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 3epf_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 -0.113 0.000 1.182 30 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 30 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 31 V N 2.437 122.289 119.914 -0.103 0.000 2.406 31 V HA 0.694 4.814 4.120 -0.000 0.000 0.272 31 V C -0.226 175.829 176.094 -0.065 0.000 1.043 31 V CA 0.013 62.241 62.300 -0.120 0.000 0.915 31 V CB 1.205 32.969 31.823 -0.098 0.000 0.988 31 V HN 0.887 nan 8.190 nan 0.000 0.466 32 Q N 3.564 123.332 119.800 -0.053 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 0.035 0.000 0.845 32 Q CA -0.268 55.528 55.803 -0.011 0.000 0.942 32 Q CB 1.743 30.472 28.738 -0.015 0.000 1.454 32 Q HN 1.043 nan 8.270 nan 0.000 0.392 33 A N 1.944 124.792 122.820 0.046 0.000 2.354 33 A HA 0.414 4.734 4.320 -0.000 0.000 0.281 33 A C -1.542 176.096 177.584 0.091 0.000 1.174 33 A CA -0.884 51.215 52.037 0.103 0.000 0.828 33 A CB 0.189 19.241 19.000 0.085 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 0.199 177.551 177.300 0.086 0.000 1.268 34 P CA 0.353 63.505 63.100 0.086 0.000 0.833 34 P CB 0.080 31.822 31.700 0.071 0.000 1.231 35 T N 2.897 117.522 114.554 0.118 0.000 2.933 35 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 35 T C 0.316 175.042 174.700 0.044 0.000 0.925 35 T CA 0.430 62.595 62.100 0.108 0.000 1.156 35 T CB -0.529 68.430 68.868 0.151 0.000 0.916 35 T HN 0.089 nan 8.240 nan 0.000 0.601 36 Q N 2.781 122.582 119.800 0.002 0.000 3.064 36 Q HA 0.305 4.645 4.340 -0.000 0.000 0.258 36 Q C -0.508 175.449 176.000 -0.073 0.000 0.972 36 Q CA -0.401 55.353 55.803 -0.081 0.000 0.761 36 Q CB 1.329 30.002 28.738 -0.108 0.000 1.281 36 Q HN 0.592 nan 8.270 nan 0.000 0.455 37 V N -0.759 119.133 119.914 -0.037 0.000 2.384 37 V HA 0.687 4.807 4.120 -0.000 0.000 0.287 37 V C -2.705 173.389 176.094 -0.001 0.000 1.020 37 V CA -2.533 59.767 62.300 0.000 0.000 0.850 37 V CB 1.531 33.384 31.823 0.050 0.000 0.987 37 V HN 0.188 nan 8.190 nan 0.000 0.436 38 P HA 0.553 nan 4.420 nan 0.000 0.291 38 P C 0.759 178.111 177.300 0.086 0.000 1.378 38 P CA 0.490 63.610 63.100 0.033 0.000 0.853 38 P CB 0.949 32.649 31.700 -0.000 0.000 1.002 39 G N 2.673 111.549 108.800 0.127 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 -0.083 174.912 174.900 0.159 0.000 1.003 39 G CA -0.794 44.376 45.100 0.117 0.000 0.666 39 G HN 0.426 nan 8.290 nan 0.000 0.506 40 F N 1.724 121.702 119.950 0.047 0.000 2.623 40 F HA 0.327 4.854 4.527 -0.000 0.000 0.381 40 F C 0.983 176.830 175.800 0.078 0.000 1.081 40 F CA 0.328 58.370 58.000 0.069 0.000 1.293 40 F CB 0.475 39.514 39.000 0.066 0.000 1.006 40 F HN 0.178 nan 8.300 nan 0.000 0.578 41 L N 4.703 125.672 121.223 -0.424 0.000 2.358 41 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 41 L C 0.656 177.400 176.870 -0.209 0.000 1.032 41 L CA 0.629 55.334 54.840 -0.225 0.000 0.805 41 L CB 1.226 43.168 42.059 -0.194 0.000 1.253 41 L HN 0.825 nan 8.230 nan 0.000 0.452 42 G N 2.093 110.863 108.800 -0.050 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 -0.302 174.622 174.900 0.040 0.000 1.789 42 G CA 0.412 45.520 45.100 0.013 0.000 1.025 42 G HN 0.626 nan 8.290 nan 0.000 0.346 43 D N 0.738 121.183 120.400 0.075 0.000 2.625 43 D HA 0.661 5.301 4.640 -0.000 0.000 0.213 43 D C 0.551 176.944 176.300 0.155 0.000 1.271 43 D CA 0.404 54.480 54.000 0.127 0.000 1.161 43 D CB 0.131 41.012 40.800 0.136 0.000 1.173 43 D HN 0.834 nan 8.370 nan 0.000 0.549 44 S N -1.137 114.674 115.700 0.184 0.000 2.588 44 S HA 0.725 5.195 4.470 -0.000 0.000 0.275 44 S C -0.630 174.101 174.600 0.218 0.000 1.130 44 S CA -0.851 57.490 58.200 0.234 0.000 0.855 44 S CB 1.578 65.015 63.200 0.394 0.000 1.116 44 S HN 0.861 nan 8.310 nan 0.000 0.472 45 V N -1.643 118.375 119.914 0.173 0.000 3.158 45 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 45 V C 0.087 176.203 176.094 0.037 0.000 1.181 45 V CA -0.696 61.675 62.300 0.119 0.000 1.054 45 V CB 1.071 32.973 31.823 0.132 0.000 1.085 45 V HN 1.204 nan 8.190 nan 0.000 0.446 46 T N -0.072 114.487 114.554 0.009 0.000 2.899 46 T HA 0.739 5.089 4.350 -0.000 0.000 0.284 46 T C -0.586 174.074 174.700 -0.065 0.000 1.004 46 T CA -0.444 61.615 62.100 -0.067 0.000 1.043 46 T CB 1.145 69.978 68.868 -0.057 0.000 1.013 46 T HN 0.640 nan 8.240 nan 0.000 0.518 47 L N 3.035 124.169 121.223 -0.149 0.000 2.408 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 47 L C -2.368 174.465 176.870 -0.062 0.000 1.053 47 L CA -1.751 53.042 54.840 -0.079 0.000 0.922 47 L CB 1.129 43.092 42.059 -0.161 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 -0.823 176.540 177.300 0.104 0.000 1.261 48 P CA -0.693 62.371 63.100 -0.059 0.000 0.800 48 P CB 1.191 32.874 31.700 -0.028 0.000 1.066 49 c N 2.050 120.593 118.600 -0.095 0.000 2.887 49 c HA 0.464 5.034 4.570 -0.000 0.000 0.379 49 c C -1.581 172.475 174.090 -0.057 0.000 1.064 49 c CA -0.459 55.929 56.329 0.099 0.000 1.282 49 c CB -1.356 41.390 42.510 0.393 0.000 1.749 49 c HN 0.443 nan 8.230 nan 0.000 0.489 50 Y N 4.699 125.100 120.300 0.169 0.000 2.328 50 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 50 Y C 0.096 176.032 175.900 0.060 0.000 1.008 50 Y CA -0.781 57.388 58.100 0.114 0.000 1.129 50 Y CB 1.345 39.841 38.460 0.060 0.000 1.185 50 Y HN 0.497 nan 8.280 nan 0.000 0.476 51 L N 3.969 125.276 121.223 0.140 0.000 2.457 51 L HA 0.320 4.660 4.340 -0.000 0.000 0.252 51 L C -0.331 176.511 176.870 -0.046 0.000 1.132 51 L CA -0.297 54.486 54.840 -0.095 0.000 0.938 51 L CB 0.991 42.706 42.059 -0.573 0.000 1.246 51 L HN 0.609 nan 8.230 nan 0.000 0.476 52 Q N 1.713 121.516 119.800 0.004 0.000 2.300 52 Q HA 0.309 4.649 4.340 -0.000 0.000 0.280 52 Q C -0.521 175.461 176.000 -0.030 0.000 1.033 52 Q CA -0.203 55.603 55.803 0.005 0.000 0.903 52 Q CB 0.900 29.640 28.738 0.003 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 -0.015 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 -0.011 0.000 1.028 53 V CA -2.125 60.162 62.300 -0.021 0.000 0.851 53 V CB 0.454 32.273 31.823 -0.007 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 -0.004 0.000 1.216 54 P CA -0.022 63.072 63.100 -0.010 0.000 0.771 54 P CB 0.552 32.244 31.700 -0.015 0.000 0.864 55 N N 1.116 119.817 118.700 0.001 0.000 2.461 55 N HA -0.084 4.656 4.740 -0.000 0.000 0.330 55 N C 0.088 175.598 175.510 -0.000 0.000 1.636 55 N CA 0.135 53.185 53.050 -0.000 0.000 3.239 