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 2bla_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENLSDVFDIY AICACCKVAP TSEGTKNEPF SPRTFRGLGN KGTLPWKCNS DATA SEQUENCE VDMKYFRSVT TYVDESKYEK LKWKRERYLR MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XNADKLQNVV VMGRSNWESI PKQYKPLPNR INVVLSKTLT KEDVKEKVFI DATA SEQUENCE IDSIDDLLLL LKKLKYYKCF IIGGAQVYRE CLSRNLIKQI YFTRINGAYP DATA SEQUENCE CDVFFPEFDE SEFRVTSVSE VYNSKGTTLD FLVYSKV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.037 0.000 1.382 2 E CA 0.000 56.445 56.400 0.075 0.000 0.976 2 E CB 0.000 29.729 29.700 0.048 0.000 0.812 3 N N 1.377 120.071 118.700 -0.009 0.000 2.546 3 N HA 0.256 4.997 4.740 0.001 0.000 0.238 3 N C 0.535 175.989 175.510 -0.094 0.000 0.984 3 N CA -0.090 52.942 53.050 -0.030 0.000 0.935 3 N CB 0.667 39.136 38.487 -0.030 0.000 1.122 3 N HN 0.149 nan 8.380 nan 0.000 0.510 4 L N 1.508 122.693 121.223 -0.063 0.000 2.141 4 L HA -0.115 4.225 4.340 0.001 0.000 0.209 4 L C 2.209 179.068 176.870 -0.018 0.000 1.094 4 L CA 1.113 55.905 54.840 -0.079 0.000 0.763 4 L CB -0.342 41.756 42.059 0.065 0.000 0.908 4 L HN 0.593 nan 8.230 nan 0.000 0.437 5 S N -1.130 114.581 115.700 0.020 0.000 2.423 5 S HA -0.221 4.250 4.470 0.001 0.000 0.231 5 S C 1.584 176.191 174.600 0.012 0.000 1.014 5 S CA 1.449 59.679 58.200 0.051 0.000 0.965 5 S CB -0.227 63.032 63.200 0.099 0.000 0.785 5 S HN 0.492 nan 8.310 nan 0.000 0.495 6 D N 0.935 121.313 120.400 -0.036 0.000 2.162 6 D HA 0.017 4.658 4.640 0.001 0.000 0.205 6 D C 1.850 178.049 176.300 -0.169 0.000 0.964 6 D CA 0.912 54.880 54.000 -0.054 0.000 0.847 6 D CB -0.229 40.543 40.800 -0.047 0.000 0.988 6 D HN 0.239 nan 8.370 nan 0.000 0.480 7 V N -0.108 119.615 119.914 -0.318 0.000 2.407 7 V HA -0.159 3.961 4.120 0.001 0.000 0.248 7 V C 1.267 176.919 176.094 -0.737 0.000 1.055 7 V CA 1.289 63.222 62.300 -0.611 0.000 1.049 7 V CB -0.504 30.721 31.823 -0.997 0.000 0.662 7 V HN 0.223 nan 8.190 nan 0.000 0.455 8 F N -0.775 119.083 119.950 -0.154 0.000 2.639 8 F HA 0.336 4.891 4.527 0.046 0.000 0.302 8 F C 0.662 176.407 175.800 -0.092 0.000 1.097 8 F CA -1.074 56.882 58.000 -0.073 0.000 1.294 8 F CB -0.415 38.576 39.000 -0.015 0.000 1.027 8 F HN 0.117 nan 8.300 nan 0.000 0.550 9 D N 2.029 122.369 120.400 -0.101 0.000 2.803 9 D HA -0.221 4.420 4.640 0.001 0.000 0.233 9 D C -0.136 175.782 176.300 -0.636 0.000 1.182 9 D CA 0.662 54.436 54.000 -0.376 0.000 0.726 9 D CB -0.825 39.705 40.800 -0.449 0.000 0.987 9 D HN 0.285 nan 8.370 nan 0.000 0.412 10 I N 1.570 121.944 120.570 -0.327 0.000 2.291 10 I HA 0.215 4.385 4.170 0.001 0.000 0.290 10 I C 0.617 176.705 176.117 -0.047 0.000 1.050 10 I CA -0.433 60.734 61.300 -0.221 0.000 1.245 10 I CB 0.358 38.347 38.000 -0.017 0.000 1.405 10 I HN 0.012 nan 8.210 nan 0.000 0.478 11 Y N 4.283 124.559 120.300 -0.040 0.000 2.602 11 Y HA 0.815 5.363 4.550 -0.003 0.000 0.330 11 Y C 0.345 176.393 175.900 0.246 0.000 1.114 11 Y CA -1.452 56.711 58.100 0.105 0.000 1.182 11 Y CB 1.832 40.343 38.460 0.084 0.000 1.305 11 Y HN 0.518 nan 8.280 nan 0.000 0.502 12 A N 1.691 124.844 122.820 0.554 0.000 2.386 12 A HA 0.755 5.076 4.320 0.001 0.000 0.311 12 A C -1.646 176.279 177.584 0.569 0.000 1.068 12 A CA -0.685 51.663 52.037 0.518 0.000 0.743 12 A CB 1.320 20.533 19.000 0.354 0.000 1.258 12 A HN 0.737 nan 8.150 nan 0.000 0.429 13 I N 2.109 123.016 120.570 0.563 0.000 2.533 13 I HA 0.674 4.845 4.170 0.001 0.000 0.290 13 I C -0.556 175.787 176.117 0.376 0.000 1.056 13 I CA -0.368 61.211 61.300 0.466 0.000 1.057 13 I CB 1.474 39.704 38.000 0.384 0.000 1.240 13 I HN 1.116 nan 8.210 nan 0.000 0.423 14 C N 4.469 123.866 119.300 0.161 0.000 3.332 14 C HA 0.999 5.460 4.460 0.001 0.000 0.329 14 C C -0.924 173.972 174.990 -0.158 0.000 1.434 14 C CA -0.423 58.601 59.018 0.011 0.000 1.314 14 C CB 1.051 28.621 27.740 -0.284 0.000 1.664 14 C HN 1.045 nan 8.230 nan 0.000 0.457 15 A N 0.214 122.950 122.820 -0.141 0.000 2.375 15 A HA 0.812 5.133 4.320 0.001 0.000 0.295 15 A C -0.820 176.694 177.584 -0.118 0.000 1.066 15 A CA -0.266 51.658 52.037 -0.189 0.000 0.722 15 A CB 0.678 19.709 19.000 0.052 0.000 1.206 15 A HN 1.360 nan 8.150 nan 0.000 0.435 16 C N 1.513 120.591 119.300 -0.369 0.000 2.634 16 C HA 0.836 5.297 4.460 0.001 0.000 0.313 16 C C 0.641 175.716 174.990 0.142 0.000 1.198 16 C CA -0.823 58.185 59.018 -0.016 0.000 1.605 16 C CB 0.451 28.169 27.740 -0.037 0.000 2.196 16 C HN 1.144 nan 8.230 nan 0.000 0.486 17 C N 1.072 120.581 119.300 0.349 0.000 2.710 17 C HA 0.734 5.195 4.460 0.001 0.000 0.367 17 C C -0.416 174.790 174.990 0.359 0.000 1.315 17 C CA -1.007 58.242 59.018 0.384 0.000 1.764 17 C CB 0.447 28.470 27.740 0.472 0.000 2.182 17 C HN 0.895 nan 8.230 nan 0.000 0.491 18 K N 0.980 121.512 120.400 0.220 0.000 2.218 18 K HA 0.514 4.835 4.320 0.001 0.000 0.276 18 K C -0.618 176.079 176.600 0.163 0.000 1.022 18 K CA -0.264 56.036 56.287 0.022 0.000 0.946 18 K CB 1.135 33.561 32.500 -0.122 0.000 1.000 18 K HN 0.540 nan 8.250 nan 0.000 0.468 19 V N 2.386 122.381 119.914 0.136 0.000 2.583 19 V HA 0.170 4.291 4.120 0.001 0.000 0.287 19 V C 0.300 176.454 176.094 0.099 0.000 1.051 19 V CA -0.652 61.766 62.300 0.197 0.000 1.010 19 V CB 1.090 33.055 31.823 0.238 0.000 0.988 19 V HN 0.859 nan 8.190 nan 0.000 0.478 20 A N 7.750 130.638 122.820 0.114 0.000 2.320 20 A HA 0.674 4.995 4.320 0.001 0.000 0.287 20 A C -1.685 175.920 177.584 0.035 0.000 1.181 20 A CA -1.352 50.710 52.037 0.042 0.000 0.831 20 A CB -0.023 19.003 19.000 0.044 0.000 1.102 20 A HN 0.739 nan 8.150 nan 0.000 0.513 21 P HA 0.247 nan 4.420 nan 0.000 0.270 21 P C -0.411 176.885 177.300 -0.007 0.000 1.223 21 P CA 0.197 63.282 63.100 -0.025 0.000 0.785 21 P CB 0.686 32.348 31.700 -0.063 0.000 0.923 22 T N 0.229 114.777 114.554 -0.009 0.000 2.893 22 T HA 0.247 4.598 4.350 0.001 0.000 0.293 22 T C 1.008 175.702 174.700 -0.010 0.000 1.027 22 T CA -0.408 61.692 62.100 0.001 0.000 0.988 22 T CB 1.184 70.063 68.868 0.019 0.000 1.043 22 T HN 0.375 nan 8.240 nan 0.000 0.461 23 S N 0.949 116.645 115.700 -0.006 0.000 2.593 23 S HA 0.111 4.582 4.470 0.001 0.000 0.217 23 S C 0.366 174.965 174.600 -0.002 0.000 0.966 23 S CA -0.326 57.869 58.200 -0.008 0.000 0.914 23 S CB -0.187 63.009 63.200 -0.006 0.000 0.776 23 S HN 0.773 nan 8.310 nan 0.000 0.523 24 E N 0.326 120.527 120.200 0.002 0.000 2.304 24 E HA 0.604 4.954 4.350 0.001 0.000 0.277 24 E C -0.180 176.426 176.600 0.010 0.000 0.898 24 E CA -0.647 55.757 56.400 0.006 0.000 0.764 24 E CB 1.074 30.779 29.700 0.007 0.000 1.216 24 E HN 0.448 nan 8.360 nan 0.000 0.419 25 G N 1.370 110.176 108.800 0.010 0.000 2.392 25 G HA2 -0.042 3.919 3.960 0.001 0.000 0.677 25 G HA3 -0.042 3.919 3.960 0.001 0.000 0.677 25 G C 0.092 174.997 174.900 0.009 0.000 1.334 25 G CA -0.133 44.975 45.100 0.013 0.000 0.961 25 G HN 0.950 nan 8.290 nan 0.000 0.616 26 T N -2.298 112.262 114.554 0.011 0.000 3.206 26 T HA 0.378 4.729 4.350 0.001 0.000 0.253 26 T C 0.810 175.509 174.700 -0.000 0.000 1.042 26 T CA 0.453 62.556 62.100 0.006 0.000 0.931 26 T CB 0.194 69.068 68.868 0.009 0.000 1.029 26 T HN 0.390 nan 8.240 nan 0.000 0.564 27 K N 1.602 122.003 120.400 0.002 0.000 2.537 27 K HA 0.307 4.628 4.320 0.001 0.000 0.206 27 K C -0.236 176.345 176.600 -0.032 0.000 1.041 27 K CA -0.246 56.035 56.287 -0.010 0.000 1.090 27 K CB 0.271 32.789 32.500 0.030 0.000 0.833 27 K HN 0.359 nan 8.250 nan 0.000 0.493 28 N N 1.762 120.440 118.700 -0.037 0.000 2.426 28 N HA 0.046 4.787 4.740 0.001 