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 2o8q_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLQTTIQHEP KDGSGFDRXX XEFFEYRDTG VNEATGGXFG AHVIRAIPXX DATA SEQUENCE EAKPTWHTHT VGFQLFYVLR GWVEFEYEDI GAVXLEAGGS AFQPPGVRHR DATA SEQUENCE ELRHSDDLEV LEIVSPAGFA TSVVDL 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 0.000 176.625 176.600 0.042 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.511 32.500 0.019 0.000 1.064 3 L N 2.378 123.642 121.223 0.068 0.000 2.473 3 L HA 0.178 4.519 4.340 0.001 0.000 0.268 3 L C 0.270 177.195 176.870 0.091 0.000 1.215 3 L CA -0.138 54.767 54.840 0.110 0.000 0.823 3 L CB 0.242 42.433 42.059 0.221 0.000 1.099 3 L HN 0.437 nan 8.230 nan 0.000 0.483 4 Q N 0.385 120.248 119.800 0.105 0.000 2.293 4 Q HA 0.293 4.633 4.340 0.001 0.000 0.261 4 Q C -0.683 175.355 176.000 0.063 0.000 0.960 4 Q CA -0.727 55.109 55.803 0.055 0.000 0.882 4 Q CB 1.685 30.444 28.738 0.036 0.000 1.275 4 Q HN 0.526 nan 8.270 nan 0.000 0.445 5 T N 2.486 116.995 114.554 -0.074 0.000 2.905 5 T HA 0.037 4.388 4.350 0.001 0.000 0.299 5 T C -0.143 174.496 174.700 -0.103 0.000 1.024 5 T CA 0.593 62.552 62.100 -0.234 0.000 1.151 5 T CB 0.075 68.601 68.868 -0.570 0.000 0.987 5 T HN 0.434 nan 8.240 nan 0.000 0.535 6 T N 5.093 119.642 114.554 -0.009 0.000 2.890 6 T HA 0.480 4.830 4.350 0.001 0.000 0.295 6 T C -0.431 174.264 174.700 -0.009 0.000 0.993 6 T CA -0.681 61.439 62.100 0.033 0.000 0.979 6 T CB 0.593 69.522 68.868 0.102 0.000 0.967 6 T HN 0.298 nan 8.240 nan 0.000 0.441 7 I N 3.269 123.805 120.570 -0.058 0.000 2.493 7 I HA 0.532 4.702 4.170 0.001 0.000 0.298 7 I C -0.058 175.954 176.117 -0.176 0.000 0.998 7 I CA -0.944 60.284 61.300 -0.121 0.000 1.137 7 I CB 1.845 39.767 38.000 -0.129 0.000 1.310 7 I HN 0.459 nan 8.210 nan 0.000 0.445 8 Q N 4.360 124.010 119.800 -0.251 0.000 2.389 8 Q HA 0.482 4.823 4.340 0.001 0.000 0.277 8 Q C -1.098 174.678 176.000 -0.373 0.000 1.082 8 Q CA -0.637 55.025 55.803 -0.234 0.000 0.810 8 Q CB 3.009 31.697 28.738 -0.083 0.000 1.374 8 Q HN 0.532 nan 8.270 nan 0.000 0.422 9 H N 0.313 119.383 119.070 0.000 0.000 2.622 9 H HA 0.255 4.811 4.556 0.001 0.000 0.363 9 H C -0.707 174.621 175.328 0.000 0.000 1.151 9 H CA -0.522 55.523 56.048 -0.006 0.000 1.184 9 H CB 2.038 31.802 29.762 0.003 0.000 1.643 9 H HN 0.583 nan 8.280 nan 0.000 0.531 10 E N 3.605 123.883 120.200 0.130 0.000 2.180 10 E HA 0.197 4.548 4.350 0.001 0.000 0.283 10 E C -2.279 174.388 176.600 0.113 0.000 1.061 10 E CA -1.704 54.762 56.400 0.111 0.000 0.861 10 E CB 0.443 30.219 29.700 0.126 0.000 1.056 10 E HN 0.263 nan 8.360 nan 0.000 0.407 11 P HA -0.042 nan 4.420 nan 0.000 0.264 11 P C 0.001 177.356 177.300 0.092 0.000 1.193 11 P CA -0.133 63.019 63.100 0.087 0.000 0.763 11 P CB 0.781 32.531 31.700 0.084 0.000 0.810 12 K N 0.973 121.412 120.400 0.064 0.000 2.362 12 K HA -0.088 4.232 4.320 0.001 0.000 0.200 12 K C 0.999 177.634 176.600 0.059 0.000 1.046 12 K CA 1.632 57.954 56.287 0.058 0.000 0.952 12 K CB -0.935 31.585 32.500 0.034 0.000 0.753 12 K HN 0.736 nan 8.250 nan 0.000 0.466 13 D N -1.461 118.975 120.400 0.061 0.000 2.339 13 D HA 0.124 4.765 4.640 0.001 0.000 0.217 13 D C 1.165 177.506 176.300 0.069 0.000 1.050 13 D CA 0.713 54.746 54.000 0.055 0.000 0.856 13 D CB 0.057 40.884 40.800 0.045 0.000 0.922 13 D HN 0.296 nan 8.370 nan 0.000 0.518 14 G N 0.108 108.969 108.800 0.103 0.000 2.175 14 G HA2 -0.292 3.668 3.960 0.001 0.000 0.244 14 G HA3 -0.292 3.668 3.960 0.001 0.000 0.244 14 G C 0.535 175.552 174.900 0.194 0.000 0.982 14 G CA 0.467 45.642 45.100 0.125 0.000 0.641 14 G HN 0.791 nan 8.290 nan 0.000 0.527 15 S N -0.848 114.955 115.700 0.172 0.000 2.640 15 S HA 0.621 5.091 4.470 0.001 0.000 0.262 15 S C 1.722 176.453 174.600 0.219 0.000 1.232 15 S CA 0.999 59.307 58.200 0.180 0.000 0.988 