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 1rdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ 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 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 3.766 124.956 121.223 -0.055 0.000 2.462 2 L HA 0.197 5.629 4.340 1.820 0.000 0.283 2 L C 0.377 177.195 176.870 -0.086 0.000 1.166 2 L CA 0.479 55.284 54.840 -0.058 0.000 0.964 2 L CB -0.776 41.254 42.059 -0.048 0.000 1.294 2 L HN 0.628 nan 8.230 nan 0.000 0.449 3 K N 4.472 124.830 120.400 -0.069 0.000 2.715 3 K HA 0.154 5.566 4.320 1.820 0.000 0.248 3 K C -0.480 176.079 176.600 -0.068 0.000 1.276 3 K CA -0.235 56.010 56.287 -0.070 0.000 1.209 3 K CB 0.004 32.473 32.500 -0.051 0.000 1.509 3 K HN 0.386 nan 8.250 nan 0.000 0.261 4 Q N -0.970 118.778 119.800 -0.087 0.000 1.944 4 Q HA -0.100 5.332 4.340 1.820 0.000 0.265 4 Q C -0.542 175.404 176.000 -0.090 0.000 0.672 4 Q CA -0.038 55.718 55.803 -0.079 0.000 0.421 4 Q CB -1.304 27.401 28.738 -0.054 0.000 0.485 4 Q HN 0.292 nan 8.270 nan 0.000 0.319 5 V N 3.078 122.939 119.914 -0.088 0.000 2.923 5 V HA -0.218 4.994 4.120 1.820 0.000 0.286 5 V C 0.976 176.975 176.094 -0.159 0.000 1.376 5 V CA 1.369 63.616 62.300 -0.087 0.000 1.423 5 V CB 0.091 31.900 31.823 -0.024 0.000 0.865 5 V HN 0.543 nan 8.190 nan 0.000 0.514 6 E N 5.149 125.238 120.200 -0.185 0.000 2.171 6 E HA 0.656 6.098 4.350 1.820 0.000 0.271 6 E C -0.653 175.675 176.600 -0.454 0.000 0.916 6 E CA -0.660 55.522 56.400 -0.364 0.000 0.774 6 E CB 2.422 31.884 29.700 -0.397 0.000 1.128 6 E HN 0.525 nan 8.360 nan 0.000 0.403 7 I N 2.699 122.895 120.570 -0.623 0.000 2.562 7 I HA 0.419 5.681 4.170 1.820 0.000 0.301 7 I C -1.047 174.566 176.117 -0.840 0.000 1.003 7 I CA -0.779 60.225 61.300 -0.493 0.000 1.127 7 I CB 0.984 38.781 38.000 -0.338 0.000 1.304 7 I HN 0.425 nan 8.210 nan 0.000 0.446 8 F N 2.745 122.693 119.950 -0.002 0.000 2.546 8 F HA 0.672 6.288 4.527 1.815 0.000 0.320 8 F C 0.259 176.098 175.800 0.065 0.000 1.076 8 F CA -0.566 57.451 58.000 0.029 0.000 0.928 8 F CB 2.264 41.281 39.000 0.027 0.000 1.189 8 F HN 0.280 nan 8.300 nan 0.000 0.465 9 T N 0.229 114.948 114.554 0.275 0.000 2.840 9 T HA 0.620 6.063 4.350 1.820 0.000 0.317 9 T C -1.979 172.847 174.700 0.209 0.000 1.401 9 T CA -0.396 61.827 62.100 0.205 0.000 1.028 9 T CB 2.235 71.183 68.868 0.132 0.000 1.317 9 T HN 0.667 nan 8.240 nan 0.000 0.495 10 D N -0.597 119.910 120.400 0.179 0.000 2.738 10 D HA 0.676 6.408 4.640 1.820 0.000 0.308 10 D C -1.031 175.357 176.300 0.147 0.000 1.311 10 D CA 0.472 54.564 54.000 0.154 0.000 0.799 10 D CB 1.641 42.524 40.800 0.139 0.000 1.332 10 D HN 1.229 nan 8.370 nan 0.000 0.441 11 G N 0.210 109.081 108.800 0.118 0.000 2.476 11 G HA2 0.505 5.557 3.960 1.820 0.000 0.309 11 G HA3 0.505 5.557 3.960 1.820 0.000 0.309 11 G C -1.135 173.802 174.900 0.061 0.000 1.575 11 G CA -0.046 45.117 45.100 0.105 0.000 0.913 11 G HN 0.533 nan 8.290 nan 0.000 0.623 12 S N -1.010 114.721 115.700 0.051 0.000 2.664 12 S HA 0.827 6.389 4.470 1.820 0.000 0.304 12 S C -0.387 174.219 174.600 0.010 0.000 1.099 12 S CA -0.887 57.328 58.200 0.026 0.000 1.003 12 S CB 2.087 65.302 63.200 0.026 0.000 1.092 12 S HN 1.947 nan 8.310 nan 0.000 0.525 13 C N 2.859 122.154 119.300 -0.009 0.000 3.044 13 C HA 0.358 5.910 4.460 1.820 0.000 0.382 13 C C 0.897 175.873 174.990 -0.025 0.000 1.071 13 C CA -0.669 58.334 59.018 -0.025 0.000 1.296 13 C CB -1.105 26.597 27.740 -0.063 0.000 1.730 13 C HN 1.064 nan 8.230 nan 0.000 0.513 14 L N 4.033 125.248 121.223 -0.013 0.000 2.671 14 L HA 0.111 5.543 4.340 1.820 0.000 0.236 14 L C 1.486 178.349 176.870 -0.011 0.000 1.178 14 L CA 1.835 56.670 54.840 -0.008 0.000 0.829 14 L CB -0.429 41.630 42.059 -0.002 0.000 0.956 14 L HN 0.983 nan 8.230 nan 0.000 0.455 15 G N -1.008 107.780 108.800 -0.020 0.000 2.578 15 G HA2 0.238 5.290 3.960 1.820 0.000 0.302 15 G HA3 0.238 5.290 3.960 1.820 0.000 0.302 15 G C -1.510 173.370 174.900 -0.035 0.000 1.243 15 G CA -0.317 44.772 45.100 -0.018 0.000 0.843 15 G HN 0.109 nan 8.290 nan 0.000 0.486 16 N N 0.909 119.592 118.700 -0.029 0.000 2.839 16 N HA 0.307 6.139 4.740 1.820 0.000 0.230 16 N C -3.266 172.233 175.510 -0.018 0.000 1.388 16 N CA -0.788 52.233 53.050 -0.048 0.000 0.747 16 N CB 2.173 40.635 38.487 -0.040 0.000 1.411 16 N HN 0.398 nan 8.380 nan 0.000 0.556 17 P HA 0.708 nan 4.420 nan 0.000 0.287 17 P C 0.023 177.309 177.300 -0.025 0.000 1.270 17 P CA -0.212 62.836 63.100 -0.086 0.000 0.844 17 P CB 1.875 33.501 31.700 -0.124 0.000 1.068 18 G N 0.405 109.181 108.800 -0.041 0.000 2.749 18 G HA2 0.589 5.642 3.960 1.820 0.000 0.300 18 G HA3 0.589 5.642 3.960 1.820 0.000 0.300 18 G C -3.272 171.624 174.900 -0.006 0.000 1.352 18 G CA -1.477 43.618 45.100 -0.009 0.000 0.789 18 G HN 0.253 nan 8.290 nan 0.000 0.509 19 P HA 0.351 nan 4.420 nan 0.000 0.268 19 P C 0.240 177.553 177.300 0.021 0.000 1.204 19 P CA 0.299 63.415 63.100 0.027 0.000 0.768 19 P CB 1.282 32.995 31.700 0.021 0.000 0.842 20 G N 1.214 110.043 108.800 0.049 0.000 2.644 20 G HA2 0.752 5.805 3.960 1.820 0.000 0.307 20 G HA3 0.752 5.805 3.960 1.820 0.000 0.307 20 G C -0.998 173.948 174.900 0.076 0.000 1.250 20 G CA -1.119 44.004 45.100 0.038 0.000 0.996 20 G HN 0.628 nan 8.290 nan 0.000 0.489 21 G N -1.270 107.565 108.800 0.058 0.000 2.759 21 G HA2 0.611 5.664 3.960 1.820 