55 N CB -0.375 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 1.173 120.773 119.600 -0.000 0.000 2.292 56 M HA 0.130 4.610 4.480 -0.000 0.000 0.449 56 M C -1.540 174.758 176.300 -0.003 0.000 1.019 56 M CA 0.446 55.745 55.300 -0.002 0.000 1.082 56 M CB 0.486 33.083 32.600 -0.004 0.000 2.278 56 M HN 0.250 nan 8.290 nan 0.000 0.782 57 E N 0.343 120.543 120.200 -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 0.013 0.000 1.168 57 E CA -0.482 55.919 56.400 0.001 0.000 1.254 57 E CB 0.829 30.529 29.700 -0.001 0.000 1.302 57 E HN 0.138 nan 8.360 nan 0.000 0.429 58 V N 1.405 121.331 119.914 0.020 0.000 3.032 58 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 58 V C -0.146 175.991 176.094 0.073 0.000 1.097 58 V CA 0.583 62.908 62.300 0.042 0.000 1.191 58 V CB 1.381 33.233 31.823 0.047 0.000 0.964 58 V HN 0.608 nan 8.190 nan 0.000 0.494 59 T N 6.580 121.189 114.554 0.092 0.000 2.767 59 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 59 T C -0.533 174.286 174.700 0.199 0.000 0.973 59 T CA -0.056 62.114 62.100 0.117 0.000 0.996 59 T CB 0.054 68.955 68.868 0.055 0.000 0.927 59 T HN 0.859 nan 8.240 nan 0.000 0.456 60 H N 0.876 120.017 119.070 0.119 0.000 2.907 60 H HA 0.309 4.865 4.556 -0.000 0.000 0.361 60 H C 1.036 176.475 175.328 0.184 0.000 1.194 60 H CA -0.717 55.417 56.048 0.143 0.000 1.152 60 H CB 2.099 31.954 29.762 0.155 0.000 1.867 60 H HN 0.347 nan 8.280 nan 0.000 0.561 61 V N -0.481 119.547 119.914 0.189 0.000 2.515 61 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 61 V C 0.868 176.807 176.094 -0.258 0.000 1.058 61 V CA 1.177 63.546 62.300 0.116 0.000 1.064 61 V CB -0.626 31.231 31.823 0.057 0.000 0.675 61 V HN 0.835 nan 8.190 nan 0.000 0.461 62 S N 0.109 115.722 115.700 -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 0.471 58.591 58.200 -0.134 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 -0.116 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 -0.255 0.000 0.915 63 Q CA -0.591 55.066 55.803 -0.244 0.000 0.900 63 Q CB 0.957 29.540 28.738 -0.258 0.000 1.229 63 Q HN 0.373 nan 8.270 nan 0.000 0.439 64 L N 1.330 122.283 121.223 -0.449 0.000 2.333 64 L HA 0.566 4.906 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 0.064 54.639 54.840 -0.441 0.000 0.820 64 L CB 2.020 43.883 42.059 -0.327 0.000 1.247 64 L HN 0.604 nan 8.230 nan 0.000 0.416 65 T N 3.344 117.816 114.554 -0.137 0.000 2.856 65 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 65 T C -1.410 173.401 174.700 0.185 0.000 1.008 65 T CA -0.077 62.067 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 1.841 123.159 121.300 0.029 0.000 2.538 66 W HA 0.672 5.332 4.660 -0.000 0.000 0.322 66 W C -0.443 176.135 176.519 0.099 0.000 1.028 66 W CA -0.746 56.648 57.345 0.082 0.000 1.228 66 W CB 1.292 30.822 29.460 0.118 0.000 1.356 66 W HN 0.795 nan 8.180 nan 0.000 0.452 67 A N 5.336 128.281 122.820 0.209 0.000 2.303 67 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 67 A C 0.091 177.795 177.584 0.200 0.000 1.192 67 A CA -0.863 51.277 52.037 0.172 0.000 0.821 67 A CB 0.774 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 1.779 122.397 120.500 0.197 0.000 2.652 68 R HA 0.277 4.617 4.340 -0.000 0.000 0.271 68 R C -1.140 175.138 176.300 -0.037 0.000 1.129 68 R CA 0.123 56.256 56.100 0.055 0.000 1.200 68 R CB 0.185 30.511 30.300 0.044 0.000 1.146 68 R HN 0.847 nan 8.270 nan 0.000 0.581 69 H N -1.258 117.621 119.070 -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 29.489 29.762 -0.287 0.000 1.853 69 H HN 1.174 nan 8.280 nan 0.000 0.546 70 G N 2.198 110.833 108.800 -0.275 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 -0.689 174.081 174.900 -0.215 0.000 1.145 70 G CA -0.645 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 1.506 121.623 120.200 -0.138 0.000 1.842 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 71 E C 0.517 177.069 176.600 -0.079 0.000 1.171 71 E CA -0.018 56.316 56.400 -0.110 0.000 1.127 71 E CB -0.346 29.310 29.700 -0.074 0.000 1.100 71 E HN 0.403 nan 8.360 nan 0.000 0.456 72 S N 2.975 118.619 115.700 -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 1.019 64.189 63.200 -0.051 0.000 1.157 72 S HN 0.477 nan 8.310 nan 0.000 0.513 73 G N 1.410 110.192 108.800 -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 -0.733 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 -1.152 118.461 119.600 0.020 0.000 2.322 75 M HA 0.911 5.391 4.480 -0.000 0.000 0.285 75 M C -1.123 175.223 176.300 0.076 0.000 1.119 75 M CA -0.748 54.581 55.300 0.047 0.000 0.953 75 M CB 1.543 34.167 32.600 0.040 0.000 1.701 75 M HN 0.340 nan 8.290 nan 0.000 0.479 76 A N 2.337 125.229 122.820 0.121 0.000 3.411 76 A HA 0.629 4.949 4.320 -0.000 0.000 0.238 76 A C -1.419 176.302 177.584 0.228 0.000 1.140 76 A CA -0.491 51.647 52.037 0.168 0.000 0.980 76 A CB 0.326 19.433 19.000 0.179 0.000 1.371 76 A HN 0.744 nan 8.150 nan 0.000 0.700 77 V N 0.768 120.802 119.914 0.200 0.000 2.513 77 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 77 V C -0.333 175.876 176.094 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 33.557 31.823 0.112 0.000 0.988 77 V HN 0.677 nan 8.190 nan 0.000 0.440 78 F N 5.421 125.346 119.950 -0.042 0.000 2.368 78 F HA 0.560 5.087 4.527 0.000 0.000 0.362 78 F C -0.174 175.469 175.800 -0.261 0.000 1.137 78 F CA -0.014 57.688 58.000 -0.496 0.000 1.161 78 F CB 0.094 38.476 39.000 -1.031 0.000 1.265 78 F HN 0.661 nan 8.300 nan 0.000 0.530 79 H N 4.309 122.911 119.070 -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 1.613 31.173 29.762 -0.336 0.000 1.643 79 H HN 0.709 nan 8.280 nan 0.000 0.531 80 Q N 3.588 122.589 119.800 -1.332 0.000 2.786 80 Q HA 0.219 4.559 4.340 -0.000 0.000 0.240 80 Q C -0.438 175.161 176.000 -0.668 0.000 0.928 80 Q CA -0.260 55.026 55.803 -0.862 0.000 0.721 80 Q CB 1.183 29.408 28.738 -0.855 0.000 1.318 80 Q HN 0.901 nan 8.270 nan 0.000 0.474 81 T N 1.005 115.310 114.554 -0.416 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 0.820 62.791 62.100 -0.215 0.000 1.160 81 T CB 0.278 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 -0.267 119.486 119.800 -0.078 0.000 2.474 82 Q HA 0.300 4.640 4.340 -0.000 0.000 0.191 82 Q C 1.128 177.109 176.000 -0.031 0.000 0.700 82 Q CA 0.233 56.014 55.803 -0.036 0.000 0.849 82 Q CB -0.280 28.456 28.738 -0.004 0.000 1.232 82 Q HN 0.432 nan 8.270 nan 0.000 0.563 83 G N 3.099 111.890 108.800 -0.014 0.000 2.353 83 G HA2 