15 S CB 1.434 64.695 63.200 0.102 0.000 1.034 15 S HN 2.255 nan 8.310 nan 0.000 0.569 16 G N -1.340 107.536 108.800 0.126 0.000 2.175 16 G HA2 -0.191 3.770 3.960 0.001 0.000 0.244 16 G HA3 -0.191 3.770 3.960 0.001 0.000 0.244 16 G C -0.208 174.616 174.900 -0.127 0.000 0.982 16 G CA 0.026 45.121 45.100 -0.008 0.000 0.641 16 G HN 0.585 nan 8.290 nan 0.000 0.527 17 F N 1.887 121.854 119.950 0.029 0.000 2.421 17 F HA 0.634 5.161 4.527 0.000 0.000 0.337 17 F C 0.151 175.961 175.800 0.017 0.000 1.105 17 F CA -0.661 57.354 58.000 0.024 0.000 1.049 17 F CB 1.517 40.532 39.000 0.024 0.000 1.139 17 F HN -0.080 nan 8.300 nan 0.000 0.479 18 D N 1.245 121.736 120.400 0.152 0.000 2.527 18 D HA 0.780 5.421 4.640 0.001 0.000 0.233 18 D C -0.066 176.289 176.300 0.091 0.000 1.063 18 D CA -0.462 53.594 54.000 0.094 0.000 0.880 18 D CB 1.834 42.658 40.800 0.040 0.000 1.457 18 D HN 0.663 nan 8.370 nan 0.000 0.475 24 F N -0.057 119.871 119.950 -0.037 0.000 2.678 24 F HA 0.462 4.990 4.527 0.001 0.000 0.291 24 F C 0.252 175.623 175.800 -0.715 0.000 1.123 24 F CA 0.411 58.225 58.000 -0.309 0.000 1.395 24 F CB 0.582 39.444 39.000 -0.230 0.000 1.121 24 F HN -0.108 nan 8.300 nan 0.000 0.592 25 F N -0.311 119.721 119.950 0.137 0.000 2.626 25 F HA 0.423 4.950 4.527 0.001 0.000 0.311 25 F C -0.318 175.472 175.800 -0.016 0.000 1.088 25 F CA -1.533 56.454 58.000 -0.022 0.000 0.949 25 F CB 1.549 40.465 39.000 -0.141 0.000 1.322 25 F HN -0.206 nan 8.300 nan 0.000 0.461 26 E N 0.366 120.575 120.200 0.014 0.000 2.336 26 E HA 0.650 5.000 4.350 0.001 0.000 0.267 26 E C -2.186 174.322 176.600 -0.154 0.000 0.906 26 E CA -0.899 55.541 56.400 0.067 0.000 0.781 26 E CB 2.744 32.484 29.700 0.067 0.000 1.261 26 E HN 0.505 nan 8.360 nan 0.000 0.436 27 Y N 0.058 120.398 120.300 0.067 0.000 2.442 27 Y HA 0.425 4.975 4.550 0.001 0.000 0.344 27 Y C -0.292 175.645 175.900 0.062 0.000 0.976 27 Y CA -0.957 57.177 58.100 0.057 0.000 1.040 27 Y CB 2.385 40.822 38.460 -0.038 0.000 1.228 27 Y HN 0.510 nan 8.280 nan 0.000 0.451 28 R N 2.354 122.981 120.500 0.211 0.000 2.393 28 R HA 0.317 4.657 4.340 0.001 0.000 0.315 28 R C -1.383 175.035 176.300 0.198 0.000 0.952 28 R CA -0.589 55.608 56.100 0.161 0.000 0.842 28 R CB 0.830 31.198 30.300 0.113 0.000 1.163 28 R HN 0.687 nan 8.270 nan 0.000 0.450 29 D N 2.159 122.656 120.400 0.162 0.000 2.256 29 D HA 0.016 4.657 4.640 0.001 0.000 0.250 29 D C 0.910 177.282 176.300 0.121 0.000 1.093 29 D CA 0.009 54.109 54.000 0.167 0.000 0.882 29 D CB 1.939 42.811 40.800 0.119 0.000 1.185 29 D HN 0.679 nan 8.370 nan 0.000 0.437 30 T N 0.381 115.005 114.554 0.117 0.000 3.088 30 T HA 0.202 4.552 4.350 0.001 0.000 0.259 30 T C 1.429 176.165 174.700 0.059 0.000 1.122 30 T CA 0.609 62.752 62.100 0.072 0.000 1.095 30 T CB 0.059 68.958 68.868 0.051 0.000 0.930 30 T HN 0.628 nan 8.240 nan 0.000 0.508 31 G N 0.196 109.039 108.800 0.072 0.000 2.175 31 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 31 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 31 G C 0.887 175.823 174.900 0.059 0.000 0.982 31 G CA 0.184 45.318 45.100 0.058 0.000 0.641 31 G HN 0.488 nan 8.290 nan 0.000 0.527 32 V N 1.103 121.059 119.914 0.070 0.000 2.343 32 V HA -0.202 3.919 4.120 0.001 0.000 0.247 32 V C 2.686 178.843 176.094 0.105 0.000 1.051 32 V CA 2.763 65.108 62.300 0.076 0.000 1.036 32 V CB -0.409 31.458 31.823 0.073 0.000 0.654 32 V HN 0.614 nan 8.190 nan 0.000 0.451 33 N N 0.825 119.593 118.700 0.114 0.000 2.025 33 N HA -0.256 4.484 4.740 0.001 0.000 0.194 33 N C 1.943 177.497 175.510 0.074 0.000 1.044 33 N CA 2.396 55.509 53.050 0.104 0.000 0.851 33 N CB -0.336 38.207 38.487 0.094 0.000 1.036 33 N HN 0.624 nan 8.380 nan 0.000 0.422 34 E N -0.574 119.661 120.200 0.058 0.000 2.085 34 E HA -0.137 4.214 4.350 0.001 0.000 0.194 34 E C 1.733 178.359 