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 3kgl_1_E DATA FIRST_RESID 1 DATA SEQUENCE QQFPNEcQLD QLNALEPSHV LKAEAGRIEV WDHHAPQLRc SGVSFVRYII DATA SEQUENCE ESKGLYLPSF FSTAKLSFVA KGEGLMGRVV PGcAETXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGFR DMHQKVEHIR DATA SEQUENCE TGDTIATHPG VAQWFYNDGN QPLVIVSVLD LASHQNQLDR NPRPFYLAGN DATA SEQUENCE NPQGQVWIEG REQQPQKNIL NGFTPEVLAK AFKIDVRTAQ QLQNQQDNRG DATA SEQUENCE NIIRVQGPFS VIRPXXXXXX XXXXXXXXXE TIcSARCTDN LDDPSNADVY DATA SEQUENCE KPQLGYISTL NSYDLPILRF LRLSALRGSI RQNAMVLPQW NANANAVLYV DATA SEQUENCE TDGEAHVQVV NDNGDRVFDG QVSQGQLLSI PQGFSVVKRA TSEQFRWIEF DATA SEQUENCE KTNANAQINT LAGRTSVLRG LPLEVISNGY QISLEEARRV KFNTIETTLT DATA SEQUENCE HSSGP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.045 176.000 0.075 0.000 1.003 1 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 2 Q N 0.009 119.858 119.800 0.082 0.000 2.418 2 Q HA 0.451 4.788 4.340 -0.005 0.000 0.282 2 Q C -1.447 174.647 176.000 0.157 0.000 1.044 2 Q CA -0.714 55.164 55.803 0.125 0.000 0.813 2 Q CB 2.224 31.032 28.738 0.118 0.000 1.428 2 Q HN 0.430 nan 8.270 nan 0.000 0.402 3 F N 2.900 122.876 119.950 0.044 0.000 2.406 3 F HA -0.152 4.372 4.527 -0.005 0.000 0.388 3 F C -1.424 174.396 175.800 0.035 0.000 0.948 3 F CA 0.108 58.133 58.000 0.041 0.000 1.182 3 F CB 0.562 39.589 39.000 0.046 0.000 0.890 3 F HN 0.448 nan 8.300 nan 0.000 0.570 4 P HA 0.075 nan 4.420 nan 0.000 0.257 4 P C -0.247 176.834 177.300 -0.365 0.000 1.325 4 P CA 0.419 62.942 63.100 -0.962 0.000 0.850 4 P CB 0.155 31.315 31.700 -0.900 0.000 1.324 5 N N 0.668 119.278 118.700 -0.149 0.000 2.346 5 N HA -0.023 4.714 4.740 -0.005 0.000 0.225 5 N C 1.177 176.694 175.510 0.011 0.000 1.144 5 N CA 0.097 53.116 53.050 -0.052 0.000 0.837 5 N CB -0.357 38.119 38.487 -0.018 0.000 1.069 5 N HN 0.454 nan 8.380 nan 0.000 0.487 6 E N -1.515 118.704 120.200 0.033 0.000 2.396 6 E HA -0.126 4.221 4.350 -0.005 0.000 0.200 6 E C 0.286 176.933 176.600 0.078 0.000 1.023 6 E CA 0.826 57.291 56.400 0.107 0.000 0.857 6 E CB -0.161 29.664 29.700 0.209 0.000 0.775 6 E HN 0.135 nan 8.360 nan 0.000 0.525 7 c N 0.749 119.384 118.600 0.059 0.000 2.994 7 c HA 0.201 4.768 4.570 -0.005 0.000 0.284 7 c C 0.532 174.688 174.090 0.110 0.000 1.404 7 c CA -0.655 55.714 56.329 0.067 0.000 1.775 7 c CB -0.812 41.734 42.510 0.060 0.000 2.458 7 c HN 0.375 nan 8.230 nan 0.000 0.593 8 Q N 1.829 121.680 119.800 0.085 0.000 2.815 8 Q HA 0.259 4.596 4.340 -0.005 0.000 0.235 8 Q C -0.589 175.474 176.000 0.106 0.000 1.354 8 Q CA 0.481 56.338 55.803 0.090 0.000 0.953 8 Q CB -0.340 28.430 28.738 0.052 0.000 1.613 8 Q HN 0.291 nan 8.270 nan 0.000 0.572 9 L N 2.505 123.828 121.223 0.167 0.000 2.289 9 L HA 0.303 4.640 4.340 -0.005 0.000 0.285 9 L C 0.461 177.432 176.870 0.168 0.000 1.049 9 L CA 0.289 55.227 54.840 0.164 0.000 0.804 9 L CB 1.562 43.726 42.059 0.176 0.000 1.195 9 L HN 0.512 nan 8.230 nan 0.000 0.428 10 D N 1.457 121.926 120.400 0.115 0.000 2.474 10 D HA 0.097 4.734 4.640 -0.005 0.000 0.213 10 D C 0.300 176.656 176.300 0.093 0.000 1.120 10 D CA 0.382 54.434 54.000 0.087 0.000 0.836 10 D CB 1.458 42.290 40.800 0.054 0.000 1.019 10 D HN 0.538 nan 8.370 nan 0.000 0.507 11 Q N 0.760 120.627 119.800 0.111 0.000 2.327 11 Q HA 0.412 4.749 4.340 -0.005 0.000 0.265 11 Q C -1.736 174.345 176.000 0.135 0.000 0.993 11 Q CA -0.448 55.427 55.803 0.120 0.000 0.885 11 Q CB 1.858 30.649 28.738 0.088 0.000 1.379 11 Q HN -0.048 nan 8.270 nan 0.000 0.408 12 L N 2.059 123.393 121.223 0.185 0.000 2.313 12 L HA 0.709 5.046 4.340 -0.005 0.000 0.268 12 L C -0.658 176.349 176.870 0.227 0.000 1.010 12 L CA -1.049 53.873 54.840 0.136 0.000 0.814 12 L CB 1.938 44.025 42.059 0.045 0.000 1.304 12 L HN 0.671 nan 8.230 nan 0.000 0.441 13 N N -0.778 117.989 118.700 0.111 0.000 2.610 13 N HA 0.605 5.342 4.740 -0.005 0.000 0.264 13 N C -1.189 174.342 175.510 0.035 0.000 1.348 13 N CA -0.718 52.444 53.050 0.187 0.000 0.819 13 N CB 1.546 40.124 38.487 0.152 0.000 1.521 13 N HN 0.708 nan 8.380 nan 0.000 0.497 14 A N 0.808 123.694 122.820 0.111 0.000 2.451 14 A HA 0.439 4.757 4.320 -0.005 0.000 0.266 14 A C -0.525 177.120 177.584 0.100 0.000 1.119 14 A CA -0.077 51.984 52.037 0.041 0.000 0.786 14 A CB -0.548 18.508 19.000 0.092 0.000 1.061 14 A HN 0.556 nan 8.150 nan 0.000 0.503 15 L N 3.271 124.575 121.223 0.135 0.000 2.307 15 L HA 0.399 4.736 4.340 -0.005 0.000 0.284 15 L C 0.339 177.509 176.870 0.501 0.000 1.023 15 L CA -0.332 54.672 54.840 0.274 0.000 0.810 15 L CB 1.389 43.642 42.059 0.323 0.000 1.231 15 L HN 0.798 nan 8.230 nan 0.000 0.423 16 E N 3.299 123.663 120.200 0.273 0.000 2.254 16 E HA 0.448 4.795 4.350 -0.005 0.000 0.258 16 E C -2.444 173.803 176.600 -0.588 0.000 1.033 16 E CA -2.063 54.390 56.400 0.089 0.000 0.893 16 E CB 0.725 30.426 29.700 0.002 0.000 1.204 16 E HN 0.316 nan 8.360 nan 0.000 0.425 17 P HA 0.038 nan 4.420 nan 0.000 0.269 17 P C -0.199 176.765 177.300 -0.560 0.000 1.215 17 P CA 0.253 62.555 63.100 -1.330 0.000 0.780 17 P CB 0.616 31.703 31.700 -1.021 0.000 0.898 18 S N -0.752 114.715 115.700 -0.388 0.000 2.512 18 S HA 0.110 4.577 4.470 -0.005 0.000 0.216 18 S C 0.050 174.339 174.600 -0.517 0.000 1.006 18 S CA 0.190 58.177 58.200 -0.356 0.000 0.915 18 S CB -0.199 62.822 63.200 -0.298 0.000 0.824 18 S HN 0.486 nan 8.310 nan 0.000 0.497 19 H N -0.161 118.898 119.070 -0.018 0.000 2.894 19 H HA 0.479 5.033 4.556 -0.005 0.000 0.367 19 H C -1.306 174.026 175.328 0.007 0.000 1.144 19 H CA -0.440 55.637 56.048 0.047 0.000 1.180 19 H CB 1.798 31.661 29.762 0.169 0.000 1.758 19 H HN -0.124 nan 8.280 nan 0.000 0.541 20 V N 4.300 124.305 119.914 0.152 0.000 2.409 20 V HA 0.211 4.328 4.120 -0.005 0.000 0.290 20 V C 0.115 176.262 176.094 0.088 0.000 1.017 20 V CA -0.670 61.679 62.300 0.081 0.000 0.841 20 V CB 1.637 33.478 31.823 0.030 0.000 1.003 20 V HN 0.466 nan 8.190 nan 0.000 0.426 21 L N 5.468 126.738 121.223 0.078 0.000 2.312 21 L HA 0.404 4.741 4.340 -0.005 0.000 0.287 21 L C 0.548 177.425 176.870 0.011 0.000 1.091 21 L CA -0.131 54.739 54.840 0.050 0.000 0.846 21 L CB 0.080 42.164 42.059 0.041 0.000 1.219 21 L HN 0.508 nan 8.230 nan 0.000 0.439 22 K N 3.337 123.740 120.400 0.006 0.000 2.297 22 K HA 0.654 4.971 4.320 -0.005 0.000 0.286 22 K C -0.131 176.449 176.600 -0.032 0.000 1.053 22 K CA -0.237 56.045 56.287 -0.008 0.000 0.940 22 K CB 1.682 34.181 32.500 -0.001 0.000 1.019 22 K HN 0.663 nan 8.250 nan 0.000 0.475 23 A N 1.784 124.579 122.820 -0.042 0.000 2.435 23 A HA 0.196 4.513 4.320 -0.005 0.000 0.296 23 A C 1.076 178.630 177.584 -0.050 0.000 1.147 23 A CA -0.648 51.349 52.037 -0.066 0.000 0.775 23 A CB 1.127 20.065 19.000 -0.103 0.000 1.340 23 A HN 0.901 nan 8.150 nan 0.000 0.427 24 E N 0.031 120.198 120.200 -0.056 0.000 2.070 24 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 24 E C 1.026 177.606 176.600 -0.034 0.000 1.004 24 E CA 1.921 58.296 56.400 -0.041 0.000 0.805 24 E CB -0.104 29.570 29.700 -0.043 0.000 0.744 24 E HN 0.707 nan 8.360 nan 0.000 0.451 25 A N 0.081 122.877 122.820 -0.039 0.000 2.594 25 A HA 0.567 4.884 4.320 -0.005 0.000 0.287 25 A C 0.307 177.875 177.584 -0.027 0.000 1.227 25 A CA 0.266 52.283 52.037 -0.033 0.000 0.952 25 A CB 0.762 19.739 19.000 -0.038 0.000 1.161 25 A HN 0.408 nan 8.150 nan 0.000 0.524 26 G N -0.566 108.221 108.800 -0.021 0.000 2.315 26 G HA2 0.448 4.405 3.960 -0.005 0.000 0.294 26 G HA3 0.448 4.405 3.960 -0.005 0.000 0.294 26 G C -1.455 173.446 174.900 0.002 0.000 1.300 26 G CA -0.986 44.113 45.100 -0.003 0.000 0.843 26 G HN 0.276 nan 8.290 nan 0.000 0.527 27 R N -1.016 119.502 120.500 0.030 0.000 2.803 27 R HA 0.701 5.038 4.340 -0.005 0.000 0.276 27 R C -0.805 175.544 176.300 0.081 0.000 0.978 27 R CA -0.862 55.260 56.100 0.038 0.000 0.939 27 R CB 2.335 32.660 30.300 0.041 0.000 1.179 27 R HN 0.362 nan 8.270 nan 0.000 0.472 28 I N 2.561 123.177 120.570 0.076 0.000 2.464 28 I HA 0.181 4.348 4.170 -0.005 0.000 0.277 28 I C -0.374 175.804 176.117 0.103 0.000 1.040 28 I CA -0.317 61.074 61.300 0.151 0.000 1.153 28 I CB 1.394 39.460 38.000 0.110 0.000 1.274 28 I HN 0.414 nan 8.210 nan 0.000 0.469 29 E N 6.312 126.570 120.200 0.097 0.000 2.146 29 E HA 0.404 4.751 4.350 -0.005 0.000 0.282 29 E C -0.701 175.899 176.600 -0.000 0.000 0.989 29 E CA -0.480 55.919 56.400 -0.002 0.000 0.799 29 E CB 2.875 32.530 29.700 -0.074 0.000 1.088 29 E HN 0.333 nan 8.360 nan 0.000 0.397 30 V N 3.354 123.273 119.914 0.008 0.000 2.715 30 V HA 0.446 4.563 4.120 -0.005 0.000 0.310 30 V C -0.866 175.330 176.094 0.170 0.000 1.054 30 V CA -0.708 61.678 62.300 0.144 0.000 0.928 30 V CB 1.456 33.293 31.823 0.023 0.000 1.007 30 V HN 0.702 nan 8.190 nan 0.000 0.437 31 W N 2.096 123.507 121.300 0.185 0.000 2.359 31 W HA 0.337 4.994 4.660 -0.004 0.000 0.344 31 W C -0.183 176.483 176.519 0.246 0.000 1.170 31 W CA -0.132 57.334 57.345 0.201 0.000 1.296 31 W CB 1.579 31.171 29.460 0.220 0.000 1.197 31 W HN 0.689 nan 8.180 nan 0.000 0.618 32 D N 1.760 122.382 120.400 0.368 0.000 2.344 32 D HA -0.063 4.574 4.640 -0.005 0.000 0.253 32 D C 1.266 177.700 176.300 0.224 0.000 1.255 32 D CA 0.230 54.389 54.000 0.265 0.000 0.894 32 D CB 0.241 41.139 40.800 0.163 0.000 1.067 32 D HN 0.287 nan 8.370 nan 0.000 0.492 33 H N 2.176 121.327 119.070 0.136 0.000 2.536 33 H HA 0.071 4.624 4.556 -0.005 0.000 0.276 33 H C 0.180 175.483 175.328 -0.041 0.000 1.019 33 H CA 0.220 56.293 56.048 0.042 0.000 1.159 33 H CB -0.200 29.568 29.762 0.010 0.000 1.373 33 H HN 0.563 nan 8.280 nan 0.000 0.584 34 H N 0.622 119.590 119.070 -0.170 0.000 2.595 34 H HA 0.400 4.953 4.556 -0.005 0.000 0.265 34 H C 1.097 176.431 175.328 0.010 0.000 0.953 34 H CA 0.288 56.279 56.048 -0.095 0.000 1.197 34 H CB 0.581 30.272 29.762 -0.118 0.000 1.438 34 H HN 0.457 nan 8.280 nan 0.000 0.531 35 A N 1.976 124.878 122.820 0.137 0.000 2.546 35 A HA 0.024 4.341 4.320 -0.005 0.000 0.243 35 A C -1.292 176.349 177.584 0.096 0.000 1.063 35 A CA -0.996 51.109 52.037 0.114 0.000 0.757 35 A CB 0.173 19.243 19.000 0.116 0.000 0.991 35 A HN 0.136 nan 8.150 nan 0.000 0.503 36 P HA -0.304 nan 4.420 nan 0.000 0.217 36 P C 1.635 178.966 177.300 0.051 0.000 1.162 36 P CA 2.152 65.296 63.100 0.074 0.000 0.901 36 P CB 0.020 31.761 31.700 0.068 0.000 0.793 37 Q N -0.735 119.083 119.800 0.031 0.000 2.167 37 Q HA -0.118 4.219 4.340 -0.005 0.000 0.202 37 Q C 1.996 177.979 176.000 -0.028 0.000 0.970 37 Q CA 1.312 57.104 55.803 -0.019 0.000 0.855 37 Q CB -0.925 27.792 28.738 -0.035 0.000 0.911 37 Q HN 0.249 nan 8.270 nan 0.000 0.438 38 L N 0.061 121.294 121.223 0.016 0.000 2.270 38 L HA 0.036 4.373 4.340 -0.005 0.000 0.210 38 L C 2.789 179.690 176.870 0.052 0.000 1.104 38 L CA 0.584 55.440 54.840 0.026 0.000 0.804 38 L CB -0.149 41.957 42.059 0.078 0.000 0.937 38 L HN 0.250 nan 8.230 nan 0.000 0.450 39 R N -0.783 119.760 120.500 0.071 0.000 2.115 39 R HA -0.173 4.164 4.340 -0.005 0.000 0.226 39 R C 2.523 178.868 176.300 0.075 0.000 1.100 39 R CA 1.336 57.492 56.100 0.093 0.000 0.980 39 R CB -0.396 29.971 30.300 0.112 0.000 0.875 39 R HN 0.407 nan 8.270 nan 0.000 0.445 40 c N 0.043 118.667 118.600 0.040 0.000 2.425 40 c HA -0.033 4.534 4.570 -0.005 0.000 0.277 40 c C 2.501 176.587 174.090 -0.006 0.000 1.280 40 c CA 1.537 57.873 56.329 0.012 0.000 1.744 40 c CB -0.723 41.757 42.510 -0.051 0.000 1.989 40 c HN 0.539 nan 8.230 nan 0.000 0.491 41 S N -0.649 115.039 115.700 -0.021 0.000 2.395 41 S HA 0.217 4.684 4.470 -0.005 0.000 0.225 41 S C 1.573 176.177 174.600 0.008 0.000 1.027 41 S CA 1.226 59.410 58.200 -0.026 0.000 0.965 41 S CB -0.267 62.904 63.200 -0.048 0.000 0.812 41 S HN 1.235 nan 8.310 nan 0.000 0.482 42 G N 1.336 110.153 108.800 0.029 0.000 2.137 42 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.237 42 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.237 42 G C 0.094 175.006 174.900 0.020 0.000 1.002 42 G CA 0.239 45.363 45.100 0.040 0.000 0.702 42 G HN 1.019 nan 8.290 nan 0.000 0.515 43 V N -3.346 116.575 119.914 0.012 0.000 3.046 43 V HA 0.981 5.098 4.120 -0.005 0.000 0.316 43 V C 0.278 176.383 176.094 0.017 0.000 1.104 43 V CA 0.001 62.295 62.300 -0.010 0.000 1.006 43 V CB 1.793 33.600 31.823 -0.025 0.000 1.058 43 V HN 0.822 nan 8.190 nan 0.000 0.440 44 S N 0.452 116.146 115.700 -0.009 0.000 2.806 44 S HA 0.904 5.371 4.470 -0.005 0.000 0.315 44 S C -1.583 173.066 174.600 0.083 0.000 1.127 44 S CA -0.534 57.701 58.200 0.058 0.000 0.918 44 S CB 1.596 64.781 63.200 -0.024 0.000 1.240 44 S HN 0.964 nan 8.310 nan 0.000 0.552 45 F N 0.829 120.735 119.950 -0.073 0.000 2.604 45 F HA 0.649 5.174 4.527 -0.004 0.000 0.316 45 F C -1.118 174.737 175.800 0.092 0.000 1.136 45 F CA -0.460 57.417 58.000 -0.204 0.000 0.989 45 F CB 1.516 40.177 39.000 -0.564 0.000 1.258 45 F HN 0.382 nan 8.300 nan 0.000 0.451 46 V N 6.628 126.257 119.914 -0.475 0.000 2.789 46 V HA 0.657 4.774 4.120 -0.005 0.000 0.311 46 V C -1.533 174.345 176.094 -0.359 0.000 1.073 46 V CA -0.579 61.648 62.300 -0.121 0.000 0.921 46 V CB 2.104 33.864 31.823 -0.105 0.000 1.009 46 V HN 0.841 nan 8.190 nan 0.000 0.426 47 R N 4.965 125.495 120.500 0.050 0.000 2.437 47 R HA 0.484 4.822 4.340 -0.005 0.000 0.310 47 R C -1.862 174.472 176.300 0.055 0.000 0.955 47 R CA -0.494 55.567 56.100 -0.064 0.000 0.851 47 R CB 1.322 31.751 30.300 0.215 0.000 1.161 47 R HN 0.713 nan 8.270 nan 0.000 0.446 48 Y N 4.063 124.313 120.300 -0.084 0.000 2.308 48 Y HA 0.367 4.915 4.550 -0.004 0.000 0.329 48 Y C 0.299 176.184 175.900 -0.026 0.000 1.111 48 Y CA -1.268 56.810 58.100 -0.037 0.000 1.179 48 Y CB 0.809 39.217 38.460 -0.087 0.000 1.201 48 Y HN 0.389 nan 8.280 nan 0.000 0.483 49 I N 4.536 125.209 120.570 0.171 0.000 2.359 49 I HA 0.304 4.471 4.170 -0.005 0.000 0.284 49 I C -0.538 175.621 176.117 0.071 0.000 1.018 49 I CA -0.287 61.071 61.300 0.096 0.000 1.173 49 I CB 0.626 38.670 38.000 0.073 0.000 1.326 49 I HN 0.397 nan 8.210 nan 0.000 0.462 50 I N 6.302 126.901 120.570 0.049 0.000 2.337 50 I HA 0.268 4.435 4.170 -0.005 0.000 0.285 50 I C 0.421 176.522 176.117 -0.026 0.000 1.041 50 I CA -0.717 60.594 61.300 0.019 0.000 1.199 50 I CB 0.427 38.447 38.000 0.033 0.000 1.370 50 I HN 0.454 nan 8.210 nan 0.000 0.470 51 E N 3.179 123.361 120.200 -0.030 0.000 2.428 51 E HA 0.025 4.372 4.350 -0.005 0.000 0.257 51 E C 0.184 176.733 176.600 -0.086 0.000 1.197 51 E CA 0.004 56.379 56.400 -0.041 0.000 0.974 51 E CB 0.725 30.409 29.700 -0.028 0.000 0.976 51 E HN 0.429 nan 8.360 nan 0.000 0.463 52 S N 0.975 116.629 115.700 -0.076 0.000 2.525 52 S HA -0.050 4.417 4.470 -0.005 0.000 0.285 52 S C 0.314 174.832 174.600 -0.137 0.000 1.283 52 S CA 0.411 58.548 58.200 -0.106 0.000 1.072 52 S CB -0.124 63.044 63.200 -0.054 0.000 0.867 52 S HN 0.498 nan 8.310 nan 0.000 0.492 53 K N 1.301 121.539 120.400 -0.271 0.000 3.251 53 K HA -0.135 4.182 4.320 -0.005 0.000 0.282 53 K C 0.157 176.631 176.600 -0.209 0.000 1.201 53 K CA 0.664 56.802 56.287 -0.247 0.000 0.827 53 K CB -1.748 30.744 32.500 -0.013 0.000 1.286 53 K HN 0.781 nan 8.250 nan 0.000 0.503 54 G N 0.774 109.376 108.800 -0.330 0.000 2.416 54 G HA2 0.625 4.583 3.960 -0.005 0.000 0.329 54 G HA3 0.625 4.583 3.960 -0.005 0.000 0.329 54 G C -1.215 173.626 174.900 -0.099 0.000 1.173 54 G CA -0.686 44.325 45.100 -0.147 0.000 0.929 54 G HN 0.067 nan 8.290 nan 0.000 0.475 55 L N 2.035 123.283 121.223 0.043 0.000 2.325 55 L HA 0.516 4.853 4.340 -0.005 0.000 0.281 55 L C -0.992 175.982 176.870 0.174 0.000 1.004 55 L CA -1.220 53.720 54.840 0.166 0.000 0.823 55 L CB 1.463 43.588 42.059 0.109 0.000 1.236 55 L HN 0.569 nan 8.230 nan 0.000 0.415 56 Y N 5.812 126.222 120.300 0.184 0.000 2.539 56 Y HA 0.440 4.987 4.550 -0.005 0.000 0.352 56 Y C -0.507 175.531 175.900 0.231 0.000 1.004 56 Y CA -0.364 57.822 58.100 0.144 0.000 1.278 56 Y CB 0.411 38.967 38.460 0.158 0.000 1.136 56 Y HN 0.610 nan 8.280 nan 0.000 0.528 57 L N 9.423 130.651 121.223 0.009 0.000 2.416 57 L HA 0.227 4.564 4.340 -0.005 0.000 0.272 57 L C -1.948 175.093 176.870 0.285 0.000 1.161 57 L CA -1.936 52.972 54.840 0.113 0.000 0.845 57 L CB 0.067 42.111 42.059 -0.026 0.000 1.119 57 L HN 0.589 nan 8.230 nan 0.000 0.464 58 P HA -0.095 nan 4.420 nan 0.000 0.259 58 P C -0.884 176.627 177.300 0.350 0.000 1.155 58 P CA 0.473 63.829 63.100 0.426 0.000 0.759 58 P CB 0.300 32.195 31.700 0.324 0.000 0.753 59 S N 3.080 119.011 115.700 0.385 0.000 2.549 59 S HA 0.860 5.327 4.470 -0.005 0.000 0.280 59 S C -0.785 173.913 174.600 0.163 0.000 1.109 59 S CA -0.785 57.469 58.200 0.089 0.000 0.905 59 S CB 1.323 64.509 63.200 -0.024 0.000 1.081 59 S HN 0.297 nan 8.310 nan 0.000 0.477 60 F N -0.336 119.581 119.950 -0.054 0.000 2.639 60 F HA 0.961 5.484 4.527 -0.005 0.000 0.339 60 F C -1.327 174.375 175.800 -0.164 0.000 1.071 60 F CA -1.831 56.198 58.000 0.049 0.000 0.994 60 F CB 0.629 39.624 39.000 -0.008 0.000 1.341 60 F HN 0.576 nan 8.300 nan 0.000 0.498 61 F N -0.948 119.155 119.950 0.254 0.000 2.675 61 F HA 0.422 4.946 4.527 -0.004 0.000 0.324 61 F C 1.011 176.870 175.800 0.098 0.000 1.106 61 F CA -0.708 57.378 58.000 0.143 0.000 0.970 61 F CB 2.322 41.373 39.000 0.086 0.000 1.385 61 F HN 0.588 nan 8.300 nan 0.000 0.489 62 S N -1.868 114.012 115.700 0.300 0.000 2.478 62 S HA 0.050 4.518 4.470 -0.005 0.000 0.222 62 S C 0.551 175.223 174.600 0.119 0.000 1.008 62 S CA 0.508 58.803 58.200 0.159 0.000 0.928 62 S CB -0.612 62.708 63.200 0.200 0.000 0.781 62 S HN 0.697 nan 8.310 nan 0.000 0.518 63 T N 0.133 114.779 114.554 0.154 0.000 2.945 63 T HA 0.812 5.159 4.350 -0.005 0.000 0.286 63 T C 0.004 174.689 174.700 -0.025 0.000 1.025 63 T CA -0.578 61.547 62.100 0.041 0.000 1.039 63 T CB 1.517 70.401 68.868 0.027 0.000 1.068 63 T HN 0.352 nan 8.240 nan 0.000 0.497 64 A N 1.878 124.646 122.820 -0.088 0.000 2.425 64 A HA 0.533 4.850 4.320 -0.005 0.000 0.242 64 A C 0.344 177.798 177.584 -0.217 0.000 1.077 64 A CA -0.406 51.550 52.037 -0.136 0.000 0.781 64 A CB 0.106 19.017 19.000 -0.148 0.000 1.020 64 A HN 0.825 nan 8.150 nan 0.000 0.494 65 K N 0.453 120.705 120.400 -0.246 0.000 2.328 65 K HA 0.645 4.962 4.320 -0.005 0.000 0.246 65 K C -1.697 174.740 176.600 -0.271 0.000 0.955 65 K CA -0.570 55.508 56.287 -0.347 0.000 0.817 65 K CB 1.994 34.245 32.500 -0.416 0.000 1.208 65 K HN 0.588 nan 8.250 nan 0.000 0.432 66 L N 2.326 123.329 121.223 -0.366 0.000 2.518 66 L HA 0.282 4.619 4.340 -0.005 0.000 0.262 66 L C -0.968 175.705 176.870 -0.328 0.000 0.982 66 L CA -0.219 54.468 54.840 -0.256 0.000 0.873 66 L CB 1.777 43.724 42.059 -0.187 0.000 1.198 66 L HN 0.633 nan 8.230 nan 0.000 0.427 67 S N 3.020 118.639 115.700 -0.135 0.000 2.713 67 S HA 0.631 5.098 4.470 -0.005 0.000 0.283 67 S C -0.969 173.736 174.600 0.174 0.000 1.161 67 S CA -0.373 57.759 58.200 -0.113 0.000 0.999 67 S CB 2.007 65.101 63.200 -0.177 0.000 1.039 67 S HN 0.430 nan 8.310 nan 0.000 0.548 68 F N 1.334 121.268 119.950 -0.027 0.000 2.653 68 F HA 0.364 4.889 4.527 -0.003 0.000 0.327 68 F C -0.721 175.034 175.800 -0.076 0.000 1.195 68 F CA -0.987 57.020 58.000 0.011 0.000 0.993 68 F CB 0.908 39.962 39.000 0.091 0.000 1.259 68 F HN 0.370 nan 8.300 nan 0.000 0.478 69 V N 5.295 124.852 119.914 -0.595 0.000 2.377 69 V HA 0.429 4.546 4.120 -0.005 0.000 0.254 69 V C 0.845 176.659 176.094 -0.466 0.000 1.060 69 V CA 0.578 62.624 62.300 -0.424 0.000 1.068 69 V CB -0.194 31.441 31.823 -0.313 0.000 1.113 69 V HN 0.951 nan 8.190 nan 0.000 0.484 70 A N 4.625 127.444 122.820 -0.002 0.000 1.898 70 A HA 0.145 4.462 4.320 -0.005 0.000 0.214 70 A C 1.181 178.845 177.584 0.133 0.000 1.183 70 A CA 0.937 53.152 52.037 0.297 0.000 0.622 70 A CB 0.024 19.286 19.000 0.437 0.000 0.824 70 A HN 0.760 nan 8.150 nan 0.000 0.444 71 K N -2.217 118.221 120.400 0.064 0.000 2.385 71 K HA 0.528 4.845 4.320 -0.005 0.000 0.248 71 K C 0.209 176.810 176.600 0.002 0.000 0.955 71 K CA -0.183 56.130 56.287 0.043 0.000 0.816 71 K CB 2.075 34.617 32.500 0.070 0.000 1.250 71 K HN 0.600 nan 8.250 nan 0.000 0.434 72 G N 1.244 110.046 108.800 0.003 0.000 2.499 72 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.232 72 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.232 72 G C -0.963 173.930 174.900 -0.011 0.000 1.251 72 G CA -0.002 45.096 45.100 -0.003 0.000 0.917 72 G HN 0.677 nan 8.290 nan 0.000 0.580 73 E N -1.496 118.702 120.200 -0.003 0.000 2.419 73 E HA 0.552 4.899 4.350 -0.005 0.000 0.285 73 E C -0.153 176.469 176.600 0.036 0.000 1.079 73 E CA 0.241 56.650 56.400 0.015 0.000 0.864 73 E CB 1.012 30.725 29.700 0.021 0.000 1.216 73 E HN 2.177 nan 8.360 nan 0.000 0.428 74 G N 1.413 110.259 108.800 0.077 0.000 2.341 74 G HA2 0.387 4.344 3.960 -0.005 0.000 0.299 74 G HA3 0.387 4.344 3.960 -0.005 0.000 0.299 74 G C -1.751 173.261 174.900 0.185 0.000 1.274 74 G CA -0.859 44.315 45.100 0.124 0.000 0.853 74 G HN 0.374 nan 8.290 nan 0.000 0.493 75 L N 0.104 121.494 121.223 0.278 0.000 2.334 75 L HA 0.910 5.247 4.340 -0.005 0.000 0.270 75 L C 0.055 176.981 176.870 0.092 0.000 1.018 75 L CA -0.937 54.048 54.840 0.242 0.000 0.811 75 L CB 1.963 44.286 42.059 0.441 0.000 1.271 75 L HN 0.912 nan 8.230 nan 0.000 0.443 76 M N 0.733 120.178 119.600 -0.259 0.000 2.471 76 M HA 0.790 5.267 4.480 -0.005 0.000 0.284 76 M C -1.236 174.430 176.300 -1.057 0.000 1.203 76 M CA -0.215 54.622 55.300 -0.772 0.000 0.915 76 M CB 2.210 34.473 32.600 -0.562 0.000 1.734 76 M HN 0.393 nan 8.290 nan 0.000 0.485 77 G N 2.266 110.066 108.800 -1.668 0.000 2.719 77 G HA2 0.725 4.682 3.960 -0.005 0.000 0.298 77 G HA3 0.725 4.682 3.960 -0.005 0.000 0.298 77 G C -1.549 172.874 174.900 -0.794 0.000 1.433 77 G CA -0.956 43.456 45.100 -1.146 0.000 1.034 77 G HN 0.845 nan 8.290 nan 0.000 0.517 78 R N -0.000 120.269 120.500 -0.385 0.000 2.549 78 R HA 0.664 5.001 4.340 -0.005 0.000 0.267 78 R C -0.789 175.475 176.300 -0.060 0.000 1.045 78 R CA -0.699 55.282 56.100 -0.198 0.000 1.115 78 R CB 2.063 32.277 30.300 -0.144 0.000 1.121 78 R HN 0.260 nan 8.270 nan 0.000 0.543 79 V N 2.795 122.710 119.914 0.002 0.000 2.516 79 V HA 0.115 4.232 4.120 -0.005 0.000 0.271 79 V C -0.327 175.767 176.094 0.000 0.000 0.992 79 V CA -0.811 61.513 62.300 0.039 0.000 0.857 79 V CB 1.256 33.144 31.823 0.110 0.000 1.047 79 V HN 0.585 nan 8.190 nan 0.000 0.455 80 V N 2.788 122.681 119.914 -0.035 0.000 2.732 80 V HA 0.571 4.688 4.120 -0.005 0.000 0.297 80 V C -1.896 174.162 176.094 -0.060 0.000 1.060 80 V CA -2.108 60.151 62.300 -0.069 0.000 1.038 80 V CB 0.899 32.661 31.823 -0.102 0.000 1.003 80 V HN 0.618 nan 8.190 nan 0.000 0.481 81 P HA 0.132 nan 4.420 nan 0.000 0.254 81 P C 0.994 178.257 177.300 -0.060 0.000 1.186 81 P CA 1.598 64.652 63.100 -0.076 0.000 0.868 81 P CB 0.091 31.730 31.700 -0.101 0.000 0.856 82 G N 2.324 111.100 108.800 -0.041 0.000 2.179 82 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.260 82 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.260 82 G C 0.293 175.173 174.900 -0.032 0.000 0.977 82 G CA -0.195 44.884 45.100 -0.035 0.000 0.641 82 G HN 0.600 nan 8.290 nan 0.000 0.533 83 c N 1.924 120.503 118.600 -0.035 0.000 2.637 83 c HA 0.622 5.189 4.570 -0.005 0.000 0.418 83 c C 1.684 175.760 174.090 -0.024 0.000 1.319 83 c CA -0.140 56.170 56.329 -0.033 0.000 1.949 83 c CB 0.000 42.486 42.510 -0.041 0.000 2.639 83 c HN 1.476 nan 8.230 nan 0.000 0.594 84 A N 3.455 126.260 122.820 -0.024 0.000 2.581 84 A HA 0.012 4.329 4.320 -0.005 0.000 0.257 84 A C 0.274 177.845 177.584 -0.022 0.000 1.022 84 A CA 0.546 52.570 52.037 -0.022 0.000 0.812 84 A CB -0.106 18.880 19.000 -0.023 0.000 0.918 84 A HN 0.885 nan 8.150 nan 0.000 0.516 85 E N 3.042 123.231 120.200 -0.018 0.000 1.861 85 E HA 0.384 4.731 4.350 -0.005 0.000 0.263 85 E C 0.637 177.206 176.600 -0.052 0.000 1.137 85 E CA 0.643 57.031 56.400 -0.020 0.000 0.944 85 E CB -0.119 29.584 29.700 0.005 0.000 1.092 85 E HN 0.808 nan 8.360 nan 0.000 0.420 139 F N 2.896 122.838 119.950 -0.013 0.000 2.310 139 F HA 0.322 4.846 4.527 -0.005 0.000 0.365 139 F C 1.723 177.520 175.800 -0.004 0.000 1.080 139 F CA -1.115 56.880 58.000 -0.009 0.000 1.187 139 F CB 1.479 40.474 39.000 -0.009 0.000 1.465 139 F HN 0.460 nan 8.300 nan 0.000 0.496 140 R N 0.459 121.049 120.500 0.150 0.000 2.404 140 R HA 0.047 4.384 4.340 -0.005 0.000 0.236 140 R C -0.580 175.782 176.300 0.103 0.000 1.044 140 R CA -0.040 56.114 56.100 0.090 0.000 1.133 140 R CB -0.829 29.495 30.300 0.041 0.000 1.142 140 R HN 0.336 nan 8.270 nan 0.000 0.512 141 D N 1.692 122.206 120.400 0.190 0.000 2.425 141 D HA 0.079 4.717 4.640 -0.005 0.000 0.247 141 D C -0.547 175.792 176.300 0.065 0.000 1.147 141 D CA 0.250 54.350 54.000 0.168 0.000 0.879 141 D CB 0.643 41.580 40.800 0.228 0.000 1.179 141 D HN 0.134 nan 8.370 nan 0.000 0.456 142 M N 3.638 123.258 119.600 0.034 0.000 2.149 142 M HA 0.315 4.792 4.480 -0.005 0.000 0.342 142 M C -0.855 175.441 176.300 -0.006 0.000 1.068 142 M CA -0.578 54.681 55.300 -0.069 0.000 0.991 142 M CB 1.349 33.927 32.600 -0.037 0.000 1.596 142 M HN 0.516 nan 8.290 nan 0.000 0.439 143 H N 0.060 119.120 119.070 -0.015 0.000 3.008 143 H HA 0.462 5.015 4.556 -0.005 0.000 0.354 143 H C -1.440 173.892 175.328 0.006 0.000 1.252 143 H CA -1.185 54.861 56.048 -0.004 0.000 1.117 143 H CB 0.869 30.620 29.762 -0.019 0.000 1.857 143 H HN 0.502 nan 8.280 nan 0.000 0.547 144 Q N 0.972 120.880 119.800 0.180 0.000 2.394 144 Q HA 0.088 4.425 4.340 -0.005 0.000 0.248 144 Q C -0.014 176.059 176.000 0.121 0.000 0.992 144 Q CA -0.614 55.247 55.803 0.096 0.000 0.888 144 Q CB 0.911 29.693 28.738 0.072 0.000 1.257 144 Q HN 0.418 nan 8.270 nan 0.000 0.462 145 K N 1.816 122.230 120.400 0.023 0.000 2.440 145 K HA -0.052 4.265 4.320 -0.005 0.000 0.275 145 K C -1.086 175.496 176.600 -0.030 0.000 1.082 145 K CA 0.236 56.518 56.287 -0.008 0.000 1.135 145 K CB 0.032 32.502 32.500 -0.050 0.000 0.864 145 K HN 0.338 nan 8.250 nan 0.000 0.479 146 V N 5.447 125.364 119.914 0.005 0.000 2.385 146 V HA 0.134 4.251 4.120 -0.005 0.000 0.269 146 V C 0.822 176.752 176.094 -0.273 0.000 1.043 146 V CA -0.282 61.972 62.300 -0.077 0.000 0.906 146 V CB 1.004 32.877 31.823 0.084 0.000 0.995 146 V HN 0.720 nan 8.190 nan 0.000 0.467 147 E N 2.903 122.867 120.200 -0.394 0.000 2.330 147 E HA 0.501 4.848 4.350 -0.005 0.000 0.256 147 E C -1.115 175.149 176.600 -0.560 0.000 1.146 147 E CA -0.765 55.252 56.400 -0.638 0.000 0.945 147 E CB 0.909 30.391 29.700 -0.363 0.000 1.182 147 E HN 0.878 nan 8.360 nan 0.000 0.480 148 H N -0.077 118.983 119.070 -0.016 0.000 2.744 148 H HA 0.415 4.968 4.556 -0.005 0.000 0.339 148 H C -0.635 174.693 175.328 0.000 0.000 1.004 148 H CA -0.835 55.221 56.048 0.014 0.000 1.257 148 H CB 0.237 30.013 29.762 0.024 0.000 1.552 148 H HN 0.370 nan 8.280 nan 0.000 0.522 149 I N 0.026 120.666 120.570 0.118 0.000 2.646 149 I HA 0.776 4.943 4.170 -0.005 0.000 0.299 149 I C -0.593 175.540 176.117 0.027 0.000 1.036 149 I CA -1.091 60.242 61.300 0.055 0.000 1.074 149 I CB 2.742 40.768 38.000 0.044 0.000 1.258 149 I HN 0.557 nan 8.210 nan 0.000 0.430 150 R N 3.186 123.670 120.500 -0.027 0.000 2.740 150 R HA 0.385 4.722 4.340 -0.005 0.000 0.273 150 R C -1.133 175.096 176.300 -0.119 0.000 0.998 150 R CA -0.463 55.609 56.100 -0.047 0.000 0.900 150 R CB 2.422 32.704 30.300 -0.030 0.000 1.223 150 R HN 0.859 nan 8.270 nan 0.000 0.466 151 T N 1.691 116.177 114.554 -0.113 0.000 2.849 151 T HA 0.197 4.544 4.350 -0.005 0.000 0.289 151 T C 1.082 175.665 174.700 -0.195 0.000 1.010 151 T CA 1.996 63.996 62.100 -0.168 0.000 1.161 151 T CB 0.352 69.181 68.868 -0.064 0.000 0.989 151 T HN 0.829 nan 8.240 nan 0.000 0.523 152 G N 3.726 112.276 108.800 -0.416 0.000 2.391 152 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.204 152 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.204 152 G C -0.135 174.545 174.900 -0.366 0.000 1.012 152 G CA -0.446 44.485 45.100 -0.280 0.000 0.651 152 G HN 0.658 nan 8.290 nan 0.000 0.494 153 D N 1.684 121.867 120.400 -0.361 0.000 2.443 153 D HA 0.466 5.103 4.640 -0.005 0.000 0.239 153 D C -0.024 176.127 176.300 -0.249 0.000 1.136 153 D CA 1.042 54.910 54.000 -0.219 0.000 0.879 153 D CB 1.088 41.806 40.800 -0.138 0.000 1.195 153 D HN 0.144 nan 8.370 nan 0.000 0.443 154 T N 2.404 116.934 114.554 -0.040 0.000 2.847 154 T HA 0.451 4.798 4.350 -0.005 0.000 0.291 154 T C 0.057 174.795 174.700 0.064 0.000 0.998 154 T CA -0.514 61.643 62.100 0.095 0.000 0.967 154 T CB 0.544 69.524 68.868 0.187 0.000 0.954 154 T HN 0.096 nan 8.240 nan 0.000 0.441 155 I N 2.989 123.594 120.570 0.058 0.000 2.339 155 I HA 0.595 4.762 4.170 -0.005 0.000 0.290 155 I C 0.493 176.626 176.117 0.027 0.000 0.994 155 I CA -0.577 60.745 61.300 0.036 0.000 1.191 155 I CB 1.434 39.460 38.000 0.044 0.000 1.343 155 I HN 0.674 nan 8.210 nan 0.000 0.458 156 A N 4.638 127.477 122.820 0.032 0.000 2.328 156 A HA 0.797 5.114 4.320 -0.005 0.000 0.284 156 A C -0.132 177.487 177.584 0.058 0.000 1.160 156 A CA -0.206 51.850 52.037 0.033 0.000 0.818 156 A CB 0.196 19.233 19.000 0.061 0.000 1.087 156 A HN 0.666 nan 8.150 nan 0.000 0.504 157 T N 2.781 117.354 114.554 0.032 0.000 2.881 157 T HA 0.423 4.770 4.350 -0.005 0.000 0.290 157 T C -0.243 174.517 174.700 0.099 0.000 1.000 157 T CA -0.390 61.758 62.100 0.081 0.000 0.978 157 T CB 0.704 69.582 68.868 0.018 0.000 0.997 157 T HN 0.719 nan 8.240 nan 0.000 0.443 158 H N 2.005 121.065 119.070 -0.016 0.000 2.581 158 H HA 0.230 4.783 4.556 -0.005 0.000 0.369 158 H C -2.286 173.037 175.328 -0.009 0.000 1.351 158 H CA -1.939 54.098 56.048 -0.019 0.000 1.434 158 H CB 0.564 30.308 29.762 -0.029 0.000 1.558 158 H HN 0.233 nan 8.280 nan 0.000 0.608 159 P HA 0.039 nan 4.420 nan 0.000 0.271 159 P C 0.660 177.980 177.300 0.035 0.000 1.233 159 P CA 0.862 63.998 63.100 0.061 0.000 0.764 159 P CB 0.533 32.233 31.700 -0.000 0.000 0.825 160 G N 1.716 110.536 108.800 0.032 0.000 2.213 160 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.226 160 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.226 160 G C 0.031 174.852 174.900 -0.132 0.000 0.992 160 G CA -0.284 44.710 45.100 -0.175 0.000 0.632 160 G HN 0.499 nan 8.290 nan 0.000 0.511 161 V N 2.035 121.968 119.914 0.032 0.000 2.555 161 V HA 0.627 4.744 4.120 -0.005 0.000 0.286 161 V C 1.011 177.209 176.094 0.173 0.000 1.044 161 V CA 0.077 62.405 62.300 0.048 0.000 1.026 161 V CB 1.198 33.042 31.823 0.035 0.000 0.981 161 V HN 1.081 nan 8.190 nan 0.000 0.480 162 A N 5.404 128.325 122.820 0.169 0.000 2.327 162 A HA 0.657 4.974 4.320 -0.005 0.000 0.283 162 A C -0.162 177.533 177.584 0.185 0.000 1.127 162 A CA -0.379 51.823 52.037 0.275 0.000 0.810 162 A CB 0.657 19.833 19.000 0.295 0.000 1.066 162 A HN 0.823 nan 8.150 nan 0.000 0.492 163 Q N 1.112 121.045 119.800 0.221 0.000 2.389 163 Q HA 0.505 4.842 4.340 -0.005 0.000 0.277 163 Q C -1.611 174.476 176.000 0.144 0.000 1.082 163 Q CA -0.528 55.284 55.803 0.015 0.000 0.810 163 Q CB 2.607 31.319 28.738 -0.043 0.000 1.374 163 Q HN 0.912 nan 8.270 nan 0.000 0.422 164 W N 1.712 122.903 121.300 -0.181 0.000 3.107 164 W HA 0.697 5.354 4.660 -0.004 0.000 0.331 164 W C -2.147 174.179 176.519 -0.322 0.000 1.204 164 W CA -0.885 56.451 57.345 -0.015 0.000 1.184 164 W CB 0.638 30.169 29.460 0.117 0.000 1.421 164 W HN 0.501 nan 8.180 nan 0.000 0.544 165 F N 1.987 122.252 119.950 0.525 0.000 2.551 165 F HA 0.512 5.037 4.527 -0.005 0.000 0.316 165 F C -1.168 174.931 175.800 0.499 0.000 1.089 165 F CA -1.263 56.939 58.000 0.336 0.000 0.915 165 F CB 2.324 41.417 39.000 0.155 0.000 1.186 165 F HN 0.322 nan 8.300 nan 0.000 0.456 166 Y N 2.469 123.031 120.300 0.436 0.000 2.346 166 Y HA 0.286 4.833 4.550 -0.005 0.000 0.332 166 Y C -0.748 175.223 175.900 0.119 0.000 0.985 166 Y CA -1.073 57.139 58.100 0.186 0.000 1.112 166 Y CB 1.398 39.861 38.460 0.005 0.000 1.170 166 Y HN 0.688 nan 8.280 nan 0.000 0.447 167 N N 4.871 123.219 118.700 -0.588 0.000 2.508 167 N HA 0.004 4.742 4.740 -0.005 0.000 0.253 167 N C -0.101 175.019 175.510 -0.651 0.000 1.145 167 N CA -0.057 52.729 53.050 -0.439 0.000 0.973 167 N CB 0.574 38.894 38.487 -0.278 0.000 1.305 167 N HN 0.866 nan 8.380 nan 0.000 0.506 168 D N 2.634 122.905 120.400 -0.216 0.000 2.277 168 D HA -0.009 4.628 4.640 -0.005 0.000 0.208 168 D C 1.210 177.534 176.300 0.040 0.000 0.962 168 D CA 0.067 54.118 54.000 0.085 0.000 0.865 168 D CB -0.108 40.913 40.800 0.368 0.000 0.939 168 D HN 0.399 nan 8.370 nan 0.000 0.510 169 G N -0.519 108.282 108.800 0.001 0.000 2.611 169 G HA2 0.030 3.987 3.960 -0.005 0.000 0.273 169 G HA3 0.030 3.987 3.960 -0.005 0.000 0.273 169 G C 0.557 175.448 174.900 -0.015 0.000 1.305 169 G CA -0.555 44.550 45.100 0.008 0.000 1.010 169 G HN 0.153 nan 8.290 nan 0.000 0.509 170 N N -1.027 117.672 118.700 -0.001 0.000 2.220 170 N HA 0.047 4.784 4.740 -0.005 0.000 0.195 170 N C 0.508 176.014 175.510 -0.006 0.000 1.123 170 N CA 0.086 53.133 53.050 -0.004 0.000 0.874 170 N CB 0.736 39.229 38.487 0.009 0.000 0.995 170 N HN 0.469 nan 8.380 nan 0.000 0.498 171 Q N 0.973 120.770 119.800 -0.005 0.000 2.204 171 Q HA 0.392 4.729 4.340 -0.005 0.000 0.254 171 Q C -2.516 173.477 176.000 -0.011 0.000 0.981 171 Q CA -1.821 53.981 55.803 -0.002 0.000 0.897 171 Q CB 1.324 30.067 28.738 0.009 0.000 1.273 171 Q HN -0.013 nan 8.270 nan 0.000 0.464 172 P HA -0.019 nan 4.420 nan 0.000 0.269 172 P C -1.121 176.178 177.300 -0.003 0.000 1.209 172 P CA -0.138 62.960 63.100 -0.003 0.000 0.776 172 P CB 0.366 32.075 31.700 0.016 0.000 0.876 173 L N 4.743 125.959 121.223 -0.011 0.000 2.283 173 L HA 0.289 4.626 4.340 -0.005 0.000 0.281 173 L C -0.971 175.893 176.870 -0.010 0.000 1.033 173 L CA -0.365 54.467 54.840 -0.015 0.000 0.848 173 L CB 0.474 42.520 42.059 -0.022 0.000 1.226 173 L HN 0.005 nan 8.230 nan 0.000 0.429 174 V N 7.105 127.017 119.914 -0.003 0.000 2.368 174 V HA 0.352 4.470 4.120 -0.005 0.000 0.266 174 V C 0.301 176.351 176.094 -0.073 0.000 1.045 174 V CA -0.080 62.222 62.300 0.004 0.000 0.899 174 V CB 0.921 32.786 31.823 0.070 0.000 1.006 174 V HN 0.564 nan 8.190 nan 0.000 0.470 175 I N 5.708 126.173 120.570 -0.175 0.000 2.411 175 I HA 0.368 4.535 4.170 -0.005 0.000 0.284 175 I C -0.366 175.448 176.117 -0.505 0.000 1.012 175 I CA -0.584 60.500 61.300 -0.360 0.000 1.119 175 I CB 1.977 39.619 38.000 -0.597 0.000 1.261 175 I HN 0.265 nan 8.210 nan 0.000 0.448 176 V N 6.130 125.825 119.914 -0.365 0.000 2.407 176 V HA 0.522 4.640 4.120 -0.005 0.000 0.278 176 V C -0.086 175.671 176.094 -0.562 0.000 1.037 176 V CA 0.058 62.044 62.300 -0.525 0.000 0.900 176 V CB 1.776 33.341 31.823 -0.430 0.000 0.983 176 V HN 0.882 nan 8.190 nan 0.000 0.459 177 S N 4.309 119.415 115.700 -0.990 0.000 2.564 177 S HA 0.757 5.224 4.470 -0.005 0.000 0.274 177 S C -0.899 173.035 174.600 -1.111 0.000 1.124 177 S CA -0.738 56.906 58.200 -0.925 0.000 0.869 177 S CB 1.900 64.644 63.200 -0.760 0.000 1.105 177 S HN 0.581 nan 8.310 nan 0.000 0.472 178 V N 2.210 121.533 119.914 -0.984 0.000 2.815 178 V HA 0.718 4.835 4.120 -0.005 0.000 0.314 178 V C -1.698 174.104 176.094 -0.487 0.000 1.064 178 V CA -1.158 60.756 62.300 -0.644 0.000 0.952 178 V CB 1.630 33.057 31.823 -0.660 0.000 1.020 178 V HN 0.888 nan 8.190 nan 0.000 0.439 179 L N 4.132 125.170 121.223 -0.308 0.000 2.372 179 L HA 0.510 4.847 4.340 -0.005 0.000 0.274 179 L C -1.039 175.742 176.870 -0.148 0.000 0.988 179 L CA -0.610 54.080 54.840 -0.250 0.000 0.833 179 L CB 1.804 43.732 42.059 -0.218 0.000 1.236 179 L HN 0.518 nan 8.230 nan 0.000 0.410 180 D N 2.971 123.295 120.400 -0.127 0.000 2.435 180 D HA 0.154 4.791 4.640 -0.005 0.000 0.230 180 D C 0.700 176.977 176.300 -0.039 0.000 1.215 180 D CA -0.234 53.724 54.000 -0.070 0.000 0.947 180 D CB 1.082 41.843 40.800 -0.064 0.000 1.048 180 D HN 0.275 nan 8.370 nan 0.000 0.512 181 L N 3.159 124.369 121.223 -0.023 0.000 2.109 181 L HA 0.069 4.406 4.340 -0.005 0.000 0.207 181 L C 2.258 179.141 176.870 0.022 0.000 1.086 181 L CA 1.121 55.960 54.840 -0.001 0.000 0.760 181 L CB -1.124 40.933 42.059 -0.003 0.000 0.910 181 L HN 0.478 nan 8.230 nan 0.000 0.437 182 A N -1.610 121.227 122.820 0.029 0.000 2.206 182 A HA 0.025 4.342 4.320 -0.005 0.000 0.211 182 A C 1.445 179.068 177.584 0.065 0.000 1.158 182 A CA 0.442 52.510 52.037 0.051 0.000 0.761 182 A CB -0.420 18.614 19.000 0.057 0.000 0.801 182 A HN 0.316 nan 8.150 nan 0.000 0.473 183 S N -0.324 115.405 115.700 0.048 0.000 2.565 183 S HA 0.183 4.650 4.470 -0.005 0.000 0.276 183 S C 1.222 175.867 174.600 0.075 0.000 1.326 183 S CA 0.252 58.495 58.200 0.072 0.000 1.045 183 S CB 0.254 63.460 63.200 0.010 0.000 0.918 183 S HN 0.734 nan 8.310 nan 0.000 0.505 184 H N 2.698 121.782 119.070 0.024 0.000 2.518 184 H HA -0.063 4.490 4.556 -0.005 0.000 0.292 184 H C 1.497 176.838 175.328 0.023 0.000 1.068 184 H CA 1.595 57.658 56.048 0.026 0.000 1.275 184 H CB -0.168 29.611 29.762 0.028 0.000 1.375 184 H HN 0.737 nan 8.280 nan 0.000 0.563 185 Q N 0.427 119.981 119.800 -0.410 0.000 2.369 185 Q HA -0.088 4.249 4.340 -0.005 0.000 0.206 185 Q C 0.338 176.270 176.000 -0.113 0.000 0.963 185 Q CA 0.617 56.231 55.803 -0.316 0.000 0.894 185 Q CB -0.061 28.502 28.738 -0.291 0.000 0.965 185 Q HN 0.405 nan 8.270 nan 0.000 0.475 186 N N 1.627 120.295 118.700 -0.053 0.000 2.439 186 N HA -0.013 4.724 4.740 -0.005 0.000 0.243 186 N C 0.183 175.712 175.510 0.030 0.000 1.088 186 N CA 0.116 53.172 53.050 0.010 0.000 0.940 186 N CB 0.675 39.178 38.487 0.027 0.000 1.180 186 N HN 0.049 nan 8.380 nan 0.000 0.505 187 Q N 2.181 122.003 119.800 0.037 0.000 2.320 187 Q HA 0.060 4.397 4.340 -0.005 0.000 0.201 187 Q C 0.230 176.266 176.000 0.061 0.000 0.910 187 Q CA 0.085 55.915 55.803 0.045 0.000 0.946 187 Q CB 0.519 29.279 28.738 0.036 0.000 1.062 187 Q HN 0.524 nan 8.270 nan 0.000 0.503 188 L N -0.364 120.905 121.223 0.076 0.000 2.597 188 L HA 0.239 4.576 4.340 -0.005 0.000 0.188 188 L C 0.549 177.460 176.870 0.068 0.000 1.333 188 L CA 1.072 55.965 54.840 0.087 0.000 1.543 188 L CB -0.021 42.116 42.059 0.130 0.000 1.504 188 L HN -0.075 nan 8.230 nan 0.000 0.813 189 D N -2.160 118.285 120.400 0.074 0.000 2.559 189 D HA 0.309 4.946 4.640 -0.005 0.000 0.250 189 D C -0.581 175.755 176.300 0.059 0.000 1.135 189 D CA -0.546 53.492 54.000 0.063 0.000 0.955 189 D CB 2.009 42.853 40.800 0.074 0.000 1.442 189 D HN -0.168 nan 8.370 nan 0.000 0.471 190 R N 1.083 121.618 120.500 0.059 0.000 4.464 190 R HA 0.291 4.628 4.340 -0.005 0.000 0.229 190 R C -0.873 175.483 176.300 0.092 0.000 1.916 190 R CA 0.015 56.156 56.100 0.069 0.000 1.601 190 R CB -0.978 29.365 30.300 0.071 0.000 1.315 190 R HN 0.174 nan 8.270 nan 0.000 0.725 191 N N 0.107 118.834 118.700 0.045 0.000 2.336 191 N HA 0.264 5.001 4.740 -0.005 0.000 0.290 191 N C -2.919 172.591 175.510 -0.000 0.000 1.058 191 N CA -1.705 51.352 53.050 0.011 0.000 0.865 191 N CB 2.526 41.103 38.487 0.149 0.000 1.581 191 N HN -0.125 nan 8.380 nan 0.000 0.480 192 P HA 0.096 nan 4.420 nan 0.000 0.261 192 P C -0.610 176.886 177.300 0.327 0.000 1.203 192 P CA 0.361 63.518 63.100 0.094 0.000 0.767 192 P CB 0.325 32.014 31.700 -0.019 0.000 0.785 193 R N 5.328 126.011 120.500 0.304 0.000 2.312 193 R HA 0.345 4.682 4.340 -0.005 0.000 0.310 193 R C -2.565 173.813 176.300 0.130 0.000 1.064 193 R CA -1.829 54.418 56.100 0.245 0.000 0.983 193 R CB 1.296 31.718 30.300 0.204 0.000 1.139 193 R HN 0.327 nan 8.270 nan 0.000 0.536 194 P HA 0.177 nan 4.420 nan 0.000 0.285 194 P C -0.849 176.061 177.300 -0.651 0.000 1.259 194 P CA -0.188 62.410 63.100 -0.837 0.000 0.794 194 P CB 0.536 31.688 31.700 -0.914 0.000 0.940 195 F N 2.245 121.541 119.950 -1.090 0.000 2.325 195 F HA 0.333 4.857 4.527 -0.005 0.000 0.369 195 F C 0.208 175.479 175.800 -0.881 0.000 1.095 195 F CA -0.934 56.525 58.000 -0.903 0.000 1.082 195 F CB 0.697 38.944 39.000 -1.255 0.000 1.289 195 F HN 0.243 nan 8.300 nan 0.000 0.462 196 Y N 3.446 123.617 120.300 -0.215 0.000 2.377 196 Y HA 0.128 4.675 4.550 -0.005 0.000 0.330 196 Y C 0.730 176.594 175.900 -0.059 0.000 1.108 196 Y CA -0.444 57.572 58.100 -0.139 0.000 1.308 196 Y CB 0.653 39.038 38.460 -0.125 0.000 1.216 196 Y HN 0.520 nan 8.280 nan 0.000 0.518 197 L N 2.440 123.750 121.223 0.145 0.000 2.529 197 L HA 0.186 4.523 4.340 -0.005 0.000 0.223 197 L C 1.578 178.521 176.870 0.121 0.000 1.113 197 L CA 1.166 56.100 54.840 0.157 0.000 0.861 197 L CB -0.387 41.791 42.059 0.199 0.000 1.012 197 L HN 0.885 nan 8.230 nan 0.000 0.461 198 A N -1.996 120.879 122.820 0.091 0.000 1.704 198 A HA 0.452 4.769 4.320 -0.005 0.000 0.205 198 A C 1.304 178.875 177.584 -0.021 0.000 1.837 198 A CA 0.384 52.438 52.037 0.029 0.000 1.364 198 A CB -0.724 18.280 19.000 0.007 0.000 1.377 198 A HN 0.175 nan 8.150 nan 0.000 0.390 199 G N 1.214 