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 1we0_1_G DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.234 63.200 0.057 0.000 0.593 2 L N 1.015 122.274 121.223 0.061 0.000 2.622 2 L HA 0.239 4.579 4.340 -0.000 0.000 0.233 2 L C 0.942 177.848 176.870 0.060 0.000 1.156 2 L CA 0.182 55.041 54.840 0.031 0.000 0.866 2 L CB -0.651 41.411 42.059 0.004 0.000 0.980 2 L HN 0.688 nan 8.230 nan 0.000 0.448 3 I N 1.076 121.700 120.570 0.089 0.000 2.668 3 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 3 I C 1.322 177.475 176.117 0.060 0.000 1.168 3 I CA 1.000 62.358 61.300 0.097 0.000 1.424 3 I CB 0.419 38.473 38.000 0.091 0.000 1.377 3 I HN 0.317 nan 8.210 nan 0.000 0.560 4 G N 3.320 112.156 108.800 0.060 0.000 2.176 4 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 4 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 4 G C 0.450 175.353 174.900 0.005 0.000 0.979 4 G CA 0.455 45.576 45.100 0.034 0.000 0.641 4 G HN 1.059 nan 8.290 nan 0.000 0.530 5 T N -1.911 112.638 114.554 -0.009 0.000 2.847 5 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 5 T C 0.022 174.682 174.700 -0.066 0.000 0.984 5 T CA 0.203 62.276 62.100 -0.045 0.000 0.988 5 T CB 2.329 71.156 68.868 -0.069 0.000 1.040 5 T HN 0.374 nan 8.240 nan 0.000 0.528 6 E N 0.624 120.772 120.200 -0.086 0.000 2.191 6 E HA 0.426 4.776 4.350 -0.000 0.000 0.278 6 E C -0.587 175.927 176.600 -0.144 0.000 0.972 6 E CA -0.919 55.423 56.400 -0.096 0.000 0.804 6 E CB 1.458 31.110 29.700 -0.080 0.000 1.110 6 E HN 0.556 nan 8.360 nan 0.000 0.394 7 V N 4.672 124.499 119.914 -0.145 0.000 2.584 7 V HA -0.125 3.995 4.120 -0.000 0.000 0.303 7 V C 0.597 176.611 176.094 -0.132 0.000 1.035 7 V CA 0.656 62.843 62.300 -0.188 0.000 1.172 7 V CB 0.525 32.319 31.823 -0.048 0.000 0.896 7 V HN 0.739 nan 8.190 nan 0.000 0.486 8 Q N 5.682 125.388 119.800 -0.158 0.000 2.312 8 Q HA 0.272 4.612 4.340 -0.000 0.000 0.236 8 Q C -2.292 173.725 176.000 0.029 0.000 0.965 8 Q CA -1.710 54.048 55.803 -0.074 0.000 0.894 8 Q CB 0.575 29.256 28.738 -0.094 0.000 1.225 8 Q HN 0.502 nan 8.270 nan 0.000 0.478 9 P HA -0.026 nan 4.420 nan 0.000 0.264 9 P C -1.227 176.120 177.300 0.079 0.000 1.193 9 P CA 0.511 63.582 63.100 -0.048 0.000 0.763 9 P CB 0.180 31.845 31.700 -0.058 0.000 0.810 10 F N 0.454 120.383 119.950 -0.035 0.000 2.693 10 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 10 F C -1.334 174.451 175.800 -0.025 0.000 1.129 10 F CA -1.442 56.544 58.000 -0.023 0.000 0.948 10 F CB 1.748 40.747 39.000 -0.002 0.000 1.315 10 F HN 0.102 nan 8.300 nan 0.000 0.447 11 R N 2.195 122.848 120.500 0.255 0.000 2.515 11 R HA 0.881 5.221 4.340 -0.000 0.000 0.291 11 R C -1.907 174.493 176.300 0.168 0.000 1.046 11 R CA -0.505 55.672 56.100 0.129 0.000 0.914 11 R CB 1.698 32.010 30.300 0.021 0.000 1.191 11 R HN 1.353 nan 8.270 nan 0.000 0.435 12 A N 2.897 125.813 122.820 0.160 0.000 2.594 12 A HA 0.510 4.830 4.320 -0.000 0.000 0.291 12 A C -1.496 176.031 177.584 -0.094 0.000 1.105 12 A CA -0.836 51.215 52.037 0.023 0.000 0.694 12 A CB 1.991 21.006 19.000 0.025 0.000 1.291 12 A HN 0.530 nan 8.150 nan 0.000 0.410 13 Q N 0.174 119.810 119.800 -0.273 0.000 2.288 13 Q HA 0.646 4.986 4.340 -0.000 0.000 0.254 13 Q C -0.096 175.645 176.000 -0.431 0.000 0.932 13 Q CA 0.248 55.752 55.803 -0.498 0.000 0.902 13 Q CB 1.561 29.619 28.738 -1.132 0.000 1.203 13 Q HN 1.021 nan 8.270 nan 0.000 0.415 14 A N 2.267 124.815 122.820 -0.453 0.000 2.479 14 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 14 A C -1.636 175.748 177.584 -0.334 0.000 1.121 14 A CA -0.619 51.152 52.037 -0.442 0.000 0.743 14 A CB 1.441 20.104 19.000 -0.563 0.000 1.323 14 A HN 0.580 nan 8.150 nan 0.000 0.415 15 F N 0.300 120.103 119.950 -0.246 0.000 2.565 15 F HA 0.726 5.253 4.527 -0.000 0.000 0.313 15 F C -0.611 175.156 175.800 -0.056 0.000 1.091 15 F CA -0.354 57.666 58.000 0.034 0.000 0.915 15 F CB 1.981 41.183 39.000 0.336 0.000 1.208 15 F HN 0.714 nan 8.300 nan 0.000 0.453 16 Q N 4.110 123.137 119.800 -1.287 0.000 2.268 16 Q HA 0.306 4.646 4.340 -0.000 0.000 0.266 16 Q C -1.284 174.059 176.000 -1.095 0.000 1.006 16 Q CA -0.787 54.447 55.803 -0.948 0.000 0.824 16 Q CB 2.063 30.744 28.738 -0.096 0.000 1.306 16 Q HN 0.866 nan 8.270 nan 0.000 0.424 17 S N 2.754 117.910 115.700 -0.906 0.000 2.811 17 S HA 0.315 4.785 4.470 -0.000 0.000 0.325 17 S C 0.801 175.286 174.600 -0.191 0.000 1.224 17 S CA 1.736 59.716 58.200 -0.368 0.000 1.125 17 S CB -0.811 62.338 63.200 -0.084 0.000 0.867 17 S HN 1.043 nan 8.310 nan 0.000 0.512 18 G N 5.424 114.157 108.800 -0.112 0.000 2.261 18 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 18 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 18 G C -0.641 174.227 174.900 -0.053 0.000 2.090 18 G CA -0.306 44.758 45.100 -0.059 0.000 1.588 18 G HN 0.751 nan 8.290 nan 0.000 0.520 19 K N 2.493 122.857 120.400 -0.059 0.000 2.436 19 K HA 0.463 4.783 4.320 -0.000 0.000 0.275 19 K C -0.030 176.597 176.600 0.046 0.000 0.999 19 K CA 0.139 56.426 56.287 0.000 0.000 0.980 19 K CB 0.498 32.991 32.500 -0.013 0.000 0.919 19 K HN 0.400 nan 8.250 nan 0.000 0.484 20 D N 1.214 121.655 120.400 0.069 0.000 2.329 20 D HA 0.112 4.752 4.640 -0.000 0.000 0.246 20 D C 0.013 176.428 176.300 0.193 0.000 1.111 20 D CA -0.363 53.643 54.000 0.010 0.000 0.941 20 D CB 0.428 41.227 40.800 -0.001 0.000 1.169 20 D HN 0.142 nan 8.370 nan 0.000 0.441 21 F N 1.097 121.213 119.950 0.276 0.000 2.406 21 F HA -0.120 4.407 4.527 0.000 0.000 0.388 21 F C 0.634 176.551 175.800 0.196 0.000 0.948 21 F CA 0.568 58.666 58.000 0.163 0.000 1.182 21 F CB -0.796 38.330 39.000 0.209 0.000 0.890 21 F HN 0.132 nan 8.300 nan 0.000 0.570 22 F N -1.022 119.067 119.950 0.232 0.000 2.668 22 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 22 F C -0.662 175.167 175.800 0.048 0.000 1.117 22 F CA -1.544 56.519 58.000 0.105 