0.461 4.421 3.960 -0.000 0.000 0.284 83 G HA3 0.461 4.421 3.960 -0.000 0.000 0.284 83 G C -2.518 172.377 174.900 -0.008 0.000 1.172 83 G CA -0.781 44.325 45.100 0.011 0.000 0.854 83 G HN -0.055 nan 8.290 nan 0.000 0.485 84 P HA 0.134 nan 4.420 nan 0.000 0.262 84 P C -0.165 177.192 177.300 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 32.937 31.700 0.161 0.000 0.790 85 S N 3.286 118.975 115.700 -0.018 0.000 2.433 85 S HA 0.384 4.854 4.470 -0.000 0.000 0.310 85 S C -0.951 173.764 174.600 0.191 0.000 1.097 85 S CA -0.553 57.715 58.200 0.113 0.000 1.103 85 S CB -0.076 63.158 63.200 0.057 0.000 0.992 85 S HN 0.177 nan 8.310 nan 0.000 0.469 86 Y N 3.519 123.968 120.300 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 -0.094 58.190 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 2.580 118.440 115.700 0.267 0.000 2.510 87 S HA 0.028 4.498 4.470 -0.000 0.000 0.279 87 S C 0.230 174.948 174.600 0.196 0.000 1.284 87 S CA -0.756 57.553 58.200 0.181 0.000 1.059 87 S CB 0.219 63.495 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 0.445 56.920 56.400 0.126 0.000 0.999 88 E CB -0.209 29.539 29.700 0.081 0.000 1.072 88 E HN 0.409 nan 8.360 nan 0.000 0.428 89 S N 3.720 119.509 115.700 0.149 0.000 2.395 89 S HA 0.236 4.706 4.470 -0.000 0.000 0.207 89 S C 0.653 175.310 174.600 0.095 0.000 1.454 89 S CA -0.751 57.521 58.200 0.120 0.000 1.211 89 S CB 0.174 63.461 63.200 0.145 0.000 1.093 89 S HN 0.352 nan 8.310 nan 0.000 0.472 90 K N 2.111 122.543 120.400 0.054 0.000 2.242 90 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 90 K C 0.713 177.305 176.600 -0.013 0.000 1.045 90 K CA 1.372 57.661 56.287 0.003 0.000 0.930 90 K CB -0.096 32.401 32.500 -0.006 0.000 0.726 90 K HN 0.518 nan 8.250 nan 0.000 0.462 91 R N 0.875 121.385 120.500 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 56.112 56.100 0.013 0.000 1.528 91 R CB -0.124 30.205 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 -0.125 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 44.711 42.059 -0.263 0.000 1.369 92 L HN 0.305 nan 8.230 nan 0.000 0.412 93 E N 2.272 122.133 120.200 -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 55.684 56.400 -0.433 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 3.736 123.586 119.950 -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 -1.215 56.597 58.000 -0.314 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 1.323 121.211 119.914 -0.043 0.000 2.320 95 V HA 0.877 4.997 4.120 -0.000 0.000 0.268 95 V C -0.471 175.591 176.094 -0.054 0.000 1.021 95 V CA -0.558 61.724 62.300 -0.030 0.000 0.813 95 V CB 0.458 32.258 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 -0.004 0.000 2.475 96 A HA 0.939 5.259 4.320 -0.000 0.000 0.301 96 A C 0.287 177.892 177.584 0.036 0.000 1.059 96 A CA -0.361 51.680 52.037 0.006 0.000 0.710 96 A CB 1.916 20.926 19.000 0.017 0.000 1.288 96 A HN 1.905 nan 8.150 nan 0.000 0.408 97 A N 1.732 124.573 122.820 0.035 0.000 3.030 97 A HA 0.443 4.763 4.320 -0.000 0.000 0.273 97 A C 0.787 178.395 177.584 0.041 0.000 1.841 97 A CA 0.227 52.288 52.037 0.040 0.000 1.479 97 A CB -0.910 18.114 19.000 0.041 0.000 1.048 97 A HN 0.736 nan 8.150 nan 0.000 0.612 98 R N 1.316 121.842 120.500 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 0.031 0.000 1.348 98 R CA 0.006 56.124 56.100 0.031 0.000 1.009 98 R CB -0.201 30.116 30.300 0.028 0.000 1.947 98 R HN 0.830 nan 8.270 nan 0.000 0.526 99 L N -2.914 118.322 121.223 0.022 0.000 5.321 99 L HA -0.293 4.047 4.340 -0.000 0.000 0.455 99 L C 0.842 177.731 176.870 0.032 0.000 1.009 99 L CA 2.424 57.279 54.840 0.024 0.000 0.944 99 L CB -2.794 39.283 42.059 0.031 0.000 1.536 99 L HN 0.631 nan 8.230 nan 0.000 0.777 100 G N -0.315 108.508 108.800 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 0.068 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 -2.167 120.696 122.820 0.071 0.000 2.490 101 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 101 A C -0.257 177.371 177.584 0.075 0.000 1.047 101 A CA 0.569 52.656 52.037 0.083 0.000 0.632 101 A CB 0.168 19.277 19.000 0.181 0.000 1.323 101 A HN 0.557 nan 8.150 nan 0.000 0.448 102 E N -0.850 119.393 120.200 0.072 0.000 3.952 102 E HA 0.358 4.708 4.350 -0.000 0.000 0.223 102 E C 0.143 176.791 176.600 0.079 0.000 1.295 102 E CA -0.381 56.062 56.400 0.073 0.000 1.670 102 E CB -0.098 29.640 29.700 0.064 0.000 1.588 102 E HN 0.368 nan 8.360 nan 0.000 0.664 103 L N 0.370 121.638 121.223 0.075 0.000 2.836 103 L HA 0.484 4.824 4.340 -0.000 0.000 0.216 103 L C 0.450 177.380 176.870 0.100 0.000 1.861 103 L CA -0.824 54.054 54.840 0.065 0.000 2.145 103 L CB -0.839 41.243 42.059 0.038 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 0.162 0.000 2.272 104 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 104 R C -0.959 175.501 176.300 0.267 0.000 1.117 104 R CA -0.128 56.122 56.100 0.251 0.000 0.966 104 R CB -0.731 29.808 30.300 0.397 0.000 1.049 104 R HN 0.354 nan 8.270 nan 0.000 0.477 105 D N 1.392 121.884 120.400 0.153 0.000 3.068 105 D HA 0.211 4.851 4.640 -0.000 0.000 0.327 105 D C -0.075 176.165 176.300 -0.100 0.000 1.361 105 D CA -0.140 53.914 54.000 0.090 0.000 0.877 105 D CB 0.727 41.659 40.800 0.221 0.000 1.088 105 D HN 0.449 nan 8.370 nan 0.000 0.489 106 A N 0.175 122.965 122.820 -0.049 0.000 2.386 106 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 106 A C 0.443 177.844 177.584 -0.304 0.000 1.082 106 A CA -0.108 51.836 52.037 -0.156 0.000 0.789 106 A CB 0.568 19.487 19.000 -0.136 0.000 1.025 106 A HN 0.171 nan 8.150 nan 0.000 0.490 107 S N 0.549 116.046 115.700 -0.338 0.000 2.473 107 S HA 0.622 5.092 4.470 -0.000 0.000 0.307 107 S C -0.711 173.597 174.600 -0.487 0.000 1.094 107 S CA -0.369 57.614 58.200 -0.361 0.000 1.070 107 S CB 0.996 64.056 63.200 -0.234 0.000 1.019 107 S HN 0.509 nan 8.310 nan 0.000 0.480 108 L N 2.395 123.253 121.223 -0.608 0.000 2.332 108 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 108 L C 0.104 176.697 176.870 -0.461 0.000 1.016 108 L CA -0.402 54.035 54.840 -0.671 0.000 0.809 108 L CB 1.285 42.634 42.059 -1.184 0.000 1.280 108 L HN 0.596 nan 8.230 nan 0.000 0.447 109 R N 1.329 121.562 120.500 -0.445 0.000 2.584 109 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 109 R C -1.621 174.342 176.300 -0.560 0.000 1.046 109 R CA -0.457 55.364 56.100 -0.466 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 6.570 125.911 119.600 -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 -0.171 0.000 0.988 110 M CA -0.471 54.645 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 -0.037 0.000 2.569 111 F HA 1.023 5.550 4.527 -0.000 0.000 0.312 111 F C -0.072 175.714 175.800 -0.023 0.000 1.109 111 F CA -0.876 57.112 58.000 -0.020 0.000 0.919 111 F CB 1.667 40.657 39.000 -0.017 0.000 1.211 111 F HN 0.508 nan 8.300 nan 0.000 0.446 112 G N 1.677 110.629 108.800 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 44.280 45.100 0.180 0.000 0.868 112 G HN 0.624 nan 8.290 nan 0.000 0.488 113 L N 0.448 121.712 121.223 0.068 0.000 3.184 113 L HA 0.448 4.788 4.340 -0.000 0.000 0.283 113 L C 1.221 178.125 176.870 0.056 0.000 1.218 113 L CA -0.244 54.641 54.840 0.074 0.000 1.028 113 L CB 0.547 42.635 42.059 0.048 0.000 1.400 113 L HN 0.420 nan 8.230 nan 0.000 0.591 114 R N 0.721 121.252 120.500 0.051 0.000 2.679 114 R HA 0.219 4.559 4.340 -0.000 0.000 0.269 114 R C -0.116 176.214 176.300 0.050 0.000 1.076 114 R CA -0.169 55.955 56.100 0.040 0.000 1.160 114 R CB 1.112 31.434 30.300 0.037 0.000 1.054 114 R HN -0.091 nan 8.270 nan 0.000 0.507 115 V N 4.938 124.877 119.914 0.041 0.000 2.070 115 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 115 V C 0.372 176.508 176.094 0.069 0.000 1.472 115 V CA 0.507 62.838 62.300 0.052 0.000 1.453 115 V CB -0.522 31.323 31.823 0.037 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 0.306 176.996 176.600 0.151 0.000 1.193 116 E CA -0.111 56.354 56.400 0.108 0.000 1.228 116 E CB 0.295 30.066 29.700 0.118 0.000 1.167 116 E HN 0.833 nan 8.360 nan 0.000 0.479 117 D N 0.752 121.227 120.400 0.124 0.000 2.406 117 D HA 0.220 4.860 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 53.676 54.000 0.157 0.000 1.098 117 D CB 0.535 41.412 40.800 0.129 0.000 1.160 117 D HN 0.011 nan 8.370 nan 0.000 0.561 118 E N -2.003 118.281 120.200 0.140 0.000 2.317 118 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 118 E C 0.040 176.651 176.600 0.018 0.000 0.885 118 E CA -0.530 55.927 56.400 0.095 0.000 0.760 118 E CB 2.059 31.956 29.700 0.329 0.000 1.227 118 E HN 0.758 nan 8.360 nan 0.000 0.434 119 G N 1.609 110.321 108.800 -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 -0.435 174.190 174.900 -0.458 0.000 1.238 119 G CA -0.270 44.689 45.100 -0.235 0.000 0.926 119 G HN 1.181 nan 8.290 nan 0.000 0.574 120 S N -2.492 112.993 115.700 -0.360 0.000 2.663 120 S HA 0.642 5.112 4.470 -0.000 0.000 0.264 120 S C -1.508 172.874 174.600 -0.364 0.000 1.112 120 S CA -0.639 57.385 58.200 -0.293 0.000 0.823 120 S CB 1.506 64.252 63.200 -0.756 0.000 1.111 120 S HN 1.532 nan 8.310 nan 0.000 0.476 121 Y N 0.364 120.756 120.300 0.153 0.000 2.553 121 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 121 Y C 0.446 176.307 175.900 -0.065 0.000 1.019 121 Y CA -0.406 57.770 58.100 0.128 0.000 1.032 121 Y CB 2.516 41.158 38.460 0.302 0.000 1.284 121 Y HN 1.025 nan 8.280 nan 0.000 0.466 122 T N -1.900 112.640 114.554 -0.023 0.000 2.926 122 T HA 0.629 4.979 4.350 -0.000 0.000 0.289 122 T C -1.334 172.948 174.700 -0.697 0.000 1.054 122 T CA -0.823 61.126 62.100 -0.251 0.000 1.015 122 T CB 1.689 70.485 68.868 -0.119 0.000 1.167 122 T HN 0.790 nan 8.240 nan 0.000 0.526 123 c N 3.553 121.781 118.600 -0.619 0.000 2.789 123 c HA 0.665 5.235 4.570 -0.000 0.000 0.324 123 c C -0.909 173.040 174.090 -0.236 0.000 1.042 123 c CA -0.866 54.984 56.329 -0.798 0.000 1.396 123 c CB -1.474 40.537 42.510 -0.832 0.000 1.870 123 c HN 0.970 nan 8.230 nan 0.000 0.470 124 L N 2.595 123.696 121.223 -0.202 0.000 2.341 124 L HA 0.941 5.281 4.340 -0.000 0.000 0.278 124 L C -0.957 175.896 176.870 -0.029 0.000 1.005 124 L CA -0.303 54.550 54.840 0.022 0.000 0.818 124 L CB 1.083 43.149 42.059 0.012 0.000 1.259 124 L HN 0.284 nan 8.230 nan 0.000 0.418 125 F N 1.707 121.655 119.950 -0.003 0.000 2.509 125 F HA 0.832 5.359 4.527 -0.000 0.000 0.334 125 F C 0.273 176.076 175.800 0.004 0.000 1.060 125 F CA -0.938 57.066 58.000 0.006 0.000 0.997 125 F CB 2.059 41.061 39.000 0.002 0.000 1.271 125 F HN 0.386 nan 8.300 nan 0.000 0.488 126 V N -1.373 118.654 119.914 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 61.716 62.300 0.104 0.000 0.937 126 V CB 1.445 33.302 31.823 0.057 0.000 1.013 126 V HN 0.776 nan 8.190 nan 0.000 0.430 127 T N 1.774 116.374 114.554 0.076 0.000 2.956 127 T HA 0.438 4.788 4.350 -0.000 0.000 0.312 127 T C 0.031 174.811 174.700 0.134 0.000 1.151 127 T CA -0.297 61.867 62.100 0.107 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 1.807 121.796 119.950 0.064 0.000 2.060 128 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 128 F C -0.900 174.923 175.800 0.039 0.000 1.120 128 F CA 0.566 58.599 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 0.120 0.000 1.287 129 P CA -0.182 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 0.242 176.268 176.000 0.043 0.000 1.053 130 Q CA 0.728 56.562 55.803 0.053 0.000 0.905 130 Q CB -0.317 28.442 28.738 0.035 0.000 1.195 130 Q HN 0.768 nan 8.270 nan 0.000 0.398 131 G N 2.227 111.055 108.800 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 1.730 117.462 115.700 0.054 0.000 4.069 132 S HA 0.528 4.998 4.470 -0.000 0.000 0.192 132 S C 0.403 175.034 174.600 0.052 0.000 1.441 132 S CA -0.226 58.006 58.200 0.054 0.000 0.994 132 S CB -0.007 63.210 63.200 0.028 0.000 1.456 132 S HN 0.839 nan 8.310 nan 0.000 0.458 133 R N -0.664 119.881 120.500 0.076 0.000 2.825 133 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 133 R C -1.544 174.812 176.300 0.094 0.000 1.026 133 R CA -0.360 55.776 56.100 0.061 0.000 0.867 133 R CB 0.398 30.718 30.300 0.033 0.000 1.268 133 R HN 0.213 nan 8.270 nan 0.000 0.491 134 S N -0.081 115.664 115.700 0.076 0.000 4.150 134 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 134 S C -1.803 172.815 174.600 0.030 0.000 1.004 134 S CA 0.156 58.401 58.200 0.075 0.000 1.234 134 S CB 0.775 64.113 63.200 0.229 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 0.024 0.000 2.888 135 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 135 V C -1.929 174.142 176.094 -0.038 0.000 1.114 135 V CA -0.866 61.431 62.300 -0.006 0.000 0.940 135 V CB 2.002 33.823 31.823 -0.002 0.000 1.021 135 V HN 0.924 nan 8.190 nan 0.000 0.426 136 D N 5.240 125.614 120.400 -0.042 0.000 2.351 136 D HA 0.405 5.045 4.640 -0.000 0.000 0.251 136 D C -0.656 175.645 176.300 0.002 0.000 1.137 136 D CA -0.040 53.924 54.000 -0.061 0.000 