0.000 0.297 21 G HA3 0.611 5.664 3.960 1.820 0.000 0.297 21 G C -1.488 173.461 174.900 0.080 0.000 1.434 21 G CA -0.628 44.493 45.100 0.035 0.000 0.980 21 G HN 1.041 nan 8.290 nan 0.000 0.531 22 Y N 0.009 120.361 120.300 0.086 0.000 2.377 22 Y HA 0.816 6.457 4.550 1.818 0.000 0.339 22 Y C 0.322 176.281 175.900 0.099 0.000 1.011 22 Y CA -1.805 56.336 58.100 0.068 0.000 1.093 22 Y CB 1.974 40.459 38.460 0.043 0.000 1.201 22 Y HN 0.672 nan 8.280 nan 0.000 0.455 23 G N 1.295 110.288 108.800 0.320 0.000 2.415 23 G HA2 0.787 5.840 3.960 1.820 0.000 0.327 23 G HA3 0.787 5.840 3.960 1.820 0.000 0.327 23 G C -1.454 173.614 174.900 0.280 0.000 1.182 23 G CA -0.604 44.644 45.100 0.247 0.000 0.924 23 G HN 1.363 nan 8.290 nan 0.000 0.470 24 A N 1.229 124.224 122.820 0.292 0.000 2.586 24 A HA 0.610 6.022 4.320 1.820 0.000 0.298 24 A C -1.361 176.420 177.584 0.327 0.000 1.013 24 A CA -0.625 51.597 52.037 0.308 0.000 0.707 24 A CB 0.461 19.658 19.000 0.329 0.000 1.276 24 A HN 1.065 nan 8.150 nan 0.000 0.414 25 I N 1.390 122.142 120.570 0.303 0.000 2.730 25 I HA 0.752 6.015 4.170 1.820 0.000 0.298 25 I C -0.614 175.654 176.117 0.251 0.000 1.089 25 I CA -0.800 60.658 61.300 0.264 0.000 1.041 25 I CB 2.201 40.351 38.000 0.249 0.000 1.235 25 I HN 0.662 nan 8.210 nan 0.000 0.423 26 L N 5.082 126.435 121.223 0.216 0.000 2.404 26 L HA 0.584 6.016 4.340 1.820 0.000 0.272 26 L C -1.003 175.954 176.870 0.146 0.000 0.980 26 L CA -0.499 54.438 54.840 0.161 0.000 0.836 26 L CB 1.529 43.738 42.059 0.250 0.000 1.238 26 L HN 0.803 nan 8.230 nan 0.000 0.408 27 R N 4.891 125.465 120.500 0.122 0.000 3.559 27 R HA 0.167 5.599 4.340 1.820 0.000 0.273 27 R C -0.757 175.611 176.300 0.114 0.000 1.423 27 R CA -0.613 55.557 56.100 0.117 0.000 1.581 27 R CB -0.093 30.276 30.300 0.115 0.000 1.338 27 R HN 0.529 nan 8.270 nan 0.000 0.667 28 Y N 2.384 122.688 120.300 0.007 0.000 2.828 28 Y HA -0.228 5.413 4.550 1.819 0.000 0.359 28 Y C 0.881 176.781 175.900 0.001 0.000 1.258 28 Y CA 0.728 58.829 58.100 0.002 0.000 1.652 28 Y CB -0.119 38.350 38.460 0.015 0.000 1.232 28 Y HN 0.536 nan 8.280 nan 0.000 0.513 29 R N 1.847 122.190 120.500 -0.261 0.000 3.702 29 R HA -0.246 5.186 4.340 1.820 0.000 0.318 29 R C 0.247 176.486 176.300 -0.102 0.000 0.704 29 R CA 1.814 57.767 56.100 -0.245 0.000 1.693 29 R CB -1.613 28.483 30.300 -0.339 0.000 1.795 29 R HN 1.156 nan 8.270 nan 0.000 0.489 30 G N -1.152 107.619 108.800 -0.048 0.000 2.146 30 G HA2 0.455 5.507 3.960 1.820 0.000 0.261 30 G HA3 0.455 5.507 3.960 1.820 0.000 0.261 30 G C -0.242 174.673 174.900 0.024 0.000 1.745 30 G CA 0.262 45.358 45.100 -0.007 0.000 0.905 30 G HN 0.455 nan 8.290 nan 0.000 0.746 31 R N 1.539 122.062 120.500 0.038 0.000 3.116 31 R HA 0.109 5.542 4.340 1.820 0.000 0.028 31 R C -0.074 176.251 176.300 0.043 0.000 0.825 31 R CA 0.717 56.843 56.100 0.043 0.000 3.174 31 R CB -0.719 29.613 30.300 0.054 0.000 0.794 31 R HN 2.153 nan 8.270 nan 0.000 0.552 32 E N 2.336 122.574 120.200 0.062 0.000 7.482 32 E HA -0.034 5.408 4.350 1.820 0.000 0.413 32 E C -1.895 174.707 176.600 0.003 0.000 0.576 32 E CA 0.205 56.637 56.400 0.053 0.000 1.334 32 E CB -0.064 29.666 29.700 0.051 0.000 0.936 32 E HN 0.484 nan 8.360 nan 0.000 0.262 33 K N 3.089 123.474 120.400 -0.026 0.000 2.378 33 K HA 0.601 6.013 4.320 1.820 0.000 0.252 33 K C -0.569 175.891 176.600 -0.233 0.000 0.931 33 K CA -0.451 55.732 56.287 -0.173 0.000 0.794 33 K CB 2.164 34.547 32.500 -0.194 0.000 1.181 33 K HN 0.608 nan 8.250 nan 0.000 0.425 34 T N -1.059 113.279 114.554 -0.360 0.000 2.942 34 T HA 0.731 6.174 4.350 1.820 0.000 0.289 34 T C -0.568 173.861 174.700 -0.451 0.000 1.044 34 T CA -0.789 61.173 62.100 -0.230 0.000 1.023 34 T CB 0.604 69.425 68.868 -0.079 0.000 1.123 34 T HN 0.358 nan 8.240 nan 0.000 0.512 35 F N 0.021 120.047 119.950 0.127 0.000 2.574 35 F HA 0.682 6.300 4.527 1.818 0.000 0.313 35 F C 0.037 175.980 175.800 0.238 0.000 1.130 35 F CA -0.692 57.432 58.000 0.206 0.000 0.936 35 F CB 2.679 41.841 39.000 0.270 0.000 1.219 35 F HN 0.728 nan 8.300 nan 0.000 0.445 36 S N 1.463 117.317 115.700 0.257 0.000 2.570 36 S HA 0.970 6.532 4.470 1.820 0.000 0.270 36 S C -1.350 173.066 174.600 -0.307 0.000 1.149 36 S CA -0.906 57.223 58.200 -0.119 0.000 0.837 36 S CB 2.293 65.460 63.200 -0.056 0.000 1.124 36 S HN 1.029 nan 8.310 nan 0.000 0.465 37 A N 0.558 123.044 122.820 -0.557 0.000 2.586 37 A HA 0.704 6.116 4.320 1.820 0.000 0.298 37 A C -0.494 176.944 177.584 -0.243 0.000 1.013 37 A CA -0.269 51.550 52.037 -0.365 0.000 0.707 37 A CB 0.326 19.169 19.000 -0.263 0.000 1.276 37 A HN 1.227 nan 8.150 nan 0.000 0.414 38 G N -0.244 108.466 108.800 -0.150 0.000 2.389 38 G HA2 0.598 5.650 3.960 1.820 0.000 0.317 38 G HA3 0.598 5.650 3.960 1.820 0.000 0.317 38 G C -1.313 173.505 174.900 -0.136 0.000 1.137 38 G CA -0.306 44.757 45.100 -0.062 0.000 0.870 38 G HN 0.583 nan 8.290 nan 0.000 0.496 39 Y N 0.290 120.569 120.300 -0.035 0.000 2.361 39 Y HA 0.295 5.938 4.550 1.821 0.000 0.337 39 Y C 1.636 177.533 175.900 -0.005 0.000 0.965 39 Y CA -0.356 57.743 58.100 -0.002 0.000 1.091 39 Y CB 2.538 41.010 38.460 0.019 0.000 1.182 39 Y HN 0.671 nan 8.280 nan 0.000 0.450 40 T N 2.382 116.973 114.554 0.061 0.000 2.699 40 T HA -0.193 5.249 4.350 1.820 0.000 0.268 40 T C 0.584 175.321 174.700 0.061 0.000 1.036 40 T CA 1.745 63.869 62.100 