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 1law_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYIRQGITQ WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 5.046 126.272 121.223 0.006 0.000 2.525 2 L HA 0.100 4.408 4.340 -0.052 0.000 0.278 2 L C 0.910 177.784 176.870 0.006 0.000 1.218 2 L CA 0.048 54.892 54.840 0.006 0.000 0.878 2 L CB 0.542 42.611 42.059 0.015 0.000 1.127 2 L HN 0.771 nan 8.230 nan 0.000 0.492 3 K N 2.118 122.517 120.400 -0.001 0.000 2.426 3 K HA 0.115 4.403 4.320 -0.052 0.000 0.193 3 K C 0.128 176.725 176.600 -0.004 0.000 1.028 3 K CA 0.408 56.695 56.287 -0.001 0.000 1.047 3 K CB 0.288 32.785 32.500 -0.006 0.000 0.821 3 K HN 0.524 nan 8.250 nan 0.000 0.513 4 Q N -0.179 119.612 119.800 -0.014 0.000 2.372 4 Q HA 0.338 4.647 4.340 -0.052 0.000 0.273 4 Q C -1.273 174.707 176.000 -0.034 0.000 1.078 4 Q CA -0.513 55.268 55.803 -0.037 0.000 0.806 4 Q CB 2.785 31.484 28.738 -0.064 0.000 1.332 4 Q HN -0.192 nan 8.270 nan 0.000 0.435 5 V N 2.909 122.790 119.914 -0.056 0.000 2.583 5 V HA 0.173 4.262 4.120 -0.052 0.000 0.287 5 V C -0.461 175.554 176.094 -0.132 0.000 1.051 5 V CA 0.123 62.389 62.300 -0.056 0.000 1.010 5 V CB 1.287 33.041 31.823 -0.117 0.000 0.988 5 V HN 0.742 nan 8.190 nan 0.000 0.478 6 E N 5.019 125.154 120.200 -0.108 0.000 2.176 6 E HA 0.617 4.936 4.350 -0.052 0.000 0.267 6 E C -1.103 175.342 176.600 -0.258 0.000 0.893 6 E CA -0.418 55.838 56.400 -0.240 0.000 0.761 6 E CB 2.279 31.877 29.700 -0.171 0.000 1.133 6 E HN 0.518 nan 8.360 nan 0.000 0.409 7 I N 3.169 123.456 120.570 -0.472 0.000 2.545 7 I HA 0.440 4.578 4.170 -0.052 0.000 0.292 7 I C -1.103 174.735 176.117 -0.466 0.000 1.040 7 I CA -0.847 60.282 61.300 -0.286 0.000 1.068 7 I CB 1.119 38.981 38.000 -0.231 0.000 1.251 7 I HN 0.390 nan 8.210 nan 0.000 0.424 8 F N 2.560 122.537 119.950 0.046 0.000 2.540 8 F HA 0.684 5.178 4.527 -0.055 0.000 0.317 8 F C 0.231 176.094 175.800 0.106 0.000 1.104 8 F CA -0.753 57.298 58.000 0.085 0.000 0.913 8 F CB 2.293 41.356 39.000 0.105 0.000 1.170 8 F HN 0.347 nan 8.300 nan 0.000 0.450 9 T N -1.252 113.472 114.554 0.284 0.000 2.900 9 T HA 0.748 5.067 4.350 -0.052 0.000 0.303 9 T C -1.773 173.058 174.700 0.219 0.000 1.142 9 T CA -0.601 61.636 62.100 0.229 0.000 1.007 9 T CB 2.724 71.691 68.868 0.165 0.000 1.156 9 T HN 0.529 nan 8.240 nan 0.000 0.490 10 D N -0.842 119.684 120.400 0.209 0.000 2.623 10 D HA 0.679 5.288 4.640 -0.052 0.000 0.241 10 D C -0.798 175.616 176.300 0.191 0.000 1.241 10 D CA -0.073 54.035 54.000 0.179 0.000 0.788 10 D CB 2.166 43.058 40.800 0.154 0.000 1.413 10 D HN 1.078 nan 8.370 nan 0.000 0.429 11 G N -0.134 108.759 108.800 0.155 0.000 2.620 11 G HA2 0.577 4.506 3.960 -0.052 0.000 0.301 11 G HA3 0.577 4.506 3.960 -0.052 0.000 0.301 11 G C -1.412 173.549 174.900 0.101 0.000 1.347 11 G CA -0.453 44.737 45.100 0.149 0.000 0.971 11 G HN 0.308 nan 8.290 nan 0.000 0.488 12 S N -1.133 114.621 115.700 0.091 0.000 2.564 12 S HA 0.743 5.182 4.470 -0.052 0.000 0.274 12 S C -1.434 173.190 174.600 0.040 0.000 1.124 12 S CA -0.534 57.700 58.200 0.057 0.000 0.869 12 S CB 1.716 64.948 63.200 0.052 0.000 1.105 12 S HN 1.197 nan 8.310 nan 0.000 0.472 13 C N 3.738 123.049 119.300 0.018 0.000 2.985 13 C HA 0.524 4.953 4.460 -0.052 0.000 0.332 13 C C 0.580 175.567 174.990 -0.005 0.000 1.164 13 C CA -0.572 58.444 59.018 -0.002 0.000 1.347 13 C CB 0.638 28.360 27.740 -0.030 0.000 1.764 13 C HN 0.995 nan 8.230 nan 0.000 0.489 14 L N 3.302 124.519 121.223 -0.010 0.000 2.585 14 L HA 0.413 4.721 4.340 -0.052 0.000 0.226 14 L C 1.224 178.086 176.870 -0.013 0.000 1.113 14 L CA 0.861 55.696 54.840 -0.008 0.000 0.876 14 L CB -0.233 41.824 42.059 -0.004 0.000 1.072 14 L HN 0.846 nan 8.230 nan 0.000 0.468 15 G N -1.032 107.752 108.800 -0.026 0.000 2.682 15 G HA2 0.258 4.186 3.960 -0.052 0.000 0.303 15 G HA3 0.258 4.186 3.960 -0.052 0.000 0.303 15 G C -1.610 173.266 174.900 -0.040 0.000 1.341 15 G CA -0.393 44.692 45.100 -0.026 0.000 0.784 15 G HN -0.114 nan 8.290 nan 0.000 0.497 16 N N 1.330 120.013 118.700 -0.027 0.000 2.752 16 N HA 0.435 5.144 4.740 -0.052 0.000 0.260 16 N C -2.259 173.255 175.510 0.008 0.000 1.562 16 N CA -0.987 52.051 53.050 -0.020 0.000 0.788 16 N CB 0.981 39.470 38.487 0.004 0.000 1.192 16 N HN 0.495 nan 8.380 nan 0.000 0.503 17 P HA 0.739 nan 4.420 nan 0.000 0.281 17 P C -0.147 177.089 177.300 -0.108 0.000 1.264 17 P CA -0.451 62.555 63.100 -0.157 0.000 0.824 17 P CB 1.827 33.311 31.700 -0.360 0.000 1.092 18 G N -0.139 108.580 108.800 -0.134 0.000 2.645 18 G HA2 0.530 4.459 3.960 -0.052 0.000 0.292 18 G HA3 0.530 4.459 3.960 -0.052 0.000 0.292 18 G C -3.285 171.573 174.900 -0.069 0.000 1.415 18 G CA -1.079 43.975 45.100 -0.076 0.000 0.785 18 G HN 0.386 nan 8.290 nan 0.000 0.483 19 P HA 0.418 nan 4.420 nan 0.000 0.276 19 P C 0.158 177.465 177.300 0.012 0.000 1.243 19 P CA 0.272 63.372 63.100 -0.000 0.000 0.768 19 P CB 1.546 33.246 31.700 0.001 0.000 0.856 20 G N 1.329 110.160 108.800 0.050 0.000 2.866 20 G HA2 0.795 4.723 3.960 -0.052 0.000 0.289 20 G HA3 0.795 4.723 3.960 -0.052 0.000 0.289 20 G C -1.057 173.921 174.900 0.130 0.000 1.396 20 G CA -0.839 44.300 45.100 0.064 0.000 0.848 20 G HN 0.671 nan 8.290 nan 0.000 0.515 21 G N -1.931 106.946 108.800 0.128 0.000 2.600 21 G HA2 0.731 4.660 3.960 -0.052 0.000 0.293 21 G HA3 0.731 4.660 3.960 -0.052 