0.879 136 D CB 2.291 43.032 40.800 -0.098 0.000 1.181 136 D HN 0.353 nan 8.370 nan 0.000 0.448 137 I N 2.861 123.448 120.570 0.028 0.000 2.667 137 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 137 I C -1.604 174.648 176.117 0.224 0.000 1.267 137 I CA -0.418 60.945 61.300 0.106 0.000 1.055 137 I CB 1.529 39.545 38.000 0.027 0.000 1.294 137 I HN 0.591 nan 8.210 nan 0.000 0.429 138 W N 7.449 128.757 121.300 0.013 0.000 3.018 138 W HA 0.803 5.463 4.660 0.000 0.000 0.352 138 W C -1.799 174.765 176.519 0.075 0.000 1.230 138 W CA -0.615 56.777 57.345 0.078 0.000 1.162 138 W CB 1.306 30.791 29.460 0.042 0.000 1.483 138 W HN 0.629 nan 8.180 nan 0.000 0.584 139 L N -0.209 120.963 121.223 -0.085 0.000 2.951 139 L HA 0.327 4.667 4.340 -0.000 0.000 0.230 139 L C 0.237 177.046 176.870 -0.102 0.000 0.840 139 L CA -0.848 53.678 54.840 -0.523 0.000 1.377 139 L CB 0.754 42.592 42.059 -0.369 0.000 1.599 139 L HN 0.517 nan 8.230 nan 0.000 0.447 140 R N -1.055 119.408 120.500 -0.061 0.000 2.603 140 R HA 0.550 4.890 4.340 -0.000 0.000 0.225 140 R C -0.114 176.237 176.300 0.084 0.000 1.300 140 R CA 0.293 56.402 56.100 0.014 0.000 1.075 140 R CB 1.211 31.486 30.300 -0.041 0.000 1.663 140 R HN 0.352 nan 8.270 nan 0.000 0.546 141 V N -1.251 118.698 119.914 0.058 0.000 5.138 141 V HA 0.164 4.284 4.120 -0.000 0.000 0.125 141 V C -1.138 174.951 176.094 -0.007 0.000 1.240 141 V CA -0.092 62.241 62.300 0.056 0.000 0.974 141 V CB 0.245 32.120 31.823 0.087 0.000 1.164 141 V HN 0.329 nan 8.190 nan 0.000 0.660 142 L N 3.032 124.252 121.223 -0.004 0.000 2.512 142 L HA 0.866 5.206 4.340 -0.000 0.000 0.247 142 L C -0.007 176.846 176.870 -0.028 0.000 1.204 142 L CA 1.024 55.851 54.840 -0.021 0.000 1.153 142 L CB -0.152 41.916 42.059 0.016 0.000 1.415 142 L HN 0.816 nan 8.230 nan 0.000 0.406 143 A N 1.634 124.349 122.820 -0.176 0.000 2.435 143 A HA 0.034 4.354 4.320 -0.000 0.000 0.686 143 A C -0.548 176.804 177.584 -0.386 0.000 0.138 143 A CA -0.001 51.824 52.037 -0.354 0.000 0.024 143 A CB -0.393 18.209 19.000 -0.663 0.000 3.974 143 A HN 0.491 nan 8.150 nan 0.000 0.548 144 K N 1.972 122.039 120.400 -0.555 0.000 2.295 144 K HA 0.932 5.252 4.320 -0.000 0.000 0.239 144 K C -2.882 173.561 176.600 -0.261 0.000 0.991 144 K CA -1.433 54.599 56.287 -0.425 0.000 0.845 144 K CB 2.633 35.410 32.500 0.461 0.000 1.197 144 K HN 0.580 nan 8.250 nan 0.000 0.441 145 P HA 0.384 nan 4.420 nan 0.000 0.310 145 P C -1.555 175.709 177.300 -0.060 0.000 1.292 145 P CA -0.744 62.283 63.100 -0.121 0.000 0.861 145 P CB 1.797 33.416 31.700 -0.134 0.000 1.337 146 Q N 0.038 119.796 119.800 -0.070 0.000 2.389 146 Q HA 0.527 4.867 4.340 -0.000 0.000 0.277 146 Q C -1.127 174.828 176.000 -0.075 0.000 1.082 146 Q CA -0.425 55.331 55.803 -0.079 0.000 0.810 146 Q CB 2.492 31.193 28.738 -0.062 0.000 1.374 146 Q HN 0.444 nan 8.270 nan 0.000 0.422 147 N N -0.402 118.244 118.700 -0.089 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 -0.068 0.000 1.179 147 N CA -0.326 52.675 53.050 -0.081 0.000 0.774 147 N CB 2.230 40.652 38.487 -0.107 0.000 1.548 147 N HN 0.345 nan 8.380 nan 0.000 0.473 148 T N -0.223 114.304 114.554 -0.045 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 0.005 0.000 1.307 148 T CA -0.681 61.405 62.100 -0.023 0.000 1.019 148 T CB 1.689 70.551 68.868 -0.011 0.000 1.264 148 T HN 0.535 nan 8.240 nan 0.000 0.497 149 A N 1.848 124.686 122.820 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 0.589 4.939 4.350 -0.000 0.000 0.268 150 E C -1.742 174.903 176.600 0.075 0.000 0.877 150 E CA -0.882 55.561 56.400 0.072 0.000 0.757 150 E CB 2.185 31.913 29.700 0.045 0.000 1.183 150 E HN 0.468 nan 8.360 nan 0.000 0.418 151 V N 4.139 124.075 119.914 0.036 0.000 2.409 151 V HA 0.441 4.561 4.120 -0.000 0.000 0.290 151 V C -1.349 174.730 176.094 -0.026 0.000 1.017 151 V CA 0.120 62.428 62.300 0.013 0.000 0.841 151 V CB 1.063 32.896 31.823 0.016 0.000 1.003 151 V HN 0.841 nan 8.190 nan 0.000 0.426 152 Q N 5.931 125.709 119.800 -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 -0.064 0.000 0.912 152 Q CA -0.906 54.860 55.803 -0.063 0.000 0.789 152 Q CB 2.142 30.837 28.738 -0.071 0.000 1.498 152 Q HN 0.761 nan 8.270 nan 0.000 0.408 153 K N -0.540 119.818 120.400 -0.070 0.000 1.884 153 K HA 0.691 5.011 4.320 -0.000 0.000 0.250 153 K C -0.224 176.330 176.600 -0.078 0.000 1.009 153 K CA -0.709 55.530 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 0.075 176.118 176.094 -0.084 0.000 1.069 154 V CA 0.384 62.640 62.300 -0.073 0.000 1.173 154 V CB 0.373 32.161 31.823 -0.058 0.000 0.925 154 V HN 0.522 nan 8.190 nan 0.000 0.492 155 Q N 3.637 123.385 119.800 -0.087 0.000 2.423 155 Q HA 0.360 4.700 4.340 -0.000 0.000 0.235 155 Q C -0.778 175.155 176.000 -0.113 0.000 1.100 155 Q CA -0.275 55.481 55.803 -0.077 0.000 0.908 155 Q CB 0.783 29.495 28.738 -0.044 0.000 1.312 155 Q HN 0.493 nan 8.270 nan 0.000 0.497 156 L N 2.984 124.158 121.223 -0.082 0.000 2.318 156 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 156 L C -0.530 176.328 176.870 -0.020 0.000 1.008 156 L CA 0.064 54.871 54.840 -0.055 0.000 0.846 156 L CB 1.788 43.819 42.059 -0.047 0.000 1.220 156 L HN 0.412 nan 8.230 nan 0.000 0.423 157 T N 2.479 117.029 114.554 -0.007 0.000 2.932 157 T HA 0.867 5.217 4.350 -0.000 0.000 0.289 157 T C -0.005 174.701 174.700 0.009 0.000 1.039 157 T CA -0.097 62.003 62.100 0.001 0.000 1.024 157 T CB 1.413 70.281 68.868 -0.000 0.000 1.090 157 T HN 0.696 nan 8.240 nan 0.000 0.496 158 G N 0.620 109.425 108.800 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 -0.595 174.310 174.900 0.010 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 0.228 4.578 4.350 -0.000 0.000 0.198 159 E C -2.873 173.734 176.600 0.012 0.000 1.093 159 E CA -0.955 55.450 56.400 0.009 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 0.314 177.639 177.300 0.041 0.000 1.239 160 P CA -0.396 62.729 63.100 0.042 0.000 0.783 160 P CB 0.454 32.199 31.700 0.074 0.000 1.515 161 V N -2.982 116.983 119.914 0.086 0.000 3.015 161 V HA -0.089 4.031 4.120 -0.000 0.000 0.268 161 V C -1.716 174.384 176.094 0.011 0.000 1.603 161 V CA 0.290 62.636 62.300 0.076 0.000 1.542 161 V CB -1.433 30.455 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 -0.000 119.579 119.600 -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 -0.008 0.000 1.059 163 M CA -1.063 54.229 55.300 -0.013 0.000 0.940 163 M CB 2.808 35.414 32.600 0.009 0.000 