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 1ekp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.664 177.584 0.133 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 S N 0.385 116.237 115.700 0.254 0.000 2.689 2 S HA 0.752 5.052 4.470 -0.283 0.000 0.306 2 S C 0.559 175.361 174.600 0.336 0.000 1.104 2 S CA -0.071 58.311 58.200 0.305 0.000 0.973 2 S CB 1.529 64.969 63.200 0.401 0.000 1.121 2 S HN 1.641 nan 8.310 nan 0.000 0.523 3 S N 1.379 117.232 115.700 0.255 0.000 2.784 3 S HA 0.036 4.336 4.470 -0.283 0.000 0.322 3 S C 0.505 175.303 174.600 0.330 0.000 1.234 3 S CA -0.361 57.969 58.200 0.216 0.000 1.064 3 S CB -0.111 63.185 63.200 0.161 0.000 0.787 3 S HN 0.645 nan 8.310 nan 0.000 0.506 4 S N 2.288 118.078 115.700 0.150 0.000 2.592 4 S HA 0.376 4.676 4.470 -0.283 0.000 0.256 4 S C 0.142 174.689 174.600 -0.088 0.000 1.369 4 S CA -0.504 57.640 58.200 -0.093 0.000 0.984 4 S CB -0.394 62.595 63.200 -0.352 0.000 0.919 4 S HN 0.690 nan 8.310 nan 0.000 0.576 5 F N 0.001 119.847 119.950 -0.173 0.000 2.403 5 F HA 0.834 5.191 4.527 -0.284 0.000 0.326 5 F C -0.222 175.536 175.800 -0.071 0.000 1.081 5 F CA -1.286 56.663 58.000 -0.084 0.000 1.041 5 F CB 0.557 39.440 39.000 -0.196 0.000 1.234 5 F HN 0.182 nan 8.300 nan 0.000 0.503 6 K N 0.733 121.239 120.400 0.176 0.000 2.221 6 K HA 0.608 4.758 4.320 -0.283 0.000 0.258 6 K C 0.404 177.091 176.600 0.146 0.000 0.944 6 K CA -0.360 55.984 56.287 0.095 0.000 0.823 6 K CB 1.732 34.269 32.500 0.062 0.000 1.113 6 K HN 0.727 nan 8.250 nan 0.000 0.431 7 A N 1.974 124.861 122.820 0.111 0.000 2.070 7 A HA -0.114 4.036 4.320 -0.283 0.000 0.220 7 A C 1.838 179.463 177.584 0.068 0.000 1.159 7 A CA 1.963 54.059 52.037 0.097 0.000 0.656 7 A CB -0.660 18.386 19.000 0.076 0.000 0.800 7 A HN 0.729 nan 8.150 nan 0.000 0.453 8 A N -0.409 122.448 122.820 0.061 0.000 2.067 8 A HA -0.075 4.076 4.320 -0.283 0.000 0.219 8 A C 1.297 178.911 177.584 0.050 0.000 1.158 8 A CA 1.437 53.503 52.037 0.049 0.000 0.661 8 A CB -0.215 18.811 19.000 0.043 0.000 0.801 8 A HN 0.414 nan 8.150 nan 0.000 0.452 9 D N -0.666 119.772 120.400 0.065 0.000 2.342 9 D HA 0.131 4.601 4.640 -0.283 0.000 0.221 9 D C -0.013 176.318 176.300 0.051 0.000 1.101 9 D CA -0.201 53.836 54.000 0.062 0.000 0.837 9 D CB 0.007 40.856 40.800 0.082 0.000 0.938 9 D HN 0.294 nan 8.370 nan 0.000 0.508 10 L N 2.253 123.503 121.223 0.044 0.000 2.615 10 L HA -0.042 4.129 4.340 -0.283 0.000 0.271 10 L C 0.165 177.046 176.870 0.019 0.000 1.183 10 L CA 0.544 55.400 54.840 0.026 0.000 0.933 10 L CB 0.274 42.347 42.059 0.024 0.000 1.199 10 L HN -0.171 nan 8.230 nan 0.000 0.487 11 Q N 4.389 124.197 119.800 0.013 0.000 2.241 11 Q HA 0.417 4.587 4.340 -0.283 0.000 0.254 11 Q C -1.083 174.923 176.000 0.010 0.000 0.917 11 Q CA -0.653 55.158 55.803 0.014 0.000 0.919 11 Q CB 2.119 30.866 28.738 0.015 0.000 1.237 11 Q HN 0.549 nan 8.270 nan 0.000 0.434 12 L N 2.171 123.402 121.223 0.012 0.000 2.349 12 L HA 0.391 4.561 4.340 -0.283 0.000 0.278 12 L C -0.755 176.132 176.870 0.028 0.000 0.996 12 L CA -0.059 54.788 54.840 0.011 0.000 0.825 12 L CB 1.682 43.736 42.059 -0.008 0.000 1.243 12 L HN 0.626 nan 8.230 nan 0.000 0.412 13 E N 5.949 126.182 120.200 0.055 0.000 2.255 13 E HA 0.283 4.463 4.350 -0.283 0.000 0.245 13 E C -0.768 175.921 176.600 0.149 0.000 0.909 13 E CA -0.759 55.686 56.400 0.075 0.000 0.747 13 E CB 0.775 30.511 29.700 0.058 0.000 1.215 13 E HN 0.608 nan 8.360 nan 0.000 0.424 14 M N 1.902 121.588 119.600 0.143 0.000 2.252 14 M HA 0.003 4.313 4.480 -0.283 0.000 0.329 14 M C 0.822 177.263 176.300 0.236 0.000 1.101 14 M CA 0.586 56.048 55.300 0.270 0.000 1.117 14 M CB 0.416 33.108 32.600 0.154 0.000 1.563 14 M HN 0.436 nan 8.290 nan 0.000 0.445 15 T N 2.103 116.813 114.554 0.260 0.000 2.898 15 T HA 0.076 4.257 4.350 -0.283 0.000 0.301 15 T C 1.238 175.970 174.700 0.052 0.000 1.049 15 T CA -0.354 61.749 62.100 0.005 0.000 1.095 15 T CB 0.669 69.405 68.868 -0.219 0.000 0.976 15 T HN 0.555 nan 8.240 nan 0.000 0.539 16 Q N 2.282 122.103 119.800 0.035 0.000 2.107 16 Q HA 0.172 4.343 4.340 -0.283 0.000 0.195 16 Q C 0.378 176.408 176.000 0.050 0.000 0.964 16 Q CA 0.965 56.794 55.803 0.043 0.000 0.833 16 Q CB 0.027 28.786 28.738 0.035 0.000 0.910 16 Q HN 0.436 nan 8.270 nan 0.000 0.465 17 K N 2.116 122.551 120.400 0.058 0.000 2.356 17 K HA 0.369 4.520 4.320 -0.283 0.000 0.243 17 K C -2.468 174.208 176.600 0.127 0.000 1.072 17 K CA -1.867 54.471 56.287 0.084 0.000 1.014 17 K CB 1.062 33.614 32.500 0.088 0.000 1.523 17 K HN 0.004 nan 8.250 nan 0.000 0.455 18 P HA 0.039 nan 4.420 nan 0.000 0.267 18 P C -0.376 177.069 177.300 0.242 0.000 1.205 18 P CA 0.160 63.335 63.100 0.126 0.000 0.765 18 P CB 0.365 32.127 31.700 0.103 0.000 0.828 19 H N 1.153 120.347 119.070 0.207 0.000 2.771 19 H HA 0.115 4.501 4.556 -0.283 0.000 0.364 19 H C 0.478 175.919 175.328 0.187 0.000 1.133 19 H CA -1.010 55.167 56.048 0.214 0.000 1.423 19 H CB 0.526 30.459 29.762 0.286 0.000 1.425 19 H HN 0.289 nan 8.280 nan 0.000 0.606 20 K N 2.679 123.222 120.400 0.238 0.000 2.383 20 K HA 0.110 4.261 4.320 -0.283 0.000 0.286 20 K C -0.148 176.473 176.600 0.034 0.000 1.051 20 K CA -0.603 55.732 56.287 0.081 0.000 0.974 20 K CB 0.245 32.776 32.500 0.052 0.000 0.968 20 K HN 0.274 nan 8.250 nan 0.000 0.475 21 K N 3.489 123.764 120.400 -0.209 0.000 2.344 21 K HA 0.008 4.159 4.320 -0.283 0.000 0.260 21 K C -1.483 175.043 176.600 -0.125 0.000 0.988 21 K CA -1.278 54.760 56.287 -0.415 0.000 0.909 21 K CB -0.338 31.845 32.500 -0.528 0.000 0.968 21 K HN 0.387 nan 8.250 nan 0.000 0.505 22 P HA -0.094 nan 4.420 nan 0.000 0.212 22 P C -0.298 176.982 177.300 -0.033 0.000 1.180 22 P CA 1.091 64.192 63.100 0.002 0.000 0.906 22 P CB 0.091 31.810 31.700 0.031 0.000 0.782 23 G N -0.722 108.045 108.800 -0.055 0.000 3.225 23 G HA2 -0.021 3.770 3.960 -0.283 0.000 0.686 23 G HA3 -0.021 3.770 3.960 -0.283 0.000 0.686 23 G C -2.998 171.885 174.900 -0.029 0.000 1.105 23 G CA -1.054 44.016 45.100 -0.050 0.000 0.831 23 G HN -0.043 nan 8.290 nan 0.000 0.578 24 P HA 0.327 nan 4.420 nan 0.000 0.263 24 P C 1.291 178.585 177.300 -0.010 0.000 1.168 24 P CA 2.247 65.339 63.100 -0.014 0.000 0.759 24 P CB 0.569 32.260 31.700 -0.015 0.000 0.782 25 G N 1.291 110.089 108.800 -0.004 0.000 2.175 25 G HA2 -0.218 3.572 3.960 -0.283 0.000 0.244 25 G HA3 -0.218 3.572 3.960 -0.283 0.000 0.244 25 G C 0.059 174.957 174.900 -0.003 0.000 0.982 25 G CA -0.322 44.777 45.100 -0.003 0.000 0.641 25 G HN 0.562 nan 8.290 nan 0.000 0.527 26 E N 0.831 121.029 120.200 -0.003 0.000 2.242 26 E HA 0.439 4.620 4.350 -0.283 0.000 0.275 26 E C -2.376 174.223 176.600 -0.002 0.000 1.002 26 E CA -1.867 54.531 56.400 -0.003 0.000 0.841 26 E CB 1.111 30.808 29.700 -0.004 0.000 1.109 26 E HN 0.073 nan 8.360 nan 0.000 0.394 27 P HA 0.053 nan 4.420 nan 0.000 0.264 27 P C -0.968 176.325 177.300 -0.012 0.000 1.229 27 P CA 0.338 63.434 63.100 -0.007 0.000 0.780 27 P CB 0.175 31.870 31.700 -0.009 0.000 0.808 28 L N 4.453 125.669 121.223 -0.011 0.000 2.287 28 L HA 0.270 4.440 4.340 -0.283 0.000 0.280 28 L C 0.416 177.269 176.870 -0.028 0.000 1.055 28 L CA -1.060 53.766 54.840 -0.023 0.000 0.863 28 L CB 0.909 42.961 42.059 -0.011 0.000 1.245 28 L HN 0.206 nan 8.230 nan 0.000 0.432 29 V N 0.303 120.191 119.914 -0.043 0.000 2.607 29 V HA 0.328 4.278 4.120 -0.283 0.000 0.289 29 V C 0.003 176.068 176.094 -0.049 0.000 1.053 29 V CA -0.743 61.543 62.300 -0.025 0.000 0.996 29 V CB 1.178 32.987 31.823 -0.023 0.000 0.995 29 V HN 0.483 nan 8.190 nan 0.000 0.476 30 F N 4.480 124.357 119.950 -0.121 0.000 2.602 30 F HA 0.465 4.825 4.527 -0.279 0.000 0.385 30 F C 1.454 177.138 175.800 -0.193 0.000 1.063 30 F CA 1.326 59.229 58.000 -0.162 0.000 1.233 30 F CB 0.043 38.950 39.000 -0.154 0.000 1.067 30 F HN 1.303 nan 8.300 nan 0.000 0.564 31 G N 5.065 113.194 108.800 -1.120 0.000 2.356 31 G HA2 -0.324 3.467 3.960 -0.283 0.000 0.296 31 G HA3 -0.324 3.467 3.960 -0.283 0.000 0.296 31 G C 0.804 175.407 174.900 -0.494 0.000 1.022 31 G CA 0.581 45.173 45.100 -0.847 0.000 0.961 31 G HN 0.637 nan 8.290 nan 0.000 0.510 32 K N -1.052 119.045 120.400 -0.505 0.000 2.474 32 K HA 0.131 4.282 4.320 -0.283 0.000 0.204 32 K C 0.723 177.074 176.600 -0.415 0.000 1.220 32 K CA 0.544 56.655 56.287 -0.293 0.000 0.966 32 K CB 0.766 33.192 32.500 -0.124 0.000 1.049 32 K HN 0.307 nan 8.250 nan 0.000 0.554 33 T N 2.044 116.217 114.554 -0.636 0.000 2.770 33 T HA 0.551 4.731 4.350 -0.283 0.000 0.283 33 T C -0.667 173.533 174.700 -0.834 0.000 0.988 33 T CA -0.398 61.411 62.100 -0.484 0.000 0.957 33 T CB 0.520 69.268 68.868 -0.201 0.000 0.930 33 T HN -0.200 nan 8.240 nan 0.000 0.443 34 F N 1.521 121.231 119.950 -0.400 0.000 2.507 34 F HA 0.534 4.890 4.527 -0.285 0.000 0.327 34 F C 1.491 176.710 175.800 -0.968 0.000 1.068 34 F CA -1.075 56.529 58.000 -0.660 0.000 0.965 34 F CB 1.125 39.537 39.000 -0.980 0.000 1.192 34 F HN 0.541 nan 8.300 nan 0.000 0.476 35 T N -2.766 111.204 114.554 -0.973 0.000 2.715 35 T HA 0.079 4.260 4.350 -0.283 0.000 0.320 35 T C 0.638 174.677 174.700 -1.103 0.000 1.046 35 T CA -0.338 60.728 62.100 -1.724 0.000 0.983 35 T CB 0.485 68.574 68.868 -1.298 0.000 1.183 35 T HN 0.522 nan 8.240 nan 0.000 0.522 36 D N -0.137 119.773 120.400 -0.817 0.000 2.213 36 D HA 0.078 4.548 4.640 -0.283 0.000 0.205 36 D C 0.367 176.365 176.300 -0.503 0.000 0.961 36 D CA 1.139 54.775 54.000 -0.607 0.000 0.853 36 D CB -0.038 40.629 40.800 -0.222 0.000 0.967 36 D HN 0.620 nan 8.370 nan 0.000 0.496 37 H N -1.074 117.941 119.070 -0.091 0.000 2.797 37 H HA 0.575 4.961 4.556 -0.283 0.000 0.362 37 H C 0.127 175.500 175.328 0.075 0.000 1.183 37 H CA -0.862 55.198 56.048 0.019 0.000 1.197 37 H CB 1.728 31.493 29.762 0.005 0.000 1.835 37 H HN -0.175 nan 8.280 nan 0.000 0.567 38 M N 0.593 120.304 119.600 0.184 0.000 2.575 38 M HA 0.526 4.836 4.480 -0.283 0.000 0.284 38 M C -1.850 174.491 176.300 0.068 0.000 1.253 38 M CA -1.265 54.108 55.300 0.121 0.000 0.861 38 M CB 2.534 35.164 32.600 0.052 0.000 1.733 38 M HN 0.414 nan 8.290 nan 0.000 0.462 39 L N 2.408 123.661 121.223 0.050 0.000 2.343 39 L HA 0.840 5.010 4.340 -0.283 0.000 0.275 39 L C -1.285 175.590 176.870 0.009 0.000 1.056 39 L CA -0.148 54.693 54.840 0.001 0.000 0.804 39 L CB 1.860 43.895 42.059 -0.040 0.000 1.203 39 L HN 0.964 nan 8.230 nan 0.000 0.440 40 M N 4.846 124.424 119.600 -0.037 0.000 2.277 40 M HA 0.687 4.998 4.480 -0.283 0.000 0.282 40 M C -2.038 174.216 176.300 -0.076 0.000 1.074 40 M CA -0.250 55.038 55.300 -0.019 0.000 0.954 40 M CB 1.943 34.530 32.600 -0.021 0.000 1.672 40 M HN 0.261 nan 8.290 nan 0.000 0.471 41 V N 3.306 123.185 119.914 -0.059 0.000 2.668 41 V HA 0.576 4.526 4.120 -0.283 0.000 0.304 41 V C -0.833 175.409 176.094 0.246 0.000 1.071 41 V CA -0.804 61.464 62.300 -0.054 0.000 0.894 41 V CB 1.893 33.391 31.823 -0.542 0.000 1.008 41 V HN 0.870 nan 8.190 nan 0.000 0.425 42 E N 2.264 122.632 120.200 0.279 0.000 2.232 42 E HA 0.634 4.814 4.350 -0.283 0.000 0.264 42 E C -1.524 175.246 176.600 0.283 0.000 0.973 42 E CA -0.680 55.874 56.400 0.258 0.000 0.849 42 E CB 2.822 32.594 29.700 0.120 0.000 1.198 42 E HN 0.659 nan 8.360 nan 0.000 0.407 43 W N 1.793 122.981 121.300 -0.187 0.000 3.107 43 W HA 0.302 4.795 4.660 -0.279 0.000 0.331 43 W C -0.984 175.371 176.519 -0.273 0.000 1.204 43 W CA -0.158 56.908 57.345 -0.465 0.000 1.184 43 W CB 1.217 29.991 29.460 -1.142 0.000 1.421 43 W HN 0.791 nan 8.180 nan 0.000 0.544 44 N N 0.418 118.483 118.700 -1.058 0.000 3.703 44 N HA 0.236 4.806 4.740 -0.283 0.000 0.319 44 N C 0.170 174.922 175.510 -1.263 0.000 1.231 44 N CA -0.017 52.469 53.050 -0.939 0.000 0.618 44 N CB 0.490 38.725 38.487 -0.420 0.000 3.620 44 N HN 0.264 nan 8.380 nan 0.000 0.458 45 D N 0.008 120.011 120.400 -0.662 0.000 2.085 45 D HA -0.114 4.357 4.640 -0.283 0.000 0.199 45 D C 0.782 176.833 176.300 -0.415 0.000 0.981 45 D CA 1.194 54.904 54.000 -0.484 0.000 0.834 45 D CB -0.080 40.558 40.800 -0.270 0.000 0.992 45 D HN 0.464 nan 8.370 nan 0.000 0.457 46 K N 0.666 120.877 120.400 -0.315 0.000 2.611 46 K HA 0.117 4.267 4.320 -0.283 0.000 0.193 46 K C 0.671 177.159 176.600 -0.187 0.000 1.026 46 K CA 0.324 56.496 56.287 -0.191 0.000 1.063 46 K CB -0.105 32.327 32.500 -0.114 0.000 0.839 46 K HN 0.233 nan 8.250 nan 0.000 0.505 47 G N 0.360 108.911 108.800 -0.415 0.000 2.508 47 G HA2 -0.280 3.511 3.960 -0.283 0.000 0.220 47 G HA3 -0.280 3.511 3.960 -0.283 0.000 0.220 47 G C -1.075 173.691 174.900 -0.223 0.000 1.287 47 G CA -0.379 44.546 45.100 -0.292 0.000 0.916 47 G HN 0.320 nan 8.290 nan 0.000 