109.980 108.800 -0.058 0.000 2.365 199 G HA2 0.353 4.310 3.960 -0.005 0.000 0.249 199 G HA3 0.353 4.310 3.960 -0.005 0.000 0.249 199 G C -0.254 174.526 174.900 -0.199 0.000 1.288 199 G CA -0.032 44.958 45.100 -0.183 0.000 0.887 199 G HN 0.439 nan 8.290 nan 0.000 0.524 200 N N 1.326 119.925 118.700 -0.170 0.000 2.438 200 N HA 0.146 4.883 4.740 -0.005 0.000 0.282 200 N C -1.059 174.339 175.510 -0.187 0.000 1.037 200 N CA -0.579 52.385 53.050 -0.144 0.000 0.942 200 N CB 1.062 39.495 38.487 -0.091 0.000 1.136 200 N HN 0.424 nan 8.380 nan 0.000 0.481 201 N N 4.610 123.205 118.700 -0.175 0.000 2.531 201 N HA 0.395 5.132 4.740 -0.005 0.000 0.268 201 N C -2.291 173.168 175.510 -0.084 0.000 1.023 201 N CA -2.040 50.917 53.050 -0.155 0.000 0.896 201 N CB 1.883 40.250 38.487 -0.201 0.000 1.233 201 N HN 0.320 nan 8.380 nan 0.000 0.512 202 P HA -0.104 nan 4.420 nan 0.000 0.218 202 P C 0.688 177.965 177.300 -0.038 0.000 1.149 202 P CA 1.283 64.353 63.100 -0.050 0.000 0.817 202 P CB 0.316 31.990 31.700 -0.044 0.000 0.785 203 Q N -0.743 119.044 119.800 -0.022 0.000 2.224 203 Q HA 0.101 4.438 4.340 -0.005 0.000 0.203 203 Q C 1.259 177.242 176.000 -0.027 0.000 0.970 203 Q CA 0.756 56.555 55.803 -0.006 0.000 0.865 203 Q CB -0.612 28.146 28.738 0.033 0.000 0.922 203 Q HN 0.184 nan 8.270 nan 0.000 0.445 204 G N 1.649 110.433 108.800 -0.027 0.000 2.752 204 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.234 204 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.234 204 G C -0.575 174.193 174.900 -0.218 0.000 1.367 204 G CA -0.351 44.695 45.100 -0.091 0.000 0.879 204 G HN 0.381 nan 8.290 nan 0.000 0.563 205 Q N 0.548 120.036 119.800 -0.519 0.000 3.151 205 Q HA 0.219 4.556 4.340 -0.005 0.000 0.277 205 Q C 2.159 177.520 176.000 -1.065 0.000 1.343 205 Q CA 0.333 55.329 55.803 -1.345 0.000 0.925 205 Q CB -0.162 27.936 28.738 -1.065 0.000 1.771 205 Q HN 1.200 nan 8.270 nan 0.000 0.514 206 V N -2.330 117.229 119.914 -0.591 0.000 2.688 206 V HA -0.219 3.898 4.120 -0.005 0.000 0.256 206 V C 1.409 177.220 176.094 -0.472 0.000 1.084 206 V CA 1.454 63.524 62.300 -0.384 0.000 1.103 206 V CB -0.926 30.747 31.823 -0.251 0.000 0.688 206 V HN 0.808 nan 8.190 nan 0.000 0.480 207 W N 0.086 121.217 121.300 -0.282 0.000 3.180 207 W HA 0.544 5.201 4.660 -0.005 0.000 0.254 207 W C 0.597 177.253 176.519 0.230 0.000 1.318 207 W CA -0.849 56.488 57.345 -0.014 0.000 1.608 207 W CB -0.600 28.966 29.460 0.176 0.000 1.124 207 W HN 0.131 nan 8.180 nan 0.000 0.694 208 I N 1.516 121.909 120.570 -0.294 0.000 2.577 208 I HA 0.135 4.302 4.170 -0.005 0.000 0.305 208 I C 1.518 177.623 176.117 -0.020 0.000 0.986 208 I CA -0.630 60.628 61.300 -0.070 0.000 1.189 208 I CB 2.008 39.844 38.000 -0.272 0.000 1.355 208 I HN -0.034 nan 8.210 nan 0.000 0.476 209 E N 2.754 122.988 120.200 0.057 0.000 2.216 209 E HA -0.006 4.341 4.350 -0.005 0.000 0.192 209 E C 1.169 177.733 176.600 -0.061 0.000 0.988 209 E CA 0.321 56.700 56.400 -0.035 0.000 0.834 209 E CB 0.255 29.903 29.700 -0.086 0.000 0.772 209 E HN 0.860 nan 8.360 nan 0.000 0.479 210 G N 0.041 108.804 108.800 -0.063 0.000 4.644 210 G HA2 0.079 4.036 3.960 -0.005 0.000 0.307 210 G HA3 0.079 4.036 3.960 -0.005 0.000 0.307 210 G C 0.509 175.354 174.900 -0.093 0.000 1.331 210 G CA -0.411 44.648 45.100 -0.068 0.000 1.059 210 G HN -0.058 nan 8.290 nan 0.000 0.590 211 R N 0.501 120.928 120.500 -0.121 0.000 2.365 211 R HA 0.132 4.469 4.340 -0.005 0.000 0.223 211 R C 0.433 176.663 176.300 -0.117 0.000 0.899 211 R CA -0.223 55.789 56.100 -0.148 0.000 1.059 211 R CB 0.217 30.377 30.300 -0.234 0.000 1.086 211 R HN 0.560 nan 8.270 nan 0.000 0.522 212 E N 2.193 122.338 120.200 -0.092 0.000 2.122 212 E HA -0.276 4.071 4.350 -0.005 0.000 0.198 212 E C -0.671 175.888 176.600 -0.069 0.000 1.352 212 E CA 0.505 56.863 56.400 -0.069 0.000 0.705 212 E CB -1.171 28.495 29.700 -0.056 0.000 1.084 212 E HN 0.352 nan 8.360 nan 0.000 0.337 213 Q N -2.748 117.005 119.800 -0.080 0.000 2.494 213 Q HA -0.263 4.074 4.340 -0.005 0.000 0.272 213 Q C -0.038 175.922 176.000 -0.068 0.000 1.145 213 Q CA 1.477 57.240 55.803 -0.067 0.000 0.943 213 Q CB -1.260 27.452 28.738 -0.044 0.000 1.338 213 Q HN 0.720 nan 8.270 nan 0.000 0.492 214 Q N -0.349 119.400 119.800 -0.085 0.000 2.215 214 Q HA 0.753 5.090 4.340 -0.005 0.000 0.256 214 Q C -2.576 173.372 176.000 -0.086 0.000 0.972 214 Q CA -2.310 53.447 55.803 -0.078 0.000 0.889 214 Q CB 1.161 29.853 28.738 -0.077 0.000 1.281 214 Q HN -0.137 nan 8.270 nan 0.000 0.456 215 P HA 0.049 nan 4.420 nan 0.000 0.279 215 P C -1.414 175.840 177.300 -0.077 0.000 1.252 215 P CA -0.504 62.555 63.100 -0.069 0.000 0.811 215 P CB 0.669 32.335 31.700 -0.057 0.000 1.035 216 Q N 1.845 121.604 119.800 -0.069 0.000 2.348 216 Q HA 0.240 4.577 4.340 -0.005 0.000 0.265 216 Q C -0.675 175.294 176.000 -0.051 0.000 0.998 216 Q CA -0.791 54.977 55.803 -0.059 0.000 0.831 216 Q CB 0.786 29.512 28.738 -0.020 0.000 1.251 216 Q HN 0.278 nan 8.270 nan 0.000 0.456 217 K N 2.151 122.521 120.400 -0.050 0.000 2.106 217 K HA 0.285 4.602 4.320 -0.005 0.000 0.246 217 K C 0.042 176.634 176.600 -0.012 0.000 0.987 217 K CA -0.824 55.438 56.287 -0.042 0.000 0.904 217 K CB 0.468 32.941 32.500 -0.044 0.000 1.071 217 K HN 0.692 nan 8.250 nan 0.000 0.453 218 N N -0.330 118.372 118.700 0.003 0.000 2.326 218 N HA -0.015 4.722 4.740 -0.005 0.000 0.239 218 N C 0.992 176.527 175.510 0.041 0.000 1.301 218 N CA -0.121 52.958 53.050 0.050 0.000 0.909 218 N CB 0.282 38.803 38.487 0.056 0.000 1.156 218 N HN 0.627 nan 8.380 nan 0.000 0.462 219 I N -0.738 119.881 120.570 0.083 0.000 2.208 219 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 219 I C 1.572 177.754 176.117 0.109 0.000 1.097 219 I CA 0.923 62.279 61.300 0.093 0.000 1.363 219 I CB -0.319 37.815 38.000 0.223 0.000 1.051 219 I HN 0.437 nan 8.210 nan 0.000 0.413 220 L N 0.748 122.097 121.223 0.209 0.000 2.079 220 L HA -0.271 4.066 4.340 -0.005 0.000 0.210 220 L C 2.267 179.255 176.870 0.197 0.000 1.081 220 L CA 1.664 56.684 54.840 0.301 0.000 0.752 220 L CB -1.713 40.481 42.059 0.226 0.000 0.896 220 L HN 0.408 nan 8.230 nan 0.000 0.433 221 N N 0.039 118.786 118.700 0.078 0.000 2.334 221 N HA -0.178 4.559 4.740 -0.005 0.000 0.187 221 N C 1.739 177.232 175.510 -0.030 0.000 1.016 221 N CA 1.235 54.300 53.050 0.025 0.000 0.879 221 N CB 0.061 38.544 38.487 -0.008 0.000 0.965 221 N HN 0.445 nan 8.380 nan 0.000 0.438 222 G N -0.676 108.040 108.800 -0.140 0.000 2.448 222 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.218 222 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.218 222 G C 0.312 174.979 174.900 -0.388 0.000 1.135 222 G CA 0.060 44.955 45.100 -0.341 0.000 0.784 222 G HN 0.165 nan 8.290 nan 0.000 0.543 223 F N 1.374 121.354 119.950 0.050 0.000 2.399 223 F HA 0.398 4.922 4.527 -0.005 0.000 0.328 223 F C 1.135 176.959 175.800 0.040 0.000 1.084 223 F CA -1.133 56.895 58.000 0.047 0.000 1.053 223 F CB 0.747 39.783 39.000 0.061 0.000 1.209 223 F HN -0.130 nan 8.300 nan 0.000 0.502 224 T N -0.106 114.584 114.554 0.227 0.000 2.933 224 T HA 0.042 4.389 4.350 -0.005 0.000 0.306 224 T C -2.076 172.710 174.700 0.144 0.000 1.045 224 T CA -1.118 61.065 62.100 0.137 0.000 1.143 224 T CB 0.576 69.504 68.868 0.100 0.000 1.003 224 T HN 0.335 nan 8.240 nan 0.000 0.540 225 P HA -0.053 nan 4.420 nan 0.000 0.230 225 P C 1.386 178.735 177.300 0.082 0.000 1.158 225 P CA 0.577 63.736 63.100 0.097 0.000 0.769 225 P CB 0.129 31.868 31.700 0.065 0.000 0.807 226 E N -0.715 119.527 120.200 0.070 0.000 2.140 226 E HA -0.029 4.318 4.350 -0.005 0.000 0.191 226 E C 2.012 178.637 176.600 0.043 0.000 0.973 226 E CA 0.593 57.023 56.400 0.050 0.000 0.829 226 E CB -1.358 28.365 29.700 0.038 0.000 0.781 226 E HN 0.114 nan 8.360 nan 0.000 0.466 227 V N 1.072 121.014 119.914 0.047 0.000 2.667 227 V HA -0.150 3.967 4.120 -0.005 0.000 0.252 227 V C 2.122 178.204 176.094 -0.020 0.000 1.065 227 V CA 0.880 63.184 62.300 0.006 0.000 1.083 227 V CB -0.287 31.542 31.823 0.011 0.000 0.692 227 V HN 0.080 nan 8.190 nan 0.000 0.468 228 L N 0.522 121.775 121.223 0.051 0.000 2.056 228 L HA 0.065 4.402 4.340 -0.005 0.000 0.207 228 L C 2.641 179.604 176.870 0.154 0.000 1.078 228 L CA 2.282 57.190 54.840 0.114 0.000 0.749 228 L CB -1.339 40.841 42.059 0.201 0.000 0.901 228 L HN 0.352 nan 8.230 nan 0.000 0.433 229 A N -0.622 122.260 122.820 0.103 0.000 1.865 229 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 229 A C 2.270 179.893 177.584 0.066 0.000 1.191 229 A CA 1.967 54.057 52.037 0.088 0.000 0.623 229 A CB -0.437 18.596 19.000 0.055 0.000 0.826 229 A HN 0.446 nan 8.150 nan 0.000 0.444 230 K N -0.440 119.975 120.400 0.025 0.000 2.296 230 K HA 0.161 4.478 4.320 -0.005 0.000 0.200 230 K C 2.163 178.738 176.600 -0.043 0.000 1.048 230 K CA 0.648 56.933 56.287 -0.004 0.000 0.966 230 K CB -0.176 32.316 32.500 -0.013 0.000 0.754 230 K HN 0.453 nan 8.250 nan 0.000 0.466 231 A N 1.314 124.084 122.820 -0.083 0.000 1.826 231 A HA -0.078 4.239 4.320 -0.005 0.000 0.214 231 A C 1.751 179.216 177.584 -0.198 0.000 1.212 231 A CA 1.042 52.953 52.037 -0.211 0.000 0.605 231 A CB -0.818 17.956 19.000 -0.377 0.000 0.861 231 A HN 0.173 nan 8.150 nan 0.000 0.447 232 F N -0.466 119.454 119.950 -0.049 0.000 2.451 232 F HA 0.040 4.564 4.527 -0.005 0.000 0.299 232 F C 0.749 176.536 175.800 -0.022 0.000 1.101 232 F CA 1.368 59.349 58.000 -0.031 0.000 1.436 232 F CB -0.385 38.603 39.000 -0.021 0.000 1.074 232 F HN 0.230 nan 8.300 nan 0.000 0.553 233 K N 0.666 121.138 120.400 0.121 0.000 3.239 233 K HA -0.186 4.131 4.320 -0.005 0.000 0.270 233 K C -0.464 176.183 176.600 0.079 0.000 1.049 233 K CA 0.632 56.962 56.287 0.072 0.000 0.769 233 K CB -2.005 30.520 32.500 0.042 0.000 1.305 233 K HN 0.491 nan 8.250 nan 0.000 0.469 234 I N -3.780 116.843 120.570 0.088 0.000 3.239 234 I HA 0.483 4.650 4.170 -0.005 0.000 0.314 234 I C -0.636 175.505 176.117 0.041 0.000 1.126 234 I CA -1.505 59.828 61.300 0.055 0.000 0.973 234 I CB 1.680 39.706 38.000 0.044 0.000 1.252 234 I HN -0.140 nan 8.210 nan 0.000 0.463 235 D N 1.629 122.043 120.400 0.023 0.000 2.424 235 D HA 0.176 4.813 4.640 -0.005 0.000 0.244 235 D C 1.181 177.494 176.300 0.021 0.000 1.134 235 D CA -0.426 53.584 54.000 0.018 0.000 0.881 235 D CB 1.637 42.442 40.800 0.009 0.000 1.191 235 D HN 0.358 nan 8.370 nan 0.000 0.445 236 V N 2.472 122.400 119.914 0.024 0.000 2.317 236 V HA -0.344 3.773 4.120 -0.005 0.000 0.251 236 V C 2.435 178.542 176.094 0.021 0.000 1.065 236 V CA 1.924 64.241 62.300 0.028 0.000 1.049 236 V CB -0.397 31.441 31.823 0.025 0.000 0.651 236 V HN 0.600 nan 8.190 nan 0.000 0.450 237 R N -0.622 119.885 120.500 0.012 0.000 2.083 237 R HA -0.166 4.172 4.340 -0.005 0.000 0.237 237 R C 2.365 178.665 176.300 -0.001 0.000 1.137 237 R CA 2.050 58.154 56.100 0.005 0.000 0.951 237 R CB -0.741 29.560 30.300 0.002 0.000 0.851 237 R HN 0.563 nan 8.270 nan 0.000 0.434 238 T N 0.737 115.288 114.554 -0.005 0.000 2.788 238 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 238 T C 1.889 176.574 174.700 -0.026 0.000 1.044 238 T CA 1.324 63.412 62.100 -0.021 0.000 1.139 238 T CB -0.219 68.633 68.868 -0.026 0.000 0.867 238 T HN 0.376 nan 8.240 nan 0.000 0.454 239 A N 1.788 124.608 122.820 -0.001 0.000 1.933 239 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 239 A C 2.314 179.911 177.584 0.022 0.000 1.175 239 A CA 1.376 53.424 52.037 0.018 0.000 0.628 239 A CB -0.570 18.468 19.000 0.064 0.000 0.814 239 A HN 0.599 nan 8.150 nan 0.000 0.444 240 Q N -0.552 119.260 119.800 0.020 0.000 2.167 240 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 240 Q C 2.004 178.006 176.000 0.003 0.000 0.970 240 Q CA 1.206 57.021 55.803 0.019 0.000 0.855 240 Q CB -0.265 28.482 28.738 0.015 0.000 0.911 240 Q HN 0.731 nan 8.270 nan 0.000 0.438 241 Q N 0.560 120.353 119.800 -0.012 0.000 2.291 241 Q HA -0.081 4.256 4.340 -0.005 0.000 0.205 241 Q C 2.135 178.115 176.000 -0.033 0.000 0.970 241 Q CA 0.806 56.595 55.803 -0.024 0.000 0.876 241 Q CB -0.049 28.671 28.738 -0.031 0.000 0.935 241 Q HN 0.467 nan 8.270 nan 0.000 0.455 242 L N 0.172 121.373 121.223 -0.038 0.000 2.141 242 L HA -0.176 4.161 4.340 -0.005 0.000 0.209 242 L C 2.165 179.035 176.870 -0.001 0.000 1.094 242 L CA 1.027 55.841 54.840 -0.044 0.000 0.763 242 L CB -0.396 41.617 42.059 -0.075 0.000 0.908 242 L HN 0.195 nan 8.230 nan 0.000 0.437 243 Q N -0.207 119.604 119.800 0.018 0.000 2.436 243 Q HA -0.079 4.259 4.340 -0.005 0.000 0.209 243 Q C 0.027 176.028 176.000 0.003 0.000 0.965 243 Q CA 0.022 55.842 55.803 0.028 0.000 0.910 243 Q CB -0.074 28.686 28.738 0.036 0.000 0.980 243 Q HN 0.357 nan 8.270 nan 0.000 0.491 244 N N 2.346 121.039 118.700 -0.010 0.000 2.699 244 N HA -0.171 4.567 4.740 -0.005 0.000 0.256 244 N C -1.257 174.237 175.510 -0.026 0.000 0.993 244 N CA 0.863 53.898 53.050 -0.024 0.000 0.759 244 N CB -0.886 37.582 38.487 -0.033 0.000 0.906 244 N HN 0.459 nan 8.380 nan 0.000 0.541 245 Q N 0.375 120.163 119.800 -0.019 0.000 2.286 245 Q HA 0.215 4.552 4.340 -0.005 0.000 0.267 245 Q C 0.551 176.536 176.000 -0.026 0.000 1.028 245 Q CA -0.184 55.606 55.803 -0.022 0.000 0.901 245 Q CB 0.541 29.270 28.738 -0.015 0.000 1.183 245 Q HN 0.157 nan 8.270 nan 0.000 0.392 246 Q N -0.102 119.678 119.800 -0.032 0.000 2.494 246 Q HA -0.219 4.118 4.340 -0.005 0.000 0.266 246 Q C -0.946 175.033 176.000 -0.036 0.000 1.053 246 Q CA 1.294 57.077 55.803 -0.033 0.000 1.029 246 Q CB -1.464 27.259 28.738 -0.027 0.000 1.423 246 Q HN 0.783 nan 8.270 nan 0.000 0.516 247 D N -0.678 119.697 120.400 -0.041 0.000 2.383 247 D HA 0.176 4.813 4.640 -0.005 0.000 0.252 247 D C 0.513 176.779 176.300 -0.056 0.000 1.166 247 D CA 0.158 54.130 54.000 -0.047 0.000 0.879 247 D CB 0.627 41.396 40.800 -0.052 0.000 1.164 247 D HN 0.183 nan 8.370 nan 0.000 0.462 248 N N 1.932 120.601 118.700 -0.051 0.000 2.205 248 N HA 0.132 4.869 4.740 -0.005 0.000 0.201 248 N C 0.976 176.449 175.510 -0.063 0.000 1.128 248 N CA -0.165 52.852 53.050 -0.054 0.000 0.867 248 N CB 0.341 38.804 38.487 -0.041 0.000 0.996 248 N HN 0.326 nan 8.380 nan 0.000 0.503 249 R N 0.315 120.775 120.500 -0.066 0.000 2.249 249 R HA 0.044 4.381 4.340 -0.005 0.000 0.230 249 R C 1.126 177.366 176.300 -0.101 0.000 1.121 249 R CA 0.728 56.785 56.100 -0.072 0.000 0.997 249 R CB -0.300 29.959 30.300 -0.068 0.000 0.867 249 R HN 0.218 nan 8.270 nan 0.000 0.465 250 G N 0.748 109.472 108.800 -0.127 0.000 2.598 250 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.244 250 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.244 250 G C 0.154 174.904 174.900 -0.250 0.000 1.302 250 G CA 0.251 45.239 45.100 -0.186 0.000 0.903 250 G HN 0.356 nan 8.290 nan 0.000 0.575 251 N N -0.410 118.079 118.700 -0.351 0.000 2.392 251 N HA 0.178 4.915 4.740 -0.005 0.000 0.177 251 N C 0.852 176.144 175.510 -0.363 0.000 1.066 251 N CA 0.604 53.383 53.050 -0.452 0.000 0.895 251 N CB 0.029 38.070 38.487 -0.743 0.000 0.988 251 N HN 0.544 nan 8.380 nan 0.000 0.457 252 I N 2.682 123.101 120.570 -0.251 0.000 2.337 252 I HA 0.281 4.448 4.170 -0.005 0.000 0.285 252 I C -0.371 175.694 176.117 -0.087 0.000 1.041 252 I CA -0.830 60.387 61.300 -0.139 0.000 1.199 252 I CB 0.705 38.650 38.000 -0.092 0.000 1.370 252 I HN 0.011 nan 8.210 nan 0.000 0.470 253 I N 2.440 122.973 120.570 -0.061 0.000 2.607 253 I HA 0.607 4.775 4.170 -0.005 0.000 0.305 253 I C 0.158 176.261 176.117 -0.022 0.000 0.995 253 I CA -1.098 60.174 61.300 -0.046 0.000 1.148 253 I CB 1.307 39.279 38.000 -0.047 0.000 1.323 253 I HN 0.429 nan 8.210 nan 0.000 0.461 254 R N 3.959 124.448 120.500 -0.019 0.000 2.351 254 R HA 0.334 4.671 4.340 -0.005 0.000 0.318 254 R C -1.158 175.151 176.300 0.014 0.000 1.055 254 R CA -0.162 55.935 56.100 -0.004 0.000 0.968 254 R CB 0.429 30.726 30.300 -0.005 0.000 0.974 254 R HN 0.642 nan 8.270 nan 0.000 0.439 255 V N 6.634 126.575 119.914 0.045 0.000 2.405 255 V HA 0.061 4.178 4.120 -0.005 0.000 0.264 255 V C 0.218 176.348 176.094 0.060 0.000 1.048 255 V CA 0.129 62.460 62.300 0.051 0.000 0.966 255 V CB 0.955 32.807 31.823 0.049 0.000 1.015 255 V HN 0.746 nan 8.190 nan 0.000 0.477 256 Q N 4.352 124.178 119.800 0.043 0.000 2.456 256 Q HA 0.607 4.945 4.340 -0.005 0.000 0.234 256 Q C 0.542 176.572 176.000 0.050 0.000 1.061 256 Q CA 0.097 55.925 55.803 0.042 0.000 0.896 256 Q CB 1.492 30.245 28.738 0.025 0.000 1.233 256 Q HN 1.015 nan 8.270 nan 0.000 0.506 257 G N 2.907 111.747 108.800 0.067 0.000 2.350 257 G HA2 0.067 4.024 3.960 -0.005 0.000 0.276 257 G HA3 0.067 4.024 3.960 -0.005 0.000 0.276 257 G C -3.095 171.865 174.900 0.100 0.000 1.313 257 G CA -0.920 44.224 45.100 0.074 0.000 0.903 257 G HN 0.389 nan 8.290 nan 0.000 0.490 258 P HA 0.591 nan 4.420 nan 0.000 0.286 258 P C -1.287 176.096 177.300 0.138 0.000 1.261 258 P CA -0.514 62.658 63.100 0.121 0.000 0.821 258 P CB 1.446 33.211 31.700 0.109 0.000 1.013 259 F N 1.248 121.139 119.950 -0.098 0.000 2.578 259 F HA 0.232 4.756 4.527 -0.005 0.000 0.314 259 F C 0.560 176.241 175.800 -0.199 0.000 1.225 259 F CA -0.554 57.290 58.000 -0.260 0.000 1.215 259 F CB -0.110 38.551 39.000 -0.564 0.000 1.448 259 F HN 0.101 nan 8.300 nan 0.000 0.548 260 S N 1.573 117.106 115.700 -0.278 0.000 3.829 260 S HA 0.127 4.594 4.470 -0.005 0.000 0.250 260 S C 1.190 175.439 174.600 -0.585 0.000 1.263 260 S CA -0.097 57.947 58.200 -0.261 0.000 0.955 260 S CB -0.061 63.160 63.200 0.036 0.000 1.611 260 S HN 0.410 nan 8.310 nan 0.000 0.483 261 V N 3.311 122.895 119.914 -0.549 0.000 2.599 261 V HA 0.196 4.313 4.120 -0.005 0.000 0.237 261 V C 0.960 176.936 176.094 -0.196 0.000 1.081 261 V CA 0.515 62.446 62.300 -0.616 0.000 1.107 261 V CB 0.017 31.365 31.823 -0.790 0.000 0.808 261 V HN 0.672 nan 8.190 nan 0.000 0.486 262 I N 1.999 122.543 120.570 -0.044 0.000 2.668 262 I HA 0.024 4.191 4.170 -0.005 0.000 0.309 262 I C 1.448 177.608 176.117 0.071 0.000 1.195 262 I CA 0.209 61.557 61.300 0.080 0.000 1.919 262 I CB -0.456 37.600 38.000 0.094 0.000 1.551 262 I HN 0.265 nan 8.210 nan 0.000 0.908 263 R N 3.821 124.379 120.500 0.096 0.000 1.950 263 R HA 0.336 4.673 4.340 -0.005 0.000 0.197 263 R C -1.033 175.274 176.300 0.012 0.000 1.471 263 R CA 0.406 56.544 56.100 0.062 0.000 1.156 263 R CB -1.683 28.677 30.300 0.100 0.000 0.905 263 R HN 0.367 nan 8.270 nan 0.000 0.489 281 T N 1.518 116.039 114.554 -0.054 0.000 3.540 281 T HA 0.554 4.901 4.350 -0.005 0.000 0.269 281 T C -0.786 173.916 174.700 0.003 0.000 1.481 281 T CA -0.345 61.738 62.100 -0.029 0.000 1.224 281 T CB -0.742 68.119 68.868 -0.012 0.000 1.192 281 T HN 0.247 nan 8.240 nan 0.000 0.756 282 I N 1.971 122.537 120.570 -0.007 0.000 2.649 282 I HA 0.283 4.450 4.170 -0.005 0.000 0.275 282 I C 0.809 176.910 176.117 -0.026 0.000 1.180 282 I CA -0.784 60.526 61.300 0.016 0.000 1.049 282 I CB 0.858 38.911 38.000 0.088 0.000 1.234 282 I HN 0.265 nan 8.210 nan 0.000 0.506 283 c N 3.037 121.615 118.600 -0.037 0.000 2.559 283 c HA 0.239 4.806 4.570 -0.005 0.000 0.300 283 c C 1.501 175.571 174.090 -0.034 0.000 1.288 283 c CA 0.629 56.926 56.329 -0.053 0.000 1.699 283 c CB -1.525 40.953 42.510 -0.054 0.000 1.819 283 c HN 0.825 nan 8.230 nan 0.000 0.600 284 S N -0.611 115.080 115.700 -0.015 0.000 3.082 284 S HA 0.531 4.998 4.470 -0.005 0.000 0.253 284 S C 0.116 174.721 174.600 0.008 0.000 0.961 284 S CA 0.227 58.423 58.200 -0.007 0.000 1.129 284 S CB -0.299 62.898 63.200 -0.005 0.000 1.083 284 S HN 0.599 nan 8.310 nan 0.000 0.605 285 A N 1.793 124.624 122.820 0.018 0.000 2.304 285 A HA 0.706 5.023 4.320 -0.005 0.000 0.271 285 A C 0.358 177.957 177.584 0.026 0.000 1.091 285 A CA -0.597 51.462 52.037 0.036 0.000 0.812 285 A CB 0.453 19.497 19.000 0.074 0.000 1.056 285 A HN 0.513 nan 8.150 nan 0.000 0.489 286 R N 0.199 120.716 120.500 0.029 0.000 2.390 286 R HA 0.330 4.667 4.340 -0.005 0.000 0.291 286 R C -0.622 175.697 176.300 0.033 0.000 1.070 286 R CA -0.170 55.944 56.100 0.022 0.000 1.014 286 R CB 0.496 30.808 30.300 0.020 0.000 1.007 286 R HN 0.717 nan 8.270 nan 0.000 0.466 287 C N 2.445 121.758 119.300 0.021 0.000 2.742 287 C HA 0.332 4.790 4.460 -0.005 0.000 0.283 287 C C -0.295 174.707 174.990 0.020 0.000 1.451 287 C CA -0.135 58.904 59.018 0.035 0.000 1.785 287 C CB -0.374 27.384 27.740 0.030 0.000 2.664 287 C HN 0.725 nan 8.230 nan 0.000 0.544 288 T N 0.360 114.924 114.554 0.016 0.000 2.868 288 T HA 0.568 4.915 4.350 -0.005 0.000 0.306 288 T C -2.004 172.705 174.700 0.014 0.000 1.224 288 T CA -0.183 61.924 62.100 0.011 0.000 1.012 288 T CB 2.386 71.253 68.868 -0.002 0.000 1.221 288 T HN 0.215 nan 8.240 nan 0.000 0.499 289 D N 1.100 121.506 120.400 0.011 0.000 2.721 289 D HA 0.164 4.801 4.640 -0.005 0.000 0.221 289 D C -1.603 174.697 176.300 -0.001 0.000 1.208 289 D CA -0.494 53.510 54.000 0.007 0.000 0.755 289 D CB 1.319 42.127 40.800 0.015 0.000 1.732 289 D HN 0.334 nan 8.370 nan 0.000 0.490 290 N N 3.855 122.547 118.700 -0.015 0.000 2.426 290 N HA 0.240 4.977 4.740 -0.005 0.000 0.257 290 N C 0.685 176.189 175.510 -0.009 0.000 1.002 290 N CA -0.246 52.787 53.050 -0.028 0.000 0.942 290 N CB 0.998 39.457 38.487 -0.047 0.000 1.112 290 N HN 0.510 nan 8.380 nan 0.000 0.499 291 L N 1.818 123.063 121.223 0.038 0.000 2.509 291 L HA 0.075 4.412 4.340 -0.005 0.000 0.222 291 L C 0.872 177.778 176.870 0.060 0.000 1.123 291 L CA 0.263 55.137 54.840 0.056 0.000 0.856 291 L CB 0.085 42.206 42.059 0.103 0.000 0.985 291 L HN 0.419 nan 8.230 nan 0.000 0.456 292 D N -0.022 120.406 120.400 0.048 0.000 2.347 292 D HA -0.090 4.547 4.640 -0.005 0.000 0.215 292 D C 0.510 176.695 176.300 -0.192 0.000 0.976 292 D CA 0.630 54.655 54.000 0.042 0.000 0.884 292 D CB -0.043 40.789 40.800 0.053 0.000 0.915 292 D HN 0.163 nan 8.370 nan 0.000 0.526 293 D N 0.318 120.593 120.400 -0.208 0.000 2.346 293 D HA 0.035 4.672 4.640 -0.005 0.000 0.260 293 D C -1.962 174.040 176.300 -0.497 0.000 1.252 293 D CA -1.721 52.094 54.000 -0.307 0.000 0.895 293 D CB 1.418 42.103 40.800 -0.190 0.000 1.097 293 D HN -0.036 nan 8.370 nan 0.000 0.489 294 P HA 0.084 nan 4.420 nan 0.000 0.253 294 P C 0.105 176.963 177.300 -0.738 0.000 1.281 294 P CA 0.262 62.715 63.100 -1.079 0.000 0.792 294 P CB 0.389 31.202 31.700 -1.478 0.000 1.193 295 S N -1.369 114.083 115.700 -0.414 0.000 2.512 295 S HA 0.120 4.587 4.470 -0.005 0.000 0.216 295 S C 1.153 175.677 174.600 -0.127 0.000 1.006 295 S CA -0.005 58.067 58.200 -0.213 0.000 0.915 295 S CB -0.202 62.907 63.200 -0.151 0.000 0.824 295 S HN 0.164 nan 8.310 nan 0.000 0.497 296 N N 1.675 120.287 118.700 -0.147 0.000 2.205 296 N HA 0.403 5.140 4.740 -0.005 0.000 0.201 296 N C 0.406 175.879 175.510 -0.061 0.000 1.128 296 N CA 0.129 53.130 53.050 -0.082 0.000 0.867 296 N CB 0.235 38.679 38.487 -0.072 0.000 0.996 296 N HN 0.365 nan 8.380 nan 0.000 0.503 297 A N 0.423 123.188 122.820 -0.091 0.000 2.455 297 A HA 0.031 4.348 4.320 -0.005 0.000 0.244 297 A C 0.575 178.177 177.584 0.030 0.000 1.099 297 A CA 0.284 52.316 52.037 -0.007 0.000 0.786 297 A CB 0.217 19.237 19.000 0.034 0.000 1.051 297 A HN 0.141 nan 8.150 nan 0.000 0.508 298 D N -1.267 119.163 120.400 0.050 0.000 2.240 298 D HA 0.168 4.805 4.640 -0.005 0.000 0.206 298 D C 0.211 176.553 176.300 0.071 0.000 0.963 298 D CA 1.082 55.110 54.000 0.047 0.000 0.863 298 D CB 0.184 41.000 40.800 0.028 0.000 0.973 298 D HN 0.244 nan 8.370 nan 0.000 0.501 299 V N 0.061 120.037 119.914 0.103 0.000 2.709 299 V HA 0.449 4.566 4.120 -0.005 0.000 0.308 299 V C -2.041 174.196 176.094 0.238 0.000 1.062 299 V CA -0.897 61.480 62.300 0.130 0.000 0.901 299 V CB 2.265 34.144 31.823 0.094 0.000 1.003 299 V HN 0.102 nan 8.190 nan 0.000 0.425 300 Y N 5.846 126.183 120.300 0.061 0.000 2.544 300 Y HA 0.525 5.073 4.550 -0.004 0.000 0.347 300 Y C -0.263 175.672 175.900 0.059 0.000 1.089 300 Y CA -1.309 56.837 58.100 0.076 0.000 1.230 300 Y CB 0.870 39.353 38.460 0.038 0.000 1.101 300 Y HN 0.612 nan 8.280 nan 0.000 0.641 301 K N 6.525 126.891 120.400 -0.057 0.000 2.250 301 K HA 0.248 4.565 4.320 -0.005 0.000 0.285 301 K C -2.009 174.444 176.600 -0.244 0.000 1.097 301 K CA -1.600 54.583 56.287 -0.174 0.000 0.913 301 K CB 1.025 33.494 32.500 -0.051 0.000 1.179 301 K HN 0.305 nan 8.250 nan 0.000 0.462 302 P HA -0.228 nan 4.420 nan 0.000 0.218 302 P C 0.564 177.830 177.300 -0.057 0.000 1.148 302 P CA 1.225 64.153 63.100 -0.288 0.000 0.822 302 P CB 0.288 31.798 31.700 -0.316 0.000 0.784 303 Q N -1.189 118.578 119.800 -0.056 0.000 2.077 303 Q HA -0.158 4.180 4.340 -0.005 0.000 0.206 303 Q C 1.798 177.801 176.000 0.005 0.000 0.989 303 Q CA 1.393 57.202 55.803 0.010 0.000 0.853 303 Q CB -0.864 27.909 28.738 0.058 0.000 0.907 303 Q HN 0.209 nan 8.270 nan 0.000 0.418 304 L N -2.336 118.869 121.223 -0.029 0.000 2.269 304 L HA 0.392 4.729 4.340 -0.005 0.000 0.200 304 L C 1.056 177.952 176.870 0.043 0.000 1.069 304 L CA 1.604 56.417 54.840 -0.045 0.000 0.804 304 L CB -0.803 41.186 42.059 -0.116 0.000 0.987 304 L HN 0.371 nan 8.230 nan 0.000 0.468 305 G N -1.408 107.454 108.800 0.103 0.000 2.369 305 G HA2 0.111 4.068 3.960 -0.005 0.000 0.307 305 G HA3 0.111 4.068 3.960 -0.005 0.000 0.307 305 G C -1.747 173.314 174.900 0.268 0.000 1.327 305 G CA -0.332 44.877 45.100 0.181 0.000 0.963 305 G HN 0.142 nan 8.290 nan 0.000 0.590 306 Y N -0.902 119.480 120.300 0.136 0.000 2.487 306 Y HA 0.869 5.416 4.550 -0.004 0.000 0.337 306 Y C -0.027 175.846 175.900 -0.045 0.000 1.076 306 Y CA -1.825 56.327 58.100 0.087 0.000 1.115 306 Y CB 1.706 40.177 38.460 0.019 0.000 1.235 306 Y HN 0.460 nan 8.280 nan 0.000 0.468 307 I N 3.613 124.218 120.570 0.059 0.000 2.390 307 I HA 0.253 4.420 4.170 -0.005 0.000 0.283 307 I C -0.387 175.739 176.117 0.014 0.000 1.016 307 I CA -0.391 60.865 61.300 -0.074 0.000 1.151 307 I CB 1.348 39.333 38.000 -0.025 0.000 1.293 307 I HN 0.804 nan 8.210 nan 0.000 0.458 308 S N 5.060 120.756 115.700 -0.006 0.000 2.509 308 S HA 0.687 5.154 4.470 -0.005 0.000 0.297 308 S C -0.322 174.239 174.600 -0.066 0.000 1.118 308 S CA -0.129 58.073 58.200 0.004 0.000 1.074 308 S CB 1.676 64.910 63.200 0.057 0.000 1.038 308 S HN 0.591 nan 8.310 nan 0.000 0.498 309 T N 4.203 118.730 114.554 -0.044 0.000 2.893 309 T HA 0.448 4.795 4.350 -0.005 0.000 0.293 309 T C -1.051 173.626 174.700 -0.039 0.000 1.027 309 T CA -0.533 61.532 62.100 -0.058 0.000 0.988 309 T CB 1.147 69.984 68.868 -0.051 0.000 1.043 309 T HN 0.686 nan 8.240 nan 0.000 0.461 310 L N 4.351 125.548 121.223 -0.043 0.000 2.335 310 L HA 0.445 4.782 4.340 -0.005 0.000 0.268 310 L C 0.135 176.980 176.870 -0.042 0.000 1.037 310 L CA -0.426 54.400 54.840 -0.023 0.000 0.895 310 L CB 0.081 42.141 42.059 0.001 0.000 1.266 310 L HN 0.669 nan 8.230 nan 0.000 0.439 311 N N -0.135 118.528 118.700 -0.060 0.000 2.381 311 N HA 0.109 4.846 4.740 -0.005 0.000 0.289 311 N C 1.030 176.476 175.510 -0.106 0.000 1.288 311 N CA 0.170 53.140 53.050 -0.133 0.000 0.960 311 N CB 0.601 38.943 38.487 -0.241 0.000 1.116 311 N HN 0.485 nan 8.380 nan 0.000 0.557 312 S N -1.207 114.387 115.700 -0.177 0.000 2.528 312 S HA 0.019 4.486 4.470 -0.005 0.000 0.219 312 S C 1.196 175.817 174.600 0.036 