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 1k8c_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVEMNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP KSNLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.487 174.600 -0.188 0.000 1.055 4 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 4 S CB 0.000 63.122 63.200 -0.131 0.000 0.593 5 I N 4.072 124.543 120.570 -0.165 0.000 2.412 5 I HA 0.371 4.541 4.170 -0.000 0.000 0.279 5 I C -2.873 173.175 176.117 -0.115 0.000 1.063 5 I CA -1.865 59.331 61.300 -0.172 0.000 1.193 5 I CB 1.009 38.898 38.000 -0.184 0.000 1.370 5 I HN 0.127 nan 8.210 nan 0.000 0.479 6 P HA 0.071 nan 4.420 nan 0.000 0.268 6 P C -0.747 176.516 177.300 -0.062 0.000 1.208 6 P CA -0.008 63.049 63.100 -0.072 0.000 0.777 6 P CB 0.666 32.325 31.700 -0.068 0.000 0.875 7 D N 1.194 121.568 120.400 -0.043 0.000 2.229 7 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 7 D C 0.048 176.329 176.300 -0.031 0.000 1.027 7 D CA -0.079 53.902 54.000 -0.033 0.000 0.923 7 D CB 1.298 42.097 40.800 -0.002 0.000 1.174 7 D HN 0.189 nan 8.370 nan 0.000 0.443 8 I N 1.314 121.863 120.570 -0.035 0.000 2.362 8 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 8 I C 0.411 176.528 176.117 0.001 0.000 0.994 8 I CA -0.748 60.533 61.300 -0.031 0.000 1.158 8 I CB 1.631 39.599 38.000 -0.054 0.000 1.315 8 I HN -0.046 nan 8.210 nan 0.000 0.451 9 K N 7.153 127.555 120.400 0.004 0.000 2.316 9 K HA 0.416 4.736 4.320 -0.000 0.000 0.289 9 K C -0.502 176.110 176.600 0.021 0.000 1.070 9 K CA -0.408 55.894 56.287 0.025 0.000 0.928 9 K CB 0.596 33.102 32.500 0.010 0.000 1.039 9 K HN 0.548 nan 8.250 nan 0.000 0.480 10 L N 2.590 123.847 121.223 0.058 0.000 2.472 10 L HA 0.028 4.368 4.340 -0.000 0.000 0.260 10 L C 1.761 178.643 176.870 0.021 0.000 1.209 10 L CA -0.142 54.731 54.840 0.055 0.000 0.817 10 L CB 1.083 43.220 42.059 0.130 0.000 1.106 10 L HN 0.822 nan 8.230 nan 0.000 0.479 11 S N -1.549 114.158 115.700 0.012 0.000 2.507 11 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 11 S C 1.526 176.119 174.600 -0.013 0.000 0.988 11 S CA 0.722 58.918 58.200 -0.007 0.000 0.944 11 S CB -0.345 62.850 63.200 -0.007 0.000 0.762 11 S HN 0.773 nan 8.310 nan 0.000 0.526 12 S N -0.054 115.644 115.700 -0.003 0.000 2.593 12 S HA 0.476 4.946 4.470 -0.000 0.000 0.217 12 S C 1.655 176.122 174.600 -0.221 0.000 0.966 12 S CA 0.473 58.636 58.200 -0.060 0.000 0.914 12 S CB -0.465 62.748 63.200 0.021 0.000 0.776 12 S HN 1.299 nan 8.310 nan 0.000 0.523 13 G N 0.987 109.696 108.800 -0.151 0.000 2.284 13 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.230 13 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.230 13 G C 0.009 174.827 174.900 -0.137 0.000 1.021 13 G CA 0.065 45.055 45.100 -0.184 0.000 0.619 13 G HN 0.638 nan 8.290 nan 0.000 0.510 14 H N 0.753 119.858 119.070 0.059 0.000 2.629 14 H HA 0.540 5.096 4.556 -0.000 0.000 0.357 14 H C 0.978 176.392 175.328 0.143 0.000 1.121 14 H CA -0.068 56.037 56.048 0.095 0.000 1.406 14 H CB 0.766 30.591 29.762 0.104 0.000 1.456 14 H HN 0.286 nan 8.280 nan 0.000 0.579 15 L N 2.912 124.313 121.223 0.295 0.000 2.350 15 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 15 L C 0.566 177.614 176.870 0.297 0.000 1.099 15 L CA -0.117 54.852 54.840 0.214 0.000 0.808 15 L CB 0.701 42.849 42.059 0.147 0.000 1.149 15 L HN 0.381 nan 8.230 nan 0.000 0.442 16 M N 4.677 124.335 119.600 0.097 0.000 2.263 16 M HA 0.459 4.939 4.480 -0.000 0.000 0.295 16 M C -2.630 173.542 176.300 -0.214 0.000 1.028 16 M CA -1.721 53.454 55.300 -0.209 0.000 0.921 16 M CB 2.637 35.005 32.600 -0.386 0.000 1.601 16 M HN 0.153 nan 8.290 nan 0.000 0.440 17 P HA 0.032 nan 4.420 nan 0.000 0.264 17 P C 0.111 177.316 177.300 -0.158 0.000 1.193 17 P CA 0.167 63.177 63.100 -0.149 0.000 0.763 17 P CB 0.669 32.295 31.700 -0.123 0.000 0.810 18 S N 2.958 118.596 115.700 -0.104 0.000 2.555 18 S HA 0.034 4.504 4.470 -0.000 0.000 0.230 18 S C 0.598 175.182 174.600 -0.026 0.000 0.978 18 S CA 0.527 58.685 58.200 -0.071 0.000 0.934 18 S CB -0.632 62.537 63.200 -0.052 0.000 0.766 18 S HN 0.355 nan 8.310 nan 0.000 0.533 19 I N 0.907 121.450 120.570 -0.046 0.000 2.512 19 I HA 0.636 4.806 4.170 -0.000 0.000 0.287 19 I C 0.286 176.404 176.117 0.001 0.000 1.069 19 I CA -0.765 60.544 61.300 0.015 0.000 1.056 19 I CB 2.052 40.039 38.000 -0.022 0.000 1.229 19 I HN 0.207 nan 8.210 nan 0.000 0.429 20 G N 4.118 112.974 108.800 0.092 0.000 2.816 20 G HA2 0.643 4.603 3.960 -0.000 0.000 0.288 20 G HA3 0.643 4.603 3.960 -0.000 0.000 0.288 20 G C -1.929 173.147 174.900 0.294 0.000 1.334 20 G CA -0.511 44.660 45.100 0.119 0.000 0.978 20 G HN 0.308 nan 8.290 nan 0.000 0.493 21 F N 1.449 121.354 119.950 -0.075 0.000 2.385 21 F HA 0.616 5.143 4.527 -0.000 0.000 0.360 21 F C 0.716 176.506 175.800 -0.018 0.000 1.122 21 F CA -0.947 56.944 58.000 -0.181 0.000 1.090 21 F CB 1.032 39.713 39.000 -0.532 0.000 1.150 21 F HN 0.568 nan 8.300 nan 0.000 0.472 22 G N 4.072 112.604 108.800 -0.448 0.000 2.442 22 G HA2 0.240 4.200 3.960 -0.000 0.000 0.249 22 G HA3 0.240 4.200 3.960 -0.000 0.000 0.249 22 G C -0.051 174.614 174.900 -0.392 0.000 1.263 22 G CA -0.449 44.485 45.100 -0.276 0.000 0.846 22 G HN 0.940 nan 8.290 nan 0.000 0.555 23 C N 1.630 120.905 119.300 -0.041 0.000 3.183 23 C HA 0.189 4.649 4.460 -0.000 0.000 0.285 23 C C 0.572 175.542 174.990 -0.034 0.000 1.313 23 C CA -1.270 57.780 59.018 0.053 0.000 1.711 23 C CB -1.231 26.693 27.740 0.307 0.000 2.135 23 C HN 0.744 nan 8.230 nan 0.000 0.651 24 W N 2.875 123.836 121.300 -0.565 0.000 2.264 24 W HA 0.290 4.950 4.660 -0.000 0.000 0.331 24 W C 0.828 177.090 176.519 -0.429 0.000 1.364 24 W CA 0.071 56.834 57.345 -0.969 0.000 1.253 24 W CB 0.260 29.059 29.460 -1.103 0.000 1.215 24 W HN 0.236 nan 8.180 nan 0.000 0.561 25 K N 3.479 123.637 120.400 -0.403 0.000 3.446 25 K HA -0.238 4.082 4.320 -0.000 0.000 0.312 25 K C -0.093 176.396 176.600 -0.184 0.000 1.329 25 K CA 0.791 56.838 56.287 -0.400 0.000 0.935 25 K CB -2.111 30.006 32.500 -0.638 0.000 1.281 25 K HN 0.594 nan 8.250 nan 0.000 0.457 26 L N 1.627 122.800 121.223 -0.082 0.000 2.418 26 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 26 L C 1.167 178.044 176.870 0.011 0.000 1.135 26 L CA -0.093 54.746 54.840 -0.000 0.000 0.870 26 L CB 0.698 42.809 42.059 0.087 0.000 1.154 26 L HN 0.171 nan 8.230 nan 0.000 0.462 27 A N 3.569 126.390 122.820 0.001 0.000 2.540 27 A HA 0.000 4.320 4.320 -0.000 0.000 0.239 27 A C 1.028 178.626 177.584 0.025 0.000 1.061 27 A CA -0.139 51.899 52.037 0.002 0.000 0.758 27 A CB -0.016 18.982 19.000 -0.003 0.000 0.991 27 A HN 0.880 nan 8.150 nan 0.000 0.502 28 N N 1.994 120.708 118.700 0.022 0.000 2.149 28 N HA -0.168 4.571 4.740 -0.000 0.000 0.188 28 N C 1.904 177.429 175.510 0.025 0.000 1.019 28 N CA 2.024 55.093 53.050 0.031 0.000 0.857 28 N CB -0.289 38.214 38.487 0.026 0.000 0.997 28 N HN 0.800 nan 8.380 nan 0.000 0.426 29 A N -0.207 122.622 122.820 0.016 0.000 1.940 29 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 29 A C 2.136 179.730 177.584 0.017 0.000 1.176 29 A CA 2.222 54.266 52.037 0.012 0.000 0.631 29 A CB -0.830 18.173 19.000 0.006 0.000 0.814 29 A HN 0.501 nan 8.150 nan 0.000 0.446 30 T N -4.659 109.910 114.554 0.026 0.000 3.010 30 T HA 0.531 4.881 4.350 -0.000 0.000 0.257 30 T C 1.696 176.430 174.700 0.057 0.000 1.020 30 T CA 0.910 63.031 62.100 0.036 0.000 0.938 30 T CB 0.120 69.011 68.868 0.038 0.000 1.049 30 T HN 0.501 nan 8.240 nan 0.000 0.522 31 A N 2.049 124.908 122.820 0.065 0.000 1.927 31 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 31 A C 2.510 180.143 177.584 0.081 0.000 1.185 31 A CA 2.035 54.130 52.037 0.096 0.000 0.639 31 A CB -1.658 17.400 19.000 0.097 0.000 0.820 31 A HN 0.615 nan 8.150 nan 0.000 0.451 32 G N -0.506 108.322 108.800 0.046 0.000 2.480 32 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 32 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 32 G C 1.464 176.388 174.900 0.039 0.000 1.200 32 G CA 1.451 46.565 45.100 0.022 0.000 0.782 32 G HN 0.583 nan 8.290 nan 0.000 0.554 33 E N 0.684 120.909 120.200 0.041 0.000 2.058 33 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 33 E C 2.608 179.274 176.600 0.109 0.000 0.997 33 E CA 1.684 58.130 56.400 0.076 0.000 0.801 33 E CB -0.430 29.300 29.700 0.050 0.000 0.746 33 E HN 0.617 nan 8.360 nan 0.000 0.450 34 Q N -0.394 119.455 119.800 0.080 0.000 2.077 34 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 34 Q C 2.336 178.311 176.000 -0.042 0.000 0.989 34 Q CA 1.874 57.711 55.803 0.057 0.000 0.853 34 Q CB -0.192 28.639 28.738 0.156 0.000 0.907 34 Q HN 0.240 nan 8.270 nan 0.000 0.418 35 V N 0.178 120.102 119.914 0.017 0.000 2.358 35 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 35 V C 1.965 177.994 176.094 -0.108 0.000 1.047 35 V CA 1.889 64.136 62.300 -0.089 0.000 1.035 35 V CB -0.716 30.980 31.823 -0.213 0.000 0.658 35 V HN 0.383 nan 8.190 nan 0.000 0.452 36 Y N 1.021 121.240 120.300 -0.135 0.000 2.128 36 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 36 Y C 2.683 178.550 175.900 -0.056 0.000 1.154 36 Y CA 1.921 59.968 58.100 -0.089 0.000 1.149 36 Y CB -0.246 38.176 38.460 -0.063 0.000 0.976 36 Y HN 0.194 nan 8.280 nan 0.000 0.505 37 Q N 0.329 120.072 119.800 -0.096 0.000 2.084 37 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 37 Q C 2.598 178.477 176.000 -0.201 0.000 0.978 37 Q CA 1.551 57.252 55.803 -0.171 0.000 0.844 37 Q CB -1.042 27.665 28.738 -0.052 0.000 0.898 37 Q HN 0.637 nan 8.270 nan 0.000 0.426 38 A N 0.682 123.342 122.820 -0.266 0.000 1.933 38 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 38 A C 2.190 179.808 177.584 0.056 0.000 1.175 38 A CA 1.193 53.041 52.037 -0.315 0.000 0.628 38 A CB -0.664 17.810 19.000 -0.877 0.000 0.814 38 A HN 0.335 nan 8.150 nan 0.000 0.444 39 I N -0.628 119.990 120.570 0.080 0.000 2.179 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 39 I C 2.432 178.536 176.117 -0.023 0.000 1.088 39 I CA 1.607 62.980 61.300 0.122 0.000 1.357 39 I CB -0.327 37.693 38.000 0.033 0.000 1.051 39 I HN 0.270 nan 8.210 nan 0.000 0.409 40 K N 0.916 121.199 120.400 -0.196 0.000 2.152 40 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 