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 3epd_1_R DATA FIRST_RESID 30 DATA SEQUENCE VVQAPTQVPG FLGDSVTLPc YLQVPNMEVT HVSQLTWARH GESGSMAVFH DATA SEQUENCE QTQGPSYSES KRLEFVAARL GAELRDASLR MFGLRVEDEG SYTcLFVTFP DATA SEQUENCE QGSRSVDIWL RVLAKPQNTA EVQKVQLTGE PVPMARcVST GGRPPAQITW DATA SEQUENCE HSDLGGMPQT SQVPGFLSGT VTVTSLWILV PSSQVDGKQV TcKVEHESFE DATA SEQUENCE KPQLLTVSLT VYY 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 30 V HA 0.000 nan 4.120 nan 0.000 0.244 30 V C 0.000 176.027 176.094 -0.112 0.000 1.182 30 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 30 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 31 V N 2.439 122.291 119.914 -0.102 0.000 2.406 31 V HA 0.694 4.814 4.120 -0.000 0.000 0.272 31 V C -0.226 175.830 176.094 -0.064 0.000 1.043 31 V CA 0.013 62.242 62.300 -0.119 0.000 0.915 31 V CB 1.205 32.969 31.823 -0.097 0.000 0.988 31 V HN 0.887 nan 8.190 nan 0.000 0.466 32 Q N 3.565 123.334 119.800 -0.052 0.000 3.048 32 Q HA 0.499 4.839 4.340 -0.000 0.000 0.337 32 Q C -0.069 175.953 176.000 0.037 0.000 0.845 32 Q CA -0.268 55.530 55.803 -0.010 0.000 0.942 32 Q CB 1.743 30.473 28.738 -0.013 0.000 1.454 32 Q HN 1.043 nan 8.270 nan 0.000 0.392 33 A N 1.943 124.792 122.820 0.048 0.000 2.354 33 A HA 0.415 4.735 4.320 -0.000 0.000 0.281 33 A C -1.543 176.097 177.584 0.093 0.000 1.174 33 A CA -0.886 51.214 52.037 0.105 0.000 0.828 33 A CB 0.191 19.243 19.000 0.087 0.000 1.099 33 A HN 0.265 nan 8.150 nan 0.000 0.516 34 P HA 0.062 nan 4.420 nan 0.000 0.261 34 P C 0.200 177.555 177.300 0.091 0.000 1.268 34 P CA 0.355 63.509 63.100 0.090 0.000 0.833 34 P CB 0.080 31.825 31.700 0.075 0.000 1.231 35 T N 2.897 117.525 114.554 0.122 0.000 2.933 35 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 35 T C 0.315 175.044 174.700 0.048 0.000 0.925 35 T CA 0.428 62.596 62.100 0.113 0.000 1.156 35 T CB -0.529 68.432 68.868 0.155 0.000 0.916 35 T HN 0.089 nan 8.240 nan 0.000 0.601 36 Q N 2.780 122.585 119.800 0.007 0.000 3.064 36 Q HA 0.305 4.645 4.340 -0.000 0.000 0.258 36 Q C -0.508 175.454 176.000 -0.064 0.000 0.972 36 Q CA -0.401 55.357 55.803 -0.075 0.000 0.761 36 Q CB 1.329 30.006 28.738 -0.103 0.000 1.281 36 Q HN 0.591 nan 8.270 nan 0.000 0.455 37 V N -0.760 119.138 119.914 -0.028 0.000 2.384 37 V HA 0.687 4.807 4.120 -0.000 0.000 0.287 37 V C -2.704 173.398 176.094 0.013 0.000 1.020 37 V CA -2.533 59.774 62.300 0.011 0.000 0.850 37 V CB 1.530 33.389 31.823 0.060 0.000 0.987 37 V HN 0.188 nan 8.190 nan 0.000 0.436 38 P HA 0.552 nan 4.420 nan 0.000 0.291 38 P C 0.760 178.125 177.300 0.108 0.000 1.378 38 P CA 0.491 63.625 63.100 0.056 0.000 0.853 38 P CB 0.948 32.670 31.700 0.036 0.000 1.002 39 G N 2.674 111.559 108.800 0.142 0.000 2.175 39 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.182 39 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.182 39 G C -0.083 174.915 174.900 0.163 0.000 1.003 39 G CA -0.794 44.382 45.100 0.127 0.000 0.666 39 G HN 0.426 nan 8.290 nan 0.000 0.506 40 F N 1.728 121.708 119.950 0.051 0.000 2.623 40 F HA 0.327 4.854 4.527 -0.000 0.000 0.381 40 F C 0.984 176.823 175.800 0.066 0.000 1.081 40 F CA 0.329 58.366 58.000 0.060 0.000 1.293 40 F CB 0.475 39.510 39.000 0.059 0.000 1.006 40 F HN 0.178 nan 8.300 nan 0.000 0.578 41 L N 4.704 125.660 121.223 -0.445 0.000 2.358 41 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 41 L C 0.657 177.395 176.870 -0.221 0.000 1.032 41 L CA 0.628 55.325 54.840 -0.239 0.000 0.805 41 L CB 1.226 43.160 42.059 -0.210 0.000 1.253 41 L HN 0.824 nan 8.230 nan 0.000 0.452 42 G N 2.085 110.851 108.800 -0.056 0.000 4.241 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 42 G C -0.301 174.620 174.900 0.036 0.000 1.789 42 G CA 0.412 45.518 45.100 0.009 0.000 1.025 42 G HN 0.626 nan 8.290 nan 0.000 0.346 43 D N 0.739 121.181 120.400 0.071 0.000 2.625 43 D HA 0.660 5.300 4.640 -0.000 0.000 0.213 43 D C 0.553 176.943 176.300 0.150 0.000 1.271 43 D CA 0.405 54.478 54.000 0.122 0.000 1.161 43 D CB 0.129 41.008 40.800 0.132 0.000 1.173 43 D HN 0.834 nan 8.370 nan 0.000 0.549 44 S N -1.135 114.673 115.700 0.179 0.000 2.588 44 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 44 S C -0.630 174.099 174.600 0.216 0.000 1.130 44 S CA -0.851 57.488 58.200 0.230 0.000 0.855 44 S CB 1.580 65.015 63.200 0.392 0.000 1.116 44 S HN 0.860 nan 8.310 nan 0.000 0.472 45 V N -1.645 118.372 119.914 0.171 0.000 3.158 45 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 45 V C 0.087 176.204 176.094 0.038 0.000 1.181 45 V CA -0.696 61.675 62.300 0.119 0.000 1.054 45 V CB 1.071 32.974 31.823 0.133 0.000 1.085 45 V HN 1.204 nan 8.190 nan 0.000 0.446 46 T N -0.072 114.488 114.554 0.011 0.000 2.899 46 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 46 T C -0.586 174.076 174.700 -0.063 0.000 1.004 46 T CA -0.444 61.617 62.100 -0.065 0.000 1.043 46 T CB 1.145 69.980 68.868 -0.055 0.000 1.013 46 T HN 0.639 nan 8.240 nan 0.000 0.518 47 L N 3.038 124.173 121.223 -0.146 0.000 2.408 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 47 L C -2.368 174.466 176.870 -0.060 0.000 1.053 47 L CA -1.751 53.044 54.840 -0.076 0.000 0.922 47 L CB 1.126 43.090 42.059 -0.159 0.000 1.261 47 L HN 0.522 nan 8.230 nan 0.000 0.458 48 P HA 0.282 nan 4.420 nan 0.000 0.276 48 P C -0.823 176.541 177.300 0.107 0.000 1.261 48 P CA -0.694 62.373 63.100 -0.056 0.000 0.800 48 P CB 1.193 32.878 31.700 -0.025 0.000 1.066 49 c N 2.050 120.594 118.600 -0.093 0.000 2.887 49 c HA 0.464 5.034 4.570 -0.000 0.000 0.379 49 c C -1.581 172.476 174.090 -0.056 0.000 1.064 49 c CA -0.460 55.930 56.329 0.101 0.000 1.282 49 c CB -1.353 41.394 42.510 0.395 0.000 1.749 49 c HN 0.443 nan 8.230 nan 0.000 0.489 50 Y N 4.701 125.104 120.300 0.171 0.000 2.328 50 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 50 Y C 0.097 176.034 175.900 0.062 0.000 1.008 50 Y CA -0.780 57.389 58.100 0.116 0.000 1.129 50 Y CB 1.345 39.843 38.460 0.062 0.000 1.185 50 Y HN 0.497 nan 8.280 nan 0.000 0.476 51 L N 3.970 125.277 121.223 0.141 0.000 2.457 51 L HA 0.320 4.660 4.340 -0.000 0.000 0.252 51 L C -0.333 176.511 176.870 -0.045 0.000 1.132 51 L CA -0.297 54.487 54.840 -0.093 0.000 0.938 51 L CB 0.993 42.709 42.059 -0.572 0.000 1.246 51 L HN 0.609 nan 8.230 nan 0.000 0.476 52 Q N 1.716 121.519 119.800 0.005 0.000 2.300 52 Q HA 0.310 4.650 4.340 -0.000 0.000 0.280 52 Q C -0.522 175.461 176.000 -0.028 0.000 1.033 52 Q CA -0.205 55.602 55.803 0.006 0.000 0.903 52 Q CB 0.902 29.642 28.738 0.005 0.000 1.195 52 Q HN 0.486 nan 8.270 nan 0.000 0.386 53 V N 3.242 123.147 119.914 -0.014 0.000 2.333 53 V HA 0.512 4.632 4.120 -0.000 0.000 0.274 53 V C -2.303 173.785 176.094 -0.010 0.000 1.028 53 V CA -2.125 60.163 62.300 -0.020 0.000 0.851 53 V CB 0.452 32.272 31.823 -0.006 0.000 1.000 53 V HN 0.733 nan 8.190 nan 0.000 0.456 54 P HA 0.395 nan 4.420 nan 0.000 0.271 54 P C 0.338 177.636 177.300 -0.003 0.000 1.216 54 P CA -0.021 63.073 63.100 -0.009 0.000 0.771 54 P CB 0.552 32.243 31.700 -0.014 0.000 0.864 55 N N 1.119 119.820 118.700 0.001 0.000 2.461 55 N HA -0.084 4.656 4.740 -0.000 0.000 0.330 55 N C 0.088 175.599 175.510 0.001 0.000 1.636 55 N CA 0.135 53.185 53.050 0.000 0.000 3.239 55 N CB -0.374 38.110 38.487 -0.004 0.000 1.555 55 N HN 0.263 nan 8.380 nan 0.000 1.133 56 M N 1.174 120.775 119.600 0.000 0.000 2.292 56 M HA 0.130 4.610 4.480 -0.000 0.000 0.449 56 M C -1.542 174.757 176.300 -0.002 0.000 1.019 56 M CA 0.445 55.745 55.300 -0.001 0.000 1.082 56 M CB 