0.000 0.951 22 F CB 1.112 40.156 39.000 0.073 0.000 1.323 22 F HN 0.445 nan 8.300 nan 0.000 0.451 23 E N 0.966 121.313 120.200 0.245 0.000 2.371 23 E HA 0.673 5.023 4.350 -0.000 0.000 0.257 23 E C -1.540 175.191 176.600 0.218 0.000 1.134 23 E CA -0.678 55.793 56.400 0.119 0.000 0.919 23 E CB 1.633 31.376 29.700 0.071 0.000 1.025 23 E HN 0.611 nan 8.360 nan 0.000 0.438 24 V N 1.828 121.825 119.914 0.138 0.000 2.932 24 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 24 V C -0.300 175.811 176.094 0.028 0.000 1.147 24 V CA -0.535 61.867 62.300 0.170 0.000 0.951 24 V CB 2.110 34.103 31.823 0.284 0.000 1.031 24 V HN 0.975 nan 8.190 nan 0.000 0.426 25 T N -0.883 113.556 114.554 -0.192 0.000 2.831 25 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 25 T C 0.903 175.010 174.700 -0.988 0.000 1.070 25 T CA 0.008 61.727 62.100 -0.636 0.000 1.010 25 T CB 1.810 70.463 68.868 -0.357 0.000 1.264 25 T HN 0.727 nan 8.240 nan 0.000 0.532 26 E N 0.747 120.223 120.200 -1.207 0.000 2.219 26 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 26 E C 1.996 178.386 176.600 -0.351 0.000 0.998 26 E CA 1.798 57.746 56.400 -0.753 0.000 0.818 26 E CB -1.059 28.386 29.700 -0.424 0.000 0.741 26 E HN 0.754 nan 8.360 nan 0.000 0.477 27 A N 2.303 124.945 122.820 -0.297 0.000 1.851 27 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 27 A C 1.814 179.332 177.584 -0.110 0.000 1.195 27 A CA 2.146 54.085 52.037 -0.163 0.000 0.622 27 A CB -0.933 17.988 19.000 -0.131 0.000 0.831 27 A HN 0.285 nan 8.150 nan 0.000 0.444 28 D N 0.018 120.360 120.400 -0.097 0.000 2.220 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 28 D C 1.577 177.879 176.300 0.002 0.000 1.001 28 D CA 1.276 55.280 54.000 0.006 0.000 0.875 28 D CB -0.302 40.547 40.800 0.081 0.000 0.921 28 D HN 0.477 nan 8.370 nan 0.000 0.454 29 L N -0.508 120.668 121.223 -0.079 0.000 2.478 29 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 29 L C 0.542 177.391 176.870 -0.035 0.000 1.140 29 L CA 0.534 55.342 54.840 -0.054 0.000 0.842 29 L CB -0.111 41.937 42.059 -0.018 0.000 0.953 29 L HN -0.063 nan 8.230 nan 0.000 0.452 30 K N -0.364 120.003 120.400 -0.056 0.000 2.130 30 K HA 0.497 4.817 4.320 -0.000 0.000 0.268 30 K C 0.774 177.340 176.600 -0.057 0.000 0.983 30 K CA 0.312 56.556 56.287 -0.073 0.000 0.893 30 K CB 1.609 34.060 32.500 -0.082 0.000 1.066 30 K HN 0.036 nan 8.250 nan 0.000 0.450 31 G N 1.765 110.515 108.800 -0.083 0.000 2.213 31 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 31 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 31 G C -0.329 174.542 174.900 -0.049 0.000 0.992 31 G CA 0.412 45.475 45.100 -0.061 0.000 0.632 31 G HN 0.589 nan 8.290 nan 0.000 0.511 32 K N -1.414 118.954 120.400 -0.053 0.000 2.555 32 K HA 0.530 4.850 4.320 -0.000 0.000 0.279 32 K C -1.278 175.311 176.600 -0.019 0.000 0.986 32 K CA -1.446 54.849 56.287 0.012 0.000 0.880 32 K CB 0.932 33.497 32.500 0.109 0.000 1.474 32 K HN 0.025 nan 8.250 nan 0.000 0.433 33 W N 2.555 123.907 121.300 0.086 0.000 2.546 33 W HA 0.213 4.873 4.660 0.000 0.000 0.323 33 W C -0.081 176.513 176.519 0.125 0.000 1.272 33 W CA 0.222 57.623 57.345 0.094 0.000 1.404 33 W CB 0.857 30.366 29.460 0.081 0.000 1.411 33 W HN 0.529 nan 8.180 nan 0.000 0.480 34 S N 4.364 120.244 115.700 0.300 0.000 2.537 34 S HA 0.747 5.217 4.470 -0.000 0.000 0.301 34 S C -0.823 173.948 174.600 0.285 0.000 1.092 34 S CA -1.036 57.351 58.200 0.311 0.000 1.048 34 S CB 2.176 65.546 63.200 0.283 0.000 1.053 34 S HN 0.487 nan 8.310 nan 0.000 0.501 35 I N 2.168 122.889 120.570 0.252 0.000 2.468 35 I HA 0.627 4.797 4.170 -0.000 0.000 0.284 35 I C -1.164 175.024 176.117 0.117 0.000 1.038 35 I CA -0.998 60.407 61.300 0.176 0.000 1.083 35 I CB 1.347 39.413 38.000 0.110 0.000 1.223 35 I HN 0.642 nan 8.210 nan 0.000 0.443 36 V N 8.308 128.281 119.914 0.099 0.000 2.435 36 V HA 0.702 4.822 4.120 -0.000 0.000 0.290 36 V C -1.047 175.006 176.094 -0.068 0.000 1.030 36 V CA -0.188 62.088 62.300 -0.040 0.000 0.881 36 V CB 1.788 33.463 31.823 -0.247 0.000 0.983 36 V HN 0.624 nan 8.190 nan 0.000 0.445 37 V N 6.677 126.505 119.914 -0.144 0.000 2.487 37 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 37 V C -1.011 175.041 176.094 -0.071 0.000 1.028 37 V CA -0.529 61.746 62.300 -0.041 0.000 0.860 37 V CB 1.415 33.230 31.823 -0.013 0.000 0.991 37 V HN 0.767 nan 8.190 nan 0.000 0.427 38 F N 6.348 126.346 119.950 0.080 0.000 2.399 38 F HA 0.850 5.377 4.527 -0.000 0.000 0.328 38 F C -0.061 175.833 175.800 0.157 0.000 1.084 38 F CA -0.055 57.977 58.000 0.053 0.000 1.053 38 F CB 1.742 40.744 39.000 0.003 0.000 1.209 38 F HN 0.795 nan 8.300 nan 0.000 0.502 39 Y N 0.329 120.767 120.300 0.229 0.000 2.581 39 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 39 Y C -2.784 173.185 175.900 0.115 0.000 1.108 39 Y CA -2.893 55.297 58.100 0.151 0.000 1.033 39 Y CB 0.431 38.974 38.460 0.139 0.000 1.318 39 Y HN 0.237 nan 8.280 nan 0.000 0.459 40 P HA -0.076 nan 4.420 nan 0.000 0.203 40 P C -0.434 176.830 177.300 -0.061 0.000 1.087 40 P CA 3.075 66.194 63.100 0.032 0.000 0.952 40 P CB -0.005 31.744 31.700 0.082 0.000 0.758 41 A N -2.180 120.639 122.820 -0.003 0.000 2.572 41 A HA 0.476 4.796 4.320 -0.000 0.000 0.295 41 A C -1.274 176.189 177.584 -0.202 0.000 1.072 41 A CA -0.579 51.388 52.037 -0.117 0.000 0.691 41 A CB 0.717 19.638 19.000 -0.133 0.000 1.291 41 A HN -0.051 nan 8.150 nan 0.000 0.404 42 D N -0.109 120.027 120.400 -0.439 0.000 2.357 42 D HA 0.487 5.127 4.640 -0.000 0.000 0.242 42 D C 0.271 175.960 176.300 -1.019 0.000 1.153 42 D CA 0.300 53.569 54.000 -1.219 0.000 0.918 42 D CB -0.072 40.087 40.800 -1.069 0.000 1.181 42 D HN 0.458 nan 8.370 nan 0.000 0.435 43 F N -0.879 118.123 119.950 -1.580 0.000 3.093 43 F HA -0.277 4.250 4.527 -0.000 0.000 0.283 43 F C 1.159 176.707 175.800 -0.419 0.000 0.848 43 F CA 0.528 58.101 