0.574 48 W N 1.108 122.572 121.300 0.274 0.000 2.202 48 W HA 0.528 5.016 4.660 -0.285 0.000 0.332 48 W C 1.145 177.764 176.519 0.167 0.000 1.263 48 W CA 0.597 58.143 57.345 0.335 0.000 1.223 48 W CB 0.854 30.625 29.460 0.517 0.000 1.128 48 W HN 0.893 nan 8.180 nan 0.000 0.573 49 G N 0.682 109.735 108.800 0.421 0.000 2.532 49 G HA2 0.445 4.235 3.960 -0.283 0.000 0.291 49 G HA3 0.445 4.235 3.960 -0.283 0.000 0.291 49 G C -0.983 174.049 174.900 0.220 0.000 1.349 49 G CA -0.941 44.295 45.100 0.226 0.000 1.038 49 G HN 0.534 nan 8.290 nan 0.000 0.518 50 Q N -0.312 119.564 119.800 0.126 0.000 2.293 50 Q HA 0.442 4.613 4.340 -0.283 0.000 0.251 50 Q C -2.650 173.363 176.000 0.022 0.000 0.930 50 Q CA -1.615 54.243 55.803 0.093 0.000 0.893 50 Q CB 1.018 29.797 28.738 0.069 0.000 1.215 50 Q HN 0.143 nan 8.270 nan 0.000 0.425 51 P HA 0.085 nan 4.420 nan 0.000 0.271 51 P C -1.191 176.073 177.300 -0.059 0.000 1.218 51 P CA -0.358 62.658 63.100 -0.140 0.000 0.780 51 P CB 0.577 32.168 31.700 -0.181 0.000 0.901 52 R N 1.714 122.176 120.500 -0.063 0.000 2.651 52 R HA 0.667 4.837 4.340 -0.283 0.000 0.278 52 R C -1.243 175.046 176.300 -0.018 0.000 1.010 52 R CA -0.840 55.245 56.100 -0.025 0.000 0.896 52 R CB 1.185 31.479 30.300 -0.010 0.000 1.211 52 R HN 0.256 nan 8.270 nan 0.000 0.456 53 I N 3.330 123.901 120.570 0.002 0.000 2.359 53 I HA 0.263 4.263 4.170 -0.283 0.000 0.294 53 I C -0.086 176.072 176.117 0.069 0.000 0.987 53 I CA -0.490 60.826 61.300 0.027 0.000 1.225 53 I CB 1.720 39.723 38.000 0.004 0.000 1.366 53 I HN 0.748 nan 8.210 nan 0.000 0.466 54 Q N 6.240 126.102 119.800 0.103 0.000 2.626 54 Q HA 0.597 4.767 4.340 -0.283 0.000 0.300 54 Q C -2.964 173.093 176.000 0.095 0.000 0.988 54 Q CA -2.248 53.617 55.803 0.103 0.000 0.761 54 Q CB 1.777 30.528 28.738 0.022 0.000 1.494 54 Q HN 0.167 nan 8.270 nan 0.000 0.439 55 P HA 0.004 nan 4.420 nan 0.000 0.267 55 P C -1.014 176.259 177.300 -0.044 0.000 1.200 55 P CA -0.019 63.007 63.100 -0.125 0.000 0.772 55 P CB 0.162 31.816 31.700 -0.076 0.000 0.855 56 F N 3.879 123.727 119.950 -0.170 0.000 2.578 56 F HA 0.081 4.437 4.527 -0.284 0.000 0.381 56 F C 0.819 176.586 175.800 -0.055 0.000 1.069 56 F CA 1.147 59.094 58.000 -0.089 0.000 1.231 56 F CB 0.142 39.125 39.000 -0.027 0.000 1.086 56 F HN 0.330 nan 8.300 nan 0.000 0.564 57 Q N 3.643 123.126 119.800 -0.528 0.000 2.685 57 Q HA 0.407 4.577 4.340 -0.283 0.000 0.301 57 Q C -1.567 174.147 176.000 -0.477 0.000 0.924 57 Q CA -1.390 54.208 55.803 -0.342 0.000 0.755 57 Q CB 0.957 29.581 28.738 -0.191 0.000 1.470 57 Q HN 0.459 nan 8.270 nan 0.000 0.434 58 N N 0.387 118.905 118.700 -0.302 0.000 2.503 58 N HA 0.378 4.949 4.740 -0.283 0.000 0.267 58 N C -0.588 174.747 175.510 -0.292 0.000 1.214 58 N CA -0.085 52.788 53.050 -0.296 0.000 0.959 58 N CB 0.582 38.956 38.487 -0.187 0.000 1.142 58 N HN 0.425 nan 8.380 nan 0.000 0.455 59 L N 0.658 121.696 121.223 -0.309 0.000 2.357 59 L HA 0.333 4.504 4.340 -0.283 0.000 0.273 59 L C 0.462 177.226 176.870 -0.178 0.000 1.080 59 L CA -0.397 54.274 54.840 -0.282 0.000 0.803 59 L CB 0.972 42.816 42.059 -0.358 0.000 1.174 59 L HN 0.314 nan 8.230 nan 0.000 0.443 60 T N 3.894 118.367 114.554 -0.135 0.000 2.853 60 T HA 0.520 4.701 4.350 -0.283 0.000 0.317 60 T C -0.396 174.272 174.700 -0.053 0.000 1.059 60 T CA -0.408 61.640 62.100 -0.086 0.000 0.954 60 T CB 0.479 69.305 68.868 -0.069 0.000 0.994 60 T HN 0.068 nan 8.240 nan 0.000 0.479 61 L N 3.062 124.261 121.223 -0.040 0.000 2.334 61 L HA 0.400 4.570 4.340 -0.283 0.000 0.276 61 L C 0.449 177.346 176.870 0.045 0.000 1.014 61 L CA -0.935 53.911 54.840 0.009 0.000 0.815 61 L CB 1.082 43.143 42.059 0.004 0.000 1.268 61 L HN 0.606 nan 8.230 nan 0.000 0.428 62 H N 4.389 123.452 119.070 -0.011 0.000 2.803 62 H HA 0.120 4.506 4.556 -0.283 0.000 0.330 62 H C -1.801 173.536 175.328 0.014 0.000 1.057 62 H CA -1.266 54.779 56.048 -0.004 0.000 1.458 62 H CB 1.497 31.256 29.762 -0.005 0.000 1.470 62 H HN 0.385 nan 8.280 nan 0.000 0.560 63 P HA -0.133 nan 4.420 nan 0.000 0.219 63 P C 0.534 177.989 177.300 0.258 0.000 1.144 63 P CA 1.814 64.933 63.100 0.033 0.000 0.806 63 P CB 0.180 31.828 31.700 -0.086 0.000 0.771 64 A N -1.439 121.631 122.820 0.417 0.000 2.345 64 A HA 0.146 4.297 4.320 -0.283 0.000 0.225 64 A C 1.032 178.653 177.584 0.062 0.000 1.243 64 A CA -0.046 52.088 52.037 0.161 0.000 0.875 64 A CB -0.777 18.285 19.000 0.103 0.000 0.929 64 A HN 0.122 nan 8.150 nan 0.000 0.502 65 S N 1.039 116.852 115.700 0.188 0.000 2.626 65 S HA 0.062 4.363 4.470 -0.283 0.000 0.303 65 S C 1.643 176.318 174.600 0.125 0.000 1.256 65 S CA 0.405 58.676 58.200 0.118 0.000 1.069 65 S CB 0.229 63.499 63.200 0.117 0.000 0.807 65 S HN 0.794 nan 8.310 nan 0.000 0.500 66 S N 3.718 119.461 115.700 0.072 0.000 2.469 66 S HA -0.141 4.159 4.470 -0.283 0.000 0.238 66 S C 1.969 176.626 174.600 0.096 0.000 0.998 66 S CA 1.099 59.351 58.200 0.086 0.000 0.957 66 S CB -0.726 62.577 63.200 0.173 0.000 0.764 66 S HN 0.969 nan 8.310 nan 0.000 0.514 67 S N 1.779 117.537 115.700 0.096 0.000 2.447 67 S HA 0.133 4.433 4.470 -0.283 0.000 0.233 67 S C 1.601 176.232 174.600 0.052 0.000 1.006 67 S CA 0.635 58.889 58.200 0.088 0.000 0.957 67 S CB -0.643 62.616 63.200 0.097 0.000 0.773 67 S HN 0.577 nan 8.310 nan 0.000 0.507 68 L N -0.410 120.833 121.223 0.033 0.000 2.554 68 L HA 0.295 4.466 4.340 -0.283 0.000 0.225 68 L C 2.394 179.118 176.870 -0.243 0.000 1.104 68 L CA 0.352 55.148 54.840 -0.073 0.000 0.866 68 L CB -0.224 41.785 42.059 -0.083 0.000 1.047 68 L HN 0.396 nan 8.230 nan 0.000 0.468 69 H N -1.750 117.159 119.070 -0.269 0.000 2.481 69 H HA 0.124 4.510 4.556 -0.283 0.000 0.291 69 H C 0.746 175.749 175.328 -0.541 0.000 1.009 69 H CA 0.795 56.524 56.048 -0.531 0.000 1.282 69 H CB 0.784 29.963 29.762 -0.970 0.000 1.457 69 H HN 0.183 nan 8.280 nan 0.000 0.525 70 Y N 0.502 120.899 120.300 0.161 0.000 2.584 70 Y HA 0.237 4.616 4.550 -0.285 0.000 0.254 70 Y C 1.019 176.962 175.900 0.071 0.000 1.177 70 Y CA -0.525 57.632 58.100 0.095 0.000 1.216 70 Y CB 0.563 39.068 38.460 0.076 0.000 1.172 70 Y HN -0.030 nan 8.280 nan 0.000 0.529 71 S N 0.766 116.552 115.700 0.143 0.000 3.614 71 S HA -0.201 4.099 4.470 -0.283 0.000 0.360 71 S C -0.103 174.572 174.600 0.126 0.000 1.023 71 S CA 0.024 58.296 58.200 0.120 0.000 1.114 71 S CB -1.509 61.760 63.200 0.116 0.000 0.907 71 S HN 0.458 nan 8.310 nan 0.000 0.470 72 L N 2.489 123.791 121.223 0.131 0.000 2.395 72 L HA 0.294 4.465 4.340 -0.283 0.000 0.268 72 L C 0.603 177.532 176.870 0.098 0.000 1.223 72 L CA 0.165 55.069 54.840 0.106 0.000 1.093 72 L CB -0.295 41.831 42.059 0.111 0.000 1.349 72 L HN 0.591 nan 8.230 nan 0.000 0.427 73 Q N 3.752 123.614 119.800 0.103 0.000 2.391 73 Q HA 0.749 4.919 4.340 -0.283 0.000 0.279 73 Q C -1.619 174.466 176.000 0.141 0.000 1.028 73 Q CA -1.078 54.796 55.803 0.118 0.000 0.836 73 Q CB 2.778 31.594 28.738 0.130 0.000 1.414 73 Q HN 0.235 nan 8.270 nan 0.000 0.397 74 L N -0.751 120.558 121.223 0.144 0.000 2.540 74 L HA 0.844 5.015 4.340 -0.283 0.000 0.256 74 L C -1.545 175.440 176.870 0.191 0.000 1.001 74 L CA -0.896 54.038 54.840 0.156 0.000 0.843 74 L CB 1.362 43.450 42.059 0.048 0.000 1.436 74 L HN 0.904 nan 8.230 nan 0.000 0.410 75 F N -1.182 118.757 119.950 -0.020 0.000 2.715 75 F HA 0.955 5.309 4.527 -0.288 0.000 0.318 75 F C -0.634 175.139 175.800 -0.044 0.000 1.141 75 F CA -0.595 57.364 58.000 -0.069 0.000 0.950 75 F CB 1.319 40.272 39.000 -0.078 0.000 1.374 75 F HN 0.583 nan 8.300 nan 0.000 0.477 76 E N -0.402 119.780 120.200 -0.030 0.000 2.445 76 E HA 0.735 4.916 4.350 -0.283 0.000 0.273 76 E C -1.316 175.309 176.600 0.041 0.000 0.961 76 E CA -0.980 55.349 56.400 -0.117 0.000 0.807 76 E CB 2.107 31.739 29.700 -0.113 0.000 1.362 76 E HN 1.094 nan 8.360 nan 0.000 0.453 77 G N 0.945 109.722 108.800 -0.038 0.000 2.728 77 G HA2 0.578 4.368 3.960 -0.283 0.000 0.294 77 G HA3 0.578 4.368 3.960 -0.283 0.000 0.294 77 G C -0.680 174.134 174.900 -0.143 0.000 1.398 77 G CA -0.522 44.512 45.100 -0.110 0.000 1.183 77 G HN 0.309 nan 8.290 nan 0.000 0.578 78 M N 0.292 119.688 119.600 -0.340 0.000 2.721 78 M HA 0.716 5.027 4.480 -0.283 0.000 0.271 78 M C -1.738 174.437 176.300 -0.208 0.000 1.259 78 M CA -1.127 54.079 55.300 -0.157 0.000 0.835 78 M CB 2.249 34.771 32.600 -0.130 0.000 1.689 78 M HN 0.275 nan 8.290 nan 0.000 0.470 79 K N 0.429 120.768 120.400 -0.102 0.000 2.340 79 K HA 0.910 5.060 4.320 -0.283 0.000 0.244 79 K C -1.369 175.039 176.600 -0.319 0.000 0.973 79 K CA -0.859 55.266 56.287 -0.269 0.000 0.828 79 K CB 2.679 34.911 32.500 -0.447 0.000 1.226 79 K HN 0.816 nan 8.250 nan 0.000 0.437 80 A N 2.000 124.540 122.820 -0.467 0.000 2.371 80 A HA 0.771 4.922 4.320 -0.283 0.000 0.311 80 A C -1.444 175.843 177.584 -0.495 0.000 1.068 80 A CA -0.611 51.263 52.037 -0.271 0.000 0.744 80 A CB 0.390 19.323 19.000 -0.112 0.000 1.239 80 A HN 0.529 nan 8.150 nan 0.000 0.435 81 F N 0.761 120.669 119.950 -0.069 0.000 2.546 81 F HA 0.571 4.927 4.527 -0.285 0.000 0.320 81 F C 0.380 176.145 175.800 -0.059 0.000 1.076 81 F CA -0.622 57.280 58.000 -0.162 0.000 0.928 81 F CB 2.366 41.050 39.000 -0.527 0.000 1.189 81 F HN 0.528 nan 8.300 nan 0.000 0.465 82 K N 1.668 122.196 120.400 0.214 0.000 2.293 82 K HA 0.601 4.751 4.320 -0.283 0.000 0.267 82 K C 0.128 176.901 176.600 0.289 0.000 1.010 82 K CA -0.379 56.029 56.287 0.200 0.000 0.875 82 K CB 0.931 33.527 32.500 0.159 0.000 1.106 82 K HN 0.881 nan 8.250 nan 0.000 0.450 83 G N 2.598 111.537 108.800 0.231 0.000 2.616 83 G HA2 -0.004 3.786 3.960 -0.283 0.000 0.268 83 G HA3 -0.004 3.786 3.960 -0.283 0.000 0.268 83 G C 0.731 175.735 174.900 0.173 0.000 1.213 83 G CA -0.524 44.726 45.100 0.250 0.000 0.926 83 G HN 0.776 nan 8.290 nan 0.000 0.523 84 K N 0.181 120.663 120.400 0.137 0.000 2.280 84 K HA -0.117 4.034 4.320 -0.283 0.000 0.202 84 K C 1.033 177.674 176.600 0.069 0.000 1.047 84 K CA 1.625 57.962 56.287 0.085 0.000 0.942 84 K CB -0.267 32.267 32.500 0.057 0.000 0.739 84 K HN 0.545 nan 8.250 nan 0.000 0.457 85 D N 1.207 121.651 120.400 0.074 0.000 2.323 85 D HA -0.082 4.388 4.640 -0.283 0.000 0.239 85 D C -0.006 176.327 176.300 0.056 0.000 1.129 85 D CA 0.044 54.078 54.000 0.057 0.000 0.865 85 D CB 0.113 40.946 40.800 0.055 0.000 0.913 85 D HN 0.072 nan 8.370 nan 0.000 0.517 86 Q N -1.387 118.453 119.800 0.067 0.000 2.284 86 Q HA -0.194 3.976 4.340 -0.283 0.000 0.205 86 Q C -0.235 175.802 176.000 0.061 0.000 0.682 86 Q CA 0.988 56.828 55.803 0.062 0.000 1.401 86 Q CB -1.651 27.112 28.738 0.042 0.000 1.643 86 Q HN 0.535 nan 8.270 nan 0.000 0.717 87 Q N 0.387 120.226 119.800 0.066 0.000 2.288 87 Q HA 0.421 4.591 4.340 -0.283 0.000 0.254 87 Q C -0.066 175.979 176.000 0.075 0.000 0.932 87 Q CA -0.156 55.682 55.803 0.057 0.000 0.902 87 Q CB 1.427 30.195 28.738 0.050 0.000 1.203 87 Q HN 0.039 nan 8.270 nan 0.000 0.415 88 V N 4.098 124.048 119.914 0.059 0.000 2.481 88 V HA 0.481 4.431 4.120 -0.283 0.000 0.286 88 V C 0.080 176.216 176.094 0.069 0.000 1.042 88 V CA -0.421 61.921 62.300 0.071 0.000 0.928 88 V CB 1.514 33.370 31.823 0.054 0.000 0.986 88 V HN 0.624 nan 8.190 nan 0.000 0.462 89 R N 3.783 124.352 120.500 0.115 0.000 2.673 89 R HA 0.657 4.827 4.340 -0.283 0.000 0.281 89 R C -1.537 174.892 176.300 0.215 0.000 0.991 89 R CA -0.780 55.407 56.100 0.146 0.000 0.896 89 R CB 2.275 32.671 30.300 0.160 0.000 1.201 89 R HN 0.559 nan 8.270 nan 0.000 0.457 90 L N 2.510 123.864 121.223 0.218 0.000 2.325 90 L HA 0.443 4.613 4.340 -0.283 0.000 0.279 90 L C -0.517 176.485 176.870 0.221 0.000 1.054 90 L CA -0.663 54.288 54.840 0.185 0.000 0.804 90 L CB 0.925 43.038 42.059 0.090 0.000 1.200 90 L HN 0.484 nan 8.230 nan 0.000 0.436 91 F N 3.941 123.954 119.950 0.105 0.000 2.404 91 F HA 0.289 4.645 4.527 -0.286 0.000 0.359 91 F C 0.792 176.559 175.800 -0.055 0.000 1.134 91 F CA -0.551 57.508 58.000 0.098 0.000 1.160 91 F CB -0.126 38.992 39.000 0.196 0.000 1.186 91 F HN 0.452 nan 8.300 nan 0.000 0.526 92 R N 4.293 124.464 120.500 -0.549 0.000 3.225 92 R HA -0.203 3.967 4.340 -0.283 0.000 0.245 92 R C -2.121 173.904 176.300 -0.458 0.000 0.928 92 R CA 0.406 56.228 56.100 -0.463 0.000 0.632 92 R CB -1.510 28.362 30.300 -0.712 0.000 1.038 92 R HN 0.494 nan 8.270 nan 0.000 0.461 93 P HA -0.210 nan 4.420 nan 0.000 0.217 93 P C 1.156 178.123 177.300 -0.556 0.000 1.148 93 P CA 1.180 63.856 63.100 -0.706 0.000 0.828 93 P CB -0.144 30.951 31.700 -1.009 0.000 0.783 94 W N -0.572 120.596 121.300 -0.221 0.000 2.342 94 W HA -0.104 4.385 4.660 -0.285 0.000 0.297 94 W C 1.980 178.417 176.519 -0.138 0.000 