0.000 0.257 28 N C -0.976 174.478 175.510 -0.094 0.000 1.002 28 N CA 0.018 53.031 53.050 -0.061 0.000 0.942 28 N CB 0.646 39.099 38.487 -0.055 0.000 1.112 28 N HN -0.036 nan 8.380 nan 0.000 0.499 29 E N 4.226 124.351 120.200 -0.125 0.000 2.751 29 E HA 0.176 4.527 4.350 0.001 0.000 0.219 29 E C -1.623 174.844 176.600 -0.221 0.000 1.060 29 E CA -1.529 54.788 56.400 -0.139 0.000 0.893 29 E CB 1.103 30.729 29.700 -0.123 0.000 1.300 29 E HN 0.636 nan 8.360 nan 0.000 0.433 30 P HA -0.085 nan 4.420 nan 0.000 0.230 30 P C 0.080 176.857 177.300 -0.872 0.000 1.158 30 P CA 0.868 63.535 63.100 -0.722 0.000 0.769 30 P CB 0.076 31.162 31.700 -1.024 0.000 0.807 31 F N -0.871 119.058 119.950 -0.036 0.000 2.790 31 F HA 0.253 4.781 4.527 0.001 0.000 0.371 31 F C 0.912 176.690 175.800 -0.038 0.000 1.293 31 F CA -0.813 57.166 58.000 -0.034 0.000 1.205 31 F CB 0.144 39.128 39.000 -0.028 0.000 1.047 31 F HN -0.259 nan 8.300 nan 0.000 0.510 32 S N 1.994 117.715 115.700 0.034 0.000 2.537 32 S HA 0.109 4.580 4.470 0.001 0.000 0.286 32 S C -1.210 173.404 174.600 0.023 0.000 1.299 32 S CA -0.844 57.362 58.200 0.011 0.000 1.067 32 S CB 0.821 63.996 63.200 -0.042 0.000 0.864 32 S HN 0.093 nan 8.310 nan 0.000 0.494 33 P HA 0.072 nan 4.420 nan 0.000 0.230 33 P C -0.162 177.149 177.300 0.017 0.000 1.158 33 P CA 0.703 63.814 63.100 0.019 0.000 0.769 33 P CB 0.204 31.908 31.700 0.007 0.000 0.807 34 R N -0.439 120.073 120.500 0.019 0.000 2.332 34 R HA 0.231 4.571 4.340 0.001 0.000 0.306 34 R C 0.468 176.791 176.300 0.039 0.000 1.117 34 R CA -0.004 56.128 56.100 0.054 0.000 1.108 34 R CB 0.410 30.756 30.300 0.076 0.000 1.126 34 R HN -0.013 nan 8.270 nan 0.000 0.548 35 T N 1.381 115.928 114.554 -0.012 0.000 2.881 35 T HA -0.044 4.307 4.350 0.001 0.000 0.270 35 T C 0.311 174.755 174.700 -0.427 0.000 1.068 35 T CA 1.325 63.265 62.100 -0.265 0.000 1.131 35 T CB -0.040 68.564 68.868 -0.441 0.000 0.871 35 T HN 0.286 nan 8.240 nan 0.000 0.479 36 F N 1.726 121.771 119.950 0.159 0.000 2.434 36 F HA 0.436 4.964 4.527 0.002 0.000 0.367 36 F C 1.071 177.085 175.800 0.358 0.000 1.093 36 F CA -1.110 57.047 58.000 0.261 0.000 1.085 36 F CB 0.923 40.130 39.000 0.346 0.000 1.322 36 F HN -0.060 nan 8.300 nan 0.000 0.452 37 R N 0.207 120.979 120.500 0.454 0.000 2.539 37 R HA 0.306 4.647 4.340 0.001 0.000 0.342 37 R C 0.549 177.192 176.300 0.572 0.000 0.941 37 R CA -0.254 56.141 56.100 0.492 0.000 1.146 37 R CB 0.432 30.944 30.300 0.352 0.000 1.541 37 R HN 0.593 nan 8.270 nan 0.000 0.525 38 G N 1.615 110.712 108.800 0.496 0.000 2.372 38 G HA2 0.320 4.281 3.960 0.001 0.000 0.286 38 G HA3 0.320 4.281 3.960 0.001 0.000 0.286 38 G C 0.131 175.208 174.900 0.295 0.000 1.153 38 G CA -0.452 44.894 45.100 0.409 0.000 0.985 38 G HN 0.069 nan 8.290 nan 0.000 0.429 39 L N 2.720 124.032 121.223 0.149 0.000 2.316 39 L HA 0.505 4.846 4.340 0.001 0.000 0.207 39 L C 1.302 178.133 176.870 -0.065 0.000 1.070 39 L CA 1.391 56.307 54.840 0.126 0.000 0.820 39 L CB -0.035 42.153 42.059 0.215 0.000 0.992 39 L HN 0.627 nan 8.230 nan 0.000 0.466 40 G N -1.181 107.516 108.800 -0.172 0.000 2.660 40 G HA2 0.315 4.276 3.960 0.001 0.000 0.290 40 G HA3 0.315 4.276 3.960 0.001 0.000 0.290 40 G C -1.851 172.904 174.900 -0.241 0.000 1.432 40 G CA -0.548 44.410 45.100 -0.237 0.000 0.807 40 G HN -0.043 nan 8.290 nan 0.000 0.485 41 N N 0.259 118.830 118.700 -0.215 0.000 2.572 41 N HA 0.194 4.935 4.740 0.001 0.000 0.287 41 N C -0.574 174.858 175.510 -0.130 0.000 1.136 41 N CA -0.491 52.464 53.050 -0.158 0.000 0.900 41 N CB 0.951 39.367 38.487 -0.119 0.000 1.484 41 N HN 0.664 nan 8.380 nan 0.000 0.526 42 K N 2.390 122.729 120.400 -0.102 0.000 3.393 42 K HA -0.205 4.116 4.320 0.001 0.000 0.272 42 K C 0.760 177.308 176.600 -0.088 0.000 1.004 42 K CA 0.821 57.061 56.287 -0.079 0.000 0.764 42 K CB -1.573 30.890 32.500 -0.062 0.000 1.373 42 K HN 1.013 nan 8.250 nan 0.000 0.458 43 G N -0.915 107.828 108.800 -0.094 0.000 2.196 43 G HA2 -0.390 3.571 3.960 0.001 0.000 0.268 43 G HA3 -0.390 3.571 3.960 0.001 0.000 0.268 43 G C 0.237 175.064 174.900 -0.122 0.000 0.975 43 G CA 1.190 46.234 45.100 -0.093 0.000 0.648 43 G HN 0.621 nan 8.290 nan 0.000 0.538 44 T N -0.797 113.665 114.554 -0.154 0.000 2.888 44 T HA 0.667 5.018 4.350 0.001 0.000 0.288 44 T C -0.178 174.337 174.700 -0.308 0.000 1.063 44 T CA -0.725 61.253 62.100 -0.204 0.000 1.010 44 T CB 1.038 69.799 68.868 -0.178 0.000 1.214 44 T HN 0.315 nan 8.240 nan 0.000 0.533 45 L N 3.105 124.067 121.223 -0.435 0.000 2.461 45 L HA 0.323 4.664 4.340 0.001 0.000 0.272 45 L C -1.471 174.948 176.870 -0.752 0.000 1.197 45 L CA -1.409 52.964 54.840 -0.779 0.000 0.836 45 L CB 0.633 42.053 42.059 -1.065 0.000 1.105 45 L HN 0.528 nan 8.230 nan 0.000 0.477 46 P HA -0.115 nan 4.420 nan 0.000 0.217 46 P C 0.516 177.525 177.300 -0.485 0.000 1.151 46 P CA 1.324 64.153 63.100 -0.451 0.000 0.828 46 P CB 0.020 31.602 31.700 -0.196 0.000 0.788 47 W N -2.233 118.696 121.300 -0.619 0.000 3.316 47 W HA 0.422 5.082 4.660 0.000 0.000 0.327 47 W C 0.651 177.012 176.519 -0.264 0.000 1.232 47 W CA -0.208 56.678 57.345 -0.764 0.000 1.805 47 W CB -0.329 28.571 29.460 -0.932 0.000 1.090 47 W HN -0.267 nan 8.180 nan 0.000 0.654 48 K N -0.190 119.953 120.400 -0.428 0.000 10.760 48 K HA -0.346 3.974 4.320 0.001 0.000 0.502 48 K C 0.124 176.649 176.600 -0.126 0.000 0.464 48 K CA 1.759 57.916 56.287 -0.218 0.000 1.813 48 K CB -2.206 30.266 32.500 -0.046 0.000 0.791 48 K HN 0.328 nan 8.250 nan 0.000 1.215 49 C N 2.224 121.571 119.300 0.078 0.000 2.712 49 C HA 0.704 5.165 4.460 0.001 0.000 0.308 49 C C -1.180 173.961 174.990 0.252 0.000 1.201 49 C CA -0.536 58.568 59.018 0.143 0.000 1.554 49 C CB 1.385 29.174 27.740 0.082 0.000 2.117 49 C HN 0.562 nan 8.230 nan 0.000 0.480 50 N N 1.615 120.448 118.700 0.222 0.000 2.664 50 N HA 0.119 4.859 4.740 0.001 0.000 0.268 50 N C 0.715 176.289 175.510 0.106 0.000 1.222 50 N CA 0.449 53.582 53.050 0.138 0.000 0.805 50 N CB 1.915 40.427 38.487 0.042 0.000 1.399 50 N HN 0.871 nan 8.380 nan 0.000 0.547 51 S N 1.469 117.223 115.700 0.090 0.000 2.365 51 S HA -0.169 4.302 4.470 0.001 0.000 0.225 51 S C 1.800 176.456 174.600 0.092 0.000 1.039 51 S CA 1.716 59.967 58.200 0.084 0.000 1.033 51 S CB -0.474 62.772 63.200 0.076 0.000 0.887 51 S HN 0.223 nan 8.310 nan 0.000 0.447 52 V N 2.866 122.838 119.914 0.097 0.000 2.261 52 V HA -0.190 3.931 4.120 0.001 0.000 0.246 52 V C 2.658 178.863 176.094 0.185 0.000 1.047 52 V CA 2.293 64.671 62.300 0.129 0.000 1.015 52 V CB -1.323 30.576 31.823 0.127 0.000 0.642 52 V HN 0.597 nan 8.190 nan 0.000 0.446 53 D N -0.129 120.373 120.400 0.170 0.000 2.104 53 D HA -0.233 4.408 4.640 0.001 0.000 0.194 53 D C 2.145 178.594 176.300 0.248 0.000 0.994 53 D CA 1.928 56.073 54.000 0.243 0.000 0.830 53 D CB -0.199 40.662 40.800 0.102 0.000 0.959 53 D HN 0.390 nan 8.370 nan 0.000 0.452 54 M N -0.216 119.484 119.600 0.166 0.000 2.149 54 M HA -0.147 4.334 4.480 0.001 0.000 0.261 54 M C 2.377 178.759 176.300 0.137 0.000 1.064 54 M CA 1.303 56.685 55.300 0.137 0.000 1.102 54 M CB -0.329 32.307 32.600 0.061 0.000 1.369 54 M HN 0.017 nan 8.290 nan 0.000 0.408 55 K N -0.087 120.372 120.400 0.099 0.000 2.057 55 K HA -0.206 4.115 4.320 0.001 0.000 0.206 55 K C 2.049 178.643 176.600 -0.011 0.000 1.050 55 K CA 1.408 57.718 56.287 0.039 0.000 0.935 55 K CB -0.222 32.303 32.500 0.041 0.000 0.715 55 K HN 0.244 nan 8.250 nan 0.000 0.439 56 Y N 0.581 120.798 120.300 -0.140 0.000 2.089 56 