0.000 0.985 312 S CA 0.289 58.430 58.200 -0.098 0.000 0.914 312 S CB -0.264 62.857 63.200 -0.133 0.000 0.776 312 S HN 0.436 nan 8.310 nan 0.000 0.526 313 Y N 2.973 123.249 120.300 -0.040 0.000 2.184 313 Y HA 0.032 4.578 4.550 -0.005 0.000 0.290 313 Y C 2.230 178.113 175.900 -0.028 0.000 1.129 313 Y CA 0.137 58.218 58.100 -0.033 0.000 1.144 313 Y CB -1.079 37.366 38.460 -0.026 0.000 0.995 313 Y HN 0.257 nan 8.280 nan 0.000 0.513 314 D N 0.018 120.499 120.400 0.134 0.000 2.084 314 D HA -0.096 4.541 4.640 -0.005 0.000 0.194 314 D C 0.357 176.682 176.300 0.042 0.000 0.990 314 D CA 1.273 55.313 54.000 0.067 0.000 0.826 314 D CB -0.099 40.723 40.800 0.036 0.000 0.971 314 D HN 0.179 nan 8.370 nan 0.000 0.453 315 L N 1.100 122.339 121.223 0.027 0.000 2.366 315 L HA 0.191 4.528 4.340 -0.005 0.000 0.266 315 L C -1.805 175.065 176.870 -0.001 0.000 1.010 315 L CA -1.665 53.187 54.840 0.019 0.000 0.879 315 L CB 2.800 44.871 42.059 0.021 0.000 1.228 315 L HN -0.231 nan 8.230 nan 0.000 0.439 316 P HA -0.218 nan 4.420 nan 0.000 0.217 316 P C 1.584 178.811 177.300 -0.122 0.000 1.148 316 P CA 1.115 64.185 63.100 -0.050 0.000 0.834 316 P CB 0.417 32.105 31.700 -0.021 0.000 0.783 317 I N -1.068 119.492 120.570 -0.016 0.000 2.226 317 I HA -0.193 3.974 4.170 -0.005 0.000 0.245 317 I C 2.067 178.176 176.117 -0.014 0.000 1.100 317 I CA 1.231 62.576 61.300 0.075 0.000 1.374 317 I CB -0.934 37.216 38.000 0.249 0.000 1.057 317 I HN -0.154 nan 8.210 nan 0.000 0.413 318 L N -0.009 121.194 121.223 -0.034 0.000 2.197 318 L HA -0.303 4.034 4.340 -0.005 0.000 0.215 318 L C 2.622 179.422 176.870 -0.118 0.000 1.095 318 L CA 1.402 56.206 54.840 -0.060 0.000 0.764 318 L CB -0.782 41.249 42.059 -0.048 0.000 0.897 318 L HN 0.298 nan 8.230 nan 0.000 0.436 319 R N -0.138 120.221 120.500 -0.235 0.000 2.139 319 R HA -0.218 4.119 4.340 -0.005 0.000 0.243 319 R C 2.106 178.258 176.300 -0.246 0.000 1.145 319 R CA 1.748 57.669 56.100 -0.299 0.000 0.976 319 R CB -0.138 29.887 30.300 -0.459 0.000 0.866 319 R HN 0.218 nan 8.270 nan 0.000 0.449 320 F N 0.284 120.225 119.950 -0.014 0.000 2.123 320 F HA -0.012 4.513 4.527 -0.004 0.000 0.289 320 F C 2.070 177.813 175.800 -0.095 0.000 1.099 320 F CA 0.436 58.416 58.000 -0.034 0.000 1.234 320 F CB -0.989 37.992 39.000 -0.030 0.000 1.034 320 F HN -0.104 nan 8.300 nan 0.000 0.479 321 L N 0.250 121.478 121.223 0.008 0.000 2.270 321 L HA -0.194 4.143 4.340 -0.005 0.000 0.217 321 L C 0.781 177.626 176.870 -0.041 0.000 1.107 321 L CA 1.269 56.048 54.840 -0.101 0.000 0.772 321 L CB -1.001 40.963 42.059 -0.158 0.000 0.902 321 L HN 0.172 nan 8.230 nan 0.000 0.439 322 R N -0.781 119.714 120.500 -0.009 0.000 3.333 322 R HA -0.181 4.156 4.340 -0.005 0.000 0.256 322 R C -0.828 175.466 176.300 -0.010 0.000 1.010 322 R CA 0.287 56.389 56.100 0.004 0.000 0.680 322 R CB -2.376 27.956 30.300 0.053 0.000 1.102 322 R HN 0.289 nan 8.270 nan 0.000 0.440 323 L N -0.544 120.665 121.223 -0.023 0.000 2.422 323 L HA 0.568 4.905 4.340 -0.005 0.000 0.264 323 L C -0.021 176.851 176.870 0.004 0.000 0.984 323 L CA -0.686 54.149 54.840 -0.007 0.000 0.819 323 L CB 2.343 44.387 42.059 -0.024 0.000 1.330 323 L HN 0.143 nan 8.230 nan 0.000 0.410 324 S N 1.388 117.105 115.700 0.028 0.000 2.634 324 S HA 0.966 5.433 4.470 -0.005 0.000 0.296 324 S C -1.108 173.530 174.600 0.062 0.000 1.104 324 S CA -0.106 58.103 58.200 0.015 0.000 0.920 324 S CB 2.086 65.269 63.200 -0.028 0.000 1.111 324 S HN 0.772 nan 8.310 nan 0.000 0.493 325 A N 1.439 124.266 122.820 0.011 0.000 2.532 325 A HA 0.908 5.225 4.320 -0.005 0.000 0.290 325 A C -1.578 175.916 177.584 -0.149 0.000 1.143 325 A CA -0.767 51.226 52.037 -0.074 0.000 0.728 325 A CB 1.427 20.393 19.000 -0.056 0.000 1.317 325 A HN 1.184 nan 8.150 nan 0.000 0.414 326 L N 0.181 121.242 121.223 -0.270 0.000 2.482 326 L HA 0.854 5.191 4.340 -0.005 0.000 0.263 326 L C -1.106 175.491 176.870 -0.455 0.000 0.957 326 L CA -0.643 54.037 54.840 -0.266 0.000 0.836 326 L CB 1.985 43.940 42.059 -0.174 0.000 1.324 326 L HN 0.847 nan 8.230 nan 0.000 0.406 327 R N 2.923 123.148 120.500 -0.458 0.000 2.494 327 R HA 0.835 5.172 4.340 -0.005 0.000 0.305 327 R C -1.000 174.745 176.300 -0.925 0.000 0.959 327 R CA -0.201 55.508 56.100 -0.651 0.000 0.864 327 R CB 2.089 32.195 30.300 -0.324 0.000 1.159 327 R HN 0.747 nan 8.270 nan 0.000 0.446 328 G N 0.948 108.795 108.800 -1.588 0.000 2.590 328 G HA2 0.486 4.443 3.960 -0.005 0.000 0.310 328 G HA3 0.486 4.443 3.960 -0.005 0.000 0.310 328 G C -1.434 172.621 174.900 -1.408 0.000 1.347 328 G CA -0.431 43.401 45.100 -2.113 0.000 0.963 328 G HN 0.463 nan 8.290 nan 0.000 0.494 329 S N 1.687 116.756 115.700 -1.051 0.000 2.774 329 S HA 0.643 5.110 4.470 -0.005 0.000 0.297 329 S C -0.224 174.228 174.600 -0.247 0.000 1.143 329 S CA -0.721 57.098 58.200 -0.636 0.000 1.090 329 S CB -0.009 62.642 63.200 -0.914 0.000 1.019 329 S HN 0.787 nan 8.310 nan 0.000 0.482 330 I N 1.935 122.558 120.570 0.088 0.000 3.145 330 I HA 0.846 5.013 4.170 -0.005 0.000 0.313 330 I C -0.697 175.517 176.117 0.162 0.000 1.122 330 I CA -1.631 59.763 61.300 0.158 0.000 0.987 330 I CB 2.151 40.307 38.000 0.260 0.000 1.236 330 I HN 0.524 nan 8.210 nan 0.000 0.453 331 R N 1.348 121.917 120.500 0.114 0.000 2.856 331 R HA 0.487 4.824 4.340 -0.005 0.000 0.258 331 R C -0.503 175.840 176.300 0.071 0.000 1.066 331 R CA -0.896 55.262 56.100 0.097 0.000 1.045 331 R CB 0.448 30.795 30.300 0.078 0.000 1.178 331 R HN 0.711 nan 8.270 nan 0.000 0.499 332 Q N 0.844 120.680 119.800 0.060 0.000 2.394 332 Q HA -0.195 4.142 4.340 -0.005 0.000 0.347 332 Q C -0.301 175.710 176.000 0.019 0.000 1.144 332 Q CA 1.379 57.202 55.803 0.034 0.000 1.050 332 Q CB 0.171 28.928 28.738 0.031 0.000 1.188 332 Q HN 0.790 nan 8.270 nan 0.000 0.406 333 N N -0.539 118.160 118.700 -0.002 0.000 2.853 333 N HA -0.284 4.453 4.740 -0.005 0.000 0.239 333 N C -0.742 174.759 175.510 -0.014 0.000 0.967 333 N CA 1.420 54.466 53.050 -0.006 0.000 0.973 333 N CB -1.784 36.714 38.487 0.017 0.000 1.104 333 N HN 0.679 nan 8.380 nan 0.000 0.602 334 A N 1.094 123.902 122.820 -0.021 0.000 2.515 334 A HA 0.340 4.657 4.320 -0.005 0.000 0.263 334 A C 0.904 178.471 177.584 -0.028 0.000 1.096 334 A CA 0.070 52.078 52.037 -0.049 0.000 0.769 334 A CB -0.280 18.707 19.000 -0.022 0.000 1.040 334 A HN 0.405 nan 8.150 nan 0.000 0.505 335 M N 3.334 122.913 119.600 -0.035 0.000 2.363 335 M HA 0.658 5.135 4.480 -0.005 0.000 0.343 335 M C -1.269 175.027 176.300 -0.008 0.000 1.165 335 M CA -0.552 54.731 55.300 -0.029 0.000 1.046 335 M CB 1.586 34.173 32.600 -0.022 0.000 1.648 335 M HN 0.209 nan 8.290 nan 0.000 0.452 336 V N 5.278 125.186 119.914 -0.009 0.000 2.432 336 V HA 0.257 4.374 4.120 -0.005 0.000 0.271 336 V C 0.433 176.532 176.094 0.009 0.000 1.046 336 V CA -0.624 61.690 62.300 0.023 0.000 0.945 336 V CB 0.607 32.455 31.823 0.042 0.000 0.992 336 V HN 0.842 nan 8.190 nan 0.000 0.471 337 L N 7.013 128.247 121.223 0.018 0.000 2.506 337 L HA 0.168 4.505 4.340 -0.005 0.000 0.281 337 L C -1.976 174.906 176.870 0.020 0.000 1.228 337 L CA -1.329 53.521 54.840 0.016 0.000 0.850 337 L CB 0.182 42.250 42.059 0.016 0.000 1.110 337 L HN 0.433 nan 8.230 nan 0.000 0.496 338 P HA -0.065 nan 4.420 nan 0.000 0.256 338 P C -1.193 176.151 177.300 0.072 0.000 1.173 338 P CA 0.355 63.488 63.100 0.055 0.000 0.768 338 P CB 0.208 31.945 31.700 0.063 0.000 0.758 339 Q N 3.383 123.233 119.800 0.083 0.000 2.421 339 Q HA 0.701 5.038 4.340 -0.005 0.000 0.280 339 Q C -1.585 174.525 176.000 0.182 0.000 1.085 339 Q CA -1.095 54.740 55.803 0.052 0.000 0.807 339 Q CB 1.965 30.690 28.738 -0.021 0.000 1.405 339 Q HN 0.455 nan 8.270 nan 0.000 0.419 340 W N 1.183 122.502 121.300 0.032 0.000 2.936 340 W HA 0.562 5.214 4.660 -0.013 0.000 0.338 340 W C -1.551 174.990 176.519 0.037 0.000 1.121 340 W CA -0.809 56.563 57.345 0.045 0.000 1.209 340 W CB 1.058 30.548 29.460 0.051 0.000 1.420 340 W HN 0.524 nan 8.180 nan 0.000 0.516 341 N N 2.506 121.330 118.700 0.207 0.000 2.444 341 N HA 0.314 5.051 4.740 -0.005 0.000 0.271 341 N C 0.659 176.339 175.510 0.283 0.000 1.069 341 N CA 0.163 53.267 53.050 0.089 0.000 0.965 341 N CB 1.970 40.505 38.487 0.079 0.000 1.092 341 N HN 0.764 nan 8.380 nan 0.000 0.476 342 A N 2.803 125.714 122.820 0.151 0.000 2.014 342 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 342 A C 1.114 178.818 177.584 0.200 0.000 1.163 342 A CA 1.210 53.438 52.037 0.319 0.000 0.652 342 A CB -0.258 18.870 19.000 0.214 0.000 0.808 342 A HN 0.827 nan 8.150 nan 0.000 0.449 343 N N -1.974 116.796 118.700 0.117 0.000 2.390 343 N HA 0.502 5.239 4.740 -0.005 0.000 0.259 343 N C -0.542 175.001 175.510 0.055 0.000 1.395 343 N CA 0.517 53.613 53.050 0.077 0.000 0.852 343 N CB -0.027 38.489 38.487 0.048 0.000 1.371 343 N HN 0.414 nan 8.380 nan 0.000 0.491 344 A N -0.101 122.758 122.820 0.064 0.000 2.589 344 A HA 0.557 4.874 4.320 -0.005 0.000 0.296 344 A C -1.396 176.211 177.584 0.038 0.000 1.062 344 A CA -0.825 51.237 52.037 0.042 0.000 0.686 344 A CB 0.967 19.983 19.000 0.025 0.000 1.282 344 A HN 0.134 nan 8.150 nan 0.000 0.404 345 N N 0.515 119.226 118.700 0.018 0.000 2.530 345 N HA 0.595 5.332 4.740 -0.005 0.000 0.277 345 N C -0.110 175.395 175.510 -0.008 0.000 1.168 345 N CA 0.485 53.529 53.050 -0.010 0.000 0.979 345 N CB 1.716 40.186 38.487 -0.027 0.000 1.141 345 N HN 0.962 nan 8.380 nan 0.000 0.459 346 A N 0.939 123.740 122.820 -0.032 0.000 2.374 346 A HA 0.622 4.939 4.320 -0.005 0.000 0.317 346 A C -0.819 176.726 177.584 -0.065 0.000 1.094 346 A CA -0.637 51.385 52.037 -0.025 0.000 0.765 346 A CB 1.412 20.400 19.000 -0.019 0.000 1.268 346 A HN 0.395 nan 8.150 nan 0.000 0.438 347 V N 2.828 122.715 119.914 -0.046 0.000 2.483 347 V HA 0.460 4.577 4.120 -0.005 0.000 0.297 347 V C -0.858 175.150 176.094 -0.144 0.000 1.027 347 V CA -0.466 61.751 62.300 -0.138 0.000 0.855 347 V CB 1.380 33.102 31.823 -0.168 0.000 0.995 347 V HN 0.822 nan 8.190 nan 0.000 0.424 348 L N 6.922 128.029 121.223 -0.194 0.000 2.272 348 L HA 0.574 4.911 4.340 -0.005 0.000 0.289 348 L C -1.334 175.433 176.870 -0.171 0.000 1.032 348 L CA -0.524 54.234 54.840 -0.137 0.000 0.810 348 L CB 1.000 42.976 42.059 -0.138 0.000 1.205 348 L HN 0.746 nan 8.230 nan 0.000 0.422 349 Y N 4.946 125.098 120.300 -0.247 0.000 2.328 349 Y HA 0.459 5.006 4.550 -0.004 0.000 0.337 349 Y C -0.754 175.094 175.900 -0.087 0.000 0.966 349 Y CA -0.787 57.183 58.100 -0.217 0.000 1.136 349 Y CB 1.481 39.844 38.460 -0.161 0.000 1.170 349 Y HN 0.282 nan 8.280 nan 0.000 0.470 350 V N 7.087 126.679 119.914 -0.537 0.000 2.415 350 V HA 0.018 4.135 4.120 -0.005 0.000 0.267 350 V C 1.155 176.899 176.094 -0.583 0.000 1.042 350 V CA 0.896 62.950 62.300 -0.409 0.000 1.000 350 V CB 0.481 32.211 31.823 -0.155 0.000 1.015 350 V HN 1.025 nan 8.190 nan 0.000 0.478 351 T N 0.602 114.983 114.554 -0.288 0.000 2.937 351 T HA 0.044 4.391 4.350 -0.005 0.000 0.260 351 T C 0.421 175.105 174.700 -0.026 0.000 1.051 351 T CA 0.578 62.645 62.100 -0.054 0.000 1.141 351 T CB 0.205 69.132 68.868 0.098 0.000 0.879 351 T HN 0.613 nan 8.240 nan 0.000 0.459 352 D N 0.006 120.367 120.400 -0.066 0.000 2.859 352 D HA 0.505 5.142 4.640 -0.005 0.000 0.223 352 D C 0.255 176.592 176.300 0.061 0.000 1.218 352 D CA 0.266 54.270 54.000 0.006 0.000 0.850 352 D CB 1.850 42.660 40.800 0.017 0.000 1.656 352 D HN 0.567 nan 8.370 nan 0.000 0.484 353 G N 1.781 110.650 108.800 0.115 0.000 2.880 353 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.617 353 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.617 353 G C -0.383 174.692 174.900 0.292 0.000 1.493 353 G CA -0.541 44.675 45.100 0.193 0.000 0.916 353 G HN 0.573 nan 8.290 nan 0.000 0.553 354 E N -0.085 120.236 120.200 0.201 0.000 2.232 354 E HA 0.846 5.193 4.350 -0.005 0.000 0.264 354 E C 0.146 176.643 176.600 -0.171 0.000 0.973 354 E CA -0.466 55.985 56.400 0.085 0.000 0.849 354 E CB 1.974 31.692 29.700 0.030 0.000 1.198 354 E HN 2.102 nan 8.360 nan 0.000 0.407 355 A N 0.719 123.307 122.820 -0.386 0.000 2.610 355 A HA 0.472 4.789 4.320 -0.005 0.000 0.291 355 A C -1.874 175.505 177.584 -0.340 0.000 1.086 355 A CA -0.822 50.794 52.037 -0.702 0.000 0.677 355 A CB 1.330 19.120 19.000 -2.017 0.000 1.278 355 A HN 0.803 nan 8.150 nan 0.000 0.414 356 H N -0.201 118.658 119.070 -0.352 0.000 2.539 356 H HA 0.653 5.204 4.556 -0.008 0.000 0.332 356 H C -0.578 174.665 175.328 -0.142 0.000 1.031 356 H CA -0.037 55.903 56.048 -0.181 0.000 1.206 356 H CB 1.492 31.164 29.762 -0.149 0.000 1.446 356 H HN 1.216 nan 8.280 nan 0.000 0.496 357 V N 2.920 122.606 119.914 -0.381 0.000 3.074 357 V HA 0.597 4.714 4.120 -0.005 0.000 0.314 357 V C -1.222 174.812 176.094 -0.100 0.000 1.117 357 V CA -0.716 61.489 62.300 -0.158 0.000 1.014 357 V CB 2.250 34.016 31.823 -0.095 0.000 1.057 357 V HN 0.871 nan 8.190 nan 0.000 0.438 358 Q N 1.717 121.526 119.800 0.014 0.000 2.323 358 Q HA 0.746 5.084 4.340 -0.005 0.000 0.271 358 Q C -1.707 174.361 176.000 0.113 0.000 1.048 358 Q CA -0.760 55.080 55.803 0.061 0.000 0.792 358 Q CB 2.759 31.513 28.738 0.027 0.000 1.280 358 Q HN 0.767 nan 8.270 nan 0.000 0.441 359 V N 2.372 122.388 119.914 0.169 0.000 2.531 359 V HA 0.496 4.613 4.120 -0.005 0.000 0.301 359 V C -0.515 175.651 176.094 0.120 0.000 1.034 359 V CA -0.762 61.636 62.300 0.164 0.000 0.865 359 V CB 1.935 33.889 31.823 0.218 0.000 0.995 359 V HN 0.509 nan 8.190 nan 0.000 0.424 360 V N 4.680 124.628 119.914 0.057 0.000 2.495 360 V HA 0.497 4.614 4.120 -0.005 0.000 0.298 360 V C 0.035 175.964 