0.000 0.293 21 G C -1.762 173.250 174.900 0.186 0.000 1.408 21 G CA -0.249 44.930 45.100 0.133 0.000 0.782 21 G HN 1.541 nan 8.290 nan 0.000 0.482 22 Y N -1.734 118.650 120.300 0.141 0.000 2.615 22 Y HA 0.856 5.395 4.550 -0.018 0.000 0.341 22 Y C -0.127 175.846 175.900 0.122 0.000 1.089 22 Y CA -1.540 56.633 58.100 0.121 0.000 1.049 22 Y CB 1.653 40.189 38.460 0.126 0.000 1.296 22 Y HN 1.051 nan 8.280 nan 0.000 0.470 23 G N 0.446 109.454 108.800 0.346 0.000 2.662 23 G HA2 0.785 4.714 3.960 -0.052 0.000 0.302 23 G HA3 0.785 4.714 3.960 -0.052 0.000 0.302 23 G C -2.007 173.117 174.900 0.374 0.000 1.389 23 G CA -0.595 44.664 45.100 0.265 0.000 0.998 23 G HN 1.290 nan 8.290 nan 0.000 0.502 24 A N 1.834 124.893 122.820 0.397 0.000 2.488 24 A HA 0.787 5.076 4.320 -0.052 0.000 0.298 24 A C -1.135 176.684 177.584 0.392 0.000 1.044 24 A CA -0.501 51.763 52.037 0.378 0.000 0.693 24 A CB 1.202 20.404 19.000 0.338 0.000 1.272 24 A HN 0.691 nan 8.150 nan 0.000 0.402 25 I N 2.259 123.037 120.570 0.346 0.000 2.406 25 I HA 0.462 4.601 4.170 -0.052 0.000 0.290 25 I C -1.008 175.324 176.117 0.358 0.000 0.999 25 I CA -0.779 60.704 61.300 0.305 0.000 1.124 25 I CB 1.892 40.020 38.000 0.214 0.000 1.289 25 I HN 0.586 nan 8.210 nan 0.000 0.441 26 L N 7.273 128.682 121.223 0.310 0.000 2.349 26 L HA 0.512 4.820 4.340 -0.052 0.000 0.278 26 L C -0.727 176.273 176.870 0.217 0.000 0.996 26 L CA -0.220 54.775 54.840 0.259 0.000 0.825 26 L CB 1.165 43.444 42.059 0.367 0.000 1.243 26 L HN 0.469 nan 8.230 nan 0.000 0.412 27 R N 5.017 125.630 120.500 0.189 0.000 2.280 27 R HA 0.323 4.632 4.340 -0.052 0.000 0.326 27 R C -1.721 174.696 176.300 0.195 0.000 1.080 27 R CA -0.533 55.667 56.100 0.167 0.000 1.002 27 R CB 0.760 31.151 30.300 0.151 0.000 1.136 27 R HN 0.537 nan 8.270 nan 0.000 0.509 28 Y N 3.998 124.318 120.300 0.033 0.000 2.338 28 Y HA 0.283 4.799 4.550 -0.056 0.000 0.333 28 Y C 0.419 176.327 175.900 0.014 0.000 0.968 28 Y CA -1.024 57.087 58.100 0.018 0.000 1.123 28 Y CB 0.389 38.870 38.460 0.035 0.000 1.165 28 Y HN 0.569 nan 8.280 nan 0.000 0.452 29 R N 2.789 123.215 120.500 -0.124 0.000 4.025 29 R HA -0.213 4.096 4.340 -0.052 0.000 0.279 29 R C 0.768 177.021 176.300 -0.079 0.000 0.251 29 R CA 1.622 57.593 56.100 -0.215 0.000 0.968 29 R CB -1.826 28.230 30.300 -0.407 0.000 0.994 29 R HN 0.943 nan 8.270 nan 0.000 0.562 30 G N 2.063 110.816 108.800 -0.078 0.000 3.651 30 G HA2 0.310 4.238 3.960 -0.052 0.000 0.279 30 G HA3 0.310 4.238 3.960 -0.052 0.000 0.279 30 G C 0.228 175.117 174.900 -0.018 0.000 1.024 30 G CA -0.254 44.825 45.100 -0.034 0.000 0.813 30 G HN 0.097 nan 8.290 nan 0.000 0.518 31 R N 0.056 120.549 120.500 -0.011 0.000 2.856 31 R HA 0.568 4.876 4.340 -0.052 0.000 0.258 31 R C -1.102 175.225 176.300 0.046 0.000 1.066 31 R CA -0.720 55.384 56.100 0.007 0.000 1.045 31 R CB 1.851 32.150 30.300 -0.001 0.000 1.178 31 R HN 0.131 nan 8.270 nan 0.000 0.499 32 E N 1.586 121.805 120.200 0.032 0.000 2.185 32 E HA 0.214 4.532 4.350 -0.052 0.000 0.261 32 E C -1.261 175.345 176.600 0.009 0.000 0.879 32 E CA -0.438 55.990 56.400 0.047 0.000 0.756 32 E CB 1.194 30.911 29.700 0.029 0.000 1.152 32 E HN 0.241 nan 8.360 nan 0.000 0.416 33 K N 1.980 122.389 120.400 0.015 0.000 2.138 33 K HA 0.434 4.723 4.320 -0.052 0.000 0.263 33 K C -0.971 175.515 176.600 -0.190 0.000 0.965 33 K CA -0.488 55.714 56.287 -0.143 0.000 0.868 33 K CB 2.018 34.411 32.500 -0.178 0.000 1.083 33 K HN 0.302 nan 8.250 nan 0.000 0.443 34 T N 2.738 117.090 114.554 -0.337 0.000 2.812 34 T HA 0.492 4.810 4.350 -0.052 0.000 0.282 34 T C -1.092 173.405 174.700 -0.339 0.000 0.990 34 T CA -0.619 61.371 62.100 -0.183 0.000 0.960 34 T CB 0.289 69.113 68.868 -0.072 0.000 0.948 34 T HN 0.229 nan 8.240 nan 0.000 0.438 35 F N 1.539 121.561 119.950 0.119 0.000 2.495 35 F HA 0.749 5.247 4.527 -0.049 0.000 0.327 35 F C 0.635 176.499 175.800 0.107 0.000 1.103 35 F CA -0.706 57.392 58.000 0.164 0.000 0.949 35 F CB 2.187 41.358 39.000 0.286 0.000 1.142 35 F HN 0.488 nan 8.300 nan 0.000 0.457 36 S N 1.887 117.630 115.700 0.072 0.000 2.560 36 S HA 0.859 5.298 4.470 -0.052 0.000 0.283 36 S C -1.634 172.708 174.600 -0.430 0.000 1.141 36 S CA -0.283 57.718 58.200 -0.332 0.000 0.902 36 S CB 1.147 64.258 63.200 -0.148 0.000 1.104 36 S HN 1.170 nan 8.310 nan 0.000 0.454 37 A N 2.355 124.733 122.820 -0.738 0.000 2.612 37 A HA 0.916 5.204 4.320 -0.052 0.000 0.293 37 A C -0.182 177.176 177.584 -0.377 0.000 1.075 37 A CA -0.256 51.510 52.037 -0.452 0.000 0.680 37 A CB 1.162 19.965 19.000 -0.328 0.000 1.279 37 A HN 1.399 nan 8.150 nan 0.000 0.411 38 G N -0.595 108.021 108.800 -0.306 0.000 2.453 38 G HA2 0.638 4.567 3.960 -0.052 0.000 0.323 38 G HA3 0.638 4.567 3.960 -0.052 0.000 0.323 38 G C -1.662 173.047 174.900 -0.318 0.000 1.198 38 G CA -0.407 44.600 45.100 -0.154 0.000 0.959 38 G HN 0.521 nan 8.290 nan 0.000 0.482 39 Y N -0.088 120.208 120.300 -0.008 0.000 2.425 39 Y HA 0.324 4.855 4.550 -0.033 0.000 0.344 39 Y C 1.727 177.615 175.900 -0.021 0.000 0.969 39 Y CA -0.336 57.764 58.100 0.001 0.000 1.052 39 Y CB 2.516 40.986 38.460 0.016 0.000 1.215 39 Y HN 0.706 nan 8.280 nan 0.000 0.451 40 T N -0.565 114.056 114.554 0.111 0.000 2.788 40 T HA -0.131 4.188 4.350 -0.052 0.000 0.268 40 T C 0.693 175.409 174.700 0.027 0.000 1.044 40 T CA 1.170 63.300 62.100 0.050 0.000 1.139 40 T CB 0.049 