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 56 Y C 2.006 177.763 175.900 -0.238 0.000 1.139 56 Y CA 2.109 60.010 58.100 -0.331 0.000 1.123 56 Y CB -0.659 37.411 38.460 -0.651 0.000 0.980 56 Y HN 0.157 nan 8.280 nan 0.000 0.493 57 F N 1.064 120.972 119.950 -0.071 0.000 2.091 57 F HA -0.276 4.252 4.527 0.002 0.000 0.299 57 F C 2.583 178.216 175.800 -0.278 0.000 1.103 57 F CA 2.308 60.211 58.000 -0.162 0.000 1.228 57 F CB -0.538 38.447 39.000 -0.025 0.000 0.984 57 F HN 0.037 nan 8.300 nan 0.000 0.477 58 R N 0.544 120.933 120.500 -0.185 0.000 2.080 58 R HA -0.151 4.189 4.340 0.001 0.000 0.236 58 R C 2.351 178.425 176.300 -0.377 0.000 1.137 58 R CA 2.206 58.150 56.100 -0.260 0.000 0.943 58 R CB -1.012 29.241 30.300 -0.079 0.000 0.846 58 R HN 0.327 nan 8.270 nan 0.000 0.431 59 S N -0.344 115.153 115.700 -0.340 0.000 2.359 59 S HA -0.158 4.313 4.470 0.001 0.000 0.222 59 S C 1.954 176.314 174.600 -0.400 0.000 1.038 59 S CA 1.624 59.632 58.200 -0.321 0.000 1.051 59 S CB -0.440 62.554 63.200 -0.342 0.000 0.944 59 S HN 0.218 nan 8.310 nan 0.000 0.433 60 V N 2.070 121.594 119.914 -0.651 0.000 2.255 60 V HA -0.195 3.925 4.120 0.001 0.000 0.247 60 V C 2.710 178.354 176.094 -0.750 0.000 1.051 60 V CA 2.135 64.005 62.300 -0.717 0.000 1.018 60 V CB -1.679 29.535 31.823 -1.015 0.000 0.641 60 V HN 0.791 nan 8.190 nan 0.000 0.445 61 T N -3.981 109.950 114.554 -1.039 0.000 3.160 61 T HA -0.052 4.298 4.350 0.001 0.000 0.257 61 T C 1.393 175.851 174.700 -0.403 0.000 1.147 61 T CA 1.384 62.859 62.100 -1.042 0.000 1.064 61 T CB -0.022 68.099 68.868 -1.245 0.000 0.949 61 T HN 0.460 nan 8.240 nan 0.000 0.526 62 T N -0.283 114.101 114.554 -0.284 0.000 3.026 62 T HA 0.211 4.562 4.350 0.001 0.000 0.245 62 T C 0.069 174.750 174.700 -0.032 0.000 1.004 62 T CA -0.514 61.513 62.100 -0.121 0.000 1.069 62 T CB -0.240 68.552 68.868 -0.128 0.000 1.005 62 T HN 0.537 nan 8.240 nan 0.000 0.472 63 Y N 2.992 123.222 120.300 -0.116 0.000 2.717 63 Y HA 0.316 4.866 4.550 -0.000 0.000 0.330 63 Y C -0.628 175.274 175.900 0.004 0.000 1.217 63 Y CA 0.034 58.096 58.100 -0.064 0.000 1.506 63 Y CB 0.263 38.681 38.460 -0.071 0.000 1.268 63 Y HN -0.132 nan 8.280 nan 0.000 0.561 64 V N 6.405 125.753 119.914 -0.944 0.000 2.789 64 V HA 0.229 4.350 4.120 0.001 0.000 0.311 64 V C -1.180 174.116 176.094 -1.330 0.000 1.073 64 V CA -0.937 60.718 62.300 -1.075 0.000 0.921 64 V CB 2.066 33.496 31.823 -0.655 0.000 1.009 64 V HN 0.746 nan 8.190 nan 0.000 0.426 65 D N 2.648 122.259 120.400 -1.314 0.000 2.438 65 D HA 0.289 4.929 4.640 0.001 0.000 0.257 65 D C 1.024 177.051 176.300 -0.454 0.000 1.148 65 D CA -0.320 53.302 54.000 -0.631 0.000 0.902 65 D CB 1.247 41.949 40.800 -0.164 0.000 1.062 65 D HN 0.587 nan 8.370 nan 0.000 0.518 66 E N 0.968 120.960 120.200 -0.348 0.000 2.171 66 E HA -0.177 4.174 4.350 0.001 0.000 0.197 66 E C 1.408 177.961 176.600 -0.078 0.000 0.997 66 E CA 1.015 57.297 56.400 -0.197 0.000 0.810 66 E CB 0.011 29.614 29.700 -0.162 0.000 0.738 66 E HN 0.479 nan 8.360 nan 0.000 0.467 67 S N 0.090 115.748 115.700 -0.070 0.000 2.727 67 S HA 0.023 4.493 4.470 0.001 0.000 0.226 67 S C 1.317 175.922 174.600 0.008 0.000 0.963 67 S CA 0.428 58.614 58.200 -0.024 0.000 0.950 67 S CB 0.084 63.279 63.200 -0.010 0.000 0.779 67 S HN 0.131 nan 8.310 nan 0.000 0.532 68 K N -1.286 119.141 120.400 0.046 0.000 2.529 68 K HA 0.185 4.506 4.320 0.001 0.000 0.215 68 K C 0.846 177.532 176.600 0.142 0.000 1.286 68 K CA -0.088 56.267 56.287 0.115 0.000 0.997 68 K CB -0.005 32.638 32.500 0.238 0.000 1.063 68 K HN 0.326 nan 8.250 nan 0.000 0.590 69 Y N 2.961 123.271 120.300 0.017 0.000 2.274 69 Y HA -0.197 4.365 4.550 0.020 0.000 0.290 69 Y C 2.098 177.900 175.900 -0.163 0.000 1.145 69 Y CA 1.848 59.943 58.100 -0.008 0.000 1.203 69 Y CB 0.011 38.442 38.460 -0.049 0.000 0.984 69 Y HN 0.137 nan 8.280 nan 0.000 0.533 70 E N 0.592 120.565 120.200 -0.378 0.000 2.048 70 E HA -0.341 4.010 4.350 0.001 0.000 0.202 70 E C 2.381 178.479 176.600 -0.836 0.000 1.021 70 E CA 2.286 58.252 56.400 -0.723 0.000 0.825 70 E CB -0.380 28.930 29.700 -0.649 0.000 0.756 70 E HN 0.481 nan 8.360 nan 0.000 0.454 71 K N -0.216 119.916 120.400 -0.446 0.000 2.044 71 K HA -0.224 4.097 4.320 0.001 0.000 0.210 71 K C 2.137 178.634 176.600 -0.172 0.000 1.049 71 K CA 1.704 57.889 56.287 -0.170 0.000 0.927 71 K CB -0.195 32.285 32.500 -0.033 0.000 0.713 71 K HN 0.136 nan 8.250 nan 0.000 0.443 72 L N 1.864 122.928 121.223 -0.266 0.000 2.042 72 L HA -0.163 4.178 4.340 0.001 0.000 0.210 72 L C 2.527 179.173 176.870 -0.373 0.000 1.076 72 L CA 1.820 56.490 54.840 -0.284 0.000 0.749 72 L CB -0.774 41.126 42.059 -0.266 0.000 0.893 72 L HN 0.257 nan 8.230 nan 0.000 0.432 73 K N -1.286 118.704 120.400 -0.683 0.000 2.032 73 K HA -0.235 4.085 4.320 0.001 0.000 0.209 73 K C 2.175 178.688 176.600 -0.146 0.000 1.048 73 K CA 1.670 57.620 56.287 -0.560 0.000 0.927 73 K CB -0.262 31.760 32.500 -0.797 0.000 0.712 73 K HN 0.237 nan 8.250 nan 0.000 0.441 74 W N 1.579 122.761 121.300 -0.196 0.000 2.355 74 W HA -0.123 4.518 4.660 -0.031 0.000 0.309 74 W C 2.177 178.640 176.519 -0.095 0.000 1.206 74 W CA 0.969 58.246 57.345 -0.114 0.000 1.284 74 W CB -0.887 28.517 29.460 -0.094 0.000 1.145 74 W HN 0.218 nan 8.180 nan 0.000 0.502 75 K N 0.614 121.086 120.400 0.121 0.000 2.113 75 K HA -0.210 4.111 4.320 0.001 0.000 0.208 75 K C 2.103 178.688 176.600 -0.025 0.000 1.047 75 K CA 1.855 58.151 56.287 0.014 0.000 0.928 75 K CB -0.126 32.335 32.500 -0.064 0.000 0.716 75 K HN 0.030 nan 8.250 nan 0.000 0.446 76 R N 0.044 120.520 120.500 -0.039 0.000 2.127 76 R HA -0.016 4.324 4.340 0.001 0.000 0.217 76 R C 2.158 178.547 176.300 0.148 0.000 1.074 76 R CA 1.118 57.219 56.100 0.002 0.000 0.991 76 R CB 0.022 30.354 30.300 0.053 0.000 0.895 76 R HN 0.304 nan 8.270 nan 0.000 0.450 77 E N 0.447 120.721 120.200 0.124 0.000 2.047 77 E HA -0.154 4.196 4.350 0.001 0.000 0.191 77 E C 2.046 178.706 176.600 0.101 0.000 0.987 77 E CA 0.878 57.355 56.400 0.129 0.000 0.799 77 E CB 0.042 29.829 29.700 0.146 0.000 0.752 77 E HN 0.175 nan 8.360 nan 0.000 0.449 78 R N -0.120 120.429 120.500 0.083 0.000 2.080 78 R HA -0.206 4.135 4.340 0.001 0.000 0.236 78 R C 2.396 178.723 176.300 0.044 0.000 1.137 78 R CA 1.724 57.847 56.100 0.039 0.000 0.943 78 R CB -0.399 29.913 30.300 0.020 0.000 0.846 78 R HN 0.256 nan 8.270 nan 0.000 0.431 79 Y N 1.320 121.601 120.300 -0.031 0.000 2.128 79 Y HA -0.256 4.269 4.550 -0.041 0.000 0.284 79 Y C 1.910 177.821 175.900 0.019 0.000 1.154 79 Y CA 1.806 59.886 58.100 -0.033 0.000 1.149 79 Y CB -0.357 38.037 38.460 -0.110 0.000 0.976 79 Y HN 0.025 nan 8.280 nan 0.000 0.505 80 L N -0.034 121.255 121.223 0.110 0.000 2.046 80 L HA -0.227 4.114 4.340 0.001 0.000 0.208 80 L C 2.800 179.639 176.870 -0.051 0.000 1.077 80 L CA 1.618 56.489 54.840 0.053 0.000 0.747 80 L CB -0.717 41.456 42.059 0.189 0.000 0.896 80 L HN 0.228 nan 8.230 nan 0.000 0.432 81 R N 1.018 121.504 120.500 -0.024 0.000 2.126 81 R HA -0.152 4.188 4.340 0.001 0.000 0.224 81 R C 1.465 177.717 176.300 -0.080 0.000 1.128 81 R CA 1.486 57.565 56.100 -0.035 0.000 0.895 81 R CB -0.381 29.907 30.300 -0.020 0.000 0.817 81 R HN 0.241 nan 8.270 nan 0.000 0.435 104 A N 0.614 123.442 122.820 0.014 0.000 2.869 104 A HA -0.179 4.142 4.320 0.001 0.000 0.280 104 A C -0.698 176.876 177.584 -0.018 0.000 1.458 104 A CA 1.444 53.479 52.037 -0.003 0.000 0.776 104 A CB -1.909 17.094 19.000 0.005 0.000 1.028 104 A HN 0.516 nan 8.150 nan 0.000 0.547 105 D N 0.477 120.860 