176.094 -0.275 0.000 1.031 360 V CA -0.750 61.513 62.300 -0.063 0.000 0.871 360 V CB 1.813 33.604 31.823 -0.055 0.000 0.988 360 V HN 1.062 nan 8.190 nan 0.000 0.432 361 N N 2.986 121.404 118.700 -0.470 0.000 2.495 361 N HA 0.177 4.914 4.740 -0.005 0.000 0.294 361 N C 0.802 175.923 175.510 -0.648 0.000 1.276 361 N CA -0.210 52.193 53.050 -1.079 0.000 0.973 361 N CB 0.234 38.159 38.487 -0.938 0.000 1.143 361 N HN 0.628 nan 8.380 nan 0.000 0.589 362 D N -1.624 118.412 120.400 -0.607 0.000 2.269 362 D HA -0.151 4.486 4.640 -0.005 0.000 0.208 362 D C 0.652 176.823 176.300 -0.215 0.000 0.963 362 D CA 0.842 54.645 54.000 -0.327 0.000 0.864 362 D CB -0.473 40.195 40.800 -0.220 0.000 0.936 362 D HN 0.579 nan 8.370 nan 0.000 0.505 363 N N 0.177 118.760 118.700 -0.194 0.000 2.461 363 N HA 0.042 4.779 4.740 -0.005 0.000 0.188 363 N C 1.215 176.655 175.510 -0.117 0.000 1.134 363 N CA 1.085 54.060 53.050 -0.125 0.000 0.878 363 N CB 0.055 38.488 38.487 -0.090 0.000 0.972 363 N HN 0.325 nan 8.380 nan 0.000 0.456 364 G N -0.191 108.518 108.800 -0.151 0.000 2.136 364 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.242 364 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.242 364 G C -0.741 174.106 174.900 -0.089 0.000 0.989 364 G CA 0.117 45.147 45.100 -0.116 0.000 0.682 364 G HN 0.376 nan 8.290 nan 0.000 0.522 365 D N -0.519 119.822 120.400 -0.098 0.000 2.229 365 D HA 0.421 5.058 4.640 -0.005 0.000 0.249 365 D C 0.696 176.966 176.300 -0.051 0.000 1.027 365 D CA -0.601 53.362 54.000 -0.061 0.000 0.923 365 D CB 0.933 41.704 40.800 -0.048 0.000 1.174 365 D HN 0.239 nan 8.370 nan 0.000 0.443 366 R N 1.346 121.832 120.500 -0.024 0.000 2.309 366 R HA 0.122 4.459 4.340 -0.005 0.000 0.331 366 R C 1.087 177.403 176.300 0.027 0.000 1.116 366 R CA -0.195 55.905 56.100 -0.001 0.000 0.970 366 R CB 0.051 30.344 30.300 -0.011 0.000 1.024 366 R HN 0.298 nan 8.270 nan 0.000 0.472 367 V N 2.650 122.610 119.914 0.076 0.000 3.541 367 V HA 0.285 4.402 4.120 -0.005 0.000 0.267 367 V C 0.072 176.296 176.094 0.216 0.000 1.213 367 V CA 0.346 62.728 62.300 0.136 0.000 1.149 367 V CB -0.611 31.334 31.823 0.202 0.000 0.822 367 V HN 0.513 nan 8.190 nan 0.000 0.462 368 F N 0.471 120.424 119.950 0.004 0.000 2.641 368 F HA 0.699 5.222 4.527 -0.008 0.000 0.308 368 F C -1.783 173.973 175.800 -0.074 0.000 1.105 368 F CA -0.829 57.152 58.000 -0.032 0.000 0.964 368 F CB 2.192 41.168 39.000 -0.039 0.000 1.294 368 F HN 0.006 nan 8.300 nan 0.000 0.442 369 D N 3.312 123.114 120.400 -0.998 0.000 2.492 369 D HA 0.521 5.158 4.640 -0.005 0.000 0.229 369 D C -0.606 175.201 176.300 -0.822 0.000 1.345 369 D CA 0.630 54.222 54.000 -0.681 0.000 0.912 369 D CB 0.667 41.312 40.800 -0.259 0.000 1.526 369 D HN 1.034 nan 8.370 nan 0.000 0.505 370 G N 1.321 109.463 108.800 -1.097 0.000 2.321 370 G HA2 0.305 4.263 3.960 -0.005 0.000 0.296 370 G HA3 0.305 4.263 3.960 -0.005 0.000 0.296 370 G C -1.479 173.233 174.900 -0.314 0.000 1.287 370 G CA -0.794 43.973 45.100 -0.555 0.000 0.846 370 G HN 0.101 nan 8.290 nan 0.000 0.508 371 Q N -0.353 119.432 119.800 -0.025 0.000 2.288 371 Q HA 0.478 4.815 4.340 -0.005 0.000 0.254 371 Q C -0.387 175.688 176.000 0.124 0.000 0.932 371 Q CA -0.469 55.361 55.803 0.046 0.000 0.902 371 Q CB 2.132 30.896 28.738 0.043 0.000 1.203 371 Q HN 1.011 nan 8.270 nan 0.000 0.415 372 V N 1.804 121.760 119.914 0.069 0.000 2.409 372 V HA 0.510 4.627 4.120 -0.005 0.000 0.290 372 V C -0.291 175.832 176.094 0.049 0.000 1.017 372 V CA -0.180 62.154 62.300 0.056 0.000 0.841 372 V CB 1.349 33.159 31.823 -0.022 0.000 1.003 372 V HN 0.931 nan 8.190 nan 0.000 0.426 373 S N 4.774 120.509 115.700 0.059 0.000 2.667 373 S HA 0.511 4.978 4.470 -0.005 0.000 0.292 373 S C 0.086 174.709 174.600 0.040 0.000 1.108 373 S CA -0.602 57.645 58.200 0.079 0.000 0.992 373 S CB 0.879 64.116 63.200 0.062 0.000 1.269 373 S HN 0.973 nan 8.310 nan 0.000 0.528 374 Q N -0.152 119.668 119.800 0.034 0.000 2.330 374 Q HA 0.378 4.716 4.340 -0.005 0.000 0.279 374 Q C 1.079 177.055 176.000 -0.040 0.000 1.024 374 Q CA 1.127 56.912 55.803 -0.031 0.000 0.900 374 Q CB -0.003 28.746 28.738 0.018 0.000 1.221 374 Q HN 1.371 nan 8.270 nan 0.000 0.396 375 G N 2.531 111.229 108.800 -0.169 0.000 2.176 375 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.253 375 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.253 375 G C -0.194 174.818 174.900 0.187 0.000 0.979 375 G CA 0.338 45.469 45.100 0.052 0.000 0.641 375 G HN 0.617 nan 8.290 nan 0.000 0.530 376 Q N -0.868 118.916 119.800 -0.026 0.000 2.248 376 Q HA 0.806 5.143 4.340 -0.005 0.000 0.263 376 Q C -0.864 175.127 176.000 -0.015 0.000 1.007 376 Q CA -0.948 54.922 55.803 0.113 0.000 0.877 376 Q CB 2.473 31.247 28.738 0.059 0.000 1.315 376 Q HN 0.252 nan 8.270 nan 0.000 0.454 377 L N 1.744 122.966 121.223 -0.003 0.000 2.365 377 L HA 0.506 4.843 4.340 -0.005 0.000 0.273 377 L C -1.789 174.939 176.870 -0.236 0.000 1.000 377 L CA -0.778 53.899 54.840 -0.272 0.000 0.819 377 L CB 1.828 43.498 42.059 -0.647 0.000 1.284 377 L HN 0.470 nan 8.230 nan 0.000 0.418 378 L N 3.116 124.164 121.223 -0.291 0.000 2.365 378 L HA 0.610 4.948 4.340 -0.005 0.000 0.273 378 L C -0.446 176.254 176.870 -0.283 0.000 1.000 378 L CA 0.065 54.713 54.840 -0.321 0.000 0.819 378 L CB 1.980 43.793 42.059 -0.410 0.000 1.284 378 L HN 0.627 nan 8.230 nan 0.000 0.418 379 S N 4.965 120.514 115.700 -0.253 0.000 2.499 379 S HA 0.680 5.147 4.470 -0.005 0.000 0.279 379 S C -0.337 174.126 174.600 -0.228 0.000 1.219 379 S CA -0.424 57.645 58.200 -0.219 0.000 1.062 379 S CB 0.154 63.245 63.200 -0.183 0.000 0.978 379 S HN 0.489 nan 8.310 nan 0.000 0.489 380 I N 6.784 127.235 120.570 -0.198 0.000 2.595 380 I HA 0.301 4.468 4.170 -0.005 0.000 0.275 380 I C -2.408 173.590 176.117 -0.198 0.000 1.092 380 I CA -2.224 58.971 61.300 -0.175 0.000 1.145 380 I CB 1.660 39.617 38.000 -0.072 0.000 1.276 380 I HN 0.409 nan 8.210 nan 0.000 0.497 381 P HA -0.084 nan 4.420 nan 0.000 0.267 381 P C -0.297 176.961 177.300 -0.070 0.000 1.200 381 P CA -0.172 62.713 63.100 -0.359 0.000 0.772 381 P CB 0.451 31.680 31.700 -0.785 0.000 0.855 382 Q N 1.897 121.715 119.800 0.030 0.000 2.478 382 Q HA 0.011 4.348 4.340 -0.005 0.000 0.323 382 Q C 1.006 177.141 176.000 0.225 0.000 1.087 382 Q CA 1.442 57.328 55.803 0.139 0.000 1.056 382 Q CB -0.957 27.843 28.738 0.104 0.000 1.018 382 Q HN 0.853 nan 8.270 nan 0.000 0.387 383 G N 3.699 112.667 108.800 0.280 0.000 2.313 383 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.215 383 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.215 383 G C -0.343 174.653 174.900 0.159 0.000 1.023 383 G CA -0.150 45.023 45.100 0.123 0.000 0.626 383 G HN 0.566 nan 8.290 nan 0.000 0.503 384 F N 2.886 122.848 119.950 0.021 0.000 2.518 384 F HA 0.571 5.095 4.527 -0.005 0.000 0.359 384 F C 1.099 176.954 175.800 0.092 0.000 1.118 384 F CA -0.090 57.924 58.000 0.023 0.000 1.287 384 F CB 1.316 40.327 39.000 0.019 0.000 1.132 384 F HN 0.032 nan 8.300 nan 0.000 0.587 385 S N 2.307 118.121 115.700 0.189 0.000 2.480 385 S HA 0.691 5.158 4.470 -0.005 0.000 0.286 385 S C -0.680 174.009 174.600 0.149 0.000 1.180 385 S CA -0.799 57.521 58.200 0.200 0.000 1.075 385 S CB 1.383 64.673 63.200 0.149 0.000 0.996 385 S HN 0.322 nan 8.310 nan 0.000 0.487 386 V N 2.524 122.516 119.914 0.130 0.000 2.604 386 V HA 0.685 4.802 4.120 -0.005 0.000 0.305 386 V C -0.492 175.625 176.094 0.038 0.000 1.043 386 V CA -0.835 61.505 62.300 0.067 0.000 0.888 386 V CB 1.651 33.492 31.823 0.030 0.000 0.995 386 V HN 0.597 nan 8.190 nan 0.000 0.429 387 V N 5.094 125.016 119.914 0.012 0.000 2.443 387 V HA 0.602 4.719 4.120 -0.005 0.000 0.293 387 V C -0.410 175.651 176.094 -0.055 0.000 1.021 387 V CA -0.446 61.849 62.300 -0.008 0.000 0.848 387 V CB 1.676 33.507 31.823 0.013 0.000 0.998 387 V HN 1.018 nan 8.190 nan 0.000 0.424 388 K N 6.243 126.576 120.400 -0.111 0.000 2.156 388 K HA 0.759 5.076 4.320 -0.005 0.000 0.250 388 K C -0.691 175.800 176.600 -0.181 0.000 0.955 388 K CA -1.010 55.153 56.287 -0.206 0.000 0.855 388 K CB 1.953 34.234 32.500 -0.364 0.000 1.101 388 K HN 0.464 nan 8.250 nan 0.000 0.434 389 R N 1.359 121.720 120.500 -0.231 0.000 2.518 389 R HA 0.308 4.645 4.340 -0.005 0.000 0.287 389 R C -1.434 174.711 176.300 -0.259 0.000 1.135 389 R CA -0.349 55.650 56.100 -0.169 0.000 0.967 389 R CB 1.782 32.041 30.300 -0.069 0.000 1.212 389 R HN 0.942 nan 8.270 nan 0.000 0.422 390 A N 2.293 124.982 122.820 -0.218 0.000 2.425 390 A HA 0.334 4.651 4.320 -0.005 0.000 0.242 390 A C 0.600 178.103 177.584 -0.135 0.000 1.077 390 A CA 0.321 52.224 52.037 -0.223 0.000 0.781 390 A CB 0.647 19.649 19.000 0.003 0.000 1.020 390 A HN 0.786 nan 8.150 nan 0.000 0.494 391 T N -0.073 114.407 114.554 -0.123 0.000 3.010 391 T HA 0.144 4.491 4.350 -0.005 0.000 0.253 391 T C 0.912 175.600 174.700 -0.020 0.000 0.939 391 T CA 0.686 62.741 62.100 -0.074 0.000 0.910 391 T CB -0.200 68.614 68.868 -0.090 0.000 1.226 391 T HN 0.940 nan 8.240 nan 0.000 0.508 392 S N 1.001 116.708 115.700 0.012 0.000 2.713 392 S HA 0.429 4.896 4.470 -0.005 0.000 0.277 392 S C 1.081 175.718 174.600 0.062 0.000 1.168 392 S CA -0.791 57.439 58.200 0.049 0.000 0.994 392 S CB 1.019 64.271 63.200 0.087 0.000 1.054 392 S HN 0.090 nan 8.310 nan 0.000 0.555 393 E N 1.363 121.600 120.200 0.063 0.000 2.026 393 E HA -0.214 4.133 4.350 -0.005 0.000 0.206 393 E C 0.697 177.349 176.600 0.087 0.000 1.028 393 E CA 1.733 58.172 56.400 0.065 0.000 0.845 393 E CB -0.456 29.280 29.700 0.060 0.000 0.772 393 E HN 0.886 nan 8.360 nan 0.000 0.462 394 Q N -0.961 118.904 119.800 0.109 0.000 2.394 394 Q HA 0.529 4.866 4.340 -0.005 0.000 0.273 394 Q C -1.236 174.894 176.000 0.216 0.000 1.089 394 Q CA -0.757 55.132 55.803 0.143 0.000 0.812 394 Q CB 1.658 30.462 28.738 0.109 0.000 1.353 394 Q HN 0.037 nan 8.270 nan 0.000 0.438 395 F N 1.935 121.929 119.950 0.072 0.000 2.427 395 F HA 0.562 5.087 4.527 -0.004 0.000 0.348 395 F C -1.136 174.782 175.800 0.196 0.000 1.125 395 F CA -0.687 57.373 58.000 0.100 0.000 0.989 395 F CB 1.364 40.402 39.000 0.062 0.000 1.165 395 F HN 0.569 nan 8.300 nan 0.000 0.442 396 R N 5.805 126.129 120.500 -0.294 0.000 2.561 396 R HA 0.534 4.871 4.340 -0.005 0.000 0.297 396 R C -1.702 174.361 176.300 -0.395 0.000 0.969 396 R CA -0.783 55.135 56.100 -0.303 0.000 0.879 396 R CB 2.135 32.330 30.300 -0.175 0.000 1.178 396 R HN 0.835 nan 8.270 nan 0.000 0.445 397 W N 2.354 123.259 121.300 -0.658 0.000 3.042 397 W HA 0.713 5.370 4.660 -0.005 0.000 0.342 397 W C -1.895 174.320 176.519 -0.507 0.000 1.240 397 W CA -1.230 55.754 57.345 -0.602 0.000 1.166 397 W CB 0.725 29.763 29.460 -0.703 0.000 1.469 397 W HN 0.385 nan 8.180 nan 0.000 0.579 398 I N 1.482 121.811 120.570 -0.400 0.000 2.647 398 I HA 0.456 4.623 4.170 -0.005 0.000 0.295 398 I C -1.155 174.689 176.117 -0.455 0.000 1.078 398 I CA -1.022 59.851 61.300 -0.712 0.000 1.048 398 I CB 2.197 39.552 38.000 -1.076 0.000 1.239 398 I HN 0.615 nan 8.210 nan 0.000 0.421 399 E N 6.085 125.959 120.200 -0.543 0.000 2.199 399 E HA 0.408 4.755 4.350 -0.005 0.000 0.265 399 E C -1.694 174.620 176.600 -0.476 0.000 0.882 399 E CA -0.522 55.683 56.400 -0.325 0.000 0.759 399 E CB 1.806 31.459 29.700 -0.078 0.000 1.148 399 E HN 0.302 nan 8.360 nan 0.000 0.412 400 F N 2.424 122.332 119.950 -0.070 0.000 2.427 400 F HA 0.374 4.898 4.527 -0.003 0.000 0.346 400 F C 0.340 176.107 175.800 -0.056 0.000 1.120 400 F CA -0.694 57.271 58.000 -0.058 0.000 1.033 400 F CB 1.150 40.130 39.000 -0.032 0.000 1.126 400 F HN 0.045 nan 8.300 nan 0.000 0.462 401 K N 0.953 121.433 120.400 0.133 0.000 2.324 401 K HA 0.369 4.686 4.320 -0.005 0.000 0.253 401 K C -0.150 176.479 176.600 0.049 0.000 0.932 401 K CA -0.800 55.522 56.287 0.058 0.000 0.799 401 K CB 1.807 34.318 32.500 0.019 0.000 1.154 401 K HN 0.593 nan 8.250 nan 0.000 0.425 402 T N -0.205 114.367 114.554 0.030 0.000 4.099 402 T HA 0.112 4.459 4.350 -0.005 0.000 0.223 402 T C 0.013 174.723 174.700 0.016 0.000 0.968 402 T CA -0.495 61.617 62.100 0.020 0.000 0.966 402 T CB -0.759 68.120 68.868 0.017 0.000 1.328 402 T HN 0.463 nan 8.240 nan 0.000 0.783 403 N N -0.246 118.458 118.700 0.007 0.000 2.521 403 N HA 0.360 5.097 4.740 -0.005 0.000 0.269 403 N C 0.633 176.126 175.510 -0.029 0.000 1.079 403 N CA -0.104 52.942 53.050 -0.006 0.000 0.980 403 N CB 1.762 40.244 38.487 -0.007 0.000 1.667 403 N HN 0.184 nan 8.380 nan 0.000 0.498 404 A N 2.492 125.288 122.820 -0.041 0.000 2.076 404 A HA -0.078 4.239 4.320 -0.005 0.000 0.220 404 A C 0.738 178.253 177.584 -0.115 0.000 1.160 404 A CA 1.200 53.195 52.037 -0.071 0.000 0.653 404 A CB -0.206 18.746 19.000 -0.080 0.000 0.801 404 A HN 0.582 nan 8.150 nan 0.000 0.455 405 N N -0.706 117.921 118.700 -0.120 0.000 2.675 405 N HA 0.422 5.159 4.740 -0.005 0.000 0.254 405 N C -0.836 174.603 175.510 -0.118 0.000 1.224 405 N CA 0.324 53.268 53.050 -0.177 0.000 0.777 405 N CB 1.005 39.325 38.487 -0.277 0.000 1.256 405 N HN 0.253 nan 8.380 nan 0.000 0.531 406 A N 1.809 124.576 122.820 -0.089 0.000 2.445 406 A HA 0.316 4.633 4.320 -0.005 0.000 0.242 406 A C 0.222 177.762 177.584 -0.073 0.000 1.075 406 A CA 0.079 52.081 52.037 -0.059 0.000 0.777 406 A CB 0.471 19.447 19.000 -0.041 0.000 1.013 406 A HN 0.591 nan 8.150 nan 0.000 0.493 407 Q N 1.775 121.538 119.800 -0.061 0.000 2.381 407 Q HA 0.518 4.855 4.340 -0.005 0.000 0.263 407 Q C -0.953 174.972 176.000 -0.125 0.000 1.030 407 Q CA -0.056 55.699 55.803 -0.081 0.000 0.772 407 Q CB 0.614 29.316 28.738 -0.060 0.000 1.232 407 Q HN 