176.600 0.043 0.000 0.994 34 E CA 1.376 57.801 56.400 0.042 0.000 0.801 34 E CB -0.347 29.374 29.700 0.034 0.000 0.743 34 E HN 0.477 nan 8.360 nan 0.000 0.453 35 A N 0.081 122.929 122.820 0.047 0.000 1.969 35 A HA -0.112 4.208 4.320 0.001 0.000 0.218 35 A C 2.244 179.858 177.584 0.050 0.000 1.169 35 A CA 1.797 53.858 52.037 0.040 0.000 0.635 35 A CB -0.534 18.485 19.000 0.031 0.000 0.810 35 A HN 0.445 nan 8.150 nan 0.000 0.445 36 T N -4.914 109.686 114.554 0.076 0.000 3.134 36 T HA 0.428 4.779 4.350 0.001 0.000 0.260 36 T C 1.162 175.915 174.700 0.087 0.000 1.027 36 T CA 0.935 63.097 62.100 0.104 0.000 0.913 36 T CB -0.055 68.931 68.868 0.196 0.000 1.046 36 T HN 1.605 nan 8.240 nan 0.000 0.553 37 G N 0.845 109.681 108.800 0.061 0.000 2.258 37 G HA2 0.213 4.173 3.960 0.001 0.000 0.274 37 G HA3 0.213 4.173 3.960 0.001 0.000 0.274 37 G C 0.877 175.801 174.900 0.040 0.000 1.021 37 G CA 0.245 45.371 45.100 0.043 0.000 0.798 37 G HN 1.890 nan 8.290 nan 0.000 0.507 41 G N 0.302 109.272 108.800 0.284 0.000 2.612 41 G HA2 0.889 4.849 3.960 0.001 0.000 0.298 41 G HA3 0.889 4.849 3.960 0.001 0.000 0.298 41 G C -2.103 172.861 174.900 0.106 0.000 1.336 41 G CA -0.640 44.589 45.100 0.216 0.000 0.953 41 G HN 1.082 nan 8.290 nan 0.000 0.482 42 A N 1.948 124.793 122.820 0.041 0.000 2.488 42 A HA 0.872 5.192 4.320 0.001 0.000 0.295 42 A C -0.898 176.629 177.584 -0.096 0.000 1.045 42 A CA -0.766 51.178 52.037 -0.155 0.000 0.703 42 A CB 1.165 20.135 19.000 -0.049 0.000 1.271 42 A HN 1.437 nan 8.150 nan 0.000 0.400 43 H N -0.313 118.824 119.070 0.111 0.000 3.064 43 H HA 0.636 5.193 4.556 0.001 0.000 0.352 43 H C -1.789 173.621 175.328 0.136 0.000 1.260 43 H CA -0.870 55.263 56.048 0.141 0.000 1.160 43 H CB 1.107 30.994 29.762 0.207 0.000 1.879 43 H HN 0.395 nan 8.280 nan 0.000 0.544 44 V N 3.020 123.091 119.914 0.262 0.000 2.407 44 V HA 0.276 4.396 4.120 0.001 0.000 0.278 44 V C 0.529 176.700 176.094 0.129 0.000 1.037 44 V CA -0.526 61.879 62.300 0.175 0.000 0.900 44 V CB 0.971 32.864 31.823 0.117 0.000 0.983 44 V HN 0.494 nan 8.190 nan 0.000 0.459 45 I N 5.396 126.001 120.570 0.057 0.000 2.377 45 I HA 0.583 4.754 4.170 0.001 0.000 0.293 45 I C 0.091 176.166 176.117 -0.070 0.000 0.987 45 I CA -0.479 60.711 61.300 -0.183 0.000 1.185 45 I CB 1.434 39.295 38.000 -0.231 0.000 1.341 45 I HN 0.535 nan 8.210 nan 0.000 0.455 46 R N 4.438 124.900 120.500 -0.063 0.000 2.599 46 R HA 0.727 5.068 4.340 0.001 0.000 0.295 46 R C -0.603 175.758 176.300 0.102 0.000 0.963 46 R CA -0.586 55.531 56.100 0.028 0.000 0.883 46 R CB 1.868 32.173 30.300 0.008 0.000 1.171 46 R HN 0.782 nan 8.270 nan 0.000 0.450 47 A N 4.848 127.714 122.820 0.077 0.000 2.498 47 A HA 0.207 4.528 4.320 0.001 0.000 0.239 47 A C 0.059 177.574 177.584 -0.115 0.000 1.068 47 A CA 0.019 51.992 52.037 -0.107 0.000 0.766 47 A CB 0.058 19.037 19.000 -0.035 0.000 1.003 47 A HN 0.716 nan 8.150 nan 0.000 0.497 48 I N 4.168 124.622 120.570 -0.194 0.000 2.312 48 I HA 0.220 4.390 4.170 0.001 0.000 0.291 48 I C -1.602 174.469 176.117 -0.078 0.000 1.031 48 I CA -1.620 59.617 61.300 -0.106 0.000 1.293 48 I CB 1.027 38.963 38.000 -0.107 0.000 1.403 48 I HN 0.568 nan 8.210 nan 0.000 0.484 53 A N -0.595 122.152 122.820 -0.121 0.000 2.517 53 A HA 0.599 4.920 4.320 0.001 0.000 0.296 53 A C -1.837 175.639 177.584 -0.179 0.000 0.983 53 A CA 0.108 52.060 52.037 -0.142 0.000 0.634 53 A CB 1.077 19.977 19.000 -0.166 0.000 1.341 53 A HN 0.483 nan 8.150 nan 0.000 0.438 54 K N 1.576 121.862 120.400 -0.190 0.000 2.404 54 K HA 0.526 4.846 4.320 0.001 0.000 0.257 54 K C -2.744 173.793 176.600 -0.104 0.000 1.026 54 K CA -1.606 54.614 56.287 -0.112 0.000 0.951 54 K CB 0.846 33.301 32.500 -0.075 0.000 1.203 54 K HN 0.471 nan 8.250 nan 0.000 0.446 55 P HA 0.165 nan 4.420 nan 0.000 0.271 55 P C -1.184 176.027 