40 K C 1.956 178.517 176.600 -0.065 0.000 1.048 40 K CA 1.513 57.687 56.287 -0.189 0.000 0.933 40 K CB -0.236 32.080 32.500 -0.308 0.000 0.721 40 K HN 0.330 nan 8.250 nan 0.000 0.447 41 A N -0.005 122.810 122.820 -0.008 0.000 2.235 41 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 41 A C 1.403 179.032 177.584 0.075 0.000 1.172 41 A CA 1.005 53.079 52.037 0.062 0.000 0.786 41 A CB -0.205 18.874 19.000 0.131 0.000 0.804 41 A HN 0.450 nan 8.150 nan 0.000 0.479 42 G N -2.661 106.176 108.800 0.062 0.000 2.201 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.212 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.212 42 G C -0.009 174.874 174.900 -0.028 0.000 0.994 42 G CA -0.050 45.045 45.100 -0.008 0.000 0.644 42 G HN 0.340 nan 8.290 nan 0.000 0.508 43 Y N 0.906 121.187 120.300 -0.032 0.000 2.425 43 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 43 Y C 1.772 177.663 175.900 -0.015 0.000 1.157 43 Y CA 0.069 58.116 58.100 -0.089 0.000 1.372 43 Y CB 0.744 39.072 38.460 -0.220 0.000 1.253 43 Y HN -0.003 nan 8.280 nan 0.000 0.536 44 R N 1.741 122.279 120.500 0.064 0.000 2.435 44 R HA 0.228 4.568 4.340 -0.000 0.000 0.221 44 R C -0.552 175.867 176.300 0.198 0.000 0.885 44 R CA -0.120 56.092 56.100 0.187 0.000 1.018 44 R CB 0.204 30.583 30.300 0.132 0.000 1.259 44 R HN 0.623 nan 8.270 nan 0.000 0.597 45 L N 1.139 122.333 121.223 -0.047 0.000 2.307 45 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 45 L C -1.363 175.328 176.870 -0.298 0.000 1.023 45 L CA -0.581 54.267 54.840 0.014 0.000 0.810 45 L CB 0.781 42.797 42.059 -0.072 0.000 1.231 45 L HN -0.212 nan 8.230 nan 0.000 0.423 46 F N 2.857 122.981 119.950 0.291 0.000 2.460 46 F HA 0.263 4.790 4.527 -0.000 0.000 0.341 46 F C -0.179 175.774 175.800 0.255 0.000 1.130 46 F CA -0.788 57.386 58.000 0.290 0.000 0.962 46 F CB 1.454 40.618 39.000 0.274 0.000 1.171 46 F HN 0.448 nan 8.300 nan 0.000 0.436 47 D N 2.654 123.228 120.400 0.290 0.000 2.393 47 D HA 0.470 5.109 4.640 -0.000 0.000 0.232 47 D C 0.316 176.817 176.300 0.335 0.000 1.192 47 D CA 0.179 54.331 54.000 0.253 0.000 0.882 47 D CB 0.474 41.373 40.800 0.164 0.000 1.038 47 D HN 0.670 nan 8.370 nan 0.000 0.499 48 G N 1.858 110.846 108.800 0.314 0.000 2.887 48 G HA2 0.834 4.794 3.960 -0.000 0.000 0.277 48 G HA3 0.834 4.794 3.960 -0.000 0.000 0.277 48 G C -1.189 173.709 174.900 -0.003 0.000 1.346 48 G CA -0.536 44.759 45.100 0.325 0.000 1.058 48 G HN 0.679 nan 8.290 nan 0.000 0.535 49 A N -1.379 121.282 122.820 -0.265 0.000 2.594 49 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 49 A C 0.312 177.732 177.584 -0.273 0.000 1.056 49 A CA -0.255 51.442 52.037 -0.567 0.000 0.693 49 A CB 0.813 18.868 19.000 -1.575 0.000 1.278 49 A HN 0.582 nan 8.150 nan 0.000 0.408 50 E N 0.542 120.740 120.200 -0.003 0.000 2.085 50 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 50 E C 0.936 177.442 176.600 -0.156 0.000 0.994 50 E CA 1.780 58.238 56.400 0.097 0.000 0.801 50 E CB 0.037 29.966 29.700 0.382 0.000 0.743 50 E HN 0.829 nan 8.360 nan 0.000 0.453 51 D N -0.493 119.756 120.400 -0.251 0.000 2.263 51 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 51 D C 1.162 177.363 176.300 -0.166 0.000 0.971 51 D CA 0.772 54.456 54.000 -0.526 0.000 0.867 51 D CB 0.049 40.287 40.800 -0.936 0.000 0.929 51 D HN 0.174 nan 8.370 nan 0.000 0.492 52 Y N -0.058 120.214 120.300 -0.047 0.000 2.509 52 Y HA 0.178 4.728 4.550 -0.000 0.000 0.293 52 Y C 2.249 178.154 175.900 0.008 0.000 1.133 52 Y CA 0.650 58.795 58.100 0.076 0.000 1.283 52 Y CB -0.832 37.734 38.460 0.178 0.000 1.001 52 Y HN 0.077 nan 8.280 nan 0.000 0.555 53 G N 1.361 110.194 108.800 0.056 0.000 2.203 53 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 53 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 53 G C 0.306 175.253 174.900 0.079 0.000 1.012 53 G CA 0.722 45.819 45.100 -0.005 0.000 0.749 53 G HN 0.563 nan 8.290 nan 0.000 0.512 54 N N -1.305 117.478 118.700 0.139 0.000 2.301 54 N HA 0.133 4.873 4.740 -0.000 0.000 0.247 54 N C 0.826 176.421 175.510 0.142 0.000 1.347 54 N CA 0.343 53.473 53.050 0.133 0.000 0.844 54 N CB 0.052 38.621 38.487 0.138 0.000 1.332 54 N HN 0.370 nan 8.380 nan 0.000 0.494 55 E N 1.095 121.386 120.200 0.153 0.000 2.204 55 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 55 E C 0.962 177.619 176.600 0.095 0.000 0.989 55 E CA 0.834 57.317 56.400 0.138 0.000 0.824 55 E CB 0.140 29.931 29.700 0.152 0.000 0.756 55 E HN 0.455 nan 8.360 nan 0.000 0.477 56 K N 0.878 121.333 120.400 0.092 0.000 2.002 56 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 56 K C 2.080 178.704 176.600 0.039 0.000 1.048 56 K CA 1.473 57.794 56.287 0.057 0.000 0.930 56 K CB -0.084 32.450 32.500 0.057 0.000 0.714 56 K HN -0.013 nan 8.250 nan 0.000 0.438 57 E N 0.701 120.931 120.200 0.050 0.000 2.077 57 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 57 E C 2.024 178.643 176.600 0.031 0.000 0.989 57 E CA 0.830 57.252 56.400 0.037 0.000 0.800 57 E CB -0.270 29.459 29.700 0.048 0.000 0.746 57 E HN -0.006 nan 8.360 nan 0.000 0.452 58 V N 0.622 120.569 119.914 0.054 0.000 2.392 58 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 58 V C 2.211 178.284 176.094 -0.036 0.000 1.059 58 V CA 2.050 64.368 62.300 0.030 0.000 1.051 58 V CB -1.046 30.834 31.823 0.095 0.000 0.658 58 V HN 0.461 nan 8.190 nan 0.000 0.455 59 G N -0.646 108.147 108.800 -0.011 0.000 2.422 59 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 59 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 59 G C 1.263 176.137 174.900 -0.043 0.000 1.146 59 G CA 0.896 45.975 45.100 -0.035 0.000 0.769 59 G HN 0.486 nan 8.290 nan 0.000 0.547 60 D N 0.878 121.260 120.400 -0.029 0.000 2.104 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 60 D C 2.670 178.943 176.300 -0.044 0.000 0.994 60 D CA 1.464 55.443 54.000 -0.034 0.000 0.830 60 D CB -0.776 40.008 40.800 -0.026 0.000 0.959 60 D HN 0.308 nan 8.370 nan 0.000 0.452 61 G N 0.745 109.519 108.800 -0.043 0.000 2.440 61 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 61 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 61 G C 1.899 176.782 174.900 -0.028 0.000 1.154 61 G CA 0.977 46.063 45.100 -0.023 0.000 0.767 61 G HN 0.250 nan 8.290 nan 0.000 0.552 62 V N 0.967 120.815 119.914 -0.110 0.000 2.343 62 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 62 V C 2.632 178.704 176.094 -0.037 0.000 1.051 62 V CA 2.269 64.499 62.300 -0.117 0.000 1.036 62 V CB -0.490 31.242 31.823 -0.152 0.000 0.654 62 V HN 0.473 nan 8.190 nan 0.000 0.451 63 K N 0.583 120.961 120.400 -0.037 0.000 2.032 63 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 63 K C 2.425 179.022 176.600 -0.005 0.000 1.048 63 K CA 1.925 58.198 56.287 -0.024 0.000 0.927 63 K CB -0.242 32.238 32.500 -0.033 0.000 0.712 63 K HN 0.337 nan 8.250 nan 0.000 0.441 64 R N 0.230 120.723 120.500 -0.012 0.000 2.091 64 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 64 R C 2.136 178.490 176.300 0.090 0.000 1.136 64 R CA 1.564 57.649 56.100 -0.025 0.000 0.959 64 R CB -0.432 29.775 30.300 -0.155 0.000 0.856 64 R HN 0.319 nan 8.270 nan 0.000 0.437 65 A N 0.884 123.820 122.820 0.193 0.000 1.940 65 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 65 A C 2.133 179.783 177.584 0.110 0.000 1.176 65 A CA 1.474 53.645 52.037 0.223 0.000 0.631 65 A CB -0.407 18.674 19.000 0.134 0.000 0.814 65 A HN 0.402 nan 8.150 nan 0.000 0.446 66 I N -0.628 119.979 120.570 0.062 0.000 2.277 66 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 66 I C 1.844 177.982 176.117 0.034 0.000 1.094 66 I CA 1.133 62.457 61.300 0.039 0.000 1.393 66 I CB -0.487 37.524 38.000 0.018 0.000 1.078 66 I HN 0.183 nan 8.210 nan 0.000 0.417 67 D N 1.182 121.597 120.400 0.025 0.000 2.133 67 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 67 D C 1.918 178.233 176.300 0.025 0.000 0.997 67 D CA 1.379 55.388 54.000 0.014 0.000 0.840 67 D CB -0.244 40.555 40.800 -0.003 0.000 0.947 67 D HN 0.414 nan 8.370 nan 0.000 0.452 68 E N -0.544 119.684 120.200 0.047 0.000 2.478 68 E HA 0.100 4.450 4.350 -0.000 0.000 0.198 68 E C 1.167 177.800 176.600 0.056 0.000 1.046 68 E CA 0.442 56.878 56.400 0.060 0.000 0.870 68 E CB 0.124 29.892 29.700 0.113 0.000 0.818 68 E HN 0.331 nan 8.360 nan 0.000 0.527 69 G N 0.925 109.754 108.800 0.049 0.000 2.136 69 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 69 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 69 G C 0.764 175.690 174.900 0.043 0.000 0.989 69 G CA 0.318 45.442 45.100 0.040 0.000 0.682 69 G HN 0.261 nan 8.290 nan 0.000 0.522 70 L N -0.757 120.499 121.223 0.056 0.000 2.056 70 L HA 0.221 4.561 4.340 -0.000 0.000 0.207 70 L C 1.508 178.401 176.870 0.038 0.000 1.078 70 L CA 1.886 56.752 54.840 0.043 0.000 0.749 70 L CB -0.274 41.809 42.059 0.040 0.000 0.901 70 L HN 0.582 nan 8.230 nan 0.000 0.433 71 V N -4.291 115.651 119.914 0.047 0.000 3.087 71 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 71 V C -0.988 175.134 176.094 0.047 0.000 1.187 71 V CA -1.306 61.025 62.300 0.050 0.000 0.999 71 V CB 1.923 33.786 31.823 0.068 0.000 1.049 71 V HN -0.015 nan 8.190 nan 0.000 0.431 72 K N 1.156 121.584 120.400 0.048 0.000 2.130 72 K HA 0.515 4.835 4.320 -0.000 0.000 0.268 72 K C 0.834 177.463 176.600 0.049 0.000 0.983 72 K CA -0.782 55.531 56.287 0.043 0.000 0.893 72 K CB 1.895 34.420 32.500 0.042 0.000 1.066 72 K HN 0.786 nan 8.250 nan 0.000 0.450 73 R N 2.196 122.718 120.500 0.036 0.000 2.159 73 R HA -0.264 4.076 4.340 -0.000 0.000 0.252 73 R C 0.836 177.173 176.300 0.062 0.000 1.144 73 R CA 2.244 58.359 56.100 0.025 0.000 0.961 73 R CB -0.221 30.083 30.300 0.006 0.000 0.877 73 R HN 0.690 nan 8.270 nan 0.000 0.444 74 E N 0.102 120.355 120.200 0.088 0.000 2.333 74 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 74 E C 1.407 178.067 176.600 0.100 0.000 1.007 74 E CA 1.458 57.920 56.400 0.105 0.000 0.845 74 E CB -0.042 29.705 29.700 0.079 0.000 0.766 74 E HN 0.604 nan 8.360 nan 0.000 0.507 75 E N -0.126 120.132 120.200 0.095 0.000 2.442 75 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 75 E C -0.004 176.688 176.600 0.152 0.000 1.030 75 E CA 0.025 56.490 56.400 0.109 0.000 0.869 75 E CB 0.450 30.202 29.700 0.087 