0.635 nan 8.270 nan 0.000 0.476 408 I N 2.947 123.431 120.570 -0.143 0.000 2.474 408 I HA 0.277 4.444 4.170 -0.005 0.000 0.287 408 I C 0.183 176.092 176.117 -0.347 0.000 1.048 408 I CA -0.390 60.786 61.300 -0.206 0.000 1.383 408 I CB 0.899 38.821 38.000 -0.130 0.000 1.412 408 I HN 0.533 nan 8.210 nan 0.000 0.531 409 N N 3.395 121.717 118.700 -0.631 0.000 2.314 409 N HA 0.349 5.086 4.740 -0.005 0.000 0.294 409 N C -0.952 174.111 175.510 -0.746 0.000 1.029 409 N CA -0.218 52.282 53.050 -0.916 0.000 0.845 409 N CB 2.449 39.835 38.487 -1.836 0.000 1.321 409 N HN 0.508 nan 8.380 nan 0.000 0.481 410 T N 1.788 116.091 114.554 -0.419 0.000 2.895 410 T HA 0.456 4.803 4.350 -0.005 0.000 0.283 410 T C 1.236 175.896 174.700 -0.066 0.000 1.014 410 T CA -0.346 61.646 62.100 -0.179 0.000 1.037 410 T CB 0.861 69.665 68.868 -0.106 0.000 1.006 410 T HN 0.314 nan 8.240 nan 0.000 0.468 411 L N 2.631 123.881 121.223 0.044 0.000 2.667 411 L HA 0.584 4.921 4.340 -0.005 0.000 0.232 411 L C 0.655 177.551 176.870 0.044 0.000 1.138 411 L CA -0.075 54.830 54.840 0.108 0.000 0.921 411 L CB 0.183 42.342 42.059 0.167 0.000 1.180 411 L HN 0.616 nan 8.230 nan 0.000 0.487 412 A N -1.159 121.671 122.820 0.016 0.000 2.610 412 A HA 0.770 5.087 4.320 -0.005 0.000 0.291 412 A C -0.050 177.536 177.584 0.002 0.000 1.086 412 A CA -0.053 51.986 52.037 0.002 0.000 0.677 412 A CB 0.820 19.823 19.000 0.004 0.000 1.278 412 A HN 0.198 nan 8.150 nan 0.000 0.414 413 G N 0.115 108.919 108.800 0.007 0.000 2.627 413 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.214 413 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.214 413 G C 0.558 175.473 174.900 0.025 0.000 1.331 413 G CA 0.373 45.487 45.100 0.023 0.000 0.891 413 G HN 1.000 nan 8.290 nan 0.000 0.539 414 R N -0.425 120.098 120.500 0.038 0.000 2.105 414 R HA -0.062 4.275 4.340 -0.005 0.000 0.239 414 R C 2.578 178.896 176.300 0.031 0.000 1.135 414 R CA 2.276 58.406 56.100 0.050 0.000 0.967 414 R CB -0.392 29.937 30.300 0.048 0.000 0.861 414 R HN 0.823 nan 8.270 nan 0.000 0.442 415 T N -2.188 112.371 114.554 0.008 0.000 3.176 415 T HA 0.121 4.468 4.350 -0.005 0.000 0.263 415 T C 0.572 175.254 174.700 -0.030 0.000 1.021 415 T CA -0.201 61.893 62.100 -0.009 0.000 0.905 415 T CB 0.263 69.118 68.868 -0.020 0.000 1.057 415 T HN 0.106 nan 8.240 nan 0.000 0.558 416 S N 0.258 115.944 115.700 -0.023 0.000 2.587 416 S HA 0.227 4.694 4.470 -0.005 0.000 0.260 416 S C 1.518 176.111 174.600 -0.012 0.000 1.353 416 S CA -0.234 57.952 58.200 -0.024 0.000 0.995 416 S CB 1.095 64.287 63.200 -0.013 0.000 0.912 416 S HN 0.145 nan 8.310 nan 0.000 0.568 417 V N 1.671 121.602 119.914 0.027 0.000 2.453 417 V HA -0.052 4.065 4.120 -0.005 0.000 0.247 417 V C 2.088 178.215 176.094 0.055 0.000 1.048 417 V CA 1.431 63.777 62.300 0.077 0.000 1.049 417 V CB -0.806 31.149 31.823 0.220 0.000 0.672 417 V HN 0.832 nan 8.190 nan 0.000 0.457 418 L N 0.153 121.402 121.223 0.043 0.000 2.191 418 L HA -0.115 4.222 4.340 -0.005 0.000 0.212 418 L C 2.536 179.359 176.870 -0.079 0.000 1.103 418 L CA 1.824 56.666 54.840 0.004 0.000 0.769 418 L CB -1.747 40.307 42.059 -0.008 0.000 0.908 418 L HN 0.353 nan 8.230 nan 0.000 0.438 419 R N 0.138 120.585 120.500 -0.088 0.000 2.081 419 R HA -0.080 4.257 4.340 -0.005 0.000 0.235 419 R C 1.996 178.248 176.300 -0.080 0.000 1.131 419 R CA 1.357 57.373 56.100 -0.139 0.000 0.960 419 R CB -0.737 29.525 30.300 -0.063 0.000 0.856 419 R HN 0.330 nan 8.270 nan 0.000 0.436 420 G N -1.126 107.659 108.800 -0.024 0.000 3.181 420 G HA2 0.108 4.065 3.960 -0.005 0.000 0.219 420 G HA3 0.108 4.065 3.960 -0.005 0.000 0.219 420 G C -0.465 174.439 174.900 0.005 0.000 1.182 420 G CA -0.288 44.814 45.100 0.004 0.000 0.791 420 G HN 0.080 nan 8.290 nan 0.000 0.537 421 L N 1.290 122.505 121.223 -0.014 0.000 2.272 421 L HA 0.469 4.806 4.340 -0.005 0.000 0.289 421 L C -2.160 174.704 176.870 -0.010 0.000 1.032 421 L CA -2.523 52.315 54.840 -0.003 0.000 0.810 421 L CB 1.747 43.810 42.059 0.008 0.000 1.205 421 L HN -0.188 nan 8.230 nan 0.000 0.422 422 P HA -0.082 nan 4.420 nan 0.000 0.261 422 P C 1.135 178.444 177.300 0.014 0.000 1.158 422 P CA 0.439 63.549 63.100 0.017 0.000 0.758 422 P CB 0.495 32.205 31.700 0.015 0.000 0.763 423 L N 2.756 123.996 121.223 0.028 0.000 2.083 423 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 423 L C 1.884 178.774 176.870 0.033 0.000 1.083 423 L CA 1.790 56.650 54.840 0.033 0.000 0.752 423 L CB -0.309 41.789 42.059 0.065 0.000 0.899 423 L HN 0.406 nan 8.230 nan 0.000 0.433 424 E N -0.925 119.291 120.200 0.027 0.000 2.204 424 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 424 E C 2.118 178.720 176.600 0.003 0.000 0.989 424 E CA 0.813 57.223 56.400 0.017 0.000 0.824 424 E CB -0.107 29.601 29.700 0.014 0.000 0.756 424 E HN 0.231 nan 8.360 nan 0.000 0.477 425 V N 0.810 120.722 119.914 -0.003 0.000 2.307 425 V HA -0.243 3.874 4.120 -0.005 0.000 0.245 425 V C 2.091 178.162 176.094 -0.038 0.000 1.045 425 V CA 1.560 63.844 62.300 -0.027 0.000 1.024 425 V CB -0.345 31.464 31.823 -0.023 0.000 0.651 425 V HN 0.291 nan 8.190 nan 0.000 0.449 426 I N 0.886 121.466 120.570 0.016 0.000 2.286 426 I HA -0.207 3.961 4.170 -0.005 0.000 0.248 426 I C 2.570 178.765 176.117 0.129 0.000 1.115 426 I CA 1.824 63.185 61.300 0.102 0.000 1.392 426 I CB -0.431 37.651 38.000 0.137 0.000 1.065 426 I HN 0.470 nan 8.210 nan 0.000 0.418 427 S N 0.139 115.882 115.700 0.072 0.000 2.414 427 S HA -0.042 4.425 4.470 -0.005 0.000 0.227 427 S C 1.750 176.371 174.600 0.035 0.000 1.022 427 S CA 0.590 58.832 58.200 0.071 0.000 0.958 427 S CB -0.381 62.849 63.200 0.051 0.000 0.797 427 S HN 0.418 nan 8.310 nan 0.000 0.493 428 N N 1.851 120.548 118.700 -0.004 0.000 2.250 428 N HA 0.044 4.781 4.740 -0.005 0.000 0.181 428 N C 1.955 177.423 175.510 -0.070 0.000 1.017 428 N CA 1.146 54.180 53.050 -0.027 0.000 0.866 428 N CB -0.616 37.852 38.487 -0.031 0.000 0.985 428 N HN 0.583 nan 8.380 nan 0.000 0.429 429 G N -0.169 108.543 108.800 -0.146 0.000 2.418 429 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.217 429 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.217 429 G C 0.885 175.566 174.900 -0.364 0.000 1.158 429 G CA 0.626 45.539 45.100 -0.311 0.000 0.771 429 G HN 0.315 nan 8.290 nan 0.000 0.545 430 Y N -0.398 119.894 120.300 -0.012 0.000 2.462 430 Y HA 0.302 4.866 4.550 0.024 0.000 0.261 430 Y C 1.104 176.999 175.900 -0.010 0.000 1.146 430 Y CA -0.308 57.785 58.100 -0.012 0.000 1.283 430 Y CB 0.096 38.549 38.460 -0.012 0.000 1.090 430 Y HN 0.216 nan 8.280 nan 0.000 0.526 431 Q N 0.940 120.794 119.800 0.090 0.000 2.453 431 Q HA -0.190 4.147 4.340 -0.005 0.000 0.350 431 Q C -0.704 175.341 176.000 0.075 0.000 1.447 431 Q CA 0.690 56.529 55.803 0.060 0.000 0.968 431 Q CB -1.706 27.055 28.738 0.038 0.000 1.175 431 Q HN 0.650 nan 8.270 nan 0.000 0.354 432 I N -3.450 117.171 120.570 0.084 0.000 3.145 432 I HA 0.745 4.912 4.170 -0.005 0.000 0.313 432 I C 0.430 176.577 176.117 0.051 0.000 1.122 432 I CA -1.008 60.330 61.300 0.064 0.000 0.987 432 I CB 1.997 40.037 38.000 0.066 0.000 1.236 432 I HN 0.134 nan 8.210 nan 0.000 0.453 433 S N 2.388 118.112 115.700 0.039 0.000 2.600 433 S HA 0.215 4.682 4.470 -0.005 0.000 0.265 433 S C 1.088 175.713 174.600 0.042 0.000 1.325 433 S CA -0.686 57.535 58.200 0.035 0.000 1.002 433 S CB 0.948 64.164 63.200 0.028 0.000 0.921 433 S HN 0.649 nan 8.310 nan 0.000 0.554 434 L N 0.770 122.017 121.223 0.040 0.000 2.129 434 L HA -0.095 4.242 4.340 -0.005 0.000 0.212 434 L C 2.680 179.584 176.870 0.056 0.000 1.087 434 L CA 2.207 57.076 54.840 0.049 0.000 0.757 434 L CB -1.942 40.144 42.059 0.044 0.000 0.896 434 L HN 0.942 nan 8.230 nan 0.000 0.434 435 E N 0.687 120.914 120.200 0.046 0.000 2.008 435 E HA -0.194 4.153 4.350 -0.005 0.000 0.191 435 E C 1.972 178.601 176.600 0.048 0.000 0.986 435 E CA 1.416 57.844 56.400 0.047 0.000 0.807 435 E CB -0.129 29.591 29.700 0.033 0.000 0.766 435 E HN 0.440 nan 8.360 nan 0.000 0.450 436 E N 0.168 120.389 120.200 0.035 0.000 2.164 436 E HA -0.324 4.023 4.350 -0.005 0.000 0.206 436 E C 2.005 178.622 176.600 0.028 0.000 1.032 436 E CA 1.460 57.875 56.400 0.026 0.000 0.832 436 E CB -0.371 29.341 29.700 0.020 0.000 0.742 436 E HN 0.420 nan 8.360 nan 0.000 0.460 437 A N 1.172 124.019 122.820 0.044 0.000 1.929 437 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 437 A C 2.100 179.714 177.584 0.049 0.000 1.176 437 A CA 1.064 53.128 52.037 0.045 0.000 0.628 437 A CB -0.346 18.692 19.000 0.062 0.000 0.816 437 A HN 0.058 nan 8.150 nan 0.000 0.444 438 R N 0.352 120.913 120.500 0.102 0.000 2.105 438 R HA -0.181 4.156 4.340 -0.005 0.000 0.239 438 R C 2.349 178.802 176.300 0.255 0.000 1.135 438 R CA 1.809 58.038 56.100 0.215 0.000 0.967 438 R CB -0.180 30.228 30.300 0.180 0.000 0.861 438 R HN 0.755 nan 8.270 nan 0.000 0.442 439 R N -1.111 119.468 120.500 0.131 0.000 2.090 439 R HA 0.066 4.403 4.340 -0.005 0.000 0.219 439 R C 2.039 178.368 176.300 0.047 0.000 1.100 439 R CA 0.683 56.850 56.100 0.112 0.000 0.991 439 R CB -0.692 29.649 30.300 0.068 0.000 0.893 439 R HN -0.048 nan 8.270 nan 0.000 0.443 440 V N 2.002 121.913 119.914 -0.004 0.000 2.828 440 V HA -0.213 3.904 4.120 -0.005 0.000 0.260 440 V C 2.289 178.324 176.094 -0.097 0.000 1.101 440 V CA 2.000 64.265 62.300 -0.059 0.000 1.123 440 V CB -0.427 31.342 31.823 -0.091 0.000 0.704 440 V HN 0.413 nan 8.190 nan 0.000 0.493 441 K N -2.013 118.297 120.400 -0.151 0.000 2.335 441 K HA 0.070 4.387 4.320 -0.005 0.000 0.195 441 K C 1.570 177.906 176.600 -0.440 0.000 1.058 441 K CA 0.719 56.777 56.287 -0.383 0.000 0.988 441 K CB 0.235 32.343 32.500 -0.653 0.000 0.880 441 K HN 0.369 nan 8.250 nan 0.000 0.513 442 F N 0.177 120.134 119.950 0.012 0.000 2.699 442 F HA 0.269 4.787 4.527 -0.014 0.000 0.295 442 F C 1.382 177.187 175.800 0.008 0.000 1.052 442 F CA -0.228 57.779 58.000 0.011 0.000 1.239 442 F CB -0.314 38.693 39.000 0.011 0.000 1.018 442 F HN -0.026 nan 8.300 nan 0.000 0.627 443 N N -0.036 118.772 118.700 0.180 0.000 2.021 443 N HA -0.158 4.579 4.740 -0.005 0.000 0.198 443 N C 0.260 175.820 175.510 0.085 0.000 1.041 443 N CA 1.686 54.800 53.050 0.107 0.000 0.862 443 N CB -0.524 38.001 38.487 0.063 0.000 1.048 443 N HN 0.038 nan 8.380 nan 0.000 0.427 444 T N 2.265 116.859 114.554 0.067 0.000 2.751 444 T HA 0.004 4.351 4.350 -0.005 0.000 0.279 444 T C 1.207 175.950 174.700 0.070 0.000 0.941 444 T CA 0.024 62.158 62.100 0.056 0.000 1.192 444 T CB 0.537 69.427 68.868 0.038 0.000 0.883 444 T HN 0.227 nan 8.240 nan 0.000 0.534 445 I N 2.220 122.831 120.570 0.067 0.000 3.427 445 I HA 0.099 4.266 4.170 -0.005 0.000 0.288 445 I C 0.816 176.967 176.117 0.057 0.000 1.249 445 I CA 0.251 61.592 61.300 0.068 0.000 1.421 445 I CB -0.093 37.940 38.000 0.056 0.000 1.086 445 I HN 0.539 nan 8.210 nan 0.000 0.448 446 E N 0.995 121.228 120.200 0.054 0.000 2.349 446 E HA 0.119 4.466 4.350 -0.005 0.000 0.262 446 E C 0.220 176.843 176.600 0.038 0.000 1.088 446 E CA -0.240 56.188 56.400 0.047 0.000 0.899 446 E CB 0.848 30.578 29.700 0.051 0.000 1.044 446 E HN -0.019 nan 8.360 nan 0.000 0.420 447 T N 0.798 115.371 114.554 0.032 0.000 3.010 447 T HA 0.020 4.367 4.350 -0.005 0.000 0.252 447 T C 1.010 175.721 174.700 0.017 0.000 1.047 447 T CA 1.371 63.485 62.100 0.023 0.000 1.140 447 T CB 0.174 69.055 68.868 0.022 0.000 0.885 447 T HN 0.577 nan 8.240 nan 0.000 0.464 448 T N 0.106 114.675 114.554 0.025 0.000 3.340 448 T HA 0.414 4.761 4.350 -0.005 0.000 0.272 448 T C 0.171 174.893 174.700 0.035 0.000 0.965 448 T CA -0.240 61.878 62.100 0.029 0.000 1.040 448 T CB 0.389 69.280 68.868 0.039 0.000 1.183 448 T HN 0.062 nan 8.240 nan 0.000 0.478 449 L N 1.607 122.849 121.223 0.032 0.000 2.344 449 L HA 0.804 5.141 4.340 -0.005 0.000 0.272 449 L C -0.031 176.828 176.870 -0.017 0.000 1.035 449 L CA -0.410 54.438 54.840 0.013 0.000 0.807 449 L CB 1.797 43.862 42.059 0.011 0.000 1.237 449 L HN 0.168 nan 8.230 nan 0.000 0.442 450 T N -0.858 113.661 114.554 -0.057 0.000 2.775 450 T HA 0.284 4.632 4.350 -0.005 0.000 0.320 450 T C -1.215 173.419 174.700 -0.111 0.000 1.597 450 T CA -0.685 61.386 62.100 -0.048 0.000 1.022 450 T CB 1.009 69.903 68.868 0.043 0.000 1.485 450 T HN 0.581 nan 8.240 nan 0.000 0.494 451 H N 1.223 120.301 119.070 0.013 0.000 2.582 451 H HA 0.313 4.860 4.556 -0.015 0.000 0.345 451 H C 0.200 175.528 175.328 -0.000 0.000 1.104 451 H CA -0.434 55.619 56.048 0.008 0.000 1.390 451 H CB 1.141 30.907 29.762 0.005 0.000 1.461 451 H HN 0.375 nan 8.280 nan 0.000 0.551 452 S N 2.593 118.350 115.700 0.095 0.000 4.120 452 S HA 0.119 4.586 4.470 -0.005 0.000 0.215 452 S C -0.325 174.299 174.600 0.040 0.000 1.347 452 S CA -0.366 57.859 58.200 0.042 0.000 0.889 452 S CB -0.753 62.450 63.200 0.005 0.000 1.585 452 S HN 0.654 nan 8.310 nan 0.000 0.447 453 S N 0.156 115.884 115.700 0.047 0.000 2.560 453 S HA 0.706 5.173 4.470 -0.005 0.000 0.283 453 S C -0.257 174.353 174.600 0.018 0.000 1.141 453 S CA -1.025 57.189 58.200 0.024 0.000 0.902 453 S CB 1.071 64.284 63.200 0.021 0.000 1.104 453 S HN 0.480 nan 8.310 nan 0.000 0.454 454 G N 1.095 109.896 108.800 0.003 0.000 2.820 454 G HA2 0.811 4.769 3.960 -0.005 0.000 0.291 454 G HA3 0.811 4.769 3.960 -0.005 0.000 0.291 454 G C -2.177 172.719 174.900 -0.006 0.000 1.323 454 G CA -1.448 43.652 45.100 0.000 0.000 1.055 454 G HN 0.700 nan 8.290 nan 0.000 0.520 455 P HA 0.000 nan 4.420 nan 0.000 0.216 455 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 455 P CB 0.000 31.697 31.700 -0.005 0.000 0.726