177.300 -0.149 0.000 1.220 55 P CA -0.084 62.926 63.100 -0.150 0.000 0.768 55 P CB 0.824 32.407 31.700 -0.195 0.000 0.848 56 T N 2.771 117.239 114.554 -0.143 0.000 2.949 56 T HA 0.213 4.564 4.350 0.001 0.000 0.300 56 T C -0.889 173.806 174.700 -0.008 0.000 0.988 56 T CA -0.421 61.651 62.100 -0.047 0.000 0.993 56 T CB 0.269 69.142 68.868 0.008 0.000 0.984 56 T HN 0.245 nan 8.240 nan 0.000 0.442 57 W N 5.740 127.037 121.300 -0.005 0.000 2.264 57 W HA 0.300 4.960 4.660 0.001 0.000 0.331 57 W C 1.274 177.755 176.519 -0.063 0.000 1.364 57 W CA 0.247 57.537 57.345 -0.092 0.000 1.253 57 W CB 0.341 29.749 29.460 -0.088 0.000 1.215 57 W HN 0.688 nan 8.180 nan 0.000 0.561 58 H N -0.115 118.920 119.070 -0.059 0.000 2.948 58 H HA 0.649 5.205 4.556 0.001 0.000 0.315 58 H C -0.934 174.218 175.328 -0.294 0.000 1.360 58 H CA -0.882 55.058 56.048 -0.181 0.000 1.125 58 H CB 1.259 30.878 29.762 -0.238 0.000 1.844 58 H HN 0.271 nan 8.280 nan 0.000 0.529 59 T N -1.165 113.286 114.554 -0.172 0.000 2.883 59 T HA 0.468 4.818 4.350 0.001 0.000 0.296 59 T C -1.058 173.505 174.700 -0.228 0.000 1.117 59 T CA -0.888 61.107 62.100 -0.174 0.000 1.006 59 T CB 2.573 71.424 68.868 -0.029 0.000 1.191 59 T HN 0.727 nan 8.240 nan 0.000 0.508 60 H N 0.778 119.964 119.070 0.193 0.000 2.637 60 H HA 0.441 4.998 4.556 0.001 0.000 0.363 60 H C -0.014 175.351 175.328 0.062 0.000 1.131 60 H CA -0.605 55.529 56.048 0.143 0.000 1.183 60 H CB 1.856 31.552 29.762 -0.109 0.000 1.637 60 H HN 0.909 nan 8.280 nan 0.000 0.531 61 T N 0.022 114.728 114.554 0.254 0.000 3.945 61 T HA 0.389 4.740 4.350 0.001 0.000 0.306 61 T C 0.377 175.150 174.700 0.122 0.000 1.475 61 T CA -0.631 61.563 62.100 0.157 0.000 1.177 61 T CB -1.773 67.187 68.868 0.153 0.000 1.272 61 T HN 0.368 nan 8.240 nan 0.000 0.930 62 V N -0.030 119.897 119.914 0.023 0.000 2.769 62 V HA 0.962 5.082 4.120 0.001 0.000 0.312 62 V C 0.932 177.010 176.094 -0.026 0.000 1.061 62 V CA -0.557 61.713 62.300 -0.050 0.000 0.931 62 V CB 1.442 33.118 31.823 -0.244 0.000 1.010 62 V HN 0.513 nan 8.190 nan 0.000 0.433 63 G N 2.218 111.017 108.800 -0.002 0.000 2.583 63 G HA2 0.136 4.097 3.960 0.001 0.000 0.215 63 G HA3 0.136 4.097 3.960 0.001 0.000 0.215 63 G C -0.004 174.944 174.900 0.080 0.000 1.481 63 G CA 0.259 45.389 45.100 0.050 0.000 0.948 63 G HN 0.737 nan 8.290 nan 0.000 0.511 64 F N 1.366 121.307 119.950 -0.015 0.000 2.396 64 F HA 0.611 5.138 4.527 0.001 0.000 0.343 64 F C 0.043 175.815 175.800 -0.047 0.000 1.104 64 F CA -0.813 57.224 58.000 0.062 0.000 1.161 64 F CB 1.427 40.519 39.000 0.153 0.000 1.146 64 F HN 0.297 nan 8.300 nan 0.000 0.522 65 Q N 6.601 125.833 119.800 -0.948 0.000 2.296 65 Q HA 0.510 4.851 4.340 0.001 0.000 0.254 65 Q C -2.513 172.928 176.000 -0.932 0.000 0.936 65 Q CA -0.844 54.442 55.803 -0.860 0.000 0.834 65 Q CB 1.791 30.163 28.738 -0.609 0.000 1.340 65 Q HN 0.804 nan 8.270 nan 0.000 0.428 66 L N 3.905 124.630 121.223 -0.829 0.000 2.408 66 L HA 0.711 5.051 4.340 0.001 0.000 0.268 66 L C -2.059 174.501 176.870 -0.517 0.000 0.986 66 L CA -0.208 54.357 54.840 -0.457 0.000 0.820 66 L CB 1.793 43.736 42.059 -0.193 0.000 1.303 66 L HN 0.598 nan 8.230 nan 0.000 0.411 67 F N 4.069 124.003 119.950 -0.028 0.000 2.508 67 F HA 0.526 5.054 4.527 0.001 0.000 0.325 67 F C -1.114 174.778 175.800 0.153 0.000 1.090 67 F CA -0.357 57.681 58.000 0.064 0.000 0.945 67 F CB 1.865 40.913 39.000 0.080 0.000 1.156 67 F HN 0.391 nan 8.300 nan 0.000 0.463 68 Y N 2.451 122.884 120.300 0.221 0.000 2.346 68 Y HA 0.623 5.173 4.550 0.000 0.000 0.332 68 Y C -1.232 174.767 175.900 0.165 0.000 0.985 68 Y CA -1.111 57.085 58.100 0.160 0.000 1.112 68 Y CB 1.348 39.867 38.460 0.099 0.000 1.170 68 Y HN 0.336 nan 8.280 nan 0.000 0.447 69 V N 8.026 127.856 119.914 -0.139 0.000 2.488 69 V HA 0.085 4.205 4.120 0.001 