1.213 94 W CA 0.749 57.990 57.345 -0.173 0.000 1.251 94 W CB -1.497 27.875 29.460 -0.147 0.000 1.136 94 W HN 0.024 nan 8.180 nan 0.000 0.526 95 L N 0.454 121.720 121.223 0.072 0.000 2.093 95 L HA -0.207 3.963 4.340 -0.283 0.000 0.208 95 L C 2.230 179.078 176.870 -0.037 0.000 1.085 95 L CA 1.160 55.998 54.840 -0.002 0.000 0.755 95 L CB -0.885 41.140 42.059 -0.056 0.000 0.904 95 L HN 0.041 nan 8.230 nan 0.000 0.435 96 N N -0.246 118.410 118.700 -0.074 0.000 2.216 96 N HA -0.125 4.445 4.740 -0.283 0.000 0.183 96 N C 1.869 177.352 175.510 -0.045 0.000 1.017 96 N CA 1.161 54.165 53.050 -0.076 0.000 0.861 96 N CB -0.042 38.377 38.487 -0.114 0.000 0.986 96 N HN 0.287 nan 8.380 nan 0.000 0.428 97 M N 1.167 120.742 119.600 -0.042 0.000 2.159 97 M HA -0.087 4.224 4.480 -0.283 0.000 0.263 97 M C 1.511 177.841 176.300 0.049 0.000 1.063 97 M CA 1.103 56.422 55.300 0.030 0.000 1.110 97 M CB -0.900 31.710 32.600 0.018 0.000 1.374 97 M HN 0.087 nan 8.290 nan 0.000 0.411 98 D N -0.230 120.178 120.400 0.014 0.000 2.103 98 D HA -0.128 4.342 4.640 -0.283 0.000 0.199 98 D C 2.152 178.448 176.300 -0.006 0.000 0.978 98 D CA 0.932 54.928 54.000 -0.006 0.000 0.829 98 D CB 0.053 40.849 40.800 -0.006 0.000 0.981 98 D HN 0.302 nan 8.370 nan 0.000 0.464 99 R N 0.283 120.780 120.500 -0.005 0.000 2.081 99 R HA -0.094 4.076 4.340 -0.283 0.000 0.235 99 R C 2.412 178.728 176.300 0.025 0.000 1.131 99 R CA 1.031 57.130 56.100 -0.001 0.000 0.960 99 R CB -0.182 30.099 30.300 -0.032 0.000 0.856 99 R HN 0.138 nan 8.270 nan 0.000 0.436 100 M N 0.076 119.697 119.600 0.034 0.000 2.117 100 M HA -0.166 4.144 4.480 -0.283 0.000 0.262 100 M C 1.914 178.285 176.300 0.117 0.000 1.065 100 M CA 1.365 56.716 55.300 0.086 0.000 1.114 100 M CB -0.035 32.650 32.600 0.143 0.000 1.361 100 M HN 0.273 nan 8.290 nan 0.000 0.408 101 L N 0.525 121.774 121.223 0.043 0.000 2.046 101 L HA -0.181 3.989 4.340 -0.283 0.000 0.208 101 L C 2.340 179.158 176.870 -0.086 0.000 1.077 101 L CA 1.873 56.620 54.840 -0.156 0.000 0.747 101 L CB -0.603 41.270 42.059 -0.311 0.000 0.896 101 L HN 0.241 nan 8.230 nan 0.000 0.432 102 R N -1.225 119.265 120.500 -0.015 0.000 2.081 102 R HA -0.117 4.053 4.340 -0.283 0.000 0.235 102 R C 2.255 178.565 176.300 0.017 0.000 1.131 102 R CA 1.557 57.684 56.100 0.044 0.000 0.960 102 R CB -0.497 29.888 30.300 0.141 0.000 0.856 102 R HN 0.382 nan 8.270 nan 0.000 0.436 103 S N 0.809 116.537 115.700 0.047 0.000 2.368 103 S HA -0.156 4.145 4.470 -0.283 0.000 0.225 103 S C 2.091 176.620 174.600 -0.119 0.000 1.030 103 S CA 1.227 59.389 58.200 -0.063 0.000 0.999 103 S CB -0.209 63.003 63.200 0.020 0.000 0.844 103 S HN 0.478 nan 8.310 nan 0.000 0.459 104 A N 1.942 124.741 122.820 -0.036 0.000 1.883 104 A HA -0.102 4.048 4.320 -0.283 0.000 0.217 104 A C 2.166 179.695 177.584 -0.091 0.000 1.186 104 A CA 1.652 53.676 52.037 -0.022 0.000 0.624 104 A CB -0.676 18.364 19.000 0.066 0.000 0.822 104 A HN 0.484 nan 8.150 nan 0.000 0.444 105 M N -1.604 117.929 119.600 -0.113 0.000 2.213 105 M HA -0.121 4.189 4.480 -0.283 0.000 0.263 105 M C 2.262 178.470 176.300 -0.154 0.000 1.062 105 M CA 1.755 56.982 55.300 -0.122 0.000 1.105 105 M CB -0.307 32.232 32.600 -0.103 0.000 1.385 105 M HN 0.402 nan 8.290 nan 0.000 0.417 106 R N 1.191 121.540 120.500 -0.252 0.000 2.148 106 R HA 0.007 4.177 4.340 -0.283 0.000 0.227 106 R C 1.412 177.575 176.300 -0.230 0.000 1.103 106 R CA 1.228 57.119 56.100 -0.348 0.000 0.983 106 R CB -0.287 29.511 30.300 -0.838 0.000 0.874 106 R HN 0.372 nan 8.270 nan 0.000 0.451 107 L N -0.887 120.229 121.223 -0.178 0.000 2.607 107 L HA 0.130 4.300 4.340 -0.283 0.000 0.228 107 L C 0.086 176.910 176.870 -0.077 0.000 1.123 107 L CA -0.241 54.538 54.840 -0.103 0.000 0.890 107 L CB 0.165 42.184 42.059 -0.067 0.000 1.103 107 L HN 0.257 nan 8.230 nan 0.000 0.468 108 C N 0.679 119.923 119.300 -0.093 0.000 4.454 108 C HA -0.170 4.120 4.460 -0.283 0.000 0.298 108 C C 0.803 175.725 174.990 -0.113 0.000 1.384 108 C CA -0.103 58.863 59.018 -0.086 0.000 2.002 108 C CB -3.044 24.661 27.740 -0.058 0.000 1.249 108 C HN 0.352 nan 8.230 nan 0.000 0.783 109 L N 0.295 121.442 121.223 -0.126 0.000 2.387 109 L HA 0.498 4.668 4.340 -0.283 0.000 0.266 109 L C -1.775 174.932 176.870 -0.272 0.000 1.059 109 L CA -1.834 52.897 54.840 -0.183 0.000 0.801 109 L CB 0.609 42.621 42.059 -0.079 0.000 1.223 109 L HN -0.112 nan 8.230 nan 0.000 0.456 110 P HA 0.011 nan 4.420 nan 0.000 0.264 110 P C -0.736 176.550 177.300 -0.023 0.000 1.193 110 P CA -0.171 62.574 63.100 -0.591 0.000 0.763 110 P CB 0.507 31.316 31.700 -1.485 0.000 0.810 111 S N 2.936 118.621 115.700 -0.025 0.000 2.645 111 S HA 0.772 5.073 4.470 -0.283 0.000 0.266 111 S C -0.181 174.499 174.600 0.134 0.000 1.258 111 S CA -0.311 57.834 58.200 -0.091 0.000 0.990 111 S CB 0.147 63.245 63.200 -0.169 0.000 0.967 111 S HN 0.442 nan 8.310 nan 0.000 0.556 112 F N -1.928 118.040 119.950 0.030 0.000 2.923 112 F HA 0.620 4.975 4.527 -0.285 0.000 0.323 112 F C -1.084 174.566 175.800 -0.250 0.000 1.189 112 F CA -1.384 56.512 58.000 -0.174 0.000 0.930 112 F CB 0.440 39.228 39.000 -0.353 0.000 1.414 112 F HN 0.478 nan 8.300 nan 0.000 0.496 113 D N 1.108 121.406 120.400 -0.171 0.000 2.313 113 D HA 0.233 4.704 4.640 -0.283 0.000 0.239 113 D C 0.456 176.765 176.300 0.016 0.000 1.142 113 D CA -0.106 53.805 54.000 -0.148 0.000 0.847 113 D CB 1.688 42.367 40.800 -0.202 0.000 1.082 113 D HN 0.628 nan 8.370 nan 0.000 0.480 114 K N 2.691 123.096 120.400 0.009 0.000 2.074 114 K HA -0.129 4.022 4.320 -0.283 0.000 0.209 114 K C 1.856 178.485 176.600 0.048 0.000 1.048 114 K CA 1.090 57.433 56.287 0.093 0.000 0.926 114 K CB 0.201 32.716 32.500 0.025 0.000 0.713 114 K HN 0.493 nan 8.250 nan 0.000 0.444 115 L N 0.740 121.972 121.223 0.016 0.000 2.179 115 L HA -0.100 4.071 4.340 -0.283 0.000 0.208 115 L C 2.337 179.207 176.870 -0.001 0.000 1.096 115 L CA 0.672 55.524 54.840 0.020 0.000 0.779 115 L CB -0.306 41.779 42.059 0.043 0.000 0.922 115 L HN 0.123 nan 8.230 nan 0.000 0.443 116 E N 0.395 120.568 120.200 -0.046 0.000 2.051 116 E HA -0.221 3.960 4.350 -0.283 0.000 0.192 116 E C 2.141 178.741 176.600 0.000 0.000 0.991 116 E CA 1.083 57.446 56.400 -0.062 0.000 0.799 116 E CB -0.361 29.204 29.700 -0.225 0.000 0.748 116 E HN 0.253 nan 8.360 nan 0.000 0.449 117 L N 1.140 122.352 121.223 -0.020 0.000 2.042 117 L HA -0.156 4.014 4.340 -0.283 0.000 0.210 117 L C 2.301 179.155 176.870 -0.026 0.000 1.076 117 L CA 1.296 56.153 54.840 0.028 0.000 0.749 117 L CB -0.772 41.240 42.059 -0.077 0.000 0.893 117 L HN 0.118 nan 8.230 nan 0.000 0.432 118 L N -0.371 120.815 121.223 -0.061 0.000 2.012 118 L HA -0.195 3.975 4.340 -0.283 0.000 0.210 118 L C 2.500 179.343 176.870 -0.044 0.000 1.073 118 L CA 1.825 56.580 54.840 -0.141 0.000 0.748 118 L CB -1.123 40.777 42.059 -0.265 0.000 0.891 118 L HN 0.362 nan 8.230 nan 0.000 0.431 119 E N -0.627 119.590 120.200 0.029 0.000 2.085 119 E HA -0.220 3.960 4.350 -0.283 0.000 0.194 119 E C 2.298 178.936 176.600 0.064 0.000 0.994 119 E CA 1.629 58.084 56.400 0.091 0.000 0.801 119 E CB -0.503 29.250 29.700 0.088 0.000 0.743 119 E HN 0.633 nan 8.360 nan 0.000 0.453 120 C N 0.250 119.577 119.300 0.046 0.000 2.425 120 C HA -0.078 4.212 4.460 -0.283 0.000 0.277 120 C C 2.751 177.740 174.990 -0.001 0.000 1.280 120 C CA 0.284 59.317 59.018 0.025 0.000 1.744 120 C CB -0.999 26.756 27.740 0.024 0.000 1.989 120 C HN 0.397 nan 8.230 nan 0.000 0.491 121 I N 0.247 120.807 120.570 -0.017 0.000 2.315 121 I HA -0.180 3.821 4.170 -0.283 0.000 0.248 121 I C 2.866 178.987 176.117 0.007 0.000 1.117 121 I CA 1.260 62.541 61.300 -0.032 0.000 1.404 121 I CB -0.570 37.384 38.000 -0.077 0.000 1.071 121 I HN 0.326 nan 8.210 nan 0.000 0.419 122 R N 0.904 121.438 120.500 0.056 0.000 2.081 122 R HA -0.146 4.025 4.340 -0.283 0.000 0.235 122 R C 2.483 178.813 176.300 0.050 0.000 1.131 122 R CA 1.195 57.356 56.100 0.103 0.000 0.960 122 R CB 0.000 30.425 30.300 0.209 0.000 0.856 122 R HN 0.213 nan 8.270 nan 0.000 0.436 123 R N 0.599 121.120 120.500 0.035 0.000 2.081 123 R HA -0.141 4.029 4.340 -0.283 0.000 0.235 123 R C 2.283 178.578 176.300 -0.008 0.000 1.131 123 R CA 0.867 56.974 56.100 0.011 0.000 0.960 123 R CB -1.009 29.296 30.300 0.009 0.000 0.856 123 R HN 0.251 nan 8.270 nan 0.000 0.436 124 L N 1.266 122.485 121.223 -0.007 0.000 1.994 124 L HA -0.100 4.071 4.340 -0.283 0.000 0.208 124 L C 2.209 179.075 176.870 -0.006 0.000 1.071 124 L CA 1.628 56.460 54.840 -0.013 0.000 0.745 124 L CB -0.466 41.590 42.059 -0.004 0.000 0.892 124 L HN 0.049 nan 8.230 nan 0.000 0.431 125 I N -0.571 120.002 120.570 0.005 0.000 2.361 125 I HA -0.283 3.717 4.170 -0.283 0.000 0.251 125 I C 2.507 178.639 176.117 0.026 0.000 1.133 125 I CA 1.497 62.807 61.300 0.017 0.000 1.413 125 I CB -0.451 37.560 38.000 0.018 0.000 1.073 125 I HN 0.468 nan 8.210 nan 0.000 0.424 126 E N 1.033 121.241 120.200 0.013 0.000 2.051 126 E HA -0.200 3.980 4.350 -0.283 0.000 0.192 126 E C 2.341 178.940 176.600 -0.001 0.000 0.991 126 E CA 1.615 58.019 56.400 0.008 0.000 0.799 126 E CB 0.125 29.825 29.700 -0.000 0.000 0.748 126 E HN 0.249 nan 8.360 nan 0.000 0.449 127 V N 1.526 121.418 119.914 -0.037 0.000 2.287 127 V HA -0.224 3.727 4.120 -0.283 0.000 0.248 127 V C 1.090 177.177 176.094 -0.011 0.000 1.053 127 V CA 2.064 64.307 62.300 -0.095 0.000 1.027 127 V CB -0.306 31.363 31.823 -0.255 0.000 0.646 127 V HN 0.256 nan 8.190 nan 0.000 0.447 128 D N -0.888 119.552 120.400 0.066 0.000 2.561 128 D HA 0.076 4.547 4.640 -0.283 0.000 0.232 128 D C 1.657 178.107 176.300 0.250 0.000 1.198 128 D CA 0.024 54.175 54.000 0.252 0.000 0.826 128 D CB 0.139 41.059 40.800 0.199 0.000 0.992 128 D HN 0.362 nan 8.370 nan 0.000 0.490 129 K N 0.553 121.032 120.400 0.132 0.000 2.173 129 K HA -0.196 3.954 4.320 -0.283 0.000 0.207 129 K C 0.730 177.393 176.600 0.105 0.000 1.046 129 K CA 1.237 57.583 56.287 0.099 0.000 0.929 129 K CB 0.276 32.808 32.500 0.054 0.000 0.720 129 K HN -0.075 nan 8.250 nan 0.000 0.453 130 D N -0.761 119.694 120.400 0.091 0.000 2.310 130 D HA -0.119 4.351 4.640 -0.283 0.000 0.212 130 D C 1.058 177.334 176.300 -0.040 0.000 0.965 130 D CA 0.742 54.737 54.000 -0.008 0.000 0.879 130 D CB -0.115 40.624 40.800 -0.101 0.000 0.921 130 D HN 0.368 nan 8.370 nan 0.000 0.510 131 W N 0.617 121.916 121.300 -0.002 0.000 2.584 131 W HA 0.047 4.538 4.660 -0.282 0.000 0.264 131 W C 0.454 176.965 176.519 -0.014 0.000 1.264 131 W CA 0.111 57.449 57.345 -0.012 0.000 1.306 131 W CB -0.079 29.369 29.460 -0.019 0.000 1.110 131 W HN -0.308 nan 8.180 nan 0.000 0.606 132 V N 3.680 123.713 119.914 0.197 0.000 2.425 132 V HA 0.027 3.977 4.120 -0.283 0.000 0.276 132 V C -1.670 174.480 176.094 0.093 0.000 1.017 132 V CA -1.528 60.844 62.300 0.119 0.000 1.062 132 V CB -0.484 31.392 31.823 0.088 0.000 0.997 132 V HN -0.251 nan 8.190 nan 0.000 0.476 133 P HA 0.150 nan 4.420 nan 0.000 0.270 133 P C 0.089 177.458 177.300 0.116 0.000 1.223 133 P CA -0.137 63.014 63.100 0.085 0.000 0.785 133 P CB 0.478 32.229 31.700 0.085 0.000 0.923 134 D N -0.574 119.888 120.400 0.103 0.000 2.582 134 D HA 0.160 4.631 4.640 -0.283 0.000 0.246 134 D C 0.690 177.050 176.300 0.099 0.000 1.334 134 D CA -0.242 53.835 54.000 0.129 0.000 0.805 134 D CB 0.052 40.910 40.800 0.096 0.000 1.087 134 D HN 0.257 nan 8.370 nan 0.000 0.499 135 A N 1.637 124.507 122.820 0.083 0.000 3.370 135 A HA 0.536 4.687 4.320 -0.283 0.000 0.144 135 A C 0.787 178.384 177.584 0.022 0.000 1.018 135 A CA 0.753 52.818 52.037 0.048 0.000 1.131 135 A CB -0.588 18.441 19.000 0.047 0.000 1.121 135 A HN 0.457 nan 8.150 nan 0.000 0.590 136 A N -3.226 119.603 122.820 0.016 0.000 2.357 136 A HA 0.577 4.728 4.320 -0.283 0.000 0.295 136 A C 0.734 178.338 177.584 0.034 0.000 1.121 136 A CA 0.386 52.395 52.037 -0.048 0.000 0.742 136 A CB 0.449 19.419 19.000 -0.050 0.000 1.181 136 A HN 2.615 nan 8.150 nan 0.000 0.454 137 G N 1.977 110.817 108.800 0.067 0.000 2.179 137 G HA2 -0.168 3.623 3.960 -0.283 0.000 0.260 137 G HA3 -0.168 3.623 3.960 -0.283 0.000 0.260 137 G C 0.615 175.707 174.900 0.320 0.000 0.977 137 G CA 1.113 46.360 45.100 0.246 0.000 0.641 137 G HN 2.044 nan 8.290 nan 0.000 0.533 138 T N -1.152 113.579 114.554 0.294 0.000 2.874 138 T HA 0.823 5.003 4.350 -0.283 0.000 0.281 138 T C 0.320 175.174 174.700 0.257 0.000 0.994 138 T CA 0.785 63.023 62.100 0.229 0.000 1.015 138 T CB 2.138 71.099 68.868 0.154 0.000 1.028 138 T HN 1.940 nan 8.240 nan 0.000 0.523 139 S N 0.287 116.040 115.700 0.090 0.000 2.669 139 S HA 0.539 4.840 4.470 -0.283 0.000 0.266 139 S C -1.828 172.714 