58.000 -0.712 0.000 1.059 43 F CB -1.997 36.720 39.000 -0.472 0.000 1.191 43 F HN 0.139 nan 8.300 nan 0.000 0.514 44 S N -0.680 114.870 115.700 -0.250 0.000 2.608 44 S HA 0.328 4.798 4.470 -0.000 0.000 0.261 44 S C 1.354 175.944 174.600 -0.017 0.000 1.314 44 S CA -0.392 57.708 58.200 -0.166 0.000 0.992 44 S CB 0.533 63.688 63.200 -0.075 0.000 0.935 44 S HN 0.081 nan 8.310 nan 0.000 0.564 45 F N 1.485 121.464 119.950 0.049 0.000 2.206 45 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 45 F C 1.300 177.145 175.800 0.074 0.000 1.090 45 F CA 0.511 58.547 58.000 0.061 0.000 1.323 45 F CB -1.146 37.879 39.000 0.041 0.000 1.028 45 F HN 0.434 nan 8.300 nan 0.000 0.492 46 V N -0.695 119.377 119.914 0.264 0.000 2.673 46 V HA -0.007 4.113 4.120 -0.000 0.000 0.303 46 V C 0.304 176.506 176.094 0.180 0.000 1.046 46 V CA -2.017 60.393 62.300 0.183 0.000 1.126 46 V CB -0.711 31.200 31.823 0.146 0.000 0.934 46 V HN 0.157 nan 8.190 nan 0.000 0.487 47 C N 7.814 127.202 119.300 0.146 0.000 2.648 47 C HA 0.268 4.728 4.460 -0.000 0.000 0.419 47 C C -0.194 174.870 174.990 0.123 0.000 1.352 47 C CA -0.421 58.679 59.018 0.136 0.000 1.816 47 C CB -0.096 27.698 27.740 0.091 0.000 2.598 47 C HN 0.884 nan 8.230 nan 0.000 0.598 48 P HA -0.035 nan 4.420 nan 0.000 0.274 48 P C 1.121 178.425 177.300 0.006 0.000 1.370 48 P CA 0.733 63.879 63.100 0.077 0.000 0.760 48 P CB -0.298 31.400 31.700 -0.003 0.000 1.308 49 T N 0.703 115.274 114.554 0.029 0.000 2.597 49 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 49 T C 1.625 176.334 174.700 0.015 0.000 1.053 49 T CA 1.712 63.822 62.100 0.017 0.000 1.165 49 T CB -0.447 68.438 68.868 0.029 0.000 0.863 49 T HN 0.384 nan 8.240 nan 0.000 0.427 50 E N 0.445 120.661 120.200 0.027 0.000 2.068 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.207 50 E C 2.289 178.902 176.600 0.023 0.000 1.032 50 E CA 1.106 57.523 56.400 0.028 0.000 0.839 50 E CB -0.305 29.422 29.700 0.044 0.000 0.758 50 E HN 0.199 nan 8.360 nan 0.000 0.457 51 L N 1.187 122.410 121.223 0.000 0.000 1.990 51 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 51 L C 2.566 179.484 176.870 0.078 0.000 1.072 51 L CA 2.224 57.080 54.840 0.026 0.000 0.755 51 L CB -1.334 40.663 42.059 -0.102 0.000 0.889 51 L HN 0.343 nan 8.230 nan 0.000 0.432 52 E N -1.477 118.721 120.200 -0.002 0.000 2.216 52 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 52 E C 1.382 178.009 176.600 0.044 0.000 0.988 52 E CA 0.872 57.274 56.400 0.003 0.000 0.834 52 E CB -0.224 29.444 29.700 -0.054 0.000 0.772 52 E HN 0.384 nan 8.360 nan 0.000 0.479 53 D N 1.322 121.744 120.400 0.037 0.000 2.149 53 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 53 D C 2.141 178.477 176.300 0.060 0.000 0.990 53 D CA 1.142 55.165 54.000 0.038 0.000 0.839 53 D CB -0.031 40.785 40.800 0.027 0.000 0.948 53 D HN 0.141 nan 8.370 nan 0.000 0.460 54 V N 0.883 120.842 119.914 0.074 0.000 2.427 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 54 V C 2.493 178.698 176.094 0.185 0.000 1.051 54 V CA 1.386 63.726 62.300 0.066 0.000 1.048 54 V CB -0.454 31.355 31.823 -0.025 0.000 0.666 54 V HN 0.104 nan 8.190 nan 0.000 0.456 55 Q N 0.838 120.803 119.800 0.275 0.000 2.084 55 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 55 Q C 2.072 178.206 176.000 0.222 0.000 0.978 55 Q CA 1.866 57.843 55.803 0.290 0.000 0.844 55 Q CB -0.324 28.476 28.738 0.103 0.000 0.898 55 Q HN 0.590 nan 8.270 nan 0.000 0.426 56 K N 0.031 120.509 120.400 0.131 0.000 2.009 56 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 56 K C 1.963 178.630 176.600 0.111 0.000 1.049 56 K CA 1.534 57.877 56.287 0.093 0.000 0.929 56 K CB -0.096 32.438 32.500 0.056 0.000 0.714 56 K HN 0.189 nan 8.250 nan 0.000 0.440 57 E N -0.027 120.239 120.200 0.110 0.000 2.401 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 57 E C 1.669 178.375 176.600 0.176 0.000 1.023 57 E CA 0.610 57.072 56.400 0.103 0.000 0.859 57 E CB -0.152 29.588 29.700 0.067 0.000 0.780 57 E HN 0.338 nan 8.360 nan 0.000 0.523 58 Y N 1.797 122.133 120.300 0.060 0.000 2.128 58 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 58 Y C 2.260 178.186 175.900 0.043 0.000 1.154 58 Y CA 0.925 59.068 58.100 0.073 0.000 1.149 58 Y CB -0.865 37.688 38.460 0.154 0.000 0.976 58 Y HN 0.023 nan 8.280 nan 0.000 0.505 59 A N 0.378 123.242 122.820 0.072 0.000 1.859 59 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 59 A C 2.214 179.781 177.584 -0.029 0.000 1.209 59 A CA 2.434 54.437 52.037 -0.057 0.000 0.639 59 A CB -1.033 17.955 19.000 -0.020 0.000 0.835 59 A HN 0.616 nan 8.150 nan 0.000 0.450 60 E N -0.432 119.780 120.200 0.021 0.000 2.077 60 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 60 E C 2.056 178.677 176.600 0.035 0.000 0.989 60 E CA 1.115 57.526 56.400 0.018 0.000 0.800 60 E CB -0.340 29.372 29.700 0.020 0.000 0.746 60 E HN 0.622 nan 8.360 nan 0.000 0.452 61 L N 0.988 122.261 121.223 0.084 0.000 2.081 61 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 61 L C 2.548 179.484 176.870 0.109 0.000 1.080 61 L CA 1.303 56.208 54.840 0.107 0.000 0.754 61 L CB -0.328 41.834 42.059 0.171 0.000 0.893 61 L HN 0.078 nan 8.230 nan 0.000 0.433 62 K N 0.093 120.545 120.400 0.086 0.000 2.097 62 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 62 K C 2.114 178.723 176.600 0.016 0.000 1.049 62 K CA 1.197 57.503 56.287 0.031 0.000 0.933 62 K CB 0.080 32.498 32.500 -0.137 0.000 0.717 62 K HN 0.245 nan 8.250 nan 0.000 0.442 63 K N 0.471 120.871 120.400 0.000 0.000 2.097 63 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 63 K C 1.624 178.232 176.600 0.013 0.000 1.049 63 K CA 1.013 57.299 56.287 -0.001 0.000 0.933 63 K CB -0.033 32.463 32.500 -0.008 0.000 0.717 63 K HN 0.123 nan 8.250 nan 0.000 0.442 64 L N 0.280 121.513 121.223 0.016 0.000 2.650 64 L HA 0.062 4.402 4.340 -0.000 0.000 0.235 64 L C 0.777 177.674 