0.000 0.277 69 V C 0.750 176.871 176.094 0.045 0.000 1.046 69 V CA 0.239 62.537 62.300 -0.004 0.000 0.986 69 V CB 1.047 32.855 31.823 -0.025 0.000 0.989 69 V HN 0.934 nan 8.190 nan 0.000 0.475 70 L N 3.851 125.163 121.223 0.148 0.000 2.357 70 L HA 0.370 4.711 4.340 0.001 0.000 0.211 70 L C 1.097 178.035 176.870 0.114 0.000 1.075 70 L CA 0.565 55.512 54.840 0.179 0.000 0.830 70 L CB 0.152 42.315 42.059 0.173 0.000 0.996 70 L HN 0.582 nan 8.230 nan 0.000 0.467 71 R N -0.782 119.766 120.500 0.079 0.000 2.629 71 R HA 0.486 4.827 4.340 0.001 0.000 0.266 71 R C -0.461 175.856 176.300 0.029 0.000 1.051 71 R CA 0.201 56.336 56.100 0.057 0.000 0.895 71 R CB 1.747 32.075 30.300 0.047 0.000 1.246 71 R HN 0.107 nan 8.270 nan 0.000 0.459 72 G N 2.449 111.269 108.800 0.034 0.000 2.593 72 G HA2 -0.222 3.738 3.960 0.001 0.000 0.237 72 G HA3 -0.222 3.738 3.960 0.001 0.000 0.237 72 G C -1.343 173.602 174.900 0.075 0.000 1.312 72 G CA 0.063 45.148 45.100 -0.026 0.000 0.896 72 G HN 0.859 nan 8.290 nan 0.000 0.574 73 W N -2.172 119.129 121.300 0.002 0.000 3.167 73 W HA 0.741 5.402 4.660 0.001 0.000 0.324 73 W C -1.267 175.216 176.519 -0.061 0.000 1.230 73 W CA -0.634 56.690 57.345 -0.035 0.000 1.184 73 W CB 1.291 30.729 29.460 -0.037 0.000 1.414 73 W HN 1.277 nan 8.180 nan 0.000 0.551 74 V N 1.283 121.327 119.914 0.216 0.000 2.851 74 V HA 0.387 4.508 4.120 0.001 0.000 0.307 74 V C -1.259 174.741 176.094 -0.158 0.000 1.129 74 V CA -0.420 61.848 62.300 -0.052 0.000 0.932 74 V CB 2.045 33.604 31.823 -0.440 0.000 1.024 74 V HN 0.709 nan 8.190 nan 0.000 0.426 75 E N 4.899 125.030 120.200 -0.115 0.000 2.133 75 E HA 0.526 4.877 4.350 0.001 0.000 0.274 75 E C -1.666 174.777 176.600 -0.263 0.000 0.930 75 E CA -0.472 55.844 56.400 -0.139 0.000 0.770 75 E CB 1.109 30.805 29.700 -0.007 0.000 1.104 75 E HN 0.546 nan 8.360 nan 0.000 0.403 76 F N 1.855 121.784 119.950 -0.034 0.000 2.497 76 F HA 0.448 4.975 4.527 0.001 0.000 0.331 76 F C 0.388 176.019 175.800 -0.282 0.000 1.060 76 F CA -0.865 57.008 58.000 -0.210 0.000 0.989 76 F CB 1.495 40.342 39.000 -0.255 0.000 1.245 76 F HN 0.401 nan 8.300 nan 0.000 0.486 77 E N 0.336 120.342 120.200 -0.322 0.000 2.292 77 E HA 0.456 4.807 4.350 0.001 0.000 0.272 77 E C -2.028 174.289 176.600 -0.471 0.000 0.881 77 E CA -0.586 55.636 56.400 -0.296 0.000 0.754 77 E CB 1.698 31.233 29.700 -0.275 0.000 1.201 77 E HN 0.512 nan 8.360 nan 0.000 0.425 78 Y N 1.243 121.688 120.300 0.242 0.000 2.499 78 Y HA 0.163 4.714 4.550 0.001 0.000 0.347 78 Y C 1.220 177.314 175.900 0.324 0.000 0.987 78 Y CA -0.715 57.557 58.100 0.287 0.000 1.044 78 Y CB 1.763 40.299 38.460 0.127 0.000 1.245 78 Y HN 0.665 nan 8.280 nan 0.000 0.461 79 E N 0.937 121.366 120.200 0.381 0.000 2.097 79 E HA -0.268 4.082 4.350 0.001 0.000 0.196 79 E C 1.009 177.679 176.600 0.116 0.000 1.000 79 E CA 2.301 58.766 56.400 0.108 0.000 0.804 79 E CB 0.189 29.880 29.700 -0.015 0.000 0.740 79 E HN 0.908 nan 8.360 nan 0.000 0.454 80 D N 0.409 120.897 120.400 0.146 0.000 2.110 80 D HA -0.160 4.481 4.640 0.001 0.000 0.202 80 D C 2.104 178.468 176.300 0.107 0.000 0.975 80 D CA 1.459 55.515 54.000 0.092 0.000 0.839 80 D CB -0.647 40.186 40.800 0.055 0.000 0.996 80 D HN 0.557 nan 8.370 nan 0.000 0.464 81 I N -3.953 116.709 120.570 0.153 0.000 3.968 81 I HA 0.484 4.654 4.170 0.001 0.000 0.328 81 I C 1.155 177.384 176.117 0.186 0.000 1.290 81 I CA 0.149 61.531 61.300 0.138 0.000 1.163 81 I CB 0.449 38.503 38.000 0.090 0.000 1.024 81 I HN 0.199 nan 8.210 nan 0.000 0.413 82 G N 1.965 110.913 108.800 0.246 0.000 2.584 82 G HA2 -0.098 3.863 3.960 0.001 0.000 0.229 82 G HA3 -0.098 3.863 3.960 0.001 0.000 0.229 82 G C -0.080 174.963 174.900 0.238 0.000 1.320 82 G CA -0.264 44.971 45.100 0.225 0.000 0.891 82 G HN 0.928 nan 8.290 nan 0.000 0.573 83 A N -0.978 121.937 