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 3eow_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 62.256 62.300 -0.073 0.000 1.235 30 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 31 V N 2.436 122.288 119.914 -0.102 0.000 2.406 31 V HA 0.694 4.814 4.120 0.000 0.000 0.272 31 V C -0.226 175.829 176.094 -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 3.565 123.333 119.800 -0.052 0.000 3.048 32 Q HA 0.499 4.839 4.340 0.000 0.000 0.337 32 Q C -0.068 175.953 176.000 0.036 0.000 0.845 32 Q CA -0.268 55.529 55.803 -0.010 0.000 0.942 32 Q CB 1.743 30.472 28.738 -0.014 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 0.047 0.000 2.354 33 A HA 0.414 4.734 4.320 0.000 0.000 0.281 33 A C -1.542 176.097 177.584 0.092 0.000 1.174 33 A CA -0.885 51.214 52.037 0.104 0.000 0.828 33 A CB 0.190 19.242 19.000 0.086 0.000 1.099 33 A HN 0.266 nan 8.150 nan 0.000 0.516 34 P HA 0.062 nan 4.420 nan 0.000 0.261 34 P C 0.200 177.554 177.300 0.089 0.000 1.268 34 P CA 0.355 63.508 63.100 0.088 0.000 0.833 34 P CB 0.079 31.823 31.700 0.073 0.000 1.231 35 T N 2.898 117.524 114.554 0.121 0.000 2.933 35 T HA 0.095 4.445 4.350 0.000 0.000 0.263 35 T C 0.316 175.044 174.700 0.047 0.000 0.925 35 T CA 0.429 62.596 62.100 0.111 0.000 1.156 35 T CB -0.529 68.431 68.868 0.153 0.000 0.916 35 T HN 0.089 nan 8.240 nan 0.000 0.601 36 Q N 2.780 122.583 119.800 0.006 0.000 3.064 36 Q HA 0.305 4.645 4.340 0.000 0.000 0.258 36 Q C -0.507 175.453 176.000 -0.067 0.000 0.972 36 Q CA -0.401 55.356 55.803 -0.077 0.000 0.761 36 Q CB 1.328 30.004 28.738 -0.104 0.000 1.281 36 Q HN 0.592 nan 8.270 nan 0.000 0.455 37 V N -0.761 119.135 119.914 -0.031 0.000 2.384 37 V HA 0.687 4.807 4.120 0.000 0.000 0.287 37 V C -2.705 173.394 176.094 0.008 0.000 1.020 37 V CA -2.535 59.770 62.300 0.007 0.000 0.850 37 V CB 1.531 33.387 31.823 0.056 0.000 0.987 37 V HN 0.187 nan 8.190 nan 0.000 0.436 38 P HA 0.552 nan 4.420 nan 0.000 0.291 38 P C 0.760 178.119 177.300 0.098 0.000 1.378 38 P CA 0.492 63.620 63.100 0.047 0.000 0.853 38 P CB 0.948 32.664 31.700 0.026 0.000 1.002 39 G N 2.675 111.555 108.800 0.132 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 -0.083 174.910 174.900 0.155 0.000 1.003 39 G CA -0.794 44.377 45.100 0.119 0.000 0.666 39 G HN 0.426 nan 8.290 nan 0.000 0.506 40 F N 1.726 121.700 119.950 0.040 0.000 2.623 40 F HA 0.327 4.854 4.527 0.000 0.000 0.381 40 F C 0.983 176.821 175.800 0.062 0.000 1.081 40 F CA 0.328 58.359 58.000 0.051 0.000 1.293 40 F CB 0.475 39.503 39.000 0.047 0.000 1.006 40 F HN 0.178 nan 8.300 nan 0.000 0.578 41 L N 4.706 125.662 121.223 -0.444 0.000 2.358 41 L HA 0.661 5.001 4.340 0.000 0.000 0.268 41 L C 0.657 177.398 176.870 -0.215 0.000 1.032 41 L CA 0.629 55.327 54.840 -0.236 0.000 0.805 41 L CB 1.226 43.163 42.059 -0.203 0.000 1.253 41 L HN 0.825 nan 8.230 nan 0.000 0.452 42 G N 2.090 110.859 108.800 -0.052 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 0.039 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 0.739 121.183 120.400 0.074 0.000 2.625 43 D HA 0.661 5.301 4.640 0.000 0.000 0.213 43 D C 0.552 176.942 176.300 0.151 0.000 1.271 43 D CA 0.404 54.478 54.000 0.123 0.000 1.161 43 D CB 0.130 41.010 40.800 0.132 0.000 1.173 43 D HN 0.834 nan 8.370 nan 0.000 0.549 44 S N -1.136 114.672 115.700 0.179 0.000 2.588 44 S HA 0.725 5.195 4.470 0.000 0.000 0.275 44 S C -0.630 174.098 174.600 0.214 0.000 1.130 44 S CA -0.850 57.487 58.200 0.230 0.000 0.855 44 S CB 1.579 65.014 63.200 0.392 0.000 1.116 44 S HN 0.861 nan 8.310 nan 0.000 0.472 45 V N -1.643 118.372 119.914 0.169 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 0.036 0.000 1.181 45 V CA -0.696 61.673 62.300 0.116 0.000 1.054 45 V CB 1.071 32.971 31.823 0.128 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 0.008 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 1.144 69.978 68.868 -0.058 0.000 1.013 46 T HN 0.640 nan 8.240 nan 0.000 0.518 47 L N 3.037 124.171 121.223 -0.148 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 -0.078 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 0.105 0.000 1.261 48 P CA -0.694 62.371 63.100 -0.058 0.000 0.800 48 P CB 1.192 32.876 31.700 -0.027 0.000 1.066 49 c N 2.049 120.592 118.600 -0.094 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 -0.460 55.929 56.329 0.100 0.000 1.282 49 c CB -1.355 41.391 42.510 0.393 0.000 1.749 49 c HN 0.443 nan 8.230 nan 0.000 0.489 50 Y N 4.700 125.102 120.300 0.170 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 0.061 0.000 1.008 50 Y CA -0.781 57.388 58.100 0.115 0.000 1.129 50 Y CB 1.346 39.842 38.460 0.061 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 -0.332 176.511 176.870 -0.045 0.000 1.132 51 L CA -0.297 54.486 54.840 -0.094 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 1.717 121.519 119.800 0.004 0.000 2.300 52 Q HA 0.310 4.650 4.340 0.000 0.000 0.280 52 Q C -0.523 175.460 176.000 -0.029 0.000 1.033 52 Q CA -0.205 55.602 55.803 0.005 0.000 0.903 52 Q CB 0.901 29.642 28.738 0.004 0.000 1.195 52 Q HN 0.486 nan 8.270 nan 0.000 0.386 53 V N 3.240 123.145 119.914 -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 -0.010 0.000 1.028 53 V CA -2.126 60.162 62.300 -0.021 0.000 0.851 53 V CB 0.454 32.273 31.823 -0.006 0.000 1.000 53 V HN 0.734 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 32.243 31.700 -0.014 0.000 0.864 55 N N 1.118 119.818 118.700 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 