176.870 0.045 0.000 1.149 64 L CA 0.193 55.035 54.840 0.003 0.000 0.887 64 L CB -0.304 41.732 42.059 -0.038 0.000 1.021 64 L HN 0.418 nan 8.230 nan 0.000 0.441 65 G N 0.338 109.187 108.800 0.082 0.000 2.198 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 65 G C -0.081 174.945 174.900 0.210 0.000 1.042 65 G CA 0.088 45.270 45.100 0.138 0.000 0.791 65 G HN 0.139 nan 8.290 nan 0.000 0.502 66 V N -0.272 119.753 119.914 0.186 0.000 2.581 66 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 66 V C 0.188 176.417 176.094 0.224 0.000 1.041 66 V CA -0.691 61.749 62.300 0.234 0.000 0.907 66 V CB 1.961 33.894 31.823 0.183 0.000 0.994 66 V HN 0.456 nan 8.190 nan 0.000 0.442 67 E N 2.847 123.183 120.200 0.225 0.000 2.207 67 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 67 E C -1.501 175.115 176.600 0.027 0.000 0.927 67 E CA -0.442 56.052 56.400 0.156 0.000 0.799 67 E CB 2.102 31.907 29.700 0.175 0.000 1.172 67 E HN 0.346 nan 8.360 nan 0.000 0.404 68 V N 4.281 124.032 119.914 -0.271 0.000 2.495 68 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 68 V C -1.153 174.562 176.094 -0.632 0.000 1.031 68 V CA -0.660 61.359 62.300 -0.469 0.000 0.871 68 V CB 1.052 32.343 31.823 -0.887 0.000 0.988 68 V HN 0.619 nan 8.190 nan 0.000 0.432 69 Y N 2.192 122.341 120.300 -0.251 0.000 2.361 69 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 69 Y C 0.475 176.255 175.900 -0.201 0.000 0.965 69 Y CA -0.562 57.446 58.100 -0.153 0.000 1.091 69 Y CB 2.272 40.657 38.460 -0.124 0.000 1.182 69 Y HN 0.654 nan 8.280 nan 0.000 0.450 70 S N 2.459 118.206 115.700 0.079 0.000 2.525 70 S HA 0.900 5.370 4.470 -0.000 0.000 0.290 70 S C -1.090 173.554 174.600 0.074 0.000 1.152 70 S CA -0.513 57.784 58.200 0.163 0.000 1.072 70 S CB 1.316 64.794 63.200 0.463 0.000 1.027 70 S HN 0.387 nan 8.310 nan 0.000 0.500 71 V N 2.290 122.146 119.914 -0.097 0.000 2.760 71 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 71 V C -0.297 175.590 176.094 -0.346 0.000 1.077 71 V CA -0.468 61.647 62.300 -0.308 0.000 0.910 71 V CB 1.577 32.882 31.823 -0.862 0.000 1.008 71 V HN 1.217 nan 8.190 nan 0.000 0.424 72 S N 0.944 116.506 115.700 -0.229 0.000 2.570 72 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 72 S C 0.401 174.968 174.600 -0.054 0.000 1.149 72 S CA 0.149 58.151 58.200 -0.330 0.000 0.837 72 S CB 1.996 64.780 63.200 -0.693 0.000 1.124 72 S HN 1.214 nan 8.310 nan 0.000 0.465 73 T N -0.692 113.830 114.554 -0.055 0.000 3.361 73 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 73 T C 0.041 174.747 174.700 0.011 0.000 1.131 73 T CA 0.080 62.176 62.100 -0.008 0.000 1.001 73 T CB -0.808 68.051 68.868 -0.015 0.000 1.003 73 T HN 0.571 nan 8.240 nan 0.000 0.558 74 D N 2.910 123.331 120.400 0.034 0.000 2.354 74 D HA 0.230 4.870 4.640 -0.000 0.000 0.247 74 D C 0.709 177.104 176.300 0.158 0.000 1.138 74 D CA 0.070 54.099 54.000 0.048 0.000 0.958 74 D CB 1.488 42.237 40.800 -0.086 0.000 1.144 74 D HN 0.469 nan 8.370 nan 0.000 0.458 75 T N -1.487 113.150 114.554 0.139 0.000 2.899 75 T HA 0.028 4.378 4.350 -0.000 0.000 0.295 75 T C 1.584 176.370 174.700 0.144 0.000 1.033 75 T CA -0.483 61.688 62.100 0.120 0.000 1.084 75 T CB 0.700 69.647 68.868 0.133 0.000 0.979 75 T HN 0.426 nan 8.240 nan 0.000 0.532 76 H N 1.134 120.047 119.070 -0.262 0.000 2.489 76 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 76 H C 1.308 176.482 175.328 -0.257 0.000 1.082 76 H CA 1.040 56.894 56.048 -0.324 0.000 1.295 76 H CB -0.822 28.523 29.762 -0.695 0.000 1.380 76 H HN 0.593 nan 8.280 nan 0.000 0.548 77 F N 1.681 121.197 119.950 -0.723 0.000 2.069 77 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 77 F C 2.989 178.749 175.800 -0.066 0.000 1.113 77 F CA 1.615 59.367 58.000 -0.413 0.000 1.214 77 F CB -1.122 37.680 39.000 -0.330 0.000 0.978 77 F HN 0.216 nan 8.300 nan 0.000 0.474 78 V N -0.574 119.458 119.914 0.197 0.000 2.626 78 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 78 V C 2.334 178.489 176.094 0.101 0.000 1.067 78 V CA 1.959 64.357 62.300 0.162 0.000 1.081 78 V CB -0.664 31.224 31.823 0.108 0.000 0.686 78 V HN 0.416 nan 8.190 nan 0.000 0.468 79 H N 0.469 119.588 119.070 0.082 0.000 2.353 79 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 79 H C 2.326 177.622 175.328 -0.053 0.000 1.090 79 H CA 2.249 58.379 56.048 0.137 0.000 1.327 79 H CB 0.081 29.962 29.762 0.199 0.000 1.383 79 H HN 0.492 nan 8.280 nan 0.000 0.508 80 K N 0.819 121.119 120.400 -0.168 0.000 2.001 80 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 80 K C 2.409 178.918 176.600 -0.150 0.000 1.048 80 K CA 1.026 56.912 56.287 -0.669 0.000 0.932 80 K CB -0.060 32.195 32.500 -0.407 0.000 0.715 80 K HN 0.143 nan 8.250 nan 0.000 0.437 81 A N 1.214 124.071 122.820 0.062 0.000 1.869 81 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 81 A C 1.948 179.686 177.584 0.258 0.000 1.203 81 A CA 1.882 54.039 52.037 0.200 0.000 0.638 81 A CB -1.425 17.766 19.000 0.319 0.000 0.831 81 A HN 0.723 nan 8.150 nan 0.000 0.450 82 W N 0.187 121.384 121.300 -0.171 0.000 2.318 82 W HA -0.239 4.421 4.660 0.000 0.000 0.313 82 W C 2.190 178.585 176.519 -0.206 0.000 1.221 82 W CA 1.970 58.967 57.345 -0.580 0.000 1.266 82 W CB -1.077 27.814 29.460 -0.947 0.000 1.150 82 W HN 0.658 nan 8.180 nan 0.000 0.496 83 H N -0.150 118.840 119.070 -0.133 0.000 2.387 83 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 83 H C 2.002 177.270 175.328 -0.100 0.000 1.099 83 H CA 2.691 58.636 56.048 -0.171 0.000 1.315 83 H CB -0.060 29.677 29.762 -0.041 0.000 1.380 83 H HN 0.337 nan 8.280 nan 0.000 0.513 84 E N -0.421 119.758 120.200 -0.034 0.000 2.030 84 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 84 E C 0.953 177.543 176.600 -0.016 0.000 0.974 84 E CA 0.806 57.186 56.400 -0.033 0.000 0.807 84 E CB 0.035 29.760 29.700 0.042 0.000 0.771 84 E HN 0.441 nan 8.360 nan 0.000 