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 1yqc_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLQVLPLSQE AFSAYGDVIE TQQRDFFHIN NGLVERYHDL ALVEILEQDR DATA SEQUENCE TLISINRAQP ANLPLTIHEL ERHPLGTQAF IPXKGEVFVV VVALGDDKPD DATA SEQUENCE LSTLRAFITN GEQGVNYHRN VWHHPLFAWQ RVTDFLTIDR GGSDNCDVES DATA SEQUENCE IPEQELCFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.551 176.600 -0.082 0.000 0.988 2 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 3 L N 3.636 124.791 121.223 -0.113 0.000 2.262 3 L HA 0.258 4.596 4.340 -0.004 0.000 0.288 3 L C -0.066 176.673 176.870 -0.218 0.000 1.035 3 L CA 0.095 54.843 54.840 -0.152 0.000 0.820 3 L CB 0.986 42.953 42.059 -0.153 0.000 1.204 3 L HN 0.377 nan 8.230 nan 0.000 0.424 4 Q N 3.784 123.461 119.800 -0.204 0.000 2.304 4 Q HA 0.262 4.600 4.340 -0.004 0.000 0.260 4 Q C -0.791 175.012 176.000 -0.329 0.000 0.965 4 Q CA -0.270 55.389 55.803 -0.241 0.000 0.898 4 Q CB 1.826 30.468 28.738 -0.160 0.000 1.196 4 Q HN 0.467 nan 8.270 nan 0.000 0.402 5 V N 5.336 124.991 119.914 -0.433 0.000 2.406 5 V HA 0.343 4.461 4.120 -0.004 0.000 0.272 5 V C 0.311 176.254 176.094 -0.253 0.000 1.043 5 V CA -0.269 61.761 62.300 -0.451 0.000 0.915 5 V CB 0.691 32.051 31.823 -0.772 0.000 0.988 5 V HN 0.562 nan 8.190 nan 0.000 0.466 6 L N 6.077 127.176 121.223 -0.207 0.000 2.319 6 L HA 0.576 4.913 4.340 -0.004 0.000 0.267 6 L C -2.458 174.461 176.870 0.082 0.000 1.011 6 L CA -2.261 52.548 54.840 -0.051 0.000 0.818 6 L CB 2.491 44.526 42.059 -0.039 0.000 1.316 6 L HN 0.366 nan 8.230 nan 0.000 0.432 7 P HA -0.013 nan 4.420 nan 0.000 0.264 7 P C -0.633 176.730 177.300 0.106 0.000 1.193 7 P CA -0.199 62.934 63.100 0.054 0.000 0.763 7 P CB 0.386 32.100 31.700 0.023 0.000 0.810 8 L N 4.111 125.317 121.223 -0.028 0.000 2.410 8 L HA 0.321 4.659 4.340 -0.004 0.000 0.273 8 L C 0.147 176.875 176.870 -0.236 0.000 1.144 8 L CA 0.944 55.639 54.840 -0.242 0.000 0.863 8 L CB -0.199 41.615 42.059 -0.409 0.000 1.140 8 L HN 0.476 nan 8.230 nan 0.000 0.463 9 S N 2.597 118.131 115.700 -0.277 0.000 2.569 9 S HA 0.355 4.822 4.470 -0.004 0.000 0.280 9 S C 0.371 174.872 174.600 -0.165 0.000 1.111 9 S CA -0.467 57.630 58.200 -0.171 0.000 0.887 9 S CB 1.544 64.699 63.200 -0.076 0.000 1.095 9 S HN 0.627 nan 8.310 nan 0.000 0.476 10 Q N 1.345 121.083 119.800 -0.103 0.000 2.096 10 Q HA -0.214 4.123 4.340 -0.004 0.000 0.208 10 Q C 1.385 177.387 176.000 0.002 0.000 0.993 10 Q CA 2.859 58.638 55.803 -0.039 0.000 0.862 10 Q CB -0.615 28.103 28.738 -0.033 0.000 0.915 10 Q HN 0.891 nan 8.270 nan 0.000 0.416 11 E N -0.140 120.058 120.200 -0.004 0.000 2.106 11 E HA -0.062 4.286 4.350 -0.004 0.000 0.192 11 E C 1.845 178.473 176.600 0.045 0.000 0.984 11 E CA 1.296 57.708 56.400 0.019 0.000 0.806 11 E CB -0.531 29.181 29.700 0.020 0.000 0.750 11 E HN 0.484 nan 8.360 nan 0.000 0.458 12 A N -0.150 122.693 122.820 0.038 0.000 2.066 12 A HA -0.043 4.275 4.320 -0.004 0.000 0.218 12 A C 1.724 179.393 177.584 0.141 0.000 1.157 12 A CA 0.694 52.803 52.037 0.119 0.000 0.670 12 A CB -0.389 18.714 19.000 0.172 0.000 0.804 12 A HN 0.288 nan 8.150 nan 0.000 0.453 13 F N 0.766 120.593 119.950 -0.205 0.000 2.714 13 F HA 0.030 4.555 4.527 -0.003 0.000 0.294 13 F C 2.507 178.349 175.800 0.069 0.000 1.120 13 F CA 0.788 58.694 58.000 -0.158 0.000 1.398 13 F CB -0.068 38.692 39.000 -0.400 0.000 1.120 13 F HN 0.288 nan 8.300 nan 0.000 0.589 14 S N 0.485 116.198 115.700 0.022 0.000 2.387 14 S HA -0.227 4.240 4.470 -0.004 0.000 0.230 14 S C 2.252 176.767 174.600 -0.141 0.000 1.035 14 S CA 1.047 59.220 58.200 -0.046 0.000 1.014 14 S CB -1.074 62.126 63.200 -0.001 0.000 0.836 14 S HN 0.301 nan 8.310 nan 0.000 0.466 15 A N -0.058 122.600 122.820 -0.270 0.000 2.121 15 A HA 0.147 4.464 4.320 -0.004 0.000 0.218 15 A C 1.565 178.804 177.584 -0.575 0.000 1.154 15 A CA 0.948 52.709 52.037 -0.460 0.000 0.679 15 A CB -0.671 17.930 19.000 -0.664 0.000 0.795 15 A HN 0.762 nan 8.150 nan 0.000 0.458 16 Y N -1.972 118.109 120.300 -0.365 0.000 2.444 16 Y HA 0.459 5.007 4.550 -0.004 0.000 0.252 16 Y C 1.409 176.807 175.900 -0.836 0.000 1.091 16 Y CA 0.119 57.920 58.100 -0.499 0.000 1.276 16 Y CB 0.544 38.594 38.460 -0.683 0.000 1.170 16 Y HN 0.414 nan 8.280 nan 0.000 0.517 17 G N -0.821 107.366 108.800 -1.021 0.000 2.398 17 G HA2 0.148 4.106 3.960 -0.004 0.000 0.251 17 G HA3 0.148 4.106 3.960 -0.004 0.000 0.251 17 G C -2.190 172.474 174.900 -0.395 0.000 1.277 17 G CA -0.856 43.527 45.100 -1.195 0.000 0.927 17 G HN -0.152 nan 8.290 nan 0.000 0.477 18 D N -0.321 120.075 120.400 -0.007 0.000 2.738 18 D HA 0.549 5.187 4.640 -0.004 0.000 0.237 18 D C -0.406 175.953 176.300 0.098 0.000 1.123 18 D CA -0.231 53.834 54.000 0.109 0.000 0.856 18 D CB 2.496 43.326 40.800 0.050 0.000 1.552 18 D HN 0.304 nan 8.370 nan 0.000 0.480 19 V N 2.441 122.356 119.914 0.001 0.000 2.432 19 V HA 0.311 4.429 4.120 -0.004 0.000 0.275 19 V C 0.540 176.568 176.094 -0.109 0.000 1.043 19 V CA -0.545 61.654 62.300 -0.169 0.000 0.925 19 V CB 0.928 32.613 31.823 -0.229 0.000 0.985 19 V HN 0.370 nan 8.190 nan 0.000 0.466 20 I N 6.362 126.867 120.570 -0.109 0.000 2.301 20 I HA 0.492 4.660 4.170 -0.004 0.000 0.292 20 I C 0.283 176.347 176.117 -0.089 0.000 1.046 20 I CA 0.317 61.575 61.300 -0.070 0.000 1.282 20 I CB 0.356 38.334 38.000 -0.036 0.000 1.409 20 I HN 0.911 nan 8.210 nan 0.000 0.484 21 E N 2.700 122.837 120.200 -0.105 0.000 2.417 21 E HA 