1.175 120.775 119.600 -0.000 0.000 2.292 56 M HA 0.131 4.611 4.480 0.000 0.000 0.449 56 M C -1.541 174.757 176.300 -0.003 0.000 1.019 56 M CA 0.445 55.744 55.300 -0.002 0.000 1.082 56 M CB 0.487 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 -0.183 176.425 176.600 0.013 0.000 1.168 57 E CA -0.482 55.919 56.400 0.001 0.000 1.254 57 E CB 0.830 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 0.020 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 0.583 62.908 62.300 0.042 0.000 1.191 58 V CB 1.381 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 6.581 121.190 114.554 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 0.056 68.957 68.868 0.055 0.000 0.927 59 T HN 0.859 nan 8.240 nan 0.000 0.456 60 H N 0.874 120.016 119.070 0.119 0.000 2.907 60 H HA 0.309 4.865 4.556 0.000 0.000 0.361 60 H C 1.037 176.475 175.328 0.185 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 0.156 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 1.177 63.547 62.300 0.116 0.000 1.064 61 V CB -0.627 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 0.043 174.562 174.600 -0.134 0.000 0.971 62 S CA 0.472 58.592 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 0.141 119.871 119.800 -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 -0.590 55.067 55.803 -0.244 0.000 0.900 63 Q CB 0.955 29.539 28.738 -0.258 0.000 1.229 63 Q HN 0.373 nan 8.270 nan 0.000 0.439 64 L N 1.331 122.285 121.223 -0.449 0.000 2.333 64 L HA 0.566 4.906 4.340 0.000 0.000 0.280 64 L C -1.107 175.524 176.870 -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 -1.410 173.402 174.700 0.186 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 0.030 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 0.099 0.000 1.028 66 W CA -0.746 56.649 57.345 0.083 0.000 1.228 66 W CB 1.293 30.824 29.460 0.118 0.000 1.356 66 W HN 0.795 nan 8.180 nan 0.000 0.452 67 A N 5.335 128.281 122.820 0.209 0.000 2.303 67 A HA 0.757 5.077 4.320 0.000 0.000 0.320 67 A C 0.090 177.794 177.584 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 19.821 19.000 0.076 0.000 1.188 67 A HN 0.597 nan 8.150 nan 0.000 0.492 68 R N 1.779 122.398 120.500 0.198 0.000 2.652 68 R HA 0.277 4.617 4.340 0.000 0.000 0.271 68 R C -1.141 175.138 176.300 -0.036 0.000 1.129 68 R CA 0.123 56.256 56.100 0.055 0.000 1.200 68 R CB 0.185 30.512 30.300 0.045 0.000 1.146 68 R HN 0.847 nan 8.270 nan 0.000 0.581 69 H N -1.255 117.623 119.070 -0.318 0.000 2.696 69 H HA 0.311 4.867 4.556 0.000 0.000 0.221 69 H C -0.988 174.160 175.328 -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 2.196 110.831 108.800 -0.275 0.000 3.444 70 G HA2 -0.153 3.807 3.960 0.000 0.000 0.685 70 G HA3 -0.153 3.807 3.960 0.000 0.000 0.685 70 G C -0.689 174.083 174.900 -0.215 0.000 1.145 70 G CA -0.645 44.327 45.100 -0.214 0.000 0.973 70 G HN 0.426 nan 8.290 nan 0.000 0.525 71 E N 1.505 121.623 120.200 -0.137 0.000 1.842 71 E HA 0.440 4.790 4.350 0.000 0.000 0.278 71 E C 0.517 177.070 176.600 -0.078 0.000 1.171 71 E CA -0.017 56.317 56.400 -0.109 0.000 1.127 71 E CB -0.346 29.309 29.700 -0.073 0.000 1.100 71 E HN 0.404 nan 8.360 nan 0.000 0.456 72 S N 2.973 118.617 115.700 -0.094 0.000 2.642 72 S HA 0.514 4.984 4.470 0.000 0.000 0.309 72 S C 0.263 174.837 174.600 -0.043 0.000 1.125 72 S CA -0.198 57.970 58.200 -0.054 0.000 1.055 72 S CB 1.020 64.190 63.200 -0.050 0.000 1.157 72 S HN 0.477 nan 8.310 nan 0.000 0.513 73 G N 1.409 110.192 108.800 -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 -0.019 174.873 174.900 -0.014 0.000 1.333 73 G CA -0.732 44.353 45.100 -0.024 0.000 0.923 73 G HN 0.574 nan 8.290 nan 0.000 0.559 74 S N -0.514 115.181 115.700 -0.009 0.000 2.569 74 S HA 0.514 4.984 4.470 0.000 0.000 0.215 74 S C -0.301 174.303 174.600 0.005 0.000 1.096 74 S CA -0.731 57.464 58.200 -0.009 0.000 1.183 74 S CB -0.215 62.975 63.200 -0.018 0.000 1.324 74 S HN 0.694 nan 8.310 nan 0.000 0.421 75 M N -1.152 118.461 119.600 0.021 0.000 2.322 75 M HA 0.911 5.391 4.480 0.000 0.000 0.285 75 M C -1.123 175.223 176.300 0.077 0.000 1.119 75 M CA -0.748 54.581 55.300 0.047 0.000 0.953 75 M CB 1.543 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 2.337 125.230 122.820 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 0.327 19.434 19.000 0.180 0.000 1.371 76 A HN 0.744 nan 8.150 nan 0.000 0.700 77 V N 0.771 120.805 119.914 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 1.667 33.557 31.823 0.113 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 -0.041 0.000 2.368 78 F HA 0.561 5.088 4.527 0.000 0.000 0.362 78 F C -0.174 175.469 175.800 -0.260 0.000 1.137 78 F CA -0.014 57.689 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 4.308 122.911 119.070 -0.779 0.000 2.622 79 H HA 0.431 4.987 4.556 0.000 0.000 0.363 79 H C -1.281 173.557 175.328 -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 31.174 29.762 -0.336 0.000 1.643 79 H HN 0.709 nan 8.280 nan 0.000 0.531 80 Q N 3.588 122.589 119.800 -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 1.003 115.308 114.554 -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 -0.278 28.457 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 0.462 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 0.135 nan 4.420 nan 0.000 0.262 84 P C -0.165 177.191 177.300 0.094 0.000 1.199 84 P CA 0.159 63.261 63.100 0.004 0.000 0.763 84 P CB 1.142 32.938 31.700 0.161 0.000 0.790 85 S N 3.285 118.974 115.700 -0.018 0.000 2.433 85 S HA 0.385 4.855 