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_A 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 0.000 177.666 177.584 0.137 0.000 1.274 1 A CA 0.000 52.096 52.037 0.099 0.000 0.836 1 A CB 0.000 19.041 19.000 0.068 0.000 0.831 2 S N 1.254 117.050 115.700 0.160 0.000 4.157 2 S HA -0.329 4.106 4.470 -0.058 0.000 0.538 2 S C 1.882 176.678 174.600 0.327 0.000 1.644 2 S CA 3.233 61.547 58.200 0.190 0.000 4.016 2 S CB -1.631 61.640 63.200 0.118 0.000 1.288 2 S HN 2.121 nan 8.310 nan 0.000 0.454 3 S N 1.008 116.871 115.700 0.272 0.000 2.571 3 S HA 0.280 4.715 4.470 -0.058 0.000 0.245 3 S C 0.538 175.376 174.600 0.396 0.000 0.976 3 S CA 1.062 59.459 58.200 0.330 0.000 0.954 3 S CB -0.306 63.002 63.200 0.181 0.000 0.756 3 S HN 0.843 nan 8.310 nan 0.000 0.535 4 S N -0.029 115.872 115.700 0.335 0.000 2.570 4 S HA 0.468 4.903 4.470 -0.058 0.000 0.286 4 S C -0.798 173.754 174.600 -0.081 0.000 1.143 4 S CA -1.075 57.124 58.200 -0.001 0.000 0.921 4 S CB 0.264 63.365 63.200 -0.166 0.000 1.108 4 S HN 0.253 nan 8.310 nan 0.000 0.456 5 F N 2.462 122.317 119.950 -0.158 0.000 2.403 5 F HA 0.802 5.293 4.527 -0.059 0.000 0.320 5 F C 0.100 175.851 175.800 -0.082 0.000 1.176 5 F CA -0.472 57.477 58.000 -0.085 0.000 1.206 5 F CB 0.351 39.241 39.000 -0.183 0.000 1.235 5 F HN 0.412 nan 8.300 nan 0.000 0.565 6 K N 0.609 121.128 120.400 0.199 0.000 2.422 6 K HA 0.628 4.913 4.320 -0.058 0.000 0.251 6 K C 0.327 177.013 176.600 0.143 0.000 0.933 6 K CA -0.631 55.720 56.287 0.107 0.000 0.798 6 K CB 2.111 34.645 32.500 0.056 0.000 1.238 6 K HN 0.705 nan 8.250 nan 0.000 0.428 7 A N 1.802 124.688 122.820 0.109 0.000 2.024 7 A HA -0.188 4.097 4.320 -0.058 0.000 0.220 7 A C 2.027 179.648 177.584 0.061 0.000 1.164 7 A CA 2.225 54.313 52.037 0.085 0.000 0.643 7 A CB -0.675 18.366 19.000 0.068 0.000 0.806 7 A HN 0.817 nan 8.150 nan 0.000 0.451 8 A N 0.721 123.575 122.820 0.057 0.000 1.972 8 A HA -0.107 4.178 4.320 -0.058 0.000 0.219 8 A C 1.093 178.704 177.584 0.045 0.000 1.169 8 A CA 1.655 53.719 52.037 0.045 0.000 0.635 8 A CB -0.492 18.533 19.000 0.041 0.000 0.810 8 A HN 0.631 nan 8.150 nan 0.000 0.446 9 D N -1.175 119.259 120.400 0.057 0.000 2.755 9 D HA 0.382 4.988 4.640 -0.058 0.000 0.257 9 D C -0.235 176.093 176.300 0.046 0.000 1.291 9 D CA -0.505 53.527 54.000 0.052 0.000 0.836 9 D CB -0.282 40.556 40.800 0.063 0.000 1.059 9 D HN 0.188 nan 8.370 nan 0.000 0.486 10 L N 1.821 123.066 121.223 0.036 0.000 2.367 10 L HA 0.235 4.540 4.340 -0.058 0.000 0.275 10 L C 0.063 176.939 176.870 0.010 0.000 1.129 10 L CA 0.087 54.937 54.840 0.017 0.000 0.839 10 L CB 0.790 42.856 42.059 0.011 0.000 1.133 10 L HN 0.252 nan 8.230 nan 0.000 0.453 11 Q N 4.828 124.630 119.800 0.002 0.000 2.282 11 Q HA 0.619 4.924 4.340 -0.058 0.000 0.260 11 Q C -1.516 174.485 176.000 0.001 0.000 0.964 11 Q CA -0.742 55.064 55.803 0.005 0.000 0.880 11 Q CB 1.835 30.578 28.738 0.008 0.000 1.286 11 Q HN 0.632 nan 8.270 nan 0.000 0.445 12 L N 2.352 123.577 121.223 0.004 0.000 2.322 12 L HA 0.462 4.768 4.340 -0.058 0.000 0.281 12 L C -0.351 176.531 176.870 0.020 0.000 1.014 12 L CA -0.532 54.311 54.840 0.005 0.000 0.815 12 L CB 1.810 43.865 42.059 -0.007 0.000 1.247 12 L HN 0.860 nan 8.230 nan 0.000 0.421 13 E N 4.292 124.518 120.200 0.042 0.000 2.914 13 E HA 0.256 4.572 4.350 -0.058 0.000 0.246 13 E C -0.820 175.854 176.600 0.123 0.000 1.146 13 E CA -0.699 55.737 56.400 0.060 0.000 0.803 13 E CB 1.452 31.179 29.700 0.045 0.000 1.409 13 E HN 0.448 nan 8.360 nan 0.000 0.392 14 M N 1.233 120.904 119.600 0.117 0.000 2.250 14 M HA 0.010 4.456 4.480 -0.058 0.000 0.337 14 M C 0.902 177.341 176.300 0.231 0.000 1.161 14 M CA 0.624 56.059 55.300 0.226 0.000 1.088 14 M CB -0.096 32.581 32.600 0.128 0.000 1.639 14 M HN 0.243 nan 8.290 nan 0.000 0.447 15 T N 2.318 117.064 114.554 0.319 0.000 2.900 15 T HA 0.097 4.412 4.350 -0.058 0.000 0.307 15 T C 0.115 174.849 174.700 0.056 0.000 1.065 15 T CA 0.136 62.243 62.100 0.012 0.000 1.105 15 T CB 0.322 69.032 68.868 -0.263 0.000 0.979 15 T HN 0.607 nan 8.240 nan 0.000 0.544 16 Q N 2.421 122.237 119.800 0.027 0.000 2.943 16 Q HA 0.340 4.646 4.340 -0.058 0.000 0.327 16 Q C -1.074 174.949 176.000 0.038 0.000 0.937 16 Q CA -0.400 55.426 55.803 0.039 0.000 0.914 16 Q CB 0.589 29.349 28.738 0.035 0.000 1.339 16 Q HN 0.472 nan 8.270 nan 0.000 0.417 17 K N 0.528 120.955 120.400 0.045 0.000 2.126 17 K HA 0.106 4.391 4.320 -0.058 0.000 0.256 17 K C -3.144 173.519 176.600 0.105 0.000 1.822 17 K CA -0.470 55.861 56.287 0.075 0.000 0.766 17 K CB -0.217 32.333 32.500 0.085 0.000 1.394 17 K HN 0.135 nan 8.250 nan 0.000 0.363 18 P HA 0.101 nan 4.420 nan 0.000 0.268 18 P C -0.533 176.933 177.300 0.278 0.000 1.208 18 P CA 0.087 63.265 63.100 0.131 0.000 0.777 18 P CB 0.354 32.116 31.700 0.104 0.000 0.875 19 H N -0.065 119.118 119.070 0.188 0.000 2.525 19 H HA 0.279 4.800 4.556 -0.058 0.000 0.340 19 H C 0.223 175.613 175.328 0.103 0.000 1.168 19 H CA -1.078 55.085 56.048 0.191 0.000 1.247 19 H CB 1.322 31.273 29.762 0.315 0.000 1.568 19 H HN 0.278 nan 8.280 nan 0.000 0.536 20 K N 2.576 123.075 120.400 0.166 0.000 2.349 20 K HA 0.060 4.345 4.320 -0.058 0.000 0.289 20 K C -0.570 175.998 176.600 -0.052 0.000 1.064 20 K CA -0.342 55.953 56.287 0.013 0.000 0.947 20 K CB 0.298 32.801 32.500 0.005 0.000 1.007 20 K HN 0.433 nan 8.250 nan 0.000 0.478 21 K N 4.859 125.075 120.400 -0.307 0.000 2.326 21 K HA 0.146 4.431 4.320 -0.058 0.000 0.275 21 K C -2.100 174.392 176.600 -0.181 0.000 1.018 21 K CA -1.532 54.452 56.287 -0.505 0.000 0.962 21 K CB 0.185 32.208 32.500 -0.794 0.000 0.953 21 K HN 0.464 nan 8.250 nan 0.000 0.475 22 P HA 0.015 nan 4.420 nan 0.000 0.271 22 P C -0.292 176.981 177.300 -0.046 0.000 1.244 22 P CA -0.373 62.715 63.100 -0.019 0.000 0.793 22 P CB 0.452 32.169 31.700 0.029 0.000 0.984 23 G N -0.132 108.652 108.800 -0.027 0.000 2.420 23 G HA2 0.421 4.347 3.960 -0.058 0.000 0.331 23 G HA3 0.421 4.347 3.960 -0.058 0.000 0.331 23 G C -2.050 172.843 174.900 -0.011 0.000 1.168 23 G CA -1.371 43.713 45.100 -0.027 0.000 0.936 23 G HN 0.230 nan 8.290 nan 0.000 0.479 24 P HA -0.111 nan 4.420 nan 0.000 0.217 24 P C 1.876 179.179 177.300 0.006 0.000 1.151 24 P CA 1.613 64.716 63.100 0.005 0.000 0.849 24 P CB 0.276 31.978 31.700 0.003 0.000 0.787 25 G N -0.995 107.805 108.800 -0.000 0.000 3.061 25 G HA2 -0.063 3.863 3.960 -0.058 0.000 0.208 25 G HA3 -0.063 3.863 3.960 -0.058 0.000 0.208 25 G C 0.299 175.200 174.900 0.001 0.000 1.175 25 G CA 0.074 45.174 45.100 0.000 0.000 0.812 25 G HN 0.305 nan 8.290 nan 0.000 0.523 26 E N -0.393 119.809 120.200 0.003 0.000 2.232 26 E HA 0.280 4.595 4.350 -0.058 0.000 0.264 26 E C -1.374 175.230 176.600 0.007 0.000 0.973 26 E CA -1.862 54.540 56.400 0.003 0.000 0.849 26 E CB 1.377 31.077 29.700 0.001 0.000 1.198 26 E HN -0.122 nan 8.360 nan 0.000 0.407 27 P HA -0.137 nan 4.420 nan 0.000 0.207 27 P C -0.275 177.032 177.300 0.011 0.000 0.926 27 P CA 0.811 63.914 63.100 0.006 0.000 0.982 27 P CB 0.230 31.931 31.700 0.001 0.000 0.686 28 L N -3.448 117.778 121.223 0.004 0.000 2.470 28 L HA -0.074 4.231 4.340 -0.058 0.000 0.701 28 L C -0.951 175.920 176.870 0.002 0.000 1.311 28 L CA -0.720 54.120 54.840 -0.001 0.000 1.338 28 L CB -1.506 40.565 42.059 0.019 0.000 2.132 28 L HN -0.163 nan 8.230 nan 0.000 0.911 29 V N 2.915 122.821 119.914 -0.013 0.000 2.479 29 V HA -0.000 4.085 4.120 -0.058 0.000 0.281 29 V C 1.312 177.408 176.094 0.003 0.000 1.031 29 V CA 0.580 62.885 62.300 0.009 0.000 1.038 29 V CB 0.953 32.776 31.823 -0.000 0.000 0.981 29 V HN 0.514 nan 8.190 nan 0.000 0.478 30 F N 5.253 125.143 119.950 -0.099 0.000 2.573 30 F HA -0.308 4.184 4.527 -0.059 0.000 0.294 30 F C 1.865 177.537 175.800 -0.214 0.000 1.256 30 F CA 2.423 60.337 58.000 -0.144 0.000 1.384 30 F CB -0.831 38.092 39.000 -0.129 0.000 0.838 30 F HN 0.539 nan 8.300 nan 0.000 0.584 31 G N -0.028 108.423 108.800 -0.583 0.000 3.943 31 G HA2 0.228 4.153 3.960 -0.058 0.000 0.275 31 G HA3 0.228 4.153 3.960 -0.058 0.000 0.275 31 G C 0.748 175.415 174.900 -0.389 0.000 1.234 31 G CA -0.275 44.426 45.100 -0.665 0.000 1.522 31 G HN 0.288 nan 8.290 nan 0.000 0.636 32 K N -0.291 119.857 120.400 -0.420 0.000 2.399 32 K HA 0.107 4.392 4.320 -0.058 0.000 0.196 32 K C 0.365 176.745 176.600 -0.368 0.000 1.117 32 K CA 0.494 56.639 56.287 -0.237 0.000 0.965 32 K CB 0.878 33.323 32.500 -0.092 0.000 0.983 32 K HN 0.197 nan 8.250 nan 0.000 0.531 33 T N 2.115 116.321 114.554 -0.579 0.000 2.770 33 T HA 0.511 4.827 4.350 -0.058 0.000 0.283 33 T C -0.606 173.625 174.700 -0.782 0.000 0.988 33 T CA -0.383 61.456 62.100 -0.436 0.000 0.957 33 T CB 0.407 69.176 68.868 -0.164 0.000 0.930 33 T HN -0.199 nan 8.240 nan 0.000 0.443 34 F N 1.528 121.250 119.950 -0.379 0.000 2.507 34 F HA 0.526 5.018 4.527 -0.058 0.000 0.327 34 F C 1.489 176.691 175.800 -0.997 0.000 1.068 34 F CA -1.088 56.510 58.000 -0.670 0.000 0.965 34 F CB 1.113 39.507 39.000 -1.009 0.000 1.192 34 F HN 0.536 nan 8.300 nan 0.000 0.476 35 T N -2.767 111.171 114.554 -1.026 0.000 2.715 35 T HA 0.082 4.397 4.350 -0.058 0.000 0.320 35 T C 0.639 174.729 174.700 -1.016 0.000 1.046 35 T CA -0.341 60.675 62.100 -1.806 0.000 0.983 35 T CB 0.486 68.489 68.868 -1.442 0.000 1.183 35 T HN 0.520 nan 8.240 nan 0.000 0.522 36 D N -0.127 119.862 120.400 -0.685 0.000 2.213 36 D HA 0.079 4.684 4.640 -0.058 0.000 0.205 36 D C 0.367 176.398 176.300 -0.448 0.000 0.961 36 D CA 1.138 54.895 54.000 -0.406 0.000 0.853 36 D CB -0.036 40.703 40.800 -0.101 0.000 0.967 36 D HN 0.619 nan 8.370 nan 0.000 0.496 37 H N -1.080 117.937 119.070 -0.089 0.000 2.797 37 H HA 0.578 5.099 4.556 -0.058 0.000 0.362 37 H C 0.128 175.488 175.328 0.054 0.000 1.183 37 H CA -0.862 55.187 56.048 0.003 0.000 1.197 37 H CB 1.718 31.475 29.762 -0.008 0.000 1.835 37 H HN -0.177 nan 8.280 nan 0.000 0.567 38 M N 0.577 120.277 119.600 0.166 0.000 2.575 38 M HA 0.519 4.964 4.480 -0.058 0.000 0.284 38 M C -1.857 174.473 176.300 0.050 0.000 1.253 38 M CA -1.263 54.100 55.300 0.105 0.000 0.861 38 M CB 2.532 35.156 32.600 0.041 0.000 1.733 38 M HN 0.413 nan 8.290 nan 0.000 0.462 39 L N 2.444 123.686 121.223 0.031 0.000 2.325 39 L HA 0.838 5.143 4.340 -0.058 0.000 0.279 39 L C -1.275 175.588 176.870 -0.012 0.000 1.054 39 L CA -0.132 54.696 54.840 -0.021 0.000 0.804 39 L CB 1.839 43.859 42.059 -0.066 0.000 1.200 39 L HN 0.964 nan 8.230 nan 0.000 0.436 40 M N 4.893 124.458 119.600 -0.059 0.000 2.277 40 M HA 0.690 5.135 4.480 -0.058 0.000 0.282 40 M C -2.036 174.208 176.300 -0.093 0.000 1.074 40 M CA -0.256 55.023 55.300 -0.035 0.000 0.954 40 M CB 1.945 34.525 32.600 -0.033 0.000 1.672 40 M HN 0.263 nan 8.290 nan 0.000 0.471 41 V N 3.312 123.185 119.914 -0.070 0.000 2.668 41 V HA 0.575 4.660 4.120 -0.058 0.000 0.304 41 V C -0.853 175.400 176.094 0.266 0.000 1.071 41 V CA -0.799 61.469 62.300 -0.054 0.000 0.894 41 V CB 1.889 33.382 31.823 -0.550 0.000 1.008 41 V HN 0.872 nan 8.190 nan 0.000 0.425 42 E N 2.311 122.691 120.200 0.299 0.000 2.232 42 E HA 0.646 4.961 4.350 -0.058 0.000 0.264 42 E C -1.492 175.290 176.600 0.304 0.000 0.973 42 E CA -0.667 55.899 56.400 0.277 0.000 0.849 42 E CB 2.843 32.622 29.700 0.131 0.000 1.198 42 E HN 0.658 nan 8.360 nan 0.000 0.407 43 W N 1.731 122.930 121.300 -0.169 0.000 3.083 43 W HA 0.342 4.967 4.660 -0.057 0.000 0.333 43 W C -1.431 174.926 176.519 -0.270 0.000 1.217 43 W CA -0.231 56.846 57.345 -0.448 0.000 1.170 43 W CB 1.406 30.189 29.460 -1.128 0.000 1.437 43 W HN 0.733 nan 8.180 nan 0.000 0.557 44 N N 0.400 118.419 118.700 -1.135 0.000 3.344 44 N HA 0.219 4.924 4.740 -0.058 0.000 0.296 44 N C 0.385 174.901 175.510 -1.657 0.000 1.571 44 N CA 0.030 52.461 53.050 -1.033 0.000 0.844 44 N CB 0.389 38.584 38.487 -0.488 0.000 1.718 44 N HN 0.413 nan 8.380 nan 0.000 0.589 45 D N -0.364 119.505 120.400 -0.885 0.000 2.190 45 D HA -0.248 4.357 4.640 -0.058 0.000 0.200 45 D C 1.026 177.003 176.300 -0.538 0.000 0.992 45 D CA 1.586 55.215 54.000 -0.619 0.000 0.854 45 D CB 0.033 40.657 40.800 -0.294 0.000 0.936 45 D HN 0.444 nan 8.370 nan 0.000 0.462 46 K N 0.673 120.771 120.400 -0.505 0.000 1.984 46 K HA 0.226 4.512 4.320 -0.058 0.000 0.219 46 K C 1.202 177.582 176.600 -0.367 0.000 1.033 46 K CA 1.699 57.791 56.287 -0.325 0.000 0.983 46 K CB -0.559 31.797 32.500 -0.240 0.000 0.762 46 K HN 0.351 nan 8.250 nan 0.000 0.445 47 G N -2.732 105.802 108.800 -0.442 0.000 2.578 47 G HA2 0.292 4.218 3.960 -0.058 0.000 0.302 47 G HA3 0.292 4.218 3.960 -0.058 0.000 0.302 47 G C -1.479 173.286 174.900 -0.225 0.000 1.243 47 G CA -0.862 44.066 45.100 -0.286 