0.000 0.857 75 E HN 0.154 nan 8.360 nan 0.000 0.505 76 I N 1.084 121.748 120.570 0.156 0.000 2.359 76 I HA 0.186 4.356 4.170 -0.000 0.000 0.294 76 I C -0.520 175.742 176.117 0.243 0.000 0.987 76 I CA -0.738 60.696 61.300 0.224 0.000 1.225 76 I CB 0.703 38.806 38.000 0.172 0.000 1.366 76 I HN -0.101 nan 8.210 nan 0.000 0.466 77 F N 7.489 127.546 119.950 0.179 0.000 2.361 77 F HA 0.501 5.028 4.527 -0.000 0.000 0.364 77 F C -0.669 175.247 175.800 0.194 0.000 1.117 77 F CA -0.676 57.416 58.000 0.153 0.000 1.071 77 F CB 0.712 39.786 39.000 0.123 0.000 1.188 77 F HN 0.206 nan 8.300 nan 0.000 0.464 78 L N 5.741 127.107 121.223 0.237 0.000 2.282 78 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 78 L C -0.048 177.000 176.870 0.297 0.000 1.033 78 L CA -0.469 54.540 54.840 0.280 0.000 0.807 78 L CB 1.734 43.849 42.059 0.094 0.000 1.209 78 L HN 0.478 nan 8.230 nan 0.000 0.423 79 T N 1.535 116.316 114.554 0.377 0.000 2.797 79 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 79 T C -0.387 174.469 174.700 0.261 0.000 0.991 79 T CA -0.369 61.935 62.100 0.340 0.000 0.979 79 T CB 1.875 70.936 68.868 0.321 0.000 0.943 79 T HN 0.584 nan 8.240 nan 0.000 0.444 80 S N 2.227 118.099 115.700 0.287 0.000 2.704 80 S HA 0.766 5.236 4.470 -0.000 0.000 0.296 80 S C -1.669 173.032 174.600 0.169 0.000 1.138 80 S CA -0.877 57.486 58.200 0.272 0.000 0.875 80 S CB 1.104 64.543 63.200 0.397 0.000 1.151 80 S HN 0.617 nan 8.310 nan 0.000 0.500 81 K N 1.265 121.679 120.400 0.024 0.000 2.464 81 K HA 0.452 4.772 4.320 -0.000 0.000 0.253 81 K C -1.670 174.895 176.600 -0.059 0.000 0.933 81 K CA -0.840 55.306 56.287 -0.235 0.000 0.801 81 K CB 1.914 34.193 32.500 -0.368 0.000 1.271 81 K HN 0.422 nan 8.250 nan 0.000 0.430 82 L N 3.407 124.446 121.223 -0.306 0.000 2.361 82 L HA 0.220 4.560 4.340 -0.000 0.000 0.278 82 L C -0.213 176.940 176.870 0.472 0.000 1.113 82 L CA 0.025 54.956 54.840 0.151 0.000 0.849 82 L CB 0.150 42.184 42.059 -0.042 0.000 1.155 82 L HN 0.658 nan 8.230 nan 0.000 0.452 83 W N 5.249 126.805 121.300 0.427 0.000 2.049 83 W HA -0.001 4.659 4.660 -0.000 0.000 0.356 83 W C 0.755 177.338 176.519 0.107 0.000 1.323 83 W CA -0.734 56.748 57.345 0.228 0.000 1.336 83 W CB 0.771 30.293 29.460 0.102 0.000 1.176 83 W HN 0.684 nan 8.180 nan 0.000 0.623 84 N N 2.102 119.999 118.700 -1.337 0.000 2.364 84 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 84 N C 0.730 175.856 175.510 -0.640 0.000 1.022 84 N CA 1.385 53.734 53.050 -1.168 0.000 0.883 84 N CB -0.351 36.983 38.487 -1.922 0.000 0.965 84 N HN 0.423 nan 8.380 nan 0.000 0.438 85 N N -0.260 118.150 118.700 -0.484 0.000 2.467 85 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 85 N C -0.150 175.348 175.510 -0.021 0.000 1.106 85 N CA 0.417 53.327 53.050 -0.233 0.000 0.892 85 N CB 0.000 38.305 38.487 -0.304 0.000 0.969 85 N HN 0.338 nan 8.380 nan 0.000 0.454 86 Y N -0.956 119.573 120.300 0.381 0.000 2.756 86 Y HA 0.301 4.851 4.550 -0.000 0.000 0.300 86 Y C 1.055 177.221 175.900 0.444 0.000 1.113 86 Y CA -0.837 57.548 58.100 0.475 0.000 1.291 86 Y CB -0.975 37.770 38.460 0.474 0.000 1.175 86 Y HN 0.282 nan 8.280 nan 0.000 0.534 87 H N -0.992 118.242 119.070 0.274 0.000 2.403 87 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 87 H C 0.398 175.839 175.328 0.189 0.000 1.059 87 H CA 0.333 56.505 56.048 0.207 0.000 1.363 87 H CB 0.417 30.262 29.762 0.138 0.000 1.410 87 H HN 0.181 nan 8.280 nan 0.000 0.528 88 D N 1.284 121.867 120.400 0.305 0.000 2.520 88 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 88 D C -1.668 174.718 176.300 0.143 0.000 1.160 88 D CA -1.397 52.712 54.000 0.182 0.000 0.877 88 D CB 1.065 41.943 40.800 0.131 0.000 1.150 88 D HN 0.114 nan 8.370 nan 0.000 0.494 89 P HA -0.197 nan 4.420 nan 0.000 0.218 89 P C 0.748 178.075 177.300 0.046 0.000 1.146 89 P CA 1.613 64.761 63.100 0.079 0.000 0.820 89 P CB -0.013 31.724 31.700 0.061 0.000 0.778 90 K N -0.978 119.428 120.400 0.011 0.000 2.546 90 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 90 K C 0.585 177.129 176.600 -0.094 0.000 1.028 90 K CA 0.765 57.026 56.287 -0.043 0.000 1.150 90 K CB -0.611 31.845 32.500 -0.072 0.000 0.876 90 K HN 0.190 nan 8.250 nan 0.000 0.508 91 N N -0.790 117.904 118.700 -0.011 0.000 2.104 91 N HA 0.012 4.752 4.740 -0.000 0.000 0.227 91 N C 0.956 176.577 175.510 0.185 0.000 1.321 91 N CA -0.112 52.965 53.050 0.045 0.000 0.877 91 N CB 0.776 39.333 38.487 0.116 0.000 1.117 91 N HN -0.126 nan 8.380 nan 0.000 0.486 92 V N 1.976 122.001 119.914 0.184 0.000 2.255 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 92 V C 2.324 178.504 176.094 0.143 0.000 1.051 92 V CA 2.052 64.482 62.300 0.217 0.000 1.018 92 V CB -0.447 31.481 31.823 0.174 0.000 0.641 92 V HN 0.368 nan 8.190 nan 0.000 0.445 93 E N -0.046 120.194 120.200 0.068 0.000 2.058 93 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 93 E C 2.186 178.780 176.600 -0.010 0.000 0.997 93 E CA 2.067 58.474 56.400 0.012 0.000 0.801 93 E CB -0.193 29.505 29.700 -0.004 0.000 0.746 93 E HN 0.708 nan 8.360 nan 0.000 0.450 94 T N 0.825 115.379 114.554 0.002 0.000 2.622 94 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 94 T C 1.968 176.622 174.700 -0.076 0.000 1.047 94 T CA 1.672 63.759 62.100 -0.022 0.000 1.159 94 T CB -0.654 68.232 68.868 0.030 0.000 0.863 94 T HN 0.380 nan 8.240 nan 0.000 0.422 95 A N 1.388 124.143 122.820 -0.109 0.000 1.927 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 95 A C 2.272 179.846 177.584 -0.016 0.000 1.185 95 A CA 1.767 53.687 52.037 -0.196 0.000 0.639 95 A CB -0.950 17.926 19.000 -0.208 0.000 0.820 95 A HN 0.417 nan 8.150 nan 0.000 0.451 96 L N -0.049 121.164 121.223 -0.017 0.000 2.275 96 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 96 L C 1.627 178.387 176.870 -0.183 0.000 1.119 96 L CA 1.910 56.621 54.840 -0.216 0.000 0.790 96 L CB -0.696 41.148 42.059 -0.358 0.000 0.919 96 L HN 0.316 nan 8.230 nan 0.000 0.443 97 N N -0.091 118.538 118.700 -0.118 0.000 2.207 97 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 97 N C 1.771 177.222 175.510 -0.098 0.000 1.020 97 N CA 1.031 54.020 53.050 -0.102 0.000 0.858 97 N CB -0.205 38.234 38.487 -0.080 0.000 0.991 97 N HN 0.214 nan 8.380 nan 0.000 0.427 98 K N 0.965 121.296 120.400 -0.115 0.000 2.103 98 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 98 K C 1.728 178.294 176.600 -0.056 0.000 1.048 98 K CA 1.518 57.719 56.287 -0.143 0.000 0.930 98 K CB -0.731 31.593 32.500 -0.293 0.000 0.716 98 K HN 0.038 nan 8.250 nan 0.000 0.444 99 T N 0.777 115.324 114.554 -0.011 0.000 2.857 99 T HA 0.019 4.368 4.350 -0.000 0.000 0.266 99 T C 1.605 176.289 174.700 -0.028 0.000 1.048 99 T CA 1.230 63.352 62.100 0.037 0.000 1.139 99 T CB -0.082 68.828 68.868 0.069 0.000 0.874 99 T HN 0.123 nan 8.240 nan 0.000 0.455 100 L N 0.506 121.679 121.223 -0.083 0.000 2.109 100 L HA 0.050 4.389 4.340 -0.000 0.000 0.207 100 L C 2.962 179.793 176.870 -0.066 0.000 1.086 100 L CA 0.869 55.653 54.840 -0.093 0.000 0.760 100 L CB -0.579 41.413 42.059 -0.111 0.000 0.910 100 L HN 0.213 nan 8.230 nan 0.000 0.437 101 A N 0.294 123.080 122.820 -0.057 0.000 1.845 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 101 A C 1.911 179.478 177.584 -0.029 0.000 1.195 101 A CA 1.963 53.972 52.037 -0.046 0.000 0.616 101 A CB -0.642 18.326 19.000 -0.053 0.000 0.832 101 A HN 0.311 nan 8.150 nan 0.000 0.443 102 D N 0.178 120.572 120.400 -0.011 0.000 2.106 102 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 102 D C 1.701 178.008 176.300 0.011 0.000 0.997 102 D CA 1.308 55.319 54.000 0.020 0.000 0.834 102 D CB -0.476 40.367 40.800 0.072 0.000 0.956 102 D HN 0.420 nan 8.370 nan 0.000 0.448 103 L N -0.075 121.149 121.223 0.002 0.000 2.622 103 L HA -0.005 4.335 4.340 -0.000 0.000 0.233 103 L C 0.378 177.221 176.870 -0.045 0.000 1.156 103 L CA 0.296 55.127 54.840 -0.016 0.000 0.866 103 L CB -0.395 41.649 42.059 -0.024 0.000 0.980 103 L HN 0.044 nan 8.230 nan 0.000 0.448 104 K N -0.458 119.916 120.400 -0.044 0.000 3.148 104 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 104 K C -0.667 175.889 176.600 -0.074 0.000 0.996 104 K CA 0.066 56.322 56.287 -0.051 0.000 0.737 104 K CB -1.731 30.745 32.500 -0.040 0.000 1.308 104 K HN 0.142 nan 8.250 nan 0.000 0.470 105 V N -0.671 119.184 119.914 -0.099 0.000 3.158 105 V HA 0.194 4.314 4.120 -0.000 0.000 0.311 105 V C 0.829 176.847 176.094 -0.126 0.000 1.181 105 V CA -0.797 61.413 62.300 -0.149 0.000 1.054 105 V CB 2.054 33.725 31.823 -0.253 0.000 1.085 105 V HN 0.105 nan 8.190 nan 0.000 0.446 106 D N -0.317 120.010 120.400 -0.122 0.000 2.216 106 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 106 D C -0.149 176.169 176.300 0.029 0.000 0.960 106 D CA 1.491 55.485 54.000 -0.009 0.000 0.861 106 D CB 0.444 41.306 40.800 0.103 0.000 0.985 106 D HN 0.627 nan 8.370 nan 0.000 0.493 107 Y N -0.737 119.504 120.300 -0.099 0.000 2.588 107 Y HA 0.530 5.080 4.550 -0.000 0.000 0.343 107 Y C -0.692 175.128 175.900 -0.134 0.000 1.065 107 Y CA -1.700 56.324 58.100 -0.127 0.000 1.038 107 Y CB 1.046 39.428 38.460 -0.129 0.000 1.297 107 Y HN -0.243 nan 8.280 nan 0.000 0.467 108 V N -0.820 119.073 119.914 -0.036 0.000 2.612 108 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 108 V C -0.445 175.667 176.094 0.030 0.000 1.046 108 V CA -0.488 61.763 62.300 -0.081 0.000 0.946 108 V CB 1.757 33.557 31.823 -0.037 0.000 1.003 108 V HN 0.937 nan 8.190 nan 0.000 0.459 109 D N 1.737 122.046 120.400 -0.151 0.000 2.234 109 D HA 0.188 4.828 4.640 -0.000 0.000 0.205 109 D C 0.039 176.191 176.300 -0.247 0.000 0.962 109 D CA 1.103 54.834 54.000 -0.447 0.000 0.855 109 D CB 0.219 40.148 40.800 -1.451 0.000 0.951 109 D HN 0.444 nan 8.370 nan 0.000 0.500 110 L N -0.244 121.011 121.223 0.052 0.000 2.505 110 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 110 L C -2.107 174.960 176.870 0.328 0.000 0.954 110 L CA -0.905 54.101 54.840 0.276 0.000 0.852 110 L CB 1.718 44.084 42.059 0.512 0.000 1.282 110 L HN -0.223 nan 8.230 nan 0.000 0.403 111 F N 5.627 125.626 119.950 0.083 0.000 2.493 111 F HA 0.742 5.269 4.527 -0.000 0.000 0.329 111 F C -1.433 174.407 175.800 0.067 0.000 1.126 111 F CA -0.918 57.119 58.000 0.061 0.000 0.937 