0.245 4.592 4.350 -0.004 0.000 0.280 21 E C -0.552 175.924 176.600 -0.206 0.000 1.112 21 E CA -0.639 55.673 56.400 -0.146 0.000 0.863 21 E CB 1.183 30.799 29.700 -0.140 0.000 1.346 21 E HN 0.408 nan 8.360 nan 0.000 0.443 22 T N -2.722 111.636 114.554 -0.327 0.000 3.000 22 T HA -0.007 4.341 4.350 -0.004 0.000 0.248 22 T C 0.592 175.081 174.700 -0.352 0.000 1.034 22 T CA 0.033 61.770 62.100 -0.605 0.000 1.060 22 T CB -0.078 68.089 68.868 -1.169 0.000 0.983 22 T HN 0.494 nan 8.240 nan 0.000 0.482 23 Q N 2.271 121.934 119.800 -0.228 0.000 2.262 23 Q HA -0.025 4.313 4.340 -0.004 0.000 0.298 23 Q C -0.309 175.664 176.000 -0.046 0.000 1.083 23 Q CA 0.311 56.043 55.803 -0.119 0.000 0.962 23 Q CB 0.224 28.904 28.738 -0.097 0.000 1.104 23 Q HN 0.456 nan 8.270 nan 0.000 0.376 24 Q N -0.410 119.402 119.800 0.020 0.000 2.406 24 Q HA -0.169 4.168 4.340 -0.004 0.000 0.236 24 Q C -0.720 175.324 176.000 0.075 0.000 0.799 24 Q CA 1.298 57.134 55.803 0.055 0.000 1.286 24 Q CB -0.625 28.124 28.738 0.019 0.000 1.615 24 Q HN 0.689 nan 8.270 nan 0.000 0.621 25 R N 1.241 121.815 120.500 0.123 0.000 2.486 25 R HA 0.330 4.668 4.340 -0.004 0.000 0.286 25 R C -0.095 176.346 176.300 0.235 0.000 0.999 25 R CA -0.729 55.452 56.100 0.135 0.000 0.993 25 R CB 0.521 30.902 30.300 0.134 0.000 1.084 25 R HN -0.046 nan 8.270 nan 0.000 0.487 26 D N 2.742 123.162 120.400 0.034 0.000 2.425 26 D HA 0.153 4.791 4.640 -0.004 0.000 0.247 26 D C -0.004 176.200 176.300 -0.160 0.000 1.147 26 D CA 0.613 54.557 54.000 -0.092 0.000 0.879 26 D CB 0.218 40.915 40.800 -0.173 0.000 1.179 26 D HN 0.283 nan 8.370 nan 0.000 0.456 27 F N -0.206 119.509 119.950 -0.390 0.000 2.650 27 F HA 0.706 5.231 4.527 -0.004 0.000 0.320 27 F C -1.298 174.230 175.800 -0.453 0.000 1.091 27 F CA -1.437 56.207 58.000 -0.592 0.000 0.962 27 F CB 0.881 39.168 39.000 -1.188 0.000 1.363 27 F HN -0.039 nan 8.300 nan 0.000 0.482 28 F N 0.925 120.852 119.950 -0.039 0.000 2.443 28 F HA 0.392 4.916 4.527 -0.004 0.000 0.335 28 F C 0.245 176.041 175.800 -0.007 0.000 1.104 28 F CA -0.901 57.050 58.000 -0.081 0.000 1.013 28 F CB 0.927 39.889 39.000 -0.063 0.000 1.136 28 F HN 0.409 nan 8.300 nan 0.000 0.470 29 H N 4.275 123.484 119.070 0.232 0.000 2.800 29 H HA 0.302 4.856 4.556 -0.004 0.000 0.291 29 H C -0.511 174.892 175.328 0.126 0.000 1.076 29 H CA -0.093 56.074 56.048 0.199 0.000 1.452 29 H CB 1.169 31.011 29.762 0.134 0.000 1.461 29 H HN 0.328 nan 8.280 nan 0.000 0.488 30 I N 2.828 123.512 120.570 0.190 0.000 2.562 30 I HA 0.034 4.202 4.170 -0.004 0.000 0.301 30 I C 0.806 176.978 176.117 0.093 0.000 1.003 30 I CA -0.537 60.831 61.300 0.112 0.000 1.127 30 I CB 1.175 39.229 38.000 0.090 0.000 1.304 30 I HN 0.640 nan 8.210 nan 0.000 0.446 31 N N 4.191 122.926 118.700 0.060 0.000 2.725 31 N HA -0.280 4.458 4.740 -0.004 0.000 0.251 31 N C -0.527 175.015 175.510 0.055 0.000 1.031 31 N CA 0.966 54.044 53.050 0.046 0.000 0.720 31 N CB -1.476 37.036 38.487 0.041 0.000 0.930 31 N HN 0.778 nan 8.380 nan 0.000 0.543 32 N N -0.614 118.120 118.700 0.057 0.000 2.688 32 N HA -0.158 4.580 4.740 -0.004 0.000 0.258 32 N C 1.008 176.573 175.510 0.092 0.000 1.016 32 N CA 1.795 54.880 53.050 0.058 0.000 0.747 32 N CB -1.268 37.239 38.487 0.032 0.000 0.895 32 N HN 0.947 nan 8.380 nan 0.000 0.543 33 G N -1.599 107.296 108.800 0.159 0.000 2.196 33 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.268 33 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.268 33 G C 0.911 175.893 174.900 0.136 0.000 0.975 33 G CA 0.437 45.673 45.100 0.226 0.000 0.648 33 G HN 0.370 nan 8.290 nan 0.000 0.538 34 L N -0.264 121.014 121.223 0.091 0.000 2.191 34 L HA 0.256 4.594 4.340 -0.004 0.000 0.212 34 L C 1.749 178.651 176.870 0.053 0.000 1.103 34 L CA 1.939 56.815 54.840 0.061 0.000 0.769 34 L CB -0.462 41.624 42.059 0.046 0.000 0.908 34 L HN 0.807 nan 8.230 nan 0.000 0.438 35 V N -1.414 118.538 119.914 0.063 0.000 2.656 35 V HA 0.450 4.568 4.120 -0.004 0.000 0.307 35 V C -0.614 175.500 176.094 0.034 0.000 1.051 35 V CA -0.708 61.620 62.300 0.046 0.000 0.893 35 V CB 2.073 33.925 31.823 0.049 0.000 0.999 35 V HN 0.261 nan 8.190 nan 0.000 0.426 36 E N 4.931 125.107 120.200 -0.040 0.000 2.081 36 E HA 0.398 4.746 4.350 -0.004 0.000 0.276 36 E C -0.571 175.933 176.600 -0.161 0.000 0.950 36 E CA -0.470 55.812 56.400 -0.196 0.000 0.776 36 E CB 1.622 30.950 29.700 -0.619 0.000 1.094 36 E HN 0.651 nan 8.360 nan 0.000 0.402 37 R N 3.790 124.263 120.500 -0.046 0.000 2.235 37 R HA 0.126 4.464 4.340 -0.004 0.000 0.338 37 R C -1.057 175.218 176.300 -0.042 0.000 1.087 37 R CA -0.363 55.770 56.100 0.055 0.000 0.948 37 R CB 0.138 30.560 30.300 0.204 0.000 1.099 37 R HN 0.489 nan 8.270 nan 0.000 0.483 38 Y N 4.924 125.276 120.300 0.087 0.000 2.627 38 Y HA 0.105 4.653 4.550 -0.004 0.000 0.347 38 Y C 0.361 176.253 175.900 -0.014 0.000 1.099 38 Y CA -0.376 57.733 58.100 0.015 0.000 1.408 38 Y CB -0.126 38.308 38.460 -0.045 0.000 1.247 38 Y HN 0.622 nan 8.280 nan 0.000 0.506 39 H N -0.536 118.527 119.070 -0.010 0.000 2.505 39 H HA 0.315 4.869 4.556 -0.004 0.000 0.355 39 H C 0.035 175.377 175.328 0.025 0.000 1.179 39 H CA -1.026 55.034 56.048 0.019 0.000 1.343 39 H CB 0.780 30.550 29.762 0.013 0.000 1.501 39 H HN 0.543 nan 8.280 nan 0.000 0.569 40 D N 1.167 121.640 120.400 0.121 0.000 2.723 40 D HA -0.182 4.455 4.640 -0.004 0.000 0.236 40 D C 0.678 176.975 176.300 -0.005 0.000 1.138 40 D CA 0.706 