nan 0.000 0.513 181 K N 1.566 121.951 120.400 -0.025 0.000 2.393 181 K HA 0.140 4.456 4.320 -0.006 0.000 0.193 181 K C 0.431 177.004 176.600 -0.045 0.000 1.026 181 K CA 0.087 56.360 56.287 -0.024 0.000 1.064 181 K CB 0.216 32.699 32.500 -0.029 0.000 0.833 181 K HN 0.406 nan 8.250 nan 0.000 0.521 182 K N 2.356 122.705 120.400 -0.085 0.000 2.218 182 K HA 0.172 4.489 4.320 -0.006 0.000 0.276 182 K C -2.588 173.975 176.600 -0.062 0.000 1.022 182 K CA -2.080 54.158 56.287 -0.081 0.000 0.946 182 K CB 0.758 33.182 32.500 -0.127 0.000 1.000 182 K HN -0.255 nan 8.250 nan 0.000 0.468 183 P HA -0.021 nan 4.420 nan 0.000 0.268 183 P C -0.270 177.013 177.300 -0.029 0.000 1.205 183 P CA 0.089 63.174 63.100 -0.025 0.000 0.771 183 P CB 0.911 32.600 31.700 -0.018 0.000 0.858 184 A N 4.631 127.444 122.820 -0.013 0.000 1.948 184 A HA -0.276 4.041 4.320 -0.006 0.000 0.220 184 A C 1.774 179.351 177.584 -0.012 0.000 1.177 184 A CA 2.104 54.138 52.037 -0.006 0.000 0.636 184 A CB -1.042 17.964 19.000 0.009 0.000 0.815 184 A HN 0.709 nan 8.150 nan 0.000 0.449 185 K N -0.926 119.467 120.400 -0.011 0.000 2.283 185 K HA -0.071 4.246 4.320 -0.006 0.000 0.202 185 K C 0.914 177.504 176.600 -0.017 0.000 1.048 185 K CA 1.396 57.677 56.287 -0.010 0.000 0.948 185 K CB -0.315 32.181 32.500 -0.007 0.000 0.742 185 K HN 0.302 nan 8.250 nan 0.000 0.458 186 N N 0.685 119.369 118.700 -0.028 0.000 2.467 186 N HA 0.086 4.822 4.740 -0.006 0.000 0.184 186 N C -0.248 175.233 175.510 -0.049 0.000 1.106 186 N CA 0.484 53.514 53.050 -0.034 0.000 0.892 186 N CB 0.169 38.632 38.487 -0.039 0.000 0.969 186 N HN 0.179 nan 8.380 nan 0.000 0.454 187 L N 0.928 122.119 121.223 -0.054 0.000 2.280 187 L HA 0.302 4.639 4.340 -0.006 0.000 0.287 187 L C 0.349 177.199 176.870 -0.033 0.000 1.023 187 L CA -0.556 54.241 54.840 -0.071 0.000 0.819 187 L CB 1.518 43.519 42.059 -0.097 0.000 1.212 187 L HN -0.274 nan 8.230 nan 0.000 0.420 188 K N 4.321 124.700 120.400 -0.035 0.000 2.228 188 K HA 0.238 4.555 4.320 -0.006 0.000 0.284 188 K C -0.155 176.444 176.600 -0.001 0.000 1.088 188 K CA -0.318 55.961 56.287 -0.015 0.000 0.941 188 K CB 0.311 32.801 32.500 -0.017 0.000 1.158 188 K HN 0.448 nan 8.250 nan 0.000 0.438 189 M N 4.640 124.255 119.600 0.024 0.000 2.245 189 M HA 0.120 4.596 4.480 -0.006 0.000 0.344 189 M C -1.879 174.443 176.300 0.037 0.000 1.170 189 M CA -1.775 53.554 55.300 0.049 0.000 1.135 189 M CB -0.048 32.581 32.600 0.049 0.000 1.574 189 M HN 0.361 nan 8.290 nan 0.000 0.452 190 