174.600 -0.095 0.000 1.149 139 S CA -1.152 56.988 58.200 -0.100 0.000 0.842 139 S CB 0.921 63.846 63.200 -0.459 0.000 1.160 139 S HN 0.979 nan 8.310 nan 0.000 0.487 140 L N 1.733 122.850 121.223 -0.175 0.000 2.305 140 L HA 0.667 4.838 4.340 -0.283 0.000 0.284 140 L C -1.322 175.494 176.870 -0.089 0.000 1.013 140 L CA -0.506 54.278 54.840 -0.092 0.000 0.819 140 L CB 1.153 43.171 42.059 -0.068 0.000 1.227 140 L HN 0.808 nan 8.230 nan 0.000 0.417 141 Y N 4.932 125.130 120.300 -0.169 0.000 2.327 141 Y HA 0.568 4.946 4.550 -0.287 0.000 0.336 141 Y C -0.683 175.158 175.900 -0.099 0.000 1.035 141 Y CA -0.389 57.631 58.100 -0.133 0.000 1.165 141 Y CB 1.131 39.485 38.460 -0.177 0.000 1.181 141 Y HN 0.390 nan 8.280 nan 0.000 0.494 142 V N 7.566 127.152 119.914 -0.546 0.000 2.398 142 V HA 0.445 4.395 4.120 -0.283 0.000 0.286 142 V C -0.509 175.282 176.094 -0.506 0.000 1.026 142 V CA -0.843 61.229 62.300 -0.379 0.000 0.868 142 V CB 1.265 32.930 31.823 -0.264 0.000 0.982 142 V HN 0.590 nan 8.190 nan 0.000 0.443 143 R N 6.711 127.074 120.500 -0.229 0.000 2.363 143 R HA 0.524 4.694 4.340 -0.283 0.000 0.297 143 R C -3.031 173.206 176.300 -0.104 0.000 1.208 143 R CA -2.016 54.015 56.100 -0.115 0.000 1.121 143 R CB 1.334 31.693 30.300 0.099 0.000 1.124 143 R HN 0.405 nan 8.270 nan 0.000 0.561 144 P HA 0.303 nan 4.420 nan 0.000 0.282 144 P C -1.118 176.033 177.300 -0.248 0.000 1.249 144 P CA -0.524 62.452 63.100 -0.208 0.000 0.806 144 P CB 1.608 33.200 31.700 -0.181 0.000 0.984 145 V N 3.151 122.776 119.914 -0.482 0.000 2.888 145 V HA 0.477 4.427 4.120 -0.283 0.000 0.309 145 V C -0.947 174.911 176.094 -0.394 0.000 1.114 145 V CA -0.612 61.386 62.300 -0.503 0.000 0.940 145 V CB 2.255 33.492 31.823 -0.977 0.000 1.021 145 V HN 0.324 nan 8.190 nan 0.000 0.426 146 L N 6.257 127.399 121.223 -0.135 0.000 2.406 146 L HA 0.808 4.978 4.340 -0.283 0.000 0.272 146 L C -0.781 176.125 176.870 0.060 0.000 0.980 146 L CA -0.156 54.681 54.840 -0.005 0.000 0.831 146 L CB 1.541 43.633 42.059 0.054 0.000 1.253 146 L HN 0.701 nan 8.230 nan 0.000 0.406 147 I N 1.033 121.672 120.570 0.114 0.000 2.730 147 I HA 0.895 4.895 4.170 -0.283 0.000 0.298 147 I C 0.328 176.512 176.117 0.111 0.000 1.089 147 I CA -0.903 60.472 61.300 0.125 0.000 1.041 147 I CB 2.160 40.263 38.000 0.172 0.000 1.235 147 I HN 0.672 nan 8.210 nan 0.000 0.423 148 G N 1.702 110.559 108.800 0.095 0.000 2.467 148 G HA2 0.271 4.062 3.960 -0.283 0.000 0.257 148 G HA3 0.271 4.062 3.960 -0.283 0.000 0.257 148 G C -0.318 174.642 174.900 0.099 0.000 1.227 148 G CA -0.223 44.930 45.100 0.088 0.000 0.835 148 G HN 0.792 nan 8.290 nan 0.000 0.556 149 N N -0.380 118.377 118.700 0.095 0.000 2.598 149 N HA 0.071 4.641 4.740 -0.283 0.000 0.295 149 N C -0.664 174.872 175.510 0.043 0.000 1.729 149 N CA -0.440 52.656 53.050 0.076 0.000 0.877 149 N CB 0.761 39.297 38.487 0.080 0.000 1.405 149 N HN 0.530 nan 8.380 nan 0.000 0.491 150 E N 1.231 121.455 120.200 0.039 0.000 2.229 150 E HA 0.292 4.472 4.350 -0.283 0.000 0.283 150 E C -2.225 174.336 176.600 -0.065 0.000 1.030 150 E CA -2.111 54.287 56.400 -0.004 0.000 0.836 150 E CB 0.927 30.644 29.700 0.029 0.000 1.068 150 E HN 0.151 nan 8.360 nan 0.000 0.401 151 P HA 0.094 nan 4.420 nan 0.000 0.225 151 P C -1.167 175.982 177.300 -0.251 0.000 1.813 151 P CA -0.152 62.722 63.100 -0.376 0.000 1.013 151 P CB 0.150 31.335 31.700 -0.858 0.000 1.961 152 S N 1.516 117.139 115.700 -0.127 0.000 2.536 152 S HA 0.378 4.679 4.470 -0.283 0.000 0.271 152 S C 0.400 174.974 174.600 -0.043 0.000 1.134 152 S CA -0.730 57.427 58.200 -0.071 0.000 0.897 152 S CB 1.097 64.276 63.200 -0.035 0.000 1.094 152 S HN 0.088 nan 8.310 nan 0.000 0.473 153 L N 3.005 124.210 121.223 -0.030 0.000 2.592 153 L HA 0.330 4.500 4.340 -0.283 0.000 0.227 153 L C 1.480 178.462 176.870 0.187 0.000 1.127 153 L CA 0.006 54.863 54.840 0.029 0.000 0.884 153 L CB -0.507 41.537 42.059 -0.025 0.000 1.065 153 L HN 0.784 nan 8.230 nan 0.000 0.457 154 G N 0.240 109.096 108.800 0.093 0.000 2.403 154 G HA2 0.330 4.120 3.960 -0.283 0.000 0.259 154 G HA3 0.330 4.120 3.960 -0.283 0.000 0.259 154 G C -0.190 174.691 174.900 -0.031 0.000 1.244 154 G CA -0.287 44.826 45.100 0.021 0.000 0.849 154 G HN -0.098 nan 8.290 nan 0.000 0.532 155 V N 2.855 122.628 119.914 -0.234 0.000 2.326 155 V HA 0.407 4.357 4.120 -0.283 0.000 0.249 155 V C 0.470 176.451 176.094 -0.188 0.000 1.114 155 V CA 0.356 62.392 62.300 -0.441 0.000 1.028 155 V CB -0.849 30.639 31.823 -0.558 0.000 1.170 155 V HN 1.018 nan 8.190 nan 0.000 0.494 156 S N 2.943 118.589 115.700 -0.089 0.000 2.672 156 S HA 0.478 4.779 4.470 -0.283 0.000 0.271 156 S C -0.776 173.824 174.600 -0.001 0.000 1.171 156 S CA -0.959 57.217 58.200 -0.041 0.000 0.817 156 S CB 1.558 64.742 63.200 -0.026 0.000 1.150 156 S HN 0.520 nan 8.310 nan 0.000 0.478 157 Q N 1.177 120.979 119.800 0.004 0.000 2.300 157 Q HA 0.318 4.489 4.340 -0.283 0.000 0.280 157 Q C -2.367 173.665 176.000 0.054 0.000 1.033 157 Q CA -1.088 54.727 55.803 0.021 0.000 0.903 157 Q CB 0.013 28.762 28.738 0.020 0.000 1.195 157 Q HN 0.398 nan 8.270 nan 0.000 0.386 158 P HA 0.082 nan 4.420 nan 0.000 0.271 158 P C -0.740 176.689 177.300 0.215 0.000 1.218 158 P CA 0.007 63.175 63.100 0.114 0.000 0.780 158 P CB 0.733 32.495 31.700 0.103 0.000 0.901 159 R N 0.642 121.252 120.500 0.183 0.000 2.365 159 R HA 0.231 4.402 4.340 -0.283 0.000 0.223 159 R C 0.732 177.099 176.300 0.111 0.000 0.899 159 R CA 0.024 56.217 56.100 0.156 0.000 1.059 159 R CB 0.537 30.838 30.300 0.001 0.000 1.086 159 R HN 0.356 nan 8.270 nan 0.000 0.522 160 R N 0.402 121.025 120.500 0.204 0.000 2.621 160 R HA 0.651 4.822 4.340 -0.283 0.000 0.284 160 R C -1.842 174.608 176.300 0.251 0.000 0.998 160 R CA -0.398 55.805 56.100 0.172 0.000 0.895 160 R CB 2.015 32.335 30.300 0.034 0.000 1.195 160 R HN 0.083 nan 8.270 nan 0.000 0.450 161 A N 3.352 126.339 122.820 0.279 0.000 2.569 161 A HA 0.717 4.867 4.320 -0.283 0.000 0.290 161 A C -2.068 175.614 177.584 0.162 0.000 1.136 161 A CA -0.690 51.446 52.037 0.165 0.000 0.710 161 A CB 2.151 21.170 19.000 0.032 0.000 1.303 161 A HN 0.472 nan 8.150 nan 0.000 0.413 162 L N 1.036 122.367 121.223 0.181 0.000 2.505 162 L HA 0.609 4.779 4.340 -0.283 0.000 0.266 162 L C -1.923 175.116 176.870 0.281 0.000 0.954 162 L CA -0.328 54.651 54.840 0.231 0.000 0.852 162 L CB 1.407 43.581 42.059 0.191 0.000 1.282 162 L HN 0.850 nan 8.230 nan 0.000 0.403 163 L N 6.307 127.702 121.223 0.287 0.000 2.349 163 L HA 0.642 4.813 4.340 -0.283 0.000 0.278 163 L C -1.305 175.646 176.870 0.136 0.000 0.996 163 L CA -0.518 54.407 54.840 0.142 0.000 0.825 163 L CB 1.415 43.504 42.059 0.050 0.000 1.243 163 L HN 0.597 nan 8.230 nan 0.000 0.412 164 F N 3.736 123.648 119.950 -0.064 0.000 2.620 164 F HA 0.892 5.250 4.527 -0.280 0.000 0.320 164 F C -1.440 174.314 175.800 -0.077 0.000 1.069 164 F CA -1.178 56.770 58.000 -0.087 0.000 0.953 164 F CB 1.521 40.468 39.000 -0.088 0.000 1.322 164 F HN 0.013 nan 8.300 nan 0.000 0.479 165 V N 3.091 123.052 119.914 0.079 0.000 2.623 165 V HA 0.570 4.521 4.120 -0.283 0.000 0.304 165 V C -0.304 175.861 176.094 0.118 0.000 1.054 165 V CA -0.725 61.570 62.300 -0.008 0.000 0.882 165 V CB 1.636 33.422 31.823 -0.061 0.000 1.002 165 V HN 0.922 nan 8.190 nan 0.000 0.424 166 I N 2.558 123.216 120.570 0.147 0.000 2.846 166 I HA 0.821 4.821 4.170 -0.283 0.000 0.307 166 I C -1.237 174.986 176.117 0.176 0.000 1.053 166 I CA -1.023 60.427 61.300 0.250 0.000 1.050 166 I CB 2.296 40.539 38.000 0.405 0.000 1.239 166 I HN 0.405 nan 8.210 nan 0.000 0.439 167 L N 4.018 125.332 121.223 0.153 0.000 2.370 167 L HA 0.792 4.963 4.340 -0.283 0.000 0.266 167 L C -0.888 175.946 176.870 -0.061 0.000 1.002 167 L CA -0.668 54.183 54.840 0.018 0.000 0.818 167 L CB 2.064 44.084 42.059 -0.064 0.000 1.325 167 L HN 0.970 nan 8.230 nan 0.000 0.418 168 C N 0.170 119.387 119.300 -0.138 0.000 2.931 168 C HA 0.612 4.903 4.460 -0.283 0.000 0.370 168 C C -3.029 171.830 174.990 -0.219 0.000 1.071 168 C CA -1.978 56.841 59.018 -0.332 0.000 1.266 168 C CB 1.843 29.156 27.740 -0.711 0.000 1.691 168 C HN 0.466 nan 8.230 nan 0.000 0.511 169 P HA 0.369 nan 4.420 nan 0.000 0.271 169 P C -0.221 177.013 177.300 -0.110 0.000 1.220 169 P CA 0.115 63.185 63.100 -0.050 0.000 0.768 169 P CB 0.860 32.601 31.700 0.068 0.000 0.848 170 V N 0.978 120.856 119.914 -0.060 0.000 2.588 170 V HA 0.856 4.806 4.120 -0.283 0.000 0.304 170 V C 0.387 176.506 176.094 0.041 0.000 1.042 170 V CA -0.804 61.472 62.300 -0.041 0.000 0.877 170 V CB 1.474 33.279 31.823 -0.030 0.000 0.996 170 V HN 0.620 nan 8.190 nan 0.000 0.425 171 G N 2.380 111.206 108.800 0.044 0.000 2.653 171 G HA2 0.569 4.360 3.960 -0.283 0.000 0.265 171 G HA3 0.569 4.360 3.960 -0.283 0.000 0.265 171 G C 0.349 175.307 174.900 0.097 0.000 1.237 171 G CA -0.324 44.814 45.100 0.062 0.000 0.946 171 G HN 1.725 nan 8.290 nan 0.000 0.522 172 A N -0.974 121.905 122.820 0.098 0.000 2.511 172 A HA 0.279 4.429 4.320 -0.283 0.000 0.242 172 A C 0.807 178.439 177.584 0.080 0.000 1.069 172 A CA -0.120 51.993 52.037 0.127 0.000 0.763 172 A CB 0.046 19.123 19.000 0.127 0.000 1.001 172 A HN 0.801 nan 8.150 nan 0.000 0.498 173 Y N 2.446 122.703 120.300 -0.073 0.000 2.181 173 Y HA -0.052 4.329 4.550 -0.281 0.000 0.288 173 Y C 0.307 176.021 175.900 -0.309 0.000 1.146 173 Y CA 1.642 59.580 58.100 -0.271 0.000 1.164 173 Y CB -0.030 38.133 38.460 -0.494 0.000 0.982 173 Y HN 0.558 nan 8.280 nan 0.000 0.515 174 F N 2.206 122.240 119.950 0.140 0.000 2.291 174 F HA 0.347 4.704 4.527 -0.283 0.000 0.368 174 F C -2.215 173.600 175.800 0.026 0.000 1.085 174 F CA -2.581 55.452 58.000 0.055 0.000 1.165 174 F CB 0.449 39.513 39.000 0.107 0.000 1.429 174 F HN -0.110 nan 8.300 nan 0.000 0.503 175 P HA 0.155 nan 4.420 nan 0.000 0.261 175 P C 0.787 178.136 177.300 0.082 0.000 1.203 175 P CA 0.824 63.974 63.100 0.084 0.000 0.767 175 P CB 0.680 32.402 31.700 0.036 0.000 0.785 176 G N 2.753 111.595 108.800 0.069 0.000 2.231 176 G HA2 -0.029 3.761 3.960 -0.283 0.000 0.206 176 G HA3 -0.029 3.761 3.960 -0.283 0.000 0.206 176 G C 0.853 175.778 174.900 0.040 0.000 0.996 176 G CA 0.141 45.267 45.100 0.043 0.000 0.645 176 G HN 0.946 nan 8.290 nan 0.000 0.498 177 G N -1.123 107.722 108.800 0.076 0.000 2.217 177 G HA2 0.053 3.843 3.960 -0.283 0.000 0.246 177 G HA3 0.053 3.843 3.960 -0.283 0.000 0.246 177 G C 0.580 175.487 174.900 0.012 0.000 0.990 177 G CA 1.208 46.343 45.100 0.058 0.000 0.627 177 G HN 2.314 nan 8.290 nan 0.000 0.522 178 S N 0.573 116.261 115.700 -0.019 0.000 2.452 178 S HA 0.666 4.967 4.470 -0.283 0.000 0.284 178 S C 0.364 174.772 174.600 -0.321 0.000 1.171 178 S CA -0.161 57.965 58.200 -0.124 0.000 1.064 178 S CB 1.995 65.145 63.200 -0.084 0.000 0.967 178 S HN 1.772 nan 8.310 nan 0.000 0.484 179 V N 1.246 120.802 119.914 -0.598 0.000 2.715 179 V HA 0.718 4.668 4.120 -0.283 0.000 0.299 179 V C 0.294 175.952 176.094 -0.727 0.000 1.054 179 V CA -0.275 61.208 62.300 -1.362 0.000 1.077 179 V CB 0.278 31.497 31.823 -1.008 0.000 0.972 179 V HN 1.047 nan 8.190 nan 0.000 0.484 180 T N 2.667 116.867 114.554 -0.590 0.000 2.876 180 T HA 0.751 4.931 4.350 -0.283 0.000 0.289 180 T C -2.754 171.971 174.700 0.041 0.000 1.014 180 T CA -2.003 60.023 62.100 -0.123 0.000 0.986 180 T CB 1.855 70.735 68.868 0.021 0.000 1.021 180 T HN 0.652 nan 8.240 nan 0.000 0.458 181 P HA 0.491 nan 4.420 nan 0.000 0.274 181 P C -0.665 176.715 177.300 0.133 0.000 1.256 181 P CA -0.658 62.452 63.100 0.017 0.000 0.795 181 P CB 0.532 32.081 31.700 -0.252 0.000 1.038 182 V N -3.444 116.657 119.914 0.310 0.000 2.925 182 V HA 0.664 4.614 4.120 -0.283 0.000 0.311 182 V C -0.511 175.765 176.094 0.303 0.000 1.104 182 V CA -0.670 61.808 62.300 0.296 0.000 0.954 182 V CB 1.894 33.845 31.823 0.213 0.000 1.022 182 V HN 0.365 nan 8.190 nan 0.000 0.427 183 S N 3.322 119.139 115.700 0.194 0.000 2.578 183 S HA 0.830 5.130 4.470 -0.283 0.000 0.283 183 S C -0.446 174.166 174.600 0.019 0.000 1.195 183 S CA -0.594 57.618 58.200 0.020 0.000 1.050 183 S CB 0.963 64.158 63.200 -0.008 0.000 1.012 183 S HN 0.686 nan 8.310 nan 0.000 0.511 184 L N 2.667 123.880 121.223 -0.018 0.000 2.362 184 L HA 0.612 4.782 4.340 -0.283 0.000 0.271 184 L C -0.961 175.888 176.870 -0.035 0.000 1.002 184 L CA -1.013 53.811 54.840 -0.027 0.000 0.818 184 L CB 1.479 43.520 42.059 -0.031 0.000 1.298 184 L HN 0.427 nan 8.230 nan 0.000 0.420 185 L N 2.757 123.946 121.223 -0.056 0.000 2.272 185 L HA 0.746 4.916 4.340 -0.283 0.000 0.289 185 L C -0.209 176.629 176.870 -0.052 0.000 1.032 185 L CA -0.007 54.812 54.840 -0.036 0.000 0.810 185 L CB 1.292 43.327 42.059 -0.039 0.000 1.205 185 L HN 0.679 nan 8.230 nan 0.000 0.422 186 A N 4.358 127.188 122.820 0.016 0.000 2.316 186 A HA 0.546 4.697 4.320 -0.283 0.000 0.324 186 A C -0.998 176.642 177.584 0.093 0.000 1.375 186 A CA -0.513 51.544 52.037 0.033 0.000 0.882 186 A CB 0.115 19.143 19.000 0.047 0.000 1.152 186 A HN 0.690 nan 8.150 nan 0.000 0.512 187 D N 3.932 124.357 120.400 0.042 0.000 2.505 187 D HA 0.370 4.841 4.640 -0.283 0.000 0.250 187 D C -2.144 174.087 176.300 -0.116 0.000 1.164 187 D CA -1.544 52.438 54.000 -0.031 0.000 0.870 187 D CB 2.325 43.122 40.800 -0.004 0.000 1.160 187 D HN 0.130 nan 8.370 nan 0.000 0.549 188 P HA -0.108 nan 4.420 nan 0.000 0.220 188 P C 1.041 178.262 177.300 -0.131 0.000 1.144 188 P CA 0.854 63.851 63.100 -0.171 0.000 0.800 188 P CB 0.306 31.858 31.700 -0.246 0.000 0.772 189 A N -1.580 121.038 122.820 -0.337 0.000 2.070 189 A HA -0.108 4.042 4.320 -0.283 0.000 0.220 189 A C 0.779 178.117 177.584 -0.410 0.000 1.159 189 A CA 0.921 52.679 52.037 -0.464 0.000 0.656 189 A CB -1.206 17.331 19.000 -0.771 0.000 0.800 189 A HN 0.166 nan 8.150 nan 0.000 0.453 190 F N 0.170 120.199 119.950 0.132 0.000 2.415 190 F HA 0.529 4.877 4.527 -0.297 0.000 0.348 190 F C -0.061 175.982 175.800 0.404 0.000 1.119 190 F CA -0.853 57.295 58.000 0.247 0.000 1.069 190 F CB 1.310 40.414 39.000 0.174 0.000 1.124 190 F HN -0.093 nan 8.300 nan 0.000 0.472 191 I N 4.529 125.452 120.570 0.588 0.000 2.439 191 I HA 0.236 4.236 4.170 -0.283 0.000 0.283 191 I C 0.737 177.011 176.117 0.262 0.000 1.023 191 I CA -0.606 60.980 61.300 0.477 0.000 1.100 191 I CB 1.872 40.141 38.000 0.449 0.000 1.238 191 I HN 0.744 nan 8.210 nan 0.000 0.445 192 R N 4.588 125.062 120.500 -0.043 0.000 2.161 192 R HA 0.506 4.676 4.340 -0.283 0.000 0.213 192 R C 0.442 176.579 176.300 -0.270 0.000 1.055 192 R CA 0.426 56.206 56.100 -0.533 0.000 0.996 192 R CB 0.405 29.799 30.300 -1.509 0.000 0.901 192 R HN 0.518 nan 8.270 nan 0.000 0.456 193 A N -0.274 122.485 122.820 -0.101 0.000 2.604 193 A HA 0.453 4.603 4.320 -0.283 0.000 0.295 193 A C -2.236 175.384 177.584 0.061 0.000 1.067 193 A CA -0.828 51.180 52.037 -0.048 0.000 0.683 193 A CB 1.086 19.977 19.000 -0.181 0.000 1.281 193 A HN 0.301 nan 8.150 nan 0.000 0.407 194 W N 2.103 123.342 121.300 -0.102 0.000 2.781 194 W HA 0.564 5.047 4.660 -0.295 0.000 0.345 194 W C -1.005 175.450 176.519 -0.106 0.000 1.085 194 W CA -0.524 56.807 57.345 -0.022 0.000 1.198 194 W CB 1.860 31.389 29.460 0.116 0.000 1.423 194 W HN 0.620 nan 8.180 nan 0.000 0.532 195 V N 4.013 123.822 119.914 -0.174 0.000 2.673 195 V HA 0.232 4.182 4.120 -0.283 0.000 0.303 195 V C 1.180 177.373 176.094 0.165 0.000 1.046 195 V CA 2.407 64.667 62.300 -0.066 0.000 1.126 195 V CB 0.459 32.229 31.823 -0.088 0.000 0.934 195 V HN 1.002 nan 8.190 nan 0.000 0.487 196 G N 3.271 112.130 108.800 0.098 0.000 2.179 196 G HA2 -0.168 3.622 3.960 -0.283 0.000 0.260 196 G HA3 -0.168 3.622 3.960 -0.283 0.000 0.260 196 G C 0.560 175.542 174.900 0.137 0.000 0.977 196 G CA 0.327 45.503 45.100 0.127 0.000 0.641 196 G HN 1.304 nan 8.290 nan 0.000 0.533 197 G N -1.402 107.482 108.800 0.141 0.000 2.666 197 G HA2 0.537 4.327 3.960 -0.283 0.000 0.207 197 G HA3 0.537 4.327 3.960 -0.283 0.000 0.207 197 G C 0.662 175.630 174.900 0.114 0.000 1.481 197 G CA 0.723 45.899 45.100 0.126 0.000 1.071 197 G HN 1.090 nan 8.290 nan 0.000 0.572 198 V N -0.033 119.944 119.914 0.106 0.000 3.172 198 V HA 0.371 4.321 4.120 -0.283 0.000 0.343 198 V C 1.729 177.907 176.094 0.141 0.000 1.429 198 V CA 0.663 63.088 62.300 0.210 0.000 1.149 198 V CB 0.325 32.241 31.823 0.156 0.000 1.106 198 V HN 0.827 nan 8.190 nan 0.000 0.526 199 G N 1.250 110.043 108.800 -0.011 0.000 2.679 199 G HA2 -0.185 3.606 3.960 -0.283 0.000 0.212 199 G HA3 -0.185 3.606 3.960 -0.283 0.000 0.212 199 G C 0.814 175.624 174.900 -0.150 0.000 1.137 199 G CA 0.797 45.830 45.100 -0.112 0.000 0.787 199 G HN 0.821 nan 8.290 nan 0.000 0.534 200 N N -1.636 116.935 118.700 -0.216 0.000 2.313 200 N HA 0.213 4.784 4.740 -0.283 0.000 0.207 200 N C -0.672 174.548 175.510 -0.483 0.000 1.141 200 N CA -0.416 52.416 53.050 -0.364 0.000 0.830 200 N CB 0.075 38.289 38.487 -0.456 0.000 1.008 200 N HN 0.267 nan 8.380 nan 0.000 0.481 201 Y N 0.255 120.516 120.300 -0.066 0.000 2.536 201 Y HA 0.351 4.735 4.550 -0.276 0.000 0.347 201 Y C 0.090 175.960 175.900 -0.050 0.000 1.000 201 Y CA -1.283 56.782 58.100 -0.059 0.000 1.051 201 Y CB 1.628 40.062 38.460 -0.043 0.000 1.259 201 Y HN -0.190 nan 8.280 nan 0.000 0.468 202 K N 3.228 123.663 120.400 0.058 0.000 2.307 202 K HA 0.370 4.521 4.320 -0.283 0.000 0.240 202 K C -1.390 175.158 176.600 -0.087 0.000 1.214 202 K CA 0.023 56.236 56.287 -0.125 0.000 1.149 202 K CB -0.447 31.760 32.500 -0.488 0.000 1.668 202 K HN 0.521 nan 8.250 nan 0.000 0.314 203 L N 0.391 121.742 121.223 0.213 0.000 2.317 203 L HA 0.299 4.469 4.340 -0.283 0.000 0.281 203 L C 1.719 178.891 176.870 0.503 0.000 1.024 203 L CA -0.712 54.290 54.840 0.270 0.000 0.810 203 L CB 1.632 43.786 42.059 0.157 0.000 1.240 203 L HN 0.498 nan 8.230 nan 0.000 0.427 204 G N 2.157 111.241 108.800 0.474 0.000 2.556 204 G HA2 -0.289 3.501 3.960 -0.283 0.000 0.220 204 G HA3 -0.289 3.501 3.960 -0.283 0.000 0.220 204 G C 1.401 176.528 174.900 0.378 0.000 1.156 204 G CA 1.081 46.446 45.100 0.441 0.000 0.766 204 G HN 0.931 nan 8.290 nan 0.000 0.583 205 G N 0.440 109.378 108.800 0.230 0.000 2.532 205 G HA2 -0.268 3.522 3.960 -0.283 0.000 0.222 205 G HA3 -0.268 3.522 3.960 -0.283 0.000 0.222 205 G C 1.590 176.527 174.900 0.062 0.000 1.102 205 G CA 1.145 46.325 45.100 0.133 0.000 0.742 205 G HN 0.618 nan 8.290 nan 0.000 0.577 206 N N -1.218 117.490 118.700 0.013 0.000 2.457 206 N HA 0.028 4.599 4.740 -0.283 0.000 0.180 206 N C 1.296 176.472 175.510 -0.557 0.000 1.050 206 N CA 0.469 53.326 53.050 -0.323 0.000 0.906 206 N CB 0.008 38.182 38.487 -0.522 0.000 0.968 206 N HN 0.478 nan 8.380 nan 0.000 0.445 207 Y N -0.431 119.906 120.300 0.061 0.000 2.522 207 Y HA 0.306 4.711 4.550 -0.241 0.000 0.277 207 Y C 2.466 178.394 175.900 0.047 0.000 1.104 207 Y CA -0.038 58.095 58.100 0.055 0.000 1.260 207 Y CB -0.658 37.854 38.460 0.087 0.000 1.151 207 Y HN -0.073 nan 8.280 nan 0.000 0.539 208 G N 1.870 110.771 108.800 0.169 0.000 2.513 208 G HA2 -0.243 3.548 3.960 -0.283 0.000 0.219 208 G HA3 -0.243 3.548 3.960 -0.283 0.000 0.219 208 G C -0.595 174.352 174.900 0.079 0.000 1.160 208 G CA 1.124 46.289 45.100 0.109 0.000 0.767 208 G HN 0.297 nan 8.290 nan 0.000 0.571 209 P HA -0.034 nan 4.420 nan 0.000 0.222 209 P C 2.073 179.423 177.300 0.082 0.000 1.147 209 P CA 1.810 64.942 63.100 0.054 0.000 0.790 209 P CB -0.217 31.502 31.700 0.031 0.000 0.780 210 T N -4.426 110.185 114.554 0.095 0.000 3.055 210 T HA -0.018 4.162 4.350 -0.283 0.000 0.265 210 T C 1.705 176.492 174.700 0.145 0.000 1.111 210 T CA 0.397 62.617 62.100 0.200 0.000 1.118 210 T CB -1.237 67.783 68.868 0.254 0.000 0.909 210 T HN -0.129 nan 8.240 nan 0.000 0.501 211 V N 1.543 121.516 119.914 0.098 0.000 2.287 211 V HA -0.121 3.830 4.120 -0.283 0.000 0.248 211 V C 2.549 178.655 176.094 0.019 0.000 1.053 211 V CA 1.825 64.163 62.300 0.063 0.000 1.027 211 V CB -0.921 30.935 31.823 0.055 0.000 0.646 211 V HN 0.456 nan 8.190 nan 0.000 0.447 212 L N 0.054 121.280 121.223 0.004 0.000 2.042 212 L HA -0.128 4.042 4.340 -0.283 0.000 0.210 212 L C 2.328 179.120 176.870 -0.130 0.000 1.076 212 L CA 1.875 56.693 54.840 -0.038 0.000 0.749 212 L CB -0.442 41.605 42.059 -0.019 0.000 0.893 212 L HN 0.147 nan 8.230 nan 0.000 0.432 213 V N -0.449 119.343 119.914 -0.202 0.000 2.490 213 V HA -0.283 3.668 4.120 -0.283 0.000 0.250 213 V C 2.542 178.459 176.094 -0.295 0.000 1.061 213 V CA 1.720 63.741 62.300 -0.465 0.000 1.064 213 V CB -0.748 30.762 31.823 -0.521 0.000 0.670 213 V HN 0.611 nan 8.190 nan 0.000 0.461 214 Q N 0.016 119.742 119.800 -0.124 0.000 2.119 214 Q HA -0.188 3.982 4.340 -0.283 0.000 0.201 214 Q C 2.235 178.197 176.000 -0.063 0.000 0.972 214 Q CA 1.661 57.422 55.803 -0.071 0.000 0.847 214 Q CB -0.276 28.468 28.738 0.009 0.000 0.903 214 Q HN 0.584 nan 8.270 nan 0.000 0.433 215 Q N 0.023 119.790 119.800 -0.055 0.000 2.079 215 Q HA -0.166 4.004 4.340 -0.283 0.000 0.200 215 Q C 1.912 177.886 176.000 -0.045 0.000 0.974 215 Q CA 1.575 57.357 55.803 -0.035 0.000 0.840 215 Q CB -0.198 28.527 28.738 -0.022 0.000 0.898 215 Q HN 0.444 nan 8.270 nan 0.000 0.430 216 E N 0.996 121.147 120.200 -0.082 0.000 2.153 216 E HA -0.111 4.070 4.350 -0.283 0.000 0.194 216 E C 1.688 178.261 176.600 -0.045 0.000 0.988 216 E CA 1.290 57.653 56.400 -0.062 0.000 0.811 216 E CB -0.170 29.463 29.700 -0.112 0.000 0.746 216 E HN 0.293 nan 8.360 nan 0.000 0.466 217 A N 0.315 123.088 122.820 -0.079 0.000 1.872 217 A HA -0.066 4.084 4.320 -0.283 0.000 0.214 217 A C 2.319 179.890 177.584 -0.023 0.000 1.187 217 A CA 1.254 53.258 52.037 -0.055 0.000 0.614 217 A CB -0.749 18.198 19.000 -0.088 0.000 0.826 217 A HN 0.319 nan 8.150 nan 0.000 0.442 218 L N -0.459 120.751 121.223 -0.020 0.000 2.013 218 L HA -0.253 3.918 4.340 -0.283 0.000 0.212 218 L C 2.635 179.507 176.870 0.003 0.000 1.073 218 L CA 2.102 56.941 54.840 -0.003 0.000 0.753 218 L CB -0.451 41.606 42.059 -0.002 0.000 0.890 218 L HN 0.468 nan 8.230 nan 0.000 0.432 219 K N -0.109 120.292 120.400 0.001 0.000 2.103 219 K HA -0.171 3.980 4.320 -0.283 0.000 0.207 219 K C 2.141 178.748 176.600 0.012 0.000 1.048 219 K CA 1.191 57.483 56.287 0.008 0.000 0.930 219 K CB 0.058 32.563 32.500 0.009 0.000 0.716 219 K HN 0.084 nan 8.250 nan 0.000 0.444 220 R N -0.645 119.862 120.500 0.011 0.000 2.313 220 R HA 0.019 4.190 4.340 -0.283 0.000 0.199 220 R C 0.720 177.029 176.300 0.015 0.000 0.958 220 R CA 0.900 57.009 56.100 0.015 0.000 1.047 220 R CB 0.301 30.612 30.300 0.018 0.000 0.955 220 R HN 0.578 nan 8.270 nan 0.000 0.481 221 G N 0.505 109.314 108.800 0.015 0.000 2.132 221 G HA2 -0.247 3.543 3.960 -0.283 0.000 0.234 221 G HA3 -0.247 3.543 3.960 -0.283 0.000 0.234 221 G C 0.072 174.987 174.900 0.025 0.000 0.989 221 G CA 0.038 45.151 45.100 0.021 0.000 0.676 221 G HN 0.325 nan 8.290 nan 0.000 0.522 222 C N -0.406 118.904 119.300 0.015 0.000 2.435 222 C HA 0.677 4.967 4.460 -0.283 0.000 0.333 222 C C 1.521 176.523 174.990 0.020 0.000 1.202 222 C CA -0.421 58.607 59.018 0.016 0.000 1.830 222 C CB 1.754 29.492 27.740 -0.004 0.000 2.326 222 C HN 0.514 nan 8.230 nan 0.000 0.507 223 E N -0.083 120.141 120.200 0.040 0.000 2.250 223 E HA 0.020 4.200 4.350 -0.283 0.000 0.192 223 E C 0.621 177.239 176.600 0.030 0.000 0.986 223 E CA 1.005 57.432 56.400 0.045 0.000 0.849 223 E CB 0.171 29.918 29.700 0.078 0.000 0.797 223 E HN 0.570 nan 8.360 nan 0.000 0.482 224 Q N -0.614 119.196 119.800 0.016 0.000 2.605 224 Q HA 0.463 4.633 4.340 -0.283 0.000 0.296 224 Q C -0.957 174.993 176.000 -0.084 0.000 1.056 224 Q CA -0.898 54.901 55.803 -0.006 0.000 0.778 224 Q CB 2.387 31.146 28.738 0.035 0.000 1.497 224 Q HN -0.113 nan 8.270 nan 0.000 0.443 225 V N 1.814 121.631 119.914 -0.161 0.000 2.435 225 V HA 0.315 4.265 4.120 -0.283 0.000 0.290 225 V C -0.564 175.260 176.094 -0.450 0.000 1.030 225 V CA -0.764 61.296 62.300 -0.399 0.000 0.881 225 V CB 1.496 32.871 31.823 -0.746 0.000 0.983 225 V HN 0.535 nan 8.190 nan 0.000 0.445 226 L N 5.918 126.923 121.223 -0.362 0.000 2.262 226 L HA 0.539 4.709 4.340 -0.283 0.000 0.288 226 L C -0.889 175.825 176.870 -0.260 0.000 1.035 226 L CA -0.357 54.352 54.840 -0.218 0.000 0.820 226 L CB 0.523 42.517 42.059 -0.109 0.000 1.204 226 L HN 0.633 nan 8.230 nan 0.000 0.424 227 W N 6.624 127.946 121.300 0.038 0.000 2.419 227 W HA 0.469 5.059 4.660 -0.117 0.000 0.312 227 W C -0.447 176.102 176.519 0.050 0.000 1.323 227 W CA -0.325 57.056 57.345 0.060 0.000 1.293 227 W CB 0.310 29.799 29.460 0.047 0.000 1.324 227 W HN 0.339 nan 8.180 nan 0.000 0.512 228 L N 4.007 125.384 121.223 0.257 0.000 2.334 228 L HA 0.538 4.708 4.340 -0.283 0.000 0.275 228 L C -0.716 176.318 176.870 0.273 0.000 1.036 228 L CA -1.376 53.569 54.840 0.176 0.000 0.807 228 L CB 1.005 43.079 42.059 0.026 0.000 1.231 228 L HN 0.331 nan 8.230 nan 0.000 0.438 229 Y N 1.018 121.363 120.300 0.075 0.000 2.477 229 Y HA 0.680 5.109 4.550 -0.203 0.000 0.347 229 Y C 0.289 176.191 175.900 0.003 0.000 0.981 229 Y CA -0.059 58.054 58.100 0.021 0.000 1.033 229 Y CB 2.073 40.503 38.460 -0.049 0.000 1.245 229 Y HN 0.763 nan 8.280 nan 0.000 0.455 230 G N 5.025 113.316 108.800 -0.848 0.000 2.814 230 G HA2 -0.196 3.594 3.960 -0.283 0.000 0.677 230 G HA3 -0.196 3.594 3.960 -0.283 0.000 0.677 230 G C -2.410 172.377 174.900 -0.188 0.000 1.429 230 G CA -0.551 44.178 45.100 -0.618 0.000 0.868 230 G HN 0.532 nan 8.290 nan 0.000 0.553 231 P HA 0.048 nan 4.420 nan 0.000 0.220 231 P C 1.121 178.287 177.300 -0.223 0.000 1.148 231 P CA 1.715 64.728 63.100 -0.145 0.000 0.803 231 P CB -0.024 31.605 31.700 -0.120 0.000 0.782 232 D N -2.736 117.582 120.400 -0.138 0.000 2.328 232 D HA -0.077 4.394 4.640 -0.283 0.000 0.226 232 D C -0.227 176.074 176.300 0.003 0.000 1.066 232 D CA -0.344 53.596 54.000 -0.101 0.000 0.861 232 D CB -1.734 39.038 40.800 -0.045 0.000 0.912 232 D HN 0.305 nan 8.370 nan 0.000 0.521 233 H N 0.456 119.521 119.070 -0.008 0.000 2.496 233 H HA -0.183 4.203 4.556 -0.284 0.000 0.323 233 H C -0.218 175.110 175.328 0.001 0.000 1.054 233 H CA 0.214 56.272 56.048 0.016 0.000 1.095 233 H CB -1.321 28.478 29.762 0.062 0.000 1.595 233 H HN 0.524 nan 8.280 nan 0.000 0.388 234 Q N 0.698 120.575 119.800 0.129 0.000 2.259 234 Q HA 0.431 4.601 4.340 -0.283 0.000 0.249 234 Q C -0.363 175.680 176.000 0.072 0.000 0.914 234 Q CA -0.990 54.862 55.803 0.082 0.000 0.904 234 Q CB 1.562 30.345 28.738 0.076 0.000 1.213 234 Q HN 0.150 nan 8.270 nan 0.000 0.428 235 L N 2.859 124.091 121.223 0.014 0.000 2.367 235 L HA 0.135 4.306 4.340 -0.283 0.000 0.275 235 L C 1.324 178.191 176.870 -0.005 0.000 1.129 235 L CA 0.650 55.486 54.840 -0.007 0.000 0.839 235 L CB 1.013 43.030 42.059 -0.070 0.000 1.133 235 L HN 1.073 nan 8.230 nan 0.000 0.453 236 T N -1.341 113.234 114.554 0.035 0.000 3.221 236 T HA 0.369 4.550 4.350 -0.283 0.000 0.250 236 T C 0.437 175.140 174.700 0.005 0.000 0.988 236 T CA -0.189 61.913 62.100 0.002 0.000 1.163 236 T CB 0.434 69.311 68.868 0.014 0.000 1.098 236 T HN 0.454 nan 8.240 nan 0.000 0.422 237 E N -0.058 120.212 120.200 0.117 0.000 2.446 237 E HA 0.637 4.817 4.350 -0.283 0.000 0.276 237 E C -1.860 174.898 176.600 0.262 0.000 0.969 237 E CA -0.966 55.525 56.400 0.151 0.000 0.800 237 E CB 3.032 32.809 29.700 0.129 0.000 1.341 237 E HN 0.097 nan 8.360 nan 0.000 0.460 238 V N 1.670 121.712 119.914 0.213 0.000 2.409 238 V HA 0.440 4.390 4.120 -0.283 0.000 0.290 238 V C 0.768 176.999 176.094 0.228 0.000 1.017 238 V CA 0.354 62.756 62.300 0.170 0.000 0.841 238 V CB 0.463 32.343 31.823 0.094 0.000 1.003 238 V HN 1.037 nan 8.190 nan 0.000 0.426 239 G N 5.317 114.293 108.800 0.294 0.000 2.665 239 G HA2 -0.358 3.432 3.960 -0.283 0.000 0.326 239 G HA3 -0.358 3.432 3.960 -0.283 0.000 0.326 239 G C 0.824 175.943 174.900 0.366 0.000 1.231 239 G CA 1.057 46.359 45.100 0.337 0.000 0.992 239 G HN 1.493 nan 8.290 nan 0.000 0.549 240 T N -1.791 112.904 114.554 0.234 0.000 3.248 240 T HA 0.714 4.895 4.350 -0.283 0.000 0.271 240 T C 0.396 175.181 174.700 0.142 0.000 1.005 240 T CA 0.461 62.693 62.100 0.219 0.000 0.902 240 T CB -0.143 68.862 68.868 0.227 0.000 1.102 240 T HN 0.560 nan 8.240 nan 0.000 0.548 241 M N 1.349 121.026 119.600 0.128 0.000 2.591 241 M HA 0.484 4.794 4.480 -0.283 0.000 0.306 241 M C -0.453 175.900 176.300 0.089 0.000 1.190 241 M CA -0.963 54.393 55.300 0.093 0.000 0.889 241 M CB 1.789 34.437 32.600 0.080 0.000 1.728 241 M HN -0.072 nan 8.290 nan 0.000 0.458 242 N N 1.142 119.890 118.700 0.081 0.000 2.503 242 N HA 0.403 4.974 4.740 -0.283 0.000 0.267 242 N C -1.303 174.232 175.510 0.041 0.000 1.214 242 N CA -0.190 52.878 53.050 0.030 0.000 0.959 242 N CB 1.352 39.858 38.487 0.031 0.000 1.142 242 N HN 0.464 nan 8.380 nan 0.000 0.455 243 I N 1.352 121.856 120.570 -0.111 0.000 2.441 243 I HA 0.453 4.454 4.170 -0.283 0.000 0.295 243 I C -1.350 174.533 176.117 -0.390 0.000 0.994 243 I CA -0.416 60.798 61.300 -0.144 0.000 1.144 243 I CB 0.490 38.411 38.000 -0.131 0.000 1.314 243 I HN 0.258 nan 8.210 nan 0.000 0.445 244 F N 5.596 125.232 119.950 -0.524 0.000 2.563 244 F HA 0.710 5.073 4.527 -0.272 0.000 0.316 244 F C -0.552 174.835 175.800 -0.687 0.000 1.076 244 F CA -0.757 56.828 58.000 -0.692 0.000 0.921 244 F CB 2.140 40.446 39.000 -1.157 0.000 1.209 244 F HN 0.043 nan 8.300 nan 0.000 0.462 245 V N 2.622 122.328 119.914 -0.347 0.000 2.577 245 V HA 0.271 4.221 4.120 -0.283 0.000 0.303 245 V C -1.606 174.362 176.094 -0.210 0.000 1.042 245 V CA -0.949 61.116 62.300 -0.391 0.000 0.872 245 V CB 1.839 33.198 31.823 -0.772 0.000 0.998 245 V HN 0.555 nan 8.190 nan 0.000 0.423 246 Y N 7.306 127.521 120.300 -0.142 0.000 2.402 246 Y HA 0.716 5.095 4.550 -0.285 0.000 0.332 246 Y C -0.860 175.114 175.900 0.123 0.000 0.960 246 Y CA -1.470 56.634 58.100 0.007 0.000 1.228 246 Y CB 0.905 39.431 38.460 0.110 0.000 1.120 246 Y HN 0.783 nan 8.280 nan 0.000 0.491 247 W N 2.691 123.916 121.300 -0.124 0.000 2.961 247 W HA 0.667 5.162 4.660 -0.275 0.000 0.368 247 W C -1.846 174.588 176.519 -0.142 0.000 1.213 247 W CA -1.781 55.468 57.345 -0.160 0.000 1.173 247 W CB 0.295 29.739 29.460 -0.027 0.000 1.487 247 W HN 0.200 nan 8.180 nan 0.000 0.585 248 T N 2.335 116.904 114.554 0.024 0.000 2.753 248 T HA 0.209 4.389 4.350 -0.283 0.000 0.297 248 T C -0.254 174.220 174.700 -0.376 0.000 0.981 248 T CA 0.032 62.064 62.100 -0.114 0.000 0.956 248 T CB -0.125 68.682 68.868 -0.102 0.000 0.936 248 T HN 0.464 nan 8.240 nan 0.000 0.463 249 H N 2.116 120.887 119.070 -0.497 0.000 2.830 249 H HA 0.044 4.431 4.556 -0.282 0.000 0.382 249 H C 1.445 176.509 175.328 -0.439 0.000 1.423 249 H CA 0.298 55.951 56.048 -0.659 0.000 1.464 249 H CB 0.681 30.275 29.762 -0.281 0.000 1.495 249 H HN 0.691 nan 8.280 nan 0.000 0.617 250 E N -0.261 119.337 120.200 -1.003 0.000 2.204 250 E HA -0.146 4.035 4.350 -0.283 0.000 0.195 250 E C 0.799 177.170 176.600 -0.382 0.000 0.990 250 E CA 1.161 57.181 56.400 -0.634 0.000 0.821 250 E CB 0.067 29.378 29.700 -0.649 0.000 0.750 250 E HN 0.650 nan 8.360 nan 0.000 0.477 251 D N -0.582 119.626 120.400 -0.320 0.000 2.319 251 D HA 0.015 4.485 4.640 -0.283 0.000 0.230 251 D C 1.260 177.523 176.300 -0.062 0.000 1.094 251 D CA 0.663 54.592 54.000 -0.119 0.000 0.856 251 D CB 0.290 41.082 40.800 -0.013 0.000 0.915 251 D HN 0.210 nan 8.370 nan 0.000 0.517 252 G N -0.403 108.346 108.800 -0.086 0.000 2.176 252 G HA2 -0.268 3.522 3.960 -0.283 0.000 0.253 252 G HA3 -0.268 3.522 3.960 -0.283 0.000 0.253 252 G C 0.203 175.100 174.900 -0.005 0.000 0.979 252 G CA 0.263 45.334 45.100 -0.049 0.000 0.641 252 G HN 0.386 nan 8.290 nan 0.000 0.530 253 V N 1.593 121.527 119.914 0.033 0.000 2.607 253 V HA 0.617 4.567 4.120 -0.283 0.000 0.289 253 V C 0.775 176.923 176.094 0.090 0.000 1.053 253 V CA -0.597 61.750 62.300 0.079 0.000 0.996 253 V CB 1.670 33.563 31.823 0.117 0.000 0.995 253 V HN 0.452 nan 8.190 nan 0.000 0.476 254 L N 5.703 126.991 121.223 0.108 0.000 2.319 254 L HA 0.506 4.676 4.340 -0.283 0.000 0.280 254 L C 0.095 177.094 176.870 0.214 0.000 1.099 254 L CA 0.679 55.576 54.840 0.095 0.000 0.828 254 L CB 0.304 42.406 42.059 0.071 0.000 1.150 254 L HN 0.951 nan 8.230 nan 0.000 0.442 255 E N 3.925 124.272 120.200 0.245 0.000 2.449 255 E HA 0.589 4.769 4.350 -0.283 0.000 0.278 255 E C -1.828 175.019 176.600 0.411 0.000 0.992 255 E CA -1.101 55.523 56.400 0.375 0.000 0.807 255 E CB 1.505 31.418 29.700 0.355 0.000 1.350 255 E HN 0.407 nan 8.360 nan 0.000 0.462 256 L N 1.546 123.028 121.223 0.432 0.000 2.356 256 L HA 0.714 4.884 4.340 -0.283 0.000 0.277 256 L C -1.564 175.466 176.870 0.266 0.000 0.996 256 L CA -0.808 54.266 54.840 0.389 0.000 0.822 256 L CB 1.722 44.093 42.059 0.520 0.000 1.256 256 L HN 0.576 nan 8.230 nan 0.000 0.413 257 V N 4.269 124.227 119.914 0.073 0.000 2.962 257 V HA 0.849 4.800 4.120 -0.283 0.000 0.313 257 V C -0.974 174.967 176.094 -0.254 0.000 1.099 257 V CA 0.107 62.375 62.300 -0.054 0.000 0.971 257 V CB 2.510 34.286 31.823 -0.078 0.000 1.028 257 V HN 0.975 nan 8.190 nan 0.000 0.430 258 T N 5.818 120.173 114.554 -0.333 0.000 2.916 258 T HA 0.652 4.832 4.350 -0.283 0.000 0.305 258 T C -3.078 171.419 174.700 -0.338 0.000 1.119 258 T CA -1.555 60.205 62.100 -0.567 0.000 1.008 258 T CB 2.278 70.492 68.868 -1.089 0.000 1.129 258 T HN 0.565 nan 8.240 nan 0.000 0.480 259 P HA 0.283 nan 4.420 nan 0.000 0.269 259 P C -2.533 174.663 177.300 -0.174 0.000 1.209 259 P CA -0.867 62.120 63.100 -0.190 0.000 0.776 259 P CB -0.063 31.537 31.700 -0.165 0.000 0.876 260 P HA 0.115 nan 4.420 nan 0.000 0.274 260 P C -0.600 176.630 177.300 -0.117 0.000 1.246 260 P CA -0.228 62.808 63.100 -0.106 0.000 0.795 260 P CB 0.300 31.956 31.700 -0.074 0.000 1.006 261 L N 2.733 123.890 121.223 -0.110 0.000 2.415 261 L HA 0.101 4.272 4.340 -0.283 0.000 0.269 261 L C 1.035 177.834 176.870 -0.118 0.000 1.244 261 L CA 0.616 55.381 54.840 -0.124 0.000 1.113 261 L CB -1.906 40.083 42.059 -0.117 0.000 1.352 261 L HN 0.376 nan 8.230 nan 0.000 0.433 262 N N -0.114 118.508 118.700 -0.129 0.000 2.270 262 N HA 0.204 4.774 4.740 -0.283 0.000 0.198 262 N C 1.183 176.605 175.510 -0.148 0.000 1.117 262 N CA 0.524 53.502 53.050 -0.120 0.000 0.845 262 N CB 0.637 39.058 38.487 -0.110 0.000 0.980 262 N HN 0.510 nan 8.380 nan 0.000 0.486 263 G N -0.984 107.711 108.800 -0.174 0.000 2.259 263 G HA2 -0.265 3.526 3.960 -0.283 0.000 0.217 263 G HA3 -0.265 3.526 3.960 -0.283 0.000 0.217 263 G C 0.364 175.126 174.900 -0.230 0.000 1.001 263 G CA 0.163 45.150 45.100 -0.188 0.000 0.627 263 G HN 0.234 nan 8.290 nan 0.000 0.501 264 V N 1.568 121.311 119.914 -0.285 0.000 3.342 264 V HA 0.497 4.447 4.120 -0.283 0.000 0.322 264 V C 0.550 176.485 176.094 -0.265 0.000 1.370 264 V CA 0.481 62.578 62.300 -0.338 0.000 1.170 264 V CB -0.008 31.464 31.823 -0.586 0.000 1.101 264 V HN 0.418 nan 8.190 nan 0.000 0.442 265 I N 0.810 121.246 120.570 -0.224 0.000 2.533 265 I HA 0.358 4.358 4.170 -0.283 0.000 0.290 265 I C -0.836 175.175 176.117 -0.177 0.000 1.056 265 I CA -0.734 60.455 61.300 -0.185 0.000 1.057 265 I CB 2.571 40.471 38.000 -0.167 0.000 1.240 265 I HN -0.053 nan 8.210 nan 0.000 0.423 266 L N 8.255 129.393 121.223 -0.142 0.000 2.361 266 L HA 0.389 4.559 4.340 -0.283 0.000 0.278 266 L C -2.225 174.582 176.870 -0.105 0.000 1.113 266 L CA -1.550 53.217 54.840 -0.121 0.000 0.849 266 L CB 0.726 42.748 42.059 -0.061 0.000 1.155 266 L HN 0.306 nan 8.230 nan 0.000 0.452 267 P HA 0.091 nan 4.420 nan 0.000 0.264 267 P C 0.150 177.413 177.300 -0.061 0.000 1.537 267 P CA -0.098 62.945 63.100 -0.095 0.000 1.189 267 P CB 0.098 31.733 31.700 -0.108 0.000 1.687 268 G N 1.859 110.636 108.800 -0.037 0.000 2.441 268 G HA2 0.118 3.908 3.960 -0.283 0.000 0.243 268 G HA3 0.118 3.908 3.960 -0.283 0.000 0.243 268 G C 1.231 176.126 174.900 -0.008 0.000 1.281 268 G CA -0.493 44.603 45.100 -0.006 0.000 0.854 268 G HN 0.201 nan 8.290 nan 0.000 0.560 269 V N 2.472 122.386 119.914 -0.001 0.000 2.407 269 V HA -0.132 3.819 4.120 -0.283 0.000 0.245 269 V C 2.896 178.996 176.094 0.010 0.000 1.041 269 V CA 1.250 63.542 62.300 -0.013 0.000 1.040 269 V CB -0.318 31.513 31.823 0.013 0.000 0.671 269 V HN 0.537 nan 8.190 nan 0.000 0.455 270 V N 0.421 120.362 119.914 0.044 0.000 2.427 270 V HA -0.236 3.714 4.120 -0.283 0.000 0.248 270 V C 2.552 178.639 176.094 -0.012 0.000 1.051 270 V CA 2.239 64.545 62.300 0.010 0.000 1.048 270 V CB -0.858 30.947 31.823 -0.031 0.000 0.666 270 V HN 0.531 nan 8.190 nan 0.000 0.456 271 R N 0.285 120.830 120.500 0.076 0.000 2.083 271 R HA -0.283 3.887 4.340 -0.283 0.000 0.237 271 R C 2.380 178.772 176.300 0.153 0.000 1.137 271 R CA 2.333 58.571 56.100 0.231 0.000 0.951 271 R CB -0.296 30.102 30.300 0.164 0.000 0.851 271 R HN 0.471 nan 8.270 nan 0.000 0.434 272 Q N 0.314 120.131 119.800 0.028 0.000 2.167 272 Q HA -0.038 4.133 4.340 -0.283 0.000 0.202 272 Q C 1.877 177.840 176.000 -0.062 0.000 0.970 272 Q CA 2.231 58.024 55.803 -0.018 0.000 0.855 272 Q CB -0.023 28.673 28.738 -0.070 0.000 0.911 272 Q HN 0.337 nan 8.270 nan 0.000 0.438 273 S N -0.227 115.384 115.700 -0.148 0.000 2.406 273 S HA -0.011 4.289 4.470 -0.283 0.000 0.228 273 S C 1.710 176.282 174.600 -0.048 0.000 1.020 273 S CA 0.831 58.891 58.200 -0.233 0.000 0.965 273 S CB -0.143 62.872 63.200 -0.308 0.000 0.798 273 S HN 0.362 nan 8.310 nan 0.000 0.488 274 L N 0.656 121.768 121.223 -0.185 0.000 2.044 274 L HA -0.045 4.125 4.340 -0.283 0.000 0.205 274 L C 2.095 178.895 176.870 -0.117 0.000 1.075 274 L CA 0.594 55.166 54.840 -0.446 0.000 0.747 274 L CB -0.555 40.966 42.059 -0.897 0.000 0.903 274 L HN 0.270 nan 8.230 nan 0.000 0.435 275 L N -0.000 121.256 121.223 0.054 0.000 2.012 275 L HA -0.242 3.929 4.340 -0.283 0.000 0.210 275 L C 2.314 179.224 176.870 0.068 0.000 1.073 275 L CA 1.772 56.689 54.840 0.128 0.000 0.748 275 L CB -1.281 40.859 42.059 0.136 0.000 0.891 275 L HN 