4.470 0.000 0.000 0.310 85 S C -0.953 173.762 174.600 0.192 0.000 1.097 85 S CA -0.554 57.715 58.200 0.114 0.000 1.103 85 S CB -0.075 63.160 63.200 0.058 0.000 0.992 85 S HN 0.177 nan 8.310 nan 0.000 0.469 86 Y N 3.518 123.968 120.300 0.249 0.000 2.600 86 Y HA 0.258 4.808 4.550 0.000 0.000 0.351 86 Y C 1.059 177.066 175.900 0.177 0.000 1.042 86 Y CA -0.093 58.191 58.100 0.307 0.000 1.333 86 Y CB 0.604 39.141 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 -0.756 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 0.079 4.429 4.350 0.000 0.000 0.253 88 E C -0.638 176.035 176.600 0.121 0.000 1.268 88 E CA 0.445 56.921 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 3.718 119.508 115.700 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 0.173 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 2.108 122.541 120.400 0.054 0.000 2.242 90 K HA -0.110 4.210 4.320 0.000 0.000 0.206 90 K C 0.712 177.305 176.600 -0.013 0.000 1.045 90 K CA 1.373 57.662 56.287 0.004 0.000 0.930 90 K CB -0.096 32.401 32.500 -0.005 0.000 0.726 90 K HN 0.518 nan 8.250 nan 0.000 0.462 91 R N 0.874 121.384 120.500 0.016 0.000 4.496 91 R HA 0.277 4.618 4.340 0.000 0.000 0.211 91 R C -0.655 175.601 176.300 -0.072 0.000 1.738 91 R CA 0.004 56.111 56.100 0.013 0.000 1.528 91 R CB -0.123 30.207 30.300 0.049 0.000 1.414 91 R HN 0.020 nan 8.270 nan 0.000 0.812 92 L N 0.062 121.209 121.223 -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 -0.282 0.000 0.818 92 L CB 2.810 44.711 42.059 -0.263 0.000 1.369 92 L HN 0.306 nan 8.230 nan 0.000 0.412 93 E N 2.271 122.132 120.200 -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 -0.425 0.000 1.185 93 E HN 0.405 nan 8.360 nan 0.000 0.415 94 F N 3.734 123.585 119.950 -0.166 0.000 2.426 94 F HA 0.351 4.878 4.527 0.000 0.000 0.348 94 F C 0.102 175.798 175.800 -0.174 0.000 1.124 94 F CA -1.215 56.597 58.000 -0.314 0.000 1.008 94 F CB 1.765 40.595 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 -0.044 0.000 2.320 95 V HA 0.877 4.997 4.120 0.000 0.000 0.268 95 V C -0.472 175.590 176.094 -0.054 0.000 1.021 95 V CA -0.558 61.723 62.300 -0.030 0.000 0.813 95 V CB 0.459 32.259 31.823 -0.039 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 0.286 177.891 177.584 0.036 0.000 1.059 96 A CA -0.360 51.681 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 1.734 124.575 122.820 0.035 0.000 3.030 97 A HA 0.443 4.763 4.320 0.000 0.000 0.273 97 A C 0.786 178.395 177.584 0.041 0.000 1.841 97 A CA 0.226 52.287 52.037 0.040 0.000 1.479 97 A CB -0.909 18.115 19.000 0.041 0.000 1.048 97 A HN 0.736 nan 8.150 nan 0.000 0.612 98 R N 1.320 121.845 120.500 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 0.006 56.125 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 -2.915 118.321 121.223 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 2.424 57.278 54.840 0.024 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 -0.314 108.510 108.800 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 -2.168 120.695 122.820 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 0.169 19.277 19.000 0.181 0.000 1.323 101 A HN 0.558 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 0.143 176.790 176.600 0.079 0.000 1.295 102 E CA -0.382 56.062 56.400 0.073 0.000 1.670 102 E CB -0.098 29.640 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 0.485 4.825 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 -0.825 54.054 54.840 0.065 0.000 2.145 103 L CB -0.838 41.244 42.059 0.038 0.000 2.671 103 L HN 0.042 nan 8.230 nan 0.000 0.594 104 R N 1.603 122.200 120.500 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 -0.129 56.122 56.100 0.252 0.000 0.966 104 R CB -0.729 29.809 30.300 0.397 0.000 1.049 104 R HN 0.354 nan 8.270 nan 0.000 0.477 105 D N 1.394 121.886 120.400 0.153 0.000 3.068 105 D HA 0.212 4.852 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 0.091 0.000 0.877 105 D CB 0.727 41.660 40.800 0.222 0.000 1.088 105 D HN 0.449 nan 8.370 nan 0.000 0.489 106 A N 0.175 122.966 122.820 -0.049 0.000 2.386 106 A HA 0.554 4.874 4.320 0.000 0.000 0.248 106 A C 0.443 177.845 177.584 -0.304 0.000 1.082 106 A CA -0.109 51.835 52.037 -0.156 0.000 0.789 106 A CB 0.569 19.488 19.000 -0.136 0.000 1.025 106 A HN 0.171 nan 8.150 nan 0.000 0.490 107 S N 0.548 116.045 115.700 -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 -0.233 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 1.286 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 -1.622 174.341 176.300 -0.561 0.000 1.046 109 R CA -0.457 55.364 56.100 -0.466 0.000 0.906 109 R CB 1.466 31.467 30.300 -0.499 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 -0.432 0.000 2.065 110 M HA 0.364 4.844 4.480 0.000 0.000 0.332 110 M C -1.496 174.700 176.300 -0.172 0.000 0.988 110 M CA -0.471 54.644 55.300 -0.308 0.000 0.944 110 M CB 0.622 33.115 32.600 -0.177 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 2.569 111 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 -0.021 0.000 0.919 111 F CB 1.667 40.657 39.000 -0.018 0.000 1.211 111 F HN 0.508 nan 8.300 nan 0.000 0.446 112 G N 1.676 110.628 108.800 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 0.623 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 0.047 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 55.956 56.100 0.041 0.000 1.160 114 R CB 1.113 31.435 30.300 0.037 0.000 1.054 114 R HN -0.091 nan 8.270 nan 0.000 0.507 115 V N 4.941 124.880 