1.636 163 M HN -0.224 nan 8.290 nan 0.000 0.460 164 A N 4.980 127.764 122.820 -0.059 0.000 2.276 164 A HA 0.618 4.938 4.320 -0.000 0.000 0.300 164 A C -0.603 177.074 177.584 0.155 0.000 1.235 164 A CA -0.552 51.466 52.037 -0.032 0.000 0.867 164 A CB 0.465 19.295 19.000 -0.283 0.000 1.137 164 A HN 0.948 nan 8.150 nan 0.000 0.527 165 R N 2.137 122.834 120.500 0.328 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 0.497 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 6.512 125.420 118.600 0.513 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 0.069 0.000 1.056 166 c CA -0.529 55.861 56.329 0.102 0.000 1.535 166 c CB -0.230 42.002 42.510 -0.462 0.000 1.785 166 c HN 0.636 nan 8.230 nan 0.000 0.440 167 V N 5.575 125.534 119.914 0.075 0.000 2.637 167 V HA 0.439 4.559 4.120 -0.000 0.000 0.296 167 V C 0.382 176.479 176.094 0.005 0.000 1.046 167 V CA 0.803 63.139 62.300 0.061 0.000 1.066 167 V CB 1.809 33.668 31.823 0.059 0.000 0.968 167 V HN 0.854 nan 8.190 nan 0.000 0.483 168 S N 4.537 120.242 115.700 0.008 0.000 2.664 168 S HA 0.380 4.850 4.470 -0.000 0.000 0.262 168 S C -0.423 174.157 174.600 -0.032 0.000 1.229 168 S CA -0.323 57.864 58.200 -0.021 0.000 1.151 168 S CB 0.778 63.967 63.200 -0.019 0.000 1.054 168 S HN 1.048 nan 8.310 nan 0.000 0.483 169 T N 3.152 117.679 114.554 -0.046 0.000 2.767 169 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 169 T C 0.478 175.131 174.700 -0.078 0.000 0.973 169 T CA 0.824 62.884 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 2.874 111.616 108.800 -0.097 0.000 2.799 170 G HA2 0.272 4.232 3.960 -0.000 0.000 0.271 170 G HA3 0.272 4.232 3.960 -0.000 0.000 0.271 170 G C 0.122 174.955 174.900 -0.111 0.000 1.067 170 G CA -0.311 44.731 45.100 -0.097 0.000 1.251 170 G HN 1.369 nan 8.290 nan 0.000 0.560 171 G N 0.815 109.552 108.800 -0.106 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 0.439 175.318 174.900 -0.036 0.000 1.362 171 G CA 0.505 45.532 45.100 -0.122 0.000 1.226 171 G HN 0.801 nan 8.290 nan 0.000 0.599 172 R N 2.550 123.037 120.500 -0.022 0.000 2.094 172 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 172 R C -1.302 175.027 176.300 0.050 0.000 1.137 172 R CA 1.547 57.652 56.100 0.008 0.000 0.943 172 R CB -0.982 29.319 30.300 0.002 0.000 0.850 172 R HN 0.449 nan 8.270 nan 0.000 0.433 173 P HA 0.216 nan 4.420 nan 0.000 0.277 173 P C -2.625 174.774 177.300 0.166 0.000 1.354 173 P CA -1.688 61.479 63.100 0.111 0.000 0.891 173 P CB 0.772 32.522 31.700 0.084 0.000 1.058 174 P HA 0.017 nan 4.420 nan 0.000 0.262 174 P C 0.103 177.484 177.300 0.134 0.000 1.182 174 P CA 0.374 63.530 63.100 0.093 0.000 0.761 174 P CB 0.315 32.050 31.700 0.058 0.000 0.795 175 A N 4.165 127.073 122.820 0.147 0.000 2.454 175 A HA 0.139 4.459 4.320 -0.000 0.000 0.260 175 A C 0.712 178.345 177.584 0.081 0.000 1.106 175 A CA -0.427 51.708 52.037 0.164 0.000 0.780 175 A CB -0.135 18.943 19.000 0.131 0.000 1.044 175 A HN 0.571 nan 8.150 nan 0.000 0.498 176 Q N 3.764 123.605 119.800 0.068 0.000 2.489 176 Q HA 0.152 4.492 4.340 -0.000 0.000 0.231 176 Q C -0.132 175.870 176.000 0.004 0.000 1.273 176 Q CA 0.150 55.972 55.803 0.031 0.000 0.898 176 Q CB -0.873 27.878 28.738 0.023 0.000 1.545 176 Q HN 0.670 nan 8.270 nan 0.000 0.538 177 I N 0.355 120.914 120.570 -0.018 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 -0.092 0.000 1.109 177 I CA -0.317 60.932 61.300 -0.086 0.000 1.412 177 I CB 0.460 38.401 38.000 -0.097 0.000 1.396 177 I HN 0.373 nan 8.210 nan 0.000 0.543 178 T N 1.688 116.148 114.554 -0.157 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 -0.186 0.000 1.019 178 T CA -0.475 61.563 62.100 -0.103 0.000 1.004 178 T CB 0.356 69.199 68.868 -0.042 0.000 0.987 178 T HN 0.668 nan 8.240 nan 0.000 0.456 179 W N 4.709 125.952 121.300 -0.094 0.000 2.387 179 W HA 0.448 5.108 4.660 -0.000 0.000 0.310 179 W C 0.616 177.104 176.519 -0.051 0.000 1.181 179 W CA -0.222 57.061 57.345 -0.104 0.000 1.333 179 W CB 0.545 29.972 29.460 -0.055 0.000 1.286 179 W HN 0.915 nan 8.180 nan 0.000 0.455 180 H N 0.559 119.848 119.070 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 0.222 0.000 1.192 180 H CB 1.360 31.198 29.762 0.126 0.000 1.912 180 H HN 0.159 nan 8.280 nan 0.000 0.573 181 S N -0.622 115.314 115.700 0.393 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 0.432 58.780 58.200 0.248 0.000 1.285 181 S CB 0.484 63.760 63.200 0.127 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 0.291 176.603 176.300 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 41.198 40.800 0.038 0.000 1.707 182 D HN 0.471 nan 8.370 nan 0.000 0.522 183 L N -0.769 120.467 121.223 0.021 0.000 2.216 183 L HA 0.606 4.946 4.340 -0.000 0.000 0.260 183 L C 1.444 178.321 176.870 0.011 0.000 1.036 183 L CA -0.772 54.075 54.840 0.011 0.000 0.914 183 L CB 1.303 43.366 42.059 0.007 0.000 1.501 183 L HN -0.057 nan 8.230 nan 0.000 0.485 184 G N -0.826 107.978 108.800 0.006 0.000 3.061 184 G HA2 0.088 4.048 3.960 -0.000 0.000 0.208 184 G HA3 0.088 4.048 3.960 -0.000 0.000 0.208 184 G C 0.768 175.668 174.900 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 -0.018 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 0.185 119.784 119.600 -0.002 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 -0.004 0.000 1.240 186 M CA -0.003 55.302 55.300 0.008 0.000 1.210 186 M CB 0.204 32.840 32.600 0.060 0.000 1.281 186 M HN -0.101 nan 8.290 nan 0.000 0.515 187 P HA -0.023 nan 4.420 nan 0.000 0.231 187 P C -1.443 175.836 177.300 -0.035 0.000 1.210 187 P CA 1.070 64.165 63.100 -0.009 0.000 1.332 187 P CB -0.513 31.184 31.700 -0.005 0.000 1.594 188 Q N 0.408 120.175 119.800 -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 -0.105 0.000 1.205 188 Q CB 0.413 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 -0.215 114.247 114.554 -0.154 0.000 3.337 189 T HA 0.395 4.745 4.350 -0.000 0.000 0.321 189 T C -1.292 173.292 174.700 -0.194 0.000 0.852 189 T CA -0.178 61.837 62.100 -0.142 0.000 1.242 189 T CB 0.933 69.812 68.868 0.020 0.000 0.979 189 T HN 0.270 nan 8.240 nan 0.000 0.508 190 S N 2.863 118.312 115.700 -0.419 0.000 2.617 190 S HA 0.654 5.124 4.470 -0.000 0.000 0.283 190 S C -0.589 173.804 174.600 -0.345 0.000 1.189 190 S CA -0.527 57.434 58.200 -0.398 0.000 1.036 190 S CB 1.528 64.417 63.200 -0.518 0.000 1.014 190 S HN 0.820 nan 8.310 nan 0.000 0.522 191 Q N 2.402 122.138 119.800 -0.108 0.000 2.365 191 