68.938 68.868 0.035 0.000 0.867 40 T HN 0.563 nan 8.240 nan 0.000 0.454 41 R N 0.149 120.662 120.500 0.021 0.000 2.569 41 R HA 0.502 4.811 4.340 -0.052 0.000 0.293 41 R C -1.260 174.897 176.300 -0.239 0.000 1.186 41 R CA -0.198 55.849 56.100 -0.088 0.000 0.956 41 R CB 1.700 31.978 30.300 -0.036 0.000 1.196 41 R HN 0.293 nan 8.270 nan 0.000 0.444 42 T N 0.641 114.998 114.554 -0.328 0.000 2.637 42 T HA 0.501 4.820 4.350 -0.052 0.000 0.303 42 T C -1.147 173.299 174.700 -0.422 0.000 1.288 42 T CA -0.121 61.705 62.100 -0.457 0.000 1.040 42 T CB 1.444 70.188 68.868 -0.208 0.000 1.644 42 T HN 0.592 nan 8.240 nan 0.000 0.480 43 T N -0.642 113.738 114.554 -0.290 0.000 2.907 43 T HA 0.451 4.770 4.350 -0.052 0.000 0.290 43 T C 0.901 175.531 174.700 -0.117 0.000 1.066 43 T CA -0.516 61.477 62.100 -0.178 0.000 1.012 43 T CB 1.473 70.270 68.868 -0.119 0.000 1.184 43 T HN 0.598 nan 8.240 nan 0.000 0.522 44 N N 0.630 119.276 118.700 -0.089 0.000 2.084 44 N HA -0.137 4.572 4.740 -0.052 0.000 0.190 44 N C 1.654 177.108 175.510 -0.094 0.000 1.030 44 N CA 1.997 55.012 53.050 -0.060 0.000 0.849 44 N CB -0.347 38.117 38.487 -0.038 0.000 1.012 44 N HN 0.704 nan 8.380 nan 0.000 0.423 45 N N -0.461 118.121 118.700 -0.197 0.000 2.120 45 N HA -0.083 4.626 4.740 -0.052 0.000 0.188 45 N C 1.596 176.971 175.510 -0.226 0.000 1.024 45 N CA 0.760 53.578 53.050 -0.387 0.000 0.852 45 N CB -0.010 37.901 38.487 -0.961 0.000 1.003 45 N HN 0.230 nan 8.380 nan 0.000 0.424 46 R N 0.178 120.579 120.500 -0.165 0.000 2.092 46 R HA 0.048 4.356 4.340 -0.052 0.000 0.231 46 R C 1.935 178.154 176.300 -0.136 0.000 1.119 46 R CA 0.933 56.953 56.100 -0.133 0.000 0.970 46 R CB -0.097 30.129 30.300 -0.122 0.000 0.864 46 R HN 0.251 nan 8.270 nan 0.000 0.440 47 M N 0.555 120.099 119.600 -0.093 0.000 2.175 47 M HA -0.112 4.337 4.480 -0.052 0.000 0.264 47 M C 1.760 178.074 176.300 0.024 0.000 1.063 47 M CA 1.577 56.873 55.300 -0.006 0.000 1.119 47 M CB -0.588 32.049 32.600 0.061 0.000 1.377 47 M HN 0.153 nan 8.290 nan 0.000 0.415 48 E N 0.218 120.428 120.200 0.016 0.000 2.077 48 E HA -0.130 4.189 4.350 -0.052 0.000 0.193 48 E C 2.177 178.785 176.600 0.014 0.000 0.989 48 E CA 0.931 57.366 56.400 0.058 0.000 0.800 48 E CB -0.051 29.713 29.700 0.106 0.000 0.746 48 E HN 0.413 nan 8.360 nan 0.000 0.452 49 L N 0.054 121.248 121.223 -0.049 0.000 2.093 49 L HA -0.144 4.165 4.340 -0.052 0.000 0.208 49 L C 2.508 179.267 176.870 -0.185 0.000 1.085 49 L CA 0.643 55.391 54.840 -0.152 0.000 0.755 49 L CB -0.159 41.736 42.059 -0.274 0.000 0.904 49 L HN 0.269 nan 8.230 nan 0.000 0.435 50 M N -0.135 119.333 119.600 -0.221 0.000 2.213 50 M HA -0.126 4.323 4.480 -0.052 0.000 0.263 50 M C 2.207 178.174 176.300 -0.555 0.000 1.062 50 M CA 1.832 56.922 55.300 -0.350 0.000 1.105 50 M CB -0.307 32.091 32.600 -0.337 0.000 1.385 50 M HN 0.186 nan 8.290 nan 0.000 0.417 51 A N -0.186 122.382 122.820 -0.421 0.000 1.858 51 A HA -0.010 4.278 4.320 -0.052 0.000 0.216 51 A C 2.371 179.826 177.584 -0.216 0.000 1.190 51 A CA 2.149 53.995 52.037 -0.318 0.000 0.617 51 A CB -1.503 17.515 19.000 0.029 0.000 0.827 51 A HN 0.607 nan 8.150 nan 0.000 0.443 52 A N -0.087 122.664 122.820 -0.114 0.000 1.877 52 A HA -0.087 4.202 4.320 -0.052 0.000 0.216 52 A C 2.140 179.640 177.584 -0.138 0.000 1.186 52 A CA 1.556 53.556 52.037 -0.061 0.000 0.620 52 A CB -0.688 18.354 19.000 0.071 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.443 53 I N -0.396 120.069 120.570 -0.175 0.000 2.076 53 I HA -0.259 3.880 4.170 -0.052 0.000 0.237 53 I C 2.368 178.340 176.117 -0.243 0.000 1.059 53 I CA 1.585 62.779 61.300 -0.176 0.000 1.317 53 I CB -0.659 37.243 38.000 -0.164 0.000 1.037 53 I HN 0.156 nan 8.210 nan 0.000 0.398 54 V N 1.177 120.882 119.914 -0.349 0.000 2.324 54 V HA -0.339 3.750 4.120 -0.052 0.000 0.250 54 V C 2.693 178.386 176.094 -0.668 0.000 1.060 54 V CA 2.122 64.149 62.300 -0.456 0.000 1.042 54 V CB -1.161 30.379 31.823 -0.472 0.000 0.650 54 V HN 0.543 nan 8.190 nan 0.000 0.450 55 A N -0.448 122.024 122.820 -0.580 0.000 1.898 55 A HA -0.106 4.183 4.320 -0.052 0.000 0.216 55 A C 2.211 179.583 177.584 -0.354 0.000 1.181 55 A CA 1.680 53.411 52.037 -0.510 0.000 0.620 55 A CB -0.445 18.417 19.000 -0.231 0.000 0.819 55 A HN 0.501 nan 8.150 nan 0.000 0.442 56 L N -0.789 120.271 121.223 -0.272 0.000 2.072 56 L HA -0.138 4.171 4.340 -0.052 0.000 0.205 56 L C 2.421 179.201 176.870 -0.150 0.000 1.079 56 L CA 1.313 56.024 54.840 -0.215 0.000 0.752 56 L CB -0.566 41.423 42.059 -0.117 0.000 0.906 56 L HN 0.425 nan 8.230 nan 0.000 0.436 57 E N 0.220 120.330 120.200 -0.150 0.000 2.331 57 E HA -0.199 4.120 4.350 -0.052 0.000 0.199 57 E C 2.062 178.607 176.600 -0.092 0.000 1.008 57 E CA 0.832 57.174 56.400 -0.096 0.000 0.843 57 E CB -0.075 29.570 29.700 -0.092 0.000 0.761 57 E HN 0.496 nan 8.360 nan 0.000 0.507 58 A N 0.735 123.463 122.820 -0.154 0.000 2.119 58 A HA 0.019 4.308 4.320 -0.052 0.000 0.216 58 A C 1.042 178.591 177.584 -0.060 0.000 1.152 58 A CA 0.148 52.159 52.037 -0.043 0.000 0.708 58 A CB -0.095 18.938 19.000 0.055 0.000 0.805 58 A HN 0.075 nan 8.150 nan 0.000 0.460 59 L N 0.183 121.283 121.223 -0.204 0.000 2.367 59 L HA 0.179 4.488 4.340 -0.052 0.000 0.275 59 L C 0.937 177.802 176.870 -0.009 0.000 1.129 59 L CA -0.594 54.072 54.840 -0.291 0.000 0.839 59 L CB 0.742 42.559 42.059 -0.404 0.000 1.133 59 