54.751 54.000 0.074 0.000 0.676 40 D CB -0.766 40.112 40.800 0.130 0.000 1.069 40 D HN 0.642 nan 8.370 nan 0.000 0.430 41 L N -0.978 120.246 121.223 0.002 0.000 2.179 41 L HA 0.117 4.455 4.340 -0.004 0.000 0.208 41 L C 1.275 178.150 176.870 0.009 0.000 1.096 41 L CA 1.343 56.176 54.840 -0.011 0.000 0.779 41 L CB -0.026 42.029 42.059 -0.006 0.000 0.922 41 L HN 0.286 nan 8.230 nan 0.000 0.443 42 A N -0.329 122.507 122.820 0.027 0.000 2.604 42 A HA 0.612 4.929 4.320 -0.004 0.000 0.295 42 A C -1.908 175.705 177.584 0.048 0.000 1.067 42 A CA -0.462 51.600 52.037 0.041 0.000 0.683 42 A CB 1.614 20.629 19.000 0.025 0.000 1.281 42 A HN -0.079 nan 8.150 nan 0.000 0.407 43 L N 1.752 123.011 121.223 0.061 0.000 2.333 43 L HA 0.709 5.046 4.340 -0.004 0.000 0.280 43 L C -0.818 176.078 176.870 0.043 0.000 1.004 43 L CA -0.460 54.409 54.840 0.048 0.000 0.820 43 L CB 1.737 43.821 42.059 0.042 0.000 1.247 43 L HN 0.492 nan 8.230 nan 0.000 0.416 44 V N 4.910 124.839 119.914 0.025 0.000 2.461 44 V HA 0.370 4.487 4.120 -0.004 0.000 0.275 44 V C -0.024 176.077 176.094 0.011 0.000 1.047 44 V CA -0.406 61.902 62.300 0.013 0.000 0.955 44 V CB 0.960 32.783 31.823 0.000 0.000 0.988 44 V HN 0.749 nan 8.190 nan 0.000 0.471 45 E N 5.697 125.904 120.200 0.011 0.000 2.331 45 E HA 0.506 4.853 4.350 -0.004 0.000 0.243 45 E C -1.160 175.441 176.600 0.001 0.000 0.925 45 E CA -0.250 56.152 56.400 0.003 0.000 0.760 45 E CB 1.988 31.686 29.700 -0.002 0.000 1.254 45 E HN 0.557 nan 8.360 nan 0.000 0.419 46 I N 3.179 123.748 120.570 -0.003 0.000 2.465 46 I HA 0.099 4.266 4.170 -0.004 0.000 0.291 46 I C 0.956 177.071 176.117 -0.003 0.000 1.014 46 I CA -0.565 60.732 61.300 -0.005 0.000 1.093 46 I CB 1.918 39.912 38.000 -0.011 0.000 1.267 46 I HN 0.434 nan 8.210 nan 0.000 0.431 47 L N 5.153 126.376 121.223 -0.001 0.000 1.990 47 L HA -0.121 4.217 4.340 -0.004 0.000 0.213 47 L C 0.521 177.391 176.870 -0.000 0.000 1.072 47 L CA 2.108 56.948 54.840 -0.000 0.000 0.755 47 L CB -0.168 41.892 42.059 0.002 0.000 0.889 47 L HN 0.546 nan 8.230 nan 0.000 0.432 48 E N -1.100 119.100 120.200 0.000 0.000 2.175 48 E HA 0.173 4.521 4.350 -0.004 0.000 0.278 48 E C 0.571 177.171 176.600 -0.000 0.000 0.969 48 E CA -0.307 56.093 56.400 0.001 0.000 0.796 48 E CB 1.486 31.187 29.700 0.002 0.000 1.104 48 E HN 0.083 nan 8.360 nan 0.000 0.395 49 Q N 1.981 121.781 119.800 0.000 0.000 1.998 49 Q HA -0.230 4.108 4.340 -0.004 0.000 0.209 49 Q C 1.040 177.040 176.000 0.000 0.000 1.002 49 Q CA 2.240 58.043 55.803 0.000 0.000 0.858 49 Q CB -0.161 28.578 28.738 0.001 0.000 0.932 49 Q HN 0.719 nan 8.270 nan 0.000 0.416 50 D N -1.041 119.360 120.400 0.001 0.000 2.407 50 D HA -0.156 4.481 4.640 -0.004 0.000 0.234 50 D C 0.448 176.749 176.300 0.001 0.000 1.029 50 D CA 0.621 54.622 54.000 0.002 0.000 0.937 50 D CB -0.167 40.635 40.800 0.003 0.000 0.882 50 D HN 0.234 nan 8.370 nan 0.000 0.531 51 R N -0.657 119.842 120.500 -0.001 0.000 2.596 51 R HA 0.141 4.478 4.340 -0.004 0.000 0.369 51 R C -0.250 176.044 176.300 -0.009 0.000 1.042 51 R CA -0.170 55.928 56.100 -0.003 0.000 1.120 51 R CB 0.717 31.016 30.300 -0.001 0.000 1.353 51 R HN -0.010 nan 8.270 nan 0.000 0.564 52 T N 2.258 116.807 114.554 -0.008 0.000 2.992 52 T HA 0.319 4.666 4.350 -0.004 0.000 0.299 52 T C -0.076 174.617 174.700 -0.012 0.000 1.027 52 T CA 0.185 62.278 62.100 -0.013 0.000 1.001 52 T CB 0.200 69.064 68.868 -0.008 0.000 1.005 52 T HN 0.043 nan 8.240 nan 0.000 0.599 53 L N 3.576 124.788 121.223 -0.018 0.000 2.346 53 L HA 0.621 4.958 4.340 -0.004 0.000 0.276 53 L C -0.167 176.693 176.870 -0.017 0.000 1.006 53 L CA -1.090 53.742 54.840 -0.013 0.000 0.817 53 L CB 1.914 43.968 42.059 -0.009 0.000 1.272 53 L HN 0.443 nan 8.230 nan 0.000 0.421 54 I N 2.099 122.665 120.570 -0.007 0.000 2.359 54 I HA 0.424 4.592 4.170 -0.004 0.000 0.294 54 I C 0.118 176.241 176.117 0.010 0.000 0.987 54 I CA 0.059 61.357 61.300 -0.002 0.000 1.225 54 I CB 1.662 39.664 38.000 0.003 0.000 1.366 54 I HN 0.681 nan 8.210 nan 0.000 0.466 55 S N 6.062 121.774 115.700 0.019 0.000 2.720 55 S HA 0.770 5.237 4.470 -0.004 0.000 0.287 55 S C -0.824 173.814 174.600 0.063 0.000 1.168 55 S CA -0.878 57.346 58.200 0.039 0.000 0.832 55 S CB 2.052 65.278 63.200 0.044 0.000 1.166 55 S HN 0.420 nan 8.310 nan 0.000 0.493 56 I N 1.455 122.071 120.570 0.076 0.000 2.478 56 I HA 0.387 4.554 4.170 -0.004 0.000 0.287 56 I C -1.003 175.190 176.117 0.127 0.000 1.042 56 I CA -0.600 60.760 61.300 0.099 0.000 1.067 56 I CB 1.914 39.950 38.000 0.060 0.000 1.233 56 I HN 0.570 nan 8.210 nan 0.000 0.431 57 N N 6.226 125.044 118.700 0.196 0.000 2.444 57 N HA 0.302 5.040 4.740 -0.004 0.000 0.262 57 N C -0.728 174.906 175.510 0.207 0.000 0.974 57 N CA -0.545 52.621 53.050 0.193 0.000 0.933 57 N CB 2.250 40.868 38.487 0.219 0.000 1.137 57 N HN 0.501 nan 8.380 nan 0.000 0.498 58 R N 1.952 122.533 120.500 0.136 0.000 2.207 58 R HA 0.539 4.877 4.340 -0.004 0.000 0.334 58 R C -1.123 175.253 176.300 0.127 0.000 1.013 58 R CA -0.463 55.703 56.100 0.110 0.000 0.858 58 R CB 0.524 30.860 30.300 0.060 0.000 1.094 58 R HN 0.533 nan 8.270 nan 0.000 0.457 59 A N 4.455 127.377 122.820 0.172 0.000 2.342 59 A HA 0.377 4.694 4.320 -0.004 0.000 0.323 59 A C -0.857 176.823 177.584 0.159 0.000 1.125 59 A CA -0.874 51.271 52.037 0.180 0.000 0.785 59 A CB 1.573 20.715 19.000 0.237 0.000 1.221 59 A HN 0.671 nan 8.150 nan 0.000 0.463 60 Q N 1.922 121.805 119.800 