120.400 -0.028 0.000 2.193 105 D HA 0.277 4.918 4.640 0.001 0.000 0.249 105 D C 0.354 176.614 176.300 -0.068 0.000 1.034 105 D CA -0.568 53.414 54.000 -0.030 0.000 0.902 105 D CB 0.733 41.529 40.800 -0.007 0.000 1.182 105 D HN 0.210 nan 8.370 nan 0.000 0.436 106 K N 1.766 122.132 120.400 -0.057 0.000 2.466 106 K HA -0.031 4.290 4.320 0.001 0.000 0.278 106 K C -0.231 176.302 176.600 -0.111 0.000 1.048 106 K CA -0.316 55.922 56.287 -0.080 0.000 1.088 106 K CB 0.114 32.581 32.500 -0.056 0.000 0.884 106 K HN 0.321 nan 8.250 nan 0.000 0.478 107 L N 4.880 125.996 121.223 -0.178 0.000 2.513 107 L HA -0.028 4.313 4.340 0.001 0.000 0.272 107 L C -0.061 176.719 176.870 -0.151 0.000 1.187 107 L CA 1.184 55.880 54.840 -0.240 0.000 0.895 107 L CB 0.210 42.051 42.059 -0.363 0.000 1.147 107 L HN 0.618 nan 8.230 nan 0.000 0.483 108 Q N 3.330 123.091 119.800 -0.064 0.000 2.511 108 Q HA 0.448 4.789 4.340 0.001 0.000 0.289 108 Q C -1.093 174.990 176.000 0.139 0.000 1.021 108 Q CA -1.098 54.716 55.803 0.017 0.000 0.785 108 Q CB 1.837 30.592 28.738 0.029 0.000 1.472 108 Q HN 0.611 nan 8.270 nan 0.000 0.411 109 N N -0.175 118.630 118.700 0.175 0.000 2.434 109 N HA 0.455 5.196 4.740 0.001 0.000 0.266 109 N C -0.996 174.631 175.510 0.195 0.000 1.223 109 N CA -0.221 52.991 53.050 0.270 0.000 0.972 109 N CB 1.182 39.892 38.487 0.372 0.000 1.207 109 N HN 0.177 nan 8.380 nan 0.000 0.525 110 V N 0.962 120.968 119.914 0.154 0.000 2.459 110 V HA 0.415 4.536 4.120 0.001 0.000 0.295 110 V C -0.164 176.004 176.094 0.123 0.000 1.029 110 V CA -0.796 61.527 62.300 0.038 0.000 0.874 110 V CB 1.675 33.356 31.823 -0.237 0.000 0.985 110 V HN 0.448 nan 8.190 nan 0.000 0.438 111 V N 3.123 123.117 119.914 0.133 0.000 2.495 111 V HA 0.800 4.921 4.120 0.001 0.000 0.298 111 V C -0.596 175.576 176.094 0.129 0.000 1.031 111 V CA -0.716 61.696 62.300 0.187 0.000 0.871 111 V CB 1.653 33.605 31.823 0.216 0.000 0.988 111 V HN 0.466 nan 8.190 nan 0.000 0.432 112 V N 6.706 126.693 119.914 0.122 0.000 2.444 112 V HA 0.670 4.791 4.120 0.001 0.000 0.294 112 V C 0.050 176.177 176.094 0.056 0.000 1.022 112 V CA -0.297 62.039 62.300 0.060 0.000 0.850 112 V CB 1.440 33.269 31.823 0.011 0.000 0.992 112 V HN 1.098 nan 8.190 nan 0.000 0.426 113 M N 3.422 123.053 119.600 0.051 0.000 2.658 113 M HA 0.906 5.387 4.480 0.001 0.000 0.295 113 M C 0.130 176.441 176.300 0.017 0.000 1.248 113 M CA -0.564 54.759 55.300 0.038 0.000 0.843 113 M CB 2.211 34.878 32.600 0.112 0.000 1.749 113 M HN 0.561 nan 8.290 nan 0.000 0.464 114 G N 0.511 109.309 108.800 -0.004 0.000 2.562 114 G HA2 0.332 4.293 3.960 0.001 0.000 0.275 114 G HA3 0.332 4.293 3.960 0.001 0.000 0.275 114 G C 0.244 175.178 174.900 0.056 0.000 1.196 114 G CA -0.634 44.464 45.100 -0.003 0.000 0.908 114 G HN 0.985 nan 8.290 nan 0.000 0.524 115 R N -0.319 120.209 120.500 0.047 0.000 2.083 115 R HA -0.124 4.217 4.340 0.001 0.000 0.237 115 R C 2.801 179.176 176.300 0.124 0.000 1.137 115 R CA 1.918 58.076 56.100 0.098 0.000 0.951 115 R CB -0.419 29.915 30.300 0.056 0.000 0.851 115 R HN 0.519 nan 8.270 nan 0.000 0.434 116 S N 0.654 116.388 115.700 0.055 0.000 2.359 116 S HA -0.180 4.291 4.470 0.001 0.000 0.222 116 S C 1.542 176.155 174.600 0.022 0.000 1.038 116 S CA 1.969 60.184 58.200 0.025 0.000 1.051 116 S CB -0.521 62.673 63.200 -0.010 0.000 0.944 116 S HN 0.495 nan 8.310 nan 0.000 0.433 117 N N 0.170 118.885 118.700 0.024 0.000 2.104 117 N HA -0.151 4.589 4.740 0.001 0.000 0.190 117 N C 1.527 177.064 175.510 0.045 0.000 1.024 117 N CA 1.388 54.444 53.050 0.009 0.000 0.853 117 N CB -0.159 38.334 38.487 0.010 0.000 1.008 117 N HN 0.577 nan 8.380 nan 0.000 0.424 118 W N 2.102 123.382 121.300 -0.034 0.000 2.388 118 W HA -0.099 4.562 4.660 0.001 0.000 0.294 118 W C 0.829 177.337 176.519 -0.019 0.000 1.212 118 W CA 1.119 58.452 57.345 -0.019 0.000 1.271 118 W CB -0.080 29.372 29.460 -0.013 0.000 1.126 118 W HN 0.160 nan 8.180 nan 0.000 0.535 119 E N 0.148 120.326 120.200 -0.037 0.000 2.516 119 E HA -0.128 4.223 4.350 0.001 0.000 0.199 119 E C 2.134 178.636 176.600 -0.163 0.000 1.069 119 E CA 1.131 57.461 56.400 -0.117 0.000 0.876 119 E CB 0.093 29.809 29.700 0.027 0.000 0.843 119 E HN 0.223 nan 8.360 nan 0.000 0.530 120 S N -0.166 115.435 115.700 -0.166 0.000 2.497 120 S HA 0.108 4.579 4.470 0.001 0.000 0.218 120 S C 0.857 175.355 174.600 -0.169 0.000 1.023 120 S CA -0.438 57.674 58.200 -0.146 0.000 0.913 120 S CB -0.028 63.101 63.200 -0.118 0.000 0.800 120 S HN 0.026 nan 8.310 nan 0.000 0.505 121 I N 3.445 123.876 120.570 -0.233 0.000 2.752 121 I HA 0.139 4.310 4.170 0.001 0.000 0.289 121 I C -2.353 173.665 176.117 -0.165 0.000 1.197 121 I CA -1.640 59.542 61.300 -0.197 0.000 1.432 121 I CB 0.012 37.839 38.000 -0.289 0.000 1.359 121 I HN 0.059 nan 8.210 nan 0.000 0.571 122 P HA -0.027 nan 4.420 nan 0.000 0.262 122 P C 0.327 177.540 177.300 -0.146 0.000 1.182 122 P CA -0.131 62.919 63.100 -0.082 0.000 0.761 122 P CB 0.429 32.115 31.700 -0.023 0.000 0.795 123 K N 3.038 123.338 120.400 -0.167 0.000 2.144 123 K HA -0.225 4.096 4.320 0.001 0.000 0.209 123 K C 1.534 178.038 176.600 -0.161 0.000 1.047 123 K CA 1.662 57.853 56.287 -0.159 0.000 0.927 123 K CB -0.439 31.984 32.500 -0.129 0.000 0.716 123 K HN 0.618 nan 8.250 nan 0.000 0.454 124 Q N -0.555 119.096 119.800 -0.248 0.000 2.373 124 Q HA -0.074 4.267 4.340 0.001 0.000 0.206 124 Q C 0.227 176.080 176.000 -0.245 0.000 0.942 124 Q CA 0.806 56.443 55.803 -0.277 0.000 0.953 124 Q CB 0.184 28.706 28.738 -0.361 0.000 1.022 124 Q HN 0.329 nan 8.270 nan 0.000 0.502 125 Y N 0.907 121.163 120.300 -0.074 0.000 2.499 125 Y HA 0.267 4.818 4.550 0.002 0.000 0.253 125 Y C 0.102 175.955 175.900 -0.079 0.000 1.105 125 Y CA -0.737 57.327 58.100 -0.060 0.000 1.240 125 Y CB 0.753 39.176 38.460 -0.062 0.000 1.289 125 Y HN 0.106 nan 8.280 nan 0.000 0.534 126 K N 2.087 122.487 120.400 0.000 0.000 2.235 126 K HA 0.480 4.801 4.320 0.001 0.000 0.266 126 K C -3.045 173.564 176.600 0.014 0.000 0.980 126 K CA -1.744 54.471 56.287 -0.119 0.000 0.849 126 K CB 1.792 33.983 32.500 -0.514 0.000 1.098 126 K HN -0.158 nan 8.250 nan 0.000 0.445 127 P HA 0.078 nan 4.420 nan 0.000 0.274 127 P C -0.227 177.173 177.300 0.166 0.000 1.237 127 P CA -0.519 62.734 63.100 0.255 0.000 0.793 127 P CB 0.710 32.588 31.700 0.297 0.000 0.977 128 L N 2.642 123.976 121.223 0.185 0.000 2.601 128 L HA 0.059 4.399 4.340 0.001 0.000 0.277 128 L C -1.842 175.092 176.870 0.107 0.000 1.219 128 L CA -1.389 53.531 54.840 0.133 0.000 0.915 128 L CB -0.901 41.250 42.059 0.153 0.000 1.160 128 L HN 0.249 nan 8.230 nan 0.000 0.494 129 P HA 0.013 nan 4.420 nan 0.000 0.268 129 P C -0.206 177.115 177.300 0.036 0.000 1.205 129 P CA -0.042 63.094 63.100 0.061 0.000 0.771 129 P CB 0.332 32.069 31.700 0.061 0.000 0.858 130 N N 0.030 118.747 118.700 0.028 0.000 2.714 130 N HA -0.222 4.519 4.740 0.001 0.000 0.250 130 N C -0.375 175.147 175.510 0.020 0.000 1.117 130 N CA 1.160 54.216 53.050 0.010 0.000 0.719 130 N CB -1.010 37.470 38.487 -0.012 0.000 1.081 130 N HN 0.578 nan 8.380 nan 0.000 0.557 131 R N -0.332 120.197 120.500 0.048 0.000 2.626 131 R HA 0.504 4.845 4.340 0.001 0.000 0.274 131 R C -0.299 176.060 176.300 0.098 0.000 1.031 131 R CA -0.665 55.478 56.100 0.072 0.000 0.898 131 R CB 1.522 31.866 30.300 0.073 0.000 1.222 131 R HN 0.014 nan 8.270 nan 0.000 0.455 132 I N 2.782 123.420 120.570 0.114 0.000 2.347 132 I HA 0.097 4.267 4.170 0.001 0.000 0.294 132 I C -0.006 176.204 176.117 0.154 0.000 