0.000 0.843 47 G HN 0.250 nan 8.290 nan 0.000 0.486 48 W N 0.560 122.022 121.300 0.270 0.000 2.202 48 W HA 0.529 5.154 4.660 -0.058 0.000 0.332 48 W C 0.966 177.591 176.519 0.177 0.000 1.263 48 W CA 0.719 58.271 57.345 0.344 0.000 1.223 48 W CB 1.083 30.855 29.460 0.521 0.000 1.128 48 W HN 0.719 nan 8.180 nan 0.000 0.573 49 G N 0.644 109.704 108.800 0.434 0.000 2.532 49 G HA2 0.445 4.371 3.960 -0.058 0.000 0.291 49 G HA3 0.445 4.371 3.960 -0.058 0.000 0.291 49 G C -0.979 174.060 174.900 0.233 0.000 1.349 49 G CA -0.934 44.307 45.100 0.236 0.000 1.038 49 G HN 0.533 nan 8.290 nan 0.000 0.518 50 Q N -0.286 119.592 119.800 0.130 0.000 2.259 50 Q HA 0.443 4.748 4.340 -0.058 0.000 0.249 50 Q C -2.656 173.354 176.000 0.016 0.000 0.914 50 Q CA -1.652 54.207 55.803 0.093 0.000 0.904 50 Q CB 1.088 29.866 28.738 0.066 0.000 1.213 50 Q HN 0.147 nan 8.270 nan 0.000 0.428 51 P HA 0.090 nan 4.420 nan 0.000 0.275 51 P C -1.189 176.059 177.300 -0.085 0.000 1.228 51 P CA -0.376 62.616 63.100 -0.181 0.000 0.786 51 P CB 0.581 32.124 31.700 -0.262 0.000 0.927 52 R N 1.662 122.110 120.500 -0.088 0.000 2.651 52 R HA 0.662 4.967 4.340 -0.058 0.000 0.278 52 R C -1.233 175.044 176.300 -0.038 0.000 1.010 52 R CA -0.835 55.239 56.100 -0.044 0.000 0.896 52 R CB 1.177 31.463 30.300 -0.024 0.000 1.211 52 R HN 0.257 nan 8.270 nan 0.000 0.456 53 I N 3.345 123.906 120.570 -0.015 0.000 2.353 53 I HA 0.261 4.397 4.170 -0.058 0.000 0.293 53 I C -0.076 176.073 176.117 0.053 0.000 0.992 53 I CA -0.495 60.810 61.300 0.010 0.000 1.268 53 I CB 1.715 39.708 38.000 -0.012 0.000 1.387 53 I HN 0.750 nan 8.210 nan 0.000 0.478 54 Q N 6.234 126.086 119.800 0.087 0.000 2.626 54 Q HA 0.596 4.902 4.340 -0.058 0.000 0.300 54 Q C -2.967 173.076 176.000 0.072 0.000 0.988 54 Q CA -2.234 53.620 55.803 0.086 0.000 0.761 54 Q CB 1.784 30.526 28.738 0.005 0.000 1.494 54 Q HN 0.170 nan 8.270 nan 0.000 0.439 55 P HA 0.008 nan 4.420 nan 0.000 0.267 55 P C -1.016 176.227 177.300 -0.095 0.000 1.200 55 P CA -0.032 62.965 63.100 -0.172 0.000 0.772 55 P CB 0.168 31.791 31.700 -0.128 0.000 0.855 56 F N 3.833 123.631 119.950 -0.252 0.000 2.608 56 F HA 0.082 4.574 4.527 -0.058 0.000 0.380 56 F C 0.817 176.538 175.800 -0.131 0.000 1.083 56 F CA 1.154 59.047 58.000 -0.179 0.000 1.266 56 F CB 0.148 39.038 39.000 -0.183 0.000 1.076 56 F HN 0.330 nan 8.300 nan 0.000 0.574 57 Q N 3.617 123.077 119.800 -0.568 0.000 2.685 57 Q HA 0.407 4.713 4.340 -0.058 0.000 0.301 57 Q C -1.576 174.125 176.000 -0.497 0.000 0.924 57 Q CA -1.388 54.194 55.803 -0.368 0.000 0.755 57 Q CB 0.963 29.575 28.738 -0.210 0.000 1.470 57 Q HN 0.462 nan 8.270 nan 0.000 0.434 58 N N 0.383 118.895 118.700 -0.312 0.000 2.503 58 N HA 0.381 5.086 4.740 -0.058 0.000 0.267 58 N C -0.585 174.747 175.510 -0.297 0.000 1.214 58 N CA -0.102 52.767 53.050 -0.302 0.000 0.959 58 N CB 0.591 38.967 38.487 -0.187 0.000 1.142 58 N HN 0.427 nan 8.380 nan 0.000 0.455 59 L N 0.682 121.718 121.223 -0.311 0.000 2.357 59 L HA 0.325 4.630 4.340 -0.058 0.000 0.273 59 L C 0.453 177.218 176.870 -0.175 0.000 1.080 59 L CA -0.366 54.305 54.840 -0.282 0.000 0.803 59 L CB 0.952 42.798 42.059 -0.354 0.000 1.174 59 L HN 0.319 nan 8.230 nan 0.000 0.443 60 T N 3.948 118.422 114.554 -0.133 0.000 2.853 60 T HA 0.515 4.830 4.350 -0.058 0.000 0.317 60 T C -0.395 174.275 174.700 -0.050 0.000 1.059 60 T CA -0.412 61.638 62.100 -0.083 0.000 0.954 60 T CB 0.465 69.293 68.868 -0.067 0.000 0.994 60 T HN 0.069 nan 8.240 nan 0.000 0.479 61 L N 3.123 124.325 121.223 -0.035 0.000 2.334 61 L HA 0.396 4.701 4.340 -0.058 0.000 0.276 61 L C 0.457 177.359 176.870 0.053 0.000 1.014 61 L CA -0.924 53.925 54.840 0.015 0.000 0.815 61 L CB 1.054 43.118 42.059 0.009 0.000 1.268 61 L HN 0.604 nan 8.230 nan 0.000 0.428 62 H N 4.506 123.572 119.070 -0.007 0.000 2.803 62 H HA 0.117 4.638 4.556 -0.058 0.000 0.330 62 H C -1.797 173.542 175.328 0.019 0.000 1.057 62 H CA -1.273 54.775 56.048 0.000 0.000 1.458 62 H CB 1.484 31.245 29.762 -0.000 0.000 1.470 62 H HN 0.387 nan 8.280 nan 0.000 0.560 63 P HA -0.134 nan 4.420 nan 0.000 0.219 63 P C 0.541 178.008 177.300 0.278 0.000 1.144 63 P CA 1.832 64.966 63.100 0.056 0.000 0.806 63 P CB 0.175 31.836 31.700 -0.065 0.000 0.771 64 A N -1.434 121.645 122.820 0.432 0.000 2.345 64 A HA 0.146 4.432 4.320 -0.058 0.000 0.225 64 A C 1.035 178.660 177.584 0.068 0.000 1.243 64 A CA -0.043 52.099 52.037 0.174 0.000 0.875 64 A CB -0.781 18.283 19.000 0.105 0.000 0.929 64 A HN 0.123 nan 8.150 nan 0.000 0.502 65 S N 1.029 116.843 115.700 0.190 0.000 2.575 65 S HA 0.070 4.505 4.470 -0.058 0.000 0.295 65 S C 1.649 176.326 174.600 0.128 0.000 1.267 65 S CA 0.394 58.665 58.200 0.118 0.000 1.074 65 S CB 0.231 63.502 63.200 0.119 0.000 0.829 65 S HN 0.790 nan 8.310 nan 0.000 0.497 66 S N 3.747 119.491 115.700 0.073 0.000 2.465 66 S HA -0.145 4.291 4.470 -0.058 0.000 0.241 66 S C 1.979 176.640 174.600 0.101 0.000 1.000 66 S CA 1.125 59.378 58.200 0.089 0.000 0.964 66 S CB -0.743 62.562 63.200 0.174 0.000 0.763 66 S HN 0.970 nan 8.310 nan 0.000 0.512 67 S N 1.805 117.565 115.700 0.100 0.000 2.447 67 S HA 0.125 4.561 4.470 -0.058 0.000 0.233 67 S C 1.612 176.247 174.600 0.058 0.000 1.006 67 S CA 0.674 58.930 58.200 0.092 0.000 0.957 67 S CB -0.649 62.610 63.200 0.099 0.000 0.773 67 S HN 0.578 nan 8.310 nan 0.000 0.507 68 L N -0.406 120.841 121.223 0.040 0.000 2.554 68 L HA 0.291 4.596 4.340 -0.058 0.000 0.225 68 L C 2.421 179.158 176.870 -0.222 0.000 1.104 68 L CA 0.369 55.172 54.840 -0.062 0.000 0.866 68 L CB -0.235 41.776 42.059 -0.080 0.000 1.047 68 L HN 0.395 nan 8.230 nan 0.000 0.468 69 H N -1.730 117.185 119.070 -0.259 0.000 2.481 69 H HA 0.120 4.640 4.556 -0.061 0.000 0.291 69 H C 0.759 175.772 175.328 -0.525 0.000 1.009 69 H CA 0.810 56.548 56.048 -0.516 0.000 1.282 69 H CB 0.766 29.956 29.762 -0.953 0.000 1.457 69 H HN 0.189 nan 8.280 nan 0.000 0.525 70 Y N 0.509 120.914 120.300 0.176 0.000 2.584 70 Y HA 0.234 4.749 4.550 -0.058 0.000 0.254 70 Y C 1.018 176.970 175.900 0.086 0.000 1.177 70 Y CA -0.538 57.628 58.100 0.110 0.000 1.216 70 Y CB 0.540 39.053 38.460 0.088 0.000 1.172 70 Y HN -0.031 nan 8.280 nan 0.000 0.529 71 S N 0.786 116.579 115.700 0.156 0.000 3.614 71 S HA -0.201 4.235 4.470 -0.058 0.000 0.360 71 S C -0.131 174.548 174.600 0.130 0.000 1.023 71 S CA 0.027 58.304 58.200 0.129 0.000 1.114 71 S CB -1.510 61.767 63.200 0.128 0.000 0.907 71 S HN 0.457 nan 8.310 nan 0.000 0.470 72 L N 2.557 123.860 121.223 0.133 0.000 2.395 72 L HA 0.312 4.618 4.340 -0.058 0.000 0.268 72 L C 0.582 177.509 176.870 0.096 0.000 1.223 72 L CA 0.125 55.029 54.840 0.106 0.000 1.093 72 L CB -0.231 41.895 42.059 0.111 0.000 1.349 72 L HN 0.593 nan 8.230 nan 0.000 0.427 73 Q N 3.824 123.682 119.800 0.097 0.000 2.391 73 Q HA 0.743 5.048 4.340 -0.058 0.000 0.279 73 Q C -1.635 174.442 176.000 0.128 0.000 1.028 73 Q CA -1.073 54.796 55.803 0.110 0.000 0.836 73 Q CB 2.790 31.603 28.738 0.125 0.000 1.414 73 Q HN 0.246 nan 8.270 nan 0.000 0.397 74 L N -0.666 120.633 121.223 0.126 0.000 2.469 74 L HA 0.846 5.151 4.340 -0.058 0.000 0.256 74 L C -1.532 175.435 176.870 0.161 0.000 1.006 74 L CA -0.900 54.018 54.840 0.129 0.000 0.832 74 L CB 1.377 43.448 42.059 0.020 0.000 1.421 74 L HN 0.900 nan 8.230 nan 0.000 0.410 75 F N -1.135 118.792 119.950 -0.038 0.000 2.692 75 F HA 0.953 5.443 4.527 -0.061 0.000 0.320 75 F C -0.625 175.137 175.800 -0.064 0.000 1.123 75 F CA -0.596 57.353 58.000 -0.086 0.000 0.961 75 F CB 1.344 40.287 39.000 -0.095 0.000 1.383 75 F HN 0.578 nan 8.300 nan 0.000 0.483 76 E N -0.374 119.795 120.200 -0.052 0.000 2.423 76 E HA 0.732 5.047 4.350 -0.058 0.000 0.269 76 E C -1.308 175.307 176.600 0.024 0.000 0.948 76 E CA -0.995 55.322 56.400 -0.138 0.000 0.802 76 E CB 2.103 31.723 29.700 -0.133 0.000 1.339 76 E HN 1.085 nan 8.360 nan 0.000 0.445 77 G N 0.977 109.744 108.800 -0.055 0.000 2.684 77 G HA2 0.584 4.509 3.960 -0.058 0.000 0.289 77 G HA3 0.584 4.509 3.960 -0.058 0.000 0.289 77 G C -0.654 174.143 174.900 -0.171 0.000 1.416 77 G CA -0.520 44.502 45.100 -0.131 0.000 1.235 77 G HN 0.307 nan 8.290 nan 0.000 0.576 78 M N 0.331 119.708 119.600 -0.372 0.000 2.721 78 M HA 0.718 5.163 4.480 -0.058 0.000 0.271 78 M C -1.734 174.425 176.300 -0.235 0.000 1.259 78 M CA -1.122 54.067 55.300 -0.185 0.000 0.835 78 M CB 2.288 34.796 32.600 -0.152 0.000 1.689 78 M HN 0.266 nan 8.290 nan 0.000 0.470 79 K N 0.459 120.782 120.400 -0.129 0.000 2.340 79 K HA 0.904 5.189 4.320 -0.058 0.000 0.244 79 K C -1.370 175.022 176.600 -0.347 0.000 0.973 79 K CA -0.851 55.258 56.287 -0.296 0.000 0.828 79 K CB 2.680 34.892 32.500 -0.481 0.000 1.226 79 K HN 0.818 nan 8.250 nan 0.000 0.437 80 A N 2.061 124.594 122.820 -0.479 0.000 2.355 80 A HA 0.762 5.047 4.320 -0.058 0.000 0.317 80 A C -1.437 175.855 177.584 -0.488 0.000 1.094 80 A CA -0.618 51.252 52.037 -0.279 0.000 0.764 80 A CB 0.369 19.299 19.000 -0.117 0.000 1.230 80 A HN 0.535 nan 8.150 nan 0.000 0.448 81 F N 0.708 120.613 119.950 -0.075 0.000 2.520 81 F HA 0.528 5.020 4.527 -0.058 0.000 0.322 81 F C 0.407 176.171 175.800 -0.060 0.000 1.103 81 F CA -0.728 57.172 58.000 -0.167 0.000 0.926 81 F CB 2.350 41.032 39.000 -0.530 0.000 1.154 81 F HN 0.540 nan 8.300 nan 0.000 0.453 82 K N 2.289 122.811 120.400 0.203 0.000 2.219 82 K HA 0.460 4.745 4.320 -0.058 0.000 0.280 82 K C 0.435 177.191 176.600 0.261 0.000 1.104 82 K CA -0.124 56.277 56.287 0.190 0.000 0.925 82 K CB 0.116 32.718 32.500 0.171 0.000 1.261 82 K HN 0.809 nan 8.250 nan 0.000 0.445 83 G N 3.096 112.019 108.800 0.205 0.000 2.690 83 G HA2 -0.068 3.858 3.960 -0.058 0.000 0.239 83 G HA3 -0.068 3.858 3.960 -0.058 0.000 0.239 83 G C 0.409 175.429 174.900 0.199 0.000 1.233 83 G CA -0.572 44.663 45.100 0.225 0.000 0.847 83 G HN 0.661 nan 8.290 nan 0.000 0.588 84 K N 0.710 121.218 120.400 0.180 0.000 2.063 84 K HA -0.117 4.168 4.320 -0.058 0.000 0.208 84 K C 1.805 178.455 176.600 0.084 0.000 1.048 84 K CA 1.601 57.956 56.287 0.113 0.000 0.928 84 K CB -0.348 32.200 32.500 0.081 0.000 0.713 84 K HN 0.723 nan 8.250 nan 0.000 0.442 85 D N 1.126 121.575 120.400 0.081 0.000 2.379 85 D HA -0.116 4.490 4.640 -0.058 0.000 0.243 85 D C 0.277 176.611 176.300 0.058 0.000 1.088 85 D CA 0.234 54.270 54.000 0.060 0.000 0.925 85 D CB 0.047 40.880 40.800 0.055 0.000 0.888 85 D HN 0.058 nan 8.370 nan 0.000 0.529 86 Q N -2.100 117.743 119.800 0.071 0.000 2.342 86 Q HA -0.251 4.055 4.340 -0.058 0.000 0.196 86 Q C -0.084 175.954 176.000 0.063 0.000 0.629 86 Q CA 1.163 57.004 55.803 0.064 0.000 1.365 86 Q CB -1.868 26.896 28.738 0.044 0.000 1.406 86 Q HN 0.637 nan 8.270 nan 0.000 0.840 87 Q N 0.825 120.665 119.800 0.068 0.000 2.261 87 Q HA 0.499 4.804 4.340 -0.058 0.000 0.252 87 Q C -0.706 175.339 176.000 0.075 0.000 0.915 87 Q CA -0.180 55.658 55.803 0.059 0.000 0.915 87 Q CB 1.364 30.132 28.738 0.050 0.000 1.204 87 Q HN 0.072 nan 8.270 nan 0.000 0.421 88 V N 5.512 125.461 119.914 0.059 0.000 2.439 88 V HA 0.575 4.660 4.120 -0.058 0.000 0.282 88 V C -0.081 176.054 176.094 0.068 0.000 1.039 88 V CA -0.458 61.885 62.300 0.071 0.000 0.913 88 V CB 1.379 33.235 31.823 0.055 0.000 0.983 88 V HN 0.786 nan 8.190 nan 0.000 0.460 89 R N 3.825 124.394 120.500 0.113 0.000 2.673 89 R HA 0.656 4.962 4.340 -0.058 0.000 0.281 89 R C -1.506 174.920 176.300 0.210 0.000 0.991 89 R CA -0.776 55.410 56.100 0.144 0.000 0.896 89 R CB 2.257 32.652 30.300 0.159 0.000 1.201 89 R HN 0.563 nan 8.270 nan 0.000 0.457 90 L N 2.539 123.889 121.223 0.211 0.000 2.325 90 L HA 0.439 4.744 4.340 -0.058 0.000 0.279 90 L C -0.513 176.486 176.870 0.214 0.000 1.054 90 L CA -0.656 54.290 54.840 0.175 0.000 0.804 90 L CB 0.912 43.019 42.059 0.080 0.000 1.200 90 L HN 0.485 nan 8.230 nan 0.000 0.436 91 F N 3.948 123.953 119.950 0.092 0.000 2.404 91 F HA 0.290 4.782 4.527 -0.058 0.000 0.359 91 F C 0.774 176.533 175.800 -0.067 0.000 1.134 91 F CA -0.571 57.481 58.000 0.087 0.000 1.160 91 F CB -0.146 38.965 39.000 0.185 0.000 1.186 91 F HN 0.450 nan 8.300 nan 0.000 0.526 92 R N 4.300 124.468 120.500 -0.554 0.000 3.225 92 R HA -0.204 4.102 4.340 -0.058 0.000 0.245 92 R C -2.130 173.887 176.300 -0.472 0.000 0.928 92 R CA 0.402 56.217 56.100 -0.475 0.000 0.632 92 R CB -1.504 28.360 30.300 -0.727 0.000 1.038 92 R HN 0.491 nan 8.270 nan 0.000 0.461 93 P HA -0.209 nan 4.420 nan 0.000 0.217 93 P C 1.152 178.111 177.300 -0.568 0.000 1.148 93 P CA 1.174 63.844 63.100 -0.718 0.000 0.828 93 P CB -0.140 30.947 31.700 -1.021 0.000 0.783 94 W N -0.583 120.579 121.300 -0.231 0.000 2.342 94 W HA -0.102 4.523 4.660 -0.058 0.000 0.297 94 W C 