0.040 0.000 1.147 40 T CB -0.050 68.830 68.868 0.021 0.000 0.862 40 T HN 0.626 nan 8.240 nan 0.000 0.446 41 R N -0.234 120.322 120.500 0.094 0.000 2.523 41 R HA 0.471 5.903 4.340 1.820 0.000 0.278 41 R C -1.110 175.229 176.300 0.065 0.000 1.150 41 R CA -0.234 55.910 56.100 0.073 0.000 0.987 41 R CB 1.699 32.047 30.300 0.080 0.000 1.232 41 R HN 0.280 nan 8.270 nan 0.000 0.424 42 T N 0.475 115.000 114.554 -0.049 0.000 2.606 42 T HA 0.531 5.973 4.350 1.820 0.000 0.280 42 T C -1.193 173.298 174.700 -0.348 0.000 1.074 42 T CA 0.273 62.238 62.100 -0.224 0.000 1.140 42 T CB 1.270 70.074 68.868 -0.107 0.000 1.631 42 T HN 0.697 nan 8.240 nan 0.000 0.464 43 T N -0.634 113.715 114.554 -0.341 0.000 2.812 43 T HA 0.450 5.892 4.350 1.820 0.000 0.294 43 T C 0.587 175.172 174.700 -0.193 0.000 1.159 43 T CA -0.423 61.504 62.100 -0.288 0.000 1.008 43 T CB 1.497 70.139 68.868 -0.377 0.000 1.289 43 T HN 0.397 nan 8.240 nan 0.000 0.514 44 N N 0.627 119.227 118.700 -0.168 0.000 2.106 44 N HA -0.061 5.771 4.740 1.820 0.000 0.188 44 N C 1.561 176.977 175.510 -0.157 0.000 1.029 44 N CA 1.960 54.936 53.050 -0.123 0.000 0.848 44 N CB -0.829 37.602 38.487 -0.094 0.000 1.007 44 N HN 0.690 nan 8.380 nan 0.000 0.423 45 N N 0.101 118.623 118.700 -0.296 0.000 2.018 45 N HA -0.140 5.692 4.740 1.820 0.000 0.196 45 N C 1.359 176.767 175.510 -0.171 0.000 1.043 45 N CA 1.065 53.819 53.050 -0.493 0.000 0.856 45 N CB -0.156 37.678 38.487 -1.089 0.000 1.042 45 N HN 0.253 nan 8.380 nan 0.000 0.423 46 R N -0.136 120.262 120.500 -0.171 0.000 2.357 46 R HA 0.075 5.507 4.340 1.820 0.000 0.202 46 R C 1.170 177.382 176.300 -0.147 0.000 1.047 46 R CA 0.543 56.562 56.100 -0.135 0.000 1.034 46 R CB 0.066 30.276 30.300 -0.151 0.000 0.875 46 R HN 0.309 nan 8.270 nan 0.000 0.473 47 M N -0.233 119.304 119.600 -0.104 0.000 2.567 47 M HA 0.045 5.617 4.480 1.820 0.000 0.261 47 M C 1.543 177.845 176.300 0.004 0.000 1.180 47 M CA 1.135 56.412 55.300 -0.039 0.000 1.143 47 M CB -0.016 32.586 32.600 0.003 0.000 1.319 47 M HN 0.082 nan 8.290 nan 0.000 0.490 48 E N 0.235 120.441 120.200 0.010 0.000 2.076 48 E HA -0.045 5.397 4.350 1.820 0.000 0.190 48 E C 2.138 178.752 176.600 0.022 0.000 0.979 48 E CA 0.817 57.252 56.400 0.059 0.000 0.807 48 E CB -0.045 29.724 29.700 0.115 0.000 0.761 48 E HN 0.366 nan 8.360 nan 0.000 0.454 49 L N 0.531 121.732 121.223 -0.037 0.000 1.976 49 L HA -0.198 5.234 4.340 1.820 0.000 0.209 49 L C 2.729 179.488 176.870 -0.186 0.000 1.071 49 L CA 0.964 55.707 54.840 -0.163 0.000 0.746 49 L CB -0.274 41.595 42.059 -0.316 0.000 0.890 49 L HN 0.189 nan 8.230 nan 0.000 0.432 50 M N 0.036 119.510 119.600 -0.210 0.000 2.113 50 M HA -0.300 5.272 4.480 1.820 0.000 0.255 50 M C 2.208 178.243 176.300 -0.441 0.000 1.073 50 M CA 2.421 57.535 55.300 -0.310 0.000 1.091 50 M CB -0.727 31.703 32.600 -0.283 0.000 1.309 50 M HN 0.276 nan 8.290 nan 0.000 0.407 51 A N -0.594 122.024 122.820 -0.336 0.000 1.845 51 A HA 0.043 5.455 4.320 1.820 0.000 0.215 51 A C 2.412 179.865 177.584 -0.218 0.000 1.195 51 A CA 2.766 54.623 52.037 -0.301 0.000 0.616 51 A CB -1.697 17.277 19.000 -0.043 0.000 0.832 51 A HN 0.744 nan 8.150 nan 0.000 0.443 52 A N -0.315 122.452 122.820 -0.088 0.000 2.009 52 A HA -0.162 5.251 4.320 1.820 0.000 0.222 52 A C 1.949 179.468 177.584 -0.107 0.000 1.175 52 A CA 1.803 53.831 52.037 -0.015 0.000 0.651 52 A CB -0.742 18.349 19.000 0.151 0.000 0.815 52 A HN 0.554 nan 8.150 nan 0.000 0.459 53 I N -1.365 119.100 120.570 -0.176 0.000 2.533 53 I HA -0.144 5.118 4.170 1.820 0.000 0.197 53 I C 2.190 178.125 176.117 -0.304 0.000 1.052 53 I CA 0.943 62.123 61.300 -0.200 0.000 1.375 53 I CB -0.880 36.999 38.000 -0.202 0.000 1.199 53 I HN 0.180 nan 8.210 nan 0.000 0.407 54 V N 1.191 120.860 119.914 -0.409 0.000 2.408 54 V HA -0.493 4.719 4.120 1.820 0.000 0.234 54 V C 2.430 178.119 176.094 -0.676 0.000 1.047 54 V CA 2.768 64.715 62.300 -0.589 0.000 1.096 54 V CB -2.064 29.272 31.823 -0.811 0.000 0.917 54 V HN 0.767 nan 8.190 nan 0.000 0.479 55 A N -0.124 122.302 122.820 -0.656 0.000 1.873 55 A HA -0.290 5.122 4.320 1.820 0.000 0.219 55 A C 2.101 179.485 177.584 -0.334 0.000 1.269 55 A CA 2.962 54.728 52.037 -0.453 0.000 0.671 55 A CB -0.786 18.057 19.000 -0.262 0.000 0.842 55 A HN 0.581 nan 8.150 nan 0.000 0.460 56 L N -1.492 119.551 121.223 -0.300 0.000 1.970 56 L HA -0.252 5.180 4.340 1.820 0.000 0.212 56 L C 2.674 179.435 176.870 -0.181 0.000 1.071 56 L CA 2.115 56.784 54.840 -0.284 0.000 0.751 56 L CB -0.874 41.053 42.059 -0.220 0.000 0.889 56 L HN 0.563 nan 8.230 nan 0.000 0.432 57 E N -0.225 119.871 120.200 -0.174 0.000 2.284 57 E HA -0.228 5.215 4.350 1.820 0.000 0.200 57 E C 1.159 177.702 176.600 -0.095 0.000 1.008 57 E CA 1.105 57.433 56.400 -0.119 0.000 0.829 57 E CB 0.012 29.631 29.700 -0.135 0.000 0.744 57 E HN 0.481 nan 8.360 nan 0.000 0.491 58 A N 0.347 123.089 122.820 -0.131 0.000 2.827 58 A HA 0.266 5.678 4.320 1.820 0.000 0.300 58 A C -0.128 177.429 177.584 -0.045 0.000 1.237 58 A CA -0.322 51.684 52.037 -0.051 0.000 0.964 58 A CB 0.319 19.335 19.000 0.028 0.000 1.143 58 A HN 0.071 nan 8.150 nan 0.000 0.554 59 L N 1.361 122.577 121.223 -0.011 0.000 2.435 59 L HA 0.183 5.615 4.340 1.820 0.000 0.253 59 L C 1.350 178.311 176.870 0.153 0.000 1.087 59 L CA -0.450 54.426 54.840 0.061 0.000 0.950 59 L CB 0.992 43.070 42.059 