1.090 132 I CA 0.066 61.453 61.300 0.145 0.000 1.314 132 I CB 0.297 38.397 38.000 0.167 0.000 1.423 132 I HN 0.362 nan 8.210 nan 0.000 0.503 133 N N 5.848 124.639 118.700 0.152 0.000 2.529 133 N HA 0.432 5.173 4.740 0.001 0.000 0.278 133 N C -0.939 174.641 175.510 0.116 0.000 1.146 133 N CA -0.424 52.715 53.050 0.148 0.000 0.980 133 N CB 2.232 40.838 38.487 0.198 0.000 1.124 133 N HN 0.203 nan 8.380 nan 0.000 0.458 134 V N 2.167 122.125 119.914 0.074 0.000 2.686 134 V HA 0.338 4.459 4.120 0.001 0.000 0.306 134 V C -0.343 175.727 176.094 -0.041 0.000 1.065 134 V CA -0.774 61.544 62.300 0.031 0.000 0.894 134 V CB 2.103 33.930 31.823 0.006 0.000 1.004 134 V HN 0.315 nan 8.190 nan 0.000 0.424 135 V N 5.603 125.441 119.914 -0.127 0.000 2.487 135 V HA 0.488 4.608 4.120 0.001 0.000 0.298 135 V C -0.314 175.717 176.094 -0.104 0.000 1.028 135 V CA -0.603 61.611 62.300 -0.144 0.000 0.860 135 V CB 1.846 33.459 31.823 -0.350 0.000 0.991 135 V HN 0.672 nan 8.190 nan 0.000 0.427 136 L N 4.311 125.496 121.223 -0.063 0.000 2.278 136 L HA 0.660 5.001 4.340 0.001 0.000 0.287 136 L C 0.272 177.113 176.870 -0.048 0.000 1.072 136 L CA 0.586 55.394 54.840 -0.054 0.000 0.819 136 L CB 1.259 43.292 42.059 -0.044 0.000 1.176 136 L HN 0.812 nan 8.230 nan 0.000 0.435 137 S N 2.504 118.174 115.700 -0.050 0.000 2.556 137 S HA 0.355 4.826 4.470 0.001 0.000 0.280 137 S C -0.378 174.200 174.600 -0.037 0.000 1.141 137 S CA -0.814 57.362 58.200 -0.040 0.000 0.883 137 S CB 1.254 64.426 63.200 -0.047 0.000 1.103 137 S HN 0.640 nan 8.310 nan 0.000 0.453 138 K N 1.748 122.133 120.400 -0.026 0.000 2.399 138 K HA 0.182 4.503 4.320 0.001 0.000 0.204 138 K C 1.356 177.945 176.600 -0.019 0.000 1.023 138 K CA 0.566 56.840 56.287 -0.022 0.000 1.127 138 K CB 0.604 33.094 32.500 -0.016 0.000 0.856 138 K HN 0.731 nan 8.250 nan 0.000 0.514 139 T N -1.971 112.572 114.554 -0.019 0.000 3.085 139 T HA 0.163 4.513 4.350 0.001 0.000 0.241 139 T C 0.648 175.338 174.700 -0.017 0.000 0.988 139 T CA -0.274 61.818 62.100 -0.013 0.000 1.117 139 T CB -0.018 68.847 68.868 -0.005 0.000 0.978 139 T HN -0.154 nan 8.240 nan 0.000 0.454 140 L N 3.471 124.679 121.223 -0.025 0.000 2.482 140 L HA 0.460 4.800 4.340 0.001 0.000 0.273 140 L C 0.773 177.617 176.870 -0.043 0.000 1.228 140 L CA 0.834 55.655 54.840 -0.032 0.000 0.827 140 L CB 0.586 42.612 42.059 -0.055 0.000 1.099 140 L HN 0.727 nan 8.230 nan 0.000 0.494 141 T N -2.348 112.181 114.554 -0.041 0.000 2.883 141 T HA 0.399 4.750 4.350 0.001 0.000 0.301 141 T C 0.646 175.318 174.700 -0.048 0.000 1.158 141 T CA -0.977 61.098 62.100 -0.042 0.000 1.007 141 T CB 1.266 70.119 68.868 -0.026 0.000 1.186 141 T HN 0.470 nan 8.240 nan 0.000 0.499 142 K N 0.489 120.857 120.400 -0.053 0.000 2.103 142 K HA -0.168 4.153 4.320 0.001 0.000 0.207 142 K C 1.804 178.382 176.600 -0.036 0.000 1.048 142 K CA 1.946 58.199 56.287 -0.057 0.000 0.930 142 K CB -0.180 32.286 32.500 -0.057 0.000 0.716 142 K HN 0.682 nan 8.250 nan 0.000 0.444 143 E N 1.011 121.196 120.200 -0.025 0.000 2.118 143 E HA -0.187 4.164 4.350 0.001 0.000 0.195 143 E C 1.383 177.980 176.600 -0.005 0.000 0.992 143 E CA 1.460 57.851 56.400 -0.014 0.000 0.804 143 E CB -0.069 29.625 29.700 -0.011 0.000 0.741 143 E HN 0.300 nan 8.360 nan 0.000 0.458 144 D N -0.221 120.178 120.400 -0.001 0.000 2.333 144 D HA 0.008 4.649 4.640 0.001 0.000 0.208 144 D C -0.185 176.137 176.300 0.036 0.000 0.984 144 D CA 0.396 54.405 54.000 0.016 0.000 0.873 144 D CB 0.619 41.429 40.800 0.018 0.000 0.935 144 D HN -0.007 nan 8.370 nan 0.000 0.521 145 V N 2.722 122.651 119.914 0.025 0.000 2.313 145 V HA 0.095 4.215 4.120 0.001 0.000 0.278 145 V C 0.932 177.049 176.094 0.038 0.000 1.017 145 V CA -0.484 61.853 62.300 0.062 0.000 0.823 145 V CB 1.886 33.724 31.823 0.026 0.000 1.010 145 V HN -0.160 nan 8.190 nan 0.000 0.443 146 K N 2.131 122.567 120.400 0.060 0.000 2.432 146 K HA 0.086 4.407 4.320 0.001 0.000 0.196 146 K C 0.539 177.164 176.600 0.041 0.000 1.038 146 K CA 0.246 56.554 56.287 0.034 0.000 0.986 146 K CB 0.285 32.803 32.500 0.030 0.000 0.782 146 K HN 0.655 nan 8.250 nan 0.000 0.485 147 E N 1.027 121.285 120.200 0.096 0.000 2.319 147 E HA 0.101 4.451 4.350 0.001 0.000 0.268 147 E C -0.359 176.259 176.600 0.031 0.000 1.050 147 E CA -0.516 55.955 56.400 0.119 0.000 0.878 147 E CB 0.683 30.563 29.700 0.300 0.000 1.066 147 E HN -0.279 nan 8.360 nan 0.000 0.406 148 K N 1.702 122.103 120.400 0.002 0.000 2.383 148 K HA 0.376 4.697 4.320 0.001 0.000 0.286 148 K C -1.341 175.168 176.600 -0.151 0.000 1.051 148 K CA -0.216 56.008 56.287 -0.105 0.000 0.974 148 K CB 0.235 32.677 32.500 -0.096 0.000 0.968 148 K HN 0.307 nan 8.250 nan 0.000 0.475 149 V N 6.006 125.734 119.914 -0.309 0.000 3.036 149 V HA 0.365 4.486 4.120 0.001 0.000 0.280 149 V C -1.698 174.147 176.094 -0.416 0.000 1.497 149 V CA -0.919 61.170 62.300 -0.351 0.000 0.982 149 V CB 0.879 32.417 31.823 -0.475 0.000 1.171 149 V HN 0.641 nan 8.190 nan 0.000 0.444 150 F N 5.742 125.587 119.950 -0.175 0.000 2.399 150 F HA 0.644 5.174 4.527 0.005 0.000 0.342 150 F C 0.593 176.272 175.800 -0.201 0.000 1.106 150 F CA -0.188 57.718 58.000 -0.157 0.000 1.196 150 F CB 1.121 40.045 39.000 -0.126 0.000 1.163 150 F HN 0.276 nan 8.300 nan 0.000 0.547 151 I N 4.826 125.398 120.570 0.002 0.000 2.436 151 I HA 0.472 4.643 4.170 0.001 0.000 0.289 151 I C -0.579 175.518 176.117 -0.033 0.000 1.010 151 I CA -0.777 60.475 61.300 -0.081 0.000 1.098 151 I CB 1.632 39.556 38.000 -0.127 0.000 1.266 151 I HN 0.448 nan 8.210 nan 0.000 0.434 152 I N 0.972 121.512 120.570 -0.049 0.000 2.689 152 I HA 0.541 4.712 4.170 0.001 0.000 0.299 152 I C -0.307 175.783 176.117 -0.046 0.000 1.059 152 I CA -0.687 60.586 61.300 -0.046 0.000 1.055 152 I CB 2.264 40.228 38.000 -0.061 0.000 1.243 152 I HN 0.327 nan 8.210 nan 0.000 0.425 153 D N 2.349 122.725 120.400 -0.039 0.000 2.234 153 D HA 0.015 4.656 4.640 0.001 0.000 0.205 153 D C 0.657 176.939 176.300 -0.030 0.000 0.962 153 D CA 1.284 55.265 54.000 -0.032 0.000 0.855 153 D CB 0.259 41.044 40.800 -0.025 0.000 0.951 153 D HN 0.769 nan 8.370 nan 0.000 0.500 154 S N -1.493 114.186 115.700 -0.035 0.000 2.661 154 S HA 0.280 4.751 4.470 0.001 0.000 0.268 154 S C 0.568 175.144 174.600 -0.040 0.000 1.162 154 S CA -0.759 57.422 58.200 -0.031 0.000 0.817 154 S CB 0.637 63.824 63.200 -0.022 0.000 1.141 154 S HN -0.211 nan 8.310 nan 0.000 0.477 155 I N 1.512 122.063 120.570 -0.031 0.000 2.315 155 I HA -0.087 4.084 4.170 0.001 0.000 0.248 155 I C 1.677 177.767 176.117 -0.045 0.000 1.117 155 I CA 1.541 62.820 61.300 -0.036 0.000 1.404 155 I CB -1.893 36.098 38.000 -0.015 0.000 1.071 155 I HN 0.703 nan 8.210 nan 0.000 0.419 156 D N 1.118 121.499 120.400 -0.031 0.000 2.182 156 D HA -0.198 4.443 4.640 0.001 0.000 0.201 156 D C 1.720 177.987 176.300 -0.055 0.000 0.986 156 D CA 1.176 55.157 54.000 -0.032 0.000 0.847 156 D CB -0.164 40.627 40.800 -0.016 0.000 0.942 156 D HN 0.327 nan 8.370 nan 0.000 0.467 157 D N -0.346 120.018 120.400 -0.061 0.000 2.277 157 D HA -0.057 4.584 4.640 0.001 0.000 0.208 157 D C 2.034 178.261 176.300 -0.122 0.000 0.962 157 D CA 0.142 54.095 54.000 -0.078 0.000 0.865 157 D CB 0.041 40.803 40.800 -0.063 0.000 0.939 157 D HN 0.171 nan 8.370 nan 0.000 0.510 158 L N 0.577 121.724 121.223 -0.127 0.000 2.027 158 L HA -0.131 4.209 4.340 0.001 0.000 0.206 158 L C 1.961 178.691 176.870 -0.233 0.000 1.074 158 L CA 1.259 55.992 54.840 -0.179 0.000 0.745 158 L CB -0.529 41.445 42.059 -0.142 0.000 0.898 