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 191 Q C -1.572 174.517 176.000 0.148 0.000 1.061 191 Q CA -0.801 55.024 55.803 0.036 0.000 0.816 191 Q CB 1.762 30.525 28.738 0.043 0.000 1.325 191 Q HN 0.544 nan 8.270 nan 0.000 0.446 192 V N 6.427 126.482 119.914 0.235 0.000 2.427 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 192 V C -1.803 174.409 176.094 0.196 0.000 1.046 192 V CA -1.007 61.438 62.300 0.241 0.000 0.970 192 V CB 0.632 32.628 31.823 0.289 0.000 1.001 192 V HN 0.749 nan 8.190 nan 0.000 0.476 193 P HA 0.183 nan 4.420 nan 0.000 0.312 193 P C 0.159 177.580 177.300 0.203 0.000 1.307 193 P CA -0.257 62.933 63.100 0.151 0.000 0.738 193 P CB 0.717 32.489 31.700 0.120 0.000 1.422 194 G N -0.112 108.781 108.800 0.154 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 -0.443 174.567 174.900 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 3.140 123.108 119.950 0.030 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 0.020 0.000 1.143 195 F CA -1.709 56.305 58.000 0.024 0.000 1.216 195 F CB 0.633 39.647 39.000 0.024 0.000 1.512 195 F HN 0.287 nan 8.300 nan 0.000 0.573 196 L N 3.119 124.300 121.223 -0.070 0.000 2.499 196 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 196 L C 0.496 177.285 176.870 -0.135 0.000 1.195 196 L CA 0.194 54.957 54.840 -0.128 0.000 0.882 196 L CB 0.967 43.000 42.059 -0.043 0.000 1.133 196 L HN 0.772 nan 8.230 nan 0.000 0.483 197 S N 2.988 118.584 115.700 -0.173 0.000 2.661 197 S HA 0.429 4.899 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 -0.116 0.000 0.986 197 S CB 0.773 63.893 63.200 -0.133 0.000 1.008 197 S HN 1.092 nan 8.310 nan 0.000 0.565 198 G N 1.448 110.222 108.800 -0.044 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 0.756 175.639 174.900 -0.028 0.000 0.700 198 G CA 0.969 46.053 45.100 -0.027 0.000 1.304 198 G HN 1.183 nan 8.290 nan 0.000 0.289 199 T N -0.492 114.050 114.554 -0.020 0.000 8.985 199 T HA -0.280 4.070 4.350 -0.000 0.000 0.339 199 T C 0.662 175.347 174.700 -0.024 0.000 1.929 199 T CA 1.499 63.590 62.100 -0.015 0.000 2.929 199 T CB -1.051 67.812 68.868 -0.008 0.000 2.454 199 T HN 0.902 nan 8.240 nan 0.000 1.140 200 V N 1.865 121.753 119.914 -0.043 0.000 2.540 200 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 200 V C 0.196 176.244 176.094 -0.077 0.000 1.035 200 V CA -0.330 61.936 62.300 -0.056 0.000 0.873 200 V CB 2.188 33.971 31.823 -0.067 0.000 0.992 200 V HN 0.372 nan 8.190 nan 0.000 0.428 201 T N 5.254 119.770 114.554 -0.064 0.000 2.909 201 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 201 T C -0.544 174.094 174.700 -0.104 0.000 1.005 201 T CA -0.144 61.911 62.100 -0.074 0.000 1.084 201 T CB 1.573 70.427 68.868 -0.023 0.000 0.975 201 T HN 0.611 nan 8.240 nan 0.000 0.509 202 V N 2.069 121.889 119.914 -0.157 0.000 2.789 202 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 202 V C -0.517 175.530 176.094 -0.078 0.000 1.073 202 V CA -0.193 62.006 62.300 -0.169 0.000 0.921 202 V CB 2.300 33.932 31.823 -0.318 0.000 1.009 202 V HN 1.036 nan 8.190 nan 0.000 0.426 203 T N 3.542 118.096 114.554 0.000 0.000 2.841 203 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 203 T C -1.284 173.484 174.700 0.114 0.000 1.166 203 T CA -0.267 61.885 62.100 0.087 0.000 1.007 203 T CB 1.991 70.903 68.868 0.074 0.000 1.253 203 T HN 0.888 nan 8.240 nan 0.000 0.511 204 S N 1.959 117.764 115.700 0.176 0.000 2.706 204 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 204 S C -1.480 173.301 174.600 0.302 0.000 1.163 204 S CA -0.549 57.782 58.200 0.218 0.000 1.042 204 S CB 1.103 64.450 63.200 0.245 0.000 1.079 204 S HN 0.713 nan 8.310 nan 0.000 0.474 205 L N 5.847 127.220 121.223 0.250 0.000 2.289 205 L HA 0.781 5.121 4.340 -0.000 0.000 0.285 205 L C -0.829 176.402 176.870 0.601 0.000 1.049 205 L CA 0.020 55.034 54.840 0.289 0.000 0.804 205 L CB 0.355 42.503 42.059 0.149 0.000 1.195 205 L HN 0.774 nan 8.230 nan 0.000 0.428 206 W N 6.390 127.901 121.300 0.353 0.000 3.107 206 W HA 0.707 5.367 4.660 -0.000 0.000 0.331 206 W C -1.657 174.838 176.519 -0.039 0.000 1.204 206 W CA -1.322 56.157 57.345 0.223 0.000 1.184 206 W CB 0.842 30.380 29.460 0.129 0.000 1.421 206 W HN 0.602 nan 8.180 nan 0.000 0.544 207 I N 0.652 121.207 120.570 -0.026 0.000 2.827 207 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 207 I C -0.170 175.907 176.117 -0.065 0.000 1.235 207 I CA -1.548 59.601 61.300 -0.251 0.000 1.021 207 I CB 2.196 39.806 38.000 -0.650 0.000 1.259 207 I HN 0.645 nan 8.210 nan 0.000 0.427 208 L N 5.922 127.136 121.223 -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 0.550 55.368 54.840 -0.037 0.000 1.255 208 L CB -0.508 41.561 42.059 0.015 0.000 1.713 208 L HN 1.309 nan 8.230 nan 0.000 0.868 209 V N 1.715 121.555 119.914 -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 0.333 62.580 62.300 -0.089 0.000 1.388 209 V CB -1.031 30.717 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 0.719 178.012 177.300 -0.012 0.000 1.027 210 P CA 1.796 64.888 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 -3.162 112.531 115.700 -0.010 0.000 2.536 211 S HA 0.602 5.072 4.470 -0.000 0.000 0.298 211 S C 0.203 174.800 174.600 -0.005 0.000 1.083 211 S CA 0.461 58.657 58.200 -0.006 0.000 0.995 211 S CB 0.839 64.038 63.200 -0.001 0.000 1.058 211 S HN 0.542 nan 8.310 nan 0.000 0.488 212 S N 3.020 118.719 115.700 -0.002 0.000 6.227 212 S HA -0.030 4.440 4.470 -0.000 0.000 0.066 212 S C 0.312 174.919 174.600 0.013 0.000 1.240 212 S CA 0.418 58.622 58.200 0.006 0.000 1.264 212 S CB -0.950 62.254 63.200 0.008 0.000 1.321 212 S HN 0.653 nan 8.310 nan 0.000 0.472 213 Q N 0.510 120.318 119.800 0.013 0.000 1.618 213 Q HA 0.448 4.788 4.340 -0.000 0.000 0.147 213 Q C 0.340 176.352 176.000 0.019 0.000 0.403 213 Q CA 0.668 56.484 55.803 0.022 0.000 0.687 213 Q CB 0.304 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 2.634 122.558 119.914 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 63.832 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 0.693 nan 8.190 nan 0.000 0.495 215 D N 1.317 121.728 120.400 0.018 0.000 2.098 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.207 215 D C 1.225 177.532 176.300 0.011 0.000 0.979 215 D CA 2.437 56.446 54.000 0.016 0.000 0.878 215 D CB -0.158 40.654 40.800 0.020 0.000 1.028 215 D HN 0.887 nan 8.370 nan 0.000 0.452 216 G N -1.310 107.500 108.800 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 -0.243 174.671 174.900 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 0.660 121.075 120.400 0.026 0.000 2.203 217 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 217 K C -0.241 176.391 176.600 0.054 0.000 0.944 217 K CA -0.707 55.601 56.287 0.035 0.000 0.829 217 K CB 1.832 34.350 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 -0.366 175.716 176.000 0.137 0.000 1.412 218 Q CA -0.196 55.661 55.803 0.090 0.000 0.991 218 Q CB 0.326 29.111 28.738 0.078 0.000 1.688 218 Q HN 0.250 nan 8.270 nan 0.000 0.554 219 V N 2.262 122.265 119.914 0.150 0.000 2.421 219 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 219 V C -0.316 176.010 176.094 0.386 0.000 1.031 219 V CA 0.520 62.956 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 6.596 121.373 114.554 0.371 0.000 2.770 220 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 220 T C -0.304 174.336 174.700 -0.099 0.000 0.988 220 T CA -0.317 61.894 62.100 0.185 0.000 0.957 220 T CB 0.947 69.928 68.868 0.189 0.000 0.930 220 T HN 0.831 nan 8.240 nan 0.000 0.443 221 c N 4.829 123.184 118.600 -0.408 0.000 2.325 221 c HA 0.490 5.060 4.570 -0.000 0.000 0.347 221 c C 0.510 174.308 174.090 -0.488 0.000 1.263 221 c CA -0.726 55.093 56.329 -0.850 0.000 1.806 221 c CB -0.982 40.613 42.510 -1.525 0.000 2.405 221 c HN 0.926 nan 8.230 nan 0.000 0.537 222 K N 5.862 126.005 120.400 -0.427 0.000 2.300 222 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 222 K C -0.961 175.549 176.600 -0.149 0.000 1.083 222 K CA -0.349 55.808 56.287 -0.217 0.000 0.958 222 K CB 0.626 33.044 32.500 -0.137 0.000 1.318 222 K HN 0.671 nan 8.250 nan 0.000 0.448 223 V N 4.458 124.309 119.914 -0.105 0.000 2.407 223 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 223 V C 0.497 176.663 176.094 0.120 0.000 1.037 223 V CA -0.449 61.835 62.300 -0.027 0.000 0.900 223 V CB 1.271 33.060 31.823 -0.056 0.000 0.983 223 V HN 0.830 nan 8.190 nan 0.000 0.459 224 E N 2.192 122.480 120.200 0.147 0.000 3.700 224 E HA 0.335 4.685 4.350 -0.000 0.000 0.357 224 E C 0.615 177.388 176.600 0.289 0.000 0.577 224 E CA 0.052 56.568 56.400 0.193 0.000 1.888 224 E CB 0.393 30.137 29.700 0.074 0.000 2.230 224 E HN 0.875 nan 8.360 nan 0.000 0.479 225 H N -0.406 118.677 119.070 0.022 0.000 4.189 225 H HA -0.139 4.417 4.556 -0.000 0.000 0.124 225 H C -0.386 174.876 175.328 -0.110 0.000 0.657 225 H CA 1.345 57.392 56.048 -0.003 0.000 1.208 225 H CB -0.887 28.939 29.762 0.107 0.000 0.593 225 H HN 0.520 nan 8.280 nan 0.000 0.639 226 E N -1.134 118.937 120.200 -0.214 0.000 3.801 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.319 226 E C 0.261 176.656 176.600 -0.342 0.000 0.784 226 E CA 1.238 57.474 56.400 -0.272 0.000 1.183 226 E CB -1.527 28.061 29.700 -0.187 0.000 1.601 226 E HN 0.572 nan 8.360 nan 0.000 0.441 227 S N -1.139 114.280 115.700 -0.468 0.000 2.552 227 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 227 S C 0.824 174.858 174.600 -0.943 0.000 1.168 227 S CA -0.430 57.521 58.200 -0.414 0.000 1.026 227 S CB 0.064 63.415 63.200 0.252 0.000 1.120 227 S HN 0.439 nan 8.310 nan 0.000 0.514 228 F N -0.193 119.669 119.950 -0.147 0.000 1.398 228 F HA -0.344 4.183 4.527 -0.000 0.000 0.069 228 F C 0.877 176.633 175.800 -0.074 0.000 0.152 228 F CA 1.035 58.956 58.000 -0.132 0.000 0.300 228 F CB -1.509 37.444 39.000 -0.078 0.000 0.715 228 F HN 0.451 nan 8.300 nan 0.000 0.665 229 E N 0.865 121.278 120.200 0.356 0.000 3.349 229 E HA 0.311 4.661 4.350 -0.000 0.000 0.412 229 E C -0.315 176.399 176.600 0.190 0.000 0.363 229 E CA 0.339 56.846 56.400 0.177 0.000 2.411 229 E CB -0.112 29.667 29.700 0.132 0.000 2.217 229 E HN 0.536 nan 8.360 nan 0.000 0.453 230 K N 1.166 121.674 120.400 0.180 0.000 2.270 230 K HA 0.343 4.663 4.320 -0.000 0.000 0.276 230 K C -2.540 174.232 176.600 0.286 0.000 1.023 230 K CA -1.490 54.891 56.287 0.156 0.000 0.955 230 K CB -0.217 32.338 32.500 0.092 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 -0.788 176.638 177.300 0.209 0.000 1.179 231 P CA -0.026 63.284 63.100 0.350 0.000 0.763 231 P CB 0.392 32.190 31.700 0.164 0.000 0.806 232 Q N 2.201 122.089 119.800 0.146 0.000 2.318 232 Q HA 0.036 4.376 4.340 -0.000 0.000 0.270 232 Q C -0.722 175.240 176.000 -0.064 0.000 1.237 232 Q CA 0.219 55.978 55.803 -0.074 0.000 0.937 232 Q CB -0.646 27.984 28.738 -0.181 0.000 1.375 232 Q HN 0.386 nan 8.270 nan 0.000 0.452 233 L N 6.522 127.717 121.223 -0.046 0.000 2.259 233 L HA 0.298 4.638 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 -0.502 54.310 54.840 -0.047 0.000 0.824 233 L CB 0.323 42.387 42.059 0.007 0.000 1.206 233 L HN 0.515 nan 8.230 nan 0.000 0.429 234 L N 1.186 122.351 121.223 -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 54.403 54.840 -0.068 0.000 0.836 234 L CB 1.490 43.490 42.059 -0.099 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 0.794 5.144 4.350 -0.000 0.000 0.282 235 T C -0.059 174.703 174.700 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 0.644 nan 8.240 nan 0.000 0.465 236 V N 1.951 121.949 119.914 0.139 0.000 3.069 236 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 236 V C 0.231 176.373 176.094 0.081 0.000 1.369 236 V CA -0.342 62.025 62.300 0.112 0.000 1.047 236 V CB 1.006 32.918 31.823 0.148 0.000 1.098 236 V HN 1.005 nan 8.190 nan 0.000 0.473 237 S N -0.139 115.595 115.700 0.056 0.000 3.565 237 S HA 0.906 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 1.438 64.651 63.200 0.021 0.000 1.198 237 S HN 1.299 nan 8.310 nan 0.000 0.697 238 L N -0.193 121.028 121.223 -0.003 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 54.421 54.840 -0.021 0.000 0.851 238 L CB 2.291 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 2.605 117.127 114.554 -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 0.515 69.307 68.868 -0.126 0.000 0.930 239 T HN 0.240 nan 8.240 nan 0.000 0.494 240 V N 5.666 125.567 119.914 -0.022 0.000 2.328 240 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 240 V C -0.676 175.580 176.094 0.271 0.000 1.021 240 V CA -0.748 61.596 62.300 0.074 0.000 0.838 240 V CB -0.039 31.831 31.823 0.080 0.000 0.999 240 V HN 0.852 nan 8.190 nan 0.000 0.447 241 Y N 2.192 122.455 120.300 -0.063 0.000 2.581 241 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 241 Y C -0.234 175.538 175.900 -0.213 0.000 1.108 241 Y CA -1.307 56.741 58.100 -0.087 0.000 1.033 241 Y CB 2.237 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