0.451 85 N N 0.821 119.575 118.700 0.091 0.000 2.530 85 N HA 0.028 4.768 4.740 -0.000 0.000 0.216 85 N C -1.064 174.534 175.510 0.146 0.000 1.315 85 N CA 0.167 53.308 53.050 0.152 0.000 0.858 85 N CB 0.566 39.223 38.487 0.285 0.000 1.138 85 N HN -0.105 nan 8.380 nan 0.000 0.473 86 S N -0.692 115.001 115.700 -0.013 0.000 2.590 86 S HA 0.232 4.702 4.470 -0.000 0.000 0.286 86 S C -2.194 172.296 174.600 -0.184 0.000 1.147 86 S CA -1.111 57.045 58.200 -0.073 0.000 0.963 86 S CB 1.187 64.296 63.200 -0.152 0.000 1.124 86 S HN -0.097 nan 8.310 nan 0.000 0.458 87 P HA -0.039 nan 4.420 nan 0.000 0.215 87 P C 1.485 178.675 177.300 -0.184 0.000 1.157 87 P CA 1.722 64.739 63.100 -0.138 0.000 0.863 87 P CB -0.111 31.543 31.700 -0.077 0.000 0.787 88 A N 0.525 123.240 122.820 -0.175 0.000 1.842 88 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 88 A C 2.529 179.931 177.584 -0.303 0.000 1.206 88 A CA 2.534 54.455 52.037 -0.193 0.000 0.630 88 A CB -1.788 17.121 19.000 -0.151 0.000 0.839 88 A HN 0.145 nan 8.150 nan 0.000 0.447 89 V N 0.346 119.961 119.914 -0.498 0.000 2.913 89 V HA -0.038 4.082 4.120 -0.000 0.000 0.260 89 V C 2.159 177.965 176.094 -0.480 0.000 1.098 89 V CA 2.131 64.037 62.300 -0.657 0.000 1.121 89 V CB -0.793 30.182 31.823 -1.413 0.000 0.714 89 V HN 0.598 nan 8.190 nan 0.000 0.487 90 G N -0.230 108.250 108.800 -0.533 0.000 2.509 90 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 90 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 90 G C 1.612 176.267 174.900 -0.407 0.000 1.124 90 G CA 0.973 45.616 45.100 -0.760 0.000 0.776 90 G HN 0.754 nan 8.290 nan 0.000 0.547 91 S N -0.191 115.378 115.700 -0.218 0.000 2.562 91 S HA 0.236 4.706 4.470 -0.000 0.000 0.221 91 S C 0.938 175.506 174.600 -0.052 0.000 0.975 91 S CA -0.439 57.701 58.200 -0.100 0.000 0.918 91 S CB -0.101 63.045 63.200 -0.091 0.000 0.772 91 S HN 0.239 nan 8.310 nan 0.000 0.531 92 I N 2.582 123.113 120.570 -0.064 0.000 2.517 92 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 92 I C 1.076 177.084 176.117 -0.181 0.000 1.106 92 I CA 0.176 61.313 61.300 -0.272 0.000 1.402 92 I CB 0.691 38.405 38.000 -0.477 0.000 1.399 92 I HN 0.332 nan 8.210 nan 0.000 0.535 93 E N 4.885 124.968 120.200 -0.194 0.000 2.389 93 E HA -0.002 4.348 4.350 -0.000 0.000 0.199 93 E C -0.210 176.436 176.600 0.076 0.000 0.978 93 E CA -0.009 56.397 56.400 0.009 0.000 0.912 93 E CB 0.260 30.062 29.700 0.171 0.000 0.907 93 E HN 0.632 nan 8.360 nan 0.000 0.494 94 Y N 0.803 121.125 120.300 0.035 0.000 2.220 94 Y HA 0.216 4.766 4.550 -0.000 0.000 0.347 94 Y C 0.740 176.524 175.900 -0.194 0.000 1.311 94 Y CA -1.419 56.550 58.100 -0.218 0.000 1.593 94 Y CB 0.058 38.036 38.460 -0.803 0.000 1.419 94 Y HN -0.279 nan 8.280 nan 0.000 0.614 95 I N 2.014 122.598 120.570 0.024 0.000 2.634 95 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 95 I C -0.178 175.987 176.117 0.079 0.000 1.124 95 I CA -0.189 61.099 61.300 -0.020 0.000 1.417 95 I CB 0.037 37.953 38.000 -0.140 0.000 1.396 95 I HN 0.669 nan 8.210 nan 0.000 0.571 96 M N 7.010 126.630 119.600 0.035 0.000 2.018 96 M HA 0.475 4.955 4.480 -0.000 0.000 0.311 96 M C -0.424 175.763 176.300 -0.189 0.000 0.928 96 M CA -0.327 55.008 55.300 0.058 0.000 0.911 96 M CB 1.485 34.243 32.600 0.265 0.000 1.447 96 M HN 0.361 nan 8.290 nan 0.000 0.407 97 I N 1.556 122.019 120.570 -0.178 0.000 2.532 97 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 97 I C 0.894 176.773 176.117 -0.397 0.000 1.014 97 I CA -0.425 60.733 61.300 -0.237 0.000 1.340 97 I CB 1.310 39.232 38.000 -0.129 0.000 1.422 97 I HN 0.669 nan 8.210 nan 0.000 0.528 98 G N 2.300 110.920 108.800 -0.299 0.000 2.416 98 G HA2 0.369 4.329 3.960 -0.000 0.000 0.324 98 G HA3 0.369 4.329 3.960 -0.000 0.000 0.324 98 G C -0.966 173.882 174.900 -0.086 0.000 1.194 98 G CA -0.141 44.865 45.100 -0.156 0.000 0.922 98 G HN 0.640 nan 8.290 nan 0.000 0.467 99 D N 2.483 122.868 120.400 -0.025 0.000 2.943 99 D HA 0.277 4.917 4.640 -0.000 0.000 0.347 99 D C -1.041 175.259 176.300 0.000 0.000 1.305 99 D CA -1.811 52.175 54.000 -0.024 0.000 0.870 99 D CB 1.237 42.031 40.800 -0.010 0.000 1.081 99 D HN 0.180 nan 8.370 nan 0.000 0.492 100 P HA -0.127 nan 4.420 nan 0.000 0.223 100 P C 1.183 178.488 177.300 0.009 0.000 1.151 100 P CA 0.701 63.810 63.100 0.015 0.000 0.787 100 P CB 0.185 31.903 31.700 0.030 0.000 0.788 101 S N -0.982 114.720 115.700 0.003 0.000 2.489 101 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 101 S C 1.373 175.975 174.600 0.003 0.000 0.995 101 S CA 0.390 58.593 58.200 0.005 0.000 0.934 101 S CB -0.854 62.350 63.200 0.006 0.000 0.771 101 S HN 0.159 nan 8.310 nan 0.000 0.522 102 Q N -0.478 119.323 119.800 0.002 0.000 2.324 102 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 102 Q C 1.435 177.436 176.000 0.001 0.000 0.645 102 Q CA 1.407 57.211 55.803 0.001 0.000 1.377 102 Q CB -2.832 25.903 28.738 -0.005 0.000 1.486 102 Q HN 0.899 nan 8.270 nan 0.000 0.796 103 T N -0.732 113.824 114.554 0.005 0.000 2.720 103 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 103 T C 1.463 176.169 174.700 0.011 0.000 1.037 103 T CA 1.373 63.478 62.100 0.010 0.000 1.144 103 T CB -0.303 68.581 68.868 0.026 0.000 0.864 103 T HN 0.554 nan 8.240 nan 0.000 0.444 104 I N 0.307 120.874 120.570 -0.005 0.000 2.617 104 I HA -0.035 4.135 4.170 -0.000 0.000 0.256 104 I C 2.110 178.320 176.117 0.154 0.000 1.167 104 I CA 0.899 62.197 61.300 -0.004 0.000 1.469 104 I CB -0.144 37.663 38.000 -0.321 0.000 1.098 104 I HN 0.195 nan 8.210 nan 0.000 0.436 105 S N 1.059 116.816 115.700 0.094 0.000 2.387 105 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 105 S C 2.012 176.545 174.600 -0.113 0.000 1.026 105 S CA 1.180 59.343 58.200 -0.061 0.000 0.972 105 S CB -0.313 62.871 63.200 -0.027 0.000 0.814 105 S HN 0.496 nan 8.310 nan 0.000 0.477 106 R N 1.242 121.716 120.500 -0.044 0.000 2.092 106 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 106 R C 2.212 178.479 176.300 -0.054 0.000 1.119 106 R CA 1.219 57.291 56.100 -0.048 0.000 0.970 106 R CB -0.149 30.133 30.300 -0.030 0.000 0.864 106 R HN 0.436 nan 8.270 nan 0.000 0.440 107 Q N -0.933 118.840 119.800 -0.045 0.000 2.224 107 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 107 Q C 1.072 176.928 176.000 -0.240 0.000 0.970 107 Q CA 1.089 56.819 55.803 -0.122 0.000 0.865 107 Q CB 0.126 28.789 28.738 -0.125 0.000 0.922 107 Q HN 0.337 nan 8.270 nan 0.000 0.445 108 F N 0.750 120.551 119.950 -0.248 0.000 2.732 108 F HA 0.038 4.565 4.527 -0.000 0.000 0.303 108 F C 0.064 175.728 175.800 -0.226 0.000 1.110 108 F CA -0.013 57.764 58.000 -0.372 0.000 1.355 108 F CB 0.266 38.897 39.000 -0.615 0.000 1.081 108 F HN -0.009 nan 8.300 nan 0.000 0.565 109 D N 0.467 120.839 120.400 -0.046 0.000 2.803 109 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 109 D C 0.282 176.576 176.300 -0.011 0.000 1.182 109 D CA 0.536 54.520 54.000 -0.026 0.000 0.726 109 D CB -0.851 39.947 40.800 -0.004 0.000 0.987 109 D HN 0.173 nan 8.370 nan 0.000 0.412 110 V N 1.594 121.446 119.914 -0.102 0.000 3.415 110 V HA 0.271 4.391 4.120 -0.000 0.000 0.315 110 V C -0.056 175.938 176.094 -0.167 0.000 1.516 110 V CA -0.271 61.940 62.300 -0.147 0.000 1.122 110 V CB 0.373 32.019 31.823 -0.295 0.000 0.988 110 V HN 0.402 nan 8.190 nan 0.000 0.474 111 L N 1.802 122.950 121.223 -0.124 0.000 2.276 111 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 111 L C 0.196 177.036 176.870 -0.050 0.000 1.061 111 L CA 0.447 55.236 54.840 -0.085 0.000 0.807 111 L CB 1.060 43.079 42.059 -0.067 0.000 1.177 111 L HN 0.336 nan 8.230 nan 0.000 0.429 112 N N 3.424 122.101 118.700 -0.038 0.000 2.439 112 N HA 0.025 4.765 4.740 -0.000 0.000 0.243 112 N C 0.628 176.126 175.510 -0.020 0.000 1.088 112 N CA -0.425 52.611 53.050 -0.023 0.000 0.940 112 N CB 0.569 39.047 38.487 -0.015 0.000 1.180 112 N HN 0.707 nan 8.380 nan 0.000 0.505 113 E N 2.697 122.887 120.200 -0.018 0.000 2.113 113 E HA -0.326 4.024 4.350 -0.000 0.000 0.210 113 E C 1.309 177.902 176.600 -0.012 0.000 1.040 113 E CA 1.953 58.344 56.400 -0.015 0.000 0.847 113 E CB -0.027 29.665 29.700 -0.013 0.000 0.755 113 E HN 0.885 nan 8.360 nan 0.000 0.459 114 E N -0.106 120.088 120.200 -0.009 0.000 2.152 114 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 114 E C 1.958 178.553 176.600 -0.008 0.000 0.983 114 E CA 1.615 58.011 56.400 -0.007 0.000 0.818 114 E CB -0.387 29.311 29.700 -0.005 0.000 0.758 114 E HN 0.273 nan 8.360 nan 0.000 0.467 115 T N -2.901 111.648 114.554 -0.009 0.000 3.054 115 T HA 0.260 4.610 4.350 -0.000 0.000 0.259 115 T C 1.667 176.358 174.700 -0.015 0.000 1.092 115 T CA 0.536 62.630 62.100 -0.010 0.000 1.121 115 T CB 0.172 69.035 68.868 -0.008 0.000 0.912 115 T HN 0.449 nan 8.240 nan 0.000 0.489 116 G N 1.319 110.109 108.800 -0.016 0.000 2.143 116 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.248 116 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.248 116 G C -0.136 174.750 174.900 -0.023 0.000 0.991 116 G CA 0.414 45.504 45.100 -0.018 0.000 0.689 116 G HN 0.678 nan 8.290 nan 0.000 0.522 117 L N -0.836 120.372 121.223 -0.025 0.000 2.301 117 L HA 0.896 5.236 4.340 -0.000 0.000 0.264 117 L C 0.726 177.579 176.870 -0.029 0.000 1.016 117 L CA -0.842 53.980 54.840 -0.031 0.000 0.821 117 L CB 1.774 43.816 42.059 -0.029 0.000 1.346 117 L HN 0.239 nan 8.230 nan 0.000 0.429 118 A N -0.000 122.804 122.820 -0.027 0.000 2.264 118 A HA 0.498 4.818 4.320 -0.000 0.000 0.304 118 A C -0.707 176.876 177.584 -0.001 0.000 1.100 118 A CA -0.554 51.467 52.037 -0.027 0.000 0.839 118 A CB 0.447 19.471 19.000 0.040 0.000 1.121 118 A HN 0.721 nan 8.150 nan 0.000 0.496 119 D N 0.003 120.392 120.400 -0.018 0.000 2.340 119 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 119 D C -0.215 176.127 176.300 0.070 0.000 1.080 119 D CA -0.186 53.822 54.000 0.015 0.000 0.971 119 D CB 0.659 41.451 40.800 -0.012 0.000 1.137 119 D HN 0.401 nan 8.370 nan 0.000 0.475 120 R N 0.579 121.123 120.500 0.073 0.000 2.878 120 R HA 0.368 4.708 4.340 -0.000 0.000 0.239 120 R C 0.330 176.658 176.300 0.048 0.000 1.515 120 R CA -0.182 55.978 56.100 0.100 0.000 1.210 120 R CB -0.071 30.279 30.300 0.083 0.000 1.209 120 R HN 0.266 nan 8.270 nan 0.000 0.610 121 G N 0.631 109.474 108.800 0.071 0.000 2.495 121 G HA2 0.418 4.378 3.960 -0.000 0.000 0.318 121 G HA3 0.418 4.378 3.960 -0.000 0.000 0.318 121 G C -0.768 174.078 174.900 -0.090 0.000 1.257 121 G CA -0.283 44.762 45.100 -0.093 0.000 0.962 121 G HN 0.179 nan 8.290 nan 0.000 0.483 122 T N 1.304 115.665 114.554 -0.322 0.000 2.841 122 T HA 0.588 4.937 4.350 -0.000 0.000 0.285 122 T C -1.145 173.325 174.700 -0.384 0.000 0.991 122 T CA -0.090 61.890 62.100 -0.199 0.000 0.966 122 T CB 0.832 69.650 68.868 -0.085 0.000 0.962 122 T HN 0.296 nan 8.240 nan 0.000 0.438 123 F N 1.913 121.918 119.950 0.092 0.000 2.546 123 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 123 F C 0.089 175.970 175.800 0.135 0.000 1.076 123 F CA -1.290 56.795 58.000 0.142 0.000 0.928 123 F CB 1.357 40.497 39.000 0.234 0.000 1.189 123 F HN 0.305 nan 8.300 nan 0.000 0.465 124 I N 3.958 124.742 120.570 0.357 0.000 2.406 124 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 124 I C -0.831 175.488 176.117 0.336 0.000 0.999 124 I CA -0.471 61.016 61.300 0.312 0.000 1.124 124 I CB 1.549 39.712 38.000 0.272 0.000 1.289 124 I HN 0.410 nan 8.210 nan 0.000 0.441 125 I N 5.490 126.241 120.570 0.302 0.000 2.406 125 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 125 I C -0.360 175.750 176.117 -0.011 0.000 0.999 125 I CA -0.895 60.508 61.300 0.172 0.000 1.124 125 I CB 1.661 39.747 38.000 0.143 0.000 1.289 125 I HN 0.557 nan 8.210 nan 0.000 0.441 126 D N 6.853 127.090 120.400 -0.272 0.000 