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 1wsj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKXXAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 L N 2.300 123.540 121.223 0.029 0.000 0.685 2 L HA -0.091 4.249 4.340 0.000 0.000 0.366 2 L C -0.794 176.096 176.870 0.033 0.000 1.004 2 L CA 0.870 55.727 54.840 0.028 0.000 1.217 2 L CB -0.572 41.505 42.059 0.030 0.000 0.449 2 L HN 0.383 nan 8.230 nan 0.000 0.269 3 K N 2.630 123.025 120.400 -0.008 0.000 2.401 3 K HA 0.271 4.591 4.320 0.000 0.000 0.278 3 K C 0.044 176.635 176.600 -0.015 0.000 1.018 3 K CA -0.302 55.964 56.287 -0.035 0.000 0.981 3 K CB 0.573 32.817 32.500 -0.426 0.000 0.933 3 K HN 0.540 nan 8.250 nan 0.000 0.477 4 Q N 2.856 122.719 119.800 0.106 0.000 2.372 4 Q HA 0.282 4.622 4.340 0.000 0.000 0.259 4 Q C -1.394 174.662 176.000 0.094 0.000 0.993 4 Q CA -0.625 55.209 55.803 0.052 0.000 0.854 4 Q CB 1.167 29.938 28.738 0.054 0.000 1.231 4 Q HN 0.334 nan 8.270 nan 0.000 0.462 5 V N 3.499 123.396 119.914 -0.029 0.000 2.581 5 V HA 0.363 4.484 4.120 0.000 0.000 0.303 5 V C -0.381 175.648 176.094 -0.109 0.000 1.041 5 V CA -0.810 61.475 62.300 -0.025 0.000 0.907 5 V CB 1.834 33.583 31.823 -0.123 0.000 0.994 5 V HN 0.793 nan 8.190 nan 0.000 0.442 6 E N 3.214 123.365 120.200 -0.081 0.000 2.227 6 E HA 0.617 4.967 4.350 0.000 0.000 0.282 6 E C -1.277 175.135 176.600 -0.314 0.000 1.015 6 E CA -0.335 55.923 56.400 -0.236 0.000 0.823 6 E CB 1.247 30.880 29.700 -0.111 0.000 1.081 6 E HN 0.534 nan 8.360 nan 0.000 0.396 7 I N 4.294 124.537 120.570 -0.545 0.000 2.582 7 I HA 0.353 4.523 4.170 0.000 0.000 0.292 7 I C -1.145 174.624 176.117 -0.581 0.000 1.066 7 I CA -0.755 60.307 61.300 -0.397 0.000 1.053 7 I CB 1.268 39.093 38.000 -0.293 0.000 1.241 7 I HN 0.443 nan 8.210 nan 0.000 0.421 8 F N 3.060 123.009 119.950 -0.002 0.000 2.529 8 F HA 0.644 5.171 4.527 0.000 0.000 0.320 8 F C 0.309 176.143 175.800 0.057 0.000 1.118 8 F CA -0.601 57.415 58.000 0.026 0.000 0.915 8 F CB 2.368 41.397 39.000 0.048 0.000 1.161 8 F HN 0.360 nan 8.300 nan 0.000 0.445 9 T N -1.060 113.632 114.554 0.230 0.000 2.883 9 T HA 0.772 5.122 4.350 0.000 0.000 0.301 9 T C -1.803 173.015 174.700 0.196 0.000 1.158 9 T CA -0.664 61.552 62.100 0.192 0.000 1.007 9 T CB 2.698 71.646 68.868 0.133 0.000 1.186 9 T HN 0.523 nan 8.240 nan 0.000 0.499 10 D N -1.224 119.293 120.400 0.194 0.000 2.722 10 D HA 0.588 5.228 4.640 0.000 0.000 0.231 10 D C -0.934 175.481 176.300 0.191 0.000 1.218 10 D CA -0.018 54.089 54.000 0.177 0.000 0.753 10 D CB 1.897 42.789 40.800 0.154 0.000 1.471 10 D HN 1.100 nan 8.370 nan 0.000 0.455 11 G N 0.387 109.285 108.800 0.163 0.000 2.667 11 G HA2 0.637 4.597 3.960 0.000 0.000 0.298 11 G HA3 0.637 4.597 3.960 0.000 0.000 0.298 11 G C -1.216 173.752 174.900 0.113 0.000 1.377 11 G CA -0.420 44.778 45.100 0.163 0.000 0.964 11 G HN 0.317 nan 8.290 nan 0.000 0.493 12 S N -1.280 114.478 115.700 0.097 0.000 2.627 12 S HA 0.757 5.227 4.470 0.000 0.000 0.283 12 S C -1.380 173.249 174.600 0.047 0.000 1.127 12 S CA -0.618 57.620 58.200 0.063 0.000 0.863 12 S CB 1.930 65.163 63.200 0.055 0.000 1.121 12 S HN 1.083 nan 8.310 nan 0.000 0.479 13 C N 2.211 121.527 119.300 0.027 0.000 2.642 13 C HA 0.475 4.935 4.460 0.000 0.000 0.344 13 C C 0.624 175.616 174.990 0.003 0.000 1.110 13 C CA -0.578 58.447 59.018 0.010 0.000 1.298 13 C CB -0.302 27.434 27.740 -0.007 0.000 1.827 13 C HN 0.994 nan 8.230 nan 0.000 0.467 14 L N 4.496 125.718 121.223 -0.001 0.000 2.610 14 L HA 0.317 4.657 4.340 0.000 0.000 0.232 14 L C 1.295 178.160 176.870 -0.009 0.000 1.149 14 L CA 1.000 55.838 54.840 -0.003 0.000 0.872 14 L CB -0.632 41.424 42.059 -0.004 0.000 0.992 14 L HN 0.903 nan 8.230 nan 0.000 0.447 15 G N -0.811 107.979 108.800 -0.017 0.000 2.606 15 G HA2 0.305 4.265 3.960 0.000 0.000 0.300 15 G HA3 0.305 4.265 3.960 0.000 0.000 0.300 15 G C -1.696 173.190 174.900 -0.024 0.000 1.360 15 G CA -0.529 44.559 45.100 -0.020 0.000 0.783 15 G HN -0.047 nan 8.290 nan 0.000 0.484 16 N N 0.951 119.641 118.700 -0.016 0.000 2.710 16 N HA 0.443 5.183 4.740 0.000 0.000 0.244 16 N C -2.196 173.323 175.510 0.015 0.000 1.321 16 N CA -0.844 52.203 53.050 -0.004 0.000 0.758 16 N CB 1.284 39.774 38.487 0.004 0.000 1.284 16 N HN 0.542 nan 8.380 nan 0.000 0.530 17 P HA 0.737 nan 4.420 nan 0.000 0.278 17 P C -0.063 177.176 177.300 -0.102 0.000 1.266 17 P CA -0.326 62.721 63.100 -0.090 0.000 0.807 17 P CB 1.615 33.192 31.700 -0.205 0.000 1.094 18 G N -0.341 108.377 108.800 -0.138 0.000 2.430 18 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 18 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 18 G C -3.435 171.418 174.900 -0.079 0.000 1.330 18 G CA -0.892 44.155 45.100 -0.089 0.000 0.813 18 G HN 0.272 nan 8.290 nan 0.000 0.487 19 P HA 0.443 nan 4.420 nan 0.000 0.271 19 P C 0.270 177.575 177.300 0.008 0.000 1.226 19 P CA 0.468 63.561 63.100 -0.011 0.000 0.765 19 P CB 1.425 33.118 31.700 -0.010 0.000 0.835 20 G N 1.509 110.337 108.800 0.047 0.000 2.949 20 G HA2 0.815 4.775 3.960 0.000 0.000 0.285 20 G HA3 0.815 4.775 3.960 0.000 0.000 0.285 20 G C -1.033 173.941 174.900 0.123 0.000 1.395 20 G CA -0.960 44.179 45.100 0.065 0.000 