0.031 0.000 1.304 59 L HN 0.609 nan 8.230 nan 0.000 0.453 60 K N 0.398 120.844 120.400 0.076 0.000 2.304 60 K HA -0.170 5.242 4.320 1.820 0.000 0.204 60 K C 0.167 176.819 176.600 0.085 0.000 1.044 60 K CA 1.225 57.549 56.287 0.062 0.000 0.932 60 K CB 0.341 32.867 32.500 0.042 0.000 0.735 60 K HN 0.560 nan 8.250 nan 0.000 0.468 61 E N -0.561 119.717 120.200 0.131 0.000 2.493 61 E HA 0.236 5.679 4.350 1.820 0.000 0.243 61 E C -0.766 175.875 176.600 0.068 0.000 0.875 61 E CA -0.850 55.635 56.400 0.142 0.000 0.872 61 E CB 0.733 30.535 29.700 0.170 0.000 1.476 61 E HN 0.094 nan 8.360 nan 0.000 0.394 62 H N -0.169 118.892 119.070 -0.014 0.000 2.672 62 H HA 0.242 5.890 4.556 1.821 0.000 0.262 62 H C -0.685 174.669 175.328 0.043 0.000 1.577 62 H CA -0.543 55.451 56.048 -0.089 0.000 1.183 62 H CB -0.677 29.044 29.762 -0.068 0.000 1.546 62 H HN 0.270 nan 8.280 nan 0.000 0.502 63 C N 0.857 120.317 119.300 0.267 0.000 2.746 63 C HA -0.050 5.502 4.460 1.820 0.000 0.403 63 C C 1.180 176.281 174.990 0.186 0.000 1.270 63 C CA -0.069 59.103 59.018 0.256 0.000 1.978 63 C CB -0.056 27.809 27.740 0.207 0.000 2.724 63 C HN 0.650 nan 8.230 nan 0.000 0.678 64 E N 1.393 121.626 120.200 0.055 0.000 2.063 64 E HA 0.479 5.921 4.350 1.820 0.000 0.265 64 E C -1.092 175.456 176.600 -0.086 0.000 0.919 64 E CA -0.259 56.133 56.400 -0.014 0.000 0.756 64 E CB 0.595 30.282 29.700 -0.021 0.000 1.120 64 E HN 0.582 nan 8.360 nan 0.000 0.414 65 V N 3.095 122.917 119.914 -0.154 0.000 2.513 65 V HA 0.499 5.712 4.120 1.820 0.000 0.299 65 V C 0.062 175.958 176.094 -0.329 0.000 1.035 65 V CA -0.959 61.188 62.300 -0.254 0.000 0.889 65 V CB 1.280 32.899 31.823 -0.339 0.000 0.988 65 V HN 0.527 nan 8.190 nan 0.000 0.440 66 I N 4.714 125.086 120.570 -0.329 0.000 2.361 66 I HA 0.341 5.603 4.170 1.820 0.000 0.282 66 I C -0.140 175.695 176.117 -0.470 0.000 1.075 66 I CA -0.126 60.953 61.300 -0.368 0.000 1.205 66 I CB 1.122 38.957 38.000 -0.274 0.000 1.406 66 I HN 0.497 nan 8.210 nan 0.000 0.481 67 L N 5.107 125.995 121.223 -0.558 0.000 2.404 67 L HA 0.191 5.623 4.340 1.820 0.000 0.277 67 L C 0.784 177.439 176.870 -0.360 0.000 1.184 67 L CA 0.240 54.755 54.840 -0.542 0.000 1.013 67 L CB 0.245 41.795 42.059 -0.847 0.000 1.318 67 L HN 0.586 nan 8.230 nan 0.000 0.435 68 S N 2.260 117.764 115.700 -0.327 0.000 2.545 68 S HA 0.551 6.114 4.470 1.820 0.000 0.275 68 S C -0.036 174.643 174.600 0.133 0.000 1.299 68 S CA -0.115 58.048 58.200 -0.062 0.000 1.048 68 S CB 0.695 63.939 63.200 0.074 0.000 0.938 68 S HN 0.606 nan 8.310 nan 0.000 0.496 69 T N 2.103 116.825 114.554 0.280 0.000 2.802 69 T HA 0.261 5.703 4.350 1.820 0.000 0.311 69 T C 0.319 175.259 174.700 0.401 0.000 1.405 69 T CA -0.559 61.760 62.100 0.364 0.000 1.016 69 T CB 1.495 70.627 68.868 0.440 0.000 1.352 69 T HN 0.799 nan 8.240 nan 0.000 0.498 70 D N 0.357 120.940 120.400 0.305 0.000 2.202 70 D HA 0.007 5.739 4.640 1.820 0.000 0.214 70 D C 1.154 177.558 176.300 0.173 0.000 0.967 70 D CA 0.395 54.530 54.000 0.225 0.000 0.871 70 D CB -0.491 40.411 40.800 0.170 0.000 1.020 70 D HN 0.489 nan 8.370 nan 0.000 0.474 71 S N 0.309 116.101 115.700 0.153 0.000 2.836 71 S HA -0.285 5.278 4.470 1.820 0.000 0.344 71 S C 0.576 175.103 174.600 -0.123 0.000 1.215 71 S CA 1.063 59.298 58.200 0.058 0.000 0.988 71 S CB 0.093 63.359 63.200 0.111 0.000 0.654 71 S HN 0.588 nan 8.310 nan 0.000 0.458 72 Q N 2.917 122.653 119.800 -0.106 0.000 2.110 72 Q HA 0.229 5.661 4.340 1.820 0.000 0.232 72 Q C 0.160 176.073 176.000 -0.144 0.000 0.810 72 Q CA -0.454 55.228 55.803 -0.202 0.000 1.083 72 Q CB 0.163 28.833 28.738 -0.113 0.000 1.193 72 Q HN 0.900 nan 8.270 nan 0.000 0.471 73 Y N -1.185 118.977 120.300 -0.230 0.000 2.673 73 Y HA 0.221 5.861 4.550 1.816 0.000 0.278 73 Y C 1.268 177.088 175.900 -0.132 0.000 1.127 73 Y CA 0.693 58.718 58.100 -0.125 0.000 1.261 73 Y CB 0.581 39.053 38.460 0.021 0.000 1.412 73 Y HN 0.036 nan 8.280 nan 0.000 0.496 74 V N 1.673 121.466 119.914 -0.203 0.000 3.129 74 V HA -0.000 5.212 4.120 1.820 0.000 0.259 74 V C 2.172 177.926 176.094 -0.567 0.000 1.116 74 V CA 1.620 63.806 62.300 -0.192 0.000 1.127 74 V CB -0.425 31.422 31.823 0.041 0.000 0.742 74 V HN 0.285 nan 8.190 nan 0.000 0.474 75 R N 0.340 120.248 120.500 -0.987 0.000 2.041 75 R HA -0.030 5.402 4.340 1.820 0.000 0.221 75 R C 2.369 178.054 176.300 -1.025 0.000 1.196 75 R CA 0.984 56.017 56.100 -1.779 0.000 0.969 75 R CB -0.384 28.677 30.300 -2.064 0.000 0.858 75 R HN 0.364 nan 8.270 nan 0.000 0.444 76 Q N -0.458 118.796 119.800 -0.911 0.000 2.290 76 Q HA -0.180 5.252 4.340 1.820 0.000 0.211 76 Q C 1.644 176.781 176.000 -1.437 0.000 0.991 76 Q CA 1.833 57.003 55.803 -1.054 0.000 0.893 76 Q CB -0.229 27.884 28.738 -1.042 0.000 0.913 76 Q HN 0.638 nan 8.270 nan 0.000 0.428 77 G N -0.237 107.922 108.800 -1.068 0.000 2.453 77 G HA2 -0.098 4.955 3.960 1.820 0.000 0.215 77 G HA3 -0.098 4.955 3.960 1.820 0.000 0.215 77 G C 1.269 175.752 174.900 -0.695 0.000 1.147 77 G CA 0.097 44.699 45.100 -0.830 0.000 0.802 77 G HN 0.165 nan 8.290 nan 0.000 0.535 78 I N 1.578 121.838 120.570 -0.516 0.000 2.404 78 I HA -0.054 5.209 4.170 1.820 0.000 0.231 78 I C 2.966 178.892 176.117 -0.319 0.000 1.064 78 I CA 1.832 62.903 61.300 -0.383 0.000 1.383 78 I CB -1.416 36.295 38.000 -0.481 0.000 1.171 78 I HN 0.277 nan 8.210 nan 0.000 0.422 79 T N -0.865 113.529 114.554 -0.267 0.000 3.320 79 T HA -0.082 5.361 4.350 1.820 0.000 0.262 79 T C 1.064 175.611 174.700 -0.255 0.000 1.187 79 T CA 1.261 63.254 62.100 -0.178 0.000 1.038 79 T CB 0.045 68.857 68.868 -0.095 0.000 0.939 79 T HN 0.473 nan 8.240 nan 0.000 0.550 80 Q N -1.870 117.708 119.800 -0.370 0.000 1.781 80 Q HA 0.224 5.656 4.340 1.820 0.000 0.148 80 Q C 1.174 176.976 176.000 -0.330 0.000 0.510 80 Q CA -0.356 55.248 55.803 -0.332 0.000 0.807 80 Q CB -0.110 28.419 28.738 -0.348 0.000 0.939 80 Q HN 0.426 nan 8.270 nan 0.000 0.252 81 W N 1.709 122.620 121.300 -0.649 0.000 2.374 81 W HA -0.032 5.724 4.660 1.827 0.000 0.288 81 W C 1.968 177.372 176.519 -1.859 0.000 1.218 81 W CA 0.568 57.245 57.345 -1.113 0.000 1.245 81 W CB -0.818 27.965 29.460 -1.127 0.000 1.126 81 W HN 0.326 nan 8.180 nan 0.000 0.545 82 I N -0.469 119.349 120.570 -1.255 0.000 2.163 82 I HA -0.329 4.933 4.170 1.820 0.000 0.240 82 I C 2.876 178.602 176.117 -0.652 0.000 1.081 82 I CA 1.842 62.502 61.300 -1.068 0.000 1.353 82 I CB -0.661 37.008 38.000 -0.551 0.000 1.054 82 I HN -0.118 nan 8.210 nan 0.000 0.407 83 H N 1.666 120.435 119.070 -0.501 0.000 2.407 83 H HA -0.240 5.408 4.556 1.820 0.000 0.293 83 H C 1.787 176.925 175.328 -0.317 0.000 1.122 83 H CA 2.410 58.262 56.048 -0.327 0.000 1.232 83 H CB -0.182 29.438 29.762 -0.237 0.000 1.361 83 H HN 0.470 nan 8.280 nan 0.000 0.498 84 N N -0.376 118.187 118.700 -0.230 0.000 2.207 84 N HA -0.118 5.715 4.740 1.820 0.000 0.182 84 N C 2.002 177.430 175.510 -0.137 0.000 1.020 84 N CA 0.821 53.768 53.050 -0.173 0.000 0.858 84 N CB -0.629 37.742 38.487 -0.194 0.000 0.991 84 N HN 0.344 nan 8.380 nan 0.000 0.427 85 W N 2.107 123.202 121.300 -0.342 0.000 2.322 85 W HA -0.042 5.710 4.660 1.820 0.000 0.326 85 W C 2.197 178.301 176.519 -0.691 0.000 1.224 85 W CA 0.617 57.632 57.345 -0.551 0.000 1.257 85 W CB -1.273 27.688 29.460 -0.833 0.000 1.174 85 W HN 0.121 nan 8.180 nan 0.000 0.460 86 K N -0.044 119.968 120.400 -0.646 0.000 2.107 86 K HA -0.278 5.135 4.320 1.820 0.000 0.211 86 K C 1.999 178.467 176.600 -0.220 0.000 1.049 86 K CA 2.283 58.278 56.287 -0.486 0.000 0.927 86 K CB -0.356 31.946 32.500 -0.330 0.000 0.714 86 K HN -0.200 nan 8.250 nan 0.000 0.452 87 K N 0.960 121.256 120.400 -0.173 0.000 2.097 87 K HA -0.116 5.296 4.320 1.820 0.000 0.206 87 K C 1.675 178.249 176.600 -0.044 0.000 1.049 87 K CA 1.583 57.825 56.287 -0.075 0.000 0.933 87 K CB 0.090 32.574 32.500 -0.027 0.000 0.717 87 K HN 0.056 nan 8.250 nan 0.000 0.442 88 R N -2.708 117.767 120.500 -0.040 0.000 2.254 88 R HA 0.294 5.726 4.340 1.820 0.000 0.193 88 R C 0.854 177.166 176.300 0.019 0.000 0.929 88 R CA 0.703 56.804 56.100 0.001 0.000 1.038 88 R CB 0.854 31.171 30.300 0.030 0.000 1.009 88 R HN 0.296 nan 8.270 nan 0.000 0.512 89 G N -1.227 107.572 108.800 -0.002 0.000 2.164 89 G HA2 -0.158 4.894 3.960 1.820 0.000 0.154 89 G HA3 -0.158 4.894 3.960 1.820 0.000 0.154 89 G C -0.643 174.440 174.900 0.303 0.000 1.014 89 G CA -0.471 44.704 45.100 0.126 0.000 0.683 89 G HN 0.251 nan 8.290 nan 0.000 0.500 90 W N -0.670 120.637 121.300 0.012 0.000 4.148 90 W HA -0.129 5.622 4.660 1.819 0.000 0.370 90 W C 0.493 176.872 176.519 -0.232 0.000 1.423 90 W CA 0.625 57.864 57.345 -0.176 0.000 0.769 90 W CB -1.909 27.444 29.460 -0.178 0.000 2.559 90 W HN 0.467 nan 8.180 nan 0.000 1.292 91 K N -0.366 120.048 120.400 0.022 0.000 2.426 91 K HA 0.578 5.990 4.320 1.820 0.000 0.251 91 K C 0.885 177.489 176.600 0.006 0.000 0.941 91 K CA -0.371 55.916 56.287 -0.001 0.000 0.808 91 K CB 2.051 34.568 32.500 0.028 0.000 1.265 91 K HN -0.045 nan 8.250 nan 0.000 0.432 92 T N -1.553 112.994 114.554 -0.012 0.000 2.750 92 T HA 0.108 5.550 4.350 1.820 0.000 0.351 92 T C 1.145 175.852 174.700 0.012 0.000 1.082 92 T CA 0.275 62.377 62.100 0.003 0.000 1.022 92 T CB 0.447 69.304 68.868 -0.018 0.000 1.249 92 T HN 0.582 nan 8.240 nan 0.000 0.520 93 A N -0.255 122.567 122.820 0.004 0.000 2.195 93 A HA 0.185 5.598 4.320 1.820 0.000 0.210 93 A C 1.661 179.244 177.584 -0.002 0.000 1.165 93 A CA 0.470 52.509 52.037 0.002 0.000 0.806 93 A CB -0.495 18.504 19.000 -0.003 0.000 0.847 93 A HN 0.792 nan 8.150 nan 0.000 0.482 94 D N 0.559 120.956 120.400 -0.006 0.000 2.317 94 D HA -0.009 5.723 4.640 1.820 0.000 0.211 94 D C -0.137 176.160 176.300 -0.005 0.000 0.966 94 D CA 0.534 54.529 54.000 -0.008 0.000 0.876 94 D CB -0.040 40.753 40.800 -0.012 0.000 0.927 94 D HN 0.130 nan 8.370 nan 0.000 0.519 95 K N -0.037 120.362 120.400 -0.003 0.000 3.585 95 K HA -0.201 5.211 4.320 1.820 0.000 0.275 95 K C -0.353 176.245 176.600 -0.004 0.000 1.026 95 K CA 0.381 56.669 56.287 0.001 0.000 0.800 95 K CB -1.876 30.627 32.500 0.004 0.000 1.401 95 K HN 0.277 nan 8.250 nan 0.000 0.453 96 K N 0.392 120.786 120.400 -0.011 0.000 2.637 96 K HA 0.420 5.832 4.320 1.820 0.000 0.248 96 K C -2.857 173.724 176.600 -0.031 0.000 0.971 96 K CA -2.042 54.234 56.287 -0.018 0.000 0.858 96 K CB 1.449 33.936 32.500 -0.021 0.000 1.170 96 K HN -0.198 nan 8.250 nan 0.000 0.443 97 P HA -0.164 nan 4.420 nan 0.000 0.272 97 P C -0.695 176.556 177.300 -0.081 0.000 1.194 97 P CA -0.065 63.006 63.100 -0.049 0.000 0.777 97 P CB 0.404 32.081 31.700 -0.039 0.000 0.814 98 V N 1.013 120.842 119.914 -0.141 0.000 2.716 98 V HA 0.272 5.484 4.120 1.820 0.000 0.304 98 V C 0.462 176.509 176.094 -0.079 0.000 