0.137 0.000 2.354 60 Q HA 0.341 4.678 4.340 -0.004 0.000 0.244 60 Q C -2.319 173.778 176.000 0.162 0.000 0.969 60 Q CA -1.743 54.129 55.803 0.116 0.000 0.885 60 Q CB 0.620 29.410 28.738 0.088 0.000 1.241 60 Q HN 0.529 nan 8.270 nan 0.000 0.461 61 P HA 0.143 nan 4.420 nan 0.000 0.275 61 P C -1.042 176.349 177.300 0.152 0.000 1.227 61 P CA -0.196 62.995 63.100 0.152 0.000 0.781 61 P CB 0.623 32.344 31.700 0.036 0.000 0.906 62 A N 3.706 126.671 122.820 0.241 0.000 2.386 62 A HA 0.199 4.517 4.320 -0.004 0.000 0.248 62 A C 0.515 178.114 177.584 0.026 0.000 1.082 62 A CA -0.499 51.607 52.037 0.115 0.000 0.789 62 A CB -0.298 18.727 19.000 0.043 0.000 1.025 62 A HN 0.561 nan 8.150 nan 0.000 0.490 63 N N 0.345 119.042 118.700 -0.005 0.000 2.530 63 N HA 0.393 5.130 4.740 -0.004 0.000 0.273 63 N C -0.648 174.850 175.510 -0.020 0.000 1.173 63 N CA -0.086 52.949 53.050 -0.025 0.000 0.967 63 N CB 1.229 39.706 38.487 -0.017 0.000 1.109 63 N HN 0.622 nan 8.380 nan 0.000 0.453 64 L N 0.060 121.264 121.223 -0.033 0.000 2.342 64 L HA 0.715 5.052 4.340 -0.004 0.000 0.271 64 L C -2.208 174.670 176.870 0.014 0.000 1.008 64 L CA -1.597 53.247 54.840 0.007 0.000 0.818 64 L CB 0.364 42.433 42.059 0.017 0.000 1.296 64 L HN 0.368 nan 8.230 nan 0.000 0.427 65 P HA 0.326 nan 4.420 nan 0.000 0.274 65 P C -1.366 175.978 177.300 0.073 0.000 1.231 65 P CA -0.392 62.762 63.100 0.090 0.000 0.790 65 P CB 1.450 33.197 31.700 0.077 0.000 0.951 66 L N 1.170 122.462 121.223 0.115 0.000 2.296 66 L HA 0.494 4.831 4.340 -0.004 0.000 0.286 66 L C -0.109 176.759 176.870 -0.003 0.000 1.023 66 L CA -0.017 54.841 54.840 0.030 0.000 0.812 66 L CB 1.432 43.506 42.059 0.026 0.000 1.223 66 L HN 0.585 nan 8.230 nan 0.000 0.421 67 T N 6.201 120.737 114.554 -0.030 0.000 2.829 67 T HA 0.732 5.080 4.350 -0.004 0.000 0.280 67 T C -0.476 174.212 174.700 -0.021 0.000 0.999 67 T CA -0.552 61.542 62.100 -0.009 0.000 0.983 67 T CB 0.510 69.397 68.868 0.031 0.000 0.968 67 T HN 0.584 nan 8.240 nan 0.000 0.446 68 I N 3.052 123.615 120.570 -0.012 0.000 2.740 68 I HA 0.662 4.829 4.170 -0.004 0.000 0.303 68 I C 0.176 176.326 176.117 0.055 0.000 1.044 68 I CA -0.960 60.333 61.300 -0.012 0.000 1.064 68 I CB 2.302 40.278 38.000 -0.039 0.000 1.249 68 I HN 0.912 nan 8.210 nan 0.000 0.433 69 H N 2.053 121.158 119.070 0.058 0.000 3.334 69 H HA 0.414 4.967 4.556 -0.004 0.000 0.256 69 H C -1.005 174.318 175.328 -0.008 0.000 1.162 69 H CA -0.333 55.720 56.048 0.009 0.000 1.030 69 H CB 0.211 29.971 29.762 -0.004 0.000 2.151 69 H HN 0.873 nan 8.280 nan 0.000 0.742 70 E N 1.030 121.117 120.200 -0.189 0.000 2.416 70 E HA 0.642 4.989 4.350 -0.004 0.000 0.280 70 E C -1.827 174.689 176.600 -0.140 0.000 1.055 70 E CA -1.067 55.253 56.400 -0.133 0.000 0.825 70 E CB 2.283 31.900 29.700 -0.138 0.000 1.312 70 E HN 0.072 nan 8.360 nan 0.000 0.452 71 L N 0.306 121.473 121.223 -0.093 0.000 2.359 71 L HA 0.540 4.878 4.340 -0.004 0.000 0.256 71 L C -0.778 176.127 176.870 0.059 0.000 1.026 71 L CA -0.912 53.913 54.840 -0.025 0.000 0.828 71 L CB 2.348 44.464 42.059 0.094 0.000 1.406 71 L HN 0.790 nan 8.230 nan 0.000 0.413 72 E N 1.371 121.546 120.200 -0.040 0.000 2.299 72 E HA 0.756 5.104 4.350 -0.004 0.000 0.265 72 E C -1.316 175.083 176.600 -0.335 0.000 0.911 72 E CA -1.065 55.239 56.400 -0.161 0.000 0.789 72 E CB 2.911 32.404 29.700 -0.345 0.000 1.246 72 E HN 0.572 nan 8.360 nan 0.000 0.427 73 R N 1.337 121.515 120.500 -0.538 0.000 2.668 73 R HA 0.422 4.760 4.340 -0.004 0.000 0.272 73 R C -1.678 174.250 176.300 -0.620 0.000 1.019 73 R CA -0.856 54.848 56.100 -0.660 0.000 0.894 73 R CB 1.486 31.011 30.300 -1.293 0.000 1.228 73 R HN 0.745 nan 8.270 nan 0.000 0.460 74 H N 2.645 121.612 119.070 -0.171 0.000 2.866 74 H HA 0.279 4.833 4.556 -0.004 0.000 0.287 74 H C -2.059 173.213 175.328 -0.093 0.000 1.106 74 H CA -1.699 54.296 56.048 -0.089 0.000 1.396 74 H CB 2.116 31.877 29.762 -0.002 0.000 1.469 74 H HN 0.490 nan 8.280 nan 0.000 0.500 75 P HA -0.123 nan 4.420 nan 0.000 0.220 75 P C 0.845 178.144 177.300 -0.002 0.000 1.148 75 P CA 1.059 64.130 63.100 -0.047 0.000 0.803 75 P CB 0.498 32.160 31.700 -0.063 0.000 0.782 76 L N -2.769 118.470 121.223 0.027 0.000 2.567 76 L HA 0.350 4.687 4.340 -0.004 0.000 0.225 76 L C 1.014 177.897 176.870 0.022 0.000 1.119 76 L CA 0.011 54.863 54.840 0.021 0.000 0.871 76 L CB -0.245 41.827 42.059 0.022 0.000 1.036 76 L HN 0.001 nan 8.230 nan 0.000 0.459 77 G N -0.288 108.534 108.800 0.037 0.000 2.667 77 G HA2 0.355 4.313 3.960 -0.004 0.000 0.294 77 G HA3 0.355 4.313 3.960 -0.004 0.000 0.294 77 G C -0.485 174.432 174.900 0.028 0.000 1.467 77 G CA -0.359 44.751 45.100 0.016 0.000 0.852 77 G HN -0.068 nan 8.290 nan 0.000 0.521 78 T N -1.696 112.872 114.554 0.023 0.000 2.748 78 T HA 0.521 4.868 4.350 -0.004 0.000 0.304 78 T C 0.132 174.805 174.700 -0.044 0.000 1.041 78 T CA -0.092 62.030 62.100 0.038 0.000 1.033 78 T CB 1.599 70.499 68.868 0.052 0.000 0.995 78 T HN 0.825 nan 8.240 nan 0.000 0.536 79 Q N -0.040 119.732 119.800 -0.048 0.000 2.309 79 Q HA 0.555 4.893 4.340 -0.004 0.000 0.254 79 Q C -1.680 174.163 176.000 -0.263 0.000 0.938 79 Q CA -0.831 54.843 55.803 -0.215 0.000 0.789 79 Q CB 1.364 29.971 28.738 -0.219 0.000 1.313 79 Q HN 1.067 nan 8.270 nan 0.000 0.438 80 A N 3.644 126.231 122.820 -0.389 0.000 2.317 80 A HA 0.857 5.174 4.320 -0.004 0.000 0.327 80 A C -1.540 175.759 177.584 -0.475 0.000 1.178 80 A CA -0.351 