0.271 nan 8.230 nan 0.000 0.431 276 D N -1.171 119.279 120.400 0.083 0.000 2.097 276 D HA -0.236 4.234 4.640 -0.283 0.000 0.195 276 D C 2.310 178.632 176.300 0.037 0.000 0.989 276 D CA 1.161 55.234 54.000 0.122 0.000 0.827 276 D CB -0.124 40.860 40.800 0.307 0.000 0.966 276 D HN 0.253 nan 8.370 nan 0.000 0.456 277 M N 0.465 120.083 119.600 0.030 0.000 2.117 277 M HA -0.159 4.151 4.480 -0.283 0.000 0.262 277 M C 1.980 177.811 176.300 -0.782 0.000 1.065 277 M CA 1.717 56.866 55.300 -0.253 0.000 1.114 277 M CB 0.102 32.659 32.600 -0.071 0.000 1.361 277 M HN 0.013 nan 8.290 nan 0.000 0.408 278 A N -0.574 121.955 122.820 -0.486 0.000 1.929 278 A HA -0.152 3.999 4.320 -0.283 0.000 0.216 278 A C 1.996 179.390 177.584 -0.317 0.000 1.176 278 A CA 1.138 52.877 52.037 -0.496 0.000 0.628 278 A CB -0.636 18.413 19.000 0.082 0.000 0.816 278 A HN 0.565 nan 8.150 nan 0.000 0.444 279 Q N -0.419 119.288 119.800 -0.155 0.000 2.170 279 Q HA -0.130 4.040 4.340 -0.283 0.000 0.203 279 Q C 2.090 178.037 176.000 -0.089 0.000 0.976 279 Q CA 2.002 57.759 55.803 -0.076 0.000 0.858 279 Q CB -0.619 28.111 28.738 -0.013 0.000 0.907 279 Q HN 0.666 nan 8.270 nan 0.000 0.433 280 T N -0.106 114.361 114.554 -0.145 0.000 2.821 280 T HA -0.120 4.061 4.350 -0.283 0.000 0.267 280 T C 1.236 175.952 174.700 0.026 0.000 1.046 280 T CA 0.763 62.815 62.100 -0.079 0.000 1.139 280 T CB -0.174 68.633 68.868 -0.103 0.000 0.871 280 T HN 0.379 nan 8.240 nan 0.000 0.454 281 W N 1.083 122.336 121.300 -0.078 0.000 2.425 281 W HA 0.245 4.737 4.660 -0.281 0.000 0.277 281 W C 1.942 178.373 176.519 -0.147 0.000 1.231 281 W CA 0.449 57.722 57.345 -0.120 0.000 1.248 281 W CB -1.377 27.973 29.460 -0.183 0.000 1.117 281 W HN 0.437 nan 8.180 nan 0.000 0.568 282 G N 1.058 109.877 108.800 0.031 0.000 2.379 282 G HA2 -0.357 3.433 3.960 -0.283 0.000 0.297 282 G HA3 -0.357 3.433 3.960 -0.283 0.000 0.297 282 G C 0.824 175.706 174.900 -0.030 0.000 1.004 282 G CA 0.840 45.930 45.100 -0.017 0.000 0.921 282 G HN 0.433 nan 8.290 nan 0.000 0.511 283 E N -1.576 118.543 120.200 -0.135 0.000 2.415 283 E HA 0.363 4.543 4.350 -0.283 0.000 0.197 283 E C 0.671 177.329 176.600 0.098 0.000 1.007 283 E CA 0.670 57.047 56.400 -0.039 0.000 0.890 283 E CB 0.276 29.982 29.700 0.010 0.000 0.891 283 E HN 0.822 nan 8.360 nan 0.000 0.496 284 F N -2.247 117.827 119.950 0.207 0.000 2.773 284 F HA 0.415 4.771 4.527 -0.284 0.000 0.314 284 F C -0.805 175.113 175.800 0.197 0.000 1.160 284 F CA -1.578 56.547 58.000 0.207 0.000 0.920 284 F CB 0.801 39.969 39.000 0.279 0.000 1.323 284 F HN -0.428 nan 8.300 nan 0.000 0.457 285 R N 1.591 122.375 120.500 0.473 0.000 2.449 285 R HA 0.529 4.699 4.340 -0.283 0.000 0.296 285 R C -1.636 174.921 176.300 0.428 0.000 1.047 285 R CA -0.154 56.146 56.100 0.333 0.000 1.018 285 R CB 0.784 31.234 30.300 0.250 0.000 0.962 285 R HN 0.660 nan 8.270 nan 0.000 0.428 286 V N 6.328 126.418 119.914 0.293 0.000 2.350 286 V HA 0.373 4.324 4.120 -0.283 0.000 0.285 286 V C -0.392 175.813 176.094 0.185 0.000 1.014 286 V CA -0.542 61.935 62.300 0.295 0.000 0.831 286 V CB 1.360 33.322 31.823 0.233 0.000 1.000 286 V HN 0.591 nan 8.190 nan 0.000 0.433 287 V N 4.425 124.437 119.914 0.163 0.000 3.007 287 V HA 0.612 4.563 4.120 -0.283 0.000 0.311 287 V C -0.819 175.295 176.094 0.033 0.000 1.120 287 V CA -0.491 61.859 62.300 0.085 0.000 0.980 287 V CB 2.753 34.616 31.823 0.066 0.000 1.033 287 V HN 0.924 nan 8.190 nan 0.000 0.429 288 E N 5.088 125.288 120.200 -0.000 0.000 2.035 288 E HA 0.522 4.702 4.350 -0.283 0.000 0.271 288 E C -0.575 175.999 176.600 -0.042 0.000 0.953 288 E CA -0.372 55.999 56.400 -0.048 0.000 0.777 288 E CB 1.359 31.028 29.700 -0.052 0.000 1.104 288 E HN 0.487 nan 8.360 nan 0.000 0.408 289 R N 1.938 122.407 120.500 -0.052 0.000 2.698 289 R HA 0.280 4.450 4.340 -0.283 0.000 0.275 289 R C -0.749 175.535 176.300 -0.027 0.000 1.001 289 R CA -0.552 55.532 56.100 -0.025 0.000 0.896 289 R CB 1.921 32.219 30.300 -0.004 0.000 1.218 289 R HN 0.345 nan 8.270 nan 0.000 0.462 290 T N 3.800 118.351 114.554 -0.005 0.000 2.946 290 T HA 0.212 4.392 4.350 -0.283 0.000 0.311 290 T C 0.237 174.959 174.700 0.037 0.000 1.063 290 T CA 0.471 62.572 62.100 0.003 0.000 1.139 290 T CB 0.048 68.927 68.868 0.020 0.000 0.994 290 T HN 0.286 nan 8.240 nan 0.000 0.547 291 I N 2.854 123.433 120.570 0.015 0.000 2.498 291 I HA 0.380 4.380 4.170 -0.283 0.000 0.290 291 I C 0.472 176.614 176.117 0.042 0.000 1.032 291 I CA -0.918 60.408 61.300 0.043 0.000 1.073 291 I CB 2.239 40.191 38.000 -0.080 0.000 1.251 291 I HN 0.643 nan 8.210 nan 0.000 0.426 292 T N 2.107 116.711 114.554 0.083 0.000 2.932 292 T HA 0.383 4.563 4.350 -0.283 0.000 0.289 292 T C 1.012 175.736 174.700 0.039 0.000 1.039 292 T CA -0.898 61.237 62.100 0.059 0.000 1.024 292 T CB 1.941 70.847 68.868 0.064 0.000 1.090 292 T HN 0.351 nan 8.240 nan 0.000 0.496 293 M N 1.274 120.868 119.600 -0.011 0.000 2.106 293 M HA -0.097 4.214 4.480 -0.283 0.000 0.259 293 M C 2.191 178.479 176.300 -0.019 0.000 1.068 293 M CA 1.902 57.130 55.300 -0.120 0.000 1.100 293 M CB -1.225 31.174 32.600 -0.336 0.000 1.351 293 M HN 0.829 nan 8.290 nan 0.000 0.404 294 K N -0.367 120.061 120.400 0.047 0.000 2.063 294 K HA -0.203 3.948 4.320 -0.283 0.000 0.208 294 K C 1.927 178.574 176.600 0.077 0.000 1.048 294 K CA 1.381 57.709 56.287 0.069 0.000 0.928 294 K CB -0.661 31.874 32.500 0.058 0.000 0.713 294 K HN 0.455 nan 8.250 nan 0.000 0.442 295 Q N 0.859 120.722 119.800 0.105 0.000 2.124 295 Q HA -0.039 4.132 4.340 -0.283 0.000 0.202 295 Q C 2.267 178.416 176.000 0.247 0.000 0.977 295 Q CA 1.015 56.913 55.803 0.159 0.000 0.850 295 Q CB -0.081 28.816 28.738 0.266 0.000 0.901 295 Q HN 0.346 nan 8.270 nan 0.000 0.429 296 L N 0.403 121.762 121.223 0.228 0.000 2.027 296 L HA -0.179 3.991 4.340 -0.283 0.000 0.206 296 L C 2.128 179.083 176.870 0.142 0.000 1.074 296 L CA 1.120 56.091 54.840 0.218 0.000 0.745 296 L CB -0.188 41.902 42.059 0.053 0.000 0.898 296 L HN 0.345 nan 8.230 nan 0.000 0.433 297 L N -0.623 120.652 121.223 0.086 0.000 2.083 297 L HA -0.249 3.921 4.340 -0.283 0.000 0.209 297 L C 2.828 179.742 176.870 0.074 0.000 1.083 297 L CA 1.114 56.001 54.840 0.079 0.000 0.752 297 L CB -0.496 41.616 42.059 0.088 0.000 0.899 297 L HN 0.311 nan 8.230 nan 0.000 0.433 298 R N 0.101 120.639 120.500 0.064 0.000 2.066 298 R HA -0.155 4.016 4.340 -0.283 0.000 0.232 298 R C 2.333 178.646 176.300 0.022 0.000 1.131 298 R CA 1.415 57.532 56.100 0.028 0.000 0.955 298 R CB -0.223 30.076 30.300 -0.002 0.000 0.851 298 R HN 0.327 nan 8.270 nan 0.000 0.432 299 A N 1.133 123.982 122.820 0.048 0.000 1.940 299 A HA -0.150 4.001 4.320 -0.283 0.000 0.219 299 A C 2.211 179.845 177.584 0.083 0.000 1.176 299 A CA 1.167 53.235 52.037 0.052 0.000 0.631 299 A CB -0.517 18.604 19.000 0.202 0.000 0.814 299 A HN 0.331 nan 8.150 nan 0.000 0.446 300 L N -0.288 120.996 121.223 0.102 0.000 2.056 300 L HA -0.222 3.949 4.340 -0.283 0.000 0.207 300 L C 2.760 179.667 176.870 0.062 0.000 1.078 300 L CA 1.850 56.741 54.840 0.085 0.000 0.749 300 L CB -0.595 41.514 42.059 0.082 0.000 0.901 300 L HN 0.719 nan 8.230 nan 0.000 0.433 301 E N -0.135 120.096 120.200 0.051 0.000 2.208 301 E HA -0.215 3.965 4.350 -0.283 0.000 0.193 301 E C 1.443 178.057 176.600 0.023 0.000 0.988 301 E CA 0.994 57.416 56.400 0.038 0.000 0.828 301 E CB -0.174 29.546 29.700 0.033 0.000 0.763 301 E HN 0.527 nan 8.360 nan 0.000 0.478 302 E N 0.350 120.558 120.200 0.012 0.000 2.479 302 E HA 0.091 4.272 4.350 -0.283 0.000 0.193 302 E C 0.623 177.223 176.600 -0.000 0.000 1.049 302 E CA 0.181 56.577 56.400 -0.006 0.000 0.870 302 E CB 0.432 30.111 29.700 -0.035 0.000 0.944 302 E HN 0.469 nan 8.360 nan 0.000 0.492 303 G N 2.320 111.133 108.800 0.021 0.000 2.249 303 G HA2 -0.350 3.440 3.960 -0.283 0.000 0.273 303 G HA3 -0.350 3.440 3.960 -0.283 0.000 0.273 303 G C 0.716 175.627 174.900 0.019 0.000 1.036 303 G CA 0.460 45.577 45.100 0.028 0.000 0.824 303 G HN 0.275 nan 8.290 nan 0.000 0.504 304 R N -1.149 119.361 120.500 0.018 0.000 2.300 304 R HA 0.223 4.393 4.340 -0.283 0.000 0.199 304 R C 0.887 177.235 176.300 0.079 0.000 0.920 304 R CA 0.149 56.251 56.100 0.002 0.000 1.046 304 R CB 0.683 30.939 30.300 -0.074 0.000 0.984 304 R HN 0.353 nan 8.270 nan 0.000 0.493 305 V N 1.755 121.747 119.914 0.130 0.000 2.583 305 V HA 0.129 4.079 4.120 -0.283 0.000 0.287 305 V C 1.102 177.249 176.094 0.090 0.000 1.051 305 V CA 0.078 62.486 62.300 0.180 0.000 1.010 305 V CB 1.546 33.474 31.823 0.176 0.000 0.988 305 V HN 0.247 nan 8.190 nan 0.000 0.478 306 R N 2.296 122.838 120.500 0.070 0.000 2.144 306 R HA 0.357 4.528 4.340 -0.283 0.000 0.195 306 R C -0.185 176.206 176.300 0.150 0.000 1.077 306 R CA 0.094 56.227 56.100 0.055 0.000 1.120 306 R CB 0.634 30.881 30.300 -0.088 0.000 1.060 306 R HN 0.720 nan 8.270 nan 0.000 0.520 307 E N 0.645 120.990 120.200 0.243 0.000 2.343 307 E HA 0.414 4.594 4.350 -0.283 0.000 0.278 307 E C -1.619 175.147 176.600 0.276 0.000 0.910 307 E CA -0.622 55.955 56.400 0.294 0.000 0.757 307 E CB 3.433 33.379 29.700 0.409 0.000 1.218 307 E HN -0.197 nan 8.360 nan 0.000 0.435 308 V N 3.162 123.215 119.914 0.232 0.000 2.588 308 V HA 0.632 4.583 4.120 -0.283 0.000 0.304 308 V C -1.011 175.235 176.094 0.253 0.000 1.042 308 V CA -0.752 61.616 62.300 0.113 0.000 0.877 308 V CB 0.750 32.583 31.823 0.016 0.000 0.996 308 V HN 0.647 nan 8.190 nan 0.000 0.425 309 F N 1.741 121.759 119.950 0.113 0.000 2.685 309 F HA 0.983 5.344 4.527 -0.277 0.000 0.315 309 F C 0.103 175.990 175.800 0.146 0.000 1.126 309 F CA -0.999 57.072 58.000 0.119 0.000 0.950 309 F CB 1.552 40.615 39.000 0.105 0.000 1.360 309 F HN 0.627 nan 8.300 nan 0.000 0.469 310 G N 0.043 109.058 108.800 0.359 0.000 2.432 310 G HA2 0.594 4.385 3.960 -0.283 0.000 0.331 310 G HA3 0.594 4.385 3.960 -0.283 0.000 0.331 310 G C -1.548 173.525 174.900 0.287 0.000 1.170 310 G CA -0.647 44.601 45.100 0.247 0.000 0.943 310 G HN 1.127 nan 8.290 nan 0.000 0.483 311 S N -0.603 115.233 115.700 0.227 0.000 2.548 311 S HA 0.944 5.244 4.470 -0.283 0.000 0.286 311 S C -0.226 174.414 174.600 0.066 0.000 1.098 311 S CA -0.123 58.161 58.200 0.139 0.000 0.930 311 S CB 2.160 65.459 63.200 0.165 0.000 1.070 311 S HN 2.064 nan 8.310 nan 0.000 0.480 312 G N 0.449 109.244 108.800 -0.007 0.000 2.368 312 G HA2 0.418 4.208 3.960 -0.283 0.000 0.293 312 G HA3 0.418 4.208 3.960 -0.283 0.000 0.293 312 G C 0.110 174.982 174.900 -0.047 0.000 1.467 312 G CA -0.092 45.001 45.100 -0.012 0.000 0.804 312 G HN 0.605 nan 8.290 nan 0.000 0.535 313 T N 0.991 115.551 114.554 0.010 0.000 2.720 313 T HA -0.064 4.116 4.350 -0.283 0.000 0.268 313 T C 2.794 177.497 174.700 0.006 0.000 1.037 313 T CA 2.838 64.968 62.100 0.049 0.000 1.144 313 T CB -0.400 68.568 68.868 0.167 0.000 0.864 313 T HN 1.038 nan 8.240 nan 0.000 0.444 314 A N -0.075 122.698 122.820 -0.078 0.000 1.865 314 A HA -0.063 4.088 4.320 -0.283 0.000 0.217 314 A C 1.819 179.150 177.584 -0.421 0.000 1.191 314 A CA 1.256 53.154 52.037 -0.231 0.000 0.623 314 A CB -0.740 18.005 19.000 -0.424 0.000 0.826 314 A HN 0.597 nan 8.150 nan 0.000 0.444 315 C N 0.470 119.411 119.300 -0.599 0.000 2.647 315 C HA 0.433 4.724 4.460 -0.283 0.000 0.273 315 C C 1.474 176.227 174.990 -0.394 0.000 1.088 315 C CA -0.947 57.508 59.018 -0.938 0.000 1.529 315 C CB -0.683 26.163 27.740 -1.490 0.000 1.810 315 C HN 0.598 nan 8.230 nan 0.000 0.422 316 Q N 2.127 121.789 119.800 -0.229 0.000 2.028 316 Q HA -0.197 3.973 4.340 -0.283 0.000 0.215 316 Q C 0.588 176.528 176.000 -0.100 0.000 1.041 316 Q CA 1.693 57.418 55.803 -0.130 0.000 0.897 316 Q CB -0.351 28.338 28.738 -0.081 0.000 1.017 316 Q HN 0.675 nan 8.270 nan 0.000 0.418 317 V N -0.118 119.770 119.914 -0.042 0.000 2.482 317 V HA 0.217 4.167 4.120 -0.283 0.000 0.295 317 V C -0.804 175.369 176.094 0.132 0.000 1.026 317 V CA -0.818 61.474 62.300 -0.013 0.000 0.856 317 V CB 1.994 33.731 31.823 -0.143 0.000 1.001 317 V HN 0.352 nan 8.190 nan 0.000 0.424 318 C N 8.295 127.709 119.300 0.189 0.000 2.291 318 C HA 0.615 4.906 4.460 -0.283 0.000 0.322 318 C C -2.489 172.686 174.990 0.310 0.000 1.205 318 C CA -1.942 57.250 59.018 0.291 0.000 1.495 318 C CB 1.072 28.920 27.740 0.180 0.000 2.127 318 C HN 0.704 nan 8.230 nan 0.000 0.452 319 P HA 0.184 nan 4.420 nan 0.000 0.268 319 P C -0.915 176.525 177.300 0.233 0.000 1.204 319 P CA 0.163 63.394 63.100 0.218 0.000 0.768 319 P CB 0.558 32.317 31.700 0.097 0.000 0.842 320 V N 4.307 124.356 119.914 0.225 0.000 2.448 320 V HA 0.230 4.180 4.120 -0.283 0.000 0.295 320 V C 0.988 177.202 176.094 0.200 0.000 