P HA 0.371 nan 4.420 nan 0.000 0.278 190 P C 0.116 177.489 177.300 0.121 0.000 1.266 190 P CA -0.444 62.684 63.100 0.047 0.000 0.807 190 P CB 0.443 32.121 31.700 -0.036 0.000 1.094 191 G N -0.496 108.432 108.800 0.214 0.000 2.516 191 G HA2 0.314 4.271 3.960 -0.006 0.000 0.276 191 G HA3 0.314 4.271 3.960 -0.006 0.000 0.276 191 G C -0.599 174.480 174.900 0.298 0.000 1.390 191 G CA -0.625 44.617 45.100 0.237 0.000 1.050 191 G HN 0.381 nan 8.290 nan 0.000 0.519 192 V N 1.126 121.177 119.914 0.228 0.000 2.479 192 V HA 0.353 4.470 4.120 -0.006 0.000 0.281 192 V C -0.099 176.057 176.094 0.103 0.000 1.031 192 V CA 0.355 62.724 62.300 0.114 0.000 1.038 192 V CB -0.998 30.852 31.823 0.044 0.000 0.981 192 V HN 0.649 nan 8.190 nan 0.000 0.478 193 Y N 4.383 124.465 120.300 -0.364 0.000 2.818 193 Y HA 0.840 5.388 4.550 -0.005 0.000 0.322 193 Y C -1.655 173.758 175.900 -0.812 0.000 1.323 193 Y CA -2.319 55.454 58.100 -0.544 0.000 1.090 193 Y CB 1.432 39.651 38.460 -0.403 0.000 1.328 193 Y HN 0.386 nan 8.280 nan 0.000 0.482 194 Y N -0.241 120.023 120.300 -0.060 0.000 2.477 194 Y HA 0.672 5.218 4.550 -0.006 0.000 0.347 194 Y C -1.084 174.747 175.900 -0.114 0.000 0.981 194 Y CA -1.517 56.498 58.100 -0.142 0.000 1.033 194 Y CB 2.323 40.758 38.460 -0.041 0.000 1.245 194 Y HN 0.514 nan 8.280 nan 0.000 0.455 195 V N 3.143 123.040 119.914 -0.029 0.000 2.409 195 V HA 0.347 4.464 4.120 -0.006 0.000 0.291 195 V C -0.803 175.280 176.094 -0.017 0.000 1.020 195 V CA -0.922 61.353 62.300 -0.043 0.000 0.848 195 V CB 1.433 33.186 31.823 -0.116 0.000 0.990 195 V HN 0.678 nan 8.190 nan 0.000 0.430 196 D N 5.333 125.730 120.400 -0.006 0.000 2.210 196 D HA 0.604 5.241 4.640 -0.006 0.000 0.249 196 D C 0.019 176.309 176.300 -0.017 0.000 1.062 196 D CA -0.268 53.727 54.000 -0.007 0.000 0.891 196 D CB 1.673 42.474 40.800 0.002 0.000 1.186 196 D HN 0.632 nan 8.370 nan 0.000 0.432 197 R N 0.468 120.958 120.500 -0.017 0.000 2.739 197 R HA 0.644 4.980 4.340 -0.006 0.000 0.271 197 R C -0.861 175.445 176.300 0.010 0.000 1.010 197 R CA -1.084 55.008 56.100 -0.014 0.000 0.897 197 R CB 2.243 32.517 30.300 -0.043 0.000 1.236 197 R HN 0.276 nan 8.270 nan 0.000 0.466 198 R N 2.034 122.550 120.500 0.028 0.000 2.483 198 R HA 0.380 4.717 4.340 -0.006 0.000 0.303 198 R C -1.382 174.960 176.300 0.071 0.000 0.987 198 R CA -0.641 55.497 56.100 0.063 0.000 0.881 198 R CB 1.514 31.862 30.300 0.081 0.000 1.177 198 R HN 0.757 nan 8.270 nan 0.000 0.451 199 L N 4.257 125.533 121.223 0.088 