0.486 33.084 32.600 -0.004 0.000 2.278 56 M HN 0.250 nan 8.290 nan 0.000 0.782 57 E N 0.342 120.542 120.200 0.000 0.000 3.588 57 E HA 0.482 4.832 4.350 -0.000 0.000 0.213 57 E C -0.182 176.426 176.600 0.014 0.000 1.168 57 E CA -0.482 55.919 56.400 0.002 0.000 1.254 57 E CB 0.830 30.530 29.700 -0.001 0.000 1.302 57 E HN 0.138 nan 8.360 nan 0.000 0.429 58 V N 1.408 121.334 119.914 0.021 0.000 3.032 58 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 58 V C -0.147 175.991 176.094 0.073 0.000 1.097 58 V CA 0.584 62.909 62.300 0.042 0.000 1.191 58 V CB 1.380 33.232 31.823 0.048 0.000 0.964 58 V HN 0.609 nan 8.190 nan 0.000 0.494 59 T N 6.582 121.192 114.554 0.092 0.000 2.767 59 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 59 T C -0.533 174.287 174.700 0.200 0.000 0.973 59 T CA -0.056 62.114 62.100 0.118 0.000 0.996 59 T CB 0.057 68.958 68.868 0.055 0.000 0.927 59 T HN 0.859 nan 8.240 nan 0.000 0.456 60 H N 0.873 120.015 119.070 0.119 0.000 2.907 60 H HA 0.309 4.865 4.556 -0.000 0.000 0.361 60 H C 1.037 176.476 175.328 0.185 0.000 1.194 60 H CA -0.717 55.417 56.048 0.144 0.000 1.152 60 H CB 2.098 31.954 29.762 0.156 0.000 1.867 60 H HN 0.347 nan 8.280 nan 0.000 0.561 61 V N -0.482 119.546 119.914 0.190 0.000 2.515 61 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 61 V C 0.868 176.808 176.094 -0.258 0.000 1.058 61 V CA 1.178 63.548 62.300 0.116 0.000 1.064 61 V CB -0.627 31.230 31.823 0.057 0.000 0.675 61 V HN 0.834 nan 8.190 nan 0.000 0.461 62 S N 0.107 115.720 115.700 -0.145 0.000 3.884 62 S HA -0.184 4.286 4.470 -0.000 0.000 0.374 62 S C 0.042 174.562 174.600 -0.134 0.000 0.971 62 S CA 0.473 58.593 58.200 -0.133 0.000 1.152 62 S CB -1.468 61.571 63.200 -0.268 0.000 0.877 62 S HN 0.878 nan 8.310 nan 0.000 0.491 63 Q N 0.140 119.871 119.800 -0.115 0.000 2.230 63 Q HA 0.734 5.074 4.340 -0.000 0.000 0.248 63 Q C -0.245 175.602 176.000 -0.254 0.000 0.915 63 Q CA -0.590 55.067 55.803 -0.243 0.000 0.900 63 Q CB 0.956 29.540 28.738 -0.257 0.000 1.229 63 Q HN 0.373 nan 8.270 nan 0.000 0.439 64 L N 1.330 122.284 121.223 -0.448 0.000 2.333 64 L HA 0.567 4.907 4.340 -0.000 0.000 0.280 64 L C -1.108 175.523 176.870 -0.399 0.000 1.004 64 L CA 0.063 54.639 54.840 -0.441 0.000 0.820 64 L CB 2.022 43.885 42.059 -0.326 0.000 1.247 64 L HN 0.604 nan 8.230 nan 0.000 0.416 65 T N 3.343 117.815 114.554 -0.137 0.000 2.856 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 65 T C -1.410 173.402 174.700 0.186 0.000 1.008 65 T CA -0.077 62.066 62.100 0.073 0.000 0.997 65 T CB 0.922 69.853 68.868 0.106 0.000 0.992 65 T HN 0.483 nan 8.240 nan 0.000 0.454 66 W N 1.842 123.160 121.300 0.030 0.000 2.538 66 W HA 0.672 5.332 4.660 -0.000 0.000 0.322 66 W C -0.444 176.135 176.519 0.100 0.000 1.028 66 W CA -0.745 56.650 57.345 0.083 0.000 1.228 66 W CB 1.293 30.825 29.460 0.119 0.000 1.356 66 W HN 0.795 nan 8.180 nan 0.000 0.452 67 A N 5.337 128.282 122.820 0.209 0.000 2.303 67 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 67 A C 0.090 177.794 177.584 0.200 0.000 1.192 67 A CA -0.863 51.277 52.037 0.172 0.000 0.821 67 A CB 0.775 19.820 19.000 0.076 0.000 1.188 67 A HN 0.597 nan 8.150 nan 0.000 0.492 68 R N 1.780 122.398 120.500 0.198 0.000 2.652 68 R HA 0.276 4.616 4.340 -0.000 0.000 0.271 68 R C -1.141 175.137 176.300 -0.036 0.000 1.129 68 R CA 0.124 56.257 56.100 0.055 0.000 1.200 68 R CB 0.185 30.512 30.300 0.044 0.000 1.146 68 R HN 0.847 nan 8.270 nan 0.000 0.581 69 H N -1.256 117.623 119.070 -0.319 0.000 2.696 69 H HA 0.311 4.867 4.556 -0.000 0.000 0.221 69 H C -0.989 174.159 175.328 -0.300 0.000 1.399 69 H CA 0.778 56.662 56.048 -0.273 0.000 1.408 69 H CB -0.100 29.490 29.762 -0.287 0.000 1.853 69 H HN 1.174 nan 8.280 nan 0.000 0.546 70 G N 2.196 110.830 108.800 -0.276 0.000 3.444 70 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.685 70 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.685 70 G C -0.689 174.082 174.900 -0.216 0.000 1.145 70 G CA -0.646 44.326 45.100 -0.214 0.000 0.973 70 G HN 0.426 nan 8.290 nan 0.000 0.525 71 E N 1.505 121.622 120.200 -0.138 0.000 1.842 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 71 E C 0.516 177.069 176.600 -0.079 0.000 1.171 71 E CA -0.017 56.317 56.400 -0.110 0.000 1.127 71 E CB -0.346 29.309 29.700 -0.074 0.000 1.100 71 E HN 0.404 nan 8.360 nan 0.000 0.456 72 S N 2.972 118.616 115.700 -0.094 0.000 2.642 72 S HA 0.514 4.984 4.470 -0.000 0.000 0.309 72 S C 0.262 174.836 174.600 -0.044 0.000 1.125 72 S CA -0.198 57.970 58.200 -0.054 0.000 1.055 72 S CB 1.021 64.191 63.200 -0.051 0.000 1.157 72 S HN 0.477 nan 8.310 nan 0.000 0.513 73 G N 1.411 110.193 108.800 -0.029 0.000 4.740 73 G HA2 0.405 4.365 3.960 -0.000 0.000 0.290 73 G HA3 0.405 4.365 3.960 -0.000 0.000 0.290 73 G C -0.019 174.872 174.900 -0.014 0.000 1.333 73 G CA -0.732 44.353 45.100 -0.025 0.000 0.923 73 G HN 0.574 nan 8.290 nan 0.000 0.559 74 S N -0.513 115.181 115.700 -0.009 0.000 2.569 74 S HA 0.514 4.984 4.470 -0.000 0.000 0.215 74 S C -0.301 174.302 174.600 0.005 0.000 1.096 74 S CA -0.731 57.463 58.200 -0.010 0.000 1.183 74 S CB -0.214 62.975 63.200 -0.018 0.000 1.324 74 S HN 0.695 nan 8.310 nan 0.000 0.421 75 M N -1.152 118.460 119.600 0.021 0.000 2.322 75 M HA 0.911 5.391 4.480 -0.000 0.000 0.285 75 M C -1.124 175.222 176.300 0.077 0.000 1.119 75 M CA -0.748 54.581 55.300 0.047 0.000 0.953 75 M CB 1.542 34.166 32.600 0.040 0.000 1.701 75 M HN 0.341 nan 8.290 nan 0.000 0.479 76 A N 2.336 125.228 122.820 0.121 0.000 3.411 76 A HA 0.629 4.949 4.320 -0.000 0.000 0.238 76 A C -1.420 176.301 177.584 0.228 0.000 1.140 76 A CA -0.491 51.647 52.037 0.168 0.000 0.980 76 A CB 0.327 19.435 19.000 0.180 0.000 1.371 76 A HN 0.745 nan 8.150 nan 0.000 0.700 77 V N 0.773 120.807 119.914 0.200 0.000 2.513 77 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 77 V C -0.333 175.877 176.094 0.192 0.000 1.035 77 V CA -0.532 61.889 62.300 0.201 0.000 0.889 77 V CB 1.666 33.556 31.823 0.113 0.000 0.988 77 V HN 0.678 nan 8.190 nan 0.000 0.440 78 F N 5.423 125.349 119.950 -0.041 0.000 2.368 78 F HA 0.560 5.088 4.527 0.000 0.000 0.362 78 F C -0.174 175.470 175.800 -0.260 0.000 1.137 78 F CA -0.013 57.689 58.000 -0.496 0.000 1.161 78 F CB 0.094 38.476 39.000 -1.030 0.000 1.265 78 F HN 0.661 nan 8.300 nan 0.000 0.530 79 H N 4.307 122.910 119.070 -0.779 0.000 2.622 79 H HA 0.431 4.987 4.556 -0.000 0.000 0.363 79 H C -1.281 173.556 175.328 -0.818 0.000 1.151 79 H CA -0.538 55.067 56.048 -0.738 0.000 1.184 79 H CB 1.614 31.174 29.762 -0.336 0.000 1.643 79 H HN 0.709 nan 8.280 nan 0.000 0.531 80 Q N 3.587 122.588 119.800 -1.331 0.000 2.786 80 Q HA 0.219 4.559 4.340 -0.000 0.000 0.240 80 Q C -0.437 175.163 176.000 -0.667 0.000 0.928 80 Q CA -0.260 55.026 55.803 -0.861 0.000 0.721 80 Q CB 1.183 29.408 28.738 -0.854 0.000 1.318 80 Q HN 0.901 nan 8.270 nan 0.000 0.474 81 T N 1.003 115.307 114.554 -0.415 0.000 2.818 81 T HA 0.008 4.358 4.350 -0.000 0.000 0.246 81 T C 1.041 175.667 174.700 -0.123 0.000 1.036 81 T CA 0.822 62.793 62.100 -0.214 0.000 1.160 81 T CB 0.277 69.114 68.868 -0.052 0.000 0.869 81 T HN 0.371 nan 8.240 nan 0.000 0.419 82 Q N -0.270 119.483 119.800 -0.078 0.000 2.474 82 Q HA 0.300 4.640 4.340 -0.000 0.000 0.191 82 Q C 1.127 177.109 176.000 -0.031 0.000 0.700 82 Q CA 0.233 56.014 55.803 -0.036 0.000 0.849 82 Q CB -0.277 28.459 28.738 -0.003 0.000 1.232 82 Q HN 0.432 nan 8.270 nan 0.000 0.563 83 G N 3.099 111.891 108.800 -0.014 0.000 2.353 83 G HA2 0.462 