119.914 0.041 0.000 2.070 115 V HA 0.003 4.123 4.120 0.000 0.000 0.239 115 V C 0.372 176.507 176.094 0.069 0.000 1.472 115 V CA 0.507 62.838 62.300 0.052 0.000 1.453 115 V CB -0.523 31.322 31.823 0.037 0.000 1.503 115 V HN 0.515 nan 8.190 nan 0.000 0.501 116 E N 3.783 124.037 120.200 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 0.754 121.228 120.400 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 53.675 54.000 0.156 0.000 1.098 117 D CB 0.534 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 -2.003 118.281 120.200 0.140 0.000 2.317 118 E HA 0.554 4.904 4.350 0.000 0.000 0.270 118 E C 0.040 176.650 176.600 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 31.957 29.700 0.329 0.000 1.227 118 E HN 0.758 nan 8.360 nan 0.000 0.434 119 G N 1.606 110.318 108.800 -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 -1.508 172.874 174.600 -0.363 0.000 1.112 120 S CA -0.639 57.385 58.200 -0.293 0.000 0.823 120 S CB 1.505 64.252 63.200 -0.755 0.000 1.111 120 S HN 1.531 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 0.447 176.309 175.900 -0.064 0.000 1.019 121 Y CA -0.406 57.772 58.100 0.129 0.000 1.032 121 Y CB 2.517 41.158 38.460 0.303 0.000 1.284 121 Y HN 1.025 nan 8.280 nan 0.000 0.466 122 T N -1.902 112.638 114.554 -0.022 0.000 2.926 122 T HA 0.629 4.979 4.350 0.000 0.000 0.289 122 T C -1.335 172.947 174.700 -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 3.550 121.779 118.600 -0.618 0.000 2.789 123 c HA 0.665 5.235 4.570 0.000 0.000 0.324 123 c C -0.909 173.040 174.090 -0.235 0.000 1.042 123 c CA -0.865 54.985 56.329 -0.797 0.000 1.396 123 c CB -1.475 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 2.592 123.694 121.223 -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 -0.028 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 0.005 0.000 1.060 125 F CA -0.938 57.066 58.000 0.006 0.000 0.997 125 F CB 2.060 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 -1.372 118.654 119.914 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 0.104 0.000 0.937 126 V CB 1.445 33.302 31.823 0.057 0.000 1.013 126 V HN 0.775 nan 8.190 nan 0.000 0.430 127 T N 1.777 116.377 114.554 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 0.108 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 58.600 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 0.241 176.268 176.000 0.044 0.000 1.053 130 Q CA 0.726 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 2.227 111.056 108.800 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 1.729 117.462 115.700 0.055 0.000 4.069 132 S HA 0.527 4.997 4.470 0.000 0.000 0.192 132 S C 0.404 175.035 174.600 0.052 0.000 1.441 132 S CA -0.226 58.007 58.200 0.054 0.000 0.994 132 S CB -0.008 63.209 63.200 0.029 0.000 1.456 132 S HN 0.839 nan 8.310 nan 0.000 0.458 133 R N -0.666 119.879 120.500 0.076 0.000 2.825 133 R HA 0.516 4.856 4.340 0.000 0.000 0.274 133 R C -1.543 174.813 176.300 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 -0.081 115.665 115.700 0.076 0.000 4.150 134 S HA 0.498 4.968 4.470 0.000 0.000 0.275 134 S C -1.803 172.816 174.600 0.031 0.000 1.004 134 S CA 0.156 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 3.327 123.256 119.914 0.025 0.000 2.888 135 V HA 0.478 4.598 4.120 0.000 0.000 0.309 135 V C -1.929 174.142 176.094 -0.037 0.000 1.114 135 V CA -0.866 61.431 62.300 -0.005 0.000 0.940 135 V CB 2.002 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 5.238 125.613 120.400 -0.042 0.000 2.351 136 D HA 0.405 5.045 4.640 0.000 0.000 0.251 136 D C -0.657 175.645 176.300 0.003 0.000 1.137 136 D CA -0.039 53.925 54.000 -0.060 0.000 0.879 136 D CB 2.290 43.032 40.800 -0.097 0.000 1.181 136 D HN 0.353 nan 8.370 nan 0.000 0.448 137 I N 2.862 123.450 120.570 0.030 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 0.226 0.000 1.267 137 I CA -0.418 60.946 61.300 0.108 0.000 1.055 137 I CB 1.530 39.547 38.000 0.029 0.000 1.294 137 I HN 0.591 nan 8.210 nan 0.000 0.429 138 W N 7.448 128.757 121.300 0.015 0.000 3.018 138 W HA 0.802 5.462 4.660 0.000 0.000 0.352 138 W C -1.795 174.770 176.519 0.077 0.000 1.230 138 W CA -0.614 56.779 57.345 0.080 0.000 1.162 138 W CB 1.306 30.792 29.460 0.043 0.000 1.483 138 W HN 0.629 nan 8.180 nan 0.000 0.584 139 L N -0.285 120.889 121.223 -0.082 0.000 2.951 139 L HA 0.328 4.668 4.340 0.000 0.000 0.230 139 L C 0.330 177.140 176.870 -0.099 0.000 0.840 139 L CA -0.738 53.789 54.840 -0.520 0.000 1.377 139 L CB 0.770 42.611 42.059 -0.364 0.000 1.599 139 L HN 0.543 nan 8.230 nan 0.000 0.447 140 R N -1.094 119.373 120.500 -0.056 0.000 2.948 140 R HA 0.591 4.931 4.340 0.000 0.000 0.216 140 R C -0.098 176.248 176.300 0.077 0.000 1.557 140 R CA 0.068 56.175 56.100 0.011 0.000 0.970 140 R CB 0.721 30.995 30.300 -0.044 0.000 2.255 140 R HN 0.335 nan 8.270 nan 0.000 0.527 141 V N -1.307 118.636 119.914 0.048 0.000 5.258 141 V HA 0.247 4.367 4.120 0.000 0.000 0.122 141 V C -0.388 175.688 176.094 -0.030 0.000 1.199 141 V CA -0.149 62.175 62.300 0.041 0.000 1.018 141 V CB -0.089 31.768 31.823 0.056 0.000 1.289 141 V HN 0.353 nan 8.190 nan 0.000 0.656 142 L N 0.591 121.781 121.223 -0.055 0.000 2.891 142 L HA 0.896 5.236 4.340 0.000 0.000 0.216 142 L C 0.314 177.055 176.870 -0.216 0.000 1.209 142 L CA 0.738 55.508 54.840 -0.117 0.000 0.957 142 L CB 1.441 43.486 42.059 -0.024 0.000 1.876 142 L HN 0.659 nan 8.230 nan 0.000 0.532 143 A N -0.435 122.304 122.820 -0.134 0.000 2.765 143 A HA 0.517 4.837 