0.000 2.280 199 L HA 0.497 4.834 4.340 -0.006 0.000 0.287 199 L C -1.061 175.912 176.870 0.171 0.000 1.023 199 L CA -0.382 54.521 54.840 0.105 0.000 0.819 199 L CB 1.283 43.384 42.059 0.069 0.000 1.212 199 L HN 0.698 nan 8.230 nan 0.000 0.420 200 E N 3.864 124.160 120.200 0.160 0.000 2.171 200 E HA 0.316 4.662 4.350 -0.006 0.000 0.271 200 E C -0.989 175.684 176.600 0.120 0.000 0.916 200 E CA -0.865 55.621 56.400 0.144 0.000 0.774 200 E CB 1.965 31.739 29.700 0.123 0.000 1.128 200 E HN 0.424 nan 8.360 nan 0.000 0.403 201 R N 3.686 124.246 120.500 0.099 0.000 2.343 201 R HA 0.064 4.401 4.340 -0.006 0.000 0.326 201 R C 0.270 176.581 176.300 0.019 0.000 1.055 201 R CA 0.142 56.270 56.100 0.047 0.000 0.961 201 R CB 0.099 30.422 30.300 0.037 0.000 0.978 201 R HN 0.563 nan 8.270 nan 0.000 0.443 202 I N 2.716 123.288 120.570 0.004 0.000 3.226 202 I HA 0.179 4.345 4.170 -0.006 0.000 0.277 202 I C 0.354 176.464 176.117 -0.012 0.000 1.243 202 I CA 0.842 62.139 61.300 -0.004 0.000 1.459 202 I CB -0.859 37.139 38.000 -0.002 0.000 1.093 202 I HN 0.627 nan 8.210 nan 0.000 0.453 203 K N 0.616 120.999 120.400 -0.029 0.000 2.598 203 K HA 0.330 4.646 4.320 -0.006 0.000 0.271 203 K C -1.245 175.328 176.600 -0.045 0.000 0.947 203 K CA -0.430 55.853 56.287 -0.008 0.000 0.854 203 K CB 2.928 35.457 32.500 0.048 0.000 1.401 203 K HN 0.092 nan 8.250 nan 0.000 0.415 204 E N 0.481 120.679 120.200 -0.004 0.000 2.437 204 E HA 0.838 5.184 4.350 -0.006 0.000 0.280 204 E C -1.714 174.920 176.600 0.056 0.000 1.044 204 E CA -1.236 55.158 56.400 -0.011 0.000 0.826 204 E CB 1.825 31.448 29.700 -0.127 0.000 1.358 204 E HN 0.579 nan 8.360 nan 0.000 0.459 205 A N 0.744 123.607 122.820 0.072 0.000 2.610 205 A HA 0.630 4.947 4.320 -0.006 0.000 0.291 205 A C -1.236 176.352 177.584 0.006 0.000 1.086 205 A CA -0.334 51.723 52.037 0.032 0.000 0.677 205 A CB 0.875 19.880 19.000 0.010 0.000 1.278 205 A HN 0.709 nan 8.150 nan 0.000 0.414 206 D N 0.971 121.360 120.400 -0.018 0.000 2.708 206 D HA -0.120 4.516 4.640 -0.006 0.000 0.236 206 D C -0.219 176.061 176.300 -0.033 0.000 1.146 206 D CA 1.777 55.764 54.000 -0.021 0.000 0.662 206 D CB -0.757 40.038 40.800 -0.008 0.000 1.059 206 D HN 0.735 nan 8.370 nan 0.000 0.428 207 K N -0.710 119.662 120.400 -0.047 0.000 3.125 207 K HA -0.243 4.074 4.320 -0.006 0.000 0.268 207 K C 0.517 177.062 176.600 -0.090 0.000 1.078 207 K CA 1.256 57.505 56.287 -0.063 0.000 0.775 207 K CB -1.773 30.694 32.500 -0.055 0.000 1.253 207 K HN 0.752 