122.820 0.159 0.000 2.401 83 A HA 0.746 5.066 4.320 0.001 0.000 0.259 83 A C 0.452 178.127 177.584 0.151 0.000 1.103 83 A CA 0.702 52.810 52.037 0.119 0.000 0.789 83 A CB 0.935 19.972 19.000 0.061 0.000 1.035 83 A HN 1.943 nan 8.150 nan 0.000 0.491 87 E N 1.018 121.302 120.200 0.140 0.000 2.390 87 E HA 0.733 5.083 4.350 0.001 0.000 0.249 87 E C -0.290 176.351 176.600 0.070 0.000 0.981 87 E CA -1.020 55.460 56.400 0.134 0.000 0.860 87 E CB 1.588 31.353 29.700 0.108 0.000 1.278 87 E HN 0.637 nan 8.360 nan 0.000 0.416 88 A N 0.117 122.979 122.820 0.070 0.000 2.565 88 A HA 0.347 4.668 4.320 0.001 0.000 0.237 88 A C 1.120 178.700 177.584 -0.007 0.000 1.053 88 A CA 1.100 53.160 52.037 0.037 0.000 0.755 88 A CB -0.891 18.156 19.000 0.078 0.000 0.980 88 A HN 0.827 nan 8.150 nan 0.000 0.506 89 G N 1.508 110.223 108.800 -0.142 0.000 2.217 89 G HA2 -0.012 3.948 3.960 0.001 0.000 0.246 89 G HA3 -0.012 3.948 3.960 0.001 0.000 0.246 89 G C 0.933 175.586 174.900 -0.411 0.000 0.990 89 G CA 0.452 45.424 45.100 -0.214 0.000 0.627 89 G HN 2.034 nan 8.290 nan 0.000 0.522 90 G N 0.183 108.801 108.800 -0.303 0.000 2.467 90 G HA2 0.648 4.608 3.960 0.001 0.000 0.257 90 G HA3 0.648 4.608 3.960 0.001 0.000 0.257 90 G C 0.216 174.921 174.900 -0.325 0.000 1.227 90 G CA 1.049 46.023 45.100 -0.211 0.000 0.835 90 G HN 1.640 nan 8.290 nan 0.000 0.556 91 S N -0.628 114.968 115.700 -0.173 0.000 2.549 91 S HA 0.798 5.269 4.470 0.001 0.000 0.280 91 S C -0.556 174.070 174.600 0.043 0.000 1.109 91 S CA -0.513 57.680 58.200 -0.011 0.000 0.905 91 S CB 2.277 65.540 63.200 0.105 0.000 1.081 91 S HN 1.636 nan 8.310 nan 0.000 0.477 92 A N 2.061 124.970 122.820 0.149 0.000 2.357 92 A HA 0.676 4.997 4.320 0.001 0.000 0.295 92 A C -1.085 176.553 177.584 0.090 0.000 1.121 92 A CA -0.613 51.489 52.037 0.108 0.000 0.742 92 A CB 0.463 19.571 19.000 0.181 0.000 1.181 92 A HN 1.040 nan 8.150 nan 0.000 0.454 93 F N 2.611 122.497 119.950 -0.106 0.000 2.411 93 F HA 0.455 4.983 4.527 0.001 0.000 0.355 93 F C 0.188 175.846 175.800 -0.237 0.000 1.117 93 F CA -0.029 57.868 58.000 -0.173 0.000 1.139 93 F CB 0.983 39.909 39.000 -0.124 0.000 1.120 93 F HN 0.588 nan 8.300 nan 0.000 0.493 94 Q N 8.459 127.599 119.800 -1.100 0.000 2.372 94 Q HA 0.331 4.672 4.340 0.001 0.000 0.259 94 Q C -2.387 172.963 176.000 -1.084 0.000 0.993 94 Q CA -2.156 53.113 55.803 -0.891 0.000 0.854 94 Q CB 1.414 29.838 28.738 -0.523 0.000 1.231 94 Q HN 0.450 nan 8.270 nan 0.000 0.462 95 P HA -0.011 nan 4.420 nan 0.000 0.268 95 P C -2.461 174.679 177.300 -0.267 0.000 1.208 95 P CA -1.023 61.807 63.100 -0.450 0.000 0.777 95 P CB -0.243 31.363 31.700 -0.156 0.000 0.875 96 P HA -0.015 nan 4.420 nan 0.000 0.256 96 P C 0.954 178.228 177.300 -0.044 0.000 1.173 96 P CA 1.662 64.722 63.100 -0.067 0.000 0.768 96 P CB -0.393 31.308 31.700 0.001 0.000 0.758 97 G N 2.237 111.017 108.800 -0.033 0.000 2.168 97 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 97 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 97 G C 0.342 175.249 174.900 0.011 0.000 0.997 97 G CA -0.010 45.093 45.100 0.003 0.000 0.708 97 G HN 0.653 nan 8.290 nan 0.000 0.520 98 V N 0.661 120.570 119.914 -0.007 0.000 2.694 98 V HA 0.274 4.395 4.120 0.001 0.000 0.306 98 V C 1.232 177.427 176.094 0.169 0.000 1.054 98 V CA 0.072 62.400 62.300 0.047 0.000 1.161 98 V CB 0.262 32.090 31.823 0.008 0.000 0.916 98 V HN 0.439 nan 8.190 nan 0.000 0.490 99 R N 6.953 127.536 120.500 0.139 0.000 2.316 99 R HA 0.383 4.724 4.340 0.001 0.000 0.314 99 R C -0.113 176.399 176.300 0.353 0.000 1.069 99 R CA -0.121 56.066 56.100 0.146 0.000 0.959 99 R CB 0.323 30.629 30.300 0.009 0.000 0.987 99 R HN 0.977 nan 8.270 nan 0.000 0.446 100 H N 1.376 120.473 119.070 0.046 0.000 2.960 100 H HA 0.591 5.148 4.556 0.001 0.000 0.323 100 H C -1.032 173.988 175.328 -0.513 0.000 1.326 100 H CA -1.343 54.590 56.048 -0.191 0.000 1.124 100 H CB 1.651 31.153 29.762 -0.434 0.000 1.853 100 H HN 0.717 nan 8.280 nan 0.000 0.536 101 R N 0.041 120.109 120.500 -0.720 0.000 2.734 101 R HA 0.413 4.753 4.340 0.001 0.000 0.271 101 R C -1.295 174.867 176.300 -0.231 0.000 1.021 101 R CA -1.005 54.758 56.100 -0.561 0.000 0.893 101 R CB 2.135 31.916 30.300 -0.865 0.000 1.244 101 R HN 0.612 nan 8.270 nan 0.000 0.464 102 E N 1.971 122.160 120.200 -0.019 0.000 2.156 102 E HA 0.185 4.535 4.350 0.001 0.000 0.279 102 E C -0.029 176.551 176.600 -0.034 0.000 0.965 102 E CA -0.372 56.095 56.400 0.113 0.000 0.789 102 E CB 1.453 31.276 29.700 0.204 0.000 1.098 102 E HN 0.684 nan 8.360 nan 0.000 0.397 103 L N 4.145 125.335 121.223 -0.055 0.000 2.249 103 L HA 0.127 4.468 4.340 0.001 0.000 0.207 103 L C 0.783 177.643 176.870 -0.016 0.000 1.090 103 L CA 0.593 55.390 54.840 -0.071 0.000 0.802 103 L CB 0.000 42.012 42.059 -0.078 0.000 0.947 103 L HN 0.524 nan 8.230 nan 0.000 0.453 104 R N -0.884 119.641 120.500 0.041 0.000 2.825 104 R HA 0.340 4.680 4.340 0.001 0.000 0.274 104 R C -1.456 174.921 176.300 0.129 0.000 1.026 104 R CA -0.896 55.245 56.100 0.068 0.000 0.867 104 R CB 0.759 31.155 30.300 0.160 0.000 1.268 104 R HN 0.020 nan 8.270 nan 0.000 0.491 105 H N -0.899 118.082 119.070 -0.149 0.000 3.037 105 H HA 0.452 5.008 4.556 0.001 0.000 0.355 105 H C -1.160 173.516 175.328 -1.087 0.000 1.263 105 H CA -0.603 55.106 56.048 -0.565 0.000 1.129 105 H CB 1.729 31.328 29.762 -0.271 0.000 1.861 105 H HN 0.835 nan 8.280 nan 0.000 0.546 106 S N 0.383 115.137 115.700 -1.577 0.000 2.593 106 S HA -0.003 4.467 4.470 0.001 0.000 0.269 106 S C 0.273 174.605 174.600 -0.446 0.000 1.334 106 S CA -0.122 57.327 58.200 -1.251 0.000 1.015 106 S CB 0.872 63.231 63.200 -1.400 0.000 0.912 106 S HN 0.607 nan 8.310 nan 0.000 0.541 107 D N 0.700 120.922 120.400 -0.297 0.000 2.310 107 D HA -0.029 4.612 4.640 0.001 0.000 0.212 107 D C 0.875 177.123 176.300 -0.087 0.000 0.965 107 D CA 1.073 54.991 54.000 -0.137 0.000 0.879 107 D CB -0.206 40.533 40.800 -0.103 0.000 0.921 107 D HN 0.834 nan 8.370 nan 0.000 0.510 108 D N 0.066 120.398 120.400 -0.114 0.000 2.388 108 D HA -0.015 4.625 4.640 0.001 0.000 0.221 108 D C 0.658 176.918 176.300 -0.066 0.000 1.133 108 D CA -0.555 53.405 54.000 -0.067 0.000 0.831 108 D CB -0.518 40.255 40.800 -0.044 0.000 0.962 108 D HN 0.042 nan 8.370 nan 0.000 0.502 109 L N 1.289 122.458 121.223 -0.090 0.000 2.540 109 L HA 0.162 4.502 4.340 0.001 0.000 0.276 109 L C -0.333 176.534 176.870 -0.006 0.000 1.212 109 L CA 0.711 55.510 54.840 -0.068 0.000 0.893 109 L CB 0.183 42.200 42.059 -0.071 0.000 1.138 109 L HN -0.011 nan 8.230 nan 0.000 0.491 110 E N 3.929 124.137 120.200 0.015 0.000 2.246 110 E HA 0.597 4.948 4.350 0.001 0.000 0.266 110 E C -1.623 175.024 176.600 0.077 0.000 0.880 110 E CA -0.674 55.753 56.400 0.045 0.000 0.762 110 E CB 2.573 32.305 29.700 0.054 0.000 1.180 110 E HN 0.452 nan 8.360 nan 0.000 0.416 111 V N 4.023 123.998 119.914 0.102 0.000 2.808 111 V HA 0.389 4.510 4.120 0.001 0.000 0.308 111 V C -1.636 174.582 176.094 0.207 0.000 1.099 111 V CA -0.883 61.523 62.300 0.176 0.000 0.920 111 V CB 1.875 33.818 31.823 0.201 0.000 1.014 111 V HN 0.566 nan 8.190 nan 0.000 0.425 112 L N 5.463 126.821 121.223 0.225 0.000 2.305 112 L HA 0.592 4.932 4.340 0.001 0.000 0.281 112 L C -0.066 176.851 176.870 0.079 0.000 1.085 112 L CA 0.622 55.550 54.840 0.148 0.000 0.813 112 L CB 1.175 43.314 42.059 0.133 0.000 1.157 112 L HN 0.868 nan 8.230 nan 0.000 0.436 113 E N 4.582 124.721 120.200 -0.101 0.000 2.171 113 E HA 0.531 4.882 4.350 0.001 0.000 0.271 113 E C -1.504 174.831 176.600 -0.442 0.000 0.916 113 E CA -0.711 55.430 56.400 -0.432 0.000 0.774 113 E CB 1.158 30.648 29.700 -0.351 0.000 1.128 113 E HN 