4.320 0.000 0.000 0.305 143 A C -1.619 175.897 177.584 -0.114 0.000 1.229 143 A CA -0.536 51.279 52.037 -0.371 0.000 0.653 143 A CB 1.096 19.606 19.000 -0.816 0.000 1.375 143 A HN 0.447 nan 8.150 nan 0.000 0.540 144 K N 0.538 120.835 120.400 -0.171 0.000 2.156 144 K HA 0.696 5.016 4.320 0.000 0.000 0.254 144 K C -2.726 173.746 176.600 -0.213 0.000 0.950 144 K CA -1.558 54.613 56.287 -0.194 0.000 0.849 144 K CB 1.850 34.491 32.500 0.235 0.000 1.100 144 K HN 0.489 nan 8.250 nan 0.000 0.434 145 P HA 0.319 nan 4.420 nan 0.000 0.304 145 P C -1.318 175.926 177.300 -0.093 0.000 1.310 145 P CA -0.656 62.355 63.100 -0.150 0.000 0.796 145 P CB 1.148 32.755 31.700 -0.155 0.000 1.297 146 Q N -0.066 119.680 119.800 -0.090 0.000 2.389 146 Q HA 0.501 4.841 4.340 0.000 0.000 0.277 146 Q C -1.099 174.850 176.000 -0.086 0.000 1.082 146 Q CA -0.462 55.285 55.803 -0.094 0.000 0.810 146 Q CB 2.428 31.120 28.738 -0.075 0.000 1.374 146 Q HN 0.448 nan 8.270 nan 0.000 0.422 147 N N -0.403 118.238 118.700 -0.098 0.000 2.284 147 N HA 0.728 5.468 4.740 0.000 0.000 0.289 147 N C -1.481 173.986 175.510 -0.072 0.000 1.179 147 N CA -0.326 52.672 53.050 -0.087 0.000 0.774 147 N CB 2.229 40.648 38.487 -0.113 0.000 1.548 147 N HN 0.346 nan 8.380 nan 0.000 0.473 148 T N -0.223 114.302 114.554 -0.049 0.000 2.853 148 T HA 0.810 5.161 4.350 0.000 0.000 0.311 148 T C -1.397 173.305 174.700 0.003 0.000 1.307 148 T CA -0.681 61.404 62.100 -0.025 0.000 1.019 148 T CB 1.690 70.550 68.868 -0.013 0.000 1.264 148 T HN 0.535 nan 8.240 nan 0.000 0.497 149 A N 1.846 124.683 122.820 0.029 0.000 2.342 149 A HA 0.823 5.143 4.320 0.000 0.000 0.323 149 A C -0.619 177.018 177.584 0.089 0.000 1.125 149 A CA -0.828 51.264 52.037 0.092 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 0.115 0.000 2.256 150 E HA 0.589 4.940 4.350 0.000 0.000 0.268 150 E C -1.741 174.903 176.600 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 31.912 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 1.064 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 2.143 30.838 28.738 -0.072 0.000 1.498 152 Q HN 0.762 nan 8.270 nan 0.000 0.408 153 K N -0.540 119.818 120.400 -0.070 0.000 1.884 153 K HA 0.691 5.011 4.320 0.000 0.000 0.250 153 K C -0.224 176.329 176.600 -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 32.764 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 0.383 62.639 62.300 -0.073 0.000 1.173 154 V CB 0.374 32.162 31.823 -0.058 0.000 0.925 154 V HN 0.522 nan 8.190 nan 0.000 0.492 155 Q N 3.636 123.383 119.800 -0.087 0.000 2.423 155 Q HA 0.360 4.700 4.340 0.000 0.000 0.235 155 Q C -0.779 175.154 176.000 -0.113 0.000 1.100 155 Q CA -0.276 55.481 55.803 -0.077 0.000 0.908 155 Q CB 0.784 29.496 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 1.789 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 2.480 117.030 114.554 -0.007 0.000 2.932 157 T HA 0.867 5.218 4.350 0.000 0.000 0.289 157 T C -0.006 174.700 174.700 0.009 0.000 1.039 157 T CA -0.097 62.003 62.100 0.001 0.000 1.024 157 T CB 1.414 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 0.621 109.427 108.800 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 0.010 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 -0.774 119.433 120.200 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 -0.954 55.451 56.400 0.008 0.000 1.471 159 E CB 1.376 31.079 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 0.313 177.638 177.300 0.041 0.000 1.239 160 P CA -0.396 62.730 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 -2.982 116.984 119.914 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 0.152 177.427 177.300 -0.041 0.000 1.191 162 P CA 0.459 63.540 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 -1.873 174.422 176.300 -0.009 0.000 1.059 163 M CA -1.063 54.229 55.300 -0.014 0.000 0.940 163 M CB 2.809 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 -0.604 177.073 177.584 0.154 0.000 1.235 164 A CA -0.553 51.465 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 2.139 122.835 120.500 0.327 0.000 2.445 165 R HA 0.474 4.814 4.340 0.000 0.000 0.308 165 R C -1.315 175.282 176.300 0.495 0.000 0.961 165 R CA -0.389 55.989 56.100 0.463 0.000 0.862 165 R CB 1.347 31.801 30.300 0.257 0.000 1.144 165 R HN 0.715 nan 8.270 nan 0.000 0.447 166 c N 6.514 125.421 118.600 0.511 0.000 2.170 166 c HA 0.322 4.892 4.570 0.000 0.000 0.339 166 c C 0.172 174.302 174.090 0.067 0.000 1.056 166 c CA -0.529 55.860 56.329 0.100 0.000 1.535 166 c CB -0.232 42.000 42.510 -0.465 0.000 1.785 166 c HN 0.636 nan 8.230 nan 0.000 0.440 167 V N 5.575 125.533 119.914 0.073 0.000 2.637 167 V HA 0.439 4.559 4.120 0.000 0.000 0.296 167 V C 0.382 176.477 176.094 0.001 0.000 1.046 167 V CA 0.803 63.137 62.300 0.058 0.000 1.066 167 V CB 1.809 33.666 31.823 0.057 0.000 0.968 167 V HN 0.854 nan 8.190 nan 0.000 0.483 168 S N 4.537 120.239 115.700 0.004 0.000 2.664 168 S HA 0.379 4.849 4.470 0.000 0.000 0.262 168 S C -0.424 174.154 174.600 -0.037 0.000 1.229 168 S CA -0.323 57.861 58.200 -0.027 0.000 1.151 168 S CB 0.779 63.964 63.200 -0.025 0.000 1.054 168 S HN 1.048 nan 8.310 nan 0.000 0.483 169 T N 3.152 117.676 114.554 -0.051 0.000 2.767 169 T HA 0.603 4.953 4.350 0.000 0.000 0.284 169 T C 0.478 175.128 174.700 -0.083 0.000 0.973 169 T CA 0.825 62.882 62.100 -0.071 0.000 0.996 169 T CB 0.300 69.133 68.868 -0.058 0.000 0.927 169 T HN 1.586 nan 8.240 nan 0.000 0.456 170 G N 2.874 111.614 108.800 -0.100 