4.422 3.960 -0.000 0.000 0.284 83 G HA3 0.462 4.422 3.960 -0.000 0.000 0.284 83 G C -2.519 172.377 174.900 -0.008 0.000 1.172 83 G CA -0.781 44.325 45.100 0.011 0.000 0.854 83 G HN -0.056 nan 8.290 nan 0.000 0.485 84 P HA 0.134 nan 4.420 nan 0.000 0.262 84 P C -0.164 177.192 177.300 0.094 0.000 1.199 84 P CA 0.159 63.262 63.100 0.004 0.000 0.763 84 P CB 1.141 32.938 31.700 0.161 0.000 0.790 85 S N 3.285 118.975 115.700 -0.018 0.000 2.433 85 S HA 0.384 4.854 4.470 -0.000 0.000 0.310 85 S C -0.952 173.763 174.600 0.192 0.000 1.097 85 S CA -0.554 57.715 58.200 0.114 0.000 1.103 85 S CB -0.076 63.159 63.200 0.058 0.000 0.992 85 S HN 0.177 nan 8.310 nan 0.000 0.469 86 Y N 3.520 123.969 120.300 0.249 0.000 2.600 86 Y HA 0.258 4.808 4.550 -0.000 0.000 0.351 86 Y C 1.060 177.066 175.900 0.177 0.000 1.042 86 Y CA -0.092 58.192 58.100 0.307 0.000 1.333 86 Y CB 0.602 39.139 38.460 0.128 0.000 1.172 86 Y HN 0.596 nan 8.280 nan 0.000 0.517 87 S N 2.581 118.441 115.700 0.267 0.000 2.510 87 S HA 0.029 4.499 4.470 -0.000 0.000 0.279 87 S C 0.230 174.947 174.600 0.196 0.000 1.284 87 S CA -0.757 57.552 58.200 0.181 0.000 1.059 87 S CB 0.220 63.496 63.200 0.126 0.000 0.901 87 S HN 0.597 nan 8.310 nan 0.000 0.491 88 E N 3.225 123.511 120.200 0.144 0.000 1.909 88 E HA 0.080 4.430 4.350 -0.000 0.000 0.253 88 E C -0.638 176.034 176.600 0.121 0.000 1.268 88 E CA 0.444 56.920 56.400 0.126 0.000 0.999 88 E CB -0.210 29.538 29.700 0.081 0.000 1.072 88 E HN 0.409 nan 8.360 nan 0.000 0.428 89 S N 3.718 119.507 115.700 0.149 0.000 2.395 89 S HA 0.236 4.706 4.470 -0.000 0.000 0.207 89 S C 0.654 175.311 174.600 0.095 0.000 1.454 89 S CA -0.751 57.521 58.200 0.120 0.000 1.211 89 S CB 0.173 63.460 63.200 0.145 0.000 1.093 89 S HN 0.352 nan 8.310 nan 0.000 0.472 90 K N 2.110 122.542 120.400 0.054 0.000 2.242 90 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 90 K C 0.712 177.304 176.600 -0.013 0.000 1.045 90 K CA 1.374 57.663 56.287 0.003 0.000 0.930 90 K CB -0.096 32.400 32.500 -0.006 0.000 0.726 90 K HN 0.518 nan 8.250 nan 0.000 0.462 91 R N 0.874 121.383 120.500 0.016 0.000 4.496 91 R HA 0.277 4.617 4.340 -0.000 0.000 0.211 91 R C -0.655 175.602 176.300 -0.072 0.000 1.738 91 R CA 0.004 56.111 56.100 0.012 0.000 1.528 91 R CB -0.123 30.206 30.300 0.049 0.000 1.414 91 R HN 0.020 nan 8.270 nan 0.000 0.812 92 L N 0.061 121.209 121.223 -0.126 0.000 2.393 92 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 92 L C -0.559 176.088 176.870 -0.371 0.000 1.002 92 L CA -0.796 53.875 54.840 -0.281 0.000 0.818 92 L CB 2.809 44.710 42.059 -0.263 0.000 1.369 92 L HN 0.306 nan 8.230 nan 0.000 0.412 93 E N 2.271 122.131 120.200 -0.566 0.000 2.241 93 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 93 E C -1.889 174.489 176.600 -0.370 0.000 0.882 93 E CA -0.456 55.685 56.400 -0.432 0.000 0.769 93 E CB 1.412 30.857 29.700 -0.424 0.000 1.185 93 E HN 0.405 nan 8.360 nan 0.000 0.415 94 F N 3.735 123.586 119.950 -0.166 0.000 2.426 94 F HA 0.351 4.878 4.527 -0.000 0.000 0.348 94 F C 0.103 175.799 175.800 -0.173 0.000 1.124 94 F CA -1.214 56.598 58.000 -0.313 0.000 1.008 94 F CB 1.764 40.594 39.000 -0.283 0.000 1.139 94 F HN 0.210 nan 8.300 nan 0.000 0.452 95 V N 1.325 121.213 119.914 -0.043 0.000 2.320 95 V HA 0.876 4.996 4.120 -0.000 0.000 0.268 95 V C -0.471 175.591 176.094 -0.053 0.000 1.021 95 V CA -0.558 61.724 62.300 -0.030 0.000 0.813 95 V CB 0.459 32.259 31.823 -0.038 0.000 1.054 95 V HN 0.794 nan 8.190 nan 0.000 0.444 96 A N 3.059 125.877 122.820 -0.003 0.000 2.475 96 A HA 0.939 5.259 4.320 -0.000 0.000 0.301 96 A C 0.285 177.891 177.584 0.036 0.000 1.059 96 A CA -0.360 51.681 52.037 0.007 0.000 0.710 96 A CB 1.916 20.926 19.000 0.018 0.000 1.288 96 A HN 1.905 nan 8.150 nan 0.000 0.408 97 A N 1.733 124.575 122.820 0.036 0.000 3.030 97 A HA 0.444 4.764 4.320 -0.000 0.000 0.273 97 A C 0.785 178.394 177.584 0.041 0.000 1.841 97 A CA 0.225 52.286 52.037 0.041 0.000 1.479 97 A CB -0.908 18.117 19.000 0.042 0.000 1.048 97 A HN 0.736 nan 8.150 nan 0.000 0.612 98 R N 1.324 121.850 120.500 0.042 0.000 2.596 98 R HA 0.481 4.821 4.340 -0.000 0.000 0.216 98 R C 1.719 178.038 176.300 0.032 0.000 1.348 98 R CA 0.007 56.126 56.100 0.032 0.000 1.009 98 R CB -0.202 30.115 30.300 0.029 0.000 1.947 98 R HN 0.831 nan 8.270 nan 0.000 0.526 99 L N -2.913 118.323 121.223 0.022 0.000 5.321 99 L HA -0.293 4.047 4.340 -0.000 0.000 0.455 99 L C 0.841 177.731 176.870 0.032 0.000 1.009 99 L CA 2.423 57.278 54.840 0.025 0.000 0.944 99 L CB -2.794 39.284 42.059 0.031 0.000 1.536 99 L HN 0.631 nan 8.230 nan 0.000 0.777 100 G N -0.314 108.509 108.800 0.039 0.000 2.766 100 G HA2 0.693 4.653 3.960 -0.000 0.000 0.206 100 G HA3 0.693 4.653 3.960 -0.000 0.000 0.206 100 G C 0.189 175.130 174.900 0.069 0.000 2.072 100 G CA 1.674 46.805 45.100 0.052 0.000 0.798 100 G HN 1.436 nan 8.290 nan 0.000 0.703 101 A N -2.168 120.695 122.820 0.072 0.000 2.490 101 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 101 A C -0.257 177.372 177.584 0.075 0.000 1.047 101 A CA 0.569 52.657 52.037 0.084 0.000 0.632 101 A CB 0.170 19.279 19.000 0.182 0.000 1.323 101 A HN 0.558 nan 8.150 nan 0.000 0.448 102 E N -0.852 119.391 120.200 0.072 0.000 3.952 102 E HA 0.358 4.708 4.350 -0.000 0.000 0.223 102 E C 0.142 176.790 176.600 0.080 0.000 1.295 102 E CA -0.382 56.062 56.400 0.073 0.000 1.670 102 E CB -0.098 29.641 29.700 0.065 0.000 1.588 102 E HN 0.368 nan 8.360 nan 0.000 0.664 103 L N 0.368 121.637 121.223 0.075 0.000 2.836 103 L HA 0.485 4.825 4.340 -0.000 0.000 0.216 103 L C 0.449 177.379 176.870 0.101 0.000 1.861 103 L CA -0.826 54.054 54.840 0.065 0.000 2.145 103 L CB -0.838 41.244 42.059 0.039 0.000 2.671 103 L HN 0.042 nan 8.230 nan 0.000 0.594 104 R N 1.604 122.201 120.500 0.163 0.000 2.272 104 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 104 R C -0.959 175.502 176.300 0.268 0.000 1.117 104 R CA -0.129 56.122 56.100 0.252 0.000 0.966 104 R CB -0.730 29.809 30.300 0.398 0.000 1.049 104 R HN 0.354 nan 8.270 nan 0.000 0.477 105 D N 1.394 121.886 120.400 0.154 0.000 3.068 105 D HA 0.211 4.851 4.640 -0.000 0.000 0.327 105 D C -0.074 176.167 176.300 -0.099 0.000 1.361 105 D CA -0.140 53.915 54.000 0.092 0.000 0.877 105 D CB 0.726 41.660 40.800 0.223 0.000 1.088 105 D HN 0.448 nan 8.370 nan 0.000 0.489 106 A N 0.174 122.966 122.820 -0.048 0.000 2.386 106 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 106 A C 0.443 177.845 177.584 -0.303 0.000 1.082 106 A CA -0.110 51.835 52.037 -0.155 0.000 0.789 106 A CB 0.569 19.488 19.000 -0.135 0.000 1.025 106 A HN 0.171 nan 8.150 nan 0.000 0.490 107 S N 0.547 116.045 115.700 -0.337 0.000 2.473 107 S HA 0.622 5.092 4.470 -0.000 0.000 0.307 107 S C -0.711 173.598 174.600 -0.486 0.000 1.094 107 S CA -0.369 57.615 58.200 -0.360 0.000 1.070 107 S CB 0.996 64.056 63.200 -0.232 0.000 1.019 107 S HN 0.509 nan 8.310 nan 0.000 0.480 108 L N 2.395 123.254 121.223 -0.607 0.000 2.332 108 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 108 L C 0.104 176.698 176.870 -0.460 0.000 1.016 108 L CA -0.402 54.035 54.840 -0.670 0.000 0.809 108 L CB 1.286 42.635 42.059 -1.183 0.000 1.280 108 L HN 0.596 nan 8.230 nan 0.000 0.447 109 R N 1.328 121.562 120.500 -0.444 0.000 2.584 109 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 109 R C -1.622 174.342 176.300 -0.560 0.000 1.046 109 R CA -0.457 55.364 56.100 -0.465 0.000 0.906 109 R CB 1.466 31.468 30.300 -0.498 0.000 1.215 109 R HN 0.604 nan 8.270 nan 0.000 