158 L HN -0.117 nan 8.230 nan 0.000 0.433 159 L N -0.591 120.519 121.223 -0.188 0.000 1.970 159 L HA -0.243 4.098 4.340 0.001 0.000 0.212 159 L C 2.515 179.222 176.870 -0.271 0.000 1.071 159 L CA 1.968 56.667 54.840 -0.234 0.000 0.751 159 L CB -1.195 40.794 42.059 -0.117 0.000 0.889 159 L HN 0.247 nan 8.230 nan 0.000 0.432 160 L N -1.442 119.677 121.223 -0.173 0.000 1.990 160 L HA -0.281 4.059 4.340 0.001 0.000 0.213 160 L C 2.507 179.259 176.870 -0.197 0.000 1.072 160 L CA 1.106 55.859 54.840 -0.145 0.000 0.755 160 L CB -0.715 41.286 42.059 -0.095 0.000 0.889 160 L HN 0.288 nan 8.230 nan 0.000 0.432 161 L N -0.190 120.890 121.223 -0.239 0.000 2.013 161 L HA -0.239 4.101 4.340 0.001 0.000 0.212 161 L C 2.336 178.999 176.870 -0.345 0.000 1.073 161 L CA 1.810 56.461 54.840 -0.316 0.000 0.753 161 L CB -0.520 41.290 42.059 -0.414 0.000 0.890 161 L HN 0.121 nan 8.230 nan 0.000 0.432 162 L N -0.708 120.268 121.223 -0.410 0.000 2.131 162 L HA -0.235 4.105 4.340 0.001 0.000 0.210 162 L C 2.507 179.169 176.870 -0.345 0.000 1.092 162 L CA 1.399 55.974 54.840 -0.441 0.000 0.759 162 L CB -0.613 41.075 42.059 -0.619 0.000 0.903 162 L HN 0.299 nan 8.230 nan 0.000 0.435 163 K N -0.010 120.141 120.400 -0.414 0.000 2.280 163 K HA -0.152 4.168 4.320 0.001 0.000 0.202 163 K C 0.867 177.462 176.600 -0.008 0.000 1.047 163 K CA 0.857 57.022 56.287 -0.203 0.000 0.942 163 K CB 0.043 32.487 32.500 -0.094 0.000 0.739 163 K HN -0.079 nan 8.250 nan 0.000 0.457 164 K N 0.872 121.245 120.400 -0.046 0.000 3.271 164 K HA 0.230 4.551 4.320 0.001 0.000 0.192 164 K C -1.821 174.781 176.600 0.003 0.000 1.108 164 K CA -0.257 56.034 56.287 0.007 0.000 0.902 164 K CB 0.465 32.962 32.500 -0.005 0.000 0.889 164 K HN -0.072 nan 8.250 nan 0.000 0.520 165 L N -0.127 121.129 121.223 0.056 0.000 2.493 165 L HA 0.478 4.819 4.340 0.001 0.000 0.265 165 L C -1.510 175.514 176.870 0.256 0.000 0.954 165 L CA -0.532 54.359 54.840 0.084 0.000 0.844 165 L CB 1.737 43.754 42.059 -0.071 0.000 1.302 165 L HN 0.088 nan 8.230 nan 0.000 0.405 166 K N 4.588 125.101 120.400 0.188 0.000 2.285 166 K HA 0.507 4.827 4.320 0.001 0.000 0.286 166 K C -1.673 175.028 176.600 0.168 0.000 1.072 166 K CA -0.205 56.176 56.287 0.156 0.000 0.913 166 K CB 0.368 32.905 32.500 0.061 0.000 1.067 166 K HN 0.671 nan 8.250 nan 0.000 0.479 167 Y N 1.618 121.930 120.300 0.020 0.000 2.725 167 Y HA 0.228 4.782 4.550 0.006 0.000 0.333 167 Y C -0.656 175.311 175.900 0.111 0.000 1.242 167 Y CA -1.163 56.941 58.100 0.007 0.000 1.059 167 Y CB 0.221 38.688 38.460 0.011 0.000 1.306 167 Y HN 0.428 nan 8.280 nan 0.000 0.454 168 Y N 1.498 121.783 120.300 -0.026 0.000 2.226 168 Y HA 0.474 5.026 4.550 0.004 0.000 0.281 168 Y C -0.054 175.831 175.900 -0.026 0.000 1.107 168 Y CA 1.006 59.075 58.100 -0.051 0.000 1.109 168 Y CB 0.239 38.687 38.460 -0.020 0.000 1.047 168 Y HN 0.483 nan 8.280 nan 0.000 0.494 169 K N -0.648 119.776 120.400 0.039 0.000 2.352 169 K HA 0.367 4.688 4.320 0.001 0.000 0.240 169 K C -1.479 175.082 176.600 -0.064 0.000 1.017 169 K CA -0.755 55.394 56.287 -0.230 0.000 0.851 169 K CB 1.450 33.602 32.500 -0.580 0.000 1.261 169 K HN 0.208 nan 8.250 nan 0.000 0.451 170 C N 2.131 121.211 119.300 -0.366 0.000 2.293 170 C HA 0.637 5.098 4.460 0.001 0.000 0.323 170 C C -1.113 173.639 174.990 -0.397 0.000 1.240 170 C CA -0.716 58.119 59.018 -0.305 0.000 1.497 170 C CB -1.560 26.009 27.740 -0.284 0.000 2.171 170 C HN 0.545 nan 8.230 nan 0.000 0.465 171 F N 6.772 126.723 119.950 0.002 0.000 2.415 171 F HA 0.577 5.109 4.527 0.008 0.000 0.348 171 F C 0.439 176.311 175.800 0.120 0.000 1.119 171 F CA -0.873 57.180 58.000 0.090 0.000 1.069 171 F CB 1.063 40.102 39.000 0.066 0.000 1.124 171 F HN 0.318 nan 8.300 nan 0.000 0.472 172 I N 5.887 126.687 120.570 0.384 0.000 2.304 172 I HA 0.194 4.365 4.170 0.001 0.000 0.291 172 I C 0.968 177.331 176.117 0.410 0.000 1.018 172 I CA -0.186 61.295 61.300 0.301 0.000 1.260 172 I CB 0.886 39.070 38.000 0.306 0.000 1.390 172 I HN 0.686 nan 8.210 nan 0.000 0.475 173 I N 2.445 123.179 120.570 0.274 0.000 4.018 173 I HA 0.642 4.813 4.170 0.001 0.000 0.337 173 I C 0.607 176.786 176.117 0.104 0.000 1.327 173 I CA -0.069 61.416 61.300 0.309 0.000 1.100 173 I CB 0.703 38.909 38.000 0.343 0.000 1.025 173 I HN 0.576 nan 8.210 nan 0.000 0.396 174 G N 0.018 108.671 108.800 -0.245 0.000 2.358 174 G HA2 0.425 4.386 3.960 0.001 0.000 0.303 174 G HA3 0.425 4.386 3.960 0.001 0.000 0.303 174 G C -0.884 173.805 174.900 -0.352 0.000 1.537 174 G CA -0.342 44.508 45.100 -0.416 0.000 0.928 174 G HN 0.370 nan 8.290 nan 0.000 0.656 175 G N -0.791 107.820 108.800 -0.316 0.000 3.212 175 G HA2 0.793 4.753 3.960 0.001 0.000 0.188 175 G HA3 0.793 4.753 3.960 0.001 0.000 0.188 175 G C 1.531 176.288 174.900 -0.239 0.000 1.254 175 G CA 1.078 46.011 45.100 -0.280 0.000 0.957 175 G HN 1.890 nan 8.290 nan 0.000 0.596 176 A N -0.583 122.245 122.820 0.014 0.000 1.893 176 A HA -0.239 4.082 4.320 0.001 0.000 0.222 176 A C 2.235 179.839 177.584 0.034 0.000 1.309 176 A CA 2.791 54.883 52.037 0.091 0.000 0.681 176 A CB -0.917 18.125 19.000 0.069 0.000 0.842 176 A HN 0.451 nan 8.150 nan 0.000 0.468 177 Q N -0.693 119.104 119.800 -0.005 0.000 2.224 177 Q HA -0.047 4.293 4.340 0.001 0.000 0.203 177 Q C 2.269 178.258 176.000 -0.018 0.000 0.970 177 Q CA 1.375 57.175 55.803 -0.004 0.000 0.865 177 Q CB -0.842 27.893 28.738 -0.006 0.000 0.922 177 Q HN 0.562 nan 8.270 nan 0.000 0.445 178 V N -0.197 119.670 119.914 -0.077 0.000 2.453 178 V HA -0.221 3.899 4.120 0.001 0.000 0.247 178 V C 1.868 177.951 176.094 -0.019 0.000 1.048 178 V CA 1.439 63.682 62.300 -0.096 0.000 1.049 178 V CB -0.725 30.974 31.823 -0.207 0.000 0.672 178 V HN 0.316 nan 8.190 nan 0.000 0.457 179 Y N 0.108 120.405 120.300 -0.005 0.000 2.220 179 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 179 Y C 2.832 178.680 175.900 -0.087 0.000 1.129 179 Y CA 1.478 59.553 58.100 -0.043 0.000 1.161 179 Y CB -0.101 38.268 38.460 -0.151 0.000 0.997 179 Y HN 0.064 nan 8.280 nan 0.000 0.522 180 R N 0.872 121.418 120.500 0.077 0.000 2.115 180 R HA -0.179 4.162 4.340 0.001 0.000 0.230 180 R C 2.032 178.361 176.300 0.047 0.000 1.111 180 R CA 1.545 57.661 56.100 0.028 0.000 0.976 180 R CB -0.134 30.176 30.300 0.017 0.000 0.870 180 R HN 0.379 nan 8.270 nan 0.000 0.445 181 E N -0.448 119.781 120.200 0.048 0.000 2.112 181 E HA -0.121 4.230 4.350 0.001 0.000 0.190 181 E C 1.750 178.386 176.600 0.060 0.000 0.979 181 E CA 0.985 57.412 56.400 0.045 0.000 0.814 181 E CB 0.105 29.823 29.700 0.029 0.000 0.762 181 E HN 0.438 nan 8.360 nan 0.000 0.460 182 C N 0.582 119.927 119.300 0.076 0.000 2.440 182 C HA -0.052 4.408 4.460 0.001 0.000 0.278 182 C C 2.564 177.619 174.990 0.109 0.000 1.295 182 C CA 0.284 59.358 59.018 0.094 0.000 1.738 182 C CB -0.915 26.898 27.740 0.121 0.000 1.987 182 C HN 0.414 nan 8.230 nan 0.000 0.492 183 L N 1.654 122.940 121.223 0.106 0.000 1.988 183 L HA -0.138 4.202 4.340 0.001 0.000 0.207 183 L C 2.810 179.761 176.870 0.134 0.000 1.071 183 L CA 2.070 56.983 54.840 0.123 0.000 0.744 183 L CB -0.937 41.174 42.059 0.088 0.000 0.893 183 L HN 0.408 nan 8.230 nan 0.000 0.433 184 S N -0.032 115.732 115.700 0.106 0.000 2.402 184 S HA -0.229 4.242 4.470 0.001 0.000 0.233 184 S C 1.848 176.499 174.600 0.085 0.000 1.030 184 S CA 1.132 59.388 58.200 0.094 0.000 1.003 184 S CB -0.535 62.708 63.200 0.072 0.000 0.813 184 S HN 0.397 nan 8.310 nan 0.000 0.477 185 R N 1.469 122.018 120.500 0.082 0.000 2.356 185 R