L HN 0.029 nan 8.230 nan 0.000 0.453 60 K N 1.907 122.374 120.400 0.111 0.000 2.353 60 K HA 0.130 4.419 4.320 -0.052 0.000 0.195 60 K C 0.281 176.897 176.600 0.027 0.000 1.031 60 K CA 0.306 56.649 56.287 0.093 0.000 1.079 60 K CB 0.342 32.926 32.500 0.140 0.000 0.857 60 K HN 0.645 nan 8.250 nan 0.000 0.535 61 E N -0.330 119.896 120.200 0.045 0.000 2.433 61 E HA 0.212 4.530 4.350 -0.052 0.000 0.273 61 E C -0.753 175.804 176.600 -0.072 0.000 0.950 61 E CA -0.690 55.669 56.400 -0.069 0.000 0.796 61 E CB 0.708 30.436 29.700 0.048 0.000 1.330 61 E HN -0.016 nan 8.360 nan 0.000 0.455 62 H N -0.184 118.938 119.070 0.087 0.000 2.929 62 H HA 0.242 4.767 4.556 -0.051 0.000 0.317 62 H C -0.145 175.310 175.328 0.212 0.000 1.031 62 H CA 0.016 56.117 56.048 0.089 0.000 1.466 62 H CB 0.364 30.128 29.762 0.003 0.000 1.482 62 H HN 0.389 nan 8.280 nan 0.000 0.561 63 C N 2.483 122.095 119.300 0.519 0.000 2.771 63 C HA 0.307 4.735 4.460 -0.052 0.000 0.333 63 C C 0.376 175.433 174.990 0.111 0.000 1.267 63 C CA -0.856 58.279 59.018 0.196 0.000 1.721 63 C CB 1.725 29.447 27.740 -0.031 0.000 2.222 63 C HN 0.731 nan 8.230 nan 0.000 0.485 64 E N 0.920 121.130 120.200 0.017 0.000 2.092 64 E HA 0.540 4.859 4.350 -0.052 0.000 0.271 64 E C -1.091 175.443 176.600 -0.109 0.000 0.919 64 E CA -0.135 56.246 56.400 -0.032 0.000 0.760 64 E CB 1.359 31.045 29.700 -0.024 0.000 1.106 64 E HN 0.379 nan 8.360 nan 0.000 0.408 65 V N 3.840 123.649 119.914 -0.175 0.000 2.881 65 V HA 0.497 4.586 4.120 -0.052 0.000 0.316 65 V C -0.113 175.793 176.094 -0.313 0.000 1.070 65 V CA -0.980 61.157 62.300 -0.273 0.000 0.976 65 V CB 2.202 33.800 31.823 -0.375 0.000 1.038 65 V HN 0.646 nan 8.190 nan 0.000 0.446 66 I N 3.509 123.868 120.570 -0.353 0.000 2.497 66 I HA 0.524 4.663 4.170 -0.052 0.000 0.284 66 I C -1.682 174.142 176.117 -0.487 0.000 1.060 66 I CA -0.542 60.525 61.300 -0.388 0.000 1.071 66 I CB 1.365 39.188 38.000 -0.295 0.000 1.216 66 I HN 0.588 nan 8.210 nan 0.000 0.442 67 L N 7.097 127.973 121.223 -0.578 0.000 2.305 67 L HA 0.497 4.806 4.340 -0.052 0.000 0.284 67 L C -0.479 176.184 176.870 -0.345 0.000 1.013 67 L CA -0.173 54.348 54.840 -0.532 0.000 0.819 67 L CB 1.736 43.367 42.059 -0.714 0.000 1.227 67 L HN 0.644 nan 8.230 nan 0.000 0.417 68 S N 3.418 118.954 115.700 -0.274 0.000 2.456 68 S HA 0.703 5.141 4.470 -0.052 0.000 0.316 68 S C -0.636 174.051 174.600 0.145 0.000 1.089 68 S CA -0.271 57.900 58.200 -0.049 0.000 1.101 68 S CB 1.284 64.473 63.200 -0.019 0.000 0.995 68 S HN 0.739 nan 8.310 nan 0.000 0.468 69 T N 2.097 116.795 114.554 0.241 0.000 2.889 69 T HA 0.392 4.711 4.350 -0.052 0.000 0.315 69 T C -0.911 173.984 174.700 0.325 0.000 1.291 69 T CA -0.570 61.711 62.100 0.302 0.000 1.028 69 T CB 1.449 70.539 68.868 0.371 0.000 1.235 69 T HN 0.723 nan 8.240 nan 0.000 0.491 70 D N 1.220 121.764 120.400 0.241 0.000 2.395 70 D HA 0.162 4.771 4.640 -0.052 0.000 0.213 70 D C 0.631 177.024 176.300 0.154 0.000 1.110 70 D CA -0.190 53.922 54.000 0.185 0.000 0.835 70 D CB 0.160 41.032 40.800 0.120 0.000 0.965 70 D HN 0.300 nan 8.370 nan 0.000 0.505 71 S N 0.533 116.343 115.700 0.183 0.000 2.488 71 S HA -0.002 4.436 4.470 -0.052 0.000 0.278 71 S C 1.059 175.686 174.600 0.045 0.000 1.259 71 S CA -0.364 57.922 58.200 0.142 0.000 1.061 71 S CB 1.237 64.548 63.200 0.185 0.000 0.910 71 S HN 0.308 nan 8.310 nan 0.000 0.491 72 Q N 4.354 124.170 119.800 0.028 0.000 2.137 72 Q HA -0.129 4.179 4.340 -0.052 0.000 0.198 72 Q C 1.297 177.254 176.000 -0.072 0.000 0.960 72 Q CA 1.184 56.941 55.803 -0.077 0.000 0.847 72 Q CB -0.267 28.464 28.738 -0.012 0.000 0.915 72 Q HN 0.983 nan 8.270 nan 0.000 0.448 73 Y N 1.233 121.517 120.300 -0.027 0.000 2.114 73 Y HA -0.233 4.285 4.550 -0.053 0.000 0.284 73 Y C 1.846 177.791 175.900 0.074 0.000 1.143 73 Y CA 1.795 59.951 58.100 0.093 0.000 1.135 73 Y CB -0.268 38.313 38.460 0.202 0.000 0.980 73 Y HN 0.108 nan 8.280 nan 0.000 0.499 74 I N -0.122 120.493 120.570 0.074 0.000 2.179 74 I HA -0.345 3.793 4.170 -0.052 0.000 0.242 74 I C 2.733 178.647 176.117 -0.339 0.000 1.088 74 I CA 1.781 63.074 61.300 -0.013 0.000 1.357 74 I CB -0.540 37.522 38.000 0.103 0.000 1.051 74 I HN 0.184 nan 8.210 nan 0.000 0.409 75 R N 1.007 121.106 120.500 -0.669 0.000 2.080 75 R HA -0.225 4.084 4.340 -0.052 0.000 0.236 75 R C 2.320 178.038 176.300 -0.970 0.000 1.137 75 R CA 1.797 57.111 56.100 -1.309 0.000 0.943 75 R CB -0.229 29.117 30.300 -1.591 0.000 0.846 75 R HN 0.426 nan 8.270 nan 0.000 0.431 76 Q N -0.775 118.490 119.800 -0.892 0.000 2.061 76 Q HA -0.138 4.171 4.340 -0.052 0.000 0.204 76 Q C 2.079 177.052 176.000 -1.713 0.000 0.984 76 Q CA 1.619 56.673 55.803 -1.247 0.000 0.846 76 Q CB -0.290 27.634 28.738 -1.356 0.000 0.902 76 Q HN 0.589 nan 8.270 nan 0.000 0.421 77 G N 1.349 109.306 108.800 -1.405 0.000 2.480 77 G HA2 -0.243 3.686 3.960 -0.052 0.000 0.216 77 G HA3 -0.243 3.686 3.960 -0.052 0.000 0.216 77 G C 1.396 175.841 174.900 -0.758 0.000 1.200 77 G CA 0.697 45.134 45.100 -1.105 0.000 0.782 77 G HN 0.187 nan 8.290 nan 0.000 0.554 78 I N 1.935 122.219 120.570 -0.477 0.000 2.286 78 I HA -0.136 4.003 4.170 -0.052 0.000 0.248 78 I C 3.046 178.951 176.117 -0.354 0.000 1.115 78 I CA 2.100 63.192 61.300 -0.346 0.000 1.392 78 I CB -1.319 36.401 38.000 -0.467 0.000 1.065 78 I HN 0.429 nan 8.210 nan 0.000 0.418 79 T N -2.587 111.682 114.554 -0.476 0.000 3.044 79 T HA 0.019 4.337 4.350 -0.052 0.000 0.255 79 T C 1.612 176.077 174.700 -0.392 0.000 1.073 79 T CA 0.493 62.372 62.100 -0.369 0.000 1.125 79 T CB 0.245 68.903 68.868 -0.350 0.000 0.908 79 T HN 0.362 nan 8.240 nan 0.000 0.480 80 Q N -1.570 117.887 119.800 -0.571 0.000 2.404 80 Q HA 0.273 4.582 4.340 -0.052 0.000 0.262 80 Q C 1.468 177.227 176.000 -0.403 0.000 0.846 80 Q CA -0.172 55.352 55.803 -0.466 0.000 0.978 80 Q CB 0.502 28.936 28.738 -0.507 0.000 1.156 80 Q HN 0.462 nan 8.270 nan 0.000 0.548 81 W N 0.521 121.385 121.300 -0.727 0.000 2.678 81 W HA 0.259 4.886 4.660 -0.054 0.000 0.282 81 W C 1.863 177.610 176.519 -1.287 0.000 1.137 81 W CA -0.390 56.223 57.345 -1.220 0.000 1.515 81 W CB -1.039 27.291 29.460 -1.884 0.000 1.101 81 W HN 0.027 nan 8.180 nan 0.000 0.564 82 I N 0.640 120.732 120.570 -0.797 0.000 2.181 82 I HA -0.440 3.698 4.170 -0.052 0.000 0.247 82 I C 2.623 178.547 176.117 -0.322 0.000 1.081 82 I CA 2.314 63.358 61.300 -0.428 0.000 1.340 82 I CB -0.338 37.565 38.000 -0.161 0.000 1.036 82 I HN 0.007 nan 8.210 nan 0.000 0.417 83 H N 0.994 119.881 119.070 -0.307 0.000 2.290 83 H HA -0.186 4.339 4.556 -0.053 0.000 0.298 83 H C 2.018 177.211 175.328 -0.225 0.000 1.087 83 H CA 2.423 58.343 56.048 -0.214 0.000 1.291 83 H CB 0.007 29.668 29.762 -0.169 0.000 1.369 83 H HN 0.341 nan 8.280 nan 0.000 0.492 84 N N -0.405 118.218 118.700 -0.129 0.000 2.244 84 N HA -0.158 4.551 4.740 -0.052 0.000 0.183 84 N C 1.468 176.892 175.510 -0.143 0.000 1.016 84 N CA 0.847 53.820 53.050 -0.128 0.000 0.866 84 N CB -0.311 38.101 38.487 -0.125 0.000 0.980 84 N HN 0.508 nan 8.380 nan 0.000 0.430 85 W N 1.718 122.796 121.300 -0.371 0.000 2.467 85 W HA 0.087 4.714 4.660 -0.054 0.000 0.275 85 W C 1.929 177.908 176.519 -0.900 0.000 1.239 85 W CA 0.296 57.295 57.345 -0.576 0.000 1.266 85 W CB -0.420 28.607 29.460 -0.721 0.000 1.112 85 W HN 0.151 nan 8.180 nan 0.000 0.576 86 K N 0.162 120.184 120.400 -0.629 0.000 2.155 86 K HA -0.085 4.204 4.320 -0.052 0.000 0.203 86 K C 1.931 178.327 176.600 -0.340 0.000 1.052 86 K CA 0.930 56.833 56.287 -0.639 0.000 0.948 86 K CB -0.137 32.095 32.500 -0.447 0.000 0.728 86 K HN -0.053 nan 8.250 nan 0.000 0.448 87 K N 0.260 120.505 120.400 -0.259 0.000 2.296 87 K HA 0.030 4.318 4.320 -0.052 0.000 0.200 87 K C 1.474 178.018 176.600 -0.094 0.000 1.048 87 K CA 0.572 56.771 56.287 -0.146 0.000 0.966 87 K CB 0.297 32.728 32.500 -0.113 0.000 0.754 87 K HN 0.010 nan 8.250 nan 0.000 0.466 88 R N -0.306 120.132 120.500 -0.103 0.000 2.393 88 R HA 0.058 4.366 4.340 -0.052 0.000 0.244 88 R C 0.379 176.659 176.300 -0.034 0.000 0.920 88 R CA 0.399 56.472 56.100 -0.045 0.000 1.076 88 R CB 0.830 31.127 30.300 -0.005 0.000 1.119 88 R HN 0.277 nan 8.270 nan 0.000 0.524 89 G N 1.091 109.854 108.800 -0.061 0.000 2.221 89 G HA2 -0.268 3.661 3.960 -0.052 0.000 0.265 89 G HA3 -0.268 3.661 3.960 -0.052 0.000 0.265 89 G C -0.358 174.646 174.900 0.174 0.000 1.041 89 G CA 0.280 45.414 45.100 0.056 0.000 0.807 89 G HN 0.564 nan 8.290 nan 0.000 0.502 90 W N -2.068 119.213 121.300 -0.032 0.000 5.158 90 W HA -0.160 4.469 4.660 -0.051 0.000 0.393 90 W C 0.742 177.120 176.519 -0.236 0.000 1.508 90 W CA 1.079 58.328 57.345 -0.159 0.000 0.901 90 W CB -1.562 27.812 29.460 -0.143 0.000 2.676 90 W HN 0.552 nan 8.180 nan 0.000 1.392 91 K N -0.470 119.918 120.400 -0.021 0.000 2.435 91 K HA 0.579 4.867 4.320 -0.052 0.000 0.251 91 K C 0.685 177.263 176.600 -0.036 0.000 0.954 91 K CA -0.455 55.804 56.287 -0.046 0.000 0.820 91 K CB 1.722 34.218 32.500 -0.007 0.000 1.292 91 K HN -0.068 nan 8.250 nan 0.000 0.436 92 T N -1.398 113.129 114.554 -0.046 0.000 2.788 92 T HA 0.253 4.572 4.350 -0.052 0.000 0.287 92 T C 1.357 176.057 174.700 -0.000 0.000 1.007 92 T CA -0.087 62.006 62.100 -0.012 0.000 1.005 92 T CB 1.238 70.083 68.868 -0.039 0.000 1.012 92 T HN 0.582 nan 8.240 nan 0.000 0.530 93 A N 1.219 124.040 122.820 0.002 0.000 1.948 93 A HA -0.111 4.178 4.320 -0.052 0.000 0.220 93 A C 1.728 179.307 177.584 -0.008 0.000 1.177 93 A CA 1.850 53.886 52.037 -0.003 0.000 0.636 93 A CB -1.061 17.935 19.000 -0.008 0.000 0.815 93 A HN 0.983 nan 8.150 nan 0.000 0.449 94 D N -1.883 118.509 120.400 -0.013 0.000 2.370 94 D HA 0.082 4.691 4.640 -0.052 0.000 0.230 94 D C 0.133 176.423 176.300 -0.016 0.000 1.143 94 D CA -0.045 53.947 54.000 -0.015 0.000 0.834 94 D CB -0.127 40.664 40.800 -0.016 0.000 0.944 94 D HN 0.175 nan 8.370 nan 0.000 0.504 95 K N -0.429 119.962 120.400 -0.015 0.000 3.088 95 K HA -0.206 4.082 4.320 -0.052 0.000 0.273 95 K C -0.192 176.395 176.600 -0.022 0.000 1.111 95 K CA 0.636 56.914 56.287 -0.015 0.000 0.803 95 K CB -1.797 30.697 32.500 -0.010 0.000 1.226 95 K HN 0.478 nan 8.250 nan 0.000 0.485 96 K N 0.363 120.744 120.400 -0.031 0.000 2.123 96 K HA 0.369 4.658 4.320 -0.052 0.000 0.248 96 K C -2.468 174.098 176.600 -0.057 0.000 0.969 96 K CA -2.187 54.076 56.287 -0.040 0.000 0.882 96 K CB 1.040 33.514 32.500 -0.043 0.000 1.080 96 K HN -0.244 nan 8.250 nan 0.000 0.441 97 P HA -0.055 nan 4.420 nan 0.000 0.268 97 P C -0.516 176.703 177.300 -0.135 0.000 1.205 97 P CA -0.446 62.604 63.100 -0.083 0.000 0.771 97 P CB 0.486 32.142 31.700 -0.075 0.000 0.858 98 V N 0.868 120.646 119.914 -0.227 0.000 3.096 98 V HA 0.154 4.243 4.120 -0.052 0.000 0.306 98 V C 0.557 176.524 176.094 -0.213 0.000 1.088 98 V CA -0.418 