51.501 52.037 -0.308 0.000 0.817 80 A CB 0.648 19.565 19.000 -0.139 0.000 1.189 80 A HN 0.601 nan 8.150 nan 0.000 0.489 81 F N 1.188 121.143 119.950 0.009 0.000 2.539 81 F HA 0.626 5.151 4.527 -0.003 0.000 0.318 81 F C -0.550 175.281 175.800 0.051 0.000 1.135 81 F CA -0.656 57.349 58.000 0.009 0.000 0.915 81 F CB 2.117 41.040 39.000 -0.128 0.000 1.176 81 F HN 0.291 nan 8.300 nan 0.000 0.440 82 I N 5.575 126.305 120.570 0.267 0.000 2.468 82 I HA 0.384 4.551 4.170 -0.004 0.000 0.284 82 I C -2.291 173.844 176.117 0.030 0.000 1.038 82 I CA -1.985 59.397 61.300 0.137 0.000 1.083 82 I CB 1.626 39.668 38.000 0.069 0.000 1.223 82 I HN 0.262 nan 8.210 nan 0.000 0.443 86 G N 1.330 110.090 108.800 -0.067 0.000 2.148 86 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.254 86 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.254 86 G C -0.212 174.682 174.900 -0.010 0.000 0.981 86 G CA 0.431 45.510 45.100 -0.035 0.000 0.670 86 G HN 0.321 nan 8.290 nan 0.000 0.528 87 E N -0.136 120.046 120.200 -0.031 0.000 2.360 87 E HA 0.449 4.797 4.350 -0.004 0.000 0.269 87 E C 0.902 177.593 176.600 0.152 0.000 1.022 87 E CA -0.338 56.078 56.400 0.027 0.000 0.887 87 E CB 1.298 30.962 29.700 -0.060 0.000 0.990 87 E HN 0.211 nan 8.360 nan 0.000 0.426 88 V N 4.680 124.708 119.914 0.189 0.000 2.740 88 V HA 0.198 4.316 4.120 -0.004 0.000 0.303 88 V C 0.011 176.303 176.094 0.330 0.000 1.054 88 V CA 0.402 62.816 62.300 0.190 0.000 1.106 88 V CB -0.611 31.305 31.823 0.155 0.000 0.957 88 V HN 0.625 nan 8.190 nan 0.000 0.486 89 F N 2.740 122.658 119.950 -0.053 0.000 2.754 89 F HA 0.919 5.443 4.527 -0.005 0.000 0.320 89 F C -1.090 174.570 175.800 -0.234 0.000 1.156 89 F CA -1.173 56.791 58.000 -0.060 0.000 0.950 89 F CB 1.850 40.944 39.000 0.157 0.000 1.388 89 F HN 0.181 nan 8.300 nan 0.000 0.485 90 V N 1.864 121.605 119.914 -0.288 0.000 2.789 90 V HA 0.740 4.858 4.120 -0.004 0.000 0.311 90 V C -0.831 175.146 176.094 -0.195 0.000 1.073 90 V CA -0.595 61.529 62.300 -0.293 0.000 0.921 90 V CB 1.836 33.623 31.823 -0.059 0.000 1.009 90 V HN 0.977 nan 8.190 nan 0.000 0.426 91 V N 2.304 122.185 119.914 -0.054 0.000 2.876 91 V HA 0.925 5.043 4.120 -0.004 0.000 0.312 91 V C -0.976 175.258 176.094 0.234 0.000 1.085 91 V CA -0.724 61.684 62.300 0.180 0.000 0.945 91 V CB 2.006 33.961 31.823 0.221 0.000 1.017 91 V HN 0.534 nan 8.190 nan 0.000 0.428 92 V N 4.024 124.130 119.914 0.320 0.000 2.656 92 V HA 0.868 4.985 4.120 -0.004 0.000 0.307 92 V C -0.164 176.098 176.094 0.280 0.000 1.051 92 V CA -0.185 62.241 62.300 0.211 0.000 0.893 92 V CB 1.693 33.623 31.823 0.178 0.000 0.999 92 V HN 1.316 nan 8.190 nan 0.000 0.426 93 V N 0.936 120.932 119.914 0.136 0.000 3.049 93 V HA 1.101 5.218 4.120 -0.004 0.000 0.309 93 V C -0.440 175.696 176.094 0.069 0.000 1.148 93 V CA -0.764 61.613 62.300 0.128 0.000 0.990 93 V CB 1.751 33.550 31.823 -0.039 0.000 1.039 93 V HN 1.481 nan 8.190 nan 0.000 0.430 94 A N 2.648 125.655 122.820 0.313 0.000 2.574 94 A HA 0.879 5.197 4.320 -0.004 0.000 0.297 94 A C -1.061 176.877 177.584 0.589 0.000 1.062 94 A CA -0.778 51.498 52.037 0.399 0.000 0.686 94 A CB 1.542 20.674 19.000 0.220 0.000 1.285 94 A HN 1.046 nan 8.150 nan 0.000 0.403 95 L N 0.895 122.420 121.223 0.503 0.000 2.657 95 L HA 0.865 5.202 4.340 -0.004 0.000 0.240 95 L C 0.902 178.034 176.870 0.437 0.000 1.151 95 L CA -0.167 54.917 54.840 0.406 0.000 0.831 95 L CB 0.936 43.105 42.059 0.183 0.000 1.539 95 L HN 1.485 nan 8.230 nan 0.000 0.511 96 G N -0.074 108.941 108.800 0.359 0.000 3.101 96 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.672 96 G HA3 -0.069 3.888 3.960 -0.004 0.000 0.672 96 G C -0.652 174.524 174.900 0.460 0.000 1.331 96 G CA -0.627 44.677 45.100 0.341 0.000 0.925 96 G HN 0.531 nan 8.290 nan 0.000 0.596 97 D N 1.586 122.143 120.400 0.260 0.000 2.083 97 D HA -0.024 4.614 4.640 -0.004 0.000 0.199 97 D C 1.959 178.422 176.300 0.272 0.000 0.980 97 D CA 1.859 55.983 54.000 0.207 0.000 0.851 97 D CB -0.009 40.861 40.800 0.117 0.000 0.997 97 D HN 0.600 nan 8.370 nan 0.000 0.449 98 D N -0.336 120.194 120.400 0.217 0.000 2.213 98 D HA 0.082 4.719 4.640 -0.004 0.000 0.205 98 D C 0.308 176.777 176.300 0.283 0.000 0.961 98 D CA 0.878 55.006 54.000 0.213 0.000 0.853 98 D CB 0.430 41.295 40.800 0.109 0.000 0.967 98 D HN 0.062 nan 8.370 nan 0.000 0.496 99 K N -0.601 119.904 120.400 0.175 0.000 2.536 99 K HA 0.363 4.681 4.320 -0.004 0.000 0.269 99 K C -2.876 173.434 176.600 -0.484 0.000 0.965 99 K CA -2.202 53.969 56.287 -0.193 0.000 0.860 99 K CB 2.493 34.898 32.500 -0.158 0.000 1.423 99 K HN -0.303 nan 8.250 nan 0.000 0.438 100 P HA -0.088 nan 4.420 nan 0.000 0.260 100 P C -1.008 176.089 177.300 -0.338 0.000 1.185 100 P CA 0.186 62.700 63.100 -0.976 0.000 0.763 100 P CB 0.294 31.471 31.700 -0.873 0.000 0.776 101 D N 4.437 124.761 120.400 -0.127 0.000 2.402 101 D HA 0.006 4.644 4.640 -0.004 0.000 0.235 101 D C 1.081 177.371 176.300 -0.017 0.000 1.226 101 D CA -0.120 53.864 54.000 -0.027 0.000 0.918 101 D CB 0.248 41.079 40.800 0.053 0.000 1.043 101 D HN 0.067 nan 8.370 nan 0.000 0.506 102 L N 2.985 124.179 121.223 -0.048 0.000 2.349 102 L HA -0.155 4.183 4.340 -0.004 0.000 0.220 102 L C 2.230 179.098 176.870 -0.005 0.000 1.130 102 L CA 1.057 55.874 54.840 -0.037 0.000 0.791 102 L CB -1.771 40.257 42.059 -0.051 0.000 0.918 102 L HN 0.442 nan 8.230 nan 0.000 0.444 103 S N -1.525 114.182 115.700 0.012 0.000 2.522 