0.449 110 M N 6.571 125.912 119.600 -0.431 0.000 2.065 110 M HA 0.364 4.844 4.480 -0.000 0.000 0.332 110 M C -1.496 174.701 176.300 -0.172 0.000 0.988 110 M CA -0.471 54.644 55.300 -0.308 0.000 0.944 110 M CB 0.621 33.116 32.600 -0.176 0.000 1.357 110 M HN 0.445 nan 8.290 nan 0.000 0.388 111 F N 0.019 119.946 119.950 -0.038 0.000 2.556 111 F HA 1.023 5.550 4.527 -0.000 0.000 0.314 111 F C -0.071 175.714 175.800 -0.023 0.000 1.106 111 F CA -0.876 57.112 58.000 -0.021 0.000 0.911 111 F CB 1.667 40.657 39.000 -0.018 0.000 1.190 111 F HN 0.508 nan 8.300 nan 0.000 0.448 112 G N 1.680 110.631 108.800 0.252 0.000 2.348 112 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 112 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 112 G C -1.604 173.353 174.900 0.095 0.000 1.258 112 G CA -0.928 44.279 45.100 0.179 0.000 0.868 112 G HN 0.624 nan 8.290 nan 0.000 0.488 113 L N 0.449 121.713 121.223 0.068 0.000 3.069 113 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 113 L C 1.221 178.124 176.870 0.055 0.000 1.201 113 L CA -0.244 54.640 54.840 0.073 0.000 1.015 113 L CB 0.548 42.634 42.059 0.046 0.000 1.371 113 L HN 0.420 nan 8.230 nan 0.000 0.574 114 R N 0.720 121.250 120.500 0.050 0.000 2.679 114 R HA 0.219 4.559 4.340 -0.000 0.000 0.269 114 R C -0.116 176.213 176.300 0.049 0.000 1.076 114 R CA -0.169 55.955 56.100 0.040 0.000 1.160 114 R CB 1.113 31.435 30.300 0.036 0.000 1.054 114 R HN -0.091 nan 8.270 nan 0.000 0.507 115 V N 4.941 124.879 119.914 0.040 0.000 2.070 115 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 115 V C 0.372 176.507 176.094 0.068 0.000 1.472 115 V CA 0.507 62.838 62.300 0.051 0.000 1.453 115 V CB -0.522 31.322 31.823 0.036 0.000 1.503 115 V HN 0.515 nan 8.190 nan 0.000 0.501 116 E N 3.785 124.038 120.200 0.089 0.000 1.972 116 E HA 0.096 4.446 4.350 -0.000 0.000 0.292 116 E C 0.304 176.995 176.600 0.151 0.000 1.193 116 E CA -0.111 56.353 56.400 0.107 0.000 1.228 116 E CB 0.297 30.067 29.700 0.118 0.000 1.167 116 E HN 0.833 nan 8.360 nan 0.000 0.479 117 D N 0.754 121.229 120.400 0.124 0.000 2.406 117 D HA 0.221 4.861 4.640 -0.000 0.000 0.288 117 D C 0.016 176.397 176.300 0.135 0.000 1.186 117 D CA -0.418 53.675 54.000 0.157 0.000 1.098 117 D CB 0.533 41.411 40.800 0.129 0.000 1.160 117 D HN 0.011 nan 8.370 nan 0.000 0.561 118 E N -2.002 118.282 120.200 0.140 0.000 2.317 118 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 118 E C 0.040 176.650 176.600 0.017 0.000 0.885 118 E CA -0.530 55.927 56.400 0.095 0.000 0.760 118 E CB 2.060 31.959 29.700 0.330 0.000 1.227 118 E HN 0.758 nan 8.360 nan 0.000 0.434 119 G N 1.605 110.317 108.800 -0.146 0.000 2.525 119 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.248 119 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.248 119 G C -0.436 174.189 174.900 -0.458 0.000 1.238 119 G CA -0.271 44.688 45.100 -0.235 0.000 0.926 119 G HN 1.181 nan 8.290 nan 0.000 0.574 120 S N -2.491 112.994 115.700 -0.359 0.000 2.663 120 S HA 0.642 5.112 4.470 -0.000 0.000 0.264 120 S C -1.508 172.875 174.600 -0.363 0.000 1.112 120 S CA -0.639 57.385 58.200 -0.293 0.000 0.823 120 S CB 1.504 64.251 63.200 -0.755 0.000 1.111 120 S HN 1.532 nan 8.310 nan 0.000 0.476 121 Y N 0.364 120.757 120.300 0.154 0.000 2.553 121 Y HA 0.745 5.295 4.550 -0.000 0.000 0.347 121 Y C 0.446 176.308 175.900 -0.064 0.000 1.019 121 Y CA -0.406 57.771 58.100 0.129 0.000 1.032 121 Y CB 2.517 41.159 38.460 0.303 0.000 1.284 121 Y HN 1.025 nan 8.280 nan 0.000 0.466 122 T N -1.901 112.640 114.554 -0.022 0.000 2.926 122 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 122 T C -1.336 172.947 174.700 -0.696 0.000 1.054 122 T CA -0.823 61.127 62.100 -0.250 0.000 1.015 122 T CB 1.688 70.485 68.868 -0.118 0.000 1.167 122 T HN 0.790 nan 8.240 nan 0.000 0.526 123 c N 3.555 121.784 118.600 -0.618 0.000 2.789 123 c HA 0.665 5.235 4.570 -0.000 0.000 0.324 123 c C -0.908 173.041 174.090 -0.234 0.000 1.042 123 c CA -0.865 54.986 56.329 -0.797 0.000 1.396 123 c CB -1.476 40.536 42.510 -0.831 0.000 1.870 123 c HN 0.970 nan 8.230 nan 0.000 0.470 124 L N 2.593 123.695 121.223 -0.201 0.000 2.341 124 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 124 L C -0.956 175.897 176.870 -0.028 0.000 1.005 124 L CA -0.303 54.550 54.840 0.022 0.000 0.818 124 L CB 1.082 43.149 42.059 0.013 0.000 1.259 124 L HN 0.284 nan 8.230 nan 0.000 0.418 125 F N 1.708 121.656 119.950 -0.003 0.000 2.509 125 F HA 0.832 5.359 4.527 -0.000 0.000 0.334 125 F C 0.274 176.077 175.800 0.005 0.000 1.060 125 F CA -0.937 57.067 58.000 0.007 0.000 0.997 125 F CB 2.058 41.060 39.000 0.003 0.000 1.271 125 F HN 0.385 nan 8.300 nan 0.000 0.488 126 V N -1.372 118.654 119.914 0.188 0.000 2.823 126 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 126 V C -0.750 175.399 176.094 0.092 0.000 1.072 126 V CA -0.646 61.717 62.300 0.105 0.000 0.937 126 V CB 1.444 33.301 31.823 0.057 0.000 1.013 126 V HN 0.775 nan 8.190 nan 0.000 0.430 127 T N 1.778 116.378 114.554 0.077 0.000 2.956 127 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 127 T C 0.031 174.812 174.700 0.134 0.000 1.151 127 T CA -0.297 61.868 62.100 0.108 0.000 1.024 127 T CB 2.154 71.081 68.868 0.099 0.000 1.140 127 T HN 0.597 nan 8.240 nan 0.000 0.473 128 F N 1.810 121.798 119.950 0.064 0.000 2.060 128 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 128 F C -0.900 174.924 175.800 0.039 0.000 1.120 128 F CA 0.567 58.601 58.000 0.056 0.000 1.205 128 F CB -0.495 38.547 39.000 0.070 0.000 0.986 128 F HN 0.445 nan 8.300 nan 0.000 0.470 129 P HA -0.098 nan 4.420 nan 0.000 0.291 129 P C -0.913 176.459 177.300 0.121 0.000 1.287 129 P CA -0.181 63.013 63.100 0.157 0.000 0.767 129 P CB 0.117 31.872 31.700 0.091 0.000 1.290 130 Q N 0.453 120.298 119.800 0.075 0.000 2.281 130 Q HA 0.315 4.655 4.340 -0.000 0.000 0.267 130 Q C 0.240 176.266 176.000 0.044 0.000 1.053 130 Q CA 0.724 56.559 55.803 0.054 0.000 0.905 130 Q CB -0.315 28.444 28.738 0.036 0.000 1.195 130 Q HN 0.768 nan 8.270 nan 0.000 0.398 131 G N 2.228 111.056 108.800 0.047 0.000 4.782 131 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.221 131 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.221 131 G C -0.299 174.640 174.900 0.065 0.000 0.706 131 G CA -0.335 44.790 45.100 0.042 0.000 1.108 131 G HN 0.462 nan 8.290 nan 0.000 0.722 132 S N 1.728 117.461 115.700 0.055 0.000 4.069 132 S HA 0.527 4.997 4.470 -0.000 0.000 0.192 132 S C 0.404 175.036 174.600 0.052 0.000 1.441 132 S CA -0.225 58.007 58.200 0.054 0.000 0.994 132 S CB -0.008 63.210 63.200 0.029 0.000 1.456 132 S HN 0.839 nan 8.310 nan 0.000 0.458 133 R N -0.667 119.879 120.500 0.076 0.000 2.825 133 R HA 0.516 4.856 4.340 -0.000 0.000 0.274 133 R C -1.544 174.813 176.300 0.094 0.000 1.026 133 R CA -0.361 55.776 56.100 0.062 0.000 0.867 133 R CB 0.399 30.719 30.300 0.034 0.000 1.268 133 R HN 0.212 nan 8.270 nan 0.000 0.491 134 S N -0.083 115.663 115.700 0.076 0.000 4.150 134 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 134 S C -1.804 172.815 174.600 0.031 0.000 1.004 134 S CA 0.155 58.401 58.200 0.076 0.000 1.234 134 S CB 0.775 64.113 63.200 0.230 0.000 1.818 134 S HN 0.573 nan 8.310 nan 0.000 0.499 135 V N 3.328 123.257 119.914 0.025 0.000 2.888 135 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 135 V C -1.929 174.143 176.094 -0.037 0.000 1.114 135 V CA -0.866 61.431 62.300 -0.005 0.000 0.940 135 V CB 2.001 33.824 31.823 -0.001 0.000 1.021 135 V HN 0.924 nan 8.190 nan 0.000 0.426 136 