1.053 98 V CA -0.816 61.373 62.300 -0.184 0.000 0.984 98 V CB 1.277 32.814 31.823 -0.476 0.000 1.021 98 V HN 0.347 nan 8.190 nan 0.000 0.467 99 K N 3.258 123.654 120.400 -0.006 0.000 2.484 99 K HA 0.042 5.454 4.320 1.820 0.000 0.280 99 K C 0.692 177.411 176.600 0.199 0.000 1.013 99 K CA 0.788 57.133 56.287 0.098 0.000 1.029 99 K CB -0.507 32.080 32.500 0.144 0.000 0.902 99 K HN 0.744 nan 8.250 nan 0.000 0.481 100 N N 1.524 120.330 118.700 0.176 0.000 2.900 100 N HA -0.236 5.596 4.740 1.820 0.000 0.240 100 N C 0.870 176.488 175.510 0.181 0.000 0.953 100 N CA 0.976 54.144 53.050 0.196 0.000 0.950 100 N CB -1.900 36.770 38.487 0.305 0.000 1.102 100 N HN 0.337 nan 8.380 nan 0.000 0.593 101 V N 1.908 121.890 119.914 0.114 0.000 2.495 101 V HA -0.353 4.859 4.120 1.820 0.000 0.260 101 V C 2.207 178.267 176.094 -0.057 0.000 1.097 101 V CA 2.902 65.209 62.300 0.010 0.000 1.105 101 V CB -0.332 31.426 31.823 -0.107 0.000 0.678 101 V HN 0.596 nan 8.190 nan 0.000 0.469 102 D N -0.781 119.598 120.400 -0.035 0.000 2.104 102 D HA -0.241 5.491 4.640 1.820 0.000 0.194 102 D C 1.914 178.176 176.300 -0.064 0.000 0.994 102 D CA 2.052 56.017 54.000 -0.059 0.000 0.830 102 D CB -0.354 40.430 40.800 -0.027 0.000 0.959 102 D HN 0.532 nan 8.370 nan 0.000 0.452 103 L N -1.739 119.452 121.223 -0.053 0.000 2.354 103 L HA 0.143 5.576 4.340 1.820 0.000 0.212 103 L C 2.561 179.379 176.870 -0.087 0.000 1.091 103 L CA -0.015 54.761 54.840 -0.106 0.000 0.828 103 L CB -0.275 41.682 42.059 -0.170 0.000 0.973 103 L HN 0.034 nan 8.230 nan 0.000 0.461 104 W N 0.658 121.939 121.300 -0.032 0.000 2.354 104 W HA -0.200 5.550 4.660 1.817 0.000 0.315 104 W C 2.678 179.121 176.519 -0.126 0.000 1.206 104 W CA 0.853 58.216 57.345 0.029 0.000 1.290 104 W CB -0.013 29.507 29.460 0.100 0.000 1.152 104 W HN 0.107 nan 8.180 nan 0.000 0.489 105 Q N -0.196 119.488 119.800 -0.193 0.000 2.234 105 Q HA -0.238 5.194 4.340 1.820 0.000 0.206 105 Q C 2.163 178.086 176.000 -0.130 0.000 0.980 105 Q CA 1.327 56.824 55.803 -0.511 0.000 0.869 105 Q CB -0.193 28.147 28.738 -0.664 0.000 0.912 105 Q HN 0.324 nan 8.270 nan 0.000 0.436 106 R N 0.017 120.489 120.500 -0.046 0.000 2.056 106 R HA -0.113 5.319 4.340 1.820 0.000 0.227 106 R C 2.286 178.619 176.300 0.055 0.000 1.149 106 R CA 1.032 57.125 56.100 -0.011 0.000 0.937 106 R CB -0.347 29.926 30.300 -0.045 0.000 0.835 106 R HN 0.198 nan 8.270 nan 0.000 0.430 107 L N 1.377 122.655 121.223 0.090 0.000 2.129 107 L HA -0.208 5.224 4.340 1.820 0.000 0.212 107 L C 1.511 178.537 176.870 0.260 0.000 1.087 107 L CA 2.068 56.997 54.840 0.148 0.000 0.757 107 L CB -0.437 41.712 42.059 0.151 0.000 0.896 107 L HN 0.184 nan 8.230 nan 0.000 0.434 108 D N -0.953 119.644 120.400 0.330 0.000 2.348 108 D HA -0.062 5.670 4.640 1.820 0.000 0.216 108 D C 1.906 178.349 176.300 0.238 0.000 0.970 108 D CA 0.963 55.185 54.000 0.371 0.000 0.889 108 D CB 0.206 41.363 40.800 0.595 0.000 0.912 108 D HN 0.511 nan 8.370 nan 0.000 0.524 109 A N 0.756 123.667 122.820 0.152 0.000 1.824 109 A HA 0.209 5.621 4.320 1.820 0.000 0.215 109 A C 2.416 180.061 177.584 0.102 0.000 1.244 109 A CA 1.620 53.717 52.037 0.100 0.000 0.604 109 A CB -1.383 17.648 19.000 0.052 0.000 0.900 109 A HN 0.226 nan 8.150 nan 0.000 0.455 110 A N -0.804 122.071 122.820 0.091 0.000 2.054 110 A HA -0.154 5.258 4.320 1.820 0.000 0.223 110 A C 1.828 179.508 177.584 0.159 0.000 1.169 110 A CA 1.705 53.809 52.037 0.110 0.000 0.655 110 A CB -0.662 18.367 19.000 0.047 0.000 0.812 110 A HN 0.490 nan 8.150 nan 0.000 0.462 111 L N -1.053 120.266 121.223 0.160 0.000 2.688 111 L HA 0.192 5.624 4.340 1.820 0.000 0.234 111 L C 1.284 178.253 176.870 0.165 0.000 1.192 111 L CA 0.481 55.432 54.840 0.185 0.000 0.984 111 L CB 0.002 42.242 42.059 0.303 0.000 1.232 111 L HN 0.470 nan 8.230 nan 0.000 0.465 112 G N -0.449 108.426 108.800 0.124 0.000 4.530 112 G HA2 0.119 5.171 3.960 1.820 0.000 0.284 112 G HA3 0.119 5.171 3.960 1.820 0.000 0.284 112 G C 0.419 175.335 174.900 0.027 0.000 1.008 112 G CA -0.039 45.114 45.100 0.089 0.000 0.770 112 G HN 0.454 nan 8.290 nan 0.000 0.424 113 Q N -0.985 118.794 119.800 -0.035 0.000 1.986 113 Q HA 0.338 5.770 4.340 1.820 0.000 0.225 113 Q C -0.852 174.825 176.000 -0.539 0.000 0.836 113 Q CA -0.430 55.229 55.803 -0.241 0.000 1.008 113 Q CB 0.117 28.687 28.738 -0.281 0.000 1.253 113 Q HN 0.413 nan 8.270 nan 0.000 0.415 114 H N -0.312 118.690 119.070 -0.114 0.000 3.014 114 H HA 0.338 5.987 4.556 1.822 0.000 0.337 114 H C -1.254 174.039 175.328 -0.058 0.000 1.320 114 H CA -0.723 55.260 56.048 -0.108 0.000 1.128 114 H CB 1.562 31.247 29.762 -0.128 0.000 1.862 114 H HN 0.018 nan 8.280 nan 0.000 0.536 115 Q N 1.743 121.597 119.800 0.090 0.000 2.368 115 Q HA 0.360 5.792 4.340 1.820 0.000 0.256 115 Q C -0.888 175.073 176.000 -0.066 0.000 0.980 115 Q CA -0.316 55.498 55.803 0.017 0.000 0.887 115 Q CB 1.790 30.534 28.738 0.010 0.000 1.221 115 Q HN 0.377 nan 8.270 nan 0.000 0.458 116 I N 2.599 123.104 120.570 -0.107 0.000 2.441 116 I HA 0.272 5.535 4.170 1.820 0.000 0.295 116 I C -0.337 175.605 176.117 -0.292 0.000 0.994 116 I CA -0.402 60.713 61.300 -0.308 0.000 1.144 116 I CB 1.516 39.227 38.000 -0.482 0.000 1.314 116 I HN 0.205 nan 8.210 nan 0.000 0.445 117 K N 5.214 125.388 120.400 -0.377 0.000 2.292 117 K HA 0.467 5.880 4.320 1.820 0.000 0.257 117 K C -1.848 174.477 176.600 -0.458 0.000 0.940 117 K CA -0.549 55.576 56.287 -0.270 0.000 0.811 117 K CB 1.426 33.818 32.500 -0.180 0.000 1.120 117 K HN 0.338 nan 8.250 nan 0.000 0.428 118 W N 1.910 122.938 121.300 -0.452 0.000 2.376 118 W HA 0.240 5.988 4.660 1.813 0.000 0.312 118 W C 0.212 176.241 176.519 -0.816 0.000 1.060 118 W CA -0.491 56.348 57.345 -0.844 0.000 1.221 118 W CB 1.167 29.804 29.460 -1.371 0.000 1.281 118 W HN 0.596 nan 8.180 nan 0.000 0.456 119 E N 3.453 123.419 120.200 -0.389 0.000 2.884 119 E HA 0.133 5.575 4.350 1.820 0.000 0.221 119 E C -0.777 175.842 176.600 0.031 0.000 1.137 119 E CA -0.681 55.629 56.400 -0.151 0.000 1.160 119 E CB 0.037 29.699 29.700 -0.064 0.000 1.385 119 E HN 0.584 nan 8.360 nan 0.000 0.442 120 W N 3.976 125.364 121.300 0.146 0.000 2.009 120 W HA 0.005 5.748 4.660 1.805 0.000 0.518 120 W C 0.661 177.228 176.519 0.081 0.000 0.805 120 W CA -0.951 56.460 57.345 0.111 0.000 2.048 120 W CB -0.161 29.335 29.460 0.059 0.000 1.594 120 W HN 0.176 nan 8.180 nan 0.000 0.265 121 V N 0.558 120.666 119.914 0.323 0.000 2.614 121 V HA 0.150 5.362 4.120 1.820 0.000 0.291 121 V C 1.083 177.258 176.094 0.135 0.000 1.049 121 V CA -0.843 61.566 62.300 0.182 0.000 1.038 121 V CB 1.398 33.306 31.823 0.141 0.000 0.980 121 V HN 0.491 nan 8.190 nan 0.000 0.481 122 K N 3.611 124.046 120.400 0.058 0.000 2.021 122 K HA 0.119 5.531 4.320 1.820 0.000 0.205 122 K C 2.101 178.648 176.600 -0.087 0.000 1.047 122 K CA 1.155 57.475 56.287 0.056 0.000 0.943 122 K CB -0.744 31.796 32.500 0.066 0.000 0.725 122 K HN 1.166 nan 8.250 nan 0.000 0.439 123 G N 2.092 110.708 108.800 -0.306 0.000 3.450 123 G HA2 -0.491 4.561 3.960 1.820 0.000 0.249 123 G HA3 -0.491 4.561 3.960 1.820 0.000 0.249 123 G C 0.707 175.148 174.900 -0.765 0.000 1.985 123 G CA 3.582 48.412 45.100 -0.451 0.000 2.199 123 G HN 0.798 nan 8.290 nan 0.000 0.861 124 H N -1.549 117.549 119.070 0.046 0.000 1.470 124 H HA -0.299 4.268 4.556 0.019 0.000 0.090 124 H C 1.877 177.219 175.328 0.023 0.000 0.552 124 H CA 3.034 59.104 56.048 0.036 0.000 1.899 124 H CB -1.849 27.929 29.762 0.027 0.000 2.255 124 H HN 1.705 nan 8.280 nan 0.000 0.961 125 A N 2.337 125.274 122.820 0.195 0.000 2.734 125 A HA 0.605 6.017 4.320 1.820 0.000 0.279 125 A C 0.957 178.537 177.584 -0.006 0.000 1.386 125 A CA 0.491 52.614 52.037 0.143 0.000 0.987 125 A CB -0.722 18.447 19.000 0.283 0.000 1.041 125 A HN 1.018 nan 8.150 nan 0.000 0.569 126 G N -0.631 108.122 108.800 -0.078 0.000 2.620 126 G HA2 0.521 5.573 3.960 1.820 0.000 0.301 126 G HA3 0.521 5.573 3.960 1.820 0.000 0.301 126 G C -0.604 174.246 174.900 -0.084 0.000 1.347 126 G CA -0.639 44.374 45.100 -0.145 0.000 0.971 126 G HN 0.517 nan 8.290 nan 0.000 0.488 127 H N 1.084 120.105 119.070 -0.083 0.000 2.601 127 H HA -0.144 5.512 4.556 1.834 0.000 0.279 127 H C -1.590 173.613 175.328 -0.209 0.000 0.776 127 H CA 0.347 56.301 56.048 -0.157 0.000 0.902 127 H CB -0.603 29.018 29.762 -0.236 0.000 1.513 127 H HN 0.447 nan 8.280 nan 0.000 0.282 128 P HA -0.331 nan 4.420 nan 0.000 0.233 128 P C 1.285 178.515 177.300 -0.116 0.000 1.141 128 P CA 2.416 65.473 63.100 -0.072 0.000 0.951 128 P CB 0.258 31.909 31.700 -0.081 0.000 0.778 129 E N -0.272 119.770 120.200 -0.263 0.000 2.031 129 E HA -0.195 5.248 4.350 1.820 0.000 0.193 129 E C 1.859 178.351 176.600 -0.180 0.000 0.994 129 E CA 1.689 57.873 56.400 -0.361 0.000 0.800 129 E CB -1.221 27.870 29.700 -1.015 0.000 0.752 129 E HN 0.477 nan 8.360 nan 0.000 0.447 130 N N 0.569 119.187 118.700 -0.137 0.000 2.184 130 N HA -0.210 5.622 4.740 1.820 0.000 0.190 130 N C 1.582 177.129 175.510 0.060 0.000 1.011 130 N CA 1.359 54.449 53.050 0.067 0.000 0.867 130 N CB -0.045 38.518 38.487 0.127 0.000 0.993 130 N HN 0.247 nan 8.380 nan 0.000 0.433 131 E N 0.348 120.560 120.200 0.020 0.000 2.102 131 E HA 0.042 5.484 4.350 1.820 0.000 0.190 131 E C 1.869 178.484 176.600 0.024 0.000 0.971 131 E CA 0.121 56.539 56.400 0.030 0.000 0.821 131 E CB 0.138 29.851 29.700 0.021 0.000 0.777 131 E HN 0.299 nan 8.360 nan 0.000 0.460 132 R N 0.696 121.195 120.500 -0.002 0.000 2.115 132 R HA -0.208 5.225 4.340 1.820 0.000 0.239 132 R C 2.562 178.888 176.300 0.042 0.000 1.133 132 R CA 1.788 57.892 56.100 0.006 0.000 0.935 132 R CB -1.072 29.218 30.300 -0.017 0.000 0.853 132 R HN 0.290 nan 8.270 nan 0.000 0.433 133 C N 0.512 119.851 119.300 0.066 0.000 2.375 133 C HA -0.186 5.367 4.460 1.820 0.000 0.274 133 C C 2.339 177.389 174.990 0.099 0.000 1.190 133 C CA 1.055 60.141 59.018 0.113 0.000 1.775 133 C CB -1.134 26.700 27.740 0.157 0.000 2.067 133 C HN 0.571 nan 8.230 nan 0.000 0.463 134 D N 0.411 120.860 120.400 0.081 0.000 2.087 134 D HA -0.141 5.591 4.640 1.820 0.000 0.192 134 D C 2.125 178.457 176.300 0.054 0.000 0.993 134 D CA 1.748 55.790 54.000 0.070 0.000 0.828 134 D CB -0.281 40.556 40.800 0.062 0.000 0.968 134 D HN 0.622 nan 8.370 nan 0.000 0.448 135 E N 0.255 120.480 120.200 0.043 0.000 2.068 135 E HA -0.247 5.195 4.350 1.820 0.000 0.207 135 E C 2.550 179.169 176.600 0.031 0.000 1.032 135 E CA 0.981 57.399 56.400 0.030 0.000 0.839 135 E CB -0.588 29.125 29.700 0.022 0.000 0.758 135 E HN 0.393 nan 8.360 nan 0.000 0.457 136 L N 0.520 121.769 121.223 0.042 0.000 2.129 136 L HA -0.248 5.184 4.340 1.820 0.000 0.212 136 L C 2.571 179.463 176.870 0.036 0.000 1.087 136 L CA 1.140 56.005 