2.360 126 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 126 D C -2.176 173.681 176.300 -0.738 0.000 1.184 126 D CA -2.069 51.311 54.000 -1.033 0.000 0.930 126 D CB 0.548 40.883 40.800 -0.774 0.000 1.161 126 D HN 0.178 nan 8.370 nan 0.000 0.447 127 P HA -0.104 nan 4.420 nan 0.000 0.227 127 P C 0.340 177.473 177.300 -0.278 0.000 1.145 127 P CA 1.023 63.834 63.100 -0.482 0.000 0.769 127 P CB 0.172 31.608 31.700 -0.440 0.000 0.769 128 D N -2.219 118.018 120.400 -0.271 0.000 2.349 128 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 128 D C 1.409 177.631 176.300 -0.130 0.000 1.063 128 D CA 0.682 54.584 54.000 -0.164 0.000 0.847 128 D CB 0.089 40.807 40.800 -0.137 0.000 0.933 128 D HN 0.099 nan 8.370 nan 0.000 0.513 129 G N 0.978 109.695 108.800 -0.138 0.000 2.132 129 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 129 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 129 G C 0.205 175.063 174.900 -0.069 0.000 1.000 129 G CA 0.162 45.210 45.100 -0.087 0.000 0.693 129 G HN 0.222 nan 8.290 nan 0.000 0.515 130 V N 1.220 121.089 119.914 -0.074 0.000 2.483 130 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 130 V C 1.002 177.109 176.094 0.020 0.000 1.035 130 V CA -1.037 61.240 62.300 -0.038 0.000 0.896 130 V CB 1.839 33.638 31.823 -0.040 0.000 0.986 130 V HN 0.304 nan 8.190 nan 0.000 0.447 131 I N 4.200 124.802 120.570 0.054 0.000 2.452 131 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 131 I C 0.965 177.180 176.117 0.162 0.000 1.079 131 I CA 0.085 61.475 61.300 0.151 0.000 1.387 131 I CB 0.808 38.911 38.000 0.172 0.000 1.404 131 I HN 0.667 nan 8.210 nan 0.000 0.522 132 Q N 5.141 125.066 119.800 0.209 0.000 2.350 132 Q HA 0.391 4.731 4.340 -0.000 0.000 0.225 132 Q C 0.087 176.203 176.000 0.193 0.000 0.878 132 Q CA 0.146 56.070 55.803 0.202 0.000 0.935 132 Q CB 1.292 30.191 28.738 0.268 0.000 1.099 132 Q HN 0.774 nan 8.270 nan 0.000 0.527 133 A N 0.675 123.626 122.820 0.218 0.000 2.547 133 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 133 A C -1.249 176.437 177.584 0.169 0.000 1.056 133 A CA -0.556 51.580 52.037 0.164 0.000 0.688 133 A CB 1.255 20.334 19.000 0.133 0.000 1.282 133 A HN 0.118 nan 8.150 nan 0.000 0.400 134 I N 0.986 121.603 120.570 0.079 0.000 2.569 134 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 134 I C -0.540 175.504 176.117 -0.122 0.000 1.088 134 I CA -0.241 61.023 61.300 -0.059 0.000 1.047 134 I CB 2.354 40.394 38.000 0.066 0.000 1.237 134 I HN 0.817 nan 8.210 nan 0.000 0.421 135 E N 7.378 127.429 120.200 -0.248 0.000 2.281 135 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 135 E C -1.712 174.777 176.600 -0.185 0.000 0.893 135 E CA -0.459 55.849 56.400 -0.153 0.000 0.798 135 E CB 1.835 31.478 29.700 -0.096 0.000 1.245 135 E HN 0.532 nan 8.360 nan 0.000 0.410 136 I N 4.026 124.527 120.570 -0.115 0.000 2.468 136 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 136 I C -0.571 175.525 176.117 -0.035 0.000 1.039 136 I CA -1.008 60.241 61.300 -0.084 0.000 1.074 136 I CB 1.486 39.443 38.000 -0.073 0.000 1.228 136 I HN 0.354 nan 8.210 nan 0.000 0.436 137 N N 3.761 122.451 118.700 -0.016 0.000 2.404 137 N HA 0.701 5.441 4.740 -0.000 0.000 0.297 137 N C -0.315 175.203 175.510 0.013 0.000 1.163 137 N CA -0.550 52.501 53.050 0.001 0.000 0.864 137 N CB 2.189 40.680 38.487 0.007 0.000 1.247 137 N HN 0.642 nan 8.380 nan 0.000 0.510 138 A N -0.119 122.711 122.820 0.016 0.000 2.287 138 A HA 0.216 4.536 4.320 -0.000 0.000 0.273 138 A C -0.138 177.465 177.584 0.032 0.000 1.091 138 A CA -0.439 51.611 52.037 0.022 0.000 0.817 138 A CB 0.106 19.117 19.000 0.018 0.000 1.069 138 A HN 0.560 nan 8.150 nan 0.000 0.492 139 D N 0.043 120.465 120.400 0.038 0.000 2.472 139 D HA 0.366 5.006 4.640 -0.000 0.000 0.248 139 D C 1.179 177.505 176.300 0.042 0.000 1.174 139 D CA 2.188 56.217 54.000 0.048 0.000 0.883 139 D CB 0.881 41.713 40.800 0.053 0.000 1.149 139 D HN 0.922 nan 8.370 nan 0.000 0.488 140 G N 2.834 111.662 108.800 0.045 0.000 2.905 140 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.199 140 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.199 140 G C 0.251 175.170 174.900 0.032 0.000 1.370 140 G CA -0.508 44.614 45.100 0.038 0.000 0.966 140 G HN 0.477 nan 8.290 nan 0.000 0.522 141 I N 3.655 124.242 120.570 0.028 0.000 2.517 141 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 141 I C 1.315 177.447 176.117 0.026 0.000 1.106 141 I CA 0.654 61.967 61.300 0.022 0.000 1.402 141 I CB 0.938 38.948 38.000 0.017 0.000 1.399 141 I HN 0.401 nan 8.210 nan 0.000 0.535 142 G N 5.862 114.676 108.800 0.024 0.000 2.476 142 G HA2 0.500 4.460 3.960 -0.000 0.000 0.286 142 G HA3 0.500 4.460 3.960 -0.000 0.000 0.286 142 G C -0.222 174.690 174.900 0.019 0.000 1.177 142 G CA -0.839 44.277 45.100 0.026 0.000 0.870 142 G HN 0.554 nan 8.290 nan 0.000 0.528 143 R N 0.998 121.510 120.500 0.020 0.000 2.229 143 R HA 0.158 4.498 4.340 -0.000 0.000 0.328 143 R C -0.816 175.490 176.300 0.010 0.000 1.009 143 R CA -0.654 55.453 56.100 0.011 0.000 0.864 143 R CB 1.423 31.729 30.300 0.010 0.000 1.085 143 R HN 0.475 nan 8.270 nan 0.000 0.453 144 D N 2.795 123.199 120.400 0.006 0.000 2.352 144 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 144 D C 0.793 177.095 176.300 0.004 0.000 1.224 144 D CA 0.003 54.006 54.000 0.006 0.000 0.879 144 D CB 1.341 42.143 40.800 0.005 0.000 1.057 144 D HN 0.643 nan 8.370 nan 0.000 0.491 145 A N 3.229 126.053 122.820 0.007 0.000 2.070 145 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 145 A C 2.203 179.791 177.584 0.006 0.000 1.159 145 A CA 1.693 53.733 52.037 0.005 0.000 0.656 145 A CB -0.320 18.687 19.000 0.010 0.000 0.800 145 A HN 0.623 nan 8.150 nan 0.000 0.453 146 S N 0.366 116.070 115.700 0.007 0.000 2.368 146 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 146 S C 1.938 176.539 174.600 0.001 0.000 