HA 0.269 4.610 4.340 0.001 0.000 0.234 185 R C -0.323 176.026 176.300 0.083 0.000 0.929 185 R CA 0.084 56.228 56.100 0.072 0.000 1.084 185 R CB -0.618 29.718 30.300 0.061 0.000 1.105 185 R HN 0.558 nan 8.270 nan 0.000 0.515 186 N N 0.870 119.632 118.700 0.104 0.000 2.699 186 N HA -0.199 4.541 4.740 0.001 0.000 0.256 186 N C -0.317 175.258 175.510 0.108 0.000 0.993 186 N CA -0.031 53.088 53.050 0.115 0.000 0.759 186 N CB -0.650 37.887 38.487 0.083 0.000 0.906 186 N HN 0.267 nan 8.380 nan 0.000 0.541 187 L N 0.079 121.374 121.223 0.121 0.000 2.872 187 L HA 0.302 4.643 4.340 0.001 0.000 0.245 187 L C -0.252 176.705 176.870 0.146 0.000 1.211 187 L CA -0.036 54.870 54.840 0.112 0.000 1.013 187 L CB 0.338 42.450 42.059 0.089 0.000 1.326 187 L HN 0.250 nan 8.230 nan 0.000 0.525 188 I N 0.103 120.796 120.570 0.206 0.000 2.411 188 I HA 0.201 4.371 4.170 0.001 0.000 0.284 188 I C 0.742 177.074 176.117 0.359 0.000 1.012 188 I CA -0.260 61.212 61.300 0.287 0.000 1.119 188 I CB 1.679 39.854 38.000 0.292 0.000 1.261 188 I HN -0.047 nan 8.210 nan 0.000 0.448 189 K N 4.497 125.108 120.400 0.352 0.000 2.067 189 K HA 0.122 4.443 4.320 0.001 0.000 0.203 189 K C 0.392 177.199 176.600 0.345 0.000 1.048 189 K CA 1.515 57.991 56.287 0.315 0.000 0.954 189 K CB 0.460 33.185 32.500 0.375 0.000 0.737 189 K HN 0.602 nan 8.250 nan 0.000 0.444 190 Q N -0.630 119.385 119.800 0.359 0.000 2.456 190 Q HA 0.486 4.827 4.340 0.001 0.000 0.283 190 Q C -1.252 174.862 176.000 0.189 0.000 1.084 190 Q CA -0.724 55.176 55.803 0.163 0.000 0.801 190 Q CB 2.703 31.279 28.738 -0.269 0.000 1.434 190 Q HN 0.035 nan 8.270 nan 0.000 0.419 191 I N 1.832 122.440 120.570 0.063 0.000 2.439 191 I HA 0.270 4.441 4.170 0.001 0.000 0.285 191 I C -1.322 174.850 176.117 0.092 0.000 1.021 191 I CA -0.618 60.721 61.300 0.066 0.000 1.091 191 I CB 1.083 38.944 38.000 -0.232 0.000 1.242 191 I HN 0.546 nan 8.210 nan 0.000 0.439 192 Y N 6.197 126.637 120.300 0.232 0.000 2.600 192 Y HA 0.245 4.794 4.550 -0.002 0.000 0.351 192 Y C -0.249 175.800 175.900 0.247 0.000 1.042 192 Y CA -0.232 58.027 58.100 0.265 0.000 1.333 192 Y CB 0.359 38.990 38.460 0.285 0.000 1.172 192 Y HN 0.401 nan 8.280 nan 0.000 0.517 193 F N 3.023 123.064 119.950 0.153 0.000 2.361 193 F HA 0.377 4.904 4.527 -0.000 0.000 0.364 193 F C 0.105 175.890 175.800 -0.025 0.000 1.117 193 F CA -0.744 57.275 58.000 0.031 0.000 1.071 193 F CB 0.696 39.733 39.000 0.062 0.000 1.188 193 F HN 0.200 nan 8.300 nan 0.000 0.464 194 T N 6.510 120.967 114.554 -0.161 0.000 2.806 194 T HA 0.390 4.741 4.350 0.001 0.000 0.290 194 T C -0.061 174.397 174.700 -0.404 0.000 0.966 194 T CA -0.576 61.378 62.100 -0.243 0.000 1.060 194 T CB 0.525 69.281 68.868 -0.185 0.000 0.927 194 T HN 0.439 nan 8.240 nan 0.000 0.485 195 R N 3.094 123.338 120.500 -0.428 0.000 2.272 195 R HA 0.353 4.693 4.340 0.001 0.000 0.323 195 R C -0.440 175.615 176.300 -0.410 0.000 1.002 195 R CA -0.772 54.999 56.100 -0.549 0.000 0.900 195 R CB 0.716 30.377 30.300 -1.066 0.000 1.151 195 R HN 0.469 nan 8.270 nan 0.000 0.507 196 I N 2.620 123.037 120.570 -0.256 0.000 2.452 196 I HA 0.004 4.175 4.170 0.001 0.000 0.287 196 I C 0.609 176.819 176.117 0.155 0.000 1.079 196 I CA -0.067 61.086 61.300 -0.245 0.000 1.387 196 I CB 0.425 38.036 38.000 -0.648 0.000 1.404 196 I HN 0.463 nan 8.210 nan 0.000 0.522 197 N N 6.006 124.781 118.700 0.125 0.000 2.968 197 N HA 0.335 5.076 4.740 0.001 0.000 0.271 197 N C -0.040 175.548 175.510 0.129 0.000 1.174 197 N CA 0.072 53.249 53.050 0.212 0.000 1.096 197 N CB 0.671 39.240 38.487 0.138 0.000 1.403 197 N HN 0.895 nan 8.380 nan 0.000 0.522 198 G N -0.618 108.280 108.800 0.163 0.000 2.667 198 G HA2 0.560 4.520 3.960 0.001 0.000 0.294 198 G HA3 0.560 4.520 3.960 0.001 0.000 0.294 198 G C -1.609 173.241 174.900 -0.084 0.000 1.467 198 G CA -0.571 44.534 45.100 0.009 0.000 0.852 198 G HN 0.329 nan 8.290 nan 0.000 0.521 199 A N 0.408 123.017 122.820 -0.352 0.000 2.301 199 A HA 0.878 5.199 4.320 0.001 0.000 0.298 199 A C -1.261 176.032 177.584 -0.486 0.000 1.185 199 A CA -0.327 51.566 52.037 -0.239 0.000 0.830 199 A CB 0.345 19.245 19.000 -0.166 0.000 1.112 199 A HN 0.761 nan 8.150 nan 0.000 0.508 200 Y N 0.970 121.331 120.300 0.102 0.000 2.571 200 Y HA 0.458 5.009 4.550 0.001 0.000 0.341 200 Y C -2.625 173.327 175.900 0.088 0.000 1.076 200 Y CA -2.306 55.857 58.100 0.105 0.000 1.029 200 Y CB 1.978 40.536 38.460 0.164 0.000 1.308 200 Y HN 0.447 nan 8.280 nan 0.000 0.461 201 P HA 0.256 nan 4.420 nan 0.000 0.276 201 P C -1.027 176.339 177.300 0.110 0.000 1.230 201 P CA 0.084 63.264 63.100 0.133 0.000 0.776 201 P CB 0.506 32.257 31.700 0.086 0.000 0.888 202 C N 2.324 121.684 119.300 0.099 0.000 2.802 202 C HA 0.451 4.912 4.460 0.001 0.000 0.307 202 C C 0.582 175.484 174.990 -0.147 0.000 1.222 202 C CA -0.116 58.870 59.018 -0.053 0.000 1.580 202 C CB 1.841 29.557 27.740 -0.040 0.000 2.119 202 C HN 0.689 nan 8.230 nan 0.000 0.479 203 D N -0.694 119.488 120.400 -0.363 0.000 2.486 203 D HA 0.188 4.829 4.640 0.001 0.000 0.243 203 D C -0.349 175.666 176.300 -0.474 0.000 1.146 203 D CA 0.205 54.043 54.000 -0.270 0.000 0.821 203 D CB 0.141 40.879 40.800 -0.104 0.000 1.201 203 D HN 0.249 nan 8.370 nan 0.000 0.525 204 V N 1.158 120.638 119.914 -0.723 0.000 2.588 204 V HA 0.579 4.700 4.120 0.001 0.000 0.304 204 V C -1.173 174.464 176.094 -0.762 0.000 1.042 204 V CA -0.705 61.285 62.300 -0.517 0.000 0.877 204 V CB 1.612 33.311 31.823 -0.206 0.000 0.996 204 V HN -0.016 nan 8.190 nan 0.000 0.425 205 F N 2.746 122.775 119.950 0.131 0.000 2.611 205 F HA 0.592 5.120 4.527 0.001 0.000 0.324 205 F C -0.310 175.637 175.800 0.245 0.000 1.061 205 F CA -1.002 57.112 58.000 0.191 0.000 0.954 205 F CB 1.325 40.421 39.000 0.160 0.000 1.301 205 F HN 0.376 nan 8.300 nan 0.000 0.482 206 F N 4.683 124.845 119.950 0.352 0.000 2.484 206 F HA 0.381 4.907 4.527 -0.000 0.000 0.360 206 F C -1.843 174.120 175.800 0.271 0.000 1.101 206 F CA -2.259 55.907 58.000 0.276 0.000 1.251 206 F CB 0.297 39.461 39.000 0.274 0.000 1.132 206 F HN 0.160 nan 8.300 nan 0.000 0.570 207 P HA 0.096 nan 4.420 nan 0.000 0.272 207 P C -1.473 175.862 177.300 0.058 0.000 1.230 207 P CA -0.348 62.681 63.100 -0.119 0.000 0.788 207 P CB 0.660 32.247 31.700 -0.189 0.000 0.949 208 E N 1.527 121.783 120.200 0.094 0.000 2.277 208 E HA 0.556 4.907 4.350 0.001 0.000 0.274 208 E C -0.270 176.410 176.600 0.132 0.000 1.022 208 E CA -0.507 55.938 56.400 0.075 0.000 0.853 208 E CB 0.093 29.788 29.700 -0.010 0.000 1.086 208 E HN 0.418 nan 8.360 nan 0.000 0.397 209 F N -1.701 118.262 119.950 0.022 0.000 2.629 209 F HA 0.468 4.996 4.527 0.003 0.000 0.316 209 F C -0.348 175.491 175.800 0.065 0.000 1.081 209 F CA -1.815 56.207 58.000 0.037 0.000 0.954 209 F CB 0.942 39.947 39.000 0.008 0.000 1.337 209 F HN 0.247 nan 8.300 nan 0.000 0.474 210 D N 2.176 122.719 120.400 0.238 0.000 2.385 210 D HA 0.015 4.655 4.640 0.001 0.000 0.260 210 D C 1.061 177.507 176.300 0.243 0.000 1.326 210 D CA 0.455 54.553 54.000 0.165 0.000 1.023 210 D CB 0.430 41.349 40.800 0.199 0.000 1.083 210 D HN 0.553 nan 8.370 nan 0.000 0.517 211 E N 1.601 121.786 120.200 -0.025 0.000 2.171 211 E HA -0.208 4.143 4.350 0.001 0.000 0.197 211 E C 1.926 178.642 176.600 0.194 0.000 0.997 211 E CA 1.110 57.526 56.400 0.025 0.000 0.810 211 E CB -0.291 29.336 29.700 -0.122 0.000 0.738 211 E HN 0.610 nan 8.360 nan 0.000 0.467 212 S N 1.532 117.306 115.700 0.124 0.000 2.383 212 S HA -0.209 4.262 4.470 0.001 0.000 0.229 212 