D N 5.241 125.616 120.400 -0.041 0.000 2.351 136 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 136 D C -0.656 175.646 176.300 0.003 0.000 1.137 136 D CA -0.038 53.926 54.000 -0.060 0.000 0.879 136 D CB 2.288 43.030 40.800 -0.097 0.000 1.181 136 D HN 0.353 nan 8.370 nan 0.000 0.448 137 I N 2.865 123.453 120.570 0.030 0.000 2.667 137 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 137 I C -1.604 174.649 176.117 0.227 0.000 1.267 137 I CA -0.419 60.946 61.300 0.108 0.000 1.055 137 I CB 1.531 39.548 38.000 0.029 0.000 1.294 137 I HN 0.591 nan 8.210 nan 0.000 0.429 138 W N 7.450 128.759 121.300 0.016 0.000 3.018 138 W HA 0.803 5.463 4.660 0.000 0.000 0.352 138 W C -1.800 174.766 176.519 0.078 0.000 1.230 138 W CA -0.615 56.779 57.345 0.081 0.000 1.162 138 W CB 1.305 30.791 29.460 0.044 0.000 1.483 138 W HN 0.629 nan 8.180 nan 0.000 0.584 139 L N -0.207 120.968 121.223 -0.080 0.000 2.951 139 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 139 L C 0.238 177.051 176.870 -0.096 0.000 0.840 139 L CA -0.848 53.681 54.840 -0.517 0.000 1.377 139 L CB 0.755 42.597 42.059 -0.361 0.000 1.599 139 L HN 0.517 nan 8.230 nan 0.000 0.447 140 R N -1.054 119.415 120.500 -0.052 0.000 2.603 140 R HA 0.536 4.876 4.340 -0.000 0.000 0.225 140 R C -0.089 176.266 176.300 0.092 0.000 1.300 140 R CA 0.337 56.452 56.100 0.025 0.000 1.075 140 R CB 1.196 31.483 30.300 -0.022 0.000 1.663 140 R HN 0.356 nan 8.270 nan 0.000 0.546 141 V N -1.309 118.645 119.914 0.066 0.000 4.905 141 V HA 0.169 4.289 4.120 -0.000 0.000 0.134 141 V C 0.113 176.197 176.094 -0.017 0.000 1.269 141 V CA -0.099 62.234 62.300 0.055 0.000 1.048 141 V CB -0.434 31.438 31.823 0.081 0.000 1.229 141 V HN 0.433 nan 8.190 nan 0.000 0.644 142 L N 1.668 122.881 121.223 -0.017 0.000 2.615 142 L HA 0.681 5.021 4.340 -0.000 0.000 0.155 142 L C 0.555 177.361 176.870 -0.107 0.000 1.194 142 L CA 0.518 55.319 54.840 -0.065 0.000 1.826 142 L CB -0.148 41.908 42.059 -0.005 0.000 2.324 142 L HN 0.468 nan 8.230 nan 0.000 0.520 143 A N 0.462 123.285 122.820 0.005 0.000 2.340 143 A HA 0.373 4.693 4.320 -0.000 0.000 0.297 143 A C -0.674 176.807 177.584 -0.172 0.000 1.195 143 A CA -0.552 51.404 52.037 -0.134 0.000 0.769 143 A CB 0.848 19.606 19.000 -0.403 0.000 1.163 143 A HN 0.482 nan 8.150 nan 0.000 0.472 144 K N 3.982 124.228 120.400 -0.257 0.000 2.237 144 K HA 0.535 4.855 4.320 -0.000 0.000 0.270 144 K C -2.468 174.010 176.600 -0.203 0.000 1.015 144 K CA -1.069 55.094 56.287 -0.206 0.000 0.949 144 K CB 0.882 33.584 32.500 0.336 0.000 0.976 144 K HN 0.443 nan 8.250 nan 0.000 0.472 145 P HA 0.283 nan 4.420 nan 0.000 0.304 145 P C -1.323 175.935 177.300 -0.071 0.000 1.310 145 P CA -0.629 62.392 63.100 -0.133 0.000 0.796 145 P CB 1.143 32.758 31.700 -0.143 0.000 1.297 146 Q N -0.058 119.697 119.800 -0.075 0.000 2.389 146 Q HA 0.502 4.842 4.340 -0.000 0.000 0.277 146 Q C -1.096 174.857 176.000 -0.078 0.000 1.082 146 Q CA -0.460 55.295 55.803 -0.081 0.000 0.810 146 Q CB 2.416 31.116 28.738 -0.062 0.000 1.374 146 Q HN 0.446 nan 8.270 nan 0.000 0.422 147 N N -0.405 118.241 118.700 -0.091 0.000 2.284 147 N HA 0.728 5.468 4.740 -0.000 0.000 0.289 147 N C -1.482 173.987 175.510 -0.069 0.000 1.179 147 N CA -0.326 52.675 53.050 -0.082 0.000 0.774 147 N CB 2.230 40.651 38.487 -0.109 0.000 1.548 147 N HN 0.345 nan 8.380 nan 0.000 0.473 148 T N -0.222 114.304 114.554 -0.046 0.000 2.853 148 T HA 0.810 5.160 4.350 -0.000 0.000 0.311 148 T C -1.397 173.306 174.700 0.004 0.000 1.307 148 T CA -0.681 61.405 62.100 -0.024 0.000 1.019 148 T CB 1.689 70.550 68.868 -0.012 0.000 1.264 148 T HN 0.535 nan 8.240 nan 0.000 0.497 149 A N 1.846 124.684 122.820 0.030 0.000 2.342 149 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 149 A C -0.619 177.019 177.584 0.090 0.000 1.125 149 A CA -0.828 51.264 52.037 0.093 0.000 0.785 149 A CB 0.824 19.900 19.000 0.126 0.000 1.221 149 A HN 0.879 nan 8.150 nan 0.000 0.463 150 E N 0.637 120.907 120.200 0.116 0.000 2.256 150 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 150 E C -1.742 174.903 176.600 0.074 0.000 0.877 150 E CA -0.882 55.561 56.400 0.072 0.000 0.757 150 E CB 2.186 31.913 29.700 0.045 0.000 1.183 150 E HN 0.469 nan 8.360 nan 0.000 0.418 151 V N 4.139 124.074 119.914 0.035 0.000 2.409 151 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 151 V C -1.350 174.728 176.094 -0.026 0.000 1.017 151 V CA 0.119 62.427 62.300 0.013 0.000 0.841 151 V CB 1.065 32.897 31.823 0.016 0.000 1.003 151 V HN 0.841 nan 8.190 nan 0.000 0.426 152 Q N 5.932 125.709 119.800 -0.038 0.000 2.776 152 Q HA 0.470 4.810 4.340 -0.000 0.000 0.289 152 Q C -2.129 173.833 176.000 -0.065 0.000 0.912 152 Q CA -0.905 54.860 55.803 -0.063 0.000 0.789 152 Q CB 2.144 30.839 28.738 -0.072 0.000 1.498 152 Q HN 0.762 nan 8.270 nan 0.000 0.408 153 K N -0.540 119.817 120.400 -0.070 0.000 1.884 153 K HA 0.691 5.011 4.320 -0.000 0.000 0.250 153 K C -0.224 176.329 176.600 -0.078 0.000 1.009 153 K CA -0.710 55.529 56.287 -0.080 0.000 0.925 153 K CB 0.310 32.765 32.500 -0.075 0.000 1.839 153 K HN 0.267 nan 8.250 nan 0.000 0.735 154 V N 2.057 121.923 119.914 -0.080 0.000 2.788 154 V HA -0.073 4.047 4.120 -0.000 0.000 0.307 154 V C 0.074 176.118 176.094 -0.084 0.000 1.069 154 V CA 0.382 62.638 62.300 -0.073 0.000 1.173 154 V CB 0.375 32.163 31.823 -0.058 0.000 0.925 154 V HN 0.522 nan 8.190 nan 0.000 0.492 155 Q N 3.635 123.383 119.800 -0.087 0.000 2.423 155 Q HA 0.360 4.700 4.340 -0.000 0.000 0.235 155 Q C -0.778 175.154 176.000 -0.113 0.000 1.100 155 Q CA -0.275 55.481 55.803 -0.078 0.000 0.908 155 Q CB 0.783 29.494 28.738 -0.044 0.000 1.312 155 Q HN 0.493 nan 8.270 nan 0.000 0.497 156 L N 2.983 124.157 121.223 -0.083 0.000 2.318 156 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 156 L C -0.531 176.327 176.870 -0.020 0.000 1.008 156 L CA 0.064 54.871 54.840 -0.055 0.000 0.846 156 L CB 1.790 43.820 42.059 -0.047 0.000 1.220 156 L HN 0.412 nan 8.230 nan 0.000 0.423 157 T N 2.481 117.030 114.554 -0.007 0.000 2.932 157 T HA 0.867 5.217 4.350 -0.000 0.000 0.289 157 T C -0.007 174.699 174.700 0.009 0.000 1.039 157 T CA -0.098 62.003 62.100 0.001 0.000 1.024 157 T CB 1.414 70.282 68.868 -0.000 0.000 1.090 157 T HN 0.696 nan 8.240 nan 0.000 0.496 158 G N 0.622 109.427 108.800 0.009 0.000 2.509 158 G HA2 0.627 4.587 3.960 -0.000 0.000 0.328 158 G HA3 0.627 4.587 3.960 -0.000 0.000 0.328 158 G C -0.595 174.311 174.900 0.009 0.000 1.194 158 G CA -0.837 44.267 45.100 0.008 0.000 0.967 158 G HN 0.893 nan 8.290 nan 0.000 0.488 159 E N -0.775 119.432 120.200 0.011 0.000 4.126 159 E HA 0.229 4.579 4.350 -0.000 0.000 0.198 159 E C -2.873 173.735 176.600 0.012 0.000 1.093 159 E CA -0.954 55.451 56.400 0.008 0.000 1.471 159 E CB 1.377 31.080 29.700 0.005 0.000 1.190 159 E HN 0.386 nan 8.360 nan 0.000 0.407 160 P HA 0.272 nan 4.420 nan 0.000 0.348 160 P C 0.314 177.638 177.300 0.040 0.000 1.239 160 P CA -0.396 62.729 63.100 0.042 0.000 0.783 160 P CB 0.455 32.200 31.700 0.074 0.000 1.515 161 V N -2.986 116.980 119.914 0.086 0.000 3.015 161 V HA -0.089 4.031 4.120 -0.000 0.000 0.268 161 V C -1.717 174.384 176.094 0.010 0.000 1.603 161 V CA 0.291 62.636 62.300 0.076 0.000 1.542 161 V CB -1.434 30.454 31.823 0.108 0.000 0.867 161 V HN 0.564 nan 8.190 nan 0.000 0.507 162 P HA 0.221 nan 4.420 nan 0.000 0.244 162 P C 0.152 177.428 177.300 -0.041 0.000 1.191 162 P CA 0.460 63.541 63.100 -0.032 0.000 0.829 162 P CB 0.510 32.185 31.700 -0.042 0.000 1.008 163 M N 