1.959 178.389 176.519 -0.149 0.000 1.213 94 W CA 0.745 57.980 57.345 -0.182 0.000 1.251 94 W CB -1.490 27.877 29.460 -0.154 0.000 1.136 94 W HN 0.026 nan 8.180 nan 0.000 0.526 95 L N 0.438 121.696 121.223 0.058 0.000 2.141 95 L HA -0.198 4.107 4.340 -0.058 0.000 0.209 95 L C 2.225 179.063 176.870 -0.053 0.000 1.094 95 L CA 1.126 55.956 54.840 -0.017 0.000 0.763 95 L CB -0.871 41.145 42.059 -0.072 0.000 0.908 95 L HN 0.040 nan 8.230 nan 0.000 0.437 96 N N -0.241 118.405 118.700 -0.091 0.000 2.216 96 N HA -0.122 4.583 4.740 -0.058 0.000 0.183 96 N C 1.876 177.349 175.510 -0.062 0.000 1.017 96 N CA 1.149 54.143 53.050 -0.094 0.000 0.861 96 N CB -0.035 38.374 38.487 -0.131 0.000 0.986 96 N HN 0.281 nan 8.380 nan 0.000 0.428 97 M N 1.201 120.767 119.600 -0.056 0.000 2.159 97 M HA -0.093 4.352 4.480 -0.058 0.000 0.263 97 M C 1.533 177.853 176.300 0.033 0.000 1.063 97 M CA 1.139 56.449 55.300 0.016 0.000 1.110 97 M CB -0.932 31.672 32.600 0.007 0.000 1.374 97 M HN 0.086 nan 8.290 nan 0.000 0.411 98 D N -0.241 120.158 120.400 -0.001 0.000 2.097 98 D HA -0.133 4.472 4.640 -0.058 0.000 0.197 98 D C 2.152 178.436 176.300 -0.026 0.000 0.984 98 D CA 0.961 54.947 54.000 -0.023 0.000 0.826 98 D CB 0.030 40.817 40.800 -0.021 0.000 0.973 98 D HN 0.300 nan 8.370 nan 0.000 0.460 99 R N 0.281 120.765 120.500 -0.027 0.000 2.091 99 R HA -0.105 4.200 4.340 -0.058 0.000 0.238 99 R C 2.418 178.717 176.300 -0.001 0.000 1.136 99 R CA 1.081 57.166 56.100 -0.026 0.000 0.959 99 R CB -0.194 30.072 30.300 -0.057 0.000 0.856 99 R HN 0.143 nan 8.270 nan 0.000 0.437 100 M N 0.063 119.669 119.600 0.010 0.000 2.117 100 M HA -0.171 4.274 4.480 -0.058 0.000 0.262 100 M C 1.934 178.287 176.300 0.088 0.000 1.065 100 M CA 1.400 56.737 55.300 0.062 0.000 1.114 100 M CB -0.060 32.615 32.600 0.125 0.000 1.361 100 M HN 0.279 nan 8.290 nan 0.000 0.408 101 L N 0.552 121.781 121.223 0.011 0.000 2.046 101 L HA -0.192 4.114 4.340 -0.058 0.000 0.208 101 L C 2.344 179.144 176.870 -0.116 0.000 1.077 101 L CA 1.891 56.613 54.840 -0.195 0.000 0.747 101 L CB -0.611 41.242 42.059 -0.343 0.000 0.896 101 L HN 0.248 nan 8.230 nan 0.000 0.432 102 R N -1.274 119.201 120.500 -0.043 0.000 2.081 102 R HA -0.114 4.192 4.340 -0.058 0.000 0.235 102 R C 2.264 178.557 176.300 -0.013 0.000 1.131 102 R CA 1.537 57.648 56.100 0.017 0.000 0.960 102 R CB -0.485 29.883 30.300 0.114 0.000 0.856 102 R HN 0.377 nan 8.270 nan 0.000 0.436 103 S N 0.779 116.487 115.700 0.014 0.000 2.368 103 S HA -0.152 4.283 4.470 -0.058 0.000 0.225 103 S C 2.081 176.592 174.600 -0.148 0.000 1.030 103 S CA 1.221 59.362 58.200 -0.098 0.000 0.999 103 S CB -0.196 62.995 63.200 -0.016 0.000 0.844 103 S HN 0.477 nan 8.310 nan 0.000 0.459 104 A N 1.917 124.700 122.820 -0.062 0.000 1.883 104 A HA -0.102 4.183 4.320 -0.058 0.000 0.217 104 A C 2.160 179.678 177.584 -0.110 0.000 1.186 104 A CA 1.641 53.652 52.037 -0.044 0.000 0.624 104 A CB -0.671 18.355 19.000 0.043 0.000 0.822 104 A HN 0.485 nan 8.150 nan 0.000 0.444 105 M N -1.600 117.920 119.600 -0.132 0.000 2.279 105 M HA -0.121 4.324 4.480 -0.058 0.000 0.264 105 M C 2.255 178.454 176.300 -0.169 0.000 1.062 105 M CA 1.745 56.962 55.300 -0.138 0.000 1.099 105 M CB -0.302 32.227 32.600 -0.119 0.000 1.394 105 M HN 0.396 nan 8.290 nan 0.000 0.426 106 R N 1.151 121.489 120.500 -0.271 0.000 2.148 106 R HA 0.012 4.317 4.340 -0.058 0.000 0.223 106 R C 1.373 177.527 176.300 -0.244 0.000 1.088 106 R CA 1.193 57.074 56.100 -0.366 0.000 0.985 106 R CB -0.254 29.528 30.300 -0.863 0.000 0.880 106 R HN 0.374 nan 8.270 nan 0.000 0.451 107 L N -0.936 120.173 121.223 -0.190 0.000 2.667 107 L HA 0.141 4.446 4.340 -0.058 0.000 0.232 107 L C 0.051 176.872 176.870 -0.083 0.000 1.138 107 L CA -0.276 54.497 54.840 -0.112 0.000 0.921 107 L CB 0.213 42.225 42.059 -0.078 0.000 1.180 107 L HN 0.242 nan 8.230 nan 0.000 0.487 108 C N 0.733 119.973 119.300 -0.100 0.000 4.454 108 C HA -0.171 4.255 4.460 -0.058 0.000 0.298 108 C C 0.800 175.720 174.990 -0.118 0.000 1.384 108 C CA -0.097 58.866 59.018 -0.091 0.000 2.002 108 C CB -3.043 24.661 27.740 -0.060 0.000 1.249 108 C HN 0.353 nan 8.230 nan 0.000 0.783 109 L N 0.319 121.462 121.223 -0.133 0.000 2.387 109 L HA 0.500 4.805 4.340 -0.058 0.000 0.266 109 L C -1.745 174.958 176.870 -0.277 0.000 1.059 109 L CA -1.796 52.932 54.840 -0.187 0.000 0.801 109 L CB 0.604 42.612 42.059 -0.084 0.000 1.223 109 L HN -0.098 nan 8.230 nan 0.000 0.456 110 P HA 0.019 nan 4.420 nan 0.000 0.264 110 P C -0.734 176.544 177.300 -0.036 0.000 1.193 110 P CA -0.192 62.553 63.100 -0.592 0.000 0.763 110 P CB 0.525 31.335 31.700 -1.484 0.000 0.810 111 S N 2.844 118.519 115.700 -0.041 0.000 2.645 111 S HA 0.775 5.211 4.470 -0.058 0.000 0.266 111 S C -0.183 174.487 174.600 0.117 0.000 1.258 111 S CA -0.325 57.811 58.200 -0.108 0.000 0.990 111 S CB 0.158 63.247 63.200 -0.184 0.000 0.967 111 S HN 0.442 nan 8.310 nan 0.000 0.556 112 F N -1.961 117.984 119.950 -0.008 0.000 2.923 112 F HA 0.611 5.103 4.527 -0.059 0.000 0.323 112 F C -1.082 174.555 175.800 -0.271 0.000 1.189 112 F CA -1.381 56.485 58.000 -0.224 0.000 0.930 112 F CB 0.456 39.187 39.000 -0.448 0.000 1.414 112 F HN 0.480 nan 8.300 nan 0.000 0.496 113 D N 1.175 121.481 120.400 -0.157 0.000 2.313 113 D HA 0.228 4.833 4.640 -0.058 0.000 0.239 113 D C 0.472 176.792 176.300 0.033 0.000 1.142 113 D CA -0.072 53.849 54.000 -0.132 0.000 0.847 113 D CB 1.654 42.345 40.800 -0.182 0.000 1.082 113 D HN 0.630 nan 8.370 nan 0.000 0.480 114 K N 2.689 123.101 120.400 0.020 0.000 2.074 114 K HA -0.135 4.150 4.320 -0.058 0.000 0.209 114 K C 1.913 178.545 176.600 0.054 0.000 1.048 114 K CA 1.125 57.475 56.287 0.105 0.000 0.926 114 K CB 0.163 32.680 32.500 0.028 0.000 0.713 114 K HN 0.495 nan 8.250 nan 0.000 0.444 115 L N 0.845 122.081 121.223 0.022 0.000 2.156 115 L HA -0.133 4.172 4.340 -0.058 0.000 0.208 115 L C 2.360 179.235 176.870 0.009 0.000 1.095 115 L CA 0.806 55.661 54.840 0.025 0.000 0.770 115 L CB -0.357 41.730 42.059 0.047 0.000 0.914 115 L HN 0.157 nan 8.230 nan 0.000 0.439 116 E N 0.303 120.487 120.200 -0.026 0.000 2.077 116 E HA -0.219 4.096 4.350 -0.058 0.000 0.193 116 E C 2.144 178.763 176.600 0.031 0.000 0.989 116 E CA 1.067 57.449 56.400 -0.030 0.000 0.800 116 E CB -0.343 29.257 29.700 -0.167 0.000 0.746 116 E HN 0.269 nan 8.360 nan 0.000 0.452 117 L N 1.100 122.329 121.223 0.011 0.000 2.046 117 L HA -0.145 4.160 4.340 -0.058 0.000 0.208 117 L C 2.282 179.135 176.870 -0.028 0.000 1.077 117 L CA 1.251 56.114 54.840 0.038 0.000 0.747 117 L CB -0.723 41.285 42.059 -0.085 0.000 0.896 117 L HN 0.108 nan 8.230 nan 0.000 0.432 118 L N -0.369 120.818 121.223 -0.060 0.000 2.012 118 L HA -0.189 4.116 4.340 -0.058 0.000 0.210 118 L C 2.499 179.341 176.870 -0.046 0.000 1.073 118 L CA 1.813 56.568 54.840 -0.142 0.000 0.748 118 L CB -1.107 40.793 42.059 -0.265 0.000 0.891 118 L HN 0.355 nan 8.230 nan 0.000 0.431 119 E N -0.620 119.597 120.200 0.028 0.000 2.085 119 E HA -0.218 4.097 4.350 -0.058 0.000 0.194 119 E C 2.290 178.925 176.600 0.058 0.000 0.994 119 E CA 1.628 58.081 56.400 0.088 0.000 0.801 119 E CB -0.484 29.269 29.700 0.088 0.000 0.743 119 E HN 0.634 nan 8.360 nan 0.000 0.453 120 C N 0.248 119.570 119.300 0.037 0.000 2.425 120 C HA -0.071 4.354 4.460 -0.058 0.000 0.277 120 C C 2.744 177.723 174.990 -0.018 0.000 1.280 120 C CA 0.258 59.280 59.018 0.007 0.000 1.744 120 C CB -1.001 26.734 27.740 -0.009 0.000 1.989 120 C HN 0.395 nan 8.230 nan 0.000 0.491 121 I N 0.292 120.843 120.570 -0.032 0.000 2.315 121 I HA -0.177 3.958 4.170 -0.058 0.000 0.248 121 I C 2.872 178.986 176.117 -0.005 0.000 1.117 121 I CA 1.245 62.517 61.300 -0.046 0.000 1.404 121 I CB -0.562 37.383 38.000 -0.090 0.000 1.071 121 I HN 0.327 nan 8.210 nan 0.000 0.419 122 R N 0.870 121.398 120.500 0.046 0.000 2.081 122 R HA -0.140 4.165 4.340 -0.058 0.000 0.235 122 R C 2.490 178.815 176.300 0.042 0.000 1.131 122 R CA 1.169 57.325 56.100 0.094 0.000 0.960 122 R CB 0.014 30.433 30.300 0.199 0.000 0.856 122 R HN 0.211 nan 8.270 nan 0.000 0.436 123 R N 0.632 121.147 120.500 0.026 0.000 2.066 123 R HA -0.135 4.170 4.340 -0.058 0.000 0.232 123 R C 2.282 178.572 176.300 -0.018 0.000 1.131 123 R CA 0.840 56.942 56.100 0.003 0.000 0.955 123 R CB -1.114 29.186 30.300 -0.001 0.000 0.851 123 R HN 0.237 nan 8.270 nan 0.000 0.432 124 L N 1.388 122.599 121.223 -0.020 0.000 1.971 124 L HA -0.151 4.154 4.340 -0.058 0.000 0.215 124 L C 2.225 179.083 176.870 -0.020 0.000 1.072 124 L CA 1.687 56.511 54.840 -0.027 0.000 0.758 124 L CB -0.666 41.379 42.059 -0.023 0.000 0.889 124 L HN 0.077 nan 8.230 nan 0.000 0.433 125 I N -0.512 120.054 120.570 -0.007 0.000 2.208 125 I HA -0.314 3.822 4.170 -0.058 0.000 0.245 125 I C 2.582 178.711 176.117 0.020 0.000 1.097 125 I CA 1.731 63.035 61.300 0.007 0.000 1.363 125 I CB -0.469 37.537 38.000 0.010 0.000 1.051 125 I HN 0.486 nan 8.210 nan 0.000 0.413 126 E N 0.933 121.139 120.200 0.010 0.000 2.070 126 E HA -0.228 4.087 4.350 -0.058 0.000 0.197 126 E C 2.330 178.931 176.600 0.002 0.000 1.004 126 E CA 1.839 58.244 56.400 0.008 0.000 0.805 126 E CB 0.078 29.778 29.700 -0.001 0.000 0.744 126 E HN 0.276 nan 8.360 nan 0.000 0.451 127 V N 1.537 121.431 119.914 -0.033 0.000 2.332 127 V HA -0.232 3.854 4.120 -0.058 0.000 0.248 127 V C 1.257 177.346 176.094 -0.010 0.000 1.055 127 V CA 2.185 64.435 62.300 -0.085 0.000 1.038 127 V CB -0.330 31.363 31.823 -0.217 0.000 0.651 127 V HN 0.257 nan 8.190 nan 0.000 0.450 128 D N -1.121 119.314 120.400 0.058 0.000 2.358 128 D HA 0.055 4.660 4.640 -0.058 0.000 0.224 128 D C 1.771 178.222 176.300 0.251 0.000 1.123 128 D CA 0.026 54.164 54.000 0.231 0.000 0.833 128 D CB 0.047 40.933 40.800 0.144 0.000 0.946 128 D HN 0.389 nan 8.370 nan 0.000 0.505 129 K N 0.914 121.395 120.400 0.135 0.000 2.107 129 K HA -0.222 4.064 4.320 -0.058 0.000 0.211 129 K C 0.723 177.397 176.600 0.123 0.000 1.049 129 K CA 1.449 57.800 56.287 0.107 0.000 0.927 129 K CB 0.171 32.708 32.500 0.062 0.000 0.714 129 K HN -0.069 nan 8.250 nan 0.000 0.452 130 D N -0.816 119.650 120.400 0.110 0.000 2.384 130 D HA -0.135 4.471 4.640 -0.058 0.000 0.222 130 D C 1.036 177.345 176.300 0.014 0.000 0.976 130 D CA 0.747 54.765 54.000 0.030 0.000 0.915 130 D CB -0.164 40.611 40.800 -0.043 0.000 0.896 130 D HN 0.428 nan 8.370 nan 0.000 0.523 131 W N 0.614 121.921 121.300 0.011 0.000 2.770 131 W HA 0.050 4.676 4.660 -0.057 0.000 0.256 131 W C 0.514 177.032 176.519 -0.003 0.000 1.291 131 W CA 0.027 57.374 57.345 0.003 0.000 1.396 131 W CB 0.129 29.588 29.460 -0.000 0.000 1.114 131 W HN -0.318 nan 8.180 nan 0.000 0.637 132 V N 3.358 123.395 119.914 0.205 0.000 2.521 132 V HA 0.052 4.137 4.120 -0.058 0.000 0.286 132 V C -1.790 174.367 176.094 0.105 0.000 1.034 132 V CA -1.580 60.797 62.300 0.127 0.000 1.045 132 V CB -0.012 31.866 31.823 0.091 0.000 0.974 132 V HN -0.278 nan 8.190 nan 0.000 0.480 133 P HA 0.268 nan 4.420 nan 0.000 0.274 133 P C -0.455 176.924 177.300 0.130 0.000 1.231 133 P CA -0.290 62.870 63.100 0.099 0.000 0.790 133 P CB 0.535 32.295 31.700 0.100 0.000 0.951 134 D N -0.229 120.238 120.400 0.112 0.000 2.650 134 D HA 0.301 4.906 4.640 -0.058 0.000 0.265 134 D C 0.650 177.009 176.300 0.098 0.000 1.339 134 D CA -0.564 53.515 54.000 0.132 0.000 0.816 134 D CB -0.418 40.441 40.800 0.100 0.000 1.091 134 D HN 0.205 nan 8.370 nan 0.000 0.483 135 A N 0.842 123.718 122.820 0.093 0.000 3.656 135 A HA 0.726 5.011 4.320 -0.058 0.000 0.151 135 A C 0.583 178.185 177.584 0.029 0.000 1.657 135 A CA 0.210 52.280 52.037 0.055 0.000 1.148 135 A CB -0.523 18.511 19.000 0.057 0.000 1.569 135 A HN 0.555 nan 8.150 nan 0.000 0.709 136 A N -3.030 119.803 122.820 0.022 0.000 2.357 136 A HA 0.572 4.858 4.320 -0.058 0.000 0.295 136 A C 0.684 178.292 177.584 0.041 0.000 1.121 136 A CA 0.370 52.381 52.037 -0.043 0.000 0.742 136 A CB 0.357 19.327 19.000 -0.050 0.000 1.181 136 A HN 2.600 nan 8.150 nan 0.000 0.454 137 G N 2.011 110.855 108.800 0.074 0.000 2.179 137 G HA2 -0.166 3.759 3.960 -0.058 0.000 0.260 137 G HA3 -0.166 3.759 3.960 -0.058 0.000 0.260 137 G C 0.599 175.698 174.900 0.332 0.000 0.977 137 G CA 1.087 46.339 45.100 0.253 0.000 0.641 137 G HN 2.026 nan 8.290 nan 0.000 0.533 138 T N -1.169 113.570 114.554 0.309 0.000 2.874 138 T HA 0.831 5.146 4.350 -0.058 0.000 0.281 138 T C 0.315 175.177 174.700 0.270 0.000 0.994 138 T CA 0.764 63.010 62.100 0.243 0.000 1.015 138 T CB 2.161 71.131 68.868 0.169 0.000 1.028 138 T HN 1.927 nan 8.240 nan 0.000 0.523 139 S N 0.250 116.014 115.700 0.106 0.000 2.669 139 S HA 0.539 4.974 4.470 -0.058 0.000 