111 F CB 1.436 40.452 39.000 0.027 0.000 1.146 111 F HN 0.339 nan 8.300 nan 0.000 0.442 112 L N 6.460 127.520 121.223 -0.273 0.000 2.346 112 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 112 L C -0.361 176.333 176.870 -0.293 0.000 1.007 112 L CA -1.047 53.672 54.840 -0.202 0.000 0.818 112 L CB 2.296 44.286 42.059 -0.113 0.000 1.284 112 L HN 0.445 nan 8.230 nan 0.000 0.424 113 I N 1.801 122.301 120.570 -0.116 0.000 2.517 113 I HA -0.043 4.126 4.170 -0.000 0.000 0.285 113 I C 1.287 177.463 176.117 0.098 0.000 1.106 113 I CA 0.257 61.555 61.300 -0.004 0.000 1.402 113 I CB 0.709 38.770 38.000 0.101 0.000 1.399 113 I HN 0.717 nan 8.210 nan 0.000 0.535 114 H N 5.924 125.032 119.070 0.064 0.000 2.357 114 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 114 H C -0.317 174.940 175.328 -0.118 0.000 1.082 114 H CA 1.190 57.260 56.048 0.037 0.000 1.342 114 H CB 0.421 30.345 29.762 0.269 0.000 1.389 114 H HN 0.418 nan 8.280 nan 0.000 0.511 115 F N -1.044 119.094 119.950 0.314 0.000 2.619 115 F HA 0.282 4.809 4.527 -0.000 0.000 0.308 115 F C -2.184 173.716 175.800 0.168 0.000 1.097 115 F CA -2.534 55.574 58.000 0.179 0.000 0.953 115 F CB 2.091 41.069 39.000 -0.036 0.000 1.287 115 F HN -0.094 nan 8.300 nan 0.000 0.446 116 P HA 0.271 nan 4.420 nan 0.000 0.218 116 P C -0.707 176.546 177.300 -0.080 0.000 1.793 116 P CA 0.637 63.704 63.100 -0.056 0.000 0.941 116 P CB -0.112 31.169 31.700 -0.699 0.000 1.919 117 I N 0.324 120.856 120.570 -0.063 0.000 2.533 117 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 117 I C -0.254 175.516 176.117 -0.578 0.000 1.056 117 I CA -1.190 59.937 61.300 -0.289 0.000 1.057 117 I CB 2.653 40.420 38.000 -0.388 0.000 1.240 117 I HN -0.044 nan 8.210 nan 0.000 0.423 118 A N 6.511 129.139 122.820 -0.320 0.000 2.399 118 A HA 0.674 4.994 4.320 -0.000 0.000 0.327 118 A C -0.779 176.850 177.584 0.075 0.000 1.367 118 A CA -0.326 51.516 52.037 -0.324 0.000 0.842 118 A CB -0.018 18.956 19.000 -0.044 0.000 1.142 118 A HN 0.430 nan 8.150 nan 0.000 0.495 119 F N 1.087 120.934 119.950 -0.172 0.000 2.410 119 F HA 0.309 4.836 4.527 -0.000 0.000 0.334 119 F C 1.089 176.823 175.800 -0.109 0.000 1.134 119 F CA -0.822 57.080 58.000 -0.164 0.000 1.227 119 F CB 0.882 39.745 39.000 -0.228 0.000 1.194 119 F HN 0.554 nan 8.300 nan 0.000 0.571 120 K N 2.163 122.593 120.400 0.050 0.000 2.401 120 K HA 0.059 4.379 4.320 -0.000 0.000 0.278 120 K C -0.295 176.363 176.600 0.097 0.000 1.018 120 K CA -0.298 56.021 56.287 0.053 0.000 0.981 120 K CB 0.226 32.697 32.500 -0.049 0.000 0.933 120 K HN 0.430 nan 8.250 nan 0.000 0.477 121 F N 4.312 124.295 119.950 0.055 0.000 2.595 121 F HA 0.102 4.629 4.527 -0.000 0.000 0.359 121 F C -0.617 175.239 175.800 0.093 0.000 1.147 121 F CA 0.341 58.412 58.000 0.118 0.000 1.341 121 F CB 0.579 39.678 39.000 0.165 0.000 1.104 121 F HN 0.136 nan 8.300 nan 0.000 0.603 122 V N 6.717 126.230 119.914 -0.669 0.000 2.623 122 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 122 V C -2.285 173.373 176.094 -0.727 0.000 1.054 122 V CA -1.914 60.145 62.300 -0.401 0.000 0.882 122 V CB 1.830 33.580 31.823 -0.122 0.000 1.002 122 V HN 0.642 nan 8.190 nan 0.000 0.424 123 P HA 0.110 nan 4.420 nan 0.000 0.262 123 P C 1.128 178.421 177.300 -0.012 0.000 1.182 123 P CA -0.017 63.042 63.100 -0.068 0.000 0.761 123 P CB 0.454 32.236 31.700 0.138 0.000 0.795 124 I N 2.476 123.063 120.570 0.029 0.000 2.315 124 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 124 I C 1.470 177.579 176.117 -0.012 0.000 1.125 124 I CA 1.892 63.182 61.300 -0.017 0.000 1.392 124 I CB -1.176 36.716 38.000 -0.179 0.000 1.065 124 I HN 0.437 nan 8.210 nan 0.000 0.424 125 E N 0.013 120.224 120.200 0.019 0.000 2.435 125 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 125 E C 2.019 178.648 176.600 0.047 0.000 1.029 125 E CA 0.281 56.696 56.400 0.024 0.000 0.865 125 E CB -0.083 29.634 29.700 0.029 0.000 0.833 125 E HN 0.498 nan 8.360 nan 0.000 0.510 126 E N 0.598 120.837 120.200 0.065 0.000 2.216 126 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 126 E C 0.121 176.759 176.600 0.062 0.000 0.973 126 E CA 0.493 56.932 56.400 0.065 0.000 0.851 126 E CB 0.472 30.222 29.700 0.083 0.000 0.804 126 E HN -0.084 nan 8.360 nan 0.000 0.477 127 K N -0.589 119.873 120.400 0.103 0.000 2.583 127 K HA 0.179 4.498 4.320 -0.000 0.000 0.260 127 K C -2.384 174.350 176.600 0.225 0.000 0.931 127 K CA -0.660 55.687 56.287 0.100 0.000 0.849 127 K CB 1.317 33.844 32.500 0.045 0.000 1.347 127 K HN 0.023 nan 8.250 nan 0.000 0.425 128 Y N 4.132 124.443 120.300 0.017 0.000 2.357 128 Y HA 0.333 4.883 4.550 -0.000 0.000 0.319 128 Y C -2.580 173.325 175.900 0.008 0.000 1.225 128 Y CA -1.167 56.958 58.100 0.042 0.000 1.095 128 Y CB 1.364 39.861 38.460 0.063 0.000 1.302 128 Y HN 0.534 nan 8.280 nan 0.000 0.429 129 P HA 0.327 nan 4.420 nan 0.000 0.274 129 P C -2.496 174.645 177.300 -0.265 0.000 1.231 129 P CA -1.253 61.438 63.100 -0.681 0.000 0.790 129 P CB 1.483 32.756 31.700 -0.711 0.000 0.951 130 P HA -0.073 nan 4.420 nan 0.000 0.225 130 P C 1.047 178.333 177.300 -0.023 0.000 1.156 130 P CA 1.292 64.413 63.100 0.036 0.000 0.787 130 P CB -0.113 31.691 31.700 0.172 0.000 0.802 131 G N 1.076 109.725 108.800 -0.250 0.000 2.583 131 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 131 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 131 G C 0.278 175.297 174.900 0.199 0.000 1.203 131 G CA 0.353 45.261 45.100 -0.319 0.000 0.987 131 G HN 0.156 nan 8.290 nan 0.000 0.554 132 F N 0.831 120.771 119.950 -0.017 0.000 2.731 132 F HA 0.363 4.890 4.527 -0.000 0.000 0.304 132 F C 0.971 176.440 175.800 -0.552 0.000 1.133 132 F CA -0.647 57.185 58.000 -0.279 0.000 1.380 132 F CB -0.715 38.067 39.000 -0.363 0.000 1.079 132 F HN 0.361 nan 8.300 nan 0.000 0.550 133 Y N -0.047 120.116 120.300 -0.229 0.000 2.436 133 Y HA 0.182 4.732 4.550 -0.000 0.000 0.336 133 Y C 0.509 176.211 175.900 -0.330 0.000 1.049 133 Y CA -0.923 57.005 58.100 -0.287 0.000 1.294 133 Y CB 0.573 38.931 38.460 -0.171 0.000 1.179 133 Y HN 0.062 nan 8.280 nan 0.000 0.520 134 C N 4.663 123.374 119.300 -0.982 0.000 2.742 134 C HA 0.381 4.841 4.460 -0.000 0.000 0.283 134 C C 1.395 175.890 174.990 -0.824 0.000 1.451 134 C CA -0.004 58.530 59.018 -0.807 0.000 1.785 134 C CB -0.679 26.610 27.740 -0.752 0.000 2.664 134 C HN 1.226 nan 8.230 nan 0.000 0.544 135 G N 2.006 109.925 108.800 -1.468 0.000 2.143 135 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.249 135 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.249 135 G C -0.288 174.352 174.900 -0.434 0.000 0.981 135 G CA 0.700 45.303 45.100 -0.830 0.000 0.665 135 G HN 0.576 nan 8.290 nan 0.000 0.528 136 D N -0.990 119.128 120.400 -0.471 0.000 2.823 136 D HA 0.559 5.198 4.640 -0.000 0.000 0.255 136 D C 1.221 177.490 176.300 -0.052 0.000 1.257 136 D CA 1.409 55.317 54.000 -0.152 0.000 0.803 136 D CB -0.113 40.592 40.800 -0.158 0.000 1.384 136 D HN 1.390 nan 8.370 nan 0.000 0.541 137 G N 2.686 111.583 108.800 0.161 0.000 2.611 137 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.301 137 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.301 137 G C 0.637 175.584 174.900 0.079 0.000 1.233 137 G CA 0.165 45.342 45.100 0.128 0.000 0.993 137 G HN 0.474 nan 8.290 nan 0.000 0.553 138 N N 2.546 121.230 118.700 -0.026 0.000 2.295 138 N HA 0.107 4.847 4.740 -0.000 0.000 0.221 138 N C -0.109 175.281 175.510 -0.201 0.000 1.129 138 N CA 0.081 53.070 53.050 -0.101 0.000 0.836 138 N CB -0.146 38.310 38.487 -0.052 0.000 1.040 138 N HN 0.403 nan 8.380 nan 0.000 0.494 139 N N 0.499 119.067 118.700 -0.219 0.000 2.456 139 N HA 0.231 4.971 4.740 -0.000 0.000 0.288 139 N C -0.353 174.908 175.510 -0.415 0.000 1.059 139 N CA -0.245 52.677 53.050 -0.213 0.000 0.946 139 N CB 0.820 39.232 38.487 -0.124 0.000 1.150 139 N HN -0.074 nan 8.380 nan 0.000 0.479 140 F N 0.552 120.302 119.950 -0.332 0.000 2.399 140 F HA 0.329 4.856 4.527 -0.000 0.000 0.342 140 F C 0.686 176.113 175.800 -0.621 0.000 1.106 140 F CA -0.327 57.317 58.000 -0.593 0.000 1.196 140 F CB 0.801 39.506 39.000 -0.492 0.000 1.163 140 F HN -0.014 nan 8.300 nan 0.000 0.547 141 V N 3.668 123.178 119.914 -0.674 0.000 2.668 141 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 141 V C -1.042 174.729 176.094 -0.539 0.000 1.071 141 V CA -1.137 60.891 62.300 -0.453 0.000 0.894 141 V CB 1.573 33.232 31.823 -0.274 0.000 1.008 141 V HN 0.531 nan 8.190 nan 0.000 0.425 142 Y N 1.359 121.696 120.300 0.062 0.000 2.567 142 Y HA 0.669 5.219 4.550 -0.000 0.000 0.333 142 Y C 0.458 176.395 175.900 0.061 0.000 1.106 142 Y CA -1.017 57.138 58.100 0.092 0.000 1.157 142 Y CB 1.438 39.944 38.460 0.076 0.000 1.277 142 Y HN 0.538 nan 8.280 nan 0.000 0.490 143 E N 0.641 120.981 120.200 0.233 0.000 2.199 143 E HA 0.195 4.545 4.350 -0.000 0.000 0.269 143 E C -1.417 175.263 176.600 0.133 0.000 0.899 143 E CA -0.866 55.627 56.400 0.155 0.000 0.772 143 E CB 1.357 31.145 29.700 0.147 0.000 1.155 143 E HN 0.497 nan 8.360 nan 0.000 0.408 144 D N 2.486 122.946 120.400 0.101 0.000 2.600 144 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 144 D C -0.756 175.594 176.300 0.083 0.000 1.119 144 D CA 0.319 54.365 54.000 0.076 0.000 1.051 144 D CB 0.196 41.030 40.800 0.057 0.000 1.106 144 D HN 0.012 nan 8.370 nan 0.000 0.491 145 V N 3.131 123.108 119.914 0.105 0.000 2.325 145 V HA 0.221 4.341 4.120 -0.000 0.000 0.280 145 V C -2.028 174.142 176.094 0.127 0.000 1.016 145 V CA -1.675 60.701 62.300 0.126 0.000 0.818 145 V CB 1.691 33.621 31.823 0.178 0.000 1.019 145 V HN 0.126 nan 8.190 nan 0.000 0.434 146 P HA 0.196 nan 4.420 nan 0.000 0.268 146 P C 1.266 178.634 177.300 0.113 0.000 1.205 146 P CA -0.312 62.836 63.100 0.079 0.000 0.771 146 P CB 0.671 32.407 31.700 0.060 0.000 0.858 147 I N 1.896 122.530 120.570 0.106 0.000 2.145 147 I HA -0.229 3.941 4.170 -0.000 0.000 0.244 147 I C 2.031 178.262 176.117 0.190 0.000 1.075 147 I CA 1.622 63.013 61.300 0.153 0.000 1.332 147 I CB -1.377 36.713 38.000 0.150 0.000 1.033 147 I HN 0.406 nan 8.210 nan 0.000 0.410 148 L N 0.912 122.227 121.223 0.153 0.000 2.127 148 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 148 L C 2.473 179.467 176.870 0.207 0.000 1.089 