0.901 20 G HN 0.641 nan 8.290 nan 0.000 0.519 21 G N -1.913 106.960 108.800 0.123 0.000 2.576 21 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 21 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 21 G C -1.667 173.322 174.900 0.150 0.000 1.442 21 G CA -0.309 44.855 45.100 0.105 0.000 0.792 21 G HN 1.403 nan 8.290 nan 0.000 0.491 22 Y N -1.485 118.906 120.300 0.152 0.000 2.634 22 Y HA 0.894 5.444 4.550 0.000 0.000 0.340 22 Y C 0.079 176.055 175.900 0.125 0.000 1.058 22 Y CA -1.685 56.492 58.100 0.128 0.000 1.081 22 Y CB 1.810 40.350 38.460 0.133 0.000 1.295 22 Y HN 1.035 nan 8.280 nan 0.000 0.487 23 G N 0.136 109.182 108.800 0.410 0.000 2.731 23 G HA2 0.754 4.714 3.960 0.000 0.000 0.298 23 G HA3 0.754 4.714 3.960 0.000 0.000 0.298 23 G C -2.049 173.060 174.900 0.349 0.000 1.424 23 G CA -0.556 44.731 45.100 0.311 0.000 1.029 23 G HN 1.200 nan 8.290 nan 0.000 0.518 24 A N 1.660 124.702 122.820 0.370 0.000 2.486 24 A HA 0.853 5.173 4.320 0.000 0.000 0.300 24 A C -1.183 176.615 177.584 0.357 0.000 1.048 24 A CA -0.555 51.677 52.037 0.325 0.000 0.696 24 A CB 1.341 20.496 19.000 0.258 0.000 1.278 24 A HN 0.723 nan 8.150 nan 0.000 0.405 25 I N 2.051 122.819 120.570 0.331 0.000 2.498 25 I HA 0.434 4.604 4.170 0.000 0.000 0.290 25 I C -0.901 175.424 176.117 0.347 0.000 1.032 25 I CA -0.508 60.989 61.300 0.328 0.000 1.073 25 I CB 1.946 40.105 38.000 0.264 0.000 1.251 25 I HN 0.654 nan 8.210 nan 0.000 0.426 26 L N 6.752 128.155 121.223 0.301 0.000 2.333 26 L HA 0.607 4.947 4.340 0.000 0.000 0.280 26 L C -0.872 176.122 176.870 0.206 0.000 1.004 26 L CA -0.454 54.517 54.840 0.218 0.000 0.820 26 L CB 1.186 43.392 42.059 0.245 0.000 1.247 26 L HN 0.615 nan 8.230 nan 0.000 0.416 27 R N 4.112 124.725 120.500 0.189 0.000 2.561 27 R HA 0.407 4.747 4.340 0.000 0.000 0.297 27 R C -2.154 174.273 176.300 0.212 0.000 0.969 27 R CA -0.675 55.540 56.100 0.192 0.000 0.879 27 R CB 2.213 32.649 30.300 0.226 0.000 1.178 27 R HN 0.623 nan 8.270 nan 0.000 0.445 28 Y N 2.858 123.181 120.300 0.039 0.000 2.362 28 Y HA 0.225 4.775 4.550 0.000 0.000 0.326 28 Y C -0.586 175.326 175.900 0.020 0.000 1.083 28 Y CA -0.808 57.303 58.100 0.019 0.000 1.073 28 Y CB 1.062 39.529 38.460 0.013 0.000 1.211 28 Y HN 0.712 nan 8.280 nan 0.000 0.433 29 R N 4.728 124.934 120.500 -0.490 0.000 3.092 29 R HA -0.250 4.090 4.340 0.000 0.000 0.245 29 R C 1.114 177.294 176.300 -0.200 0.000 0.881 29 R CA 1.299 57.133 56.100 -0.443 0.000 0.614 29 R CB -1.620 28.236 30.300 -0.740 0.000 1.128 29 R HN 1.511 nan 8.270 nan 0.000 0.483 30 G N -0.435 108.307 108.800 -0.096 0.000 2.990 30 G HA2 -0.405 3.555 3.960 0.000 0.000 0.225 30 G HA3 -0.405 3.555 3.960 0.000 0.000 0.225 30 G C 0.417 175.312 174.900 -0.008 0.000 1.304 30 G CA 0.443 45.517 45.100 -0.043 0.000 0.816 30 G HN 0.392 nan 8.290 nan 0.000 0.528 31 R N 2.152 122.651 120.500 -0.002 0.000 2.784 31 R HA 0.497 4.837 4.340 0.000 0.000 0.266 31 R C 0.248 176.589 176.300 0.068 0.000 1.044 31 R CA 0.592 56.714 56.100 0.036 0.000 1.151 31 R CB 0.595 30.931 30.300 0.059 0.000 1.037 31 R HN 0.731 nan 8.270 nan 0.000 0.478 32 E N 1.235 121.471 120.200 0.060 0.000 2.304 32 E HA 0.254 4.604 4.350 0.000 0.000 0.277 32 E C -1.419 175.207 176.600 0.044 0.000 0.898 32 E CA -0.535 55.909 56.400 0.074 0.000 0.764 32 E CB 1.343 31.077 29.700 0.058 0.000 1.216 32 E HN 0.311 nan 8.360 nan 0.000 0.419 33 K N 2.134 122.572 120.400 0.063 0.000 2.270 33 K HA 0.488 4.808 4.320 0.000 0.000 0.255 33 K C -1.025 175.533 176.600 -0.070 0.000 0.936 33 K CA -0.771 55.489 56.287 -0.045 0.000 0.809 33 K CB 2.230 34.721 32.500 -0.015 0.000 1.131 33 K HN 0.357 nan 8.250 nan 0.000 0.427 34 T N 2.268 116.670 114.554 -0.253 0.000 2.855 34 T HA 0.573 4.923 4.350 0.000 0.000 0.281 34 T C -0.984 173.468 174.700 -0.413 0.000 1.007 34 T CA -0.510 61.498 62.100 -0.153 0.000 1.009 34 T CB 0.387 69.208 68.868 -0.077 0.000 0.983 34 T HN 0.257 nan 8.240 nan 0.000 0.455 35 F N 1.149 121.170 119.950 0.118 0.000 2.556 35 F HA 0.691 5.218 4.527 0.000 0.000 0.314 35 F C 0.361 176.278 175.800 0.195 0.000 1.106 35 F CA -0.669 57.435 58.000 0.174 0.000 0.911 35 F CB 2.364 41.502 39.000 0.230 0.000 1.190 35 F HN 0.514 nan 8.300 nan 0.000 0.448 36 S N 2.007 117.838 115.700 0.217 0.000 2.543 36 S HA 0.907 5.377 4.470 0.000 0.000 0.274 36 S C -1.735 172.648 174.600 -0.360 0.000 1.149 36 S CA -0.209 57.907 58.200 -0.141 0.000 0.866 36 S CB 1.458 64.614 63.200 -0.075 0.000 1.111 36 S HN 1.296 nan 8.310 nan 0.000 0.457 37 A N 1.939 124.306 122.820 -0.755 0.000 2.594 37 A HA 0.803 5.123 4.320 0.000 0.000 0.296 37 A C -0.305 177.002 177.584 -0.460 0.000 1.056 37 A CA -0.190 51.530 52.037 -0.528 0.000 0.693 37 A CB 0.800 19.562 19.000 -0.397 0.000 1.278 37 A HN 1.427 nan 8.150 nan 0.000 0.408 38 G N -0.241 108.347 108.800 -0.353 0.000 2.453 38 G HA2 0.651 4.611 3.960 0.000 0.000 0.323 38 G HA3 0.651 4.611 3.960 0.000 0.000 0.323 38 G C -1.545 173.157 174.900 -0.331 0.000 1.198 38 G CA -0.449 44.537 45.100 -0.189 0.000 0.959 38 G HN 0.545 nan 8.290 nan 0.000 0.482 39 Y N -0.057 120.222 120.300 -0.034 0.000 2.446 39 Y HA 0.338 4.888 4.550 0.000 0.000 0.345 39 Y C 1.850 177.723 175.900 -0.044 0.000 0.984 39 Y CA -0.377 57.709 58.100 -0.023 0.000 1.058 39 Y CB 2.293 40.751 38.460 -0.004 0.000 1.220 39 Y HN 0.699 nan 8.280 nan 0.000 0.455 40 T N -0.801 113.801 114.554 0.079 0.000 2.720 40 T HA -0.172 4.178 4.350 0.000 0.000 0.268 40 T C 0.733 175.428 174.700 -0.009 0.000 1.037 40 T CA 1.227 63.339 62.100 0.019 0.000 1.144 40 T CB 0.005 68.876 68.868 0.006 0.000 0.864 40 T HN 0.546 nan 8.240 nan 0.000 0.444 41 R N 0.228 120.710 120.500 -0.030 0.000 2.539 41 R HA 0.526 4.866 4.340 0.000 0.000 0.295 41 R C -0.928 175.180 176.300 -0.321 0.000 1.138 41 R CA -0.183 55.820 56.100 -0.163 0.000 0.936 41 R CB 1.726 31.921 30.300 -0.175 0.000 1.182 41 R HN 0.274 nan 8.270 nan 0.000 0.459 42 T N 0.672 115.032 114.554 -0.324 0.000 2.587 42 T HA 0.582 4.932 4.350 0.000 0.000 0.282 42 T C -1.160 173.381 174.700 -0.265 0.000 1.018 42 T CA 0.078 61.957 62.100 -0.368 0.000 1.120 42 T CB 1.334 70.095 68.868 -0.178 0.000 1.538 42 T HN 0.617 nan 8.240 nan 0.000 0.480 43 T N -0.727 113.760 114.554 -0.111 0.000 2.841 43 T HA 0.420 4.770 4.350 0.000 0.000 0.296 43 T C 0.727 175.403 174.700 -0.041 0.000 1.166 43 T CA -0.360 61.711 62.100 -0.048 0.000 1.007 43 T CB 1.430 70.310 68.868 0.021 0.000 1.253 43 T HN 0.580 nan 8.240 nan 0.000 0.511 44 N N 0.891 119.567 118.700 -0.041 0.000 2.069 44 N HA -0.142 4.598 4.740 0.000 0.000 0.191 44 N C 1.571 177.046 175.510 -0.058 0.000 1.031 44 N CA 2.250 55.282 53.050 -0.030 0.000 0.852 44 N CB -0.430 38.042 38.487 -0.026 0.000 1.018 44 N HN 0.669 nan 8.380 nan 0.000 0.423 45 N N -0.501 118.096 118.700 -0.171 0.000 2.084 45 N HA -0.106 4.634 4.740 0.000 0.000 0.190 45 N C 1.689 177.133 175.510 -0.109 0.000 1.030 45 N CA 0.835 53.667 53.050 -0.362 0.000 0.849 45 N CB -0.068 37.888 38.487 -0.885 0.000 1.012 45 N HN 0.280 nan 8.380 nan 0.000 0.423 46 R N 0.256 120.711 120.500 -0.076 0.000 2.096 46 R HA 0.001 4.341 4.340 0.000 0.000 0.235 46 R C 2.042 178.305 176.300 -0.060 0.000 1.127 46 R CA 1.012 57.082 56.100 -0.051 0.000 0.968 46 R CB -0.081 30.201 30.300 -0.031 0.000 0.861 46 R HN 0.268 nan 8.270 nan 0.000 0.440 47 M N 0.433 120.019 119.600 -0.024 0.000 2.254 47 M HA -0.081 4.399 4.480 0.000 0.000 0.265 47 M C 1.708 178.052 176.300 0.075 0.000 1.066 47 M CA 1.496 56.820 55.300 0.040 0.000 1.123 47 M CB -0.495 32.157 32.600 0.085 0.000 1.388 47 M HN 0.165 nan 8.290 nan 0.000 0.425 48 E N 0.247 120.495 120.200 0.080 0.000 2.106 48 E HA -0.104 4.246 4.350 0.000 0.000 0.192 48 E C 2.184 178.825 176.600 0.068 0.000 0.984 48 E CA 0.827 57.299 56.400 0.120 0.000 0.806 48 E CB -0.061 29.752 29.700 0.188 0.000 0.750 48 E HN 0.447 nan 8.360 nan 0.000 0.458 49 L N 0.168 121.393 121.223 0.003 0.000 2.027 49 L HA -0.164 4.176 4.340 0.000 0.000 0.206 49 L C 2.609 179.398 176.870 -0.135 0.000 1.074 49 L CA 0.770 55.528 54.840 -0.136 0.000 0.745 49 L CB -0.238 41.642 42.059 -0.299 0.000 0.898 49 L HN 0.205 nan 8.230 nan 0.000 0.433 50 M N 0.054 119.566 119.600 -0.145 0.000 2.149 50 M HA -0.189 4.291 4.480 0.000 0.000 0.261 50 M C 2.228 178.285 176.300 -0.404 0.000 1.064 50 M CA 1.995 57.151 55.300 -0.239 0.000 1.102 50 M CB -0.462 32.018 32.600 -0.199 0.000 1.369 50 M HN 0.227 nan 8.290 nan 0.000 0.408 51 A N -0.510 122.157 122.820 -0.255 0.000 1.877 51 A HA -0.014 4.306 4.320 0.000 0.000 0.216 51 A C 2.349 179.828 177.584 -0.175 0.000 1.186 51 A CA 2.158 54.057 52.037 -0.231 0.000 0.620 51 A CB -1.410 17.633 19.000 0.071 0.000 0.822 51 A HN 0.615 nan 8.150 nan 0.000 0.443 52 A N -0.372 122.405 122.820 -0.071 0.000 1.930 52 A HA 0.003 4.323 4.320 0.000 0.000 0.217 52 A C 2.115 179.648 177.584 -0.084 0.000 1.175 52 A CA 1.374 53.400 52.037 -0.019 0.000 0.627 52 A CB -0.543 18.534 19.000 0.129 0.000 0.815 52 A HN 0.498 nan 8.150 nan 0.000 0.443 53 I N -0.530 119.966 120.570 -0.124 0.000 2.202 53 I HA -0.194 3.976 4.170 0.000 0.000 0.242 53 I C 2.307 178.307 176.117 -0.195 0.000 1.091 53 I CA 1.090 62.315 61.300 -0.126 0.000 1.368 53 I CB -0.285 37.638 38.000 -0.127 0.000 1.058 53 I HN 0.143 nan 8.210 nan 0.000 0.410 54 V N 0.974 120.702 119.914 -0.311 0.000 2.358 54 V HA -0.248 3.872 4.120 0.000 0.000 0.246 54 V C 2.687 178.497 176.094 -0.474 0.000 1.047 54 V CA 1.873 63.952 62.300 -0.369 0.000 1.035 54 V CB -0.968 30.554 31.823 -0.501 0.000 0.658 54 V HN 0.470 nan 8.190 nan 0.000 0.452 55 A N -0.007 122.562 122.820 -0.418 0.000 1.858 55 A HA -0.149 4.171 4.320 0.000 0.000 0.216 55 A C 2.205 179.572 177.584 -0.361 0.000 1.190 55 A CA 1.821 53.600 52.037 -0.429 0.000 0.617 55 A CB -0.560 18.307 19.000 -0.222 0.000 0.827 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 L N -0.738 120.328 121.223 -0.262 0.000 2.093 56 L HA -0.162 4.178 4.340 0.000 0.000 0.208 56 L C 2.397 179.166 176.870 -0.167 0.000 1.085 56 L CA 1.409 56.110 54.840 -0.232 0.000 0.755 56 L CB -0.571 41.415 42.059 -0.122 0.000 0.904 56 L HN 0.455 nan 8.230 nan 0.000 0.435 57 E N 0.154 120.262 120.200 -0.154 0.000 2.418 57 E HA -0.117 4.233 4.350 0.000 0.000 0.197 57 E C 2.130 178.650 176.600 -0.134 0.000 1.026 57 E CA 0.685 57.023 56.400 -0.103 0.000 0.862 57 E CB -0.006 29.639 29.700 -0.093 0.000 0.799 57 E HN 0.479 nan 8.360 nan 0.000 0.518 