0.266 139 S C -1.831 172.721 174.600 -0.080 0.000 1.149 139 S CA -1.150 57.001 58.200 -0.083 0.000 0.842 139 S CB 0.907 63.841 63.200 -0.444 0.000 1.160 139 S HN 0.968 nan 8.310 nan 0.000 0.487 140 L N 1.728 122.851 121.223 -0.167 0.000 2.305 140 L HA 0.668 4.974 4.340 -0.058 0.000 0.284 140 L C -1.317 175.500 176.870 -0.088 0.000 1.013 140 L CA -0.505 54.283 54.840 -0.086 0.000 0.819 140 L CB 1.146 43.166 42.059 -0.066 0.000 1.227 140 L HN 0.807 nan 8.230 nan 0.000 0.417 141 Y N 4.931 125.130 120.300 -0.168 0.000 2.327 141 Y HA 0.568 5.083 4.550 -0.059 0.000 0.336 141 Y C -0.689 175.139 175.900 -0.121 0.000 1.035 141 Y CA -0.414 57.599 58.100 -0.145 0.000 1.165 141 Y CB 1.144 39.491 38.460 -0.189 0.000 1.181 141 Y HN 0.387 nan 8.280 nan 0.000 0.494 142 V N 7.625 127.199 119.914 -0.567 0.000 2.394 142 V HA 0.428 4.513 4.120 -0.058 0.000 0.282 142 V C -0.472 175.306 176.094 -0.527 0.000 1.031 142 V CA -0.824 61.235 62.300 -0.402 0.000 0.881 142 V CB 1.215 32.868 31.823 -0.282 0.000 0.982 142 V HN 0.589 nan 8.190 nan 0.000 0.451 143 R N 6.806 127.155 120.500 -0.253 0.000 2.363 143 R HA 0.512 4.818 4.340 -0.058 0.000 0.297 143 R C -3.003 173.224 176.300 -0.121 0.000 1.208 143 R CA -2.027 53.989 56.100 -0.140 0.000 1.121 143 R CB 1.232 31.571 30.300 0.066 0.000 1.124 143 R HN 0.403 nan 8.270 nan 0.000 0.561 144 P HA 0.278 nan 4.420 nan 0.000 0.282 144 P C -1.106 176.040 177.300 -0.257 0.000 1.249 144 P CA -0.492 62.477 63.100 -0.219 0.000 0.806 144 P CB 1.566 33.150 31.700 -0.193 0.000 0.984 145 V N 3.189 122.811 119.914 -0.487 0.000 2.888 145 V HA 0.484 4.569 4.120 -0.058 0.000 0.309 145 V C -0.946 174.905 176.094 -0.405 0.000 1.114 145 V CA -0.615 61.379 62.300 -0.511 0.000 0.940 145 V CB 2.266 33.499 31.823 -0.983 0.000 1.021 145 V HN 0.321 nan 8.190 nan 0.000 0.426 146 L N 6.200 127.334 121.223 -0.148 0.000 2.406 146 L HA 0.807 5.113 4.340 -0.058 0.000 0.272 146 L C -0.798 176.102 176.870 0.050 0.000 0.980 146 L CA -0.152 54.679 54.840 -0.014 0.000 0.831 146 L CB 1.548 43.636 42.059 0.048 0.000 1.253 146 L HN 0.701 nan 8.230 nan 0.000 0.406 147 I N 1.019 121.652 120.570 0.106 0.000 2.828 147 I HA 0.902 5.037 4.170 -0.058 0.000 0.302 147 I C 0.318 176.501 176.117 0.109 0.000 1.101 147 I CA -0.899 60.473 61.300 0.120 0.000 1.031 147 I CB 2.168 40.268 38.000 0.166 0.000 1.231 147 I HN 0.671 nan 8.210 nan 0.000 0.427 148 G N 1.667 110.523 108.800 0.093 0.000 2.503 148 G HA2 0.282 4.207 3.960 -0.058 0.000 0.257 148 G HA3 0.282 4.207 3.960 -0.058 0.000 0.257 148 G C -0.313 174.646 174.900 0.099 0.000 1.214 148 G CA -0.232 44.921 45.100 0.088 0.000 0.839 148 G HN 0.797 nan 8.290 nan 0.000 0.559 149 N N -0.467 118.291 118.700 0.096 0.000 2.595 149 N HA 0.030 4.736 4.740 -0.058 0.000 0.291 149 N C -0.592 174.944 175.510 0.044 0.000 1.706 149 N CA -0.349 52.747 53.050 0.077 0.000 0.867 149 N CB 0.571 39.107 38.487 0.082 0.000 1.414 149 N HN 0.613 nan 8.380 nan 0.000 0.492 150 E N 1.115 121.338 120.200 0.039 0.000 2.227 150 E HA 0.286 4.601 4.350 -0.058 0.000 0.282 150 E C -2.178 174.381 176.600 -0.068 0.000 1.015 150 E CA -2.233 54.161 56.400 -0.009 0.000 0.823 150 E CB 1.121 30.831 29.700 0.017 0.000 1.081 150 E HN 0.156 nan 8.360 nan 0.000 0.396 151 P HA 0.054 nan 4.420 nan 0.000 0.225 151 P C -1.115 176.033 177.300 -0.252 0.000 1.813 151 P CA 0.018 62.885 63.100 -0.389 0.000 1.013 151 P CB 0.073 31.245 31.700 -0.879 0.000 1.961 152 S N 1.511 117.135 115.700 -0.127 0.000 2.536 152 S HA 0.375 4.811 4.470 -0.058 0.000 0.271 152 S C 0.396 174.972 174.600 -0.041 0.000 1.134 152 S CA -0.738 57.421 58.200 -0.069 0.000 0.897 152 S CB 1.095 64.276 63.200 -0.032 0.000 1.094 152 S HN 0.089 nan 8.310 nan 0.000 0.473 153 L N 3.025 124.231 121.223 -0.027 0.000 2.592 153 L HA 0.330 4.636 4.340 -0.058 0.000 0.227 153 L C 1.484 178.468 176.870 0.189 0.000 1.127 153 L CA 0.004 54.863 54.840 0.031 0.000 0.884 153 L CB -0.509 41.537 42.059 -0.022 0.000 1.065 153 L HN 0.787 nan 8.230 nan 0.000 0.457 154 G N 0.229 109.087 108.800 0.096 0.000 2.432 154 G HA2 0.328 4.254 3.960 -0.058 0.000 0.257 154 G HA3 0.328 4.254 3.960 -0.058 0.000 0.257 154 G C -0.200 174.685 174.900 -0.025 0.000 1.238 154 G CA -0.284 44.831 45.100 0.026 0.000 0.838 154 G HN -0.098 nan 8.290 nan 0.000 0.547 155 V N 2.837 122.616 119.914 -0.225 0.000 2.326 155 V HA 0.413 4.499 4.120 -0.058 0.000 0.249 155 V C 0.459 176.446 176.094 -0.179 0.000 1.114 155 V CA 0.342 62.384 62.300 -0.429 0.000 1.028 155 V CB -0.824 30.674 31.823 -0.541 0.000 1.170 155 V HN 1.021 nan 8.190 nan 0.000 0.494 156 S N 2.952 118.602 115.700 -0.082 0.000 2.672 156 S HA 0.480 4.915 4.470 -0.058 0.000 0.271 156 S C -0.775 173.827 174.600 0.003 0.000 1.171 156 S CA -0.954 57.225 58.200 -0.035 0.000 0.817 156 S CB 1.565 64.753 63.200 -0.021 0.000 1.150 156 S HN 0.521 nan 8.310 nan 0.000 0.478 157 Q N 1.169 120.974 119.800 0.007 0.000 2.300 157 Q HA 0.321 4.626 4.340 -0.058 0.000 0.280 157 Q C -2.378 173.655 176.000 0.055 0.000 1.033 157 Q CA -1.118 54.699 55.803 0.023 0.000 0.903 157 Q CB 0.029 28.779 28.738 0.020 0.000 1.195 157 Q HN 0.394 nan 8.270 nan 0.000 0.386 158 P HA 0.083 nan 4.420 nan 0.000 0.271 158 P C -0.743 176.685 177.300 0.213 0.000 1.218 158 P CA 0.007 63.175 63.100 0.113 0.000 0.780 158 P CB 0.742 32.503 31.700 0.102 0.000 0.901 159 R N 0.945 121.555 120.500 0.182 0.000 2.365 159 R HA 0.218 4.524 4.340 -0.058 0.000 0.223 159 R C 0.311 176.681 176.300 0.117 0.000 0.899 159 R CA 0.073 56.267 56.100 0.157 0.000 1.059 159 R CB 0.463 30.765 30.300 0.003 0.000 1.086 159 R HN 0.350 nan 8.270 nan 0.000 0.522 160 R N 0.320 120.938 120.500 0.196 0.000 2.628 160 R HA 0.669 4.974 4.340 -0.058 0.000 0.288 160 R C -1.129 175.321 176.300 0.251 0.000 0.980 160 R CA -0.584 55.615 56.100 0.166 0.000 0.891 160 R CB 2.232 32.559 30.300 0.044 0.000 1.188 160 R HN 0.040 nan 8.270 nan 0.000 0.450 161 A N 2.441 125.428 122.820 0.279 0.000 2.569 161 A HA 0.753 5.038 4.320 -0.058 0.000 0.290 161 A C -1.747 175.938 177.584 0.168 0.000 1.136 161 A CA -0.646 51.492 52.037 0.168 0.000 0.710 161 A CB 2.101 21.119 19.000 0.029 0.000 1.303 161 A HN 0.453 nan 8.150 nan 0.000 0.413 162 L N 1.181 122.515 121.223 0.186 0.000 2.470 162 L HA 0.615 4.920 4.340 -0.058 0.000 0.268 162 L C -1.884 175.157 176.870 0.284 0.000 0.964 162 L CA -0.349 54.632 54.840 0.236 0.000 0.839 162 L CB 1.395 43.572 42.059 0.197 0.000 1.276 162 L HN 0.848 nan 8.230 nan 0.000 0.403 163 L N 6.326 127.725 121.223 0.293 0.000 2.349 163 L HA 0.639 4.945 4.340 -0.058 0.000 0.278 163 L C -1.306 175.640 176.870 0.126 0.000 0.996 163 L CA -0.516 54.409 54.840 0.142 0.000 0.825 163 L CB 1.415 43.514 42.059 0.065 0.000 1.243 163 L HN 0.596 nan 8.230 nan 0.000 0.412 164 F N 3.724 123.632 119.950 -0.069 0.000 2.620 164 F HA 0.893 5.385 4.527 -0.058 0.000 0.320 164 F C -1.435 174.312 175.800 -0.089 0.000 1.069 164 F CA -1.174 56.769 58.000 -0.096 0.000 0.953 164 F CB 1.527 40.469 39.000 -0.096 0.000 1.322 164 F HN 0.014 nan 8.300 nan 0.000 0.479 165 V N 3.042 122.996 119.914 0.068 0.000 2.623 165 V HA 0.567 4.652 4.120 -0.058 0.000 0.304 165 V C -0.305 175.853 176.094 0.107 0.000 1.054 165 V CA -0.725 61.564 62.300 -0.018 0.000 0.882 165 V CB 1.628 33.404 31.823 -0.077 0.000 1.002 165 V HN 0.920 nan 8.190 nan 0.000 0.424 166 I N 2.538 123.190 120.570 0.136 0.000 2.846 166 I HA 0.819 4.954 4.170 -0.058 0.000 0.307 166 I C -1.222 174.986 176.117 0.152 0.000 1.053 166 I CA -1.026 60.414 61.300 0.234 0.000 1.050 166 I CB 2.294 40.531 38.000 0.396 0.000 1.239 166 I HN 0.402 nan 8.210 nan 0.000 0.439 167 L N 3.924 125.221 121.223 0.124 0.000 2.354 167 L HA 0.792 5.097 4.340 -0.058 0.000 0.269 167 L C -0.888 175.929 176.870 -0.088 0.000 1.005 167 L CA -0.672 54.162 54.840 -0.010 0.000 0.819 167 L CB 2.062 44.066 42.059 -0.092 0.000 1.311 167 L HN 0.970 nan 8.230 nan 0.000 0.423 168 C N 0.165 119.373 119.300 -0.154 0.000 2.931 168 C HA 0.610 5.035 4.460 -0.058 0.000 0.370 168 C C -3.035 171.836 174.990 -0.198 0.000 1.071 168 C CA -1.968 56.851 59.018 -0.331 0.000 1.266 168 C CB 1.846 29.162 27.740 -0.706 0.000 1.691 168 C HN 0.462 nan 8.230 nan 0.000 0.511 169 P HA 0.388 nan 4.420 nan 0.000 0.276 169 P C -0.211 177.053 177.300 -0.061 0.000 1.235 169 P CA 0.125 63.214 63.100 -0.018 0.000 0.772 169 P CB 0.900 32.657 31.700 0.096 0.000 0.871 170 V N 0.844 120.753 119.914 -0.009 0.000 2.789 170 V HA 0.907 4.992 4.120 -0.058 0.000 0.311 170 V C 0.182 176.329 176.094 0.088 0.000 1.073 170 V CA -0.866 61.450 62.300 0.028 0.000 0.921 170 V CB 1.734 33.601 31.823 0.073 0.000 1.009 170 V HN 0.604 nan 8.190 nan 0.000 0.426 171 G N 1.661 110.520 108.800 0.098 0.000 2.528 171 G HA2 0.661 4.586 3.960 -0.058 0.000 0.289 171 G HA3 0.661 4.586 3.960 -0.058 0.000 0.289 171 G C 0.258 175.249 174.900 0.151 0.000 1.192 171 G CA -0.382 44.785 45.100 0.112 0.000 0.921 171 G HN 1.708 nan 8.290 nan 0.000 0.512 172 A N -0.448 122.471 122.820 0.164 0.000 2.561 172 A HA 0.349 4.635 4.320 -0.058 0.000 0.234 172 A C 0.212 177.923 177.584 0.212 0.000 1.055 172 A CA -0.082 52.080 52.037 0.208 0.000 0.756 172 A CB -0.093 19.036 19.000 0.215 0.000 0.986 172 A HN 0.650 nan 8.150 nan 0.000 0.505 173 Y N 2.220 122.528 120.300 0.014 0.000 2.227 173 Y HA 0.225 4.740 4.550 -0.058 0.000 0.405 173 Y C 1.642 177.666 175.900 0.206 0.000 1.290 173 Y CA 0.286 58.304 58.100 -0.136 0.000 1.892 173 Y CB -0.251 37.845 38.460 -0.607 0.000 1.626 173 Y HN 0.890 nan 8.280 nan 0.000 0.700 174 F N -1.614 118.116 119.950 -0.366 0.000 3.139 174 F HA -0.463 4.029 4.527 -0.057 0.000 0.275 174 F C -0.973 174.752 175.800 -0.125 0.000 1.418 174 F CA 0.665 58.524 58.000 -0.235 0.000 1.635 174 F CB -2.347 36.641 39.000 -0.019 0.000 0.641 174 F HN 0.374 nan 8.300 nan 0.000 0.501 175 P HA 0.217 nan 4.420 nan 0.000 0.230 175 P C 1.225 178.566 177.300 0.068 0.000 1.168 175 P CA 1.732 64.847 63.100 0.024 0.000 0.793 175 P CB 0.905 32.542 31.700 -0.104 0.000 0.851 176 G N -0.049 108.851 108.800 0.167 0.000 3.642 176 G HA2 -0.196 3.729 3.960 -0.058 0.000 0.205 176 G HA3 -0.196 3.729 3.960 -0.058 0.000 0.205 176 G C 0.980 175.938 174.900 0.097 0.000 1.526 176 G CA -0.119 45.069 45.100 0.148 0.000 1.097 176 G HN 0.545 nan 8.290 nan 0.000 0.596 177 G N 0.838 109.651 108.800 0.023 0.000 3.591 177 G HA2 0.613 4.538 3.960 -0.058 0.000 0.282 177 G HA3 0.613 4.538 3.960 -0.058 0.000 0.282 177 G C 0.078 174.941 174.900 -0.062 0.000 1.238 177 G CA 1.717 46.812 45.100 -0.009 0.000 0.993 177 G HN 1.488 nan 8.290 nan 0.000 0.542 178 S N -1.557 114.066 115.700 -0.128 0.000 2.694 178 S HA 0.572 5.007 4.470 -0.058 0.000 0.273 178 S C -1.946 172.293 174.600 -0.601 0.000 1.180 178 S CA -0.343 57.706 58.200 -0.252 0.000 0.864 178 S CB 1.299 64.367 63.200 -0.219 0.000 1.198 178 S HN 0.278 nan 8.310 nan 0.000 0.499 179 V N 2.370 121.915 119.914 -0.615 0.000 2.525 179 V HA 0.699 4.784 4.120 -0.058 0.000 0.299 179 V C -0.403 175.358 176.094 -0.555 0.000 1.034 179 V CA -0.295 61.468 62.300 -0.895 0.000 0.863 179 V CB 1.031 32.656 31.823 -0.330 0.000 0.999 179 V HN 1.020 nan 8.190 nan 0.000 0.423 180 T N 3.229 117.456 114.554 -0.546 0.000 2.876 180 T HA 0.769 5.084 4.350 -0.058 0.000 0.289 180 T C -2.904 171.820 174.700 0.039 0.000 1.014 180 T CA -2.235 59.761 62.100 -0.173 0.000 0.986 180 T CB 2.532 71.317 68.868 -0.138 0.000 1.021 180 T HN 0.387 nan 8.240 nan 0.000 0.458 181 P HA 0.496 nan 4.420 nan 0.000 0.275 181 P C -0.653 176.720 177.300 0.122 0.000 1.266 181 P CA -0.654 62.461 63.100 0.025 0.000 0.793 181 P CB 0.534 32.095 31.700 -0.232 0.000 1.074 182 V N -3.484 116.613 119.914 0.305 0.000 2.925 182 V HA 0.662 4.747 4.120 -0.058 0.000 0.311 182 V C -0.506 175.763 176.094 0.291 0.000 1.104 182 V CA -0.658 61.813 62.300 0.285 0.000 0.954 182 V CB 1.875 33.816 31.823 0.196 0.000 1.022 182 V HN 0.371 nan 8.190 nan 0.000 0.427 183 S N 3.404 119.213 115.700 0.181 0.000 2.616 183 S HA 0.834 5.269 4.470 -0.058 0.000 0.277 183 S C -0.448 174.156 174.600 0.007 0.000 1.234 183 S CA -0.597 57.607 58.200 0.007 0.000 1.028 183 S CB 0.964 64.153 63.200 -0.017 0.000 0.988 183 S HN 0.692 nan 8.310 nan 0.000 0.522 184 L N 2.600 123.806 121.223 -0.029 0.000 2.362 184 L HA 0.603 4.909 4.340 -0.058 0.000 0.271 184 L C -0.998 175.843 176.870 -0.048 0.000 1.002 184 L CA -1.002 53.813 54.840 -0.041 0.000 0.818 184 L CB 1.513 43.547 42.059 -0.042 0.000 1.298 184 L HN 0.426 nan 8.230 nan 0.000 0.420 185 L N 2.792 123.969 121.223 -0.078 0.000 2.272 185 L HA 0.742 5.047 4.340 -0.058 0.000 0.289 185 L C -0.184 176.645 176.870 -0.069 0.000 1.032 