1.029 146 S CA 2.014 60.218 58.200 0.006 0.000 0.988 146 S CB -1.562 61.641 63.200 0.005 0.000 0.838 146 S HN 0.837 nan 8.310 nan 0.000 0.462 147 T N -0.249 114.305 114.554 -0.000 0.000 3.139 147 T HA 0.086 4.436 4.350 -0.000 0.000 0.267 147 T C 1.445 176.142 174.700 -0.004 0.000 1.164 147 T CA 0.614 62.712 62.100 -0.003 0.000 1.075 147 T CB -0.558 68.309 68.868 -0.002 0.000 0.904 147 T HN 0.200 nan 8.240 nan 0.000 0.540 148 L N 1.897 123.119 121.223 -0.003 0.000 2.007 148 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 148 L C 2.521 179.385 176.870 -0.010 0.000 1.073 148 L CA 1.292 56.131 54.840 -0.002 0.000 0.744 148 L CB -0.759 41.300 42.059 -0.001 0.000 0.898 148 L HN 0.475 nan 8.230 nan 0.000 0.435 149 I N -2.353 118.211 120.570 -0.010 0.000 2.335 149 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 149 I C 2.037 178.131 176.117 -0.039 0.000 1.129 149 I CA 1.481 62.768 61.300 -0.023 0.000 1.402 149 I CB -0.841 37.151 38.000 -0.013 0.000 1.069 149 I HN 0.328 nan 8.210 nan 0.000 0.424 150 N N 2.092 120.774 118.700 -0.030 0.000 2.080 150 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 150 N C 1.852 177.338 175.510 -0.039 0.000 1.036 150 N CA 1.398 54.428 53.050 -0.034 0.000 0.846 150 N CB -0.217 38.256 38.487 -0.023 0.000 1.015 150 N HN 0.503 nan 8.380 nan 0.000 0.423 151 K N 0.948 121.332 120.400 -0.026 0.000 2.032 151 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 151 K C 2.080 178.646 176.600 -0.057 0.000 1.048 151 K CA 0.875 57.152 56.287 -0.017 0.000 0.927 151 K CB -0.466 32.040 32.500 0.010 0.000 0.712 151 K HN -0.032 nan 8.250 nan 0.000 0.441 152 V N 1.820 121.680 119.914 -0.090 0.000 2.407 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 152 V C 1.874 177.763 176.094 -0.340 0.000 1.055 152 V CA 1.792 63.956 62.300 -0.227 0.000 1.049 152 V CB -0.204 31.513 31.823 -0.177 0.000 0.662 152 V HN 0.277 nan 8.190 nan 0.000 0.455 153 K N 0.025 120.308 120.400 -0.195 0.000 2.001 153 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 153 K C 2.358 178.898 176.600 -0.100 0.000 1.048 153 K CA 1.474 57.667 56.287 -0.157 0.000 0.932 153 K CB -0.562 31.884 32.500 -0.090 0.000 0.715 153 K HN 0.558 nan 8.250 nan 0.000 0.437 154 A N 1.664 124.450 122.820 -0.057 0.000 1.892 154 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 154 A C 2.387 179.994 177.584 0.038 0.000 1.188 154 A CA 2.195 54.242 52.037 0.016 0.000 0.631 154 A CB -0.862 18.144 19.000 0.010 0.000 0.822 154 A HN 0.385 nan 8.150 nan 0.000 0.447 155 A N -0.900 121.889 122.820 -0.051 0.000 1.883 155 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 155 A C 2.139 179.678 177.584 -0.076 0.000 1.186 155 A CA 1.755 53.780 52.037 -0.021 0.000 0.624 155 A CB -0.622 18.345 19.000 -0.055 0.000 0.822 155 A HN 0.674 nan 8.150 nan 0.000 0.444 156 Q N -2.216 117.348 119.800 -0.395 0.000 2.119 156 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 156 Q C 1.995 177.994 176.000 -0.002 0.000 0.972 156 Q CA 1.609 57.246 55.803 -0.278 0.000 0.847 156 Q CB -0.329 28.117 28.738 -0.488 0.000 0.903 156 Q HN 0.836 nan 8.270 nan 0.000 0.433 157 Y N 1.118 121.377 120.300 -0.069 0.000 2.070 157 Y HA -0.258 4.292 4.550 -0.000 0.000 0.279 157 Y C 2.131 178.047 175.900 0.028 0.000 1.134 157 Y CA 1.400 59.490 58.100 -0.016 0.000 1.113 157 Y CB -0.529 37.917 38.460 -0.024 0.000 0.981 157 Y HN -0.188 nan 8.280 nan 0.000 0.487 158 V N 1.322 121.238 119.914 0.004 0.000 2.546 158 V HA -0.339 3.781 4.120 -0.000 0.000 0.254 158 V C 2.442 178.511 176.094 -0.042 0.000 1.076 158 V CA 2.134 64.412 62.300 -0.037 0.000 1.087 158 V CB -0.906 30.980 31.823 0.105 0.000 0.674 158 V HN 0.353 nan 8.190 nan 0.000 0.470 159 R N 2.011 122.538 120.500 0.044 0.000 2.083 159 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 159 R C 1.830 178.141 176.300 0.018 0.000 1.137 159 R CA 2.239 58.410 56.100 0.118 0.000 0.951 159 R CB -0.273 30.217 30.300 0.317 0.000 0.851 159 R HN 0.780 nan 8.270 nan 0.000 0.434 160 E N -1.405 118.754 120.200 -0.069 0.000 2.651 160 E HA 0.173 4.523 4.350 -0.000 0.000 0.208 160 E C -0.638 175.846 176.600 -0.195 0.000 0.997 160 E CA -0.304 56.041 56.400 -0.091 0.000 1.020 160 E CB 0.294 29.966 29.700 -0.047 0.000 1.052 160 E HN 0.175 nan 8.360 nan 0.000 0.465 161 N N 1.774 120.298 118.700 -0.294 0.000 2.636 161 N HA 0.192 4.932 4.740 -0.000 0.000 0.287 161 N C -2.852 172.541 175.510 -0.194 0.000 1.817 161 N CA -1.099 51.735 53.050 -0.360 0.000 0.842 161 N CB 1.341 39.256 38.487 -0.954 0.000 1.353 161 N HN 0.103 nan 8.380 nan 0.000 0.500 162 P HA 0.051 nan 4.420 nan 0.000 0.264 162 P C 1.159 178.456 177.300 -0.005 0.000 1.183 162 P CA 1.075 64.157 63.100 -0.031 0.000 0.763 162 P CB 0.581 32.270 31.700 -0.017 0.000 0.807 163 G N 2.635 111.448 108.800 0.020 0.000 2.353 163 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.258 163 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.258 163 G C 0.931 175.864 174.900 0.055 0.000 1.013 163 G CA 0.231 45.351 45.100 0.034 0.000 0.622 163 G HN 0.601 nan 8.290 nan 0.000 0.535 164 E N 0.232 120.473 120.200 0.068 0.000 2.533 164 E HA 0.139 4.489 4.350 -0.000 0.000 0.201 164 E C 1.069 177.777 176.600 0.180 0.000 1.097 164 E CA 0.382 56.858 56.400 0.127 0.000 0.887 164 E CB 0.045 29.846 29.700 0.169 0.000 0.855 164 E HN 0.416 nan 8.360 nan 0.000 0.540 165 V N 1.464 121.462 119.914 0.140 0.000 2.248 165 V HA -0.026 4.094 4.120 -0.000 0.000 0.309 165 V C 0.494 176.632 176.094 0.074 0.000 1.722 165 V CA -0.111 62.263 62.300 0.124 0.000 1.693 165 V CB -1.681 30.205 31.823 0.105 0.000 1.470 165 V HN 0.468 nan 8.190 nan 0.000 0.518 166 C N 0.000 119.340 119.300 0.067 0.000 2.653 166 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 166 C CA 0.000 59.043 59.018 0.041 0.000 1.963 166 C CB 0.000 27.757 27.740 0.028 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568