58 A N 0.950 123.620 122.820 -0.250 0.000 2.066 58 A HA -0.011 4.309 4.320 0.000 0.000 0.218 58 A C 1.127 178.652 177.584 -0.099 0.000 1.157 58 A CA 0.268 52.170 52.037 -0.225 0.000 0.670 58 A CB -0.177 18.502 19.000 -0.534 0.000 0.804 58 A HN 0.094 nan 8.150 nan 0.000 0.453 59 L N 0.875 122.018 121.223 -0.134 0.000 2.369 59 L HA 0.155 4.495 4.340 0.000 0.000 0.279 59 L C 0.317 177.178 176.870 -0.015 0.000 1.108 59 L CA -0.485 54.291 54.840 -0.107 0.000 0.852 59 L CB 0.673 42.570 42.059 -0.270 0.000 1.169 59 L HN 0.059 nan 8.230 nan 0.000 0.452 60 K N 4.246 124.640 120.400 -0.010 0.000 2.684 60 K HA 0.174 4.494 4.320 0.000 0.000 0.215 60 K C -0.152 176.453 176.600 0.009 0.000 1.073 60 K CA 0.066 56.355 56.287 0.003 0.000 1.197 60 K CB -0.110 32.395 32.500 0.008 0.000 0.955 60 K HN 0.771 nan 8.250 nan 0.000 0.473 61 E N -1.479 118.737 120.200 0.027 0.000 2.392 61 E HA 0.163 4.513 4.350 0.000 0.000 0.281 61 E C -1.427 175.223 176.600 0.083 0.000 1.088 61 E CA -0.834 55.596 56.400 0.049 0.000 0.850 61 E CB 0.348 30.081 29.700 0.056 0.000 1.267 61 E HN 0.070 nan 8.360 nan 0.000 0.438 62 H N -0.240 118.842 119.070 0.022 0.000 3.004 62 H HA 0.298 4.854 4.556 0.000 0.000 0.316 62 H C -0.416 174.985 175.328 0.122 0.000 1.014 62 H CA 0.482 56.543 56.048 0.021 0.000 1.454 62 H CB 0.373 30.105 29.762 -0.051 0.000 1.472 62 H HN 0.455 nan 8.280 nan 0.000 0.571 63 C N 2.472 122.008 119.300 0.393 0.000 3.044 63 C HA 0.349 4.809 4.460 0.000 0.000 0.315 63 C C -0.042 174.994 174.990 0.078 0.000 1.320 63 C CA -0.910 58.182 59.018 0.124 0.000 1.582 63 C CB 1.912 29.605 27.740 -0.078 0.000 2.039 63 C HN 0.787 nan 8.230 nan 0.000 0.466 64 E N 0.858 121.051 120.200 -0.011 0.000 2.134 64 E HA 0.534 4.884 4.350 0.000 0.000 0.278 64 E C -1.253 175.281 176.600 -0.110 0.000 0.959 64 E CA -0.168 56.210 56.400 -0.037 0.000 0.783 64 E CB 1.421 31.109 29.700 -0.021 0.000 1.095 64 E HN 0.362 nan 8.360 nan 0.000 0.399 65 V N 4.923 124.735 119.914 -0.171 0.000 2.495 65 V HA 0.371 4.491 4.120 0.000 0.000 0.298 65 V C -0.195 175.700 176.094 -0.331 0.000 1.031 65 V CA -0.707 61.429 62.300 -0.275 0.000 0.871 65 V CB 1.564 33.162 31.823 -0.374 0.000 0.988 65 V HN 0.610 nan 8.190 nan 0.000 0.432 66 I N 5.688 126.059 120.570 -0.333 0.000 2.337 66 I HA 0.398 4.568 4.170 0.000 0.000 0.285 66 I C -0.426 175.397 176.117 -0.490 0.000 1.041 66 I CA -0.099 60.982 61.300 -0.364 0.000 1.199 66 I CB 1.113 38.953 38.000 -0.267 0.000 1.370 66 I HN 0.404 nan 8.210 nan 0.000 0.470 67 L N 5.937 126.794 121.223 -0.610 0.000 2.265 67 L HA 0.461 4.801 4.340 0.000 0.000 0.289 67 L C 0.093 176.679 176.870 -0.473 0.000 1.033 67 L CA -0.067 54.400 54.840 -0.621 0.000 0.814 67 L CB 1.269 42.801 42.059 -0.877 0.000 1.203 67 L HN 0.548 nan 8.230 nan 0.000 0.423 68 S N 3.754 119.227 115.700 -0.378 0.000 2.433 68 S HA 0.647 5.117 4.470 0.000 0.000 0.310 68 S C -0.501 174.113 174.600 0.022 0.000 1.097 68 S CA -0.283 57.812 58.200 -0.176 0.000 1.103 68 S CB 1.235 64.371 63.200 -0.107 0.000 0.992 68 S HN 0.754 nan 8.310 nan 0.000 0.469 69 T N 2.222 116.834 114.554 0.096 0.000 2.889 69 T HA 0.393 4.743 4.350 0.000 0.000 0.315 69 T C -0.587 174.275 174.700 0.269 0.000 1.291 69 T CA -0.563 61.665 62.100 0.213 0.000 1.028 69 T CB 1.369 70.415 68.868 0.296 0.000 1.235 69 T HN 0.698 nan 8.240 nan 0.000 0.491 70 D N 1.199 121.726 120.400 0.212 0.000 2.349 70 D HA 0.166 4.806 4.640 0.000 0.000 0.214 70 D C 0.822 177.240 176.300 0.197 0.000 1.063 70 D CA -0.124 53.988 54.000 0.186 0.000 0.847 70 D CB 0.113 40.979 40.800 0.110 0.000 0.933 70 D HN 0.317 nan 8.370 nan 0.000 0.513 71 S N 0.781 116.625 115.700 0.241 0.000 2.519 71 S HA -0.103 4.367 4.470 0.000 0.000 0.310 71 S C 1.196 175.883 174.600 0.145 0.000 1.201 71 S CA -0.340 57.988 58.200 0.213 0.000 1.179 71 S CB 0.303 63.653 63.200 0.249 0.000 1.104 71 S HN 0.370 nan 8.310 nan 0.000 0.527 72 Q N 4.289 124.149 119.800 0.100 0.000 2.291 72 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 72 Q C 1.230 177.248 176.000 0.030 0.000 0.976 72 Q CA 1.427 57.229 55.803 -0.001 0.000 0.875 72 Q CB -0.177 28.578 28.738 0.029 0.000 0.927 72 Q HN 0.996 nan 8.270 nan 0.000 0.450 73 Y N 0.017 120.340 120.300 0.039 0.000 2.184 73 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 73 Y C 1.917 177.921 175.900 0.173 0.000 1.129 73 Y CA 1.403 59.591 58.100 0.148 0.000 1.144 73 Y CB -0.316 38.257 38.460 0.189 0.000 0.995 73 Y HN -0.050 nan 8.280 nan 0.000 0.513 74 V N 1.107 121.055 119.914 0.057 0.000 2.358 74 V HA -0.268 3.852 4.120 0.000 0.000 0.246 74 V C 2.548 178.477 176.094 -0.275 0.000 1.047 74 V CA 2.166 64.460 62.300 -0.011 0.000 1.035 74 V CB -0.772 31.135 31.823 0.141 0.000 0.658 74 V HN 0.340 nan 8.190 nan 0.000 0.452 75 R N -0.215 119.935 120.500 -0.583 0.000 2.083 75 R HA -0.218 4.122 4.340 0.000 0.000 0.237 75 R C 2.446 178.133 176.300 -1.023 0.000 1.137 75 R CA 1.839 57.034 56.100 -1.508 0.000 0.951 75 R CB -0.317 28.967 30.300 -1.693 0.000 0.851 75 R HN 0.464 nan 8.270 nan 0.000 0.434 76 Q N -0.562 118.777 119.800 -0.768 0.000 2.133 76 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 76 Q C 2.014 177.148 176.000 -1.443 0.000 0.991 76 Q CA 