S C 1.772 176.434 174.600 0.104 0.000 1.030 212 S CA 1.466 59.727 58.200 0.101 0.000 1.002 212 S CB -0.507 62.728 63.200 0.059 0.000 0.829 212 S HN 0.507 nan 8.310 nan 0.000 0.467 213 E N -0.214 120.057 120.200 0.118 0.000 2.494 213 E HA 0.198 4.549 4.350 0.001 0.000 0.193 213 E C -0.700 175.759 176.600 -0.234 0.000 1.074 213 E CA -0.141 56.235 56.400 -0.041 0.000 0.867 213 E CB -0.259 29.389 29.700 -0.086 0.000 0.924 213 E HN 0.595 nan 8.360 nan 0.000 0.502 214 F N 1.993 122.038 119.950 0.157 0.000 2.539 214 F HA 0.365 4.894 4.527 0.003 0.000 0.328 214 F C -0.210 175.730 175.800 0.233 0.000 1.148 214 F CA -1.145 56.971 58.000 0.194 0.000 0.940 214 F CB 1.703 40.843 39.000 0.234 0.000 1.194 214 F HN -0.100 nan 8.300 nan 0.000 0.438 215 R N 1.931 122.620 120.500 0.316 0.000 2.532 215 R HA 0.758 5.099 4.340 0.001 0.000 0.295 215 R C -1.439 174.972 176.300 0.185 0.000 0.968 215 R CA -0.951 55.282 56.100 0.221 0.000 0.916 215 R CB 1.430 31.789 30.300 0.099 0.000 1.124 215 R HN 0.329 nan 8.270 nan 0.000 0.463 216 V N 3.145 123.094 119.914 0.060 0.000 2.425 216 V HA 0.002 4.122 4.120 0.001 0.000 0.276 216 V C 1.226 177.243 176.094 -0.129 0.000 1.017 216 V CA 0.650 62.824 62.300 -0.211 0.000 1.062 216 V CB 0.690 32.334 31.823 -0.299 0.000 0.997 216 V HN 1.101 nan 8.190 nan 0.000 0.476 217 T N 0.035 114.508 114.554 -0.135 0.000 3.054 217 T HA 0.236 4.586 4.350 0.001 0.000 0.255 217 T C 0.545 175.190 174.700 -0.092 0.000 1.035 217 T CA -0.073 61.976 62.100 -0.084 0.000 0.941 217 T CB 0.344 69.179 68.868 -0.055 0.000 1.026 217 T HN 0.448 nan 8.240 nan 0.000 0.533 218 S N 0.452 116.072 115.700 -0.134 0.000 2.649 218 S HA 0.599 5.070 4.470 0.001 0.000 0.274 218 S C -1.288 173.253 174.600 -0.099 0.000 1.176 218 S CA -0.603 57.544 58.200 -0.088 0.000 0.988 218 S CB 1.929 65.088 63.200 -0.069 0.000 1.071 218 S HN 0.221 nan 8.310 nan 0.000 0.478 219 V N 3.850 123.732 119.914 -0.054 0.000 2.357 219 V HA 0.478 4.598 4.120 0.001 0.000 0.281 219 V C 0.480 176.583 176.094 0.015 0.000 1.015 219 V CA -0.742 61.530 62.300 -0.047 0.000 0.827 219 V CB 1.218 33.004 31.823 -0.063 0.000 1.018 219 V HN 0.898 nan 8.190 nan 0.000 0.432 220 S N 3.392 119.132 115.700 0.068 0.000 2.634 220 S HA 0.468 4.939 4.470 0.001 0.000 0.261 220 S C 0.041 174.726 174.600 0.142 0.000 1.271 220 S CA -0.246 58.051 58.200 0.161 0.000 0.985 220 S CB 1.472 64.860 63.200 0.313 0.000 0.968 220 S HN 0.674 nan 8.310 nan 0.000 0.568 221 E N -0.336 119.974 120.200 0.182 0.000 2.397 221 E HA 0.401 4.752 4.350 0.001 0.000 0.254 221 E C -0.601 176.041 176.600 0.070 0.000 1.231 221 E CA -0.383 56.042 56.400 0.041 0.000 0.954 221 E CB 0.630 30.276 29.700 -0.090 0.000 1.024 221 E HN 0.520 nan 8.360 nan 0.000 0.481 222 V N 1.983 121.860 119.914 -0.061 0.000 2.834 222 V HA 0.162 4.283 4.120 0.001 0.000 0.301 222 V C -0.626 175.390 176.094 -0.131 0.000 1.066 222 V CA 0.112 62.396 62.300 -0.027 0.000 1.052 222 V CB 0.252 32.042 31.823 -0.056 0.000 1.021 222 V HN 0.513 nan 8.190 nan 0.000 0.480 223 Y N 1.675 121.911 120.300 -0.107 0.000 2.602 223 Y HA 0.468 5.019 4.550 0.001 0.000 0.342 223 Y C 0.070 175.927 175.900 -0.071 0.000 1.029 223 Y CA -1.167 56.896 58.100 -0.062 0.000 1.080 223 Y CB 1.881 40.319 38.460 -0.036 0.000 1.284 223 Y HN 0.644 nan 8.280 nan 0.000 0.485 224 N N -0.133 118.642 118.700 0.125 0.000 2.346 224 N HA 0.449 5.190 4.740 0.001 0.000 0.289 224 N C -1.701 173.851 175.510 0.071 0.000 1.027 224 N CA -0.262 52.824 53.050 0.060 0.000 0.864 224 N CB 1.248 39.751 38.487 0.028 0.000 1.370 224 N HN 0.459 nan 8.380 nan 0.000 0.481 225 S N 3.280 119.006 115.700 0.044 0.000 2.399 225 S HA 0.257 4.728 4.470 0.001 0.000 0.215 225 S C -0.939 173.688 174.600 0.046 0.000 1.456 225 S CA -0.483 57.744 58.200 0.046 0.000 1.199 225 S CB -0.491 62.724 63.200 0.025 0.000 1.063 225 S HN 0.697 nan 8.310 nan 0.000 0.476 226 K N 2.456 122.884 120.400 0.047 0.000 3.372 226 K HA -0.192 4.128 4.320 0.001 0.000 0.272 226 K C 0.945 177.570 176.600 0.043 0.000 1.037 226 K CA 0.550 56.864 56.287 0.046 0.000 0.777 226 K CB -1.857 30.676 32.500 0.055 0.000 1.347 226 K HN 1.219 nan 8.250 nan 0.000 0.460 227 G N -0.842 107.978 108.800 0.033 0.000 2.284 227 G HA2 -0.356 3.604 3.960 0.001 0.000 0.261 227 G HA3 -0.356 3.604 3.960 0.001 0.000 0.261 227 G C 0.214 175.130 174.900 0.027 0.000 0.997 227 G CA 0.763 45.879 45.100 0.026 0.000 0.621 227 G HN 0.413 nan 8.290 nan 0.000 0.534 228 T N 2.675 117.250 114.554 0.036 0.000 2.727 228 T HA 0.543 4.894 4.350 0.001 0.000 0.298 228 T C 0.744 175.448 174.700 0.007 0.000 0.942 228 T CA 0.423 62.545 62.100 0.037 0.000 0.997 228 T CB 1.280 70.191 68.868 0.071 0.000 0.917 228 T HN 0.785 nan 8.240 nan 0.000 0.487 229 T N 2.206 116.761 114.554 0.002 0.000 2.849 229 T HA 0.764 5.114 4.350 0.001 0.000 0.284 229 T C -0.073 174.584 174.700 -0.072 0.000 1.004 229 T CA -0.895 61.193 62.100 -0.019 0.000 1.021 229 T CB 0.471 69.335 68.868 -0.007 0.000 1.013 229 T HN 0.700 nan 8.240 nan 0.000 0.527 230 L N -1.645 119.503 121.223 -0.126 0.000 2.940 230 L HA 0.859 5.200 4.340 0.001 0.000 0.270 230 L C -2.207 174.427 176.870 -0.394 0.000 1.030 230 L CA -1.279 53.384 54.840 -0.295 0.000 0.928 230 L CB 2.001 43.806 42.059 -0.423 0.000 1.506 230 L HN 0.851 nan 8.230 nan 0.000 0.405 231 D N -0.497 119.524 120.400 -0.633 0.000 2.643 231 D HA 0.625 5.266 4.640 0.001 0.000 0.283 231 D C -1.511 174.240 176.300 -0.914 0.000 1.242 231 D CA -0.356 53.255 54.000 -0.650 0.000 0.863 231 D CB 1.412 42.066 40.800 -0.243 0.000 1.382 231 D HN 0.464 nan 8.370 nan 0.000 0.444 232 F N -0.314 119.480 119.950 -0.260 0.000 2.507 232 F HA 0.536 5.064 4.527 0.001 0.000 0.328 232 F C -0.235 175.473 175.800 -0.152 0.000 1.136 232 F CA -0.769 57.043 58.000 -0.313 0.000 0.930 232 F CB 1.688 40.299 39.000 -0.649 0.000 1.166 232 F HN 0.076 nan 8.300 nan 0.000 0.436 233 L N 3.149 124.404 121.223 0.053 0.000 2.313 233 L HA 0.905 5.246 4.340 0.001 0.000 0.268 233 L C -0.867 175.956 176.870 -0.078 0.000 1.010 233 L CA -1.360 53.432 54.840 -0.080 0.000 0.814 233 L CB 2.187 44.114 42.059 -0.221 0.000 1.304 233 L HN 0.266 nan 8.230 nan 0.000 0.441 234 V N 0.634 120.386 119.914 -0.269 0.000 2.612 234 V HA 0.382 4.503 4.120 0.001 0.000 0.301 234 V C -1.352 174.558 176.094 -0.306 0.000 1.059 234 V CA -0.659 61.462 62.300 -0.298 0.000 0.886 234 V CB 1.707 33.301 31.823 -0.382 0.000 1.007 234 V HN 0.412 nan 8.190 nan 0.000 0.426 235 Y N 1.389 121.627 120.300 -0.104 0.000 2.420 235 Y HA 0.730 5.279 4.550 -0.001 0.000 0.334 235 Y C 0.650 176.619 175.900 0.116 0.000 1.094 235 Y CA -0.647 57.482 58.100 0.049 0.000 1.126 235 Y CB 2.252 40.778 38.460 0.110 0.000 1.217 235 Y HN 0.541 nan 8.280 nan 0.000 0.462 236 S N 1.663 117.550 115.700 0.313 0.000 2.532 236 S HA 0.283 4.754 4.470 0.001 0.000 0.299 236 S C -0.707 173.936 174.600 0.071 0.000 1.105 236 S CA -1.200 57.104 58.200 0.172 0.000 1.018 236 S CB 1.117 64.340 63.200 0.038 0.000 1.021 236 S HN 0.521 nan 8.310 nan 0.000 0.483 237 K N 3.278 123.600 120.400 -0.130 0.000 2.250 237 K HA 0.281 4.602 4.320 0.001 0.000 0.277 237 K C -0.686 175.778 176.600 -0.227 0.000 1.091 237 K CA 0.198 56.174 56.287 -0.518 0.000 1.046 237 K CB -0.357 31.835 32.500 -0.513 0.000 0.982 237 K HN 0.360 nan 8.250 nan 0.000 0.429 238 V N 0.000 119.810 119.914 -0.173 0.000 2.409 238 V HA 0.000 4.121 4.120 0.001 0.000 0.244 238 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 238 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556