103 S HA -0.078 4.390 4.470 -0.004 0.000 0.227 103 S C 1.634 176.271 174.600 0.061 0.000 0.986 103 S CA 0.874 59.090 58.200 0.027 0.000 0.929 103 S CB -0.500 62.714 63.200 0.024 0.000 0.769 103 S HN 0.575 nan 8.310 nan 0.000 0.529 104 T N -1.089 113.522 114.554 0.095 0.000 3.054 104 T HA 0.371 4.719 4.350 -0.004 0.000 0.255 104 T C 0.256 175.085 174.700 0.214 0.000 1.035 104 T CA -0.537 61.678 62.100 0.192 0.000 0.941 104 T CB -0.369 68.642 68.868 0.238 0.000 1.026 104 T HN 0.259 nan 8.240 nan 0.000 0.533 105 L N 2.874 124.150 121.223 0.089 0.000 2.477 105 L HA 0.451 4.789 4.340 -0.004 0.000 0.272 105 L C -0.051 176.780 176.870 -0.066 0.000 1.157 105 L CA 0.270 55.119 54.840 0.015 0.000 0.889 105 L CB -0.140 41.910 42.059 -0.016 0.000 1.158 105 L HN 0.199 nan 8.230 nan 0.000 0.473 106 R N 3.667 124.064 120.500 -0.172 0.000 2.774 106 R HA 0.898 5.236 4.340 -0.004 0.000 0.272 106 R C -1.468 174.538 176.300 -0.490 0.000 1.000 106 R CA -0.831 55.046 56.100 -0.373 0.000 0.906 106 R CB 1.894 31.923 30.300 -0.451 0.000 1.227 106 R HN 0.702 nan 8.270 nan 0.000 0.468 107 A N 1.832 124.221 122.820 -0.718 0.000 2.414 107 A HA 0.846 5.164 4.320 -0.004 0.000 0.306 107 A C -1.461 175.638 177.584 -0.808 0.000 1.054 107 A CA -0.522 51.178 52.037 -0.561 0.000 0.724 107 A CB 0.899 19.692 19.000 -0.345 0.000 1.267 107 A HN 0.524 nan 8.150 nan 0.000 0.418 108 F N 0.679 120.554 119.950 -0.125 0.000 2.588 108 F HA 0.643 5.167 4.527 -0.004 0.000 0.310 108 F C -0.224 175.423 175.800 -0.255 0.000 1.082 108 F CA -0.583 57.311 58.000 -0.177 0.000 0.929 108 F CB 2.189 41.078 39.000 -0.185 0.000 1.254 108 F HN 0.545 nan 8.300 nan 0.000 0.455 109 I N 1.817 122.342 120.570 -0.075 0.000 2.474 109 I HA 0.482 4.649 4.170 -0.004 0.000 0.294 109 I C -0.000 175.950 176.117 -0.278 0.000 1.005 109 I CA -0.257 60.893 61.300 -0.250 0.000 1.113 109 I CB 1.781 39.642 38.000 -0.232 0.000 1.289 109 I HN 0.817 nan 8.210 nan 0.000 0.436 110 T N 2.223 116.528 114.554 -0.415 0.000 2.810 110 T HA 0.248 4.595 4.350 -0.004 0.000 0.277 110 T C 0.581 175.160 174.700 -0.202 0.000 0.973 110 T CA -0.507 61.376 62.100 -0.362 0.000 0.949 110 T CB 0.842 69.404 68.868 -0.510 0.000 1.075 110 T HN 0.706 nan 8.240 nan 0.000 0.537 111 N N -1.148 117.466 118.700 -0.144 0.000 2.230 111 N HA 0.271 5.009 4.740 -0.004 0.000 0.202 111 N C 1.358 176.843 175.510 -0.042 0.000 1.119 111 N CA 0.245 53.247 53.050 -0.080 0.000 0.851 111 N CB -0.079 38.364 38.487 -0.075 0.000 0.990 111 N HN 1.250 nan 8.380 nan 0.000 0.497 112 G N 0.170 108.956 108.800 -0.023 0.000 2.199 112 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.254 112 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.254 112 G C 0.364 175.264 174.900 0.001 0.000 0.982 112 G CA 0.316 45.428 45.100 0.019 0.000 0.632 112 G HN 0.402 nan 8.290 nan 0.000 0.529 113 E N 0.311 120.493 120.200 -0.030 0.000 2.558 113 E HA 0.186 4.533 4.350 -0.004 0.000 0.205 113 E C 0.631 177.197 176.600 -0.057 0.000 1.006 113 E CA 0.234 56.603 56.400 -0.051 0.000 0.961 113 E CB 0.565 30.218 29.700 -0.078 0.000 1.044 113 E HN 0.741 nan 8.360 nan 0.000 0.465 114 Q N -0.226 119.560 119.800 -0.023 0.000 2.375 114 Q HA 0.630 4.968 4.340 -0.004 0.000 0.271 114 Q C -0.082 175.977 176.000 0.099 0.000 1.074 114 Q CA -0.708 55.069 55.803 -0.042 0.000 0.808 114 Q CB 2.439 31.087 28.738 -0.151 0.000 1.327 114 Q HN 0.095 nan 8.270 nan 0.000 0.441 115 G N 0.171 109.010 108.800 0.065 0.000 2.667 115 G HA2 0.750 4.707 3.960 -0.004 0.000 0.310 115 G HA3 0.750 4.707 3.960 -0.004 0.000 0.310 115 G C -0.916 173.993 174.900 0.016 0.000 1.259 115 G CA -0.618 44.587 45.100 0.175 0.000 1.019 115 G HN 0.510 nan 8.290 nan 0.000 0.496 116 V N -2.042 117.889 119.914 0.028 0.000 3.007 116 V HA 0.704 4.821 4.120 -0.004 0.000 0.311 116 V C -0.854 175.134 176.094 -0.177 0.000 1.120 116 V CA -1.252 60.909 62.300 -0.232 0.000 0.980 116 V CB 2.018 33.499 31.823 -0.570 0.000 1.033 116 V HN 0.780 nan 8.190 nan 0.000 0.429 117 N N 1.998 120.606 118.700 -0.154 0.000 2.491 117 N HA 0.430 5.168 4.740 -0.004 0.000 0.274 117 N C -1.668 173.766 175.510 -0.126 0.000 1.023 117 N CA -0.428 52.550 53.050 -0.119 0.000 0.902 117 N CB 1.423 39.891 38.487 -0.032 0.000 1.267 117 N HN 0.808 nan 8.380 nan 0.000 0.503 118 Y N 2.209 122.509 120.300 0.001 0.000 2.402 118 Y HA 0.125 4.672 4.550 -0.004 0.000 0.333 118 Y C 1.149 177.035 175.900 -0.024 0.000 1.076 118 Y CA -0.213 57.844 58.100 -0.072 0.000 1.299 118 Y CB 0.337 38.645 38.460 -0.252 0.000 1.197 118 Y HN 0.415 nan 8.280 nan 0.000 0.517 119 H N 2.013 121.151 119.070 0.113 0.000 2.895 119 H HA 0.100 4.653 4.556 -0.004 0.000 0.371 119 H C 0.229 175.595 175.328 0.064 0.000 1.219 119 H CA -0.637 55.445 56.048 0.056 0.000 1.431 119 H CB 0.537 30.305 29.762 0.010 0.000 1.414 119 H HN 0.502 nan 8.280 nan 0.000 0.617 120 R N 1.555 122.153 120.500 0.164 0.000 2.585 120 R HA -0.159 4.179 4.340 -0.004 0.000 0.275 120 R C 0.789 177.114 176.300 0.042 0.000 1.018 120 R CA 0.595 56.743 56.100 0.079 0.000 1.072 120 R CB 0.030 30.345 30.300 0.025 0.000 0.953 120 R HN 0.848 nan 8.270 nan 0.000 0.419 121 N N -0.085 118.605 118.700 -0.016 0.000 2.984 121 N HA -0.181 4.557 4.740 -0.004 0.000 0.227 121 N C -0.876 174.469 175.510 -0.275 0.000 0.903 121 N CA 0.365 53.313 53.050 -0.169 0.000 0.995 121 N CB -0.206 38.210 38.487 -0.119 0.000 1.065 121 N HN 0.178 nan 8.380 nan 0.000 0.585 122 V N 1.633 121.509 119.914 -0.063 0.000 2.530 122 V HA 0.165 4.283 4.120 -0.004 0.000 0.282 122 V C 0.349 176.473 176.094 0.051 0.000 1.048 122 V CA -0.143 62.184 62.300 0.045 0.000 0.997 122 V CB 0.212 32.170 31.823 0.224 0.000 0.987 122 V HN 0.125 nan 8.190 nan 0.000 0.477 123 W N 5.699 127.121 121.300 0.203 0.000 2.216 123 W HA 0.445 5.102 4.660 -0.004 0.000 0.326 123 W C 0.630 177.265 176.519 0.192 0.000 1.319 123 W CA 0.078 57.497 57.345 0.123 0.000 1.213 123 W CB 0.162 29.665 29.460 0.071 0.000 1.171 123 W HN 0.759 nan 8.180 nan 0.000 0.557 124 H N -0.539 118.617 119.070 0.143 0.000 2.990 124 H HA 0.274 4.828 4.556 -0.004 0.000 0.336 124 H C -1.277 174.098 175.328 0.078 0.000 1.306 124 H CA -0.990 55.084 56.048 0.042 0.000 1.118 124 H CB 0.886 30.417 29.762 -0.385 0.000 1.856 124 H HN 0.471 nan 8.280 nan 0.000 0.538 125 H N 1.112 120.263 119.070 0.135 0.000 2.562 125 H HA 0.235 4.789 4.556 -0.004 0.000 0.352 125 H C -2.326 173.049 175.328 0.079 0.000 1.125 125 H CA -1.171 54.933 56.048 0.093 0.000 1.379 125 H CB 1.137 31.027 29.762 0.212 0.000 1.464 125 H HN 0.315 nan 8.280 nan 0.000 0.563 126 P HA -0.153 nan 4.420 nan 0.000 0.264 126 P C -0.331 177.118 177.300 0.248 0.000 1.179 126 P CA -0.025 63.062 63.100 -0.022 0.000 0.763 126 P CB 0.362 31.974 31.700 -0.146 0.000 0.806 127 L N 5.325 126.586 121.223 0.062 0.000 2.559 127 L HA 0.198 4.535 4.340 -0.004 0.000 0.274 127 L C -0.369 176.565 176.870 0.106 0.000 1.205 127 L CA 0.746 55.495 54.840 -0.152 0.000 0.907 127 L CB -1.153 40.606 42.059 -0.500 0.000 1.153 127 L HN 0.266 nan 8.230 nan 0.000 0.490 128 F N 3.332 123.252 119.950 -0.050 0.000 2.613 128 F HA 0.896 5.420 4.527 -0.005 0.000 0.310 128 F C -0.314 175.580 175.800 0.156 0.000 1.085 128 F CA -0.934 57.109 58.000 0.071 0.000 0.945 128 F CB 0.732 39.812 39.000 0.133 0.000 1.298 128 F HN 0.613 nan 8.300 nan 0.000 0.455 129 A N 2.249 125.258 122.820 0.315 0.000 2.257 129 A HA 0.473 4.790 4.320 -0.004 0.000 0.289 129 A C -1.560 176.296 177.584 0.453 0.000 1.095 129 A CA -0.590 51.656 52.037 0.349 0.000 0.836 129 A CB 0.776 19.947 19.000 0.284 0.000 1.111 129 A HN 1.003 nan 8.150 nan 0.000 0.497 130 W N 1.091 122.492 121.300 0.169 0.000 2.411 130 W HA 0.390 5.049 4.660 -0.002 0.000 0.317 130 W C -0.172 176.388 176.519 0.070 0.000 1.030 130 W CA -0.212 57.216 57.345 0.139 0.000 1.239 130 W CB 1.085 30.613 29.460 0.114 0.000 1.304 130 W HN 1.080 nan 8.180 nan 0.000 0.437 131 Q N 0.881 120.451 119.800 -0.383 0.000 2.858 131 Q HA -0.335 4.003 4.340 -0.004 0.000 0.191 131 Q C 0.360 176.266 176.000 -0.156 0.000 2.796 131 Q CA 2.508 58.075 55.803 -0.392 0.000 0.359 131 Q CB -1.208 27.224 28.738 -0.509 0.000 0.330 131 Q HN 0.679 nan 8.270 nan 0.000 0.511 132 R N 0.485 120.947 120.500 -0.063 0.000 2.795 132 R HA 0.675 5.012 4.340 -0.004 0.000 0.275 132 R C -0.536 175.764 176.300 0.001 0.000 0.981 132 R CA 0.058 56.136 56.100 -0.036 0.000 0.917 132 R CB 1.137 31.411 30.300 -0.043 0.000 1.202 132 R HN 0.111 nan 8.270 nan 0.000 0.469 133 V N 2.067 121.980 119.914 -0.002 0.000 2.617 133 V HA 0.299 4.416 4.120 -0.004 0.000 0.304 133 V C 0.276 176.347 176.094 -0.039 0.000 1.040 133 V CA 0.603 62.908 62.300 0.008 0.000 1.149 133 V CB 1.131 32.956 31.823 0.004 0.000 0.914 133 V HN 0.909 nan 8.190 nan 0.000 0.487 134 T N 3.902 118.419 114.554 -0.061 0.000 2.928 134 T HA 0.313 4.661 4.350 -0.004 0.000 0.296 134 T C -0.901 173.616 174.700 -0.305 0.000 1.000 134 T CA -0.629 61.312 62.100 -0.264 0.000 0.989 134 T CB 1.287 69.890 68.868 -0.442 0.000 1.005 134 T HN 0.649 nan 8.240 nan 0.000 0.442 135 D N 1.958 122.165 120.400 -0.322 0.000 2.249 135 D HA 0.437 5.075 4.640 -0.004 0.000 0.246 135 D C -0.797 175.284 176.300 -0.364 0.000 1.114 135 D CA -0.059 53.820 54.000 -0.202 0.000 0.854 135 D CB 0.589 41.326 40.800 -0.106 0.000 1.132 135 D HN 0.319 nan 8.370 nan 0.000 0.461 136 F N 1.942 121.854 119.950 -0.063 0.000 2.403 136 F HA 0.233 4.758 4.527 -0.004 0.000 0.355 136 F C 0.133 175.957 175.800 0.039 0.000 1.119 136 F CA -1.186 56.779 58.000 -0.059 0.000 1.007 136 F CB 1.149 40.096 39.000 -0.088 0.000 1.194 136 F HN 0.112 nan 8.300 nan 0.000 0.443 137 L N 3.988 125.307 121.223 0.160 0.000 2.462 137 L HA 0.322 4.660 4.340 -0.004 0.000 0.272 137 L C -0.045 176.916 176.870 0.152 0.000 1.166 137 L CA 0.902 55.810 54.840 0.114 0.000 0.880 137 L CB 0.201 42.291 42.059 0.051 0.000 1.142 137 L HN 0.577 nan 8.230 nan 0.000 0.473 138 T N 6.402 121.015 114.554 0.098 0.000 2.841 138 T HA 0.672 5.020 4.350 -0.004 0.000 0.283 138 T C -0.640 174.018 174.700 -0.070 0.000 1.000 138 T CA -0.152 61.945 62.100 -0.006 0.000 0.977 138 T CB 1.125 70.032 68.868 0.066 0.000 0.979 138 T HN 0.374 nan 8.240 nan 0.000 0.446 139 I N 4.393 124.870 120.570 -0.156 0.000 2.476 139 I HA 0.489 4.657 4.170 -0.004 0.000 0.281 139 I C -0.661 175.360 176.117 -0.160 0.000 1.040 139 I CA -0.436 60.797 61.300 -0.112 0.000 1.094 139 I CB 1.478 39.434 38.000 -0.072 0.000 1.219 139 I HN 0.706 nan 8.210 nan 0.000 0.450 140 D N 3.430 123.753 120.400 -0.129 0.000 2.779 140 D HA 0.284 4.922 4.640 -0.004 0.000 0.331 140 D C 0.312 176.560 176.300 -0.087 0.000 1.331 140 D CA -0.846 53.068 54.000 -0.144 0.000 0.866 140 D CB 0.912 41.568 40.800 -0.240 0.000 1.409 140 D HN 0.150 nan 8.370 nan 0.000 0.486 141 R N -0.234 120.217 120.500 -0.082 0.000 2.235 141 R HA 0.355 4.693 4.340 -0.004 0.000 0.213 141 R C 1.131 177.418 176.300 -0.023 0.000 1.059 