2.059 57.285 55.803 -0.962 0.000 0.867 76 Q CB -0.438 27.861 28.738 -0.731 0.000 0.911 76 Q HN 0.617 nan 8.270 nan 0.000 0.417 77 G N 0.630 108.782 108.800 -1.080 0.000 2.394 77 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 77 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 77 G C 1.493 175.905 174.900 -0.813 0.000 1.176 77 G CA 0.278 44.745 45.100 -1.055 0.000 0.786 77 G HN 0.198 nan 8.290 nan 0.000 0.533 78 I N 2.347 122.582 120.570 -0.558 0.000 2.208 78 I HA -0.120 4.050 4.170 0.000 0.000 0.245 78 I C 2.463 178.296 176.117 -0.473 0.000 1.097 78 I CA 1.858 62.872 61.300 -0.477 0.000 1.363 78 I CB -1.503 36.110 38.000 -0.645 0.000 1.051 78 I HN 0.320 nan 8.210 nan 0.000 0.413 79 T N -2.154 112.061 114.554 -0.566 0.000 3.284 79 T HA 0.317 4.667 4.350 0.000 0.000 0.249 79 T C 0.629 175.007 174.700 -0.537 0.000 0.944 79 T CA -0.120 61.713 62.100 -0.446 0.000 0.919 79 T CB 0.565 69.192 68.868 -0.402 0.000 1.089 79 T HN 0.555 nan 8.240 nan 0.000 0.576 80 Q N -1.233 118.128 119.800 -0.732 0.000 1.561 80 Q HA 0.031 4.371 4.340 0.000 0.000 0.144 80 Q C 0.200 175.578 176.000 -1.037 0.000 0.523 80 Q CA -0.156 55.171 55.803 -0.794 0.000 0.856 80 Q CB -0.584 27.610 28.738 -0.907 0.000 0.915 80 Q HN 0.390 nan 8.270 nan 0.000 0.194 81 W N 1.468 122.169 121.300 -0.997 0.000 2.378 81 W HA -0.019 4.641 4.660 0.000 0.000 0.313 81 W C 1.989 177.389 176.519 -1.864 0.000 1.197 81 W CA 0.660 57.152 57.345 -1.421 0.000 1.304 81 W CB -1.236 27.287 29.460 -1.562 0.000 1.148 81 W HN 0.468 nan 8.180 nan 0.000 0.494 82 I N 1.772 121.491 120.570 -1.418 0.000 2.237 82 I HA -0.435 3.735 4.170 0.000 0.000 0.245 82 I C 2.505 178.200 176.117 -0.703 0.000 1.013 82 I CA 2.888 63.605 61.300 -0.972 0.000 1.298 82 I CB -0.851 36.836 38.000 -0.522 0.000 0.995 82 I HN 0.206 nan 8.210 nan 0.000 0.422 83 H N -1.509 117.260 119.070 -0.502 0.000 2.497 83 H HA 0.170 4.726 4.556 -0.000 0.000 0.282 83 H C 1.816 176.908 175.328 -0.393 0.000 1.003 83 H CA 0.993 56.821 56.048 -0.365 0.000 1.307 83 H CB -1.195 28.419 29.762 -0.248 0.000 1.437 83 H HN 0.337 nan 8.280 nan 0.000 0.544 84 N N 0.603 119.155 118.700 -0.247 0.000 2.205 84 N HA -0.148 4.592 4.740 0.000 0.000 0.186 84 N C 1.025 176.414 175.510 -0.201 0.000 1.015 84 N CA 1.216 54.171 53.050 -0.159 0.000 0.862 84 N CB -0.229 38.120 38.487 -0.230 0.000 0.986 84 N HN 0.487 nan 8.380 nan 0.000 0.429 85 W N 1.534 122.574 121.300 -0.434 0.000 2.409 85 W HA 0.073 4.733 4.660 0.000 0.000 0.299 85 W C 1.721 177.568 176.519 -1.121 0.000 1.203 85 W CA 0.193 57.096 57.345 -0.738 0.000 1.298 85 W CB -0.767 28.177 29.460 -0.860 0.000 1.127 85 W HN 0.086 nan 8.180 nan 0.000 0.528 86 K N 0.206 120.124 120.400 -0.803 0.000 2.633 86 K HA 0.072 4.392 4.320 0.000 0.000 0.193 86 K C 1.381 177.847 176.600 -0.224 0.000 1.033 86 K CA 0.843 56.809 56.287 -0.535 0.000 0.980 86 K CB -0.106 32.229 32.500 -0.275 0.000 0.800 86 K HN 0.057 nan 8.250 nan 0.000 0.493 87 A N -0.343 122.361 122.820 -0.194 0.000 2.533 87 A HA 0.123 4.443 4.320 0.000 0.000 0.180 87 A C 1.177 178.737 177.584 -0.041 0.000 1.566 87 A CA -0.322 51.668 52.037 -0.079 0.000 1.153 87 A CB 0.579 19.540 19.000 -0.066 0.000 1.462 87 A HN 0.002 nan 8.150 nan 0.000 0.523 88 R N 0.610 121.084 120.500 -0.043 0.000 2.609 88 R HA 0.238 4.578 4.340 0.000 0.000 0.326 88 R C 0.907 177.239 176.300 0.054 0.000 1.090 88 R CA 0.455 56.566 56.100 0.019 0.000 1.072 88 R CB -0.644 29.686 30.300 0.050 0.000 1.330 88 R HN 0.945 nan 8.270 nan 0.000 0.572 89 G N 1.637 110.467 108.800 0.051 0.000 2.341 89 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 89 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 89 G C -0.179 174.906 174.900 0.309 0.000 1.021 89 G CA 0.490 45.703 45.100 0.189 0.000 0.905 89 G HN 0.618 nan 8.290 nan 0.000 0.508 90 W N -2.450 118.886 121.300 0.061 0.000 6.349 90 W HA -0.192 4.468 4.660 -0.000 0.000 0.388 90 W C 0.758 177.089 176.519 -0.312 0.000 1.429 90 W CA 0.885 58.117 57.345 -0.187 0.000 1.047 90 W CB -1.551 27.756 29.460 -0.255 0.000 2.567 90 W HN 0.372 nan 8.180 nan 0.000 1.594 91 K N -0.282 120.141 120.400 0.038 0.000 2.208 91 K HA 0.649 4.969 4.320 0.000 0.000 0.247 91 K C 0.671 177.268 176.600 -0.006 0.000 0.953 91 K CA -0.708 55.570 56.287 -0.015 0.000 0.837 91 K CB 1.457 33.968 32.500 0.019 0.000 1.131 91 K HN -0.210 nan 8.250 nan 0.000 0.431 92 T N 0.520 115.049 114.554 -0.043 0.000 2.862 92 T HA 0.236 4.586 4.350 0.000 0.000 0.276 92 T C 1.562 176.253 174.700 -0.015 0.000 0.974 92 T CA -0.116 61.965 62.100 -0.032 0.000 0.966 92 T CB 1.163 69.991 68.868 -0.067 0.000 1.072 92 T HN 0.567 nan 8.240 nan 0.000 0.538 93 A N 1.345 124.157 122.820 -0.014 0.000 1.948 93 A HA -0.161 4.159 4.320 0.000 0.000 0.220 93 A C 1.773 179.350 177.584 -0.012 0.000 1.177 93 A CA 2.130 54.161 52.037 -0.009 0.000 0.636 93 A CB -0.860 18.134 19.000 -0.010 0.000 0.815 93 A HN 0.907 nan 8.150 nan 0.000 0.449 94 D N -1.737 118.651 120.400 -0.021 0.000 2.378 94 D HA -0.053 4.587 4.640 0.000 0.000 0.227 94 D C 0.511 176.798 176.300 -0.022 0.000 1.012 94 D CA 0.669 54.656 54.000 -0.022 0.000 0.905 94 D CB -0.195 40.588 40.800 -0.028 0.000 0.895 94 D HN 0.391 nan 8.370 nan 