nan 8.250 nan 0.000 0.486 208 E N -2.719 117.411 120.200 -0.116 0.000 3.628 208 E HA -0.251 4.096 4.350 -0.006 0.000 0.309 208 E C 0.647 177.125 176.600 -0.204 0.000 0.839 208 E CA 1.415 57.690 56.400 -0.209 0.000 1.123 208 E CB -1.604 28.001 29.700 -0.158 0.000 1.568 208 E HN 0.714 nan 8.360 nan 0.000 0.440 209 T N -2.269 112.229 114.554 -0.093 0.000 3.129 209 T HA 0.091 4.438 4.350 -0.006 0.000 0.251 209 T C 0.042 174.752 174.700 0.016 0.000 1.117 209 T CA 0.280 62.364 62.100 -0.027 0.000 1.034 209 T CB -0.004 68.874 68.868 0.016 0.000 0.968 209 T HN 0.327 nan 8.240 nan 0.000 0.526 210 Y N 0.502 120.690 120.300 -0.188 0.000 2.361 210 Y HA 0.580 5.127 4.550 -0.005 0.000 0.328 210 Y C -1.756 173.970 175.900 -0.290 0.000 1.044 210 Y CA -1.225 56.758 58.100 -0.195 0.000 1.085 210 Y CB 1.830 40.216 38.460 -0.124 0.000 1.194 210 Y HN -0.047 nan 8.280 nan 0.000 0.438 211 V N 5.702 125.022 119.914 -0.989 0.000 2.841 211 V HA 0.409 4.526 4.120 -0.006 0.000 0.310 211 V C -1.112 174.493 176.094 -0.814 0.000 1.090 211 V CA -0.939 60.868 62.300 -0.822 0.000 0.930 211 V CB 2.075 33.297 31.823 -1.002 0.000 1.014 211 V HN 0.755 nan 8.190 nan 0.000 0.425 212 E N 2.954 122.871 120.200 -0.472 0.000 2.191 212 E HA 0.519 4.866 4.350 -0.006 0.000 0.263 212 E C -1.072 175.438 176.600 -0.151 0.000 0.881 212 E CA -0.480 55.745 56.400 -0.291 0.000 0.757 212 E CB 1.575 31.194 29.700 -0.135 0.000 1.147 212 E HN 0.694 nan 8.360 nan 0.000 0.414 213 Q N 2.166 121.895 119.800 -0.118 0.000 2.306 213 Q HA 0.350 4.687 4.340 -0.006 0.000 0.265 213 Q C -1.302 174.728 176.000 0.049 0.000 1.022 213 Q CA -0.926 54.865 55.803 -0.020 0.000 0.853 213 Q CB 2.153 30.877 28.738 -0.024 0.000 1.327 213 Q HN 0.540 nan 8.270 nan 0.000 0.449 214 H N 0.500 119.560 119.070 -0.016 0.000 2.717 214 H HA 0.408 4.960 4.556 -0.005 0.000 0.366 214 H C -1.651 173.680 175.328 0.005 0.000 1.132 214 H CA -0.445 55.594 56.048 -0.015 0.000 1.180 214 H CB 1.654 31.411 29.762 -0.008 0.000 1.678 214 H HN 0.510 nan 8.280 nan 0.000 0.537 215 E N 4.289 124.147 120.200 -0.570 0.000 2.278 215 E HA 0.373 4.720 4.350 -0.006 0.000 0.272 215 E C -1.712 174.665 176.600 -0.372 0.000 0.890 215 E CA -0.889 55.333 56.400 -0.296 0.000 0.770 215 E CB 2.465 32.072 29.700 -0.154 0.000 1.212 215 E HN 0.400 nan 8.360 nan 0.000 0.415 216 V N 2.932 122.771 119.914 -0.125 0.000 2.459 216 V HA 0.881 4.997 4.120 -0.006 0.000 0.295 216 V C -1.207 174.881 176.094 -0.011 0.000 1.029 216 V CA -0.143 62.138 62.300 -0.032 0.000 0.874 216 V CB 1.261 33.129 31.823 0.075 0.000 0.985 216 V HN 0.718 nan 8.190 nan 0.000 0.438 217 A N 6.155 128.974 122.820 -0.001 0.000 2.402 217 A HA 0.796 5.113 4.320 -0.006 0.000 0.291 217 A C -1.356 176.223 177.584 -0.008 0.000 1.051 217 A CA -0.455 51.575 52.037 -0.012 0.000 0.716 217 A CB 1.766 20.749 19.000 -0.029 0.000 1.223 217 A HN 0.967 nan 8.150 nan 0.000 0.425 218 V N 1.822 121.725 119.914 -0.019 0.000 2.555 218 V HA 0.762 4.879 4.120 -0.006 0.000 0.302 218 V C 0.631 176.686 176.094 -0.065 0.000 1.038 218 V CA -0.277 62.005 62.300 -0.030 0.000 0.887 218 V CB 1.611 33.434 31.823 -0.001 0.000 0.991 218 V HN 1.258 nan 8.190 nan 0.000 0.434 219 A N 5.405 128.140 122.820 -0.143 0.000 2.279 219 A HA 1.017 5.334 4.320 -0.006 0.000 0.303 219 A C -0.040 177.493 177.584 -0.085 0.000 1.108 219 A CA -0.575 51.367 52.037 -0.159 0.000 0.830 219 A CB 0.944 19.629 19.000 -0.525 0.000 1.106 219 A HN 1.063 nan 8.150 nan 0.000 0.493 220 R N -0.023 120.474 120.500 -0.005 0.000 2.687 220 R HA 0.474 4.811 4.340 -0.006 0.000 0.265 220 R C -1.715 174.623 176.300 0.065 0.000 1.048 220 R CA -0.780 55.325 56.100 0.008 0.000 0.884 220 R CB 0.454 30.799 30.300 0.076 0.000 1.258 220 R HN 0.585 nan 8.270 nan 0.000 0.469 221 Y N 0.219 120.631 120.300 0.187 0.000 2.421 221 Y HA 0.399 4.945 4.550 -0.007 0.000 0.366 221 Y C 0.641 176.681 175.900 0.234 0.000 1.360 221 Y CA -0.539 57.709 58.100 0.247 0.000 1.663 221 Y CB 0.738 39.281 38.460 0.138 0.000 1.677 221 Y HN 0.533 nan 8.280 nan 0.000 0.584 222 C N 2.166 121.705 119.300 0.399 0.000 2.347 222 C HA 0.169 4.626 4.460 -0.006 0.000 0.353 222 C C 0.655 175.714 174.990 0.114 0.000 1.273 222 C CA -0.797 58.315 59.018 0.156 0.000 1.861 222 C CB -1.020 26.776 27.740 0.094 0.000 2.420 222 C HN 0.734 nan 8.230 nan 0.000 0.542 223 D N 3.783 124.221 120.400 0.063 0.000 2.348 223 D HA 0.052 4.689 4.640 -0.006 0.000 0.211 223 D C 0.714 177.029 176.300 0.026 0.000 0.998 223 D CA 0.452 54.482 54.000 0.051 0.000 0.873 223 D CB -0.056 40.768 40.800 0.040 0.000 0.925 223 D HN 0.576 nan 8.370 nan 0.000 0.524 224 L N 1.951 123.181 121.223 0.011 0.000 2.483 224 L HA 0.158 4.495 4.340 -0.006 0.000 0.276 224 L C -1.353 175.522 176.870 0.008 0.000 1.213 224 L CA -1.382 53.459 54.840 0.002 0.000 0.843 224 L CB -0.554 41.497 42.059 -0.013 0.000 1.107 224 L HN -0.168 nan 8.230 nan 0.000 0.487 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.003 0.000 0.800 225 P CB 0.000 31.701 31.700 0.001 0.000 0.726