185 L CA -0.002 54.803 54.840 -0.058 0.000 0.810 185 L CB 1.276 43.286 42.059 -0.081 0.000 1.205 185 L HN 0.679 nan 8.230 nan 0.000 0.422 186 A N 4.380 127.211 122.820 0.018 0.000 2.316 186 A HA 0.543 4.828 4.320 -0.058 0.000 0.324 186 A C -0.973 176.690 177.584 0.131 0.000 1.375 186 A CA -0.515 51.552 52.037 0.049 0.000 0.882 186 A CB 0.088 19.128 19.000 0.066 0.000 1.152 186 A HN 0.692 nan 8.150 nan 0.000 0.512 187 D N 3.906 124.374 120.400 0.114 0.000 2.505 187 D HA 0.372 4.977 4.640 -0.058 0.000 0.250 187 D C -2.147 174.158 176.300 0.009 0.000 1.164 187 D CA -1.562 52.495 54.000 0.095 0.000 0.870 187 D CB 2.343 43.291 40.800 0.246 0.000 1.160 187 D HN 0.127 nan 8.370 nan 0.000 0.549 188 P HA -0.108 nan 4.420 nan 0.000 0.220 188 P C 1.037 178.264 177.300 -0.121 0.000 1.144 188 P CA 0.875 63.891 63.100 -0.140 0.000 0.800 188 P CB 0.303 31.862 31.700 -0.234 0.000 0.772 189 A N -1.552 121.073 122.820 -0.325 0.000 2.070 189 A HA -0.109 4.176 4.320 -0.058 0.000 0.220 189 A C 0.686 177.973 177.584 -0.495 0.000 1.159 189 A CA 0.943 52.677 52.037 -0.505 0.000 0.656 189 A CB -1.232 17.283 19.000 -0.808 0.000 0.800 189 A HN 0.161 nan 8.150 nan 0.000 0.453 190 F N 0.431 120.453 119.950 0.120 0.000 2.404 190 F HA 0.496 4.986 4.527 -0.061 0.000 0.354 190 F C -0.130 175.907 175.800 0.396 0.000 1.122 190 F CA -0.936 57.208 58.000 0.240 0.000 1.080 190 F CB 1.167 40.274 39.000 0.179 0.000 1.131 190 F HN -0.101 nan 8.300 nan 0.000 0.471 191 I N 4.307 125.199 120.570 0.537 0.000 2.355 191 I HA 0.290 4.426 4.170 -0.058 0.000 0.288 191 I C 0.979 177.298 176.117 0.336 0.000 0.999 191 I CA -0.376 61.207 61.300 0.473 0.000 1.163 191 I CB 1.491 39.732 38.000 0.401 0.000 1.316 191 I HN 0.773 nan 8.210 nan 0.000 0.454 192 R N 4.554 125.097 120.500 0.070 0.000 2.075 192 R HA 0.267 4.573 4.340 -0.058 0.000 0.226 192 R C 0.386 176.463 176.300 -0.371 0.000 1.114 192 R CA 0.992 56.761 56.100 -0.551 0.000 0.972 192 R CB 0.539 30.049 30.300 -1.316 0.000 0.869 192 R HN 0.765 nan 8.270 nan 0.000 0.437 193 A N -0.642 122.028 122.820 -0.250 0.000 2.612 193 A HA 0.496 4.781 4.320 -0.058 0.000 0.293 193 A C -2.060 175.385 177.584 -0.231 0.000 1.075 193 A CA -0.846 50.895 52.037 -0.493 0.000 0.680 193 A CB 0.514 19.150 19.000 -0.608 0.000 1.279 193 A HN 0.382 nan 8.150 nan 0.000 0.411 194 W N -0.028 121.198 121.300 -0.124 0.000 2.882 194 W HA 0.704 5.376 4.660 0.020 0.000 0.345 194 W C -0.919 175.520 176.519 -0.133 0.000 1.125 194 W CA -1.320 55.981 57.345 -0.073 0.000 1.167 194 W CB 0.510 30.047 29.460 0.128 0.000 1.431 194 W HN 0.453 nan 8.180 nan 0.000 0.543 195 V N 3.323 123.304 119.914 0.111 0.000 2.673 195 V HA 0.353 4.439 4.120 -0.058 0.000 0.303 195 V C 1.225 177.425 176.094 0.175 0.000 1.046 195 V CA 1.812 64.145 62.300 0.055 0.000 1.126 195 V CB 0.271 32.164 31.823 0.117 0.000 0.934 195 V HN 1.409 nan 8.190 nan 0.000 0.487 196 G N 3.359 112.203 108.800 0.074 0.000 2.179 196 G HA2 -0.168 3.757 3.960 -0.058 0.000 0.260 196 G HA3 -0.168 3.757 3.960 -0.058 0.000 0.260 196 G C 0.558 175.545 174.900 0.145 0.000 0.977 196 G CA 0.305 45.480 45.100 0.125 0.000 0.641 196 G HN 1.292 nan 8.290 nan 0.000 0.533 197 G N -1.418 107.351 108.800 -0.051 0.000 2.666 197 G HA2 0.538 4.464 3.960 -0.058 0.000 0.207 197 G HA3 0.538 4.464 3.960 -0.058 0.000 0.207 197 G C 0.653 175.402 174.900 -0.252 0.000 1.481 197 G CA 0.709 45.567 45.100 -0.403 0.000 1.071 197 G HN 1.088 nan 8.290 nan 0.000 0.572 198 V N -0.027 119.660 119.914 -0.379 0.000 3.172 198 V HA 0.373 4.458 4.120 -0.058 0.000 0.343 198 V C 1.708 177.715 176.094 -0.146 0.000 1.429 198 V CA 0.647 62.903 62.300 -0.073 0.000 1.149 198 V CB 0.336 32.144 31.823 -0.026 0.000 1.106 198 V HN 0.828 nan 8.190 nan 0.000 0.526 199 G N 1.215 109.785 108.800 -0.384 0.000 2.679 199 G HA2 -0.174 3.751 3.960 -0.058 0.000 0.212 199 G HA3 -0.174 3.751 3.960 -0.058 0.000 0.212 199 G C 0.803 175.507 174.900 -0.327 0.000 1.137 199 G CA 0.772 45.634 45.100 -0.396 0.000 0.787 199 G HN 0.819 nan 8.290 nan 0.000 0.534 200 N N -1.628 116.850 118.700 -0.370 0.000 2.314 200 N HA 0.214 4.919 4.740 -0.058 0.000 0.200 200 N C -0.666 174.507 175.510 -0.562 0.000 1.135 200 N CA -0.422 52.349 53.050 -0.465 0.000 0.835 200 N CB 0.091 38.252 38.487 -0.542 0.000 0.989 200 N HN 0.263 nan 8.380 nan 0.000 0.478 201 Y N 0.284 120.487 120.300 -0.161 0.000 2.536 201 Y HA 0.353 4.866 4.550 -0.061 0.000 0.347 201 Y C 0.114 175.942 175.900 -0.120 0.000 1.000 201 Y CA -1.281 56.739 58.100 -0.133 0.000 1.051 201 Y CB 1.637 40.028 38.460 -0.116 0.000 1.259 201 Y HN -0.189 nan 8.280 nan 0.000 0.468 202 K N 3.211 123.615 120.400 0.006 0.000 2.333 202 K HA 0.372 4.657 4.320 -0.058 0.000 0.241 202 K C -1.378 175.141 176.600 -0.135 0.000 1.193 202 K CA 0.017 56.202 56.287 -0.171 0.000 1.142 202 K CB -0.452 31.737 32.500 -0.518 0.000 1.731 202 K HN 0.526 nan 8.250 nan 0.000 0.344 203 L N 0.242 121.558 121.223 0.155 0.000 2.317 203 L HA 0.300 4.606 4.340 -0.058 0.000 0.281 203 L C 1.733 178.883 176.870 0.468 0.000 1.024 203 L CA -0.703 54.269 54.840 0.221 0.000 0.810 203 L CB 1.595 43.718 42.059 0.105 0.000 1.240 203 L HN 0.482 nan 8.230 nan 0.000 0.427 204 G N 2.080 111.151 108.800 0.451 0.000 2.556 204 G HA2 -0.284 3.641 3.960 -0.058 0.000 0.220 204 G HA3 -0.284 3.641 3.960 -0.058 0.000 0.220 204 G C 1.401 176.518 174.900 0.361 0.000 1.156 204 G CA 1.059 46.415 45.100 0.426 0.000 0.766 204 G HN 0.933 nan 8.290 nan 0.000 0.583 205 G N 0.444 109.372 108.800 0.213 0.000 2.532 205 G HA2 -0.264 3.661 3.960 -0.058 0.000 0.222 205 G HA3 -0.264 3.661 3.960 -0.058 0.000 0.222 205 G C 1.580 176.503 174.900 0.038 0.000 1.102 205 G CA 1.134 46.309 45.100 0.124 0.000 0.742 205 G HN 0.616 nan 8.290 nan 0.000 0.577 206 N N -1.236 117.440 118.700 -0.039 0.000 2.463 206 N HA 0.040 4.745 4.740 -0.058 0.000 0.181 206 N C 1.249 176.393 175.510 -0.609 0.000 1.078 206 N CA 0.423 53.234 53.050 -0.398 0.000 0.902 206 N CB 0.022 38.133 38.487 -0.627 0.000 0.970 206 N HN 0.478 nan 8.380 nan 0.000 0.451 207 Y N -0.496 119.827 120.300 0.038 0.000 2.522 207 Y HA 0.310 4.828 4.550 -0.053 0.000 0.277 207 Y C 2.462 178.392 175.900 0.050 0.000 1.104 207 Y CA -0.057 58.069 58.100 0.044 0.000 1.260 207 Y CB -0.642 37.862 38.460 0.074 0.000 1.151 207 Y HN -0.074 nan 8.280 nan 0.000 0.539 208 G N 1.877 110.783 108.800 0.176 0.000 2.513 208 G HA2 -0.242 3.683 3.960 -0.058 0.000 0.219 208 G HA3 -0.242 3.683 3.960 -0.058 0.000 0.219 208 G C -0.599 174.363 174.900 0.104 0.000 1.160 208 G CA 1.132 46.307 45.100 0.125 0.000 0.767 208 G HN 0.296 nan 8.290 nan 0.000 0.571 209 P HA -0.035 nan 4.420 nan 0.000 0.222 209 P C 2.095 179.474 177.300 0.132 0.000 1.147 209 P CA 1.818 64.979 63.100 0.102 0.000 0.790 209 P CB -0.212 31.543 31.700 0.092 0.000 0.780 210 T N -4.349 110.282 114.554 0.129 0.000 3.055 210 T HA -0.027 4.289 4.350 -0.058 0.000 0.265 210 T C 1.717 176.522 174.700 0.175 0.000 1.111 210 T CA 0.445 62.683 62.100 0.231 0.000 1.118 210 T CB -1.262 67.763 68.868 0.261 0.000 0.909 210 T HN -0.131 nan 8.240 nan 0.000 0.501 211 V N 1.642 121.632 119.914 0.127 0.000 2.255 211 V HA -0.136 3.950 4.120 -0.058 0.000 0.247 211 V C 2.564 178.687 176.094 0.049 0.000 1.051 211 V CA 1.895 64.248 62.300 0.087 0.000 1.018 211 V CB -0.977 30.892 31.823 0.077 0.000 0.641 211 V HN 0.459 nan 8.190 nan 0.000 0.445 212 L N 0.073 121.325 121.223 0.048 0.000 2.042 212 L HA -0.142 4.163 4.340 -0.058 0.000 0.210 212 L C 2.334 179.166 176.870 -0.063 0.000 1.076 212 L CA 1.906 56.757 54.840 0.017 0.000 0.749 212 L CB -0.466 41.623 42.059 0.050 0.000 0.893 212 L HN 0.149 nan 8.230 nan 0.000 0.432 213 V N -0.457 119.390 119.914 -0.113 0.000 2.490 213 V HA -0.288 3.797 4.120 -0.058 0.000 0.250 213 V C 2.546 178.457 176.094 -0.306 0.000 1.061 213 V CA 1.745 63.809 62.300 -0.393 0.000 1.064 213 V CB -0.747 30.816 31.823 -0.434 0.000 0.670 213 V HN 0.620 nan 8.190 nan 0.000 0.461 214 Q N -0.038 119.687 119.800 -0.125 0.000 2.119 214 Q HA -0.185 4.121 4.340 -0.058 0.000 0.201 214 Q C 2.226 178.182 176.000 -0.073 0.000 0.972 214 Q CA 1.640 57.394 55.803 -0.082 0.000 0.847 214 Q CB -0.265 28.478 28.738 0.007 0.000 0.903 214 Q HN 0.583 nan 8.270 nan 0.000 0.433 215 Q N 0.007 119.774 119.800 -0.055 0.000 2.079 215 Q HA -0.159 4.146 4.340 -0.058 0.000 0.200 215 Q C 1.892 177.861 176.000 -0.052 0.000 0.974 215 Q CA 1.549 57.331 55.803 -0.035 0.000 0.840 215 Q CB -0.174 28.555 28.738 -0.014 0.000 0.898 215 Q HN 0.441 nan 8.270 nan 0.000 0.430 216 E N 1.005 121.150 120.200 -0.093 0.000 2.153 216 E HA -0.105 4.210 4.350 -0.058 0.000 0.194 216 E C 1.679 178.226 176.600 -0.088 0.000 0.988 216 E CA 1.257 57.604 56.400 -0.087 0.000 0.811 216 E CB -0.158 29.453 29.700 -0.148 0.000 0.746 216 E HN 0.292 nan 8.360 nan 0.000 0.466 217 A N 0.301 123.044 122.820 -0.129 0.000 1.872 217 A HA -0.064 4.221 4.320 -0.058 0.000 0.214 217 A C 2.304 179.859 177.584 -0.049 0.000 1.187 217 A CA 1.234 53.210 52.037 -0.101 0.000 0.614 217 A CB -0.730 18.189 19.000 -0.135 0.000 0.826 217 A HN 0.320 nan 8.150 nan 0.000 0.442 218 L N -0.017 121.182 121.223 -0.039 0.000 2.042 218 L HA -0.261 4.045 4.340 -0.058 0.000 0.210 218 L C 2.566 179.431 176.870 -0.007 0.000 1.076 218 L CA 2.119 56.950 54.840 -0.015 0.000 0.749 218 L CB -0.493 41.561 42.059 -0.009 0.000 0.893 218 L HN 0.630 nan 8.230 nan 0.000 0.432 219 K N -0.164 120.231 120.400 -0.009 0.000 2.442 219 K HA -0.168 4.117 4.320 -0.058 0.000 0.198 219 K C 2.024 178.627 176.600 0.004 0.000 1.042 219 K CA 1.062 57.349 56.287 0.001 0.000 0.958 219 K CB -0.050 32.452 32.500 0.004 0.000 0.766 219 K HN -0.014 nan 8.250 nan 0.000 0.474 220 R N 0.082 120.582 120.500 -0.001 0.000 2.312 220 R HA 0.189 4.494 4.340 -0.058 0.000 0.205 220 R C 0.325 176.629 176.300 0.005 0.000 0.904 220 R CA 0.787 56.890 56.100 0.005 0.000 1.052 220 R CB 0.433 30.735 30.300 0.004 0.000 1.014 220 R HN 0.497 nan 8.270 nan 0.000 0.503 221 G N -0.444 108.359 108.800 0.005 0.000 2.164 221 G HA2 -0.214 3.711 3.960 -0.058 0.000 0.212 221 G HA3 -0.214 3.711 3.960 -0.058 0.000 0.212 221 G C -0.274 174.634 174.900 0.013 0.000 1.031 221 G CA -0.055 45.052 45.100 0.012 0.000 0.730 221 G HN 0.288 nan 8.290 nan 0.000 0.501 222 C N -0.954 118.348 119.300 0.003 0.000 2.712 222 C HA 0.663 5.088 4.460 -0.058 0.000 0.308 222 C C 1.319 176.313 174.990 0.005 0.000 1.201 222 C CA -0.568 58.451 59.018 0.002 0.000 1.554 222 C CB 2.011 29.738 27.740 -0.021 0.000 2.117 222 C HN 0.512 nan 8.230 nan 0.000 0.480 223 E N -0.053 120.164 120.200 0.027 0.000 2.230 223 E HA 0.028 4.343 4.350 -0.058 0.000 0.192 223 E C 0.623 177.234 176.600 0.018 0.000 0.987 223 E CA 1.031 57.451 56.400 0.034 0.000 0.841 223 E CB 0.191 29.933 29.700 0.069 0.000 0.783 223 E HN 0.555 nan 8.360 nan 0.000 0.481 224 Q N -0.621 119.179 119.800 0.000 0.000 2.544 224 Q HA 0.463 4.768 4.340 -0.058 0.000 0.291 224 Q C -0.964 174.971 176.000 -0.110 0.000 1.068 224 Q CA -0.895 54.893 55.803 -0.025 0.000 0.785 224 Q CB 2.386 31.135 28.738 0.018 0.000 1.481 224 Q HN -0.113 nan 8.270 nan 0.000 0.430 225 V N 1.810 121.611 119.914 -0.189 0.000 2.435 225 V HA 0.312 4.397 4.120 -0.058 0.000 0.290 225 V C -0.570 175.237 176.094 -0.480 0.000 1.030 225 V CA -0.764 61.274 62.300 -0.437 0.000 0.881 225 V CB 1.506 32.850 31.823 -0.799 0.000 0.983 225 V HN 0.535 nan 8.190 nan 0.000 0.445 226 L N 5.931 126.923 121.223 -0.386 0.000 2.255 226 L HA 0.535 4.840 4.340 -0.058 0.000 0.289 226 L C -0.885 175.825 176.870 -0.266 0.000 1.046 226 L CA -0.353 54.350 54.840 -0.230 0.000 0.816 226 L CB 0.507 42.498 42.059 -0.113 0.000 1.197 226 L HN 0.632 nan 8.230 nan 0.000 0.427 227 W N 6.635 127.954 121.300 0.031 0.000 2.388 227 W HA 0.468 5.094 4.660 -0.056 0.000 0.308 227 W C -0.439 176.119 176.519 0.065 0.000 1.263 227 W CA -0.329 57.053 57.345 0.061 0.000 1.286 227 W CB 0.315 29.799 29.460 0.040 0.000 1.294 227 W HN 0.338 nan 8.180 nan 0.000 0.493 228 L N 3.983 125.375 121.223 0.281 0.000 2.334 228 L HA 0.540 4.845 4.340 -0.058 0.000 0.275 228 L C -0.728 176.337 176.870 0.325 0.000 1.036 228 L CA -1.381 53.587 54.840 0.212 0.000 0.807 228 L CB 1.023 43.119 42.059 0.062 0.000 1.231 228 L HN 0.330 nan 8.230 nan 0.000 0.438 229 Y N 0.996 121.387 120.300 0.153 0.000 2.477 229 Y HA 0.679 5.189 4.550 -0.066 0.000 0.347 229 Y C 0.256 176.250 175.900 0.157 0.000 0.981 229 Y CA -0.077 58.115 58.100 0.154 0.000 1.033 229 Y CB 2.087 40.616 38.460 0.116 0.000 1.245 229 Y HN 0.759 nan 8.280 nan 0.000 0.455 230 G N 5.071 113.495 108.800 -0.627 0.000 2.787 230 G HA2 -0.189 3.736 3.960 -0.058 0.000 0.685 230 