148 L CA 1.804 56.756 54.840 0.186 0.000 0.757 148 L CB -0.658 41.471 42.059 0.117 0.000 0.899 148 L HN 0.189 nan 8.230 nan 0.000 0.434 149 E N -0.691 119.601 120.200 0.152 0.000 2.017 149 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 149 E C 2.100 178.782 176.600 0.137 0.000 0.997 149 E CA 1.917 58.394 56.400 0.128 0.000 0.804 149 E CB -0.738 29.027 29.700 0.108 0.000 0.757 149 E HN 0.483 nan 8.360 nan 0.000 0.448 150 T N 1.446 116.083 114.554 0.139 0.000 2.699 150 T HA -0.198 4.151 4.350 -0.000 0.000 0.268 150 T C 1.417 176.194 174.700 0.128 0.000 1.036 150 T CA 1.358 63.519 62.100 0.103 0.000 1.147 150 T CB -0.399 68.466 68.868 -0.006 0.000 0.862 150 T HN 0.393 nan 8.240 nan 0.000 0.446 151 W N 2.158 123.469 121.300 0.018 0.000 2.358 151 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 151 W C 1.958 178.500 176.519 0.037 0.000 1.208 151 W CA 1.193 58.552 57.345 0.024 0.000 1.274 151 W CB -0.209 29.269 29.460 0.030 0.000 1.138 151 W HN 0.277 nan 8.180 nan 0.000 0.515 152 K N 0.161 120.637 120.400 0.127 0.000 2.097 152 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 152 K C 2.296 178.868 176.600 -0.047 0.000 1.049 152 K CA 1.582 57.890 56.287 0.036 0.000 0.933 152 K CB -0.533 32.023 32.500 0.094 0.000 0.717 152 K HN 0.073 nan 8.250 nan 0.000 0.442 153 A N 1.463 124.273 122.820 -0.017 0.000 1.908 153 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 153 A C 2.105 179.645 177.584 -0.073 0.000 1.181 153 A CA 1.319 53.345 52.037 -0.017 0.000 0.627 153 A CB -0.643 18.375 19.000 0.031 0.000 0.818 153 A HN 0.163 nan 8.150 nan 0.000 0.445 154 L N -0.804 120.324 121.223 -0.159 0.000 2.093 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 154 L C 2.523 179.214 176.870 -0.299 0.000 1.085 154 L CA 1.506 56.208 54.840 -0.230 0.000 0.755 154 L CB -0.682 41.123 42.059 -0.424 0.000 0.904 154 L HN 0.471 nan 8.230 nan 0.000 0.435 155 E N -0.023 119.947 120.200 -0.383 0.000 2.153 155 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 155 E C 2.153 178.674 176.600 -0.132 0.000 0.988 155 E CA 0.736 56.974 56.400 -0.270 0.000 0.811 155 E CB 0.065 29.644 29.700 -0.202 0.000 0.746 155 E HN 0.305 nan 8.360 nan 0.000 0.466 156 K N 0.811 121.151 120.400 -0.100 0.000 2.026 156 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 156 K C 2.237 178.800 176.600 -0.061 0.000 1.048 156 K CA 0.818 57.070 56.287 -0.059 0.000 0.929 156 K CB -0.460 32.017 32.500 -0.039 0.000 0.713 156 K HN 0.196 nan 8.250 nan 0.000 0.439 157 L N 0.981 122.163 121.223 -0.069 0.000 2.187 157 L HA -0.184 4.155 4.340 -0.000 0.000 0.213 157 L C 2.355 179.185 176.870 -0.067 0.000 1.100 157 L CA 0.658 55.458 54.840 -0.066 0.000 0.765 157 L CB -0.462 41.558 42.059 -0.066 0.000 0.904 157 L HN -0.085 nan 8.230 nan 0.000 0.437 158 V N -0.288 119.581 119.914 -0.076 0.000 2.379 158 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 158 V C 2.704 178.770 176.094 -0.047 0.000 1.044 158 V CA 1.619 63.884 62.300 -0.058 0.000 1.036 158 V CB -0.650 31.136 31.823 -0.062 0.000 0.664 158 V HN 0.464 nan 8.190 nan 0.000 0.453 159 A N 0.226 123.018 122.820 -0.046 0.000 1.933 159 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 159 A C 2.195 179.757 177.584 -0.037 0.000 1.175 159 A CA 1.727 53.742 52.037 -0.036 0.000 0.628 159 A CB -0.630 18.351 19.000 -0.031 0.000 0.814 159 A HN 0.587 nan 8.150 nan 0.000 0.444 160 A N -1.339 121.456 122.820 -0.040 0.000 2.258 160 A HA 0.390 4.710 4.320 -0.000 0.000 0.206 160 A C 1.817 179.376 177.584 -0.043 0.000 1.222 160 A CA 1.163 53.177 52.037 -0.038 0.000 0.822 160 A CB -1.349 17.628 19.000 -0.038 0.000 0.804 160 A HN 1.870 nan 8.150 nan 0.000 0.483 161 G N -0.424 108.346 108.800 -0.050 0.000 2.180 161 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 161 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 161 G C 0.862 175.732 174.900 -0.051 0.000 0.989 161 G CA 1.068 46.128 45.100 -0.066 0.000 0.692 161 G HN 0.586 nan 8.290 nan 0.000 0.526 162 K N -0.673 119.702 120.400 -0.041 0.000 2.444 162 K HA 0.461 4.781 4.320 -0.000 0.000 0.193 162 K C 0.598 177.179 176.600 -0.031 0.000 1.024 162 K CA 0.471 56.741 56.287 -0.029 0.000 1.077 162 K CB 0.321 32.776 32.500 -0.075 0.000 0.833 162 K HN 0.538 nan 8.250 nan 0.000 0.517 163 I N -0.217 120.335 120.570 -0.031 0.000 2.680 163 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 163 I C 0.279 176.387 176.117 -0.014 0.000 1.244 163 I CA -0.634 60.660 61.300 -0.011 0.000 1.042 163 I CB 2.321 40.310 38.000 -0.018 0.000 1.277 163 I HN -0.214 nan 8.210 nan 0.000 0.423 164 K N 1.805 122.193 120.400 -0.021 0.000 2.098 164 K HA 0.219 4.538 4.320 -0.000 0.000 0.203 164 K C 0.159 176.853 176.600 0.158 0.000 1.051 164 K CA 0.801 57.060 56.287 -0.047 0.000 0.957 164 K CB 0.339 32.609 32.500 -0.383 0.000 0.738 164 K HN 0.571 nan 8.250 nan 0.000 0.447 165 S N 0.271 116.053 115.700 0.137 0.000 2.546 165 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 165 S C -0.751 173.943 174.600 0.157 0.000 1.121 165 S CA -0.952 57.360 58.200 0.188 0.000 0.887 165 S CB 1.977 65.340 63.200 0.271 0.000 1.094 165 S HN 0.238 nan 8.310 nan 0.000 0.474 166 I N -0.894 119.758 120.570 0.137 0.000 2.892 166 I HA 1.059 5.229 4.170 -0.000 0.000 0.306 166 I C 0.141 176.429 176.117 0.285 0.000 1.078 166 I CA -0.937 60.429 61.300 0.109 0.000 1.032 166 I CB 2.005 39.871 38.000 -0.223 0.000 1.229 166 I HN 0.781 nan 8.210 nan 0.000 0.435 167 G N 1.957 110.939 108.800 0.304 0.000 2.554 167 G HA2 0.622 4.582 3.960 -0.000 0.000 0.306 167 G HA3 0.622 4.582 3.960 -0.000 0.000 0.306 167 G C -1.327 173.635 174.900 0.104 0.000 1.320 167 G CA -0.179 45.075 45.100 0.255 0.000 0.800 167 G HN 1.084 nan 8.290 nan 0.000 0.481 168 V N -2.765 117.046 119.914 -0.170 0.000 3.074 168 V HA 0.949 5.068 4.120 -0.000 0.000 0.314 168 V C -0.287 175.672 176.094 -0.225 0.000 1.117 168 V CA -0.624 61.426 62.300 -0.418 0.000 1.014 168 V CB 1.472 32.451 31.823 -1.406 0.000 1.057 168 V HN 1.359 nan 8.190 nan 0.000 0.438 169 S N 1.671 117.315 115.700 -0.094 0.000 2.536 169 S HA 0.559 5.029 4.470 -0.000 0.000 0.287 169 S C -0.085 174.653 174.600 0.230 0.000 1.101 169 S CA -0.194 58.041 58.200 0.058 0.000 0.950 169 S CB 0.844 64.029 63.200 -0.025 0.000 1.056 169 S HN 1.247 nan 8.310 nan 0.000 0.481 170 N N 1.289 120.165 118.700 0.293 0.000 2.754 170 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 170 N C -1.361 174.422 175.510 0.455 0.000 1.093 170 N CA 0.785 54.086 53.050 0.418 0.000 0.699 170 N CB -1.508 37.115 38.487 0.227 0.000 1.016 170 N HN 0.458 nan 8.380 nan 0.000 0.552 171 F N 1.651 121.682 119.950 0.136 0.000 2.404 171 F HA 0.411 4.938 4.527 -0.000 0.000 0.354 171 F C -1.380 174.492 175.800 0.120 0.000 1.122 171 F CA -2.146 55.896 58.000 0.071 0.000 1.080 171 F CB 0.917 39.933 39.000 0.026 0.000 1.131 171 F HN -0.074 nan 8.300 nan 0.000 0.471 172 P HA 0.166 nan 4.420 nan 0.000 0.277 172 P C 0.770 178.140 177.300 0.117 0.000 1.271 172 P CA -0.192 63.015 63.100 0.178 0.000 0.795 172 P CB 0.872 32.640 31.700 0.114 0.000 1.101 173 G N 0.514 109.357 108.800 0.072 0.000 2.469 173 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 173 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 173 G C 1.610 176.450 174.900 -0.100 0.000 1.150 173 G CA 1.172 46.267 45.100 -0.008 0.000 0.763 173 G HN 0.608 nan 8.290 nan 0.000 0.561 174 A N -0.017 122.743 122.820 -0.100 0.000 1.933 174 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 174 A C 2.356 179.895 177.584 -0.075 0.000 1.175 174 A CA 1.603 53.571 52.037 -0.116 0.000 0.628 174 A CB -0.341 18.597 19.000 -0.104 0.000 0.814 174 A HN 0.386 nan 8.150 nan 0.000 0.444 175 L N -1.011 120.179 121.223 -0.055 0.000 2.072 175 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 175 L C 2.235 179.171 176.870 0.110 0.000 1.079 175 L CA 1.557 56.367 54.840 -0.051 0.000 0.752 175 L CB -0.501 41.421 42.059 -0.228 0.000 0.906 175 L HN 0.370 nan 8.230 nan 0.000 0.436 176 L N -1.071 120.275 121.223 0.206 0.000 2.083 176 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 176 L C 2.277 179.233 176.870 0.144 0.000 1.083 176 L CA 1.687 56.667 54.840 0.233 0.000 0.752 176 L CB -0.820 41.404 42.059 0.275 0.000 0.899 176 L HN 0.333 nan 8.230 nan 0.000 0.433 177 L N -0.211 121.059 121.223 0.078 0.000 1.989 177 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 177 L C 2.212 179.092 176.870 0.018 0.000 1.071 177 L CA 2.340 57.200 54.840 0.034 0.000 0.749 177 L CB -1.086 40.881 42.059 -0.152 0.000 0.890 177 L HN 0.434 nan 8.230 nan 0.000 0.431 178 D N -1.117 119.277 120.400 -0.011 0.000 2.123 178 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 178 D C 2.139 178.426 176.300 -0.021 0.000 0.992 178 D CA 1.371 55.361 54.000 -0.017 0.000 0.833 178 D CB -0.159 40.624 40.800 -0.028 0.000 0.954 178 D HN 0.307 nan 8.370 nan 0.000 0.455 179 L N 0.143 121.349 121.223 -0.028 0.000 2.083 179 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 179 L C 2.031 178.801 176.870 -0.167 0.000 1.083 179 L CA 1.374 56.141 54.840 -0.122 0.000 0.752 179 L CB -0.489 41.455 42.059 -0.191 0.000 0.899 179 L HN 0.158 nan 8.230 nan 0.000 0.433 180 L N -0.860 120.304 121.223 -0.098 0.000 2.191 180 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 180 L C 2.671 179.524 176.870 -0.028 0.000 1.103 180 L CA 1.077 55.877 54.840 -0.066 0.000 0.769 180 L CB -0.464 41.603 42.059 0.014 0.000 0.908 180 L HN 0.268 nan 8.230 nan 0.000 0.438 181 R N -0.521 119.970 120.500 -0.016 0.000 2.115 181 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 181 R C 1.978 178.282 176.300 0.006 0.000 1.100 181 R CA 1.135 57.235 56.100 -0.000 0.000 0.980 181 R CB -0.272 30.028 30.300 0.000 0.000 0.875 181 R HN 0.372 nan 8.270 nan 0.000 0.445 182 G N -0.391 108.408 108.800 -0.002 0.000 3.192 182 G HA2 0.273 4.233 3.960 -0.000 0.000 0.239 182 G HA3 0.273 4.233 3.960 -0.000 0.000 0.239 182 G C -0.032 174.909 174.900 0.069 0.000 1.084 182 G CA -0.085 45.035 45.100 0.032 0.000 0.784 182 G HN 0.263 nan 8.290 nan 0.000 0.540 183 A N 0.183 123.022 122.820 0.031 0.000 2.366 183 A HA 0.586 4.906 4.320 -0.000 0.000 0.272 183 A C 1.295 178.982 177.584 0.171 0.000 1.135 183 A CA 0.173 52.291 52.037 0.135 0.000 0.804 183 