61.662 62.300 -0.367 0.000 1.129 98 V CB 0.059 31.313 31.823 -0.948 0.000 1.014 98 V HN 0.325 nan 8.190 nan 0.000 0.486 99 K N 3.255 123.574 120.400 -0.134 0.000 2.447 99 K HA 0.053 4.342 4.320 -0.052 0.000 0.281 99 K C 0.359 177.065 176.600 0.176 0.000 1.031 99 K CA 0.749 57.052 56.287 0.026 0.000 1.019 99 K CB -0.189 32.373 32.500 0.102 0.000 0.918 99 K HN 1.014 nan 8.250 nan 0.000 0.476 100 N N 1.423 120.211 118.700 0.146 0.000 2.776 100 N HA -0.201 4.508 4.740 -0.052 0.000 0.250 100 N C 0.822 176.441 175.510 0.181 0.000 1.112 100 N CA 0.839 53.999 53.050 0.184 0.000 0.733 100 N CB -1.748 36.910 38.487 0.286 0.000 1.097 100 N HN 0.402 nan 8.380 nan 0.000 0.558 101 V N 1.122 121.062 119.914 0.044 0.000 2.546 101 V HA -0.305 3.784 4.120 -0.052 0.000 0.254 101 V C 2.194 178.192 176.094 -0.161 0.000 1.076 101 V CA 2.806 65.051 62.300 -0.092 0.000 1.087 101 V CB -0.119 31.588 31.823 -0.193 0.000 0.674 101 V HN 0.510 nan 8.190 nan 0.000 0.470 102 D N -0.333 120.003 120.400 -0.106 0.000 2.084 102 D HA -0.236 4.373 4.640 -0.052 0.000 0.194 102 D C 2.070 178.306 176.300 -0.108 0.000 0.990 102 D CA 1.994 55.923 54.000 -0.118 0.000 0.826 102 D CB -0.725 40.024 40.800 -0.084 0.000 0.971 102 D HN 0.492 nan 8.370 nan 0.000 0.453 103 L N -1.263 119.910 121.223 -0.083 0.000 2.027 103 L HA -0.051 4.258 4.340 -0.052 0.000 0.206 103 L C 2.825 179.641 176.870 -0.091 0.000 1.074 103 L CA 1.131 55.895 54.840 -0.125 0.000 0.745 103 L CB -0.681 41.271 42.059 -0.178 0.000 0.898 103 L HN 0.079 nan 8.230 nan 0.000 0.433 104 W N 0.578 121.882 121.300 0.006 0.000 2.363 104 W HA -0.170 4.463 4.660 -0.046 0.000 0.296 104 W C 2.792 179.272 176.519 -0.065 0.000 1.212 104 W CA 0.667 58.074 57.345 0.103 0.000 1.260 104 W CB -0.169 29.475 29.460 0.308 0.000 1.131 104 W HN 0.185 nan 8.180 nan 0.000 0.530 105 Q N -0.123 119.550 119.800 -0.212 0.000 2.119 105 Q HA -0.170 4.139 4.340 -0.052 0.000 0.201 105 Q C 2.207 178.166 176.000 -0.068 0.000 0.972 105 Q CA 1.220 56.813 55.803 -0.350 0.000 0.847 105 Q CB -0.355 28.015 28.738 -0.614 0.000 0.903 105 Q HN 0.307 nan 8.270 nan 0.000 0.433 106 R N 0.565 121.027 120.500 -0.064 0.000 2.070 106 R HA -0.181 4.127 4.340 -0.052 0.000 0.233 106 R C 2.214 178.530 176.300 0.027 0.000 1.137 106 R CA 1.139 57.221 56.100 -0.030 0.000 0.945 106 R CB -0.278 29.987 30.300 -0.058 0.000 0.845 106 R HN 0.194 nan 8.270 nan 0.000 0.430 107 L N 1.424 122.682 121.223 0.058 0.000 2.017 107 L HA -0.183 4.126 4.340 -0.052 0.000 0.208 107 L C 1.723 178.719 176.870 0.209 0.000 1.073 107 L CA 2.370 57.279 54.840 0.116 0.000 0.745 107 L CB -0.883 41.248 42.059 0.121 0.000 0.894 107 L HN 0.262 nan 8.230 nan 0.000 0.432 108 D N -0.731 119.843 120.400 0.289 0.000 2.133 108 D HA -0.240 4.368 4.640 -0.052 0.000 0.195 108 D C 2.097 178.529 176.300 0.220 0.000 0.997 108 D CA 1.638 55.839 54.000 0.336 0.000 0.840 108 D CB -0.068 41.029 40.800 0.495 0.000 0.947 108 D HN 0.465 nan 8.370 nan 0.000 0.452 109 A N 0.198 123.108 122.820 0.150 0.000 1.933 109 A HA 0.054 4.342 4.320 -0.052 0.000 0.218 109 A C 2.353 179.987 177.584 0.083 0.000 1.175 109 A CA 2.138 54.234 52.037 0.098 0.000 0.628 109 A CB -0.985 18.048 19.000 0.056 0.000 0.814 109 A HN 0.348 nan 8.150 nan 0.000 0.444 110 A N -0.466 122.408 122.820 0.090 0.000 1.968 110 A HA 0.095 4.383 4.320 -0.052 0.000 0.217 110 A C 2.121 179.798 177.584 0.155 0.000 1.169 110 A CA 1.243 53.337 52.037 0.096 0.000 0.638 110 A CB -0.477 18.565 19.000 0.069 0.000 0.812 110 A HN 0.459 nan 8.150 nan 0.000 0.446 111 L N -0.761 120.567 121.223 0.176 0.000 2.056 111 L HA -0.063 4.246 4.340 -0.052 0.000 0.207 111 L C 2.608 179.569 176.870 0.150 0.000 1.078 111 L CA 1.003 55.965 54.840 0.204 0.000 0.749 111 L CB -0.649 41.578 42.059 0.280 0.000 0.901 111 L HN 0.466 nan 8.230 nan 0.000 0.433 112 G N -1.243 107.627 108.800 0.116 0.000 2.708 112 G HA2 -0.143 3.786 3.960 -0.052 0.000 0.210 112 G HA3 -0.143 3.786 3.960 -0.052 0.000 0.210 112 G C 1.396 176.296 174.900 0.000 0.000 1.141 112 G CA 0.056 45.197 45.100 0.069 0.000 0.788 112 G HN 0.265 nan 8.290 nan 0.000 0.531 113 Q N -0.262 119.488 119.800 -0.083 0.000 2.356 113 Q HA 0.149 4.457 4.340 -0.052 0.000 0.205 113 Q C -0.071 175.681 176.000 -0.412 0.000 0.901 113 Q CA 0.398 56.074 55.803 -0.212 0.000 0.938 113 Q CB 0.539 29.026 28.738 -0.417 0.000 1.081 113 Q HN 0.706 nan 8.270 nan 0.000 0.517 114 H N -1.104 118.029 119.070 0.104 0.000 2.941 114 H HA 0.348 4.873 4.556 -0.052 0.000 0.344 114 H C -0.657 174.671 175.328 -0.000 0.000 1.235 114 H CA -0.805 55.273 56.048 0.050 0.000 1.149 114 H CB 0.987 30.734 29.762 -0.026 0.000 1.885 114 H HN -0.176 nan 8.280 nan 0.000 0.558 115 Q N 1.668 121.543 119.800 0.124 0.000 2.340 115 Q HA 0.420 4.728 4.340 -0.052 0.000 0.259 115 Q C -0.612 175.363 176.000 -0.041 0.000 0.964 115 Q CA -0.326 55.495 55.803 0.030 0.000 0.900 115 Q CB 1.622 30.365 28.738 0.008 0.000 1.228 115 Q HN 0.325 nan 8.270 nan 0.000 0.449 116 I N 1.989 122.509 120.570 -0.084 0.000 2.377 116 I HA 0.399 4.537 4.170 -0.052 0.000 0.293 116 I C -0.257 175.687 176.117 -0.288 0.000 0.987 116 I CA -0.837 60.297 61.300 -0.277 0.000 1.185 116 I CB 1.540 39.292 38.000 -0.413 0.000 1.341 116 I HN 0.488 nan 8.210 nan 0.000 0.455 117 K N 6.353 126.520 120.400 -0.389 0.000 2.425 117 K HA 0.366 4.655 4.320 -0.052 0.000 0.259 117 K C -1.729 174.609 