G HA3 -0.189 3.736 3.960 -0.058 0.000 0.685 230 G C -2.441 172.405 174.900 -0.091 0.000 1.437 230 G CA -0.568 44.279 45.100 -0.420 0.000 0.872 230 G HN 0.527 nan 8.290 nan 0.000 0.566 231 P HA 0.038 nan 4.420 nan 0.000 0.220 231 P C 1.150 178.338 177.300 -0.188 0.000 1.148 231 P CA 1.723 64.758 63.100 -0.109 0.000 0.803 231 P CB -0.022 31.621 31.700 -0.095 0.000 0.782 232 D N -2.770 117.575 120.400 -0.091 0.000 2.328 232 D HA -0.081 4.524 4.640 -0.058 0.000 0.226 232 D C -0.234 176.090 176.300 0.041 0.000 1.066 232 D CA -0.307 53.656 54.000 -0.062 0.000 0.861 232 D CB -1.722 39.076 40.800 -0.003 0.000 0.912 232 D HN 0.308 nan 8.370 nan 0.000 0.521 233 H N 0.415 119.508 119.070 0.037 0.000 2.496 233 H HA -0.180 4.340 4.556 -0.059 0.000 0.323 233 H C -0.232 175.122 175.328 0.043 0.000 1.054 233 H CA 0.206 56.288 56.048 0.058 0.000 1.095 233 H CB -1.335 28.482 29.762 0.092 0.000 1.595 233 H HN 0.524 nan 8.280 nan 0.000 0.388 234 Q N 0.722 120.631 119.800 0.182 0.000 2.259 234 Q HA 0.429 4.734 4.340 -0.058 0.000 0.249 234 Q C -0.349 175.720 176.000 0.115 0.000 0.914 234 Q CA -0.988 54.893 55.803 0.130 0.000 0.904 234 Q CB 1.561 30.379 28.738 0.133 0.000 1.213 234 Q HN 0.153 nan 8.270 nan 0.000 0.428 235 L N 2.888 124.139 121.223 0.047 0.000 2.367 235 L HA 0.124 4.429 4.340 -0.058 0.000 0.275 235 L C 1.329 178.211 176.870 0.019 0.000 1.129 235 L CA 0.684 55.535 54.840 0.018 0.000 0.839 235 L CB 1.000 43.029 42.059 -0.050 0.000 1.133 235 L HN 1.073 nan 8.230 nan 0.000 0.453 236 T N -1.293 113.294 114.554 0.055 0.000 3.221 236 T HA 0.369 4.685 4.350 -0.058 0.000 0.250 236 T C 0.441 175.143 174.700 0.003 0.000 0.988 236 T CA -0.187 61.923 62.100 0.016 0.000 1.163 236 T CB 0.441 69.328 68.868 0.033 0.000 1.098 236 T HN 0.455 nan 8.240 nan 0.000 0.422 237 E N -0.091 120.175 120.200 0.110 0.000 2.449 237 E HA 0.634 4.950 4.350 -0.058 0.000 0.278 237 E C -1.873 174.877 176.600 0.250 0.000 0.992 237 E CA -0.959 55.522 56.400 0.135 0.000 0.807 237 E CB 3.011 32.772 29.700 0.100 0.000 1.350 237 E HN 0.092 nan 8.360 nan 0.000 0.462 238 V N 1.681 121.713 119.914 0.196 0.000 2.409 238 V HA 0.435 4.520 4.120 -0.058 0.000 0.290 238 V C 0.776 176.994 176.094 0.207 0.000 1.017 238 V CA 0.368 62.760 62.300 0.153 0.000 0.841 238 V CB 0.467 32.334 31.823 0.074 0.000 1.003 238 V HN 1.037 nan 8.190 nan 0.000 0.426 239 G N 5.330 114.296 108.800 0.277 0.000 2.672 239 G HA2 -0.363 3.562 3.960 -0.058 0.000 0.332 239 G HA3 -0.363 3.562 3.960 -0.058 0.000 0.332 239 G C 0.836 175.942 174.900 0.343 0.000 1.213 239 G CA 1.107 46.400 45.100 0.321 0.000 0.980 239 G HN 1.494 nan 8.290 nan 0.000 0.548 240 T N -1.817 112.861 114.554 0.207 0.000 3.266 240 T HA 0.716 5.032 4.350 -0.058 0.000 0.278 240 T C 0.388 175.151 174.700 0.106 0.000 1.010 240 T CA 0.461 62.673 62.100 0.188 0.000 0.909 240 T CB -0.135 68.853 68.868 0.200 0.000 1.122 240 T HN 0.564 nan 8.240 nan 0.000 0.536 241 M N 1.332 120.987 119.600 0.091 0.000 2.591 241 M HA 0.486 4.932 4.480 -0.058 0.000 0.306 241 M C -0.483 175.852 176.300 0.058 0.000 1.190 241 M CA -0.968 54.365 55.300 0.056 0.000 0.889 241 M CB 1.792 34.413 32.600 0.036 0.000 1.728 241 M HN -0.075 nan 8.290 nan 0.000 0.458 242 N N 1.153 119.885 118.700 0.053 0.000 2.503 242 N HA 0.398 5.104 4.740 -0.058 0.000 0.267 242 N C -1.297 174.226 175.510 0.022 0.000 1.214 242 N CA -0.184 52.871 53.050 0.008 0.000 0.959 242 N CB 1.351 39.847 38.487 0.015 0.000 1.142 242 N HN 0.465 nan 8.380 nan 0.000 0.455 243 I N 1.379 121.874 120.570 -0.124 0.000 2.412 243 I HA 0.455 4.590 4.170 -0.058 0.000 0.296 243 I C -1.350 174.525 176.117 -0.403 0.000 0.987 243 I CA -0.418 60.788 61.300 -0.158 0.000 1.180 243 I CB 0.490 38.406 38.000 -0.141 0.000 1.340 243 I HN 0.258 nan 8.210 nan 0.000 0.455 244 F N 5.612 125.235 119.950 -0.545 0.000 2.563 244 F HA 0.698 5.191 4.527 -0.057 0.000 0.316 244 F C -0.570 174.807 175.800 -0.706 0.000 1.076 244 F CA -0.752 56.822 58.000 -0.710 0.000 0.921 244 F CB 2.142 40.432 39.000 -1.184 0.000 1.209 244 F HN 0.043 nan 8.300 nan 0.000 0.462 245 V N 2.771 122.461 119.914 -0.372 0.000 2.531 245 V HA 0.283 4.369 4.120 -0.058 0.000 0.301 245 V C -1.580 174.342 176.094 -0.286 0.000 1.034 245 V CA -0.961 61.075 62.300 -0.439 0.000 0.865 245 V CB 1.824 33.149 31.823 -0.830 0.000 0.995 245 V HN 0.555 nan 8.190 nan 0.000 0.424 246 Y N 7.181 127.354 120.300 -0.211 0.000 2.356 246 Y HA 0.742 5.257 4.550 -0.058 0.000 0.334 246 Y C -0.861 175.082 175.900 0.072 0.000 0.958 246 Y CA -1.426 56.645 58.100 -0.048 0.000 1.196 246 Y CB 1.027 39.543 38.460 0.093 0.000 1.137 246 Y HN 0.790 nan 8.280 nan 0.000 0.485 247 W N 2.466 123.662 121.300 -0.175 0.000 2.874 247 W HA 0.624 5.249 4.660 -0.058 0.000 0.403 247 W C -1.936 174.482 176.519 -0.168 0.000 1.144 247 W CA -1.669 55.556 57.345 -0.200 0.000 1.175 247 W CB 0.281 29.712 29.460 -0.048 0.000 1.483 247 W HN 0.228 nan 8.180 nan 0.000 0.591 248 T N 2.160 116.750 114.554 0.061 0.000 2.753 248 T HA 0.207 4.522 4.350 -0.058 0.000 0.297 248 T C -0.163 174.337 174.700 -0.333 0.000 0.981 248 T CA -0.159 61.891 62.100 -0.084 0.000 0.956 248 T CB -0.244 68.576 68.868 -0.079 0.000 0.936 248 T HN 0.463 nan 8.240 nan 0.000 0.463 249 H N 2.080 120.859 119.070 -0.484 0.000 2.660 249 H HA 0.081 4.602 4.556 -0.058 0.000 0.374 249 H C 1.291 176.378 175.328 -0.401 0.000 1.291 249 H CA -0.229 55.417 56.048 -0.670 0.000 1.437 249 H CB 0.869 30.435 29.762 -0.328 0.000 1.509 249 H HN 0.671 nan 8.280 nan 0.000 0.614 250 E N 0.005 119.659 120.200 -0.910 0.000 2.136 250 E HA -0.247 4.069 4.350 -0.058 0.000 0.202 250 E C 1.092 177.447 176.600 -0.409 0.000 1.019 250 E CA 2.079 58.093 56.400 -0.643 0.000 0.819 250 E CB -0.068 29.198 29.700 -0.723 0.000 0.739 250 E HN 0.629 nan 8.360 nan 0.000 0.458 251 D N -1.215 118.943 120.400 -0.403 0.000 2.332 251 D HA 0.020 4.626 4.640 -0.058 0.000 0.244 251 D C 1.026 177.268 176.300 -0.097 0.000 1.136 251 D CA 0.746 54.639 54.000 -0.177 0.000 0.884 251 D CB -0.295 40.449 40.800 -0.093 0.000 0.906 251 D HN 0.272 nan 8.370 nan 0.000 0.520 252 G N -0.747 107.984 108.800 -0.116 0.000 2.155 252 G HA2 -0.260 3.666 3.960 -0.058 0.000 0.257 252 G HA3 -0.260 3.666 3.960 -0.058 0.000 0.257 252 G C 0.106 174.996 174.900 -0.016 0.000 0.983 252 G CA 0.412 45.474 45.100 -0.064 0.000 0.676 252 G HN 0.420 nan 8.290 nan 0.000 0.528 253 V N 0.745 120.667 119.914 0.014 0.000 2.547 253 V HA 0.667 4.753 4.120 -0.058 0.000 0.299 253 V C 0.513 176.667 176.094 0.100 0.000 1.040 253 V CA -0.954 61.391 62.300 0.075 0.000 0.913 253 V CB 1.791 33.682 31.823 0.114 0.000 0.992 253 V HN 0.382 nan 8.190 nan 0.000 0.449 254 L N 5.501 126.795 121.223 0.119 0.000 2.313 254 L HA 0.512 4.817 4.340 -0.058 0.000 0.282 254 L C 0.076 177.087 176.870 0.234 0.000 1.092 254 L CA 0.702 55.609 54.840 0.111 0.000 0.831 254 L CB 0.249 42.354 42.059 0.077 0.000 1.159 254 L HN 0.929 nan 8.230 nan 0.000 0.442 255 E N 3.941 124.305 120.200 0.274 0.000 2.449 255 E HA 0.605 4.920 4.350 -0.058 0.000 0.278 255 E C -1.772 175.064 176.600 0.393 0.000 0.992 255 E CA -1.103 55.529 56.400 0.386 0.000 0.807 255 E CB 1.557 31.483 29.700 0.376 0.000 1.350 255 E HN 0.382 nan 8.360 nan 0.000 0.462 256 L N 1.512 122.986 121.223 0.420 0.000 2.349 256 L HA 0.660 4.966 4.340 -0.058 0.000 0.278 256 L C -1.630 175.390 176.870 0.249 0.000 0.996 256 L CA -0.806 54.255 54.840 0.368 0.000 0.825 256 L CB 1.699 44.062 42.059 0.507 0.000 1.243 256 L HN 0.559 nan 8.230 nan 0.000 0.412 257 V N 4.599 124.539 119.914 0.043 0.000 2.735 257 V HA 0.815 4.901 4.120 -0.058 0.000 0.310 257 V C -0.748 175.197 176.094 -0.248 0.000 1.061 257 V CA 0.096 62.358 62.300 -0.064 0.000 0.913 257 V CB 2.328 34.098 31.823 -0.087 0.000 1.005 257 V HN 0.956 nan 8.190 nan 0.000 0.428 258 T N 6.598 120.959 114.554 -0.321 0.000 2.909 258 T HA 0.658 4.973 4.350 -0.058 0.000 0.299 258 T C -3.006 171.485 174.700 -0.349 0.000 1.073 258 T CA -1.783 59.971 62.100 -0.577 0.000 0.999 258 T CB 2.219 70.409 68.868 -1.131 0.000 1.098 258 T HN 0.564 nan 8.240 nan 0.000 0.477 259 P HA 0.246 nan 4.420 nan 0.000 0.267 259 P C -2.523 174.672 177.300 -0.176 0.000 1.200 259 P CA -0.785 62.199 63.100 -0.193 0.000 0.772 259 P CB -0.085 31.514 31.700 -0.168 0.000 0.855 260 P HA 0.176 nan 4.420 nan 0.000 0.276 260 P C -0.579 176.654 177.300 -0.111 0.000 1.252 260 P CA -0.166 62.875 63.100 -0.099 0.000 0.802 260 P CB 0.475 32.138 31.700 -0.061 0.000 1.035 261 L N 2.261 123.420 121.223 -0.107 0.000 2.387 261 L HA 0.198 4.503 4.340 -0.058 0.000 0.267 261 L C 0.868 177.669 176.870 -0.115 0.000 1.197 261 L CA -0.027 54.739 54.840 -0.125 0.000 1.070 261 L CB -0.885 41.100 42.059 -0.123 0.000 1.349 261 L HN 0.408 nan 8.230 nan 0.000 0.422 262 N N 0.407 119.036 118.700 -0.120 0.000 2.230 262 N HA 0.182 4.887 4.740 -0.058 0.000 0.202 262 N C 0.983 176.412 175.510 -0.136 0.000 1.119 262 N CA 0.380 53.370 53.050 -0.101 0.000 0.851 262 N CB 1.151 39.598 38.487 -0.067 0.000 0.990 262 N HN 0.519 nan 8.380 nan 0.000 0.497 263 G N -0.195 108.493 108.800 -0.188 0.000 2.491 263 G HA2 -0.293 3.633 3.960 -0.058 0.000 0.203 263 G HA3 -0.293 3.633 3.960 -0.058 0.000 0.203 263 G C 0.617 175.336 174.900 -0.301 0.000 1.052 263 G CA 0.072 45.033 45.100 -0.231 0.000 0.675 263 G HN 0.760 nan 8.290 nan 0.000 0.504 264 V N -0.574 119.143 119.914 -0.327 0.000 3.620 264 V HA 0.714 4.799 4.120 -0.058 0.000 0.286 264 V C 0.459 176.362 176.094 -0.318 0.000 1.288 264 V CA 0.029 62.090 62.300 -0.399 0.000 1.178 264 V CB -0.222 31.254 31.823 -0.578 0.000 0.986 264 V HN 0.323 nan 8.190 nan 0.000 0.431 265 I N 1.324 121.733 120.570 -0.268 0.000 2.498 265 I HA 0.430 4.566 4.170 -0.058 0.000 0.290 265 I C -0.442 175.542 176.117 -0.223 0.000 1.032 265 I CA -0.801 60.367 61.300 -0.221 0.000 1.073 265 I CB 1.972 39.861 38.000 -0.184 0.000 1.251 265 I HN 0.020 nan 8.210 nan 0.000 0.426 266 L N 8.965 130.073 121.223 -0.192 0.000 2.360 266 L HA 0.416 4.721 4.340 -0.058 0.000 0.276 266 L C -2.187 174.598 176.870 -0.141 0.000 1.121 266 L CA -1.581 53.156 54.840 -0.171 0.000 0.845 266 L CB 0.725 42.718 42.059 -0.112 0.000 1.143 266 L HN 0.352 nan 8.230 nan 0.000 0.452 267 P HA 0.090 nan 4.420 nan 0.000 0.264 267 P C 0.146 177.395 177.300 -0.086 0.000 1.537 267 P CA -0.102 62.926 63.100 -0.121 0.000 1.189 267 P CB 0.084 31.704 31.700 -0.133 0.000 1.687 268 G N 1.942 110.705 108.800 -0.061 0.000 2.441 268 G HA2 0.115 4.041 3.960 -0.058 0.000 0.243 268 G HA3 0.115 4.041 3.960 -0.058 0.000 0.243 268 G C 1.229 176.112 174.900 -0.028 0.000 1.281 268 G CA -0.495 44.587 45.100 -0.029 0.000 0.854 268 G HN 0.205 nan 8.290 nan 0.000 0.560 269 V N 2.487 122.388 119.914 -0.022 0.000 2.407 269 V HA -0.132 3.953 4.120 -0.058 0.000 0.245 269 V C 2.899 178.989 176.094 -0.008 0.000 1.041 269 V CA 1.262 63.541 62.300 -0.034 0.000 1.040 269 V CB -0.330 31.487 31.823 -0.010 0.000 0.671 269 V HN 0.539 nan 8.190 nan 0.000 0.455 270 V N 0.465 120.396 119.914 0.029 0.000 2.427 270 V HA -0.240 3.845 4.120 -0.058 0.000 0.248 270 V C 2.552 178.632 176.094 -0.023 0.000 1.051 270 V CA 2.255 64.555 62.300 -0.001 0.000 1.048 270 V CB -0.871 30.924 31.823 -0.046 0.000 0.666 270 V HN 0.536 nan 8.190 nan 0.000 0.456 271 R N 0.296 120.833 120.500 0.061 0.000 2.083 271 R HA -0.284 4.022 4.340 -0.058 0.000 0.237 271 R C 2.385 178.771 176.300 0.144 0.000 1.137 271 R CA 2.342 58.573 56.100 0.218 0.000 0.951 271 R CB -0.307 30.085 30.300 0.152 0.000 0.851 271 R HN 0.472 nan 8.270 nan 0.000 0.434 272 Q N 0.365 120.175 119.800 0.017 0.000 2.119 272 Q HA -0.043 4.262 4.340 -0.058 0.000 0.201 272 Q C 1.906 177.864 176.000 -0.071 0.000 0.972 272 Q CA 2.290 58.076 55.803 -0.028 0.000 0.847 272 Q CB -0.055 28.634 28.738 -0.083 0.000 0.903 272 Q HN 0.344 nan 8.270 nan 0.000 0.433 273 S N -0.165 115.438 115.700 -0.161 0.000 2.402 273 S HA -0.028 4.408 4.470 -0.058 0.000 0.229 273 S C 1.722 176.292 174.600 -0.050 0.000 1.021 273 S CA 0.891 58.943 58.200 -0.247 0.000 0.974 273 S CB -0.163 62.842 63.200 -0.325 0.000 0.800 273 S HN 0.362 nan 8.310 nan 0.000 0.484 274 L N 0.619 121.738 121.223 -0.173 0.000 2.044 274 L HA -0.044 4.261 4.340 -0.058 0.000 0.205 274 L C 2.102 178.901 176.870 -0.119 0.000 1.075 274 L CA 0.591 55.186 54.840 -0.409 0.000 0.747 274 L CB -0.554 40.998 42.059 -0.845 0.000 0.903 274 L HN 0.270 nan 8.230 nan 0.000 0.435 275 L N 0.014 121.267 121.223 0.049 0.000 2.012 275 L HA -0.244 4.061 4.340 -0.058 0.000 0.210 275 L C 2.316 179.223 176.870 0.061 0.000 1.073 275 L CA 1.777 56.690 54.840 0.121 0.000 0.748 275 L CB -1.292 40.845 42.059 0.130 