0.001 119.580 119.600 -0.035 0.000 2.271 163 M HA 0.695 5.175 4.480 -0.000 0.000 0.285 163 M C -1.874 174.421 176.300 -0.009 0.000 1.059 163 M CA -1.063 54.228 55.300 -0.014 0.000 0.940 163 M CB 2.810 35.415 32.600 0.009 0.000 1.636 163 M HN -0.224 nan 8.290 nan 0.000 0.460 164 A N 4.978 127.763 122.820 -0.059 0.000 2.276 164 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 164 A C -0.605 177.071 177.584 0.154 0.000 1.235 164 A CA -0.554 51.464 52.037 -0.032 0.000 0.867 164 A CB 0.467 19.297 19.000 -0.283 0.000 1.137 164 A HN 0.948 nan 8.150 nan 0.000 0.527 165 R N 2.136 122.833 120.500 0.327 0.000 2.445 165 R HA 0.474 4.814 4.340 -0.000 0.000 0.308 165 R C -1.316 175.282 176.300 0.496 0.000 0.961 165 R CA -0.389 55.989 56.100 0.464 0.000 0.862 165 R CB 1.348 31.803 30.300 0.258 0.000 1.144 165 R HN 0.715 nan 8.270 nan 0.000 0.447 166 c N 6.513 125.421 118.600 0.512 0.000 2.170 166 c HA 0.322 4.892 4.570 -0.000 0.000 0.339 166 c C 0.171 174.302 174.090 0.068 0.000 1.056 166 c CA -0.529 55.861 56.329 0.101 0.000 1.535 166 c CB -0.230 42.001 42.510 -0.464 0.000 1.785 166 c HN 0.636 nan 8.230 nan 0.000 0.440 167 V N 5.574 125.533 119.914 0.075 0.000 2.637 167 V HA 0.438 4.558 4.120 -0.000 0.000 0.296 167 V C 0.382 176.479 176.094 0.004 0.000 1.046 167 V CA 0.803 63.139 62.300 0.060 0.000 1.066 167 V CB 1.809 33.667 31.823 0.059 0.000 0.968 167 V HN 0.854 nan 8.190 nan 0.000 0.483 168 S N 4.537 120.241 115.700 0.007 0.000 2.664 168 S HA 0.379 4.849 4.470 -0.000 0.000 0.262 168 S C -0.423 174.157 174.600 -0.033 0.000 1.229 168 S CA -0.323 57.863 58.200 -0.023 0.000 1.151 168 S CB 0.778 63.966 63.200 -0.021 0.000 1.054 168 S HN 1.048 nan 8.310 nan 0.000 0.483 169 T N 3.152 117.678 114.554 -0.047 0.000 2.767 169 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 169 T C 0.479 175.132 174.700 -0.078 0.000 0.973 169 T CA 0.825 62.885 62.100 -0.066 0.000 0.996 169 T CB 0.300 69.135 68.868 -0.055 0.000 0.927 169 T HN 1.586 nan 8.240 nan 0.000 0.456 170 G N 2.875 111.617 108.800 -0.096 0.000 2.799 170 G HA2 0.271 4.231 3.960 -0.000 0.000 0.271 170 G HA3 0.271 4.231 3.960 -0.000 0.000 0.271 170 G C 0.123 174.959 174.900 -0.106 0.000 1.067 170 G CA -0.310 44.733 45.100 -0.094 0.000 1.251 170 G HN 1.368 nan 8.290 nan 0.000 0.560 171 G N 0.816 109.557 108.800 -0.098 0.000 2.029 171 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 171 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 171 G C 0.440 175.326 174.900 -0.023 0.000 1.362 171 G CA 0.505 45.541 45.100 -0.107 0.000 1.226 171 G HN 0.801 nan 8.290 nan 0.000 0.599 172 R N 2.553 123.050 120.500 -0.005 0.000 2.094 172 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 172 R C -1.284 175.051 176.300 0.058 0.000 1.137 172 R CA 1.556 57.668 56.100 0.019 0.000 0.943 172 R CB -0.993 29.314 30.300 0.012 0.000 0.850 172 R HN 0.451 nan 8.270 nan 0.000 0.433 173 P HA 0.218 nan 4.420 nan 0.000 0.277 173 P C -2.626 174.776 177.300 0.170 0.000 1.354 173 P CA -1.670 61.501 63.100 0.118 0.000 0.891 173 P CB 0.771 32.527 31.700 0.094 0.000 1.058 174 P HA 0.020 nan 4.420 nan 0.000 0.262 174 P C 0.095 177.475 177.300 0.132 0.000 1.182 174 P CA 0.359 63.514 63.100 0.093 0.000 0.761 174 P CB 0.320 32.054 31.700 0.057 0.000 0.795 175 A N 4.155 127.061 122.820 0.144 0.000 2.454 175 A HA 0.138 4.458 4.320 -0.000 0.000 0.260 175 A C 0.714 178.344 177.584 0.077 0.000 1.106 175 A CA -0.429 51.703 52.037 0.158 0.000 0.780 175 A CB -0.135 18.939 19.000 0.123 0.000 1.044 175 A HN 0.572 nan 8.150 nan 0.000 0.498 176 Q N 3.765 123.603 119.800 0.063 0.000 2.489 176 Q HA 0.151 4.491 4.340 -0.000 0.000 0.231 176 Q C -0.132 175.869 176.000 0.001 0.000 1.273 176 Q CA 0.150 55.970 55.803 0.027 0.000 0.898 176 Q CB -0.876 27.874 28.738 0.019 0.000 1.545 176 Q HN 0.670 nan 8.270 nan 0.000 0.538 177 I N 0.353 120.910 120.570 -0.021 0.000 2.533 177 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 177 I C -0.217 175.844 176.117 -0.094 0.000 1.109 177 I CA -0.317 60.930 61.300 -0.088 0.000 1.412 177 I CB 0.460 38.400 38.000 -0.100 0.000 1.396 177 I HN 0.373 nan 8.210 nan 0.000 0.543 178 T N 1.689 116.148 114.554 -0.158 0.000 2.930 178 T HA 0.352 4.702 4.350 -0.000 0.000 0.313 178 T C -1.120 173.468 174.700 -0.187 0.000 1.019 178 T CA -0.475 61.563 62.100 -0.104 0.000 1.004 178 T CB 0.354 69.196 68.868 -0.044 0.000 0.987 178 T HN 0.668 nan 8.240 nan 0.000 0.456 179 W N 4.706 125.949 121.300 -0.095 0.000 2.358 179 W HA 0.449 5.109 4.660 -0.000 0.000 0.307 179 W C 0.617 177.105 176.519 -0.051 0.000 1.203 179 W CA -0.222 57.060 57.345 -0.105 0.000 1.279 179 W CB 0.546 29.972 29.460 -0.056 0.000 1.264 179 W HN 0.915 nan 8.180 nan 0.000 0.474 180 H N 0.556 119.845 119.070 0.365 0.000 2.906 180 H HA 0.768 5.324 4.556 -0.000 0.000 0.337 180 H C 0.047 175.511 175.328 0.227 0.000 1.257 180 H CA -0.750 55.431 56.048 0.221 0.000 1.192 180 H CB 1.359 31.196 29.762 0.125 0.000 1.912 180 H HN 0.159 nan 8.280 nan 0.000 0.573 181 S N -0.627 115.309 115.700 0.392 0.000 3.972 181 S HA 0.230 4.700 4.470 -0.000 0.000 0.190 181 S C 0.073 174.754 174.600 0.136 0.000 1.204 181 S CA 0.431 58.780 58.200 0.248 0.000 1.285 181 S CB 0.485 63.761 63.200 0.126 0.000 1.849 181 S HN 0.669 nan 8.310 nan 0.000 0.762 182 D N -0.440 120.004 120.400 0.074 0.000 2.212 182 D HA 0.440 5.080 4.640 -0.000 0.000 0.311 182 D C 0.292 176.604 176.300 0.019 0.000 1.091 182 D CA 0.115 54.138 54.000 0.038 0.000 0.910 182 D CB 0.375 41.197 40.800 0.038 0.000 1.707 182 D HN 0.471 nan 8.370 nan 0.000 0.522 183 L N -0.768 120.467 121.223 0.021 0.000 2.216 183 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 183 L C 1.445 178.321 176.870 0.011 0.000 1.036 183 L CA -0.771 54.075 54.840 0.011 0.000 0.914 183 L CB 1.301 43.364 42.059 0.007 0.000 1.501 183 L HN -0.057 nan 8.230 nan 0.000 0.485 184 G N -0.825 107.978 108.800 0.006 0.000 3.061 184 G HA2 0.087 4.047 3.960 -0.000 0.000 0.208 184 G HA3 0.087 4.047 3.960 -0.000 0.000 0.208 184 G C 0.768 175.669 174.900 0.001 0.000 1.175 184 G CA 0.408 45.511 45.100 0.005 0.000 0.812 184 G HN 0.738 nan 8.290 nan 0.000 0.523 185 G N 0.009 108.809 108.800 -0.001 0.000 3.562 185 G HA2 0.294 4.254 3.960 -0.000 0.000 0.279 185 G HA3 0.294 4.254 3.960 -0.000 0.000 0.279 185 G C 0.868 175.757 174.900 -0.019 0.000 1.314 185 G CA -0.177 44.916 45.100 -0.012 0.000 1.189 185 G HN 0.365 nan 8.290 nan 0.000 0.562 186 M N 0.184 119.783 119.600 -0.003 0.000 2.718 186 M HA 0.246 4.726 4.480 -0.000 0.000 0.259 186 M C -1.631 174.666 176.300 -0.005 0.000 1.240 186 M CA -0.004 55.301 55.300 0.008 0.000 1.210 186 M CB 0.205 32.841 32.600 0.060 0.000 1.281 186 M HN -0.101 nan 8.290 nan 0.000 0.515 187 P HA -0.024 nan 4.420 nan 0.000 0.231 187 P C -1.442 175.837 177.300 -0.035 0.000 1.210 187 P CA 1.070 64.165 63.100 -0.009 0.000 1.332 187 P CB -0.515 31.182 31.700 -0.006 0.000 1.594 188 Q N 0.404 120.170 119.800 -0.056 0.000 3.335 188 Q HA 0.201 4.541 4.340 -0.000 0.000 0.185 188 Q C -0.887 175.025 176.000 -0.147 0.000 0.811 188 Q CA -0.143 55.597 55.803 -0.106 0.000 1.205 188 Q CB 0.414 29.088 28.738 -0.106 0.000 1.580 188 Q HN 0.185 nan 8.270 nan 0.000 0.587 189 T N -0.216 114.245 114.554 -0.154 0.000 3.337 189 T HA 0.396 4.746 4.350 -0.000 0.000 0.321 189 T C -1.293 173.290 174.700 -0.195 0.000 0.852 189 T CA -0.178 61.837 62.100 -0.142 0.000 1.242 189 T CB 0.933 69.813 68.868 0.019 0.000 0.979 189 T HN 0.270 nan 8.240 nan 0.000 0.508 190 S N 2.866 118.314 115.700 -0.420 