0.000 0.532 95 K N -1.117 119.272 120.400 -0.019 0.000 3.500 95 K HA -0.124 4.196 4.320 0.000 0.000 0.313 95 K C -0.268 176.315 176.600 -0.028 0.000 1.338 95 K CA 0.680 56.957 56.287 -0.016 0.000 0.963 95 K CB -1.341 31.152 32.500 -0.011 0.000 1.267 95 K HN 0.333 nan 8.250 nan 0.000 0.448 96 K N 0.874 121.248 120.400 -0.043 0.000 2.118 96 K HA 0.346 4.666 4.320 0.000 0.000 0.264 96 K C -2.500 174.048 176.600 -0.087 0.000 1.000 96 K CA -2.151 54.100 56.287 -0.060 0.000 0.929 96 K CB 0.573 33.035 32.500 -0.064 0.000 1.021 96 K HN -0.177 nan 8.250 nan 0.000 0.463 97 P HA -0.048 nan 4.420 nan 0.000 0.268 97 P C -0.157 177.017 177.300 -0.209 0.000 1.204 97 P CA -0.351 62.660 63.100 -0.149 0.000 0.768 97 P CB 0.413 32.030 31.700 -0.139 0.000 0.842 98 V N 0.911 120.615 119.914 -0.350 0.000 3.139 98 V HA 0.093 4.213 4.120 0.000 0.000 0.307 98 V C 0.652 176.575 176.094 -0.285 0.000 1.095 98 V CA -0.547 61.490 62.300 -0.438 0.000 1.160 98 V CB -0.132 31.086 31.823 -1.009 0.000 1.003 98 V HN 0.420 nan 8.190 nan 0.000 0.489 99 K N 2.902 123.208 120.400 -0.157 0.000 2.489 99 K HA 0.000 4.320 4.320 0.000 0.000 0.278 99 K C 0.547 177.245 176.600 0.163 0.000 1.000 99 K CA 0.566 56.852 56.287 -0.002 0.000 1.012 99 K CB -0.181 32.358 32.500 0.065 0.000 0.903 99 K HN 0.988 nan 8.250 nan 0.000 0.485 100 N N 1.723 120.484 118.700 0.101 0.000 2.721 100 N HA -0.216 4.524 4.740 0.000 0.000 0.249 100 N C 0.758 176.394 175.510 0.210 0.000 1.072 100 N CA 0.829 53.958 53.050 0.131 0.000 0.710 100 N CB -1.484 37.117 38.487 0.191 0.000 0.993 100 N HN 0.478 nan 8.380 nan 0.000 0.547 101 V N 1.083 121.031 119.914 0.057 0.000 2.380 101 V HA -0.297 3.823 4.120 0.000 0.000 0.251 101 V C 2.272 178.324 176.094 -0.070 0.000 1.063 101 V CA 2.789 65.065 62.300 -0.040 0.000 1.055 101 V CB -0.103 31.569 31.823 -0.251 0.000 0.657 101 V HN 0.522 nan 8.190 nan 0.000 0.455 102 D N -0.343 120.000 120.400 -0.094 0.000 2.117 102 D HA -0.231 4.409 4.640 0.000 0.000 0.197 102 D C 2.017 178.275 176.300 -0.069 0.000 0.987 102 D CA 1.941 55.873 54.000 -0.114 0.000 0.829 102 D CB -0.611 40.131 40.800 -0.097 0.000 0.961 102 D HN 0.526 nan 8.370 nan 0.000 0.460 103 L N -1.402 119.785 121.223 -0.060 0.000 2.240 103 L HA 0.033 4.373 4.340 0.000 0.000 0.211 103 L C 2.566 179.405 176.870 -0.050 0.000 1.106 103 L CA 0.473 55.251 54.840 -0.103 0.000 0.793 103 L CB -0.420 41.524 42.059 -0.191 0.000 0.927 103 L HN 0.036 nan 8.230 nan 0.000 0.446 104 W N 0.634 121.994 121.300 0.100 0.000 2.381 104 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 104 W C 2.725 179.402 176.519 0.262 0.000 1.205 104 W CA 0.706 58.204 57.345 0.256 0.000 1.285 104 W CB -0.085 29.646 29.460 0.451 0.000 1.133 104 W HN 0.157 nan 8.180 nan 0.000 0.521 105 Q N -0.129 119.818 119.800 0.245 0.000 2.172 105 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 105 Q C 2.155 178.236 176.000 0.135 0.000 0.964 105 Q CA 1.002 56.853 55.803 0.079 0.000 0.855 105 Q CB -0.385 28.102 28.738 -0.418 0.000 0.918 105 Q HN 0.354 nan 8.270 nan 0.000 0.444 106 R N 0.583 121.129 120.500 0.077 0.000 2.090 106 R HA -0.113 4.227 4.340 0.000 0.000 0.228 106 R C 2.184 178.542 176.300 0.096 0.000 1.110 106 R CA 0.644 56.776 56.100 0.053 0.000 0.973 106 R CB -0.062 30.237 30.300 -0.001 0.000 0.869 106 R HN 0.195 nan 8.270 nan 0.000 0.440 107 L N 1.582 122.885 121.223 0.134 0.000 2.005 107 L HA -0.176 4.164 4.340 0.000 0.000 0.207 107 L C 2.005 179.026 176.870 0.251 0.000 1.072 107 L CA 2.142 57.083 54.840 0.168 0.000 0.744 107 L CB -0.830 41.330 42.059 0.169 0.000 0.895 107 L HN 0.234 nan 8.230 nan 0.000 0.433 108 D N -0.511 120.099 120.400 0.349 0.000 2.190 108 D HA -0.240 4.400 4.640 0.000 0.000 0.200 108 D C 1.851 178.302 176.300 0.251 0.000 0.992 108 D CA 1.344 55.554 54.000 0.349 0.000 0.854 108 D CB 0.312 41.404 40.800 0.487 0.000 0.936 108 D HN 0.501 nan 8.370 nan 0.000 0.462 109 A N 1.006 123.951 122.820 0.207 0.000 1.898 109 A HA 0.031 4.351 4.320 0.000 0.000 0.216 109 A C 2.484 180.126 177.584 0.097 0.000 1.181 109 A CA 2.145 54.263 52.037 0.136 0.000 0.620 109 A CB -0.800 18.258 19.000 0.098 0.000 0.819 109 A HN 0.349 nan 8.150 nan 0.000 0.442 110 A N -0.124 122.760 122.820 0.107 0.000 1.930 110 A HA -0.006 4.314 4.320 0.000 0.000 0.217 110 A C 2.150 179.821 177.584 0.145 0.000 1.175 110 A CA 1.373 53.471 52.037 0.103 0.000 0.627 110 A CB -0.626 18.431 19.000 0.095 0.000 0.815 110 A HN 0.475 nan 8.150 nan 0.000 0.443 111 L N -0.552 120.782 121.223 0.184 0.000 1.990 111 L HA -0.206 4.134 4.340 0.000 0.000 0.213 111 L C 2.744 179.695 176.870 0.135 0.000 1.072 111 L CA 1.430 56.397 54.840 0.212 0.000 0.755 111 L CB -1.128 41.094 42.059 0.271 0.000 0.889 111 L HN 0.488 nan 8.230 nan 0.000 0.432 112 G N -1.147 107.715 108.800 0.103 0.000 2.564 112 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 112 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 112 G C 1.443 176.329 174.900 -0.023 0.000 1.124 112 G CA 0.231 45.366 45.100 0.058 0.000 0.764 112 G HN 0.339 nan 8.290 nan 0.000 0.550 113 Q N -0.133 119.578 119.800 -0.148 0.000 2.392 113 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 113 Q C 0.156 175.717 176.000 -0.731 0.000 0.917 113 Q CA 0.491 56.015 55.803 -0.465 0.000 0.939 113 Q CB 0.441 28.773 28.738 -0.677 0.000 1.063 113 Q HN 0.593 nan 8.270 nan 0.000 0.516 114 H N -0.532 118.528 119.070 -0.017 0.000 2.949 114 H HA 0.355 4.911 4.556 0.000 0.000 0.356 114 H C -0.493 174.826 175.328 -0.014 0.000 1.212 114 H CA -0.634 55.398 56.048 -0.026 0.000 1.136 114 H CB 1.006 30.712 29.762 -0.093 0.000 1.869 114 H HN -0.061 nan 8.280 nan 0.000 0.556 115 Q N 1.677 121.539 119.800 0.104 0.000 2.390 115 Q HA 0.423 4.763 4.340 0.000 0.000 0.249 115 Q C -0.251 175.726 176.000 -0.039 0.000 0.996 115 Q CA -0.169 55.654 55.803 0.034 0.000 0.899 115 Q CB 0.978 29.728 28.738 0.021 0.000 1.216 115 Q HN 0.303 nan 8.270 nan 0.000 0.465 116 I N 2.601 123.126 120.570 -0.075 0.000 2.377 116 I HA 0.276 4.446 4.170 0.000 0.000 0.293 116 I C -0.152 175.791 176.117 -0.289 0.000 0.987 116 I CA -0.958 60.173 61.300 -0.281 0.000 1.185 116 I CB 1.376 39.098 38.000 -0.463 0.000 1.341 116 I HN 0.278 nan 8.210 nan 0.000 0.455 117 K N 6.715 126.897 120.400 -0.363 0.000 2.334 117 K HA 0.306 4.626 4.320 0.000 0.000 0.265 117 K C -1.687 174.663 176.600 -0.417 0.000 1.039 117 K CA -0.277 55.859 56.287 -0.250 0.000 0.920 117 K CB 0.422 32.816 32.500 -0.177 0.000 1.160 117 K HN 0.324 nan 8.250 nan 0.000 0.451 118 W N 2.876 123.990 121.300 -0.310 0.000 2.272 118 W HA 0.304 4.964 4.660 0.000 0.000 0.318 118 W C -0.093 175.972 176.519 -0.757 0.000 1.255 118 W CA -0.289 56.668 57.345 -0.647 0.000 1.200 118 W CB 0.984 29.922 29.460 -0.871 0.000 1.170 118 W HN 0.459 nan 8.180 nan 0.000 0.549 119 E N 2.614 122.460 120.200 -0.589 0.000 2.331 119 E HA 0.143 4.493 4.350 0.000 0.000 0.243 119 E C -1.406 174.975 176.600 -0.366 0.000 0.925 119 E CA -0.702 55.456 56.400 -0.402 0.000 0.760 119 E CB 0.599 30.176 29.700 -0.205 0.000 1.254 119 E HN 0.348 nan 8.360 nan 0.000 0.419 120 W N 3.895 125.253 121.300 0.096 0.000 2.345 120 W HA 0.313 4.973 4.660 -0.000 0.000 0.308 120 W C 0.469 176.997 176.519 0.014 0.000 1.273 120 W CA -0.651 56.728 57.345 0.057 0.000 1.243 120 W CB 0.511 29.988 29.460 0.029 0.000 1.260 120 W HN 0.183 nan 8.180 nan 0.000 0.509 121 V N 0.181 120.192 119.914 0.162 0.000 3.145 121 V HA 0.732 4.852 4.120 0.000 0.000 0.311 121 V C -0.413 175.671 176.094 -0.016 0.000 1.238 121 V CA -1.530 60.757 62.300 -0.022 0.000 1.066 121 V CB 2.186 33.807 31.823 -0.335 0.000 1.144 121 V HN 0.567 nan 8.190 nan 0.000 0.465 126 G N 1.289 109.992 108.800 -0.161 0.000 2.159 126 G HA2 -0.165 3.795 3.960 0.000 0.000 0.256 126 G HA3 -0.165 3.795 3.960 0.000 0.000 0.256 126 G C -0.105 174.408 174.900 -0.646 0.000 0.977 126 G CA 0.949 45.818 45.100 -0.386 0.000 0.652 126 G HN 1.941 nan 8.290 nan 0.000 0.531 127 H N -0.842 118.236 119.070 0.014 0.000 2.490 127 H HA 0.389 4.945 4.556 0.000 0.000 0.230 127 H C -1.814 173.483 175.328 -0.052 0.000 1.417 127 H CA -1.362 54.688 56.048 0.004 0.000 1.449 127 H CB 1.233 31.028 29.762 0.055 0.000 1.649 127 H HN 0.146 nan 8.280 nan 0.000 0.519 128 P HA -0.180 nan 4.420 nan 0.000 0.216 128 P C 1.030 178.246 177.300 -0.140 0.000 1.150 128 P CA 1.286 64.343 63.100 -0.072 0.000 0.837 128 P CB 0.515 32.163 31.700 -0.088 0.000 0.786 129 E N -0.669 119.342 120.200 -0.315 0.000 2.106 129 E HA -0.151 4.199 4.350 0.000 0.000 0.192 129 E C 1.638 178.059 176.600 -0.298 0.000 0.984 129 E CA 1.186 57.264 56.400 -0.537 0.000 0.806 129 E CB -0.971 27.801 29.700 -1.547 0.000 0.750 129 E HN 0.355 nan 8.360 nan 0.000 0.458 130 N N 0.516 119.136 118.700 -0.132 0.000 2.331 130 N HA -0.092 4.648 4.740 0.000 0.000 0.180 130 N C 1.297 176.838 175.510 0.052 0.000 1.019 130 N CA 0.917 54.002 53.050 0.059 0.000 0.881 130 N CB 0.076 38.642 38.487 0.133 0.000 0.972 130 N HN 0.237 nan 8.380 nan 0.000 0.435 131 E N 0.486 120.701 120.200 0.025 0.000 2.107 131 E HA -0.029 4.321 4.350 0.000 0.000 0.191 131 E C 1.762 178.372 176.600 0.017 0.000 0.982 131 E CA 0.610 57.028 56.400 0.030 0.000 0.809 131 E CB 0.034 29.747 29.700 0.022 0.000 0.756 131 E HN 0.322 nan 8.360 nan 0.000 0.459 132 R N 0.202 120.696 120.500 -0.011 0.000 2.120 132 R HA -0.078 4.262 4.340 0.000 0.000 0.234 132 R C 2.396 178.713 176.300 0.027 0.000 1.123 132 R CA 1.091 57.187 56.100 -0.006 0.000 0.975 132 R CB -0.347 29.931 30.300 -0.036 0.000 0.866 132 R HN 0.217 nan 8.270 nan 0.000 0.446 133 C N 0.474 119.804 119.300 0.051 0.000 2.446 133 C HA -0.088 4.372 4.460 0.000 0.000 0.277 133 C C 2.433 177.480 174.990 0.095 0.000 1.275 133 C CA 0.503 59.582 59.018 0.102 0.000 1.727 133 C CB -0.672 27.157 27.740 0.148 0.000 2.010 133 C HN 0.542 nan 8.230 nan 0.000 0.486 134 D N 0.769 121.216 120.400 0.079 0.000 2.117 134 D HA -0.145 4.495 4.640 0.000 0.000 0.197 134 D C 1.984 178.315 176.300 0.051 0.000 0.987 134 D CA 1.387 55.430 54.000 0.071 0.000 0.829 134 D CB -0.230 40.608 40.800 0.064 0.000 0.961 134 D HN 0.601 nan 8.370 nan 0.000 0.460 135 E N 0.080 120.302 120.200 0.038 0.000 2.072 135 E HA -0.119 4.231 4.350 0.000 0.000 0.191 135 E C 2.521 179.132 176.600 0.019 0.000 0.985 135 E CA 0.426 56.839 56.400 0.023 0.000 0.801 135 E CB -0.018 29.689 29.700 0.013 0.000 0.750 135 E HN 0.355 nan 8.360 nan 0.000 0.452 136 L N 