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 0.123 174.957 174.900 -0.110 0.000 1.067 170 G CA -0.310 44.731 45.100 -0.098 0.000 1.251 170 G HN 1.369 nan 8.290 nan 0.000 0.560 171 G N 0.816 109.555 108.800 -0.102 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 0.440 175.322 174.900 -0.030 0.000 1.362 171 G CA 0.505 45.537 45.100 -0.114 0.000 1.226 171 G HN 0.801 nan 8.290 nan 0.000 0.599 172 R N 2.551 123.042 120.500 -0.014 0.000 2.094 172 R HA -0.009 4.331 4.340 0.000 0.000 0.239 172 R C -1.296 175.035 176.300 0.052 0.000 1.137 172 R CA 1.552 57.658 56.100 0.012 0.000 0.943 172 R CB -0.986 29.317 30.300 0.005 0.000 0.850 172 R HN 0.450 nan 8.270 nan 0.000 0.433 173 P HA 0.217 nan 4.420 nan 0.000 0.277 173 P C -2.625 174.774 177.300 0.165 0.000 1.354 173 P CA -1.678 61.489 63.100 0.111 0.000 0.891 173 P CB 0.770 32.520 31.700 0.083 0.000 1.058 174 P HA 0.018 nan 4.420 nan 0.000 0.262 174 P C 0.100 177.478 177.300 0.129 0.000 1.182 174 P CA 0.367 63.521 63.100 0.090 0.000 0.761 174 P CB 0.317 32.050 31.700 0.056 0.000 0.795 175 A N 4.159 127.063 122.820 0.140 0.000 2.454 175 A HA 0.139 4.459 4.320 0.000 0.000 0.260 175 A C 0.713 178.342 177.584 0.074 0.000 1.106 175 A CA -0.429 51.701 52.037 0.154 0.000 0.780 175 A CB -0.134 18.937 19.000 0.118 0.000 1.044 175 A HN 0.572 nan 8.150 nan 0.000 0.498 176 Q N 3.764 123.601 119.800 0.061 0.000 2.489 176 Q HA 0.152 4.492 4.340 0.000 0.000 0.231 176 Q C -0.132 175.868 176.000 -0.000 0.000 1.273 176 Q CA 0.150 55.968 55.803 0.026 0.000 0.898 176 Q CB -0.874 27.875 28.738 0.019 0.000 1.545 176 Q HN 0.670 nan 8.270 nan 0.000 0.538 177 I N 0.354 120.911 120.570 -0.022 0.000 2.533 177 I HA 0.238 4.408 4.170 0.000 0.000 0.284 177 I C -0.217 175.843 176.117 -0.095 0.000 1.109 177 I CA -0.316 60.930 61.300 -0.089 0.000 1.412 177 I CB 0.460 38.399 38.000 -0.101 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 -0.159 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 0.355 69.197 68.868 -0.043 0.000 0.987 178 T HN 0.668 nan 8.240 nan 0.000 0.456 179 W N 4.707 125.950 121.300 -0.095 0.000 2.358 179 W HA 0.449 5.109 4.660 0.000 0.000 0.307 179 W C 0.616 177.104 176.519 -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 29.973 29.460 -0.056 0.000 1.264 179 W HN 0.915 nan 8.180 nan 0.000 0.474 180 H N 0.557 119.846 119.070 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 31.197 29.762 0.126 0.000 1.912 180 H HN 0.159 nan 8.280 nan 0.000 0.573 181 S N -0.624 115.312 115.700 0.393 0.000 3.972 181 S HA 0.230 4.700 4.470 0.000 0.000 0.190 181 S C 0.073 174.755 174.600 0.137 0.000 1.204 181 S CA 0.432 58.781 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 -0.439 120.006 120.400 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 0.020 0.000 1.091 182 D CA 0.115 54.138 54.000 0.039 0.000 0.910 182 D CB 0.375 41.198 40.800 0.039 0.000 1.707 182 D HN 0.471 nan 8.370 nan 0.000 0.522 183 L N -0.768 120.468 121.223 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 0.012 0.000 1.036 183 L CA -0.772 54.075 54.840 0.011 0.000 0.914 183 L CB 1.302 43.366 42.059 0.008 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 0.088 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 0.767 175.668 174.900 0.002 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 0.010 108.809 108.800 -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 0.867 175.756 174.900 -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 0.184 119.783 119.600 -0.002 0.000 2.718 186 M HA 0.246 4.726 4.480 0.000 0.000 0.259 186 M C -1.632 174.666 176.300 -0.004 0.000 1.240 186 M CA -0.003 55.301 55.300 0.008 0.000 1.210 186 M CB 0.205 32.841 32.600 0.061 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 -1.443 175.836 177.300 -0.035 0.000 1.210 187 P CA 1.070 64.165 63.100 -0.009 0.000 1.332 187 P CB -0.514 31.183 31.700 -0.005 0.000 1.594 188 Q N 0.406 120.172 119.800 -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 0.412 29.087 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 -1.292 173.291 174.700 -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 69.812 68.868 0.020 0.000 0.979 189 T HN 0.270 nan 8.240 nan 0.000 0.508 190 S N 2.864 118.312 115.700 -0.420 0.000 2.617 190 S HA 0.655 5.125 4.470 0.000 0.000 0.283 190 S C -0.591 173.802 174.600 -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 0.820 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 -1.572 174.516 176.000 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 0.545 nan 8.270 nan 0.000 0.446 192 V N 6.427 126.481 119.914 0.233 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 0.239 0.000 0.970 192 V CB 0.633 32.628 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 0.201 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 -0.111 108.780 108.800 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 0.181 0.000 0.984 194 G CA -0.539 44.634 45.100 0.121 0.000 1.183 194 G HN 0.397 nan 8.290 nan 0.000 0.443 195 F N 3.141 123.109 119.950 0.029 0.000 2.384 195 F HA 0.514 5.041 4.527 0.000 0.000 0.359 195 F C 0.171 175.982 175.800 0.019 0.000 1.143 195 F CA -1.709 56.305 58.000 0.023 0.000 1.216 195 F CB 0.631 39.645 39.000 0.023 0.000 1.512 195 F HN 0.287 nan 8.300 nan 0.000 0.573 196 L N 3.115 124.296 121.223 -0.070 0.000 2.499 196 L HA 0.250 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 54.958 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 2.988 118.585 115.700 -0.172 0.000 2.661 197 S HA 0.429 4.900 4.470 0.000 0.000 0.265 197 S C 0.688 175.249 174.600 -0.064 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 1.449 110.223 108.800 -0.043 0.000 2.477 198 G HA2 0.114 4.074 3.960 0.000 0.000 0.290 198 G HA3 0.114 4.074 3.960 0.000 0.000 0.290 198 G C 0.756 175.640 174.900 -0.026 0.000 0.700 198 G CA 0.969 46.053 45.100 -0.026 0.000 1.304 198 G HN 1.183 nan 8.290 nan 0.000 0.289 199 T N -0.491 114.052 114.554 -0.019 0.000 8.985 199 T HA -0.280 4.070 4.350 0.000 0.000 0.339 199 T C 0.662 175.349 174.700 -0.023 0.000 1.929 199 T CA 1.500 63.592 62.100 -0.013 0.000 2.929 199 T CB -1.051 67.813 68.868 -0.007 0.000 2.454 199 T HN 0.902 nan 8.240 nan 0.000 1.140 200 V N 1.867 121.756 119.914 -0.041 0.000 2.540 200 V HA 0.587 4.707 4.120 0.000 0.000 0.302 200 V C 0.196 176.244 176.094 -0.075 0.000 1.035 200 V CA -0.330 61.938 62.300 -0.054 0.000 0.873 200 V CB 2.187 33.973 31.823 -0.063 0.000 0.992 200 V HN 0.372 nan 8.190 nan 0.000 0.428 201 T N 5.256 119.773 114.554 -0.062 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 -0.145 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 2.069 121.888 119.914 -0.158 0.000 2.789 202 V HA 0.855 4.975 4.120 0.000 0.000 0.311 202 V C -0.518 175.528 176.094 -0.080 0.000 1.073 202 V CA -0.193 62.004 62.300 -0.171 0.000 0.921 202 V CB 2.300 33.932 31.823 -0.319 0.000 1.009 202 V HN 1.036 nan 8.190 nan 0.000 0.426 203 T N 3.541 118.094 114.554 -0.002 0.000 2.841 203 T HA 0.725 5.076 4.350 0.000 0.000 0.296 203 T C -1.284 173.483 174.700 0.111 0.000 1.166 203 T CA -0.267 61.884 62.100 0.084 0.000 1.007 203 T CB 1.991 70.901 68.868 0.072 0.000 1.253 203 T HN 0.888 nan 8.240 nan 0.000 0.511 204 S N 1.961 117.765 115.700 0.174 0.000 2.706 204 S HA 0.500 4.970 4.470 0.000 0.000 0.270 204 S C -1.480 173.301 174.600 0.301 0.000 1.163 204 S CA -0.549 57.781 58.200 0.216 0.000 1.042 204 S CB 1.104 64.449 63.200 0.243 0.000 1.079 204 S HN 0.714 nan 8.310 nan 0.000 0.474 205 L N 5.848 127.220 121.223 0.248 0.000 2.289 205 L HA 0.781 5.121 4.340 0.000 0.000 0.285 205 L C -0.828 176.402 176.870 0.600 0.000 1.049 205 L CA 0.020 55.033 54.840 0.288 0.000 0.804 205 L CB 0.354 42.502 42.059 0.148 0.000 1.195 205 L HN 0.774 nan 8.230 nan 0.000 0.428 206 W N 6.391 127.902 121.300 0.352 0.000 3.107 206 W HA 0.707 5.367 4.660 0.000 0.000 0.331 206 W C -1.659 174.837 176.519 -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 0.652 121.207 120.570 -0.026 0.000 2.827 207 I HA 0.601 4.771 4.170 0.000 0.000 0.298 207 I C -0.171 175.907 176.117 -0.066 0.000 1.235 207 I CA -1.548 59.601 61.300 -0.252 0.000 1.021 207 I CB 2.195 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 5.921 127.136 121.223 -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 41.560 42.059 0.015 0.000 1.713 208 L HN 1.309 nan 8.230 nan 0.000 0.868 209 V N 1.714 121.553 119.914 -0.124 0.000 5.195 209 V HA -0.216 3.904 4.120 0.000 0.000 0.361 209 V C -1.347 174.720 176.094 -0.045 0.000 0.690 209 V CA 0.334 62.580 62.300 -0.090 0.000 1.388 209 V CB -1.031 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 -0.036 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 1.794 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 -3.161 112.533 115.700 -0.010 0.000 2.536 211 S HA 0.602 5.072 4.470 0.000 0.000 0.298 211 S C 0.202 174.799 174.600 -0.005 0.000 1.083 211 S CA 0.461 58.657 58.200 -0.006 0.000 0.995 211 S CB 0.838 64.037 63.200 -0.001 0.000 1.058 211 S HN 0.541 nan 8.310 nan 0.000 0.488 212 S N 3.022 118.721 115.700 -0.002 0.000 6.227 212 S HA -0.030 4.440 4.470 0.000 0.000 0.066 212 S C 0.312 174.920 174.600 0.013 0.000 1.240 212 S CA 0.418 58.621 58.200 0.006 0.000 1.264 212 S CB -0.949 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 0.512 120.319 119.800 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 0.020 0.000 0.403 213 Q CA 0.669 56.485 55.803 0.022 0.000 0.687 213 Q CB 0.304 29.055 28.738 0.023 0.000 0.812 213 Q HN 0.570 nan 8.270 nan 0.000 0.189 214 V N 2.632 122.556 119.914 0.017 0.000 3.524 214 V HA -0.163 3.957 4.120 0.000 0.000 0.303 214 V C 1.288 177.391 176.094 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 32.544 31.823 0.016 0.000 1.056 214 V HN 0.692 nan 8.190 nan 0.000 0.495 215 D N 1.310 121.721 120.400 0.018 0.000 2.098 215 D HA 0.106 4.747 4.640 0.000 0.000 0.207 215 D C 1.225 177.531 176.300 0.011 0.000 0.979 215 D CA 2.434 56.444 54.000 0.016 0.000 0.878 215 D CB -0.157 40.656 40.800 0.021 0.000 1.028 215 D HN 0.887 nan 8.370 nan 0.000 0.452 216 G N -1.308 107.502 108.800 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 -0.289 44.824 45.100 0.020 0.000 0.858 216 G HN 0.317 nan 8.290 nan 0.000 0.625 217 K N 0.661 121.076 120.400 0.026 0.000 2.203 217 K HA 0.491 4.812 4.320 0.000 0.000 0.251 217 K C -0.241 176.392 176.600 0.055 0.000 0.944 217 K CA -0.707 55.601 56.287 0.036 0.000 0.829 217 K CB 1.833 34.351 32.500 0.031 0.000 1.125 217 K HN 0.037 nan 8.250 nan 0.000 0.430 218 Q N 1.731 121.571 119.800 0.066 0.000 3.184 218 Q HA 0.053 4.393 4.340 0.000 0.000 0.288 218 Q C -0.365 175.718 176.000 0.137 0.000 1.412 218 Q CA -0.196 55.662 55.803 0.091 0.000 0.991 218 Q CB 0.323 29.109 28.738 0.079 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 0.150 0.000 2.421 219 V HA 0.043 4.163 4.120 0.000 0.000 0.271 219 V C -0.315 176.011 176.094 0.386 0.000 1.031 219 V CA 0.520 62.956 62.300 0.227 0.000 1.032 219 V CB 0.626 