0.000 0.891 275 L HN 0.271 nan 8.230 nan 0.000 0.431 276 D N -1.156 119.290 120.400 0.077 0.000 2.084 276 D HA -0.239 4.366 4.640 -0.058 0.000 0.194 276 D C 2.310 178.628 176.300 0.031 0.000 0.990 276 D CA 1.181 55.252 54.000 0.117 0.000 0.826 276 D CB -0.139 40.840 40.800 0.299 0.000 0.971 276 D HN 0.252 nan 8.370 nan 0.000 0.453 277 M N 0.474 120.089 119.600 0.025 0.000 2.117 277 M HA -0.167 4.278 4.480 -0.058 0.000 0.262 277 M C 1.992 177.824 176.300 -0.780 0.000 1.065 277 M CA 1.756 56.903 55.300 -0.255 0.000 1.114 277 M CB 0.088 32.642 32.600 -0.078 0.000 1.361 277 M HN 0.016 nan 8.290 nan 0.000 0.408 278 A N -0.287 122.234 122.820 -0.498 0.000 1.930 278 A HA -0.187 4.098 4.320 -0.058 0.000 0.217 278 A C 1.893 179.281 177.584 -0.327 0.000 1.175 278 A CA 1.514 53.246 52.037 -0.509 0.000 0.627 278 A CB -0.675 18.371 19.000 0.077 0.000 0.815 278 A HN 0.689 nan 8.150 nan 0.000 0.443 279 Q N -0.832 118.871 119.800 -0.161 0.000 2.167 279 Q HA -0.115 4.190 4.340 -0.058 0.000 0.202 279 Q C 2.038 177.984 176.000 -0.091 0.000 0.970 279 Q CA 1.745 57.499 55.803 -0.081 0.000 0.855 279 Q CB -0.397 28.334 28.738 -0.012 0.000 0.911 279 Q HN 0.640 nan 8.270 nan 0.000 0.438 280 T N 0.142 114.609 114.554 -0.145 0.000 2.788 280 T HA -0.140 4.176 4.350 -0.058 0.000 0.268 280 T C 1.078 175.794 174.700 0.026 0.000 1.044 280 T CA 0.923 62.976 62.100 -0.078 0.000 1.139 280 T CB -0.165 68.641 68.868 -0.103 0.000 0.867 280 T HN 0.414 nan 8.240 nan 0.000 0.454 281 W N 0.977 122.233 121.300 -0.074 0.000 2.425 281 W HA 0.235 4.861 4.660 -0.057 0.000 0.277 281 W C 1.963 178.397 176.519 -0.142 0.000 1.231 281 W CA 0.494 57.769 57.345 -0.117 0.000 1.248 281 W CB -1.383 27.968 29.460 -0.181 0.000 1.117 281 W HN 0.444 nan 8.180 nan 0.000 0.568 282 G N 1.006 109.828 108.800 0.036 0.000 2.341 282 G HA2 -0.356 3.569 3.960 -0.058 0.000 0.292 282 G HA3 -0.356 3.569 3.960 -0.058 0.000 0.292 282 G C 0.813 175.699 174.900 -0.023 0.000 1.021 282 G CA 0.817 45.910 45.100 -0.011 0.000 0.905 282 G HN 0.433 nan 8.290 nan 0.000 0.508 283 E N -1.577 118.547 120.200 -0.127 0.000 2.415 283 E HA 0.368 4.683 4.350 -0.058 0.000 0.197 283 E C 0.665 177.324 176.600 0.099 0.000 1.007 283 E CA 0.661 57.040 56.400 -0.036 0.000 0.890 283 E CB 0.288 29.993 29.700 0.008 0.000 0.891 283 E HN 0.824 nan 8.360 nan 0.000 0.496 284 F N -2.253 117.827 119.950 0.215 0.000 2.773 284 F HA 0.415 4.907 4.527 -0.058 0.000 0.314 284 F C -0.813 175.113 175.800 0.209 0.000 1.160 284 F CA -1.577 56.554 58.000 0.218 0.000 0.920 284 F CB 0.799 39.973 39.000 0.290 0.000 1.323 284 F HN -0.427 nan 8.300 nan 0.000 0.457 285 R N 1.556 122.351 120.500 0.491 0.000 2.449 285 R HA 0.533 4.839 4.340 -0.058 0.000 0.296 285 R C -1.631 174.938 176.300 0.447 0.000 1.047 285 R CA -0.164 56.149 56.100 0.354 0.000 1.018 285 R CB 0.814 31.280 30.300 0.278 0.000 0.962 285 R HN 0.659 nan 8.270 nan 0.000 0.428 286 V N 6.617 126.715 119.914 0.307 0.000 2.350 286 V HA 0.324 4.409 4.120 -0.058 0.000 0.285 286 V C -0.162 176.050 176.094 0.198 0.000 1.014 286 V CA -0.564 61.918 62.300 0.304 0.000 0.831 286 V CB 1.285 33.251 31.823 0.238 0.000 1.000 286 V HN 0.645 nan 8.190 nan 0.000 0.433 287 V N 1.794 121.815 119.914 0.178 0.000 3.078 287 V HA 0.733 4.818 4.120 -0.058 0.000 0.311 287 V C -0.776 175.344 176.094 0.043 0.000 1.138 287 V CA -0.925 61.437 62.300 0.102 0.000 1.007 287 V CB 2.498 34.379 31.823 0.095 0.000 1.045 287 V HN 0.761 nan 8.190 nan 0.000 0.432 288 E N 2.137 122.343 120.200 0.010 0.000 2.145 288 E HA 0.749 5.065 4.350 -0.058 0.000 0.270 288 E C -0.615 175.967 176.600 -0.031 0.000 0.906 288 E CA -0.593 55.781 56.400 -0.044 0.000 0.761 288 E CB 2.087 31.758 29.700 -0.048 0.000 1.116 288 E HN 0.709 nan 8.360 nan 0.000 0.408 289 R N 1.903 122.374 120.500 -0.049 0.000 2.664 289 R HA 0.191 4.496 4.340 -0.058 0.000 0.260 289 R C -1.121 175.162 176.300 -0.028 0.000 1.062 289 R CA -0.502 55.585 56.100 -0.021 0.000 0.902 289 R CB 1.383 31.687 30.300 0.006 0.000 1.258 289 R HN 0.427 nan 8.270 nan 0.000 0.465 290 T N 3.869 118.423 114.554 -0.000 0.000 2.946 290 T HA 0.201 4.516 4.350 -0.058 0.000 0.312 290 T C 0.176 174.896 174.700 0.033 0.000 1.066 290 T CA 0.523 62.631 62.100 0.014 0.000 1.138 290 T CB -0.026 68.868 68.868 0.042 0.000 1.014 290 T HN 0.293 nan 8.240 nan 0.000 0.544 291 I N 2.777 123.362 120.570 0.024 0.000 2.533 291 I HA 0.368 4.503 4.170 -0.058 0.000 0.290 291 I C 0.419 176.572 176.117 0.059 0.000 1.056 291 I CA -0.928 60.402 61.300 0.050 0.000 1.057 291 I CB 2.288 40.259 38.000 -0.049 0.000 1.240 291 I HN 0.642 nan 8.210 nan 0.000 0.423 292 T N 2.106 116.718 114.554 0.097 0.000 2.940 292 T HA 0.386 4.701 4.350 -0.058 0.000 0.288 292 T C 1.030 175.764 174.700 0.057 0.000 1.033 292 T CA -0.894 61.253 62.100 0.079 0.000 1.033 292 T CB 1.950 70.868 68.868 0.084 0.000 1.079 292 T HN 0.355 nan 8.240 nan 0.000 0.496 293 M N 1.318 120.923 119.600 0.009 0.000 2.106 293 M HA -0.104 4.342 4.480 -0.058 0.000 0.259 293 M C 2.199 178.498 176.300 -0.002 0.000 1.068 293 M CA 1.931 57.169 55.300 -0.104 0.000 1.100 293 M CB -1.229 31.179 32.600 -0.320 0.000 1.351 293 M HN 0.834 nan 8.290 nan 0.000 0.404 294 K N -0.393 120.044 120.400 0.063 0.000 2.063 294 K HA -0.205 4.080 4.320 -0.058 0.000 0.208 294 K C 1.935 178.589 176.600 0.089 0.000 1.048 294 K CA 1.395 57.731 56.287 0.083 0.000 0.928 294 K CB -0.657 31.887 32.500 0.073 0.000 0.713 294 K HN 0.461 nan 8.250 nan 0.000 0.442 295 Q N 0.893 120.762 119.800 0.114 0.000 2.084 295 Q HA -0.042 4.263 4.340 -0.058 0.000 0.202 295 Q C 2.277 178.416 176.000 0.231 0.000 0.978 295 Q CA 1.049 56.948 55.803 0.159 0.000 0.844 295 Q CB -0.100 28.787 28.738 0.247 0.000 0.898 295 Q HN 0.343 nan 8.270 nan 0.000 0.426 296 L N 0.454 121.817 121.223 0.233 0.000 2.046 296 L HA -0.199 4.106 4.340 -0.058 0.000 0.208 296 L C 2.119 179.086 176.870 0.162 0.000 1.077 296 L CA 1.136 56.122 54.840 0.243 0.000 0.747 296 L CB -0.170 41.938 42.059 0.082 0.000 0.896 296 L HN 0.337 nan 8.230 nan 0.000 0.432 297 L N -0.697 120.588 121.223 0.103 0.000 2.017 297 L HA -0.243 4.062 4.340 -0.058 0.000 0.208 297 L C 2.848 179.768 176.870 0.084 0.000 1.073 297 L CA 1.151 56.047 54.840 0.093 0.000 0.745 297 L CB -0.563 41.556 42.059 0.100 0.000 0.894 297 L HN 0.273 nan 8.230 nan 0.000 0.432 298 R N 0.249 120.792 120.500 0.070 0.000 2.091 298 R HA -0.191 4.114 4.340 -0.058 0.000 0.238 298 R C 2.218 178.534 176.300 0.027 0.000 1.136 298 R CA 1.619 57.740 56.100 0.036 0.000 0.959 298 R CB -0.248 30.057 30.300 0.008 0.000 0.856 298 R HN 0.366 nan 8.270 nan 0.000 0.437 299 A N 0.797 123.645 122.820 0.047 0.000 2.015 299 A HA -0.076 4.210 4.320 -0.058 0.000 0.219 299 A C 2.191 179.832 177.584 0.096 0.000 1.163 299 A CA 0.839 52.904 52.037 0.046 0.000 0.646 299 A CB -0.306 18.759 19.000 0.108 0.000 0.806 299 A HN 0.313 nan 8.150 nan 0.000 0.448 300 L N -0.870 120.420 121.223 0.112 0.000 2.109 300 L HA -0.140 4.166 4.340 -0.058 0.000 0.207 300 L C 2.512 179.427 176.870 0.075 0.000 1.086 300 L CA 1.316 56.216 54.840 0.100 0.000 0.760 300 L CB -0.457 41.659 42.059 0.096 0.000 0.910 300 L HN 0.481 nan 8.230 nan 0.000 0.437 301 E N 0.090 120.327 120.200 0.061 0.000 2.152 301 E HA -0.176 4.140 4.350 -0.058 0.000 0.192 301 E C 1.487 178.107 176.600 0.032 0.000 0.983 301 E CA 0.840 57.268 56.400 0.047 0.000 0.818 301 E CB 0.074 29.798 29.700 0.040 0.000 0.758 301 E HN 0.557 nan 8.360 nan 0.000 0.467 302 E N 0.022 120.235 120.200 0.021 0.000 2.489 302 E HA 0.078 4.393 4.350 -0.058 0.000 0.193 302 E C 0.647 177.254 176.600 0.011 0.000 1.057 302 E CA 0.201 56.603 56.400 0.005 0.000 0.866 302 E CB 0.426 30.114 29.700 -0.021 0.000 0.916 302 E HN 0.274 nan 8.360 nan 0.000 0.500 303 G N 2.397 111.216 108.800 0.032 0.000 2.323 303 G HA2 -0.347 3.579 3.960 -0.058 0.000 0.292 303 G HA3 -0.347 3.579 3.960 -0.058 0.000 0.292 303 G C 0.624 175.543 174.900 0.032 0.000 1.040 303 G CA 0.490 45.615 45.100 0.041 0.000 0.942 303 G HN 0.282 nan 8.290 nan 0.000 0.506 304 R N -1.427 119.094 120.500 0.034 0.000 2.290 304 R HA 0.266 4.571 4.340 -0.058 0.000 0.197 304 R C 1.083 177.445 176.300 0.103 0.000 0.913 304 R CA 0.134 56.245 56.100 0.017 0.000 1.040 304 R CB 0.707 30.968 30.300 -0.064 0.000 0.992 304 R HN 0.345 nan 8.270 nan 0.000 0.500 305 V N 1.383 121.393 119.914 0.160 0.000 2.583 305 V HA 0.148 4.233 4.120 -0.058 0.000 0.287 305 V C 0.971 177.133 176.094 0.113 0.000 1.051 305 V CA 0.071 62.502 62.300 0.218 0.000 1.010 305 V CB 1.581 33.531 31.823 0.211 0.000 0.988 305 V HN 0.259 nan 8.190 nan 0.000 0.478 306 R N 2.246 122.798 120.500 0.088 0.000 2.144 306 R HA 0.358 4.664 4.340 -0.058 0.000 0.195 306 R C -0.202 176.196 176.300 0.164 0.000 1.077 306 R CA 0.079 56.222 56.100 0.070 0.000 1.120 306 R CB 0.629 30.887 30.300 -0.070 0.000 1.060 306 R HN 0.720 nan 8.270 nan 0.000 0.520 307 E N 0.668 121.020 120.200 0.252 0.000 2.331 307 E HA 0.417 4.733 4.350 -0.058 0.000 0.275 307 E C -1.612 175.154 176.600 0.276 0.000 0.895 307 E CA -0.626 55.955 56.400 0.301 0.000 0.753 307 E CB 3.436 33.384 29.700 0.414 0.000 1.216 307 E HN -0.196 nan 8.360 nan 0.000 0.434 308 V N 3.158 123.210 119.914 0.231 0.000 2.588 308 V HA 0.640 4.725 4.120 -0.058 0.000 0.304 308 V C -1.016 175.226 176.094 0.247 0.000 1.042 308 V CA -0.749 61.615 62.300 0.106 0.000 0.877 308 V CB 0.768 32.597 31.823 0.011 0.000 0.996 308 V HN 0.649 nan 8.190 nan 0.000 0.425 309 F N 1.719 121.730 119.950 0.101 0.000 2.686 309 F HA 0.973 5.466 4.527 -0.057 0.000 0.311 309 F C 0.082 175.957 175.800 0.124 0.000 1.128 309 F CA -0.981 57.082 58.000 0.104 0.000 0.946 309 F CB 1.518 40.574 39.000 0.093 0.000 1.336 309 F HN 0.631 nan 8.300 nan 0.000 0.457 310 G N 0.064 109.056 108.800 0.321 0.000 2.432 310 G HA2 0.595 4.520 3.960 -0.058 0.000 0.331 310 G HA3 0.595 4.520 3.960 -0.058 0.000 0.331 310 G C -1.526 173.521 174.900 0.245 0.000 1.170 310 G CA -0.630 44.595 45.100 0.208 0.000 0.943 310 G HN 1.141 nan 8.290 nan 0.000 0.483 311 S N -0.605 115.207 115.700 0.187 0.000 2.548 311 S HA 0.940 5.375 4.470 -0.058 0.000 0.286 311 S C -0.236 174.380 174.600 0.027 0.000 1.098 311 S CA -0.113 58.148 58.200 0.101 0.000 0.930 311 S CB 2.146 65.424 63.200 0.130 0.000 1.070 311 S HN 2.043 nan 8.310 nan 0.000 0.480 312 G N 0.472 109.243 108.800 -0.049 0.000 2.368 312 G HA2 0.423 4.349 3.960 -0.058 0.000 0.293 312 G HA3 0.423 4.349 3.960 -0.058 0.000 0.293 312 G C 0.113 174.957 174.900 -0.093 0.000 1.467 312 G CA -0.104 44.962 45.100 -0.056 0.000 0.804 312 G HN 0.600 nan 8.290 nan 0.000 0.535 313 T N 0.989 115.524 114.554 -0.031 0.000 2.720 313 T HA -0.062 4.253 4.350 -0.058 0.000 0.268 313 T C 2.785 177.453 174.700 -0.053 0.000 1.037 313 T CA 2.800 64.905 62.100 0.010 0.000 1.144 313 T CB -0.382 68.568 68.868 0.136 0.000 0.864 313 T HN 1.013 nan 8.240 nan 0.000 0.444 314 A N -0.073 122.648 122.820 -0.166 0.000 1.865 314 A HA -0.061 4.224 4.320 -0.058 0.000 0.217 314 A C 1.819 179.026 177.584 -0.629 0.000 1.191 314 A CA 1.234 53.030 52.037 -0.401 0.000 0.623 314 A CB -0.734 17.877 19.000 -0.648 0.000 0.826 314 A HN 0.593 nan 8.150 nan 0.000 0.444 315 C N 0.520 119.384 119.300 -0.728 0.000 2.647 315 C HA 0.429 4.855 4.460 -0.058 0.000 0.273 315 C C 1.480 176.234 174.990 -0.393 0.000 1.088 315 C CA -0.956 57.567 59.018 -0.826 0.000 1.529 315 C CB -0.743 26.276 27.740 -1.202 0.000 1.810 315 C HN 0.599 nan 8.230 nan 0.000 0.422 316 Q N 2.099 121.744 119.800 -0.257 0.000 2.028 316 Q HA -0.201 4.105 4.340 -0.058 0.000 0.215 316 Q C 0.591 176.503 176.000 -0.146 0.000 1.041 316 Q CA 1.700 57.401 55.803 -0.170 0.000 0.897 316 Q CB -0.382 28.282 28.738 -0.124 0.000 1.017 316 Q HN 0.669 nan 8.270 nan 0.000 0.418 317 V N -0.114 119.731 119.914 -0.115 0.000 2.482 317 V HA 0.226 4.311 4.120 -0.058 0.000 0.295 317 V C -0.772 175.338 176.094 0.026 0.000 1.026 317 V CA -0.820 61.435 62.300 -0.075 0.000 0.856 317 V CB 1.997 33.712 31.823 -0.180 0.000 1.001 317 V HN 0.370 nan 8.190 nan 0.000 0.424 318 C N 8.271 127.636 119.300 0.109 0.000 2.293 318 C HA 0.629 5.055 4.460 -0.058 0.000 0.323 318 C C -2.516 172.638 174.990 0.272 0.000 1.240 318 C CA -1.920 57.208 59.018 0.183 0.000 1.497 318 C CB 1.203 28.996 27.740 0.087 0.000 2.171 318 C HN 0.705 nan 8.230 nan 0.000 0.465 319 P HA 0.209 nan 4.420 nan 0.000 0.268 319 P C -0.958 176.487 177.300 0.241 0.000 1.205 319 P CA 0.118 63.365 63.100 0.246 0.000 0.771 319 P CB 0.586 32.389 31.700 0.172 0.000 0.858 320 V N 4.174 124.226 119.914 0.230 0.000 2.495 320 V HA 0.243 4.328 4.120 -0.058 0.000 0.298 320 V C 0.938 177.153 176.094 0.202 