A CB 0.713 19.678 19.000 -0.059 0.000 1.064 183 A HN 0.080 nan 8.150 nan 0.000 0.499 184 T N 2.409 117.105 114.554 0.236 0.000 2.901 184 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 184 T C 0.694 175.493 174.700 0.164 0.000 1.035 184 T CA 0.867 63.057 62.100 0.149 0.000 1.142 184 T CB -0.199 68.737 68.868 0.114 0.000 0.869 184 T HN 0.546 nan 8.240 nan 0.000 0.442 185 I N 2.688 123.408 120.570 0.251 0.000 2.312 185 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 185 I C -0.123 176.228 176.117 0.390 0.000 1.031 185 I CA -0.896 60.546 61.300 0.238 0.000 1.293 185 I CB 0.830 38.926 38.000 0.159 0.000 1.403 185 I HN -0.130 nan 8.210 nan 0.000 0.484 186 K N 8.051 128.582 120.400 0.218 0.000 2.350 186 K HA 0.238 4.558 4.320 -0.000 0.000 0.279 186 K C -2.221 174.496 176.600 0.196 0.000 1.027 186 K CA -1.880 54.489 56.287 0.137 0.000 0.969 186 K CB 0.133 32.654 32.500 0.036 0.000 0.954 186 K HN 0.307 nan 8.250 nan 0.000 0.474 187 P HA -0.068 nan 4.420 nan 0.000 0.258 187 P C 0.042 177.383 177.300 0.069 0.000 1.187 187 P CA 0.264 63.407 63.100 0.071 0.000 0.767 187 P CB 0.481 31.972 31.700 -0.349 0.000 0.770 188 A N 4.263 127.172 122.820 0.149 0.000 2.014 188 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 188 A C 0.931 178.543 177.584 0.046 0.000 1.163 188 A CA 1.138 53.230 52.037 0.092 0.000 0.652 188 A CB 0.095 19.178 19.000 0.138 0.000 0.808 188 A HN 0.448 nan 8.150 nan 0.000 0.449 189 V N -0.456 119.486 119.914 0.046 0.000 2.841 189 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 189 V C -1.429 174.644 176.094 -0.035 0.000 1.090 189 V CA -0.668 61.637 62.300 0.008 0.000 0.930 189 V CB 1.940 33.790 31.823 0.045 0.000 1.014 189 V HN 0.354 nan 8.190 nan 0.000 0.425 190 L N 3.894 125.089 121.223 -0.047 0.000 2.342 190 L HA 0.596 4.936 4.340 -0.000 0.000 0.276 190 L C -0.441 176.427 176.870 -0.003 0.000 0.997 190 L CA 0.144 54.956 54.840 -0.047 0.000 0.838 190 L CB 1.484 43.520 42.059 -0.039 0.000 1.224 190 L HN 0.803 nan 8.230 nan 0.000 0.416 191 Q N 4.519 124.341 119.800 0.036 0.000 2.340 191 Q HA 0.713 5.053 4.340 -0.000 0.000 0.259 191 Q C -1.276 174.845 176.000 0.202 0.000 0.964 191 Q CA -0.618 55.251 55.803 0.111 0.000 0.900 191 Q CB 1.378 30.189 28.738 0.121 0.000 1.228 191 Q HN 0.699 nan 8.270 nan 0.000 0.449 192 V N 0.233 120.220 119.914 0.121 0.000 3.078 192 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 192 V C -0.580 175.187 176.094 -0.544 0.000 1.138 192 V CA -1.245 61.057 62.300 0.003 0.000 1.007 192 V CB 1.750 33.586 31.823 0.021 0.000 1.045 192 V HN 0.855 nan 8.190 nan 0.000 0.432 193 E N 1.272 120.948 120.200 -0.874 0.000 2.415 193 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 193 E C -1.144 175.256 176.600 -0.332 0.000 0.995 193 E CA 0.246 56.083 56.400 -0.939 0.000 0.915 193 E CB 0.234 29.777 29.700 -0.263 0.000 0.951 193 E HN 0.936 nan 8.360 nan 0.000 0.449 194 H N 3.640 122.534 119.070 -0.293 0.000 3.149 194 H HA 0.323 4.879 4.556 -0.000 0.000 0.334 194 H C -1.546 173.818 175.328 0.059 0.000 1.000 194 H CA -0.455 55.492 56.048 -0.168 0.000 1.415 194 H CB 0.623 30.323 29.762 -0.104 0.000 1.819 194 H HN 0.698 nan 8.280 nan 0.000 0.486 195 H N 1.412 120.345 119.070 -0.229 0.000 2.950 195 H HA 0.281 4.837 4.556 -0.000 0.000 0.307 195 H C -2.741 172.369 175.328 -0.363 0.000 1.403 195 H CA -2.234 53.732 56.048 -0.137 0.000 1.145 195 H CB 0.339 30.061 29.762 -0.066 0.000 1.844 195 H HN 0.256 nan 8.280 nan 0.000 0.515 196 P HA -0.155 nan 4.420 nan 0.000 0.220 196 P C 0.301 177.456 177.300 -0.242 0.000 1.144 196 P CA 1.468 64.158 63.100 -0.684 0.000 0.800 196 P CB -0.047 31.103 31.700 -0.917 0.000 0.772 197 Y N -2.127 118.249 120.300 0.127 0.000 2.523 197 Y HA 0.265 4.815 4.550 -0.000 0.000 0.279 197 Y C 1.129 176.999 175.900 -0.050 0.000 1.139 197 Y CA -0.201 57.950 58.100 0.086 0.000 1.296 197 Y CB -0.151 38.420 38.460 0.185 0.000 1.045 197 Y HN -0.134 nan 8.280 nan 0.000 0.538 198 L N 0.309 121.436 121.223 -0.160 0.000 2.480 198 L HA 0.337 4.677 4.340 -0.000 0.000 0.253 198 L C 0.348 177.035 176.870 -0.304 0.000 1.324 198 L CA 0.129 54.789 54.840 -0.301 0.000 0.916 198 L CB 0.746 42.513 42.059 -0.487 0.000 1.160 198 L HN -0.004 nan 8.230 nan 0.000 0.503 199 Q N 0.683 120.423 119.800 -0.100 0.000 2.250 199 Q HA 0.085 4.425 4.340 -0.000 0.000 0.200 199 Q C -0.066 175.999 176.000 0.109 0.000 0.941 199 Q CA 0.382 56.205 55.803 0.033 0.000 0.872 199 Q CB 0.146 28.996 28.738 0.188 0.000 0.965 199 Q HN 0.651 nan 8.270 nan 0.000 0.480 200 Q N 0.527 120.350 119.800 0.038 0.000 2.406 200 Q HA -0.188 4.152 4.340 -0.000 0.000 0.339 200 Q C -1.795 174.243 176.000 0.063 0.000 1.337 200 Q CA 0.200 56.025 55.803 0.037 0.000 0.985 200 Q CB -0.915 27.835 28.738 0.020 0.000 1.216 200 Q HN 0.415 nan 8.270 nan 0.000 0.415 201 P HA -0.224 nan 4.420 nan 0.000 0.217 201 P C 0.655 177.969 177.300 0.024 0.000 1.148 201 P CA 1.366 64.493 63.100 0.045 0.000 0.828 201 P CB 0.158 31.887 31.700 0.048 0.000 0.783 202 K N -0.960 119.458 120.400 0.031 0.000 2.167 202 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 202 K C 2.182 178.827 176.600 0.076 0.000 1.052 202 K CA 0.531 56.841 56.287 0.039 0.000 0.956 202 K CB -0.543 31.971 32.500 0.023 0.000 0.735 202 K HN 0.062 nan 8.250 nan 0.000 0.451 203 L N 1.329 122.593 121.223 0.069 0.000 2.027 203 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 203 L C 1.830 178.756 176.870 0.093 0.000 1.074 203 L CA 1.499 56.405 54.840 0.110 0.000 0.745 203 L CB -0.286 41.822 42.059 0.082 0.000 0.898 203 L HN 0.042 nan 8.230 nan 0.000 0.433 204 I N 0.157 120.735 120.570 0.014 0.000 2.127 204 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 204 I C 2.578 178.656 176.117 -0.065 0.000 1.075 204 I CA 1.710 62.969 61.300 -0.069 0.000 1.334 204 I CB -1.334 36.587 38.000 -0.131 0.000 1.040 204 I HN 0.528 nan 8.210 nan 0.000 0.405 205 E N 0.530 120.713 120.200 -0.027 0.000 2.058 205 E HA -0.290 4.059 4.350 -0.000 0.000 0.194 205 E C 2.375 178.970 176.600 -0.009 0.000 0.997 205 E CA 1.450 57.833 56.400 -0.029 0.000 0.801 205 E CB -0.303 29.396 29.700 -0.001 0.000 0.746 205 E HN 0.304 nan 8.360 nan 0.000 0.450 206 F N 1.362 121.281 119.950 -0.051 0.000 2.069 206 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 206 F C 2.099 177.870 175.800 -0.049 0.000 1.113 206 F CA 1.953 59.927 58.000 -0.044 0.000 1.214 206 F CB -0.907 38.074 39.000 -0.032 0.000 0.978 206 F HN 0.098 nan 8.300 nan 0.000 0.474 207 A N 0.143 122.748 122.820 -0.359 0.000 1.883 207 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 207 A C 2.170 179.535 177.584 -0.366 0.000 1.186 207 A CA 1.986 53.761 52.037 -0.437 0.000 0.624 207 A CB -1.007 17.902 19.000 -0.153 0.000 0.822 207 A HN 0.662 nan 8.150 nan 0.000 0.444 208 Q N -0.797 118.856 119.800 -0.246 0.000 2.084 208 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 208 Q C 2.187 178.061 176.000 -0.209 0.000 0.978 208 Q CA 1.634 57.316 55.803 -0.200 0.000 0.844 208 Q CB -0.218 28.422 28.738 -0.163 0.000 0.898 208 Q HN 0.736 nan 8.270 nan 0.000 0.426 209 K N 0.515 120.780 120.400 -0.225 0.000 2.283 209 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 209 K C 1.541 177.998 176.600 -0.239 0.000 1.048 209 K CA 0.973 57.148 56.287 -0.187 0.000 0.948 209 K CB 0.020 32.443 32.500 -0.128 0.000 0.742 209 K HN 0.133 nan 8.250 nan 0.000 0.458 210 A N 0.150 122.729 122.820 -0.401 0.000 2.251 210 A HA 0.213 4.533 4.320 -0.000 0.000 0.209 210 A C 1.283 178.721 177.584 -0.244 0.000 1.187 210 A CA 0.722 52.526 52.037 -0.388 0.000 0.823 210 A CB -0.295 18.288 19.000 -0.696 0.000 0.846 210 A HN 0.527 nan 8.150 nan 0.000 0.486 211 G N -1.495 107.181 108.800 -0.206 0.000 2.159 211 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 211 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 211 G C 0.192 175.016 174.900 -0.128 0.000 0.977 211 G CA 0.185 45.202 45.100 -0.139 0.000 0.652 211 G HN 0.778 nan 8.290 nan 0.000 0.531 212 V N 1.364 121.177 119.914 -0.168 0.000 2.583 212 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 212 V C 0.966 176.990 176.094 -0.117 0.000 1.051 212 V CA 0.234 62.455 62.300 -0.131 0.000 1.010 212 V CB 1.545 33.273 31.823 -0.159 0.000 0.988 212 V HN 0.276 nan 8.190 nan 0.000 0.478 213 T N 6.027 120.534 114.554 -0.080 0.000 2.806 213 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 213 T C -0.057 174.592 174.700 -0.085 0.000 0.966 213 T CA -0.223 61.829 62.100 -0.081 0.000 1.060 213 T CB 0.510 69.346 68.868 -0.053 0.000 0.927 213 T HN 0.285 nan 8.240 nan 0.000 0.485 214 I N 3.358 123.860 120.570 -0.114 0.000 2.365 214 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 214 I C 0.668 176.721 176.117 -0.107 0.000 1.004 214 I CA -0.247 60.978 61.300 -0.125 0.000 1.311 214 I CB 1.101 38.980 38.000 -0.201 0.000 1.401 214 I HN 0.542 nan 8.210 nan 0.000 0.491 215 T N 5.796 120.312 114.554 -0.063 0.000 2.786 215 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 215 T C 0.093 174.796 174.700 0.004 0.000 0.992 215 T CA -0.439 61.645 62.100 -0.026 0.000 0.954 215 T CB 1.547 70.423 68.868 0.012 0.000 0.934 215 T HN 0.717 nan 8.240 nan 0.000 0.440 216 A N 3.529 126.348 122.820 -0.002 0.000 2.304 216 A HA 0.808 5.128 4.320 -0.000 0.000 0.301 216 A C -0.870 176.789 177.584 0.124 0.000 1.132 216 A CA -0.589 51.469 52.037 0.035 0.000 0.819 216 A CB 0.289 19.333 19.000 0.073 0.000 1.094 216 A HN 0.872 nan 8.150 nan 0.000 0.492 217 Y N -1.233 119.123 120.300 0.094 0.000 2.576 217 Y HA 0.612 5.162 4.550 -0.000 0.000 0.346 217 Y C 0.306 176.240 175.900 0.056 0.000 1.018 217 Y CA -1.144 56.982 58.100 0.043 0.000 1.050 217 Y CB 0.941 39.435 38.460 0.057 0.000 1.280 217 Y HN 0.888 nan 8.280 nan 0.000 0.474 218 S N 0.275 116.079 115.700 0.173 0.000 3.749 218 S HA -0.251 4.219 4.470 -0.000 0.000 0.348 218 S C 0.917 175.542 174.600 0.041 0.000 1.045 218 S CA 0.896 59.102 58.200 0.009 0.000 1.051 218 S CB -1.894 61.347 63.200 0.068 0.000 0.898 218 S HN 0.767 nan 8.310 nan 0.000 0.472 219 S N -0.408 115.216 115.700 -0.127 0.000 2.465 219 S HA -0.016 4.454 4.470 -0.000 0.000 0.241 219 S C 0.926 175.475 174.600 -0.084 0.000 1.000 219 S CA 1.003 59.126 58.200 -0.128 0.000 0.964 219 S CB -0.265 62.737 63.200 -0.331 0.000 0.763 219 S HN 0.769 nan 8.310 nan 0.000 0.512 220 F N 1.023 120.969 119.950 -0.007 0.000 2.639 220 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 220 F C 1.874 177.478 175.800 -0.328 0.000 1.109 220 F CA -0.375 57.529 58.000 -0.160 0.000 1.335 220 F CB -0.216 38.703 39.000 -0.135 0.000 1.014 220 F HN 0.302 nan 8.300 nan 0.000 0.537 221 G N 2.279 110.973 108.800 -0.175 0.000 2.660 221 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.321 221 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.321 221 G C -1.341 173.337 174.900 -0.371 0.000 1.246 221 G CA 0.301 45.139 45.100 -0.437 0.000 1.000 221 G HN 0.247 nan 8.290 nan 0.000 0.550 222 P HA -0.049 nan 4.420 nan 0.000 0.218 222 P C 0.876 177.933 177.300 -0.406 0.000 1.147 222 P CA 1.593 64.260 63.100 -0.721 0.000 0.827 222 P CB -0.050 31.452 31.700 -0.331 0.000 0.778 223 Q N -0.754 118.863 119.800 -0.305 0.000 2.323 223 Q HA 0.375 4.715 4.340 -0.000 0.000 0.257 223 Q C 0.707 176.660 176.000 -0.079 0.000 1.022 223 Q CA 0.388 56.081 55.803 -0.184 0.000 0.919 223 Q CB 0.059 28.650 28.738 -0.245 0.000 1.220 223 Q HN -0.059 nan 8.270 nan 0.000 0.427 224 S N 2.156 117.819 115.700 -0.062 0.000 2.581 224 S HA -0.164 4.306 4.470 -0.000 0.000 0.264 224 S C -0.060 174.553 174.600 0.021 0.000 1.362 224 S CA 0.303 58.467 58.200 -0.059 0.000 1.150 224 S CB -1.511 61.647 63.200 -0.070 0.000 1.424 224 S HN 0.748 nan 8.310 nan 0.000 0.682 225 F N 1.416 121.363 119.950 -0.005 0.000 2.750 225 F HA 0.332 4.859 4.527 -0.000 0.000 0.297 225 F C 0.947 176.785 175.800 0.063 0.000 1.138 225 F CA -0.219 57.859 58.000 0.129 0.000 1.346 225 F CB 1.068 40.164 39.000 0.161 0.000 0.965 225 F HN 0.135 nan 8.300 nan 0.000 0.514 226 V N 0.570 120.585 119.914 0.168 0.000 3.273 226 V HA -0.025 4.095 4.120 -0.000 0.000 0.379 226 V C 0.416 176.566 176.094 0.094 0.000 1.256 226 V CA 0.718 63.067 62.300 0.082 0.000 1.455 226 V CB -0.506 31.322 31.823 0.008 0.000 1.247 226 V HN 0.346 nan 8.190 nan 0.000 0.469 227 E N 0.177 120.497 120.200 0.201 0.000 2.357 227 E HA 0.330 4.680 4.350 -0.000 0.000 0.190 227 E C 0.717 177.458 176.600 0.235 0.000 1.022 227 E CA -0.123 56.400 56.400 0.205 0.000 1.068 227 E CB 0.137 30.045 29.700 0.347 0.000 1.465 227 E HN 0.413 nan 8.360 nan 0.000 0.503 228 M N 1.714 121.498 119.600 0.308 0.000 2.113 228 M HA 0.311 4.791 4.480 -0.000 0.000 0.352 228 M C -1.041 175.404 176.300 0.243 0.000 1.170 228 M CA -0.000 55.478 55.300 0.297 0.000 1.053 228 M CB 0.566 33.414 32.600 0.413 0.000 1.601 228 M HN 0.235 nan 8.290 nan 0.000 0.459 229 N N 3.757 122.584 118.700 0.211 0.000 2.708 229 N HA -0.197 4.543 4.740 -0.000 0.000 0.255 229 N C -0.122 175.490 175.510 0.170 0.000 1.046 229 N CA 1.034 54.194 53.050 0.182 0.000 0.715 229 N CB -0.371 38.235 38.487 0.198 0.000 0.895 229 N HN 0.949 nan 8.380 nan 0.000 0.545 230 Q N -1.249 118.635 119.800 0.140 0.000 2.364 230 Q HA -0.043 4.297 4.340 -0.000 0.000 0.207 230 Q C 2.042 178.096 176.000 0.089 0.000 0.970 230 Q CA 1.281 57.149 55.803 0.109 0.000 0.888 230 Q CB -0.071 28.715 28.738 0.081 0.000 0.951 230 Q HN 0.480 nan 8.270 nan 0.000 0.469 231 G N 2.165 111.023 108.800 0.098 0.000 2.440 231 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 231 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 231 G C 1.516 176.477 174.900 0.101 0.000 1.154 231 G CA 0.770 45.920 45.100 0.084 0.000 0.767 231 G HN 0.316 nan 8.290 nan 0.000 0.552 232 R N 0.519 121.107 120.500 0.147 0.000 2.073 232 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 232 R C 2.829 179.274 176.300 0.241 0.000 1.134 232 R CA 1.585 57.806 56.100 0.202 0.000 0.952 232 R CB -0.375 30.085 30.300 0.268 0.000 0.850 232 R HN 0.298 nan 8.270 nan 0.000 0.433 233 A N 0.938 123.855 122.820 0.162 0.000 1.897 233 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 233 A C 2.205 179.759 177.584 -0.050 0.000 1.181 233 A CA 0.951 52.934 52.037 -0.090 0.000 0.620 233 A CB -0.459 18.362 19.000 -0.298 0.000 0.821 233 A HN 0.337 nan 8.150 nan 0.000 0.443 234 L N -0.155 121.066 121.223 -0.002 0.000 2.131 234 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 234 L C 1.336 178.217 176.870 0.017 0.000 1.092 234 L CA 0.870 55.711 54.840 0.001 0.000 0.759 234 L CB -0.470 41.598 42.059 0.015 0.000 0.903 234 L HN 0.362 nan 8.230 nan 0.000 0.435 235 N N -0.619 118.105 118.700 0.040 0.000 2.370 235 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 235 N C -0.099 175.436 175.510 0.043 0.000 1.156 235 N CA 0.297 53.371 53.050 0.041 0.000 0.839 235 N CB 0.328 38.843 38.487 0.047 0.000 0.989 235 N HN 0.163 nan 8.380 nan 0.000 0.468 236 T N 2.151 116.737 114.554 0.053 0.000 2.771 236 T HA 0.342 4.692 4.350 -0.000 0.000 0.281 236 T C -2.505 172.228 174.700 0.055 0.000 0.982 236 T CA -1.338 60.796 62.100 0.055 0.000 0.978 236 T CB 2.028 70.989 68.868 0.155 0.000 0.930 236 T HN -0.082 nan 8.240 nan 0.000 0.447 237 P HA 0.085 nan 4.420 nan 0.000 0.261 237 P C 0.493 177.910 177.300 0.195 0.000 1.183 237 P CA -0.125 63.036 63.100 0.103 0.000 0.761 237 P CB 0.079 31.844 31.700 0.108 0.000 0.785 238 T N 0.891 115.517 114.554 0.120 0.000 2.856 238 T HA 0.101 4.451 4.350 -0.000 0.000 0.306 238 T C 1.289 176.053 174.700 0.106 0.000 1.062 238 T CA -0.337 61.799 62.100 0.060 0.000 1.083 238 T CB 0.239 69.082 68.868 -0.041 0.000 0.984 238 T HN 0.178 nan 8.240 nan 0.000 0.542 239 L N 0.929 122.104 121.223 -0.079 0.000 2.179 239 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 239 L C 2.528 179.456 176.870 0.096 0.000 1.096 239 L CA 1.031 55.803 54.840 -0.114 0.000 0.779 239 L CB -0.464 41.407 42.059 -0.312 0.000 0.922 239 L HN 0.755 nan 8.230 nan 0.000 0.443 240 F N -0.054 119.873 119.950 -0.037 0.000 2.269 240 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 240 F C 2.277 178.067 175.800 -0.016 0.000 1.082 240 F CA 0.387 58.352 58.000 -0.059 0.000 1.360 240 F CB -0.115 38.827 39.000 -0.097 0.000 1.041 240 F HN 0.113 nan 8.300 nan 0.000 0.512 241 A N -1.470 121.472 122.820 0.204 0.000 2.390 241 A HA 0.045 4.365 4.320 -0.000 0.000 0.232 241 A C 0.136 177.786 177.584 0.109 0.000 1.233 241 A CA -0.246 51.865 52.037 0.122 0.000 0.907 241 A CB -0.817 18.235 19.000 0.088 0.000 0.967 241 A HN 0.329 nan 8.150 nan 0.000 0.512 242 H N 0.863 119.968 119.070 0.058 0.000 2.964 242 H HA 0.076 4.632 4.556 -0.000 0.000 0.328 242 H C 0.647 175.990 175.328 0.025 0.000 1.030 242 H CA 0.258 56.335 56.048 0.048 0.000 1.445 242 H CB 0.624 30.407 29.762 0.036 0.000 1.449 242 H HN 0.246 nan 8.280 nan 0.000 0.581 243 D N 3.006 123.327 120.400 -0.132 0.000 2.133 243 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 243 D C 1.657 178.020 176.300 0.105 0.000 0.997 243 D CA 1.984 55.970 54.000 -0.023 0.000 0.840 243 D CB -0.143 40.601 40.800 -0.093 0.000 0.947 243 D HN 0.665 nan 8.370 nan 0.000 0.452 244 T N 1.489 116.226 114.554 0.304 0.000 2.684 244 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 244 T C 2.018 176.787 174.700 0.115 0.000 1.036 244 T CA 0.554 62.781 62.100 0.212 0.000 1.148 244 T CB 0.026 69.022 68.868 0.212 0.000 0.863 244 T HN 0.095 nan 8.240 nan 0.000 0.436 245 I N 1.285 121.930 120.570 0.125 0.000 2.286 245 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 245 I C 2.259 178.411 176.117 0.057 0.000 1.104 245 I CA 1.273 62.603 61.300 0.050 0.000 1.397 245 I CB -0.976 37.042 38.000 0.031 0.000 1.072 245 I HN 0.300 nan 8.210 nan 0.000 0.417 246 K N 1.203 121.642 120.400 0.065 0.000 2.002 246 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 246 K C 2.267 178.871 176.600 0.007 0.000 1.048 246 K CA 1.659 57.963 56.287 0.028 0.000 0.930 246 K CB -0.314 32.200 32.500 0.023 0.000 0.714 246 K HN 0.256 nan 8.250 nan 0.000 0.438 247 A N 1.795 124.621 122.820 0.010 0.000 1.892 247 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 247 A C 2.179 179.743 177.584 -0.033 0.000 1.188 247 A CA 1.635 53.664 52.037 -0.014 0.000 0.631 247 A CB -0.765 18.233 19.000 -0.004 0.000 0.822 247 A HN 0.224 nan 8.150 nan 0.000 0.447 248 I N -0.619 119.957 120.570 0.010 0.000 2.252 248 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 248 I C 2.976 179.139 176.117 0.077 0.000 1.102 248 I CA 0.995 62.326 61.300 0.052 0.000 1.385 248 I CB -0.399 37.684 38.000 0.139 0.000 1.064 248 I HN 0.373 nan 8.210 nan 0.000 0.414 249 A N 0.819 123.669 122.820 0.050 0.000 1.902 249 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 249 A C 2.545 180.102 177.584 -0.044 0.000 1.181 249 A CA 1.812 53.856 52.037 0.011 0.000 0.623 249 A CB -0.774 18.217 19.000 -0.015 0.000 0.818 249 A HN 0.425 nan 8.150 nan 0.000 0.443 250 A N -0.186 122.599 122.820 -0.058 0.000 1.902 250 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 250 A C 2.109 179.616 177.584 -0.127 0.000 1.181 250 A CA 2.039 54.029 52.037 -0.079 0.000 0.623 250 A CB -0.490 18.471 19.000 -0.065 0.000 0.818 250 A HN 0.548 nan 8.150 nan 0.000 0.443 251 K N -1.741 118.541 120.400 -0.196 0.000 2.074 251 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 251 K C 1.125 177.446 176.600 -0.464 0.000 1.048 251 K CA 1.973 58.039 56.287 -0.367 0.000 0.926 251 K CB -0.275 31.902 32.500 -0.538 0.000 0.713 251 K HN 0.580 nan 8.250 nan 0.000 0.444 252 Y N -0.310 119.914 120.300 -0.127 0.000 2.458 252 Y HA 0.180 4.730 4.550 -0.000 0.000 0.256 252 Y C 0.136 175.901 175.900 -0.226 0.000 1.159 252 Y CA -0.168 57.809 58.100 -0.206 0.000 1.261 252 Y CB 0.096 38.307 38.460 -0.414 0.000 1.119 252 Y HN 0.171 nan 8.280 nan 0.000 0.524 253 N N 0.846 119.503 118.700 -0.071 0.000 2.727 253 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 253 N C -1.063 174.384 175.510 -0.104 0.000 1.040 253 N CA 0.453 53.458 53.050 -0.075 0.000 0.712 253 N CB -0.771 37.683 38.487 -0.054 0.000 0.912 253 N HN 0.195 nan 8.380 nan 0.000 0.545 254 K N -0.640 119.681 120.400 -0.132 0.000 2.400 254 K HA 0.611 4.931 4.320 -0.000 0.000 0.246 254 K C -0.145 176.394 176.600 -0.101 0.000 0.995 254 K CA -0.328 55.866 56.287 -0.156 0.000 0.840 254 K CB 1.146 33.442 32.500 -0.340 0.000 1.293 254 K HN 0.249 nan 8.250 nan 0.000 0.445 255 T N -1.669 112.833 114.554 -0.086 0.000 2.882 255 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 255 T C -1.936 172.690 