0.000 2.617 190 S HA 0.655 5.125 4.470 -0.000 0.000 0.283 190 S C -0.591 173.801 174.600 -0.346 0.000 1.189 190 S CA -0.527 57.434 58.200 -0.399 0.000 1.036 190 S CB 1.529 64.418 63.200 -0.519 0.000 1.014 190 S HN 0.821 nan 8.310 nan 0.000 0.522 191 Q N 2.402 122.137 119.800 -0.109 0.000 2.365 191 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 191 Q C -1.573 174.515 176.000 0.147 0.000 1.061 191 Q CA -0.801 55.023 55.803 0.035 0.000 0.816 191 Q CB 1.762 30.525 28.738 0.042 0.000 1.325 191 Q HN 0.544 nan 8.270 nan 0.000 0.446 192 V N 6.424 126.478 119.914 0.234 0.000 2.427 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 192 V C -1.803 174.408 176.094 0.195 0.000 1.046 192 V CA -1.007 61.437 62.300 0.240 0.000 0.970 192 V CB 0.634 32.630 31.823 0.288 0.000 1.001 192 V HN 0.749 nan 8.190 nan 0.000 0.476 193 P HA 0.184 nan 4.420 nan 0.000 0.312 193 P C 0.158 177.579 177.300 0.202 0.000 1.307 193 P CA -0.258 62.932 63.100 0.150 0.000 0.738 193 P CB 0.718 32.489 31.700 0.119 0.000 1.422 194 G N -0.111 108.781 108.800 0.153 0.000 2.546 194 G HA2 0.457 4.417 3.960 -0.000 0.000 0.320 194 G HA3 0.457 4.417 3.960 -0.000 0.000 0.320 194 G C -0.443 174.566 174.900 0.182 0.000 0.984 194 G CA -0.539 44.634 45.100 0.122 0.000 1.183 194 G HN 0.397 nan 8.290 nan 0.000 0.443 195 F N 3.143 123.111 119.950 0.029 0.000 2.384 195 F HA 0.514 5.041 4.527 -0.000 0.000 0.359 195 F C 0.170 175.982 175.800 0.019 0.000 1.143 195 F CA -1.709 56.305 58.000 0.024 0.000 1.216 195 F CB 0.631 39.646 39.000 0.024 0.000 1.512 195 F HN 0.287 nan 8.300 nan 0.000 0.573 196 L N 3.114 124.295 121.223 -0.070 0.000 2.499 196 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 196 L C 0.497 177.286 176.870 -0.135 0.000 1.195 196 L CA 0.195 54.959 54.840 -0.128 0.000 0.882 196 L CB 0.965 42.998 42.059 -0.043 0.000 1.133 196 L HN 0.771 nan 8.230 nan 0.000 0.483 197 S N 2.989 118.585 115.700 -0.172 0.000 2.661 197 S HA 0.430 4.900 4.470 -0.000 0.000 0.265 197 S C 0.688 175.249 174.600 -0.065 0.000 1.225 197 S CA -0.175 57.956 58.200 -0.115 0.000 0.986 197 S CB 0.773 63.893 63.200 -0.133 0.000 1.008 197 S HN 1.093 nan 8.310 nan 0.000 0.565 198 G N 1.449 110.223 108.800 -0.043 0.000 2.477 198 G HA2 0.115 4.075 3.960 -0.000 0.000 0.290 198 G HA3 0.115 4.075 3.960 -0.000 0.000 0.290 198 G C 0.756 175.640 174.900 -0.027 0.000 0.700 198 G CA 0.969 46.052 45.100 -0.027 0.000 1.304 198 G HN 1.183 nan 8.290 nan 0.000 0.289 199 T N -0.488 114.054 114.554 -0.020 0.000 8.985 199 T HA -0.280 4.070 4.350 -0.000 0.000 0.339 199 T C 0.663 175.349 174.700 -0.023 0.000 1.929 199 T CA 1.500 63.591 62.100 -0.015 0.000 2.929 199 T CB -1.051 67.812 68.868 -0.009 0.000 2.454 199 T HN 0.901 nan 8.240 nan 0.000 1.140 200 V N 1.869 121.758 119.914 -0.041 0.000 2.540 200 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 200 V C 0.196 176.246 176.094 -0.074 0.000 1.035 200 V CA -0.330 61.939 62.300 -0.052 0.000 0.873 200 V CB 2.186 33.972 31.823 -0.062 0.000 0.992 200 V HN 0.372 nan 8.190 nan 0.000 0.428 201 T N 5.258 119.777 114.554 -0.060 0.000 2.909 201 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 201 T C -0.543 174.096 174.700 -0.101 0.000 1.005 201 T CA -0.145 61.912 62.100 -0.072 0.000 1.084 201 T CB 1.573 70.428 68.868 -0.021 0.000 0.975 201 T HN 0.611 nan 8.240 nan 0.000 0.509 202 V N 2.070 121.890 119.914 -0.156 0.000 2.789 202 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 202 V C -0.518 175.529 176.094 -0.079 0.000 1.073 202 V CA -0.193 62.005 62.300 -0.168 0.000 0.921 202 V CB 2.301 33.933 31.823 -0.317 0.000 1.009 202 V HN 1.036 nan 8.190 nan 0.000 0.426 203 T N 3.541 118.095 114.554 -0.000 0.000 2.841 203 T HA 0.726 5.076 4.350 -0.000 0.000 0.296 203 T C -1.284 173.484 174.700 0.113 0.000 1.166 203 T CA -0.267 61.885 62.100 0.086 0.000 1.007 203 T CB 1.990 70.902 68.868 0.073 0.000 1.253 203 T HN 0.888 nan 8.240 nan 0.000 0.511 204 S N 1.960 117.765 115.700 0.175 0.000 2.706 204 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 204 S C -1.481 173.300 174.600 0.301 0.000 1.163 204 S CA -0.549 57.781 58.200 0.217 0.000 1.042 204 S CB 1.106 64.452 63.200 0.244 0.000 1.079 204 S HN 0.714 nan 8.310 nan 0.000 0.474 205 L N 5.849 127.221 121.223 0.249 0.000 2.289 205 L HA 0.781 5.121 4.340 -0.000 0.000 0.285 205 L C -0.830 176.401 176.870 0.601 0.000 1.049 205 L CA 0.020 55.033 54.840 0.288 0.000 0.804 205 L CB 0.355 42.503 42.059 0.148 0.000 1.195 205 L HN 0.774 nan 8.230 nan 0.000 0.428 206 W N 6.392 127.903 121.300 0.352 0.000 3.107 206 W HA 0.708 5.368 4.660 -0.000 0.000 0.331 206 W C -1.658 174.838 176.519 -0.039 0.000 1.204 206 W CA -1.322 56.157 57.345 0.223 0.000 1.184 206 W CB 0.843 30.380 29.460 0.128 0.000 1.421 206 W HN 0.602 nan 8.180 nan 0.000 0.544 207 I N 0.652 121.206 120.570 -0.026 0.000 2.827 207 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 207 I C -0.171 175.906 176.117 -0.066 0.000 1.235 207 I CA -1.549 59.601 61.300 -0.251 0.000 1.021 207 I CB 2.196 39.805 38.000 -0.651 0.000 1.259 207 I HN 0.645 nan 8.210 nan 0.000 0.427 208 L N 5.917 127.131 121.223 -0.014 0.000 3.295 208 L HA -0.134 4.206 4.340 -0.000 0.000 0.686 208 L C 0.026 176.810 176.870 -0.143 0.000 1.088 208 L CA 0.549 55.367 54.840 -0.037 0.000 1.255 208 L CB -0.508 41.560 42.059 0.015 0.000 1.713 208 L HN 1.309 nan 8.230 nan 0.000 0.868 209 V N 1.712 121.552 119.914 -0.124 0.000 5.195 209 V HA -0.216 3.904 4.120 -0.000 0.000 0.361 209 V C -1.346 174.721 176.094 -0.045 0.000 0.690 209 V CA 0.334 62.580 62.300 -0.090 0.000 1.388 209 V CB -1.030 30.718 31.823 -0.124 0.000 1.652 209 V HN 0.666 nan 8.190 nan 0.000 0.461 210 P HA -0.037 nan 4.420 nan 0.000 0.212 210 P C 0.719 178.011 177.300 -0.012 0.000 1.027 210 P CA 1.795 64.887 63.100 -0.012 0.000 0.913 210 P CB 0.118 31.811 31.700 -0.012 0.000 0.573 211 S N -3.160 112.533 115.700 -0.011 0.000 2.536 211 S HA 0.602 5.072 4.470 -0.000 0.000 0.298 211 S C 0.203 174.799 174.600 -0.005 0.000 1.083 211 S CA 0.461 58.657 58.200 -0.007 0.000 0.995 211 S CB 0.837 64.036 63.200 -0.001 0.000 1.058 211 S HN 0.542 nan 8.310 nan 0.000 0.488 212 S N 3.023 118.721 115.700 -0.002 0.000 6.227 212 S HA -0.031 4.439 4.470 -0.000 0.000 0.066 212 S C 0.312 174.920 174.600 0.013 0.000 1.240 212 S CA 0.418 58.621 58.200 0.006 0.000 1.264 212 S CB -0.950 62.255 63.200 0.008 0.000 1.321 212 S HN 0.653 nan 8.310 nan 0.000 0.472 213 Q N 0.512 120.320 119.800 0.013 0.000 1.618 213 Q HA 0.448 4.788 4.340 -0.000 0.000 0.147 213 Q C 0.342 176.354 176.000 0.019 0.000 0.403 213 Q CA 0.669 56.485 55.803 0.022 0.000 0.687 213 Q CB 0.303 29.055 28.738 0.022 0.000 0.812 213 Q HN 0.570 nan 8.270 nan 0.000 0.189 214 V N 2.633 122.556 119.914 0.016 0.000 3.524 214 V HA -0.163 3.957 4.120 -0.000 0.000 0.303 214 V C 1.289 177.392 176.094 0.015 0.000 1.130 214 V CA 1.521 63.831 62.300 0.018 0.000 1.225 214 V CB 0.711 32.543 31.823 0.015 0.000 1.056 214 V HN 0.692 nan 8.190 nan 0.000 0.495 215 D N 1.311 121.721 120.400 0.018 0.000 2.098 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.207 215 D C 1.225 177.531 176.300 0.010 0.000 0.979 215 D CA 2.435 56.445 54.000 0.016 0.000 0.878 215 D CB -0.157 40.655 40.800 0.020 0.000 1.028 215 D HN 0.887 nan 8.370 nan 0.000 0.452 216 G N -1.309 107.501 108.800 0.016 0.000 3.859 216 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.220 216 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.220 216 G C -0.244 174.671 174.900 0.024 0.000 0.892 216 