54.840 0.042 0.000 0.757 136 L CB -0.524 41.577 42.059 0.070 0.000 0.896 136 L HN 0.206 nan 8.230 nan 0.000 0.434 137 A N -0.140 122.711 122.820 0.052 0.000 1.850 137 A HA -0.107 5.305 4.320 1.820 0.000 0.212 137 A C 2.313 179.913 177.584 0.025 0.000 1.208 137 A CA 0.709 52.774 52.037 0.046 0.000 0.609 137 A CB -0.419 18.626 19.000 0.075 0.000 0.860 137 A HN 0.218 nan 8.150 nan 0.000 0.448 138 R N -0.177 120.339 120.500 0.027 0.000 2.140 138 R HA -0.254 5.178 4.340 1.820 0.000 0.250 138 R C 2.393 178.697 176.300 0.007 0.000 1.150 138 R CA 1.501 57.611 56.100 0.016 0.000 0.966 138 R CB -0.643 29.668 30.300 0.017 0.000 0.869 138 R HN 0.539 nan 8.270 nan 0.000 0.445 139 A N 1.238 124.061 122.820 0.006 0.000 1.858 139 A HA -0.120 5.292 4.320 1.820 0.000 0.216 139 A C 2.400 179.975 177.584 -0.016 0.000 1.190 139 A CA 1.782 53.816 52.037 -0.004 0.000 0.617 139 A CB -0.730 18.268 19.000 -0.003 0.000 0.827 139 A HN 0.424 nan 8.150 nan 0.000 0.443 140 A N -0.416 122.389 122.820 -0.026 0.000 2.070 140 A HA 0.223 5.635 4.320 1.820 0.000 0.220 140 A C 2.360 179.928 177.584 -0.027 0.000 1.159 140 A CA 1.825 53.833 52.037 -0.048 0.000 0.656 140 A CB -0.885 18.058 19.000 -0.096 0.000 0.800 140 A HN 1.002 nan 8.150 nan 0.000 0.453 141 A N 0.285 123.099 122.820 -0.009 0.000 1.834 141 A HA -0.193 5.219 4.320 1.820 0.000 0.216 141 A C 2.021 179.602 177.584 -0.005 0.000 1.203 141 A CA 2.052 54.090 52.037 0.001 0.000 0.621 141 A CB -0.646 18.357 19.000 0.004 0.000 0.841 141 A HN 0.443 nan 8.150 nan 0.000 0.446 142 M N -0.672 118.924 119.600 -0.007 0.000 2.514 142 M HA -0.121 5.451 4.480 1.820 0.000 0.259 142 M C 0.418 176.709 176.300 -0.014 0.000 1.073 142 M CA 1.301 56.596 55.300 -0.009 0.000 1.049 142 M CB -1.825 30.770 32.600 -0.008 0.000 1.392 142 M HN 0.602 nan 8.290 nan 0.000 0.466 143 N N 0.780 119.467 118.700 -0.021 0.000 2.751 143 N HA 0.248 6.080 4.740 1.820 0.000 0.238 143 N C -2.909 172.575 175.510 -0.043 0.000 1.351 143 N CA -1.121 51.911 53.050 -0.030 0.000 0.751 143 N CB 1.427 39.895 38.487 -0.031 0.000 1.342 143 N HN -0.137 nan 8.380 nan 0.000 0.540 144 P HA 0.307 nan 4.420 nan 0.000 0.295 144 P C 0.020 177.269 177.300 -0.085 0.000 1.354 144 P CA -0.307 62.758 63.100 -0.058 0.000 0.814 144 P CB 1.498 33.182 31.700 -0.026 0.000 0.935 145 T N 2.310 116.786 114.554 -0.131 0.000 3.010 145 T HA 0.132 5.574 4.350 1.820 0.000 0.252 145 T C 1.056 175.646 174.700 -0.183 0.000 1.047 145 T CA 0.637 62.656 62.100 -0.134 0.000 1.140 145 T CB -0.157 68.637 68.868 -0.123 0.000 0.885 145 T HN 0.196 nan 8.240 nan 0.000 0.464 146 L N 0.550 121.576 121.223 -0.329 0.000 2.335 146 L HA 0.621 6.053 4.340 1.820 0.000 0.268 146 L C -0.036 176.659 176.870 -0.293 0.000 1.016 146 L CA -1.141 53.467 54.840 -0.386 0.000 0.805 146 L CB 1.015 42.721 42.059 -0.588 0.000 1.311 146 L HN -0.032 nan 8.230 nan 0.000 0.456 147 E N 0.541 120.659 120.200 -0.136 0.000 2.102 147 E HA 0.056 5.498 4.350 1.820 0.000 0.263 147 E C -1.070 175.660 176.600 0.217 0.000 0.894 147 E CA -0.560 55.870 56.400 0.051 0.000 0.746 147 E CB 0.787 30.506 29.700 0.032 0.000 1.129 147 E HN 0.406 nan 8.360 nan 0.000 0.416 148 D N 3.885 124.517 120.400 0.386 0.000 2.482 148 D HA -0.048 5.684 4.640 1.820 0.000 0.244 148 D C 0.643 177.083 176.300 0.233 0.000 1.242 148 D CA 0.224 54.456 54.000 0.386 0.000 1.097 148 D CB 0.325 41.292 40.800 0.277 0.000 1.109 148 D HN 0.494 nan 8.370 nan 0.000 0.510 149 T N -0.309 114.355 114.554 0.184 0.000 3.113 149 T HA 0.016 5.458 4.350 1.820 0.000 0.263 149 T C 1.774 176.522 174.700 0.080 0.000 1.143 149 T CA 0.469 62.633 62.100 0.108 0.000 1.090 149 T CB 0.214 69.134 68.868 0.086 0.000 0.922 149 T HN 0.305 nan 8.240 nan 0.000 0.521 150 G N -0.042 108.815 108.800 0.095 0.000 2.492 150 G HA2 0.029 5.081 3.960 1.820 0.000 0.214 150 G HA3 0.029 5.081 3.960 1.820 0.000 0.214 150 G C 0.280 175.232 174.900 0.086 0.000 1.147 150 G CA -0.571 44.566 45.100 0.062 0.000 0.809 150 G HN 0.637 nan 8.290 nan 0.000 0.533 151 Y N 1.994 122.298 120.300 0.005 0.000 2.783 151 Y HA 0.131 5.774 4.550 1.822 0.000 0.359 151 Y C 1.268 177.175 175.900 0.012 0.000 1.220 151 Y CA -0.135 57.968 58.100 0.006 0.000 1.649 151 Y CB 0.282 38.748 38.460 0.010 0.000 1.273 151 Y HN 0.113 nan 8.280 nan 0.000 0.506 152 Q N 5.551 125.055 119.800 -0.492 0.000 2.225 152 Q HA 0.051 5.484 4.340 1.820 0.000 0.222 152 Q C 1.212 176.868 176.000 -0.573 0.000 0.887 152 Q CA 0.408 55.955 55.803 -0.425 0.000 0.958 152 Q CB 0.118 28.737 28.738 -0.199 0.000 1.058 152 Q HN 0.979 nan 8.270 nan 0.000 0.459 153 V N -1.343 117.930 119.914 -1.068 0.000 1.897 153 V HA -0.377 4.835 4.120 1.820 0.000 0.073 153 V C -0.210 175.737 176.094 -0.244 0.000 0.457 153 V CA 1.801 63.748 62.300 -0.587 0.000 1.415 153 V CB -2.636 29.022 31.823 -0.275 0.000 1.675 153 V HN 0.677 nan 8.190 nan 0.000 0.845 154 E N -4.329 115.750 120.200 -0.200 0.000 2.383 154 E HA 0.692 6.134 4.350 1.820 0.000 0.274 154 E C -0.360 176.201 176.600 -0.066 0.000 1.205 154 E CA -0.583 55.765 56.400 -0.087 0.000 0.912 154 E CB 1.193 30.851 29.700 -0.071 0.000 1.345 154 E HN 1.264 nan 8.360 nan 0.000 0.413 155 V N 0.000 119.892 119.914 -0.037 0.000 2.409 155 V HA 0.000 5.212 4.120 1.820 0.000 0.244 155 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 155 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556