176.600 -0.436 0.000 0.978 117 K CA -0.393 55.725 56.287 -0.280 0.000 0.883 117 K CB 0.976 33.354 32.500 -0.204 0.000 1.110 117 K HN 0.438 nan 8.250 nan 0.000 0.436 118 W N 2.847 123.922 121.300 -0.374 0.000 2.365 118 W HA 0.266 4.894 4.660 -0.054 0.000 0.316 118 W C 0.004 176.034 176.519 -0.815 0.000 1.164 118 W CA -0.382 56.535 57.345 -0.714 0.000 1.204 118 W CB 1.217 30.057 29.460 -1.034 0.000 1.213 118 W HN 0.484 nan 8.180 nan 0.000 0.539 119 E N 3.547 123.434 120.200 -0.523 0.000 2.267 119 E HA 0.178 4.496 4.350 -0.052 0.000 0.248 119 E C -1.573 174.917 176.600 -0.183 0.000 0.899 119 E CA -0.709 55.497 56.400 -0.323 0.000 0.764 119 E CB 0.523 30.149 29.700 -0.123 0.000 1.227 119 E HN 0.519 nan 8.360 nan 0.000 0.421 120 W N 5.603 126.975 121.300 0.119 0.000 2.481 120 W HA 0.260 4.887 4.660 -0.054 0.000 0.320 120 W C 0.596 177.144 176.519 0.049 0.000 1.209 120 W CA -0.978 56.414 57.345 0.079 0.000 1.400 120 W CB 0.632 30.113 29.460 0.034 0.000 1.361 120 W HN 0.196 nan 8.180 nan 0.000 0.456 121 V N 0.638 120.699 119.914 0.246 0.000 3.134 121 V HA 0.511 4.600 4.120 -0.052 0.000 0.313 121 V C 0.162 176.294 176.094 0.063 0.000 1.069 121 V CA -1.504 60.851 62.300 0.092 0.000 1.048 121 V CB 1.262 33.082 31.823 -0.006 0.000 1.119 121 V HN 0.304 nan 8.190 nan 0.000 0.461 122 K N 1.369 121.740 120.400 -0.049 0.000 2.201 122 K HA 0.372 4.660 4.320 -0.052 0.000 0.278 122 K C 1.394 177.922 176.600 -0.120 0.000 1.027 122 K CA 0.366 56.596 56.287 -0.095 0.000 0.909 122 K CB 1.423 33.774 32.500 -0.249 0.000 1.062 122 K HN 1.020 nan 8.250 nan 0.000 0.465 123 G N 2.945 111.762 108.800 0.029 0.000 2.663 123 G HA2 -0.306 3.622 3.960 -0.052 0.000 0.222 123 G HA3 -0.306 3.622 3.960 -0.052 0.000 0.222 123 G C 0.937 175.876 174.900 0.064 0.000 1.146 123 G CA 1.273 46.421 45.100 0.080 0.000 0.764 123 G HN 0.843 nan 8.290 nan 0.000 0.608 124 H N -1.012 118.068 119.070 0.018 0.000 2.517 124 H HA 0.611 5.136 4.556 -0.052 0.000 0.282 124 H C 0.809 176.138 175.328 0.001 0.000 1.023 124 H CA 0.478 56.532 56.048 0.010 0.000 1.169 124 H CB 0.048 29.817 29.762 0.012 0.000 1.454 124 H HN 0.347 nan 8.280 nan 0.000 0.556 125 A N 0.647 123.233 122.820 -0.390 0.000 2.897 125 A HA 0.477 4.766 4.320 -0.052 0.000 0.230 125 A C 0.761 178.194 177.584 -0.252 0.000 0.896 125 A CA -0.042 51.811 52.037 -0.307 0.000 1.114 125 A CB -0.237 18.505 19.000 -0.429 0.000 1.230 125 A HN 0.505 nan 8.150 nan 0.000 0.481 126 G N -0.583 108.082 108.800 -0.224 0.000 2.532 126 G HA2 0.530 4.459 3.960 -0.052 0.000 0.291 126 G HA3 0.530 4.459 3.960 -0.052 0.000 0.291 126 G C -0.134 174.522 174.900 -0.406 0.000 1.349 126 G CA -0.457 44.432 45.100 -0.351 0.000 1.038 126 G HN 0.475 nan 8.290 nan 0.000 0.518 127 H N -0.456 118.645 119.070 0.050 0.000 2.505 127 H HA 0.217 4.741 4.556 -0.054 0.000 0.358 127 H C -1.435 173.854 175.328 -0.064 0.000 1.304 127 H CA -1.814 54.232 56.048 -0.003 0.000 1.393 127 H CB 0.855 30.621 29.762 0.007 0.000 1.591 127 H HN 0.140 nan 8.280 nan 0.000 0.595 128 P HA -0.125 nan 4.420 nan 0.000 0.219 128 P C 0.853 178.086 177.300 -0.112 0.000 1.146 128 P CA 1.282 64.359 63.100 -0.039 0.000 0.808 128 P CB 0.323 31.998 31.700 -0.042 0.000 0.779 129 E N -0.096 119.960 120.200 -0.241 0.000 2.072 129 E HA -0.159 4.159 4.350 -0.052 0.000 0.191 129 E C 1.737 178.213 176.600 -0.208 0.000 0.985 129 E CA 1.279 57.391 56.400 -0.479 0.000 0.801 129 E CB -0.954 27.819 29.700 -1.545 0.000 0.750 129 E HN 0.383 nan 8.360 nan 0.000 0.452 130 N N 0.628 119.300 118.700 -0.046 0.000 2.188 130 N HA -0.131 4.578 4.740 -0.052 0.000 0.184 130 N C 1.395 176.931 175.510 0.043 0.000 1.018 130 N CA 1.237 54.337 53.050 0.083 0.000 0.858 130 N CB -0.054 38.504 38.487 0.119 0.000 0.989 130 N HN 0.225 nan 8.380 nan 0.000 0.426 131 E N 0.381 120.584 120.200 0.006 0.000 2.106 131 E HA -0.060 4.258 4.350 -0.052 0.000 0.192 131 E C 1.902 178.508 176.600 0.009 0.000 0.984 131 E CA 0.579 56.985 56.400 0.010 0.000 0.806 131 E CB 0.009 29.708 29.700 -0.000 0.000 0.750 131 E HN 0.262 nan 8.360 nan 0.000 0.458 132 R N 0.194 120.687 120.500 -0.011 0.000 2.081 132 R HA -0.114 4.195 4.340 -0.052 0.000 0.235 132 R C 2.175 178.489 176.300 0.023 0.000 1.131 132 R CA 1.323 57.418 56.100 -0.008 0.000 0.960 132 R CB -0.295 29.982 30.300 -0.038 0.000 0.856 132 R HN 0.268 nan 8.270 nan 0.000 0.436 133 C N 0.288 119.618 119.300 0.050 0.000 2.429 133 C HA -0.106 4.323 4.460 -0.052 0.000 0.277 133 C C 2.325 177.369 174.990 0.090 0.000 1.262 133 C CA 0.829 59.906 59.018 0.099 0.000 1.733 133 C CB -0.836 26.996 27.740 0.154 0.000 2.010 133 C HN 0.585 nan 8.230 nan 0.000 0.483 134 D N 0.705 121.151 120.400 0.075 0.000 2.104 134 D HA -0.184 4.425 4.640 -0.052 0.000 0.194 134 D C 2.113 178.441 176.300 0.047 0.000 0.994 134 D CA 1.646 55.686 54.000 0.065 0.000 0.830 134 D CB -0.409 40.425 40.800 0.055 0.000 0.959 134 D HN 0.605 nan 8.370 nan 0.000 0.452 135 E N -0.729 119.492 120.200 0.034 0.000 2.077 135 E HA -0.136 4.183 4.350 -0.052 0.000 0.193 135 E C 2.441 179.050 176.600 0.014 0.000 0.989 135 E CA 0.682 57.094 56.400 0.020 0.000 0.800 135 E CB -0.067 29.639 29.700 0.010 0.000 0.746 135 E HN 0.334 nan 8.360 nan 0.000 0.452 136 L N 0.268 121.502 121.223 0.020 0.000 2.027 136 L HA -0.147 4.161 4.340 -0.052 0.000 0.206 136 L C 2.651 179.519 176.870 -0.003 0.000 1.074 136 L CA 1.080 55.922 54.840 