0.680 121.920 121.223 0.028 0.000 2.046 136 L HA -0.175 4.165 4.340 0.000 0.000 0.208 136 L C 2.608 179.482 176.870 0.007 0.000 1.077 136 L CA 0.963 55.814 54.840 0.018 0.000 0.747 136 L CB -0.474 41.611 42.059 0.044 0.000 0.896 136 L HN 0.150 nan 8.230 nan 0.000 0.432 137 A N 0.277 123.120 122.820 0.038 0.000 1.858 137 A HA -0.196 4.124 4.320 0.000 0.000 0.216 137 A C 2.367 179.961 177.584 0.017 0.000 1.190 137 A CA 1.431 53.490 52.037 0.037 0.000 0.617 137 A CB -0.479 18.576 19.000 0.091 0.000 0.827 137 A HN 0.306 nan 8.150 nan 0.000 0.443 138 R N -0.455 120.059 120.500 0.023 0.000 2.096 138 R HA -0.086 4.255 4.340 0.000 0.000 0.235 138 R C 2.426 178.724 176.300 -0.002 0.000 1.127 138 R CA 1.161 57.269 56.100 0.014 0.000 0.968 138 R CB -0.477 29.834 30.300 0.017 0.000 0.861 138 R HN 0.523 nan 8.270 nan 0.000 0.440 139 A N 1.361 124.176 122.820 -0.009 0.000 1.898 139 A HA -0.076 4.244 4.320 0.000 0.000 0.216 139 A C 2.386 179.948 177.584 -0.036 0.000 1.181 139 A CA 1.588 53.612 52.037 -0.020 0.000 0.620 139 A CB -0.566 18.421 19.000 -0.022 0.000 0.819 139 A HN 0.381 nan 8.150 nan 0.000 0.442 140 A N -0.230 122.560 122.820 -0.051 0.000 1.930 140 A HA 0.212 4.532 4.320 0.000 0.000 0.217 140 A C 2.425 179.973 177.584 -0.060 0.000 1.175 140 A CA 1.851 53.838 52.037 -0.083 0.000 0.627 140 A CB -0.856 18.058 19.000 -0.143 0.000 0.815 140 A HN 1.038 nan 8.150 nan 0.000 0.443 141 A N -1.338 121.466 122.820 -0.027 0.000 2.015 141 A HA 0.001 4.321 4.320 0.000 0.000 0.219 141 A C 1.900 179.475 177.584 -0.015 0.000 1.163 141 A CA 1.562 53.595 52.037 -0.007 0.000 0.646 141 A CB -0.352 18.655 19.000 0.010 0.000 0.806 141 A HN 0.389 nan 8.150 nan 0.000 0.448 142 M N -0.351 119.237 119.600 -0.020 0.000 2.618 142 M HA 0.088 4.568 4.480 0.000 0.000 0.240 142 M C -0.465 175.818 176.300 -0.028 0.000 1.123 142 M CA 0.633 55.921 55.300 -0.020 0.000 1.060 142 M CB -1.107 31.483 32.600 -0.017 0.000 1.535 142 M HN 0.384 nan 8.290 nan 0.000 0.507 143 N N 0.080 118.756 118.700 -0.040 0.000 2.664 143 N HA 0.185 4.925 4.740 0.000 0.000 0.287 143 N C -2.630 172.838 175.510 -0.069 0.000 1.869 143 N CA -0.762 52.258 53.050 -0.049 0.000 0.832 143 N CB 0.802 39.258 38.487 -0.051 0.000 1.293 143 N HN 0.104 nan 8.380 nan 0.000 0.498 144 P HA 0.089 nan 4.420 nan 0.000 0.269 144 P C 0.280 177.520 177.300 -0.100 0.000 1.209 144 P CA 0.180 63.227 63.100 -0.088 0.000 0.776 144 P CB 1.443 33.118 31.700 -0.042 0.000 0.876 145 T N -1.197 113.265 114.554 -0.153 0.000 3.092 145 T HA 0.259 4.609 4.350 0.000 0.000 0.273 145 T C 0.532 175.147 174.700 -0.142 0.000 0.898 145 T CA -0.150 61.875 62.100 -0.126 0.000 0.868 145 T CB -0.131 68.665 68.868 -0.120 0.000 1.228 145 T HN 0.197 nan 8.240 nan 0.000 0.555 146 L N 1.264 122.341 121.223 -0.243 0.000 2.313 146 L HA 0.722 5.062 4.340 0.000 0.000 0.268 146 L C -0.418 176.429 176.870 -0.038 0.000 1.010 146 L CA -1.276 53.432 54.840 -0.220 0.000 0.814 146 L CB 1.579 43.345 42.059 -0.488 0.000 1.304 146 L HN 0.024 nan 8.230 nan 0.000 0.441 147 E N 0.886 121.148 120.200 0.102 0.000 2.166 147 E HA 0.129 4.479 4.350 0.000 0.000 0.275 147 E C -1.172 175.621 176.600 0.322 0.000 0.941 147 E CA -0.490 56.020 56.400 0.183 0.000 0.784 147 E CB 1.974 31.733 29.700 0.099 0.000 1.115 147 E HN 0.366 nan 8.360 nan 0.000 0.399 148 D N 2.711 123.281 120.400 0.283 0.000 2.608 148 D HA -0.021 4.619 4.640 0.000 0.000 0.224 148 D C 1.227 177.596 176.300 0.115 0.000 1.123 148 D CA -0.017 54.056 54.000 0.121 0.000 1.030 148 D CB 0.052 40.814 40.800 -0.063 0.000 1.093 148 D HN 0.409 nan 8.370 nan 0.000 0.497 149 T N -0.754 113.869 114.554 0.115 0.000 2.737 149 T HA -0.160 4.190 4.350 0.000 0.000 0.269 149 T C 1.989 176.732 174.700 0.071 0.000 1.040 149 T CA 1.170 63.323 62.100 0.088 0.000 1.142 149 T CB -0.510 68.399 68.868 0.068 0.000 0.861 149 T HN 0.270 nan 8.240 nan 0.000 0.456 150 G N -0.205 108.625 108.800 0.050 0.000 2.625 150 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 150 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 150 G C 0.263 175.179 174.900 0.028 0.000 1.132 150 G CA -0.093 45.017 45.100 0.016 0.000 0.782 150 G HN 0.706 nan 8.290 nan 0.000 0.538 151 Y N 1.924 122.199 120.300 -0.043 0.000 2.393 151 Y HA 0.374 4.924 4.550 0.000 0.000 0.338 151 Y C 0.437 176.320 175.900 -0.029 0.000 1.029 151 Y CA -0.891 57.184 58.100 -0.041 0.000 1.239 151 Y CB 0.459 38.895 38.460 -0.041 0.000 1.170 151 Y HN 0.119 nan 8.280 nan 0.000 0.515 152 Q N 4.916 124.376 119.800 -0.567 0.000 2.279 152 Q HA 0.170 4.510 4.340 0.000 0.000 0.256 152 Q C 0.958 176.651 176.000 -0.512 0.000 0.937 152 Q CA -0.453 55.117 55.803 -0.389 0.000 0.933 152 Q CB 1.852 30.410 28.738 -0.301 0.000 1.189 152 Q HN 0.787 nan 8.270 nan 0.000 0.417 153 V N 1.860 121.711 119.914 -0.105 0.000 2.688 153 V HA -0.243 3.877 4.120 0.000 0.000 0.256 153 V C 0.599 176.672 176.094 -0.035 0.000 1.084 153 V CA 1.491 63.827 62.300 0.060 0.000 1.103 153 V CB -0.614 31.253 31.823 0.074 0.000 0.688 153 V HN 0.704 nan 8.190 nan 0.000 0.480 154 E N 0.000 120.129 120.200 -0.119 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 154 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440