G CA -0.288 44.823 45.100 0.020 0.000 0.858 216 G HN 0.317 nan 8.290 nan 0.000 0.625 217 K N 0.662 121.078 120.400 0.026 0.000 2.203 217 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 217 K C -0.241 176.392 176.600 0.054 0.000 0.944 217 K CA -0.707 55.601 56.287 0.035 0.000 0.829 217 K CB 1.834 34.352 32.500 0.030 0.000 1.125 217 K HN 0.037 nan 8.250 nan 0.000 0.430 218 Q N 1.732 121.571 119.800 0.066 0.000 3.184 218 Q HA 0.053 4.393 4.340 -0.000 0.000 0.288 218 Q C -0.363 175.719 176.000 0.137 0.000 1.412 218 Q CA -0.195 55.662 55.803 0.090 0.000 0.991 218 Q CB 0.322 29.107 28.738 0.078 0.000 1.688 218 Q HN 0.250 nan 8.270 nan 0.000 0.554 219 V N 2.260 122.264 119.914 0.149 0.000 2.421 219 V HA 0.043 4.163 4.120 -0.000 0.000 0.271 219 V C -0.315 176.010 176.094 0.385 0.000 1.031 219 V CA 0.518 62.954 62.300 0.227 0.000 1.032 219 V CB 0.627 32.510 31.823 0.099 0.000 1.009 219 V HN 0.426 nan 8.190 nan 0.000 0.477 220 T N 6.597 121.373 114.554 0.371 0.000 2.770 220 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 220 T C -0.303 174.337 174.700 -0.100 0.000 0.988 220 T CA -0.317 61.894 62.100 0.185 0.000 0.957 220 T CB 0.946 69.928 68.868 0.190 0.000 0.930 220 T HN 0.830 nan 8.240 nan 0.000 0.443 221 c N 4.829 123.185 118.600 -0.408 0.000 2.325 221 c HA 0.490 5.060 4.570 -0.000 0.000 0.347 221 c C 0.510 174.307 174.090 -0.489 0.000 1.263 221 c CA -0.726 55.093 56.329 -0.851 0.000 1.806 221 c CB -0.981 40.614 42.510 -1.525 0.000 2.405 221 c HN 0.926 nan 8.230 nan 0.000 0.537 222 K N 5.860 126.003 120.400 -0.429 0.000 2.300 222 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 222 K C -0.961 175.548 176.600 -0.151 0.000 1.083 222 K CA -0.348 55.807 56.287 -0.219 0.000 0.958 222 K CB 0.625 33.043 32.500 -0.138 0.000 1.318 222 K HN 0.671 nan 8.250 nan 0.000 0.448 223 V N 4.460 124.309 119.914 -0.107 0.000 2.407 223 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 223 V C 0.496 176.659 176.094 0.114 0.000 1.037 223 V CA -0.449 61.833 62.300 -0.031 0.000 0.900 223 V CB 1.270 33.057 31.823 -0.061 0.000 0.983 223 V HN 0.830 nan 8.190 nan 0.000 0.459 224 E N 2.193 122.476 120.200 0.139 0.000 3.700 224 E HA 0.335 4.685 4.350 -0.000 0.000 0.357 224 E C 0.615 177.377 176.600 0.271 0.000 0.577 224 E CA 0.052 56.562 56.400 0.184 0.000 1.888 224 E CB 0.393 30.133 29.700 0.067 0.000 2.230 224 E HN 0.875 nan 8.360 nan 0.000 0.479 225 H N -0.405 118.666 119.070 0.002 0.000 4.189 225 H HA -0.139 4.417 4.556 -0.000 0.000 0.124 225 H C -0.386 174.850 175.328 -0.153 0.000 0.657 225 H CA 1.344 57.372 56.048 -0.034 0.000 1.208 225 H CB -0.888 28.912 29.762 0.064 0.000 0.593 225 H HN 0.520 nan 8.280 nan 0.000 0.639 226 E N -1.133 118.920 120.200 -0.244 0.000 3.801 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.319 226 E C 0.262 176.642 176.600 -0.367 0.000 0.784 226 E CA 1.238 57.461 56.400 -0.295 0.000 1.183 226 E CB -1.526 28.050 29.700 -0.208 0.000 1.601 226 E HN 0.573 nan 8.360 nan 0.000 0.441 227 S N -1.139 114.253 115.700 -0.512 0.000 2.552 227 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 227 S C 0.824 174.924 174.600 -0.834 0.000 1.168 227 S CA -0.430 57.538 58.200 -0.386 0.000 1.026 227 S CB 0.064 63.333 63.200 0.116 0.000 1.120 227 S HN 0.439 nan 8.310 nan 0.000 0.514 228 F N -0.195 119.805 119.950 0.084 0.000 1.398 228 F HA -0.344 4.183 4.527 -0.000 0.000 0.069 228 F C 0.877 176.676 175.800 -0.001 0.000 0.152 228 F CA 1.035 59.037 58.000 0.003 0.000 0.300 228 F CB -1.509 37.495 39.000 0.006 0.000 0.715 228 F HN 0.451 nan 8.300 nan 0.000 0.665 229 E N 0.864 121.303 120.200 0.398 0.000 3.349 229 E HA 0.311 4.661 4.350 -0.000 0.000 0.412 229 E C -0.317 176.409 176.600 0.209 0.000 0.363 229 E CA 0.338 56.859 56.400 0.203 0.000 2.411 229 E CB -0.112 29.677 29.700 0.149 0.000 2.217 229 E HN 0.536 nan 8.360 nan 0.000 0.453 230 K N 1.167 121.682 120.400 0.193 0.000 2.270 230 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 230 K C -2.540 174.236 176.600 0.293 0.000 1.023 230 K CA -1.490 54.896 56.287 0.165 0.000 0.955 230 K CB -0.218 32.341 32.500 0.098 0.000 0.975 230 K HN -0.053 nan 8.250 nan 0.000 0.471 231 P HA -0.130 nan 4.420 nan 0.000 0.264 231 P C -0.787 176.639 177.300 0.211 0.000 1.179 231 P CA -0.024 63.287 63.100 0.352 0.000 0.763 231 P CB 0.391 32.190 31.700 0.164 0.000 0.806 232 Q N 2.202 122.090 119.800 0.146 0.000 2.318 232 Q HA 0.037 4.377 4.340 -0.000 0.000 0.270 232 Q C -0.721 175.241 176.000 -0.064 0.000 1.237 232 Q CA 0.218 55.977 55.803 -0.073 0.000 0.937 232 Q CB -0.644 27.985 28.738 -0.182 0.000 1.375 232 Q HN 0.386 nan 8.270 nan 0.000 0.452 233 L N 6.525 127.721 121.223 -0.046 0.000 2.259 233 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 233 L C -0.611 176.224 176.870 -0.058 0.000 1.051 233 L CA -0.501 54.311 54.840 -0.047 0.000 0.824 233 L CB 0.322 42.385 42.059 0.008 0.000 1.206 233 L HN 0.515 nan 8.230 nan 0.000 0.429 234 L N 1.186 122.350 121.223 -0.097 0.000 2.316 234 L HA 0.667 5.007 4.340 -0.000 0.000 0.280 234 L C -0.038 176.825 176.870 -0.012 0.000 1.006 234 L CA -0.397 54.402 54.840 -0.068 0.000 0.836 234 L CB 1.490 43.489 42.059 -0.100 0.000 1.221 234 L HN 0.318 nan 8.230 nan 0.000 0.418 235 T N 3.083 117.661 114.554 0.040 0.000 2.867 235 T HA 0.793 5.143 4.350 -0.000 0.000 0.282 235 T C -0.058 174.703 174.700 0.102 0.000 1.000 235 T CA -0.226 61.932 62.100 0.097 0.000 1.042 235 T CB 1.378 70.297 68.868 0.086 0.000 0.973 235 T HN 0.643 nan 8.240 nan 0.000 0.465 236 V N 1.954 121.951 119.914 0.139 0.000 3.069 236 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 236 V C 0.231 176.374 176.094 0.081 0.000 1.369 236 V CA -0.342 62.025 62.300 0.111 0.000 1.047 236 V CB 1.007 32.919 31.823 0.148 0.000 1.098 236 V HN 1.005 nan 8.190 nan 0.000 0.473 237 S N -0.139 115.594 115.700 0.056 0.000 3.565 237 S HA 0.905 5.375 4.470 -0.000 0.000 0.242 237 S C -0.758 173.849 174.600 0.011 0.000 1.023 237 S CA -0.487 57.732 58.200 0.030 0.000 1.300 237 S CB 1.437 64.650 63.200 0.020 0.000 1.198 237 S HN 1.298 nan 8.310 nan 0.000 0.697 238 L N -0.194 121.027 121.223 -0.004 0.000 2.582 238 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 238 L C -1.599 175.251 176.870 -0.034 0.000 0.974 238 L CA -0.407 54.420 54.840 -0.021 0.000 0.851 238 L CB 2.292 44.338 42.059 -0.021 0.000 1.424 238 L HN 0.798 nan 8.230 nan 0.000 0.412 239 T N 2.603 117.125 114.554 -0.053 0.000 2.747 239 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 239 T C -0.456 174.208 174.700 -0.060 0.000 0.952 239 T CA -0.237 61.808 62.100 -0.092 0.000 0.983 239 T CB 0.513 69.305 68.868 -0.127 0.000 0.930 239 T HN 0.240 nan 8.240 nan 0.000 0.494 240 V N 5.669 125.570 119.914 -0.022 0.000 2.328 240 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 240 V C -0.675 175.581 176.094 0.270 0.000 1.021 240 V CA -0.748 61.596 62.300 0.074 0.000 0.838 240 V CB -0.045 31.826 31.823 0.080 0.000 0.999 240 V HN 0.851 nan 8.190 nan 0.000 0.447 241 Y N 2.190 122.452 120.300 -0.063 0.000 2.581 241 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 241 Y C -0.232 175.541 175.900 -0.212 0.000 1.108 241 Y CA -1.308 56.740 58.100 -0.087 0.000 1.033 241 Y CB 2.238 40.629 38.460 -0.115 0.000 1.318 241 Y HN 0.536 nan 8.280 nan 0.000 0.459 242 Y N 0.000 120.302 120.300 0.003 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 242 Y CA 0.000 57.931 58.100 -0.281 0.000 1.940 242 Y CB 0.000 38.326 38.460 -0.223 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758