0.000 1.031 320 V CA -0.199 62.225 62.300 0.206 0.000 0.871 320 V CB 1.355 33.253 31.823 0.126 0.000 0.988 320 V HN 0.765 nan 8.190 nan 0.000 0.432 321 H N 3.765 122.849 119.070 0.023 0.000 3.170 321 H HA 0.411 4.932 4.556 -0.058 0.000 0.264 321 H C 0.371 175.657 175.328 -0.069 0.000 1.113 321 H CA -0.401 55.619 56.048 -0.047 0.000 1.194 321 H CB 0.781 30.550 29.762 0.011 0.000 1.553 321 H HN 0.534 nan 8.280 nan 0.000 0.538 322 R N 0.511 120.752 120.500 -0.432 0.000 2.604 322 R HA 0.582 4.887 4.340 -0.058 0.000 0.270 322 R C -1.954 174.251 176.300 -0.157 0.000 1.052 322 R CA -0.586 55.314 56.100 -0.332 0.000 0.902 322 R CB 2.003 32.011 30.300 -0.487 0.000 1.233 322 R HN 0.118 nan 8.270 nan 0.000 0.455 323 I N 4.317 124.842 120.570 -0.075 0.000 2.499 323 I HA 0.289 4.424 4.170 -0.058 0.000 0.288 323 I C -1.133 174.997 176.117 0.022 0.000 1.048 323 I CA -1.075 60.209 61.300 -0.027 0.000 1.062 323 I CB 2.133 40.120 38.000 -0.023 0.000 1.238 323 I HN 0.422 nan 8.210 nan 0.000 0.426 324 L N 8.076 129.319 121.223 0.033 0.000 2.264 324 L HA 0.392 4.697 4.340 -0.058 0.000 0.287 324 L C -1.476 175.476 176.870 0.137 0.000 1.039 324 L CA -0.088 54.791 54.840 0.063 0.000 0.829 324 L CB 0.334 42.411 42.059 0.030 0.000 1.211 324 L HN 0.490 nan 8.230 nan 0.000 0.427 325 Y N 5.200 125.496 120.300 -0.006 0.000 2.331 325 Y HA 0.342 4.856 4.550 -0.059 0.000 0.334 325 Y C 0.288 176.192 175.900 0.007 0.000 0.960 325 Y CA -0.966 57.132 58.100 -0.004 0.000 1.130 325 Y CB 0.830 39.295 38.460 0.008 0.000 1.164 325 Y HN 0.685 nan 8.280 nan 0.000 0.458 326 K N 5.997 126.169 120.400 -0.380 0.000 3.257 326 K HA -0.285 4.001 4.320 -0.058 0.000 0.270 326 K C -0.707 175.802 176.600 -0.151 0.000 0.984 326 K CA 1.282 57.356 56.287 -0.355 0.000 0.739 326 K CB -1.107 31.068 32.500 -0.542 0.000 1.351 326 K HN 0.989 nan 8.250 nan 0.000 0.463 327 D N -0.857 119.500 120.400 -0.072 0.000 2.737 327 D HA -0.224 4.381 4.640 -0.058 0.000 0.233 327 D C 0.043 176.333 176.300 -0.016 0.000 1.155 327 D CA 1.419 55.401 54.000 -0.030 0.000 0.667 327 D CB -0.363 40.419 40.800 -0.031 0.000 1.060 327 D HN 0.554 nan 8.370 nan 0.000 0.427 328 R N 0.617 121.118 120.500 0.002 0.000 2.621 328 R HA 0.257 4.563 4.340 -0.058 0.000 0.284 328 R C -0.876 175.460 176.300 0.059 0.000 0.998 328 R CA -0.657 55.460 56.100 0.028 0.000 0.895 328 R CB 1.192 31.509 30.300 0.030 0.000 1.195 328 R HN -0.167 nan 8.270 nan 0.000 0.450 329 N N 4.825 123.556 118.700 0.052 0.000 2.444 329 N HA 0.251 4.956 4.740 -0.058 0.000 0.271 329 N C -0.913 174.643 175.510 0.076 0.000 1.069 329 N CA -0.031 53.053 53.050 0.057 0.000 0.965 329 N CB 1.264 39.778 38.487 0.045 0.000 1.092 329 N HN 0.425 nan 8.380 nan 0.000 0.476 330 L N 2.759 124.028 121.223 0.075 0.000 2.316 330 L HA 0.250 4.555 4.340 -0.058 0.000 0.280 330 L C -0.056 176.858 176.870 0.073 0.000 1.006 330 L CA -0.838 54.051 54.840 0.082 0.000 0.836 330 L CB 0.994 43.096 42.059 0.072 0.000 1.221 330 L HN 0.483 nan 8.230 nan 0.000 0.418 331 H N 4.691 123.773 119.070 0.020 0.000 2.620 331 H HA 0.411 4.932 4.556 -0.058 0.000 0.313 331 H C -0.621 174.732 175.328 0.041 0.000 1.075 331 H CA -0.347 55.711 56.048 0.017 0.000 1.397 331 H CB 0.807 30.589 29.762 0.034 0.000 1.446 331 H HN 0.303 nan 8.280 nan 0.000 0.493 332 I N 7.732 127.988 120.570 -0.524 0.000 2.339 332 I HA 0.192 4.328 4.170 -0.058 0.000 0.290 332 I C -1.943 173.913 176.117 -0.434 0.000 0.994 332 I CA -2.960 58.156 61.300 -0.307 0.000 1.191 332 I CB 1.172 39.097 38.000 -0.125 0.000 1.343 332 I HN 0.644 nan 8.210 nan 0.000 0.458 333 P HA -0.024 nan 4.420 nan 0.000 0.250 333 P C 1.327 178.656 177.300 0.049 0.000 1.239 333 P CA 0.695 63.796 63.100 0.001 0.000 0.756 333 P CB 0.019 31.765 31.700 0.076 0.000 1.013 334 T N -0.353 114.224 114.554 0.039 0.000 2.624 334 T HA -0.222 4.093 4.350 -0.058 0.000 0.268 334 T C 1.668 176.424 174.700 0.093 0.000 1.041 334 T CA 1.531 63.691 62.100 0.099 0.000 1.159 334 T CB -0.490 68.454 68.868 0.126 0.000 0.863 334 T HN 0.094 nan 8.240 nan 0.000 0.434 335 M N 1.405 121.056 119.600 0.085 0.000 2.175 335 M HA -0.009 4.436 4.480 -0.058 0.000 0.264 335 M C 2.263 178.604 176.300 0.069 0.000 1.063 335 M CA 1.189 56.529 55.300 0.066 0.000 1.119 335 M CB -1.140 31.491 32.600 0.051 0.000 1.377 335 M HN 0.363 nan 8.290 nan 0.000 0.415 336 E N -0.130 120.128 120.200 0.097 0.000 2.338 336 E HA -0.110 4.205 4.350 -0.058 0.000 0.197 336 E C 0.694 177.336 176.600 0.070 0.000 1.007 336 E CA 0.703 57.155 56.400 0.087 0.000 0.849 336 E CB -0.775 28.995 29.700 0.116 0.000 0.774 336 E HN 0.551 nan 8.360 nan 0.000 0.506 337 N N 0.433 119.178 118.700 0.076 0.000 2.276 337 N HA 0.107 4.812 4.740 -0.058 0.000 0.212 337 N C 0.887 176.436 175.510 0.065 0.000 1.127 337 N CA 0.758 53.852 53.050 0.074 0.000 0.834 337 N CB 1.454 39.997 38.487 0.094 0.000 1.014 337 N HN 0.388 nan 8.380 nan 0.000 0.491 338 G N 1.375 110.203 108.800 0.047 0.000 1.801 338 G HA2 -0.162 3.763 3.960 -0.058 0.000 0.203 338 G HA3 -0.162 3.763 3.960 -0.058 0.000 0.203 338 G C -2.457 172.452 174.900 0.014 0.000 2.274 338 G CA -0.599 44.517 45.100 0.026 0.000 1.481 338 G HN 0.202 nan 8.290 nan 0.000 0.471 339 P HA 0.280 nan 4.420 nan 0.000 0.277 339 P C 0.529 177.831 177.300 0.003 0.000 1.354 339 P CA 0.410 63.531 63.100 0.035 0.000 0.891 339 P CB 1.442 33.167 31.700 0.042 0.000 1.058 340 E N 2.461 122.672 120.200 0.018 0.000 2.065 340 E HA -0.245 4.070 4.350 -0.058 0.000 0.201 340 E C 1.399 177.948 176.600 -0.085 0.000 1.016 340 E CA 1.268 57.658 56.400 -0.016 0.000 0.818 340 E CB -0.118 29.596 29.700 0.022 0.000 0.749 340 E HN 0.274 nan 8.360 nan 0.000 0.453 341 L N 0.758 121.913 121.223 -0.113 0.000 2.056 341 L HA -0.077 4.229 4.340 -0.058 0.000 0.207 341 L C 2.198 178.902 176.870 -0.277 0.000 1.078 341 L CA 1.387 56.050 54.840 -0.295 0.000 0.749 341 L CB -0.346 41.397 42.059 -0.526 0.000 0.901 341 L HN 0.270 nan 8.230 nan 0.000 0.433 342 I N -0.925 119.518 120.570 -0.212 0.000 2.208 342 I HA -0.355 3.780 4.170 -0.058 0.000 0.245 342 I C 2.288 178.350 176.117 -0.092 0.000 1.097 342 I CA 1.471 62.630 61.300 -0.235 0.000 1.363 342 I CB -0.276 37.604 38.000 -0.201 0.000 1.051 342 I HN 0.266 nan 8.210 nan 0.000 0.413 343 L N -0.037 121.143 121.223 -0.073 0.000 2.201 343 L HA -0.179 4.127 4.340 -0.058 0.000 0.212 343 L C 2.691 179.540 176.870 -0.034 0.000 1.105 343 L CA 1.005 55.821 54.840 -0.039 0.000 0.775 343 L CB -0.550 41.482 42.059 -0.044 0.000 0.913 343 L HN 0.231 nan 8.230 nan 0.000 0.440 344 R N 0.116 120.562 120.500 -0.091 0.000 2.073 344 R HA -0.123 4.182 4.340 -0.058 0.000 0.229 344 R C 2.358 178.693 176.300 0.059 0.000 1.120 344 R CA 1.330 57.365 56.100 -0.109 0.000 0.967 344 R CB -0.264 29.857 30.300 -0.299 0.000 0.862 344 R HN 0.172 nan 8.270 nan 0.000 0.436 345 F N 1.127 121.123 119.950 0.076 0.000 2.102 345 F HA -0.239 4.254 4.527 -0.057 0.000 0.298 345 F C 2.747 178.559 175.800 0.020 0.000 1.105 345 F CA 1.229 59.280 58.000 0.085 0.000 1.239 345 F CB -0.076 38.875 39.000 -0.083 0.000 0.991 345 F HN 0.186 nan 8.300 nan 0.000 0.474 346 Q N 0.356 120.262 119.800 0.176 0.000 2.002 346 Q HA -0.295 4.011 4.340 -0.058 0.000 0.204 346 Q C 2.246 178.299 176.000 0.087 0.000 0.988 346 Q CA 1.928 57.788 55.803 0.095 0.000 0.843 346 Q CB -0.330 28.451 28.738 0.072 0.000 0.908 346 Q HN 0.326 nan 8.270 nan 0.000 0.420 347 K N 0.854 121.297 120.400 0.071 0.000 2.034 347 K HA -0.242 4.043 4.320 -0.058 0.000 0.214 347 K C 1.842 178.491 176.600 0.081 0.000 1.051 347 K CA 1.832 58.151 56.287 0.053 0.000 0.931 347 K CB -0.015 32.498 32.500 0.022 0.000 0.715 347 K HN 0.209 nan 8.250 nan 0.000 0.446 348 E N 0.436 120.715 120.200 0.132 0.000 2.110 348 E HA -0.194 4.121 4.350 -0.058 0.000 0.193 348 E C 2.187 178.864 176.600 0.129 0.000 0.988 348 E CA 1.173 57.671 56.400 0.163 0.000 0.804 348 E CB -0.080 29.794 29.700 0.290 0.000 0.745 348 E HN 0.357 nan 8.360 nan 0.000 0.458 349 L N 0.876 122.167 121.223 0.114 0.000 2.056 349 L HA -0.191 4.114 4.340 -0.058 0.000 0.207 349 L C 2.644 179.493 176.870 -0.035 0.000 1.078 349 L CA 1.176 56.031 54.840 0.023 0.000 0.749 349 L CB -0.285 41.736 42.059 -0.063 0.000 0.901 349 L HN 0.052 nan 8.230 nan 0.000 0.433 350 K N 0.498 120.916 120.400 0.030 0.000 2.063 350 K HA -0.211 4.074 4.320 -0.058 0.000 0.208 350 K C 1.859 178.549 176.600 0.151 0.000 1.048 350 K CA 1.610 57.968 56.287 0.119 0.000 0.928 350 K CB 0.008 32.562 32.500 0.090 0.000 0.713 350 K HN 0.342 nan 8.250 nan 0.000 0.442 351 E N 0.338 120.593 120.200 0.091 0.000 2.106 351 E HA -0.159 4.156 4.350 -0.058 0.000 0.192 351 E C 2.142 178.796 176.600 0.089 0.000 0.984 351 E CA 1.253 57.707 56.400 0.091 0.000 0.806 351 E CB -0.089 29.654 29.700 0.072 0.000 0.750 351 E HN 0.414 nan 8.360 nan 0.000 0.458 352 I N 1.260 121.868 120.570 0.064 0.000 2.233 352 I HA -0.260 3.875 4.170 -0.058 0.000 0.243 352 I C 2.520 178.663 176.117 0.043 0.000 1.093 352 I CA 1.142 62.483 61.300 0.070 0.000 1.380 352 I CB -0.216 37.808 38.000 0.039 0.000 1.067 352 I HN 0.069 nan 8.210 nan 0.000 0.413 353 Q N -0.090 119.635 119.800 -0.126 0.000 2.079 353 Q HA -0.185 4.120 4.340 -0.058 0.000 0.200 353 Q C 1.347 177.070 176.000 -0.461 0.000 0.974 353 Q CA 1.550 57.066 55.803 -0.478 0.000 0.840 353 Q CB -0.134 27.809 28.738 -1.325 0.000 0.898 353 Q HN 0.539 nan 8.270 nan 0.000 0.430 354 Y N -0.375 119.830 120.300 -0.159 0.000 2.470 354 Y HA 0.191 4.707 4.550 -0.058 0.000 0.302 354 Y C 1.421 177.341 175.900 0.033 0.000 1.194 354 Y CA 0.365 58.452 58.100 -0.022 0.000 1.271 354 Y CB 0.301 38.752 38.460 -0.014 0.000 1.092 354 Y HN 0.251 nan 8.280 nan 0.000 0.513 355 G N -0.050 108.825 108.800 0.125 0.000 2.189 355 G HA2 -0.350 3.575 3.960 -0.058 0.000 0.267 355 G HA3 -0.350 3.575 3.960 -0.058 0.000 0.267 355 G C 1.106 176.070 174.900 0.107 0.000 0.975 355 G CA 0.684 45.855 45.100 0.118 0.000 0.644 355 G HN 0.356 nan 8.290 nan 0.000 0.537 356 I N 0.150 120.788 120.570 0.114 0.000 2.315 356 I HA -0.031 4.105 4.170 -0.058 0.000 0.251 356 I C 1.626 177.786 176.117 0.071 0.000 1.125 356 I CA 1.626 62.975 61.300 0.083 0.000 1.392 356 I CB -0.549 37.495 38.000 0.074 0.000 1.065 356 I HN 0.441 nan 8.210 nan 0.000 0.424 357 R N 0.670 121.220 120.500 0.083 0.000 2.621 357 R HA 0.583 4.888 4.340 -0.058 0.000 0.292 357 R C -0.770 175.589 176.300 0.099 0.000 0.969 357 R CA -0.499 55.649 56.100 0.080 0.000 0.887 357 R CB 1.969 32.321 30.300 0.088 0.000 1.180 357 R HN 0.041 nan 8.270 nan 0.000 0.450 358 A N 3.877 126.741 122.820 0.073 0.000 2.450 358 A HA 0.261 4.546 4.320 -0.058 0.000 0.255 358 A C -0.814 176.817 177.584 0.078 0.000 1.096 358 A CA 0.166 52.245 52.037 0.070 0.000 0.778 358 A CB 0.271 19.288 19.000 0.028 0.000 1.031 358 A HN 0.780 nan 8.150 nan 0.000 0.494 359 H N 1.115 120.195 119.070 0.018 0.000 3.046 359 H HA 0.170 4.691 4.556 -0.058 0.000 0.363 359 H C 0.599 175.952 175.328 0.041 0.000 1.203 359 H CA 0.115 56.147 56.048 -0.025 0.000 1.169 359 H CB 1.802 31.532 29.762 -0.053 0.000 1.851 359 H HN 0.900 nan 8.280 nan 0.000 0.546 360 E N 1.748 121.922 120.200 -0.044 0.000 2.347 360 E HA -0.100 4.215 4.350 -0.058 0.000 0.196 360 E C 0.620 177.499 176.600 0.464 0.000 1.008 360 E CA 0.440 56.924 56.400 0.141 0.000 0.852 360 E CB 0.113 29.798 29.700 -0.024 0.000 0.783 360 E HN 0.436 nan 8.360 nan 0.000 0.505 361 W N 1.049 122.629 121.300 0.465 0.000 2.519 361 W HA 0.123 4.749 4.660 -0.056 0.000 0.266 361 W C 0.571 177.243 176.519 0.255 0.000 1.253 361 W CA -0.006 57.503 57.345 0.274 0.000 1.274 361 W CB -0.270 29.167 29.460 -0.039 0.000 1.114 361 W HN 0.101 nan 8.180 nan 0.000 0.596 362 M N 0.011 119.913 119.600 0.503 0.000 2.216 362 M HA 0.144 4.590 4.480 -0.058 0.000 0.356 362 M C -0.779 175.756 176.300 0.392 0.000 1.205 362 M CA -1.200 54.324 55.300 0.373 0.000 1.122 362 M CB -0.152 32.625 32.600 0.295 0.000 1.571 362 M HN -0.190 nan 8.290 nan 0.000 0.464 363 F N 6.129 126.136 119.950 0.094 0.000 2.375 363 F HA 0.569 5.062 4.527 -0.057 0.000 0.361 363 F C -2.302 173.525 175.800 0.045 0.000 1.117 363 F CA -2.501 55.523 58.000 0.040 0.000 1.037 363 F CB 1.247 40.092 39.000 -0.259 0.000 1.192 363 F HN 0.345 nan 8.300 nan 0.000 0.452 364 P HA 0.121 nan 4.420 nan 0.000 0.276 364 P C -0.545 176.499 177.300 -0.427 0.000 1.230 364 P CA -0.024 62.903 63.100 -0.287 0.000 0.776 364 P CB 1.481 33.054 31.700 -0.212 0.000 0.888 365 V N 0.000 119.811 119.914 -0.172 0.000 2.409 365 V HA 0.000 4.085 4.120 -0.058 0.000 0.244 365 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 365 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556