141 R CA 0.895 56.972 56.100 -0.039 0.000 0.997 141 R CB -0.684 29.602 30.300 -0.023 0.000 0.884 141 R HN 0.683 nan 8.270 nan 0.000 0.462 142 G N -0.038 108.742 108.800 -0.032 0.000 2.806 142 G HA2 -0.062 3.895 3.960 -0.004 0.000 0.236 142 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.236 142 G C 0.221 175.134 174.900 0.022 0.000 1.387 142 G CA -0.424 44.676 45.100 -0.001 0.000 0.884 142 G HN 0.670 nan 8.290 nan 0.000 0.560 143 G N -2.220 106.601 108.800 0.034 0.000 2.877 143 G HA2 0.194 4.151 3.960 -0.004 0.000 0.279 143 G HA3 0.194 4.151 3.960 -0.004 0.000 0.279 143 G C 0.761 175.699 174.900 0.063 0.000 1.431 143 G CA 0.575 45.700 45.100 0.043 0.000 0.883 143 G HN 2.054 nan 8.290 nan 0.000 0.547 144 S N 0.101 115.836 115.700 0.058 0.000 2.593 144 S HA 0.190 4.657 4.470 -0.004 0.000 0.236 144 S C 0.554 175.187 174.600 0.054 0.000 0.991 144 S CA 0.573 58.812 58.200 0.064 0.000 0.963 144 S CB -0.020 63.209 63.200 0.048 0.000 0.865 144 S HN 0.866 nan 8.310 nan 0.000 0.488 145 D N 2.237 122.669 120.400 0.054 0.000 2.382 145 D HA 0.132 4.769 4.640 -0.004 0.000 0.245 145 D C 0.512 176.840 176.300 0.047 0.000 1.120 145 D CA 0.887 54.912 54.000 0.041 0.000 0.890 145 D CB 0.179 41.001 40.800 0.035 0.000 1.201 145 D HN 0.358 nan 8.370 nan 0.000 0.433 146 N N 1.647 120.361 118.700 0.023 0.000 2.707 146 N HA -0.198 4.539 4.740 -0.004 0.000 0.253 146 N C -0.005 175.496 175.510 -0.015 0.000 0.998 146 N CA 0.980 54.035 53.050 0.008 0.000 0.751 146 N CB -2.327 36.170 38.487 0.016 0.000 0.920 146 N HN 0.664 nan 8.380 nan 0.000 0.539 147 C N 1.540 120.810 119.300 -0.051 0.000 2.281 147 C HA 0.593 5.051 4.460 -0.004 0.000 0.323 147 C C -0.927 173.976 174.990 -0.144 0.000 1.270 147 C CA -1.068 57.836 59.018 -0.190 0.000 1.559 147 C CB -0.003 27.630 27.740 -0.178 0.000 2.239 147 C HN 0.635 nan 8.230 nan 0.000 0.488 148 D N 4.706 125.003 120.400 -0.171 0.000 2.225 148 D HA 0.408 5.045 4.640 -0.004 0.000 0.248 148 D C -0.332 175.987 176.300 0.032 0.000 1.096 148 D CA 0.088 54.065 54.000 -0.038 0.000 0.863 148 D CB 1.886 42.684 40.800 -0.003 0.000 1.156 148 D HN 0.384 nan 8.370 nan 0.000 0.450 149 V N 2.906 122.863 119.914 0.071 0.000 2.459 149 V HA 0.312 4.430 4.120 -0.004 0.000 0.295 149 V C 0.111 176.262 176.094 0.094 0.000 1.029 149 V CA -0.638 61.708 62.300 0.077 0.000 0.874 149 V CB 1.895 33.716 31.823 -0.005 0.000 0.985 149 V HN 0.371 nan 8.190 nan 0.000 0.438 150 E N 2.095 122.328 120.200 0.055 0.000 2.256 150 E HA 0.395 4.742 4.350 -0.004 0.000 0.268 150 E C -0.744 175.784 176.600 -0.121 0.000 0.877 150 E CA -0.497 55.849 56.400 -0.089 0.000 0.757 150 E CB 2.381 31.901 29.700 -0.301 0.000 1.183 150 E HN 0.547 nan 8.360 nan 0.000 0.418 151 S N 1.936 117.594 115.700 -0.070 0.000 2.568 151 S HA 0.258 4.726 4.470 -0.004 0.000 0.282 151 S C 0.430 174.983 174.600 -0.078 0.000 1.338 151 S CA -0.127 58.057 58.200 -0.028 0.000 1.045 151 S CB 0.064 63.270 63.200 0.009 0.000 0.873 151 S HN 0.425 nan 8.310 nan 0.000 0.516 152 I N 0.332 120.881 120.570 -0.033 0.000 2.892 152 I HA 0.635 4.803 4.170 -0.004 0.000 0.306 152 I C -2.888 173.228 176.117 -0.001 0.000 1.078 152 I CA -3.234 58.036 61.300 -0.051 0.000 1.032 152 I CB 1.517 39.475 38.000 -0.069 0.000 1.229 152 I HN 0.297 nan 8.210 nan 0.000 0.435 153 P HA -0.030 nan 4.420 nan 0.000 0.261 153 P C -0.707 176.603 177.300 0.016 0.000 1.173 153 P CA 0.268 63.364 63.100 -0.007 0.000 0.760 153 P CB 0.334 32.021 31.700 -0.022 0.000 0.783 154 E N 3.597 123.815 120.200 0.030 0.000 2.415 154 E HA -0.003 4.345 4.350 -0.004 0.000 0.263 154 E C -0.259 176.353 176.600 0.020 0.000 0.995 154 E CA 0.070 56.500 56.400 0.051 0.000 0.915 154 E CB 0.252 29.974 29.700 0.036 0.000 0.951 154 E HN 0.361 nan 8.360 nan 0.000 0.449 155 Q N 2.968 122.779 119.800 0.017 0.000 2.482 155 Q HA 0.360 4.698 4.340 -0.004 0.000 0.286 155 Q C -1.240 174.749 176.000 -0.019 0.000 1.007 155 Q CA -0.997 54.799 55.803 -0.011 0.000 0.801 155 Q CB 1.343 30.063 28.738 -0.030 0.000 1.455 155 Q HN 0.484 nan 8.270 nan 0.000 0.398 156 E N 2.047 122.231 120.200 -0.028 0.000 2.151 156 E HA 0.385 4.733 4.350 -0.004 0.000 0.275 156 E C -0.839 175.724 176.600 -0.061 0.000 0.936 156 E CA -0.638 55.749 56.400 -0.022 0.000 0.777 156 E CB 1.170 30.870 29.700 -0.000 0.000 1.108 156 E HN 0.522 nan 8.360 nan 0.000 0.401 157 L N 3.731 124.912 121.223 -0.069 0.000 2.416 157 L HA 0.197 4.535 4.340 -0.004 0.000 0.272 157 L C 0.042 176.771 176.870 -0.235 0.000 1.161 157 L CA -0.489 54.222 54.840 -0.215 0.000 0.845 157 L CB 0.788 42.715 42.059 -0.220 0.000 1.119 157 L HN 0.601 nan 8.230 nan 0.000 0.464 158 C N 4.203 123.261 119.300 -0.405 0.000 2.364 158 C HA 0.484 4.941 4.460 -0.004 0.000 0.324 158 C C 0.205 174.967 174.990 -0.380 0.000 1.234 158 C CA -0.649 58.237 59.018 -0.220 0.000 1.417 158 C CB 0.081 27.753 27.740 -0.114 0.000 2.101 158 C HN 0.711 nan 8.230 nan 0.000 0.466 159 F N 4.831 124.798 119.950 0.028 0.000 2.916 159 F HA 0.435 4.960 4.527 -0.002 0.000 0.294 159 F C 1.390 177.203 175.800 0.023 0.000 1.189 159 F CA 0.146 58.160 58.000 0.024 0.000 1.369 159 F CB -0.471 38.581 39.000 0.087 0.000 0.961 159 F HN 0.817 nan 8.300 nan 0.000 0.508 160 A N 0.000 122.874 122.820 0.090 0.000 2.254 160 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 160 A CA 0.000 52.078 52.037 0.068 0.000 0.836 160 A CB 0.000 19.014 19.000 0.024 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486