0.602 nan 8.360 nan 0.000 0.403 114 I N 4.918 125.276 120.570 -0.353 0.000 2.406 114 I HA 0.349 4.519 4.170 0.001 0.000 0.290 114 I C -0.782 175.289 176.117 -0.078 0.000 0.999 114 I CA -0.770 60.465 61.300 -0.108 0.000 1.124 114 I CB 1.723 39.786 38.000 0.105 0.000 1.289 114 I HN 0.313 nan 8.210 nan 0.000 0.441 115 V N 1.675 121.633 119.914 0.073 0.000 3.012 115 V HA 0.837 4.957 4.120 0.001 0.000 0.307 115 V C -0.668 175.533 176.094 0.179 0.000 1.166 115 V CA -0.609 61.725 62.300 0.057 0.000 0.974 115 V CB 1.795 33.591 31.823 -0.045 0.000 1.040 115 V HN 0.668 nan 8.190 nan 0.000 0.428 116 S N 3.947 119.688 115.700 0.068 0.000 2.532 116 S HA 0.795 5.266 4.470 0.001 0.000 0.299 116 S C -2.753 171.808 174.600 -0.066 0.000 1.105 116 S CA -1.372 56.717 58.200 -0.185 0.000 1.018 116 S CB 2.273 65.123 63.200 -0.583 0.000 1.021 116 S HN 0.892 nan 8.310 nan 0.000 0.483 117 P HA 0.291 nan 4.420 nan 0.000 0.277 117 P C 0.512 177.890 177.300 0.129 0.000 1.271 117 P CA -0.313 62.772 63.100 -0.024 0.000 0.795 117 P CB 0.691 32.395 31.700 0.006 0.000 1.101 118 A N 1.222 124.101 122.820 0.097 0.000 1.902 118 A HA -0.010 4.310 4.320 0.001 0.000 0.217 118 A C 1.885 179.494 177.584 0.043 0.000 1.181 118 A CA 1.857 53.975 52.037 0.136 0.000 0.623 118 A CB -1.685 17.372 19.000 0.094 0.000 0.818 118 A HN 0.658 nan 8.150 nan 0.000 0.443 119 G N 0.449 109.247 108.800 -0.003 0.000 3.741 119 G HA2 0.427 4.388 3.960 0.001 0.000 0.263 119 G HA3 0.427 4.388 3.960 0.001 0.000 0.263 119 G C 0.149 175.000 174.900 -0.082 0.000 1.175 119 G CA -0.464 44.571 45.100 -0.110 0.000 1.642 119 G HN 0.455 nan 8.290 nan 0.000 0.644 120 F N 0.223 120.178 119.950 0.007 0.000 2.496 120 F HA 0.694 5.222 4.527 0.001 0.000 0.344 120 F C 0.446 176.281 175.800 0.058 0.000 1.155 120 F CA -1.700 56.321 58.000 0.034 0.000 1.302 120 F CB 0.578 39.607 39.000 0.047 0.000 1.159 120 F HN 0.196 nan 8.300 nan 0.000 0.595 121 A N 1.687 124.674 122.820 0.277 0.000 2.264 121 A HA 0.736 5.057 4.320 0.001 0.000 0.304 121 A C -0.353 177.465 177.584 0.389 0.000 1.100 121 A CA -0.545 51.617 52.037 0.209 0.000 0.839 121 A CB 0.543 19.624 19.000 0.134 0.000 1.121 121 A HN 0.863 nan 8.150 nan 0.000 0.496 122 T N 1.265 115.990 114.554 0.285 0.000 2.881 122 T HA 0.586 4.936 4.350 0.001 0.000 0.290 122 T C -0.663 174.127 174.700 0.150 0.000 1.000 122 T CA -0.299 61.987 62.100 0.311 0.000 0.978 122 T CB 1.369 70.466 68.868 0.382 0.000 0.997 122 T HN 0.550 nan 8.240 nan 0.000 0.443 123 S N 1.799 117.564 115.700 0.108 0.000 2.532 123 S HA 0.533 5.004 4.470 0.001 0.000 0.299 123 S C 0.019 174.666 174.600 0.079 0.000 1.105 123 S CA -0.752 57.493 58.200 0.076 0.000 1.018 123 S CB 1.492 64.729 63.200 0.062 0.000 1.021 123 S HN 0.544 nan 8.310 nan 0.000 0.483 124 V N 3.187 123.144 119.914 0.072 0.000 2.572 124 V HA 0.138 4.258 4.120 0.001 0.000 0.291 124 V C 0.320 176.459 176.094 0.074 0.000 1.039 124 V CA -0.475 61.877 62.300 0.087 0.000 1.055 124 V CB 1.011 32.876 31.823 0.070 0.000 0.969 124 V HN 0.691 nan 8.190 nan 0.000 0.482 125 V N 4.821 124.789 119.914 0.091 0.000 2.521 125 V HA 0.076 4.197 4.120 0.001 0.000 0.286 125 V C 0.457 176.576 176.094 0.041 0.000 1.034 125 V CA -0.048 62.282 62.300 0.051 0.000 1.045 125 V CB 0.672 32.521 31.823 0.043 0.000 0.974 125 V HN 0.825 nan 8.190 nan 0.000 0.480 126 D N 5.632 126.041 120.400 0.016 0.000 2.347 126 D HA 0.391 5.031 4.640 0.001 0.000 0.235 126 D C -0.074 176.219 176.300 -0.012 0.000 1.149 126 D CA -0.095 53.911 54.000 0.011 0.000 0.850 126 D CB 1.687 42.494 40.800 0.012 0.000 1.061 126 D HN 0.299 nan 8.370 nan 0.000 0.487 127 L N 0.000 121.217 121.223 -0.010 0.000 2.949 127 L HA 0.000 4.341 4.340 0.001 0.000 0.249 127 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 127 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502