0.005 0.000 0.745 136 L CB -0.495 41.575 42.059 0.018 0.000 0.898 136 L HN 0.168 nan 8.230 nan 0.000 0.433 137 A N 0.257 123.096 122.820 0.032 0.000 1.892 137 A HA -0.255 4.034 4.320 -0.052 0.000 0.218 137 A C 2.414 180.012 177.584 0.023 0.000 1.188 137 A CA 1.928 53.990 52.037 0.043 0.000 0.631 137 A CB -0.578 18.478 19.000 0.093 0.000 0.822 137 A HN 0.317 nan 8.150 nan 0.000 0.447 138 R N -0.768 119.746 120.500 0.024 0.000 2.081 138 R HA -0.069 4.240 4.340 -0.052 0.000 0.235 138 R C 2.518 178.818 176.300 -0.000 0.000 1.131 138 R CA 1.205 57.314 56.100 0.015 0.000 0.960 138 R CB -0.460 29.851 30.300 0.017 0.000 0.856 138 R HN 0.540 nan 8.270 nan 0.000 0.436 139 A N 1.173 123.988 122.820 -0.009 0.000 1.877 139 A HA -0.148 4.140 4.320 -0.052 0.000 0.216 139 A C 2.381 179.946 177.584 -0.032 0.000 1.186 139 A CA 1.749 53.774 52.037 -0.020 0.000 0.620 139 A CB -0.841 18.144 19.000 -0.025 0.000 0.822 139 A HN 0.407 nan 8.150 nan 0.000 0.443 140 A N -0.075 122.716 122.820 -0.048 0.000 1.892 140 A HA 0.054 4.343 4.320 -0.052 0.000 0.218 140 A C 2.490 180.046 177.584 -0.047 0.000 1.188 140 A CA 2.433 54.426 52.037 -0.074 0.000 0.631 140 A CB -1.109 17.813 19.000 -0.129 0.000 0.822 140 A HN 1.217 nan 8.150 nan 0.000 0.447 141 A N -1.470 121.340 122.820 -0.017 0.000 2.070 141 A HA -0.049 4.240 4.320 -0.052 0.000 0.220 141 A C 1.948 179.528 177.584 -0.007 0.000 1.159 141 A CA 1.709 53.746 52.037 0.001 0.000 0.656 141 A CB -0.389 18.619 19.000 0.014 0.000 0.800 141 A HN 0.440 nan 8.150 nan 0.000 0.453 142 M N -0.648 118.943 119.600 -0.014 0.000 2.561 142 M HA 0.104 4.552 4.480 -0.052 0.000 0.238 142 M C 0.606 176.893 176.300 -0.021 0.000 1.131 142 M CA 0.565 55.857 55.300 -0.014 0.000 1.046 142 M CB -0.755 31.837 32.600 -0.013 0.000 1.532 142 M HN 0.564 nan 8.290 nan 0.000 0.497 143 N N 1.375 120.057 118.700 -0.031 0.000 2.700 143 N HA 0.152 4.861 4.740 -0.052 0.000 0.242 143 N C -2.903 172.574 175.510 -0.056 0.000 1.541 143 N CA -0.762 52.265 53.050 -0.039 0.000 0.764 143 N CB 1.671 40.133 38.487 -0.040 0.000 1.319 143 N HN -0.054 nan 8.380 nan 0.000 0.518 144 P HA 0.106 nan 4.420 nan 0.000 0.271 144 P C 0.689 177.940 177.300 -0.082 0.000 1.220 144 P CA 0.214 63.275 63.100 -0.065 0.000 0.768 144 P CB 1.367 33.053 31.700 -0.024 0.000 0.848 145 T N 0.466 114.938 114.554 -0.136 0.000 2.987 145 T HA 0.198 4.516 4.350 -0.052 0.000 0.248 145 T C 0.933 175.553 174.700 -0.133 0.000 0.997 145 T CA 0.030 62.060 62.100 -0.118 0.000 1.013 145 T CB -0.162 68.642 68.868 -0.108 0.000 1.077 145 T HN 0.142 nan 8.240 nan 0.000 0.483 146 L N 1.179 122.252 121.223 -0.249 0.000 2.431 146 L HA 0.601 4.910 4.340 -0.052 0.000 0.260 146 L C 0.145 177.005 176.870 -0.016 0.000 1.098 146 L CA -1.041 53.670 54.840 -0.216 0.000 0.800 146 L CB 1.050 42.774 42.059 -0.557 0.000 1.210 146 L HN 0.215 nan 8.230 nan 0.000 0.465 147 E N 0.517 120.789 120.200 0.121 0.000 2.166 147 E HA 0.088 4.407 4.350 -0.052 0.000 0.275 147 E C -1.357 175.446 176.600 0.340 0.000 0.941 147 E CA -0.669 55.849 56.400 0.197 0.000 0.784 147 E CB 1.305 31.077 29.700 0.120 0.000 1.115 147 E HN 0.406 nan 8.360 nan 0.000 0.399 148 D N 3.819 124.393 120.400 0.289 0.000 2.479 148 D HA 0.114 4.722 4.640 -0.052 0.000 0.218 148 D C 0.447 176.818 176.300 0.118 0.000 1.131 148 D CA -0.065 54.009 54.000 0.123 0.000 0.916 148 D CB 1.022 41.779 40.800 -0.072 0.000 1.022 148 D HN 0.412 nan 8.370 nan 0.000 0.515 149 T N 2.192 116.806 114.554 0.100 0.000 2.595 149 T HA -0.095 4.223 4.350 -0.052 0.000 0.264 149 T C 1.876 176.608 174.700 0.054 0.000 1.058 149 T CA 1.672 63.816 62.100 0.074 0.000 1.166 149 T CB -0.477 68.426 68.868 0.058 0.000 0.863 149 T HN 0.599 nan 8.240 nan 0.000 0.415 150 G N 0.154 108.970 108.800 0.026 0.000 2.549 150 G HA2 -0.216 3.712 3.960 -0.052 0.000 0.222 150 G HA3 -0.216 3.712 3.960 -0.052 0.000 0.222 150 G C 0.478 175.393 174.900 0.025 0.000 1.100 150 G CA 0.397 45.499 45.100 0.005 0.000 0.739 150 G HN 0.600 nan 8.290 nan 0.000 0.577 151 Y N 1.445 121.719 120.300 -0.043 0.000 2.442 151 Y HA 0.419 4.939 4.550 -0.050 0.000 0.330 151 Y C 0.251 176.137 175.900 -0.022 0.000 1.129 151 Y CA -0.416 57.663 58.100 -0.036 0.000 1.365 151 Y CB 0.498 38.936 38.460 -0.037 0.000 1.233 151 Y HN 0.205 nan 8.280 nan 0.000 0.529 152 Q N 3.845 123.068 119.800 -0.960 0.000 2.372 152 Q HA 0.359 4.668 4.340 -0.052 0.000 0.273 152 Q C 0.358 175.812 176.000 -0.909 0.000 1.078 152 Q CA -0.795 54.569 55.803 -0.733 0.000 0.806 152 Q CB 2.268 30.802 28.738 -0.341 0.000 1.332 152 Q HN 0.645 nan 8.270 nan 0.000 0.435 153 V N -0.472 119.111 119.914 -0.552 0.000 2.809 153 V HA -0.146 3.942 4.120 -0.052 0.000 0.256 153 V C 0.885 176.880 176.094 -0.165 0.000 1.080 153 V CA 1.151 63.291 62.300 -0.267 0.000 1.102 153 V CB -0.623 31.149 31.823 -0.086 0.000 0.705 153 V HN 0.611 nan 8.190 nan 0.000 0.475 154 E N 1.200 121.290 120.200 -0.183 0.000 4.220 154 E HA -0.007 4.312 4.350 -0.052 0.000 0.565 154 E C 1.034 177.573 176.600 -0.101 0.000 0.551 154 E CA 0.589 56.912 56.400 -0.128 0.000 3.748 154 E CB -0.889 28.732 29.700 -0.130 0.000 1.795 154 E HN 0.270 nan 8.360 nan 0.000 0.339 155 V N 0.000 119.855 119.914 -0.099 0.000 2.409 155 V HA 0.000 4.089 4.120 -0.052 0.000 0.244 155 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 155 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556