32.509 31.823 0.100 0.000 1.009 219 V HN 0.426 nan 8.190 nan 0.000 0.477 220 T N 6.597 121.374 114.554 0.372 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 -0.099 0.000 0.988 220 T CA -0.317 61.894 62.100 0.186 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 4.829 123.184 118.600 -0.408 0.000 2.325 221 c HA 0.490 5.060 4.570 0.000 0.000 0.347 221 c C 0.510 174.307 174.090 -0.489 0.000 1.263 221 c CA -0.725 55.093 56.329 -0.851 0.000 1.806 221 c CB -0.981 40.613 42.510 -1.526 0.000 2.405 221 c HN 0.926 nan 8.230 nan 0.000 0.537 222 K N 5.861 126.003 120.400 -0.429 0.000 2.300 222 K HA 0.514 4.834 4.320 0.000 0.000 0.264 222 K C -0.962 175.547 176.600 -0.152 0.000 1.083 222 K CA -0.349 55.807 56.287 -0.219 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 4.459 124.308 119.914 -0.108 0.000 2.407 223 V HA 0.206 4.326 4.120 0.000 0.000 0.278 223 V C 0.496 176.657 176.094 0.112 0.000 1.037 223 V CA -0.449 61.831 62.300 -0.033 0.000 0.900 223 V CB 1.271 33.056 31.823 -0.064 0.000 0.983 223 V HN 0.831 nan 8.190 nan 0.000 0.459 224 E N 2.192 122.474 120.200 0.137 0.000 3.700 224 E HA 0.335 4.685 4.350 0.000 0.000 0.357 224 E C 0.614 177.375 176.600 0.268 0.000 0.577 224 E CA 0.052 56.561 56.400 0.182 0.000 1.888 224 E CB 0.393 30.133 29.700 0.066 0.000 2.230 224 E HN 0.875 nan 8.360 nan 0.000 0.479 225 H N -0.406 118.664 119.070 -0.000 0.000 4.189 225 H HA -0.139 4.417 4.556 0.000 0.000 0.124 225 H C -0.386 174.851 175.328 -0.152 0.000 0.657 225 H CA 1.345 57.371 56.048 -0.037 0.000 1.208 225 H CB -0.888 28.908 29.762 0.056 0.000 0.593 225 H HN 0.520 nan 8.280 nan 0.000 0.639 226 E N -1.134 118.921 120.200 -0.242 0.000 3.801 226 E HA -0.175 4.175 4.350 0.000 0.000 0.319 226 E C 0.261 176.646 176.600 -0.359 0.000 0.784 226 E CA 1.238 57.464 56.400 -0.289 0.000 1.183 226 E CB -1.526 28.054 29.700 -0.200 0.000 1.601 226 E HN 0.573 nan 8.360 nan 0.000 0.441 227 S N -1.139 114.257 115.700 -0.508 0.000 2.552 227 S HA 0.677 5.147 4.470 0.000 0.000 0.271 227 S C 0.824 174.921 174.600 -0.839 0.000 1.168 227 S CA -0.430 57.537 58.200 -0.389 0.000 1.026 227 S CB 0.064 63.322 63.200 0.097 0.000 1.120 227 S HN 0.439 nan 8.310 nan 0.000 0.514 228 F N -0.195 119.807 119.950 0.086 0.000 1.398 228 F HA -0.344 4.183 4.527 0.000 0.000 0.069 228 F C 0.877 176.688 175.800 0.019 0.000 0.152 228 F CA 1.035 59.056 58.000 0.035 0.000 0.300 228 F CB -1.509 37.513 39.000 0.037 0.000 0.715 228 F HN 0.451 nan 8.300 nan 0.000 0.665 229 E N 0.864 121.315 120.200 0.417 0.000 3.349 229 E HA 0.311 4.661 4.350 0.000 0.000 0.412 229 E C -0.316 176.414 176.600 0.217 0.000 0.363 229 E CA 0.338 56.868 56.400 0.216 0.000 2.411 229 E CB -0.112 29.686 29.700 0.163 0.000 2.217 229 E HN 0.536 nan 8.360 nan 0.000 0.453 230 K N 1.165 121.685 120.400 0.200 0.000 2.270 230 K HA 0.343 4.663 4.320 0.000 0.000 0.276 230 K C -2.541 174.238 176.600 0.298 0.000 1.023 230 K CA -1.490 54.899 56.287 0.170 0.000 0.955 230 K CB -0.217 32.344 32.500 0.102 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 -0.788 176.640 177.300 0.212 0.000 1.179 231 P CA -0.026 63.286 63.100 0.354 0.000 0.763 231 P CB 0.392 32.191 31.700 0.165 0.000 0.806 232 Q N 2.202 122.089 119.800 0.146 0.000 2.318 232 Q HA 0.037 4.377 4.340 0.000 0.000 0.270 232 Q C -0.722 175.240 176.000 -0.064 0.000 1.237 232 Q CA 0.219 55.977 55.803 -0.074 0.000 0.937 232 Q CB -0.644 27.983 28.738 -0.184 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 -0.045 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 -0.057 0.000 1.051 233 L CA -0.501 54.312 54.840 -0.046 0.000 0.824 233 L CB 0.322 42.387 42.059 0.009 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 -0.011 0.000 1.006 234 L CA -0.397 54.403 54.840 -0.067 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 3.082 117.660 114.554 0.041 0.000 2.867 235 T HA 0.794 5.144 4.350 0.000 0.000 0.282 235 T C -0.058 174.703 174.700 0.103 0.000 1.000 235 T CA -0.226 61.932 62.100 0.098 0.000 1.042 235 T CB 1.379 70.298 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 0.906 5.026 4.120 0.000 0.000 0.312 236 V C 0.231 176.374 176.094 0.082 0.000 1.369 236 V CA -0.342 62.026 62.300 0.112 0.000 1.047 236 V CB 1.006 32.919 31.823 0.149 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 0.057 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 -0.486 57.732 58.200 0.031 0.000 1.300 237 S CB 1.437 64.650 63.200 0.021 0.000 1.198 237 S HN 1.299 nan 8.310 nan 0.000 0.697 238 L N -0.192 121.029 121.223 -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 -0.033 0.000 0.974 238 L CA -0.407 54.421 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 2.605 117.127 114.554 -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 0.514 69.306 68.868 -0.126 0.000 0.930 239 T HN 0.240 nan 8.240 nan 0.000 0.494 240 V N 5.667 125.568 119.914 -0.022 0.000 2.328 240 V HA 0.504 4.625 4.120 0.000 0.000 0.278 240 V C -0.676 175.581 176.094 0.271 0.000 1.021 240 V CA -0.749 61.596 62.300 0.075 0.000 0.838 240 V CB -0.041 31.830 31.823 0.080 0.000 0.999 240 V HN 0.852 nan 8.190 nan 0.000 0.447 241 Y N 2.191 122.453 120.300 -0.063 0.000 2.581 241 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 241 Y C -0.233 175.540 175.900 -0.212 0.000 1.108 241 Y CA -1.307 56.741 58.100 -0.086 0.000 1.033 241 Y CB 2.237 40.629 38.460 -0.114 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 57.932 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