1.025 320 V CA -0.193 62.231 62.300 0.207 0.000 0.859 320 V CB 1.278 33.181 31.823 0.132 0.000 0.988 320 V HN 0.760 nan 8.190 nan 0.000 0.431 321 H N 3.848 122.932 119.070 0.024 0.000 2.986 321 H HA 0.404 4.790 4.556 -0.283 0.000 0.267 321 H C 0.400 175.690 175.328 -0.064 0.000 1.072 321 H CA -0.393 55.627 56.048 -0.046 0.000 1.202 321 H CB 0.773 30.543 29.762 0.014 0.000 1.535 321 H HN 0.532 nan 8.280 nan 0.000 0.522 322 R N 0.498 120.750 120.500 -0.414 0.000 2.604 322 R HA 0.577 4.747 4.340 -0.283 0.000 0.270 322 R C -1.950 174.258 176.300 -0.153 0.000 1.052 322 R CA -0.586 55.319 56.100 -0.324 0.000 0.902 322 R CB 1.996 32.004 30.300 -0.486 0.000 1.233 322 R HN 0.116 nan 8.270 nan 0.000 0.455 323 I N 4.324 124.849 120.570 -0.074 0.000 2.499 323 I HA 0.291 4.292 4.170 -0.283 0.000 0.288 323 I C -1.116 175.012 176.117 0.019 0.000 1.048 323 I CA -1.086 60.197 61.300 -0.028 0.000 1.062 323 I CB 2.137 40.121 38.000 -0.027 0.000 1.238 323 I HN 0.424 nan 8.210 nan 0.000 0.426 324 L N 8.087 129.329 121.223 0.032 0.000 2.264 324 L HA 0.391 4.561 4.340 -0.283 0.000 0.287 324 L C -1.479 175.469 176.870 0.130 0.000 1.039 324 L CA -0.092 54.785 54.840 0.061 0.000 0.829 324 L CB 0.325 42.402 42.059 0.030 0.000 1.211 324 L HN 0.490 nan 8.230 nan 0.000 0.427 325 Y N 5.158 125.448 120.300 -0.016 0.000 2.331 325 Y HA 0.338 4.718 4.550 -0.283 0.000 0.334 325 Y C 0.341 176.237 175.900 -0.007 0.000 0.960 325 Y CA -0.967 57.122 58.100 -0.018 0.000 1.130 325 Y CB 0.807 39.263 38.460 -0.005 0.000 1.164 325 Y HN 0.667 nan 8.280 nan 0.000 0.458 326 K N 6.126 126.297 120.400 -0.381 0.000 3.257 326 K HA -0.283 3.867 4.320 -0.283 0.000 0.270 326 K C -0.685 175.818 176.600 -0.162 0.000 0.984 326 K CA 1.316 57.384 56.287 -0.365 0.000 0.739 326 K CB -1.010 31.151 32.500 -0.564 0.000 1.351 326 K HN 0.999 nan 8.250 nan 0.000 0.463 327 D N -0.791 119.559 120.400 -0.083 0.000 2.737 327 D HA -0.232 4.239 4.640 -0.283 0.000 0.233 327 D C 0.061 176.348 176.300 -0.021 0.000 1.155 327 D CA 1.418 55.396 54.000 -0.037 0.000 0.667 327 D CB -0.366 40.411 40.800 -0.038 0.000 1.060 327 D HN 0.537 nan 8.370 nan 0.000 0.427 328 R N 0.616 121.114 120.500 -0.003 0.000 2.621 328 R HA 0.251 4.421 4.340 -0.283 0.000 0.284 328 R C -0.887 175.446 176.300 0.055 0.000 0.998 328 R CA -0.661 55.453 56.100 0.024 0.000 0.895 328 R CB 1.179 31.494 30.300 0.025 0.000 1.195 328 R HN -0.171 nan 8.270 nan 0.000 0.450 329 N N 4.854 123.583 118.700 0.049 0.000 2.444 329 N HA 0.243 4.813 4.740 -0.283 0.000 0.271 329 N C -0.908 174.644 175.510 0.071 0.000 1.069 329 N CA -0.018 53.063 53.050 0.053 0.000 0.965 329 N CB 1.227 39.739 38.487 0.042 0.000 1.092 329 N HN 0.427 nan 8.380 nan 0.000 0.476 330 L N 2.788 124.053 121.223 0.070 0.000 2.316 330 L HA 0.249 4.420 4.340 -0.283 0.000 0.280 330 L C -0.014 176.896 176.870 0.068 0.000 1.006 330 L CA -0.845 54.040 54.840 0.075 0.000 0.836 330 L CB 0.960 43.057 42.059 0.063 0.000 1.221 330 L HN 0.477 nan 8.230 nan 0.000 0.418 331 H N 4.725 123.804 119.070 0.015 0.000 2.620 331 H HA 0.404 4.791 4.556 -0.281 0.000 0.313 331 H C -0.617 174.733 175.328 0.036 0.000 1.075 331 H CA -0.358 55.698 56.048 0.012 0.000 1.397 331 H CB 0.793 30.572 29.762 0.030 0.000 1.446 331 H HN 0.301 nan 8.280 nan 0.000 0.493 332 I N 7.757 128.009 120.570 -0.530 0.000 2.339 332 I HA 0.193 4.193 4.170 -0.283 0.000 0.290 332 I C -1.942 173.910 176.117 -0.443 0.000 0.994 332 I CA -2.954 58.155 61.300 -0.318 0.000 1.191 332 I CB 1.156 39.078 38.000 -0.130 0.000 1.343 332 I HN 0.640 nan 8.210 nan 0.000 0.458 333 P HA -0.028 nan 4.420 nan 0.000 0.250 333 P C 1.325 178.645 177.300 0.034 0.000 1.239 333 P CA 0.707 63.797 63.100 -0.017 0.000 0.756 333 P CB -0.001 31.735 31.700 0.059 0.000 1.013 334 T N -0.370 114.198 114.554 0.024 0.000 2.624 334 T HA -0.215 3.966 4.350 -0.283 0.000 0.268 334 T C 1.666 176.410 174.700 0.072 0.000 1.041 334 T CA 1.514 63.663 62.100 0.082 0.000 1.159 334 T CB -0.477 68.456 68.868 0.109 0.000 0.863 334 T HN 0.097 nan 8.240 nan 0.000 0.434 335 M N 1.401 121.040 119.600 0.065 0.000 2.200 335 M HA -0.003 4.308 4.480 -0.283 0.000 0.265 335 M C 2.239 178.570 176.300 0.052 0.000 1.066 335 M CA 1.154 56.481 55.300 0.044 0.000 1.127 335 M CB -1.116 31.502 32.600 0.031 0.000 1.379 335 M HN 0.357 nan 8.290 nan 0.000 0.420 336 E N -0.243 120.007 120.200 0.084 0.000 2.338 336 E HA -0.113 4.067 4.350 -0.283 0.000 0.197 336 E C 0.682 177.316 176.600 0.057 0.000 1.007 336 E CA 0.704 57.150 56.400 0.076 0.000 0.849 336 E CB -0.731 29.033 29.700 0.107 0.000 0.774 336 E HN 0.505 nan 8.360 nan 0.000 0.506 337 N N 0.275 119.011 118.700 0.060 0.000 2.295 337 N HA 0.124 4.694 4.740 -0.283 0.000 0.221 337 N C 0.737 176.276 175.510 0.047 0.000 1.129 337 N CA 0.733 53.817 53.050 0.057 0.000 0.836 337 N CB 1.435 39.967 38.487 0.076 0.000 1.040 337 N HN 0.377 nan 8.380 nan 0.000 0.494 338 G N 1.150 109.967 108.800 0.027 0.000 1.672 338 G HA2 -0.140 3.650 3.960 -0.283 0.000 0.110 338 G HA3 -0.140 3.650 3.960 -0.283 0.000 0.110 338 G C -2.476 172.414 174.900 -0.017 0.000 1.946 338 G CA -0.558 44.545 45.100 0.004 0.000 1.302 338 G HN 0.186 nan 8.290 nan 0.000 0.416 339 P HA 0.310 nan 4.420 nan 0.000 0.274 339 P C 0.534 177.814 177.300 -0.035 0.000 1.470 339 P CA 0.232 63.330 63.100 -0.005 0.000 1.001 339 P CB 1.494 33.189 31.700 -0.008 0.000 1.332 340 E N 1.897 122.090 120.200 -0.012 0.000 2.055 340 E HA -0.254 3.927 4.350 -0.283 0.000 0.209 340 E C 1.500 178.028 176.600 -0.121 0.000 1.036 340 E CA 1.372 57.745 56.400 -0.044 0.000 0.849 340 E CB -0.153 29.549 29.700 0.004 0.000 0.767 340 E HN 0.267 nan 8.360 nan 0.000 0.461 341 L N 0.956 122.085 121.223 -0.157 0.000 2.012 341 L HA -0.181 3.989 4.340 -0.283 0.000 0.210 341 L C 2.247 178.915 176.870 -0.337 0.000 1.073 341 L CA 1.613 56.240 54.840 -0.355 0.000 0.748 341 L CB -0.464 41.231 42.059 -0.607 0.000 0.891 341 L HN 0.291 nan 8.230 nan 0.000 0.431 342 I N -1.079 119.334 120.570 -0.261 0.000 2.163 342 I HA -0.366 3.635 4.170 -0.283 0.000 0.243 342 I C 2.411 178.451 176.117 -0.130 0.000 1.085 342 I CA 1.567 62.705 61.300 -0.272 0.000 1.347 342 I CB -0.341 37.496 38.000 -0.272 0.000 1.044 342 I HN 0.274 nan 8.210 nan 0.000 0.408 343 L N 0.217 121.371 121.223 -0.116 0.000 2.079 343 L HA -0.238 3.932 4.340 -0.283 0.000 0.210 343 L C 2.737 179.571 176.870 -0.060 0.000 1.081 343 L CA 1.380 56.173 54.840 -0.078 0.000 0.752 343 L CB -0.574 41.438 42.059 -0.080 0.000 0.896 343 L HN 0.275 nan 8.230 nan 0.000 0.433 344 R N 0.162 120.594 120.500 -0.113 0.000 2.066 344 R HA -0.167 4.004 4.340 -0.283 0.000 0.232 344 R C 2.276 178.613 176.300 0.062 0.000 1.131 344 R CA 1.566 57.597 56.100 -0.116 0.000 0.955 344 R CB -0.608 29.509 30.300 -0.306 0.000 0.851 344 R HN 0.141 nan 8.270 nan 0.000 0.432 345 F N 1.116 121.112 119.950 0.076 0.000 2.095 345 F HA -0.290 4.069 4.527 -0.279 0.000 0.298 345 F C 2.851 178.661 175.800 0.017 0.000 1.104 345 F CA 1.616 59.663 58.000 0.078 0.000 1.232 345 F CB -0.280 38.667 39.000 -0.089 0.000 0.987 345 F HN 0.314 nan 8.300 nan 0.000 0.475 346 Q N 1.132 121.034 119.800 0.171 0.000 2.030 346 Q HA -0.295 3.876 4.340 -0.283 0.000 0.204 346 Q C 2.211 178.262 176.000 0.084 0.000 0.986 346 Q CA 2.085 57.944 55.803 0.093 0.000 0.843 346 Q CB -0.258 28.513 28.738 0.056 0.000 0.904 346 Q HN 0.308 nan 8.270 nan 0.000 0.420 347 K N -0.034 120.406 120.400 0.067 0.000 2.032 347 K HA -0.200 3.950 4.320 -0.283 0.000 0.209 347 K C 1.968 178.616 176.600 0.079 0.000 1.048 347 K CA 1.826 58.144 56.287 0.051 0.000 0.927 347 K CB 0.003 32.514 32.500 0.017 0.000 0.712 347 K HN 0.337 nan 8.250 nan 0.000 0.441 348 E N 0.402 120.680 120.200 0.130 0.000 2.106 348 E HA -0.174 4.006 4.350 -0.283 0.000 0.192 348 E C 2.130 178.806 176.600 0.127 0.000 0.984 348 E CA 0.977 57.473 56.400 0.160 0.000 0.806 348 E CB -0.026 29.846 29.700 0.286 0.000 0.750 348 E HN 0.326 nan 8.360 nan 0.000 0.458 349 L N 0.965 122.258 121.223 0.117 0.000 2.093 349 L HA -0.190 3.981 4.340 -0.283 0.000 0.208 349 L C 2.642 179.494 176.870 -0.031 0.000 1.085 349 L CA 1.161 56.018 54.840 0.028 0.000 0.755 349 L CB -0.278 41.749 42.059 -0.053 0.000 0.904 349 L HN 0.053 nan 8.230 nan 0.000 0.435 350 K N 0.508 120.930 120.400 0.037 0.000 2.057 350 K HA -0.206 3.944 4.320 -0.283 0.000 0.207 350 K C 1.854 178.549 176.600 0.158 0.000 1.049 350 K CA 1.573 57.938 56.287 0.129 0.000 0.931 350 K CB 0.011 32.573 32.500 0.102 0.000 0.714 350 K HN 0.338 nan 8.250 nan 0.000 0.440 351 E N 0.335 120.591 120.200 0.093 0.000 2.106 351 E HA -0.157 4.023 4.350 -0.283 0.000 0.192 351 E C 2.126 178.777 176.600 0.084 0.000 0.984 351 E CA 1.228 57.682 56.400 0.090 0.000 0.806 351 E CB -0.076 29.665 29.700 0.069 0.000 0.750 351 E HN 0.418 nan 8.360 nan 0.000 0.458 352 I N 1.201 121.804 120.570 0.055 0.000 2.277 352 I HA -0.250 3.750 4.170 -0.283 0.000 0.243 352 I C 2.497 178.634 176.117 0.034 0.000 1.094 352 I CA 1.091 62.424 61.300 0.055 0.000 1.393 352 I CB -0.192 37.823 38.000 0.024 0.000 1.078 352 I HN 0.063 nan 8.210 nan 0.000 0.417 353 Q N -0.079 119.642 119.800 -0.132 0.000 2.079 353 Q HA -0.180 3.990 4.340 -0.283 0.000 0.200 353 Q C 1.322 177.039 176.000 -0.471 0.000 0.974 353 Q CA 1.527 57.037 55.803 -0.488 0.000 0.840 353 Q CB -0.119 27.815 28.738 -1.340 0.000 0.898 353 Q HN 0.536 nan 8.270 nan 0.000 0.430 354 Y N -0.367 119.842 120.300 -0.152 0.000 2.470 354 Y HA 0.194 4.574 4.550 -0.283 0.000 0.302 354 Y C 1.418 177.340 175.900 0.037 0.000 1.194 354 Y CA 0.363 58.455 58.100 -0.014 0.000 1.271 354 Y CB 0.290 38.747 38.460 -0.004 0.000 1.092 354 Y HN 0.246 nan 8.280 nan 0.000 0.513 355 G N -0.042 108.832 108.800 0.125 0.000 2.189 355 G HA2 -0.348 3.442 3.960 -0.283 0.000 0.267 355 G HA3 -0.348 3.442 3.960 -0.283 0.000 0.267 355 G C 1.094 176.058 174.900 0.107 0.000 0.975 355 G CA 0.684 45.855 45.100 0.117 0.000 0.644 355 G HN 0.357 nan 8.290 nan 0.000 0.537 356 I N 0.110 120.748 120.570 0.113 0.000 2.335 356 I HA -0.020 3.980 4.170 -0.283 0.000 0.251 356 I C 1.628 177.787 176.117 0.070 0.000 1.129 356 I CA 1.572 62.922 61.300 0.083 0.000 1.402 356 I CB -0.545 37.500 38.000 0.075 0.000 1.069 356 I HN 0.429 nan 8.210 nan 0.000 0.424 357 R N 0.683 121.231 120.500 0.080 0.000 2.621 357 R HA 0.586 4.757 4.340 -0.283 0.000 0.292 357 R C -0.765 175.593 176.300 0.097 0.000 0.969 357 R CA -0.494 55.653 56.100 0.077 0.000 0.887 357 R CB 1.997 32.344 30.300 0.079 0.000 1.180 357 R HN 0.043 nan 8.270 nan 0.000 0.450 358 A N 3.753 126.620 122.820 0.078 0.000 2.450 358 A HA 0.271 4.422 4.320 -0.283 0.000 0.255 358 A C -0.806 176.841 177.584 0.106 0.000 1.096 358 A CA 0.154 52.239 52.037 0.081 0.000 0.778 358 A CB 0.306 19.329 19.000 0.039 0.000 1.031 358 A HN 0.794 nan 8.150 nan 0.000 0.494 359 H N 1.212 120.292 119.070 0.017 0.000 3.085 359 H HA 0.144 4.531 4.556 -0.282 0.000 0.356 359 H C 0.582 175.932 175.328 0.037 0.000 1.178 359 H CA 0.162 56.193 56.048 -0.029 0.000 1.214 359 H CB 1.643 31.364 29.762 -0.069 0.000 1.881 359 H HN 0.892 nan 8.280 nan 0.000 0.538 360 E N 1.883 121.991 120.200 -0.154 0.000 2.338 360 E HA -0.112 4.068 4.350 -0.283 0.000 0.197 360 E C 0.584 177.460 176.600 0.460 0.000 1.007 360 E CA 0.517 56.973 56.400 0.094 0.000 0.849 360 E CB 0.084 29.736 29.700 -0.080 0.000 0.774 360 E HN 0.434 nan 8.360 nan 0.000 0.506 361 W N 1.027 122.641 121.300 0.524 0.000 2.519 361 W HA 0.112 4.606 4.660 -0.277 0.000 0.266 361 W C 0.605 177.290 176.519 0.277 0.000 1.253 361 W CA 0.013 57.548 57.345 0.317 0.000 1.274 361 W CB -0.282 29.184 29.460 0.009 0.000 1.114 361 W HN 0.101 nan 8.180 nan 0.000 0.596 362 M N 0.012 119.924 119.600 0.520 0.000 2.211 362 M HA 0.137 4.448 4.480 -0.283 0.000 0.356 362 M C -0.774 175.766 176.300 0.400 0.000 1.216 362 M CA -1.176 54.352 55.300 0.380 0.000 1.134 362 M CB -0.212 32.565 32.600 0.296 0.000 1.564 362 M HN -0.190 nan 8.290 nan 0.000 0.463 363 F N 6.110 126.121 119.950 0.101 0.000 2.375 363 F HA 0.566 4.925 4.527 -0.281 0.000 0.361 363 F C -2.298 173.531 175.800 0.049 0.000 1.117 363 F CA -2.518 55.509 58.000 0.045 0.000 1.037 363 F CB 1.236 40.083 39.000 -0.255 0.000 1.192 363 F HN 0.347 nan 8.300 nan 0.000 0.452 364 P HA 0.121 nan 4.420 nan 0.000 0.271 364 P C -0.556 176.490 177.300 -0.423 0.000 1.216 364 P CA -0.022 62.907 63.100 -0.284 0.000 0.771 364 P CB 1.476 33.048 31.700 -0.213 0.000 0.864 365 V N 0.000 119.812 119.914 -0.170 0.000 2.409 365 V HA 0.000 3.950 4.120 -0.283 0.000 0.244 365 V CA 0.000 62.237 62.300 -0.106 0.000 1.235 365 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556