174.700 -0.123 0.000 1.014 255 T CA -1.601 60.422 62.100 -0.127 0.000 1.049 255 T CB 1.079 69.845 68.868 -0.170 0.000 1.001 255 T HN 0.208 nan 8.240 nan 0.000 0.525 256 P HA -0.072 nan 4.420 nan 0.000 0.216 256 P C 1.675 178.925 177.300 -0.084 0.000 1.150 256 P CA 1.495 64.534 63.100 -0.101 0.000 0.843 256 P CB -0.257 31.381 31.700 -0.104 0.000 0.787 257 A N 0.032 122.651 122.820 -0.335 0.000 1.883 257 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 257 A C 2.140 179.777 177.584 0.088 0.000 1.186 257 A CA 1.832 53.718 52.037 -0.250 0.000 0.624 257 A CB -1.264 17.403 19.000 -0.556 0.000 0.822 257 A HN 0.197 nan 8.150 nan 0.000 0.444 258 E N -0.507 119.731 120.200 0.062 0.000 2.110 258 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 258 E C 1.942 178.689 176.600 0.246 0.000 0.988 258 E CA 1.223 57.731 56.400 0.179 0.000 0.804 258 E CB -0.240 29.600 29.700 0.233 0.000 0.745 258 E HN 0.417 nan 8.360 nan 0.000 0.458 259 V N 1.247 121.305 119.914 0.240 0.000 2.427 259 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 259 V C 2.199 178.422 176.094 0.215 0.000 1.051 259 V CA 1.332 63.816 62.300 0.308 0.000 1.048 259 V CB -0.317 31.629 31.823 0.206 0.000 0.666 259 V HN 0.254 nan 8.190 nan 0.000 0.456 260 L N -0.903 120.437 121.223 0.194 0.000 2.156 260 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 260 L C 2.282 179.289 176.870 0.227 0.000 1.095 260 L CA 1.246 56.222 54.840 0.226 0.000 0.770 260 L CB -0.374 41.893 42.059 0.346 0.000 0.914 260 L HN 0.292 nan 8.230 nan 0.000 0.439 261 L N -0.879 120.356 121.223 0.021 0.000 2.131 261 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 261 L C 2.735 179.381 176.870 -0.374 0.000 1.087 261 L CA 0.525 55.142 54.840 -0.372 0.000 0.767 261 L CB -0.351 41.072 42.059 -1.061 0.000 0.917 261 L HN 0.180 nan 8.230 nan 0.000 0.441 262 R N 0.022 120.391 120.500 -0.218 0.000 2.092 262 R HA -0.224 4.116 4.340 -0.000 0.000 0.231 262 R C 2.004 178.351 176.300 0.078 0.000 1.119 262 R CA 1.344 57.440 56.100 -0.007 0.000 0.970 262 R CB -0.914 29.302 30.300 -0.139 0.000 0.864 262 R HN 0.413 nan 8.270 nan 0.000 0.440 263 W N 0.570 121.846 121.300 -0.041 0.000 2.321 263 W HA -0.213 4.447 4.660 -0.000 0.000 0.306 263 W C 1.748 178.372 176.519 0.175 0.000 1.217 263 W CA 2.584 59.966 57.345 0.062 0.000 1.257 263 W CB -0.540 28.948 29.460 0.048 0.000 1.145 263 W HN 0.178 nan 8.180 nan 0.000 0.509 264 A N 0.476 123.337 122.820 0.069 0.000 1.855 264 A HA 0.109 4.429 4.320 -0.000 0.000 0.213 264 A C 2.145 179.666 177.584 -0.104 0.000 1.195 264 A CA 2.203 54.152 52.037 -0.147 0.000 0.610 264 A CB -1.585 17.443 19.000 0.047 0.000 0.837 264 A HN 0.412 nan 8.150 nan 0.000 0.444 265 A N -0.576 122.252 122.820 0.015 0.000 1.892 265 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 265 A C 2.182 179.769 177.584 0.004 0.000 1.188 265 A CA 2.081 54.156 52.037 0.063 0.000 0.631 265 A CB -0.771 18.395 19.000 0.276 0.000 0.822 265 A HN 0.646 nan 8.150 nan 0.000 0.447 266 Q N -0.803 119.008 119.800 0.017 0.000 2.364 266 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 266 Q C 1.402 177.372 176.000 -0.051 0.000 0.977 266 Q CA 1.161 56.973 55.803 0.014 0.000 0.885 266 Q CB -0.006 28.801 28.738 0.116 0.000 0.941 266 Q HN 0.652 nan 8.270 nan 0.000 0.464 267 R N -1.441 118.983 120.500 -0.127 0.000 2.426 267 R HA 0.169 4.509 4.340 -0.000 0.000 0.263 267 R C 0.759 176.941 176.300 -0.197 0.000 0.961 267 R CA 0.508 56.471 56.100 -0.229 0.000 1.086 267 R CB 0.570 30.653 30.300 -0.362 0.000 1.186 267 R HN 0.352 nan 8.270 nan 0.000 0.537 268 G N 1.082 109.798 108.800 -0.140 0.000 2.162 268 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 268 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 268 G C 0.169 174.988 174.900 -0.135 0.000 0.976 268 G CA -0.161 44.864 45.100 -0.124 0.000 0.655 268 G HN 0.278 nan 8.290 nan 0.000 0.533 269 I N 1.528 122.002 120.570 -0.161 0.000 2.365 269 I HA 0.556 4.725 4.170 -0.000 0.000 0.291 269 I C 1.026 177.084 176.117 -0.097 0.000 1.004 269 I CA -0.323 60.872 61.300 -0.174 0.000 1.311 269 I CB 1.522 39.350 38.000 -0.286 0.000 1.401 269 I HN 0.274 nan 8.210 nan 0.000 0.491 270 A N 6.576 129.347 122.820 -0.083 0.000 2.371 270 A HA 0.607 4.927 4.320 -0.000 0.000 0.257 270 A C -0.172 177.405 177.584 -0.011 0.000 1.089 270 A CA -0.372 51.639 52.037 -0.043 0.000 0.794 270 A CB 0.646 19.605 19.000 -0.069 0.000 1.029 270 A HN 0.646 nan 8.150 nan 0.000 0.488 271 V N -0.093 119.841 119.914 0.034 0.000 2.914 271 V HA 0.797 4.917 4.120 -0.000 0.000 0.314 271 V C -0.297 175.838 176.094 0.067 0.000 1.084 271 V CA -0.605 61.725 62.300 0.050 0.000 0.963 271 V CB 1.680 33.539 31.823 0.059 0.000 1.025 271 V HN 1.040 nan 8.190 nan 0.000 0.432 272 I N -1.004 119.597 120.570 0.051 0.000 2.948 272 I HA 0.566 4.736 4.170 -0.000 0.000 0.308 272 I C -2.783 173.343 176.117 0.015 0.000 1.478 272 I CA -1.728 59.608 61.300 0.059 0.000 0.843 272 I CB 0.742 38.773 38.000 0.051 0.000 2.100 272 I HN 0.394 nan 8.210 nan 0.000 0.625 273 P HA 0.131 nan 4.420 nan 0.000 0.268 273 P C -0.726 176.550 177.300 -0.040 0.000 1.208 273 P CA 0.008 63.119 63.100 0.019 0.000 0.777 273 P CB 0.646 32.453 31.700 0.179 0.000 0.875 274 K N 1.158 121.516 120.400 -0.070 0.000 2.541 274 K HA 0.560 4.880 4.320 -0.000 0.000 0.250 274 K C -1.450 175.153 176.600 0.004 0.000 0.950 274 K CA -0.435 55.701 56.287 -0.252 0.000 0.805 274 K CB 1.167 33.435 32.500 -0.387 0.000 1.166 274 K HN 0.377 nan 8.250 nan 0.000 0.430 275 S N 2.713 118.492 115.700 0.131 0.000 2.540 275 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 275 S C -0.170 174.546 174.600 0.193 0.000 1.123 275 S CA -0.704 57.596 58.200 0.168 0.000 0.907 275 S CB 1.307 64.624 63.200 0.195 0.000 1.081 275 S HN 0.808 nan 8.310 nan 0.000 0.476 276 N N 1.623 120.397 118.700 0.123 0.000 2.422 276 N HA 0.138 4.878 4.740 -0.000 0.000 0.181 276 N C -0.705 174.858 175.510 0.089 0.000 1.080 276 N CA 0.259 53.373 53.050 0.107 0.000 0.893 276 N CB 0.011 38.535 38.487 0.063 0.000 0.973 276 N HN 0.305 nan 8.380 nan 0.000 0.456 277 L N 0.948 122.223 121.223 0.087 0.000 2.276 277 L HA 0.261 4.601 4.340 -0.000 0.000 0.286 277 L C -1.504 175.412 176.870 0.076 0.000 1.061 277 L CA -1.813 53.067 54.840 0.068 0.000 0.807 277 L CB 0.866 42.957 42.059 0.053 0.000 1.177 277 L HN -0.200 nan 8.230 nan 0.000 0.429 278 P HA -0.219 nan 4.420 nan 0.000 0.216 278 P C 1.190 178.531 177.300 0.068 0.000 1.153 278 P CA 1.336 64.469 63.100 0.055 0.000 0.858 278 P CB 0.254 31.977 31.700 0.039 0.000 0.789 279 E N -0.174 120.061 120.200 0.058 0.000 2.107 279 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 279 E C 2.012 178.662 176.600 0.082 0.000 0.982 279 E CA 0.752 57.187 56.400 0.058 0.000 0.809 279 E CB -0.570 29.151 29.700 0.036 0.000 0.756 279 E HN 0.186 nan 8.360 nan 0.000 0.459 280 R N 0.608 121.162 120.500 0.090 0.000 2.090 280 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 280 R C 2.640 179.059 176.300 0.198 0.000 1.110 280 R CA 0.972 57.145 56.100 0.121 0.000 0.973 280 R CB -0.422 29.942 30.300 0.106 0.000 0.869 280 R HN 0.257 nan 8.270 nan 0.000 0.440 281 L N 0.911 122.250 121.223 0.193 0.000 1.990 281 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 281 L C 2.051 179.120 176.870 0.332 0.000 1.072 281 L CA 1.542 56.534 54.840 0.253 0.000 0.755 281 L CB -0.213 41.928 42.059 0.136 0.000 0.889 281 L HN 0.003 nan 8.230 nan 0.000 0.432 282 V N -0.043 119.998 119.914 0.212 0.000 2.358 282 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 282 V C 2.485 178.674 176.094 0.159 0.000 1.047 282 V CA 2.122 64.521 62.300 0.165 0.000 1.035 282 V CB -0.738 31.142 31.823 0.095 0.000 0.658 282 V HN 0.635 nan 8.190 nan 0.000 0.452 283 Q N 0.516 120.418 119.800 0.169 0.000 2.084 283 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 283 Q C 1.875 178.059 176.000 0.306 0.000 0.978 283 Q CA 1.961 57.875 55.803 0.185 0.000 0.844 283 Q CB -0.203 28.621 28.738 0.143 0.000 0.898 283 Q HN 0.604 nan 8.270 nan 0.000 0.426 284 N N 0.729 119.650 118.700 0.368 0.000 2.585 284 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 284 N C 0.992 176.823 175.510 0.534 0.000 1.102 284 N CA 1.266 54.626 53.050 0.516 0.000 0.920 284 N CB -0.082 38.708 38.487 0.504 0.000 0.963 284 N HN 0.486 nan 8.380 nan 0.000 0.447 285 R N -1.768 118.867 120.500 0.224 0.000 2.535 285 R HA 0.340 4.680 4.340 -0.000 0.000 0.323 285 R C 0.133 176.264 176.300 -0.283 0.000 0.979 285 R CA -0.080 55.935 56.100 -0.142 0.000 1.120 285 R CB 0.217 30.253 30.300 -0.441 0.000 1.306 285 R HN -0.144 nan 8.270 nan 0.000 0.540 286 S N 0.671 116.280 115.700 -0.153 0.000 2.730 286 S HA 0.105 4.575 4.470 -0.000 0.000 0.244 286 S C 0.386 174.913 174.600 -0.121 0.000 1.022 286 S CA -0.733 57.371 58.200 -0.160 0.000 1.014 286 S CB -0.036 63.147 63.200 -0.030 0.000 0.963 286 S HN 0.465 nan 8.310 nan 0.000 0.540 287 F N 0.717 120.722 119.950 0.092 0.000 2.699 287 F HA 0.322 4.849 4.527 -0.000 0.000 0.298 287 F C 0.475 176.364 175.800 0.149 0.000 1.154 287 F CA -0.253 57.845 58.000 0.163 0.000 1.457 287 F CB -0.730 38.390 39.000 0.200 0.000 1.106 287 F HN -0.007 nan 8.300 nan 0.000 0.585 288 N N 1.717 120.230 118.700 -0.312 0.000 3.178 288 N HA 0.037 4.777 4.740 -0.000 0.000 0.300 288 N C 0.807 176.299 175.510 -0.029 0.000 1.242 288 N CA 0.837 53.798 53.050 -0.148 0.000 1.192 288 N CB -0.004 38.326 38.487 -0.263 0.000 1.463 288 N HN 0.548 nan 8.380 nan 0.000 0.539 289 T N -3.020 111.615 114.554 0.135 0.000 3.058 289 T HA 0.230 4.580 4.350 -0.000 0.000 0.278 289 T C 0.069 174.917 174.700 0.246 0.000 0.974 289 T CA -0.361 61.830 62.100 0.152 0.000 0.893 289 T CB -0.225 68.734 68.868 0.151 0.000 1.138 289 T HN 0.156 nan 8.240 nan 0.000 0.529 290 F N -0.539 119.384 119.950 -0.045 0.000 2.685 290 F HA 0.889 5.416 4.527 -0.000 0.000 0.315 290 F C -2.217 173.504 175.800 -0.132 0.000 1.126 290 F CA -1.643 56.288 58.000 -0.116 0.000 0.950 290 F CB 0.807 39.672 39.000 -0.225 0.000 1.360 290 F HN -0.259 nan 8.300 nan 0.000 0.469 291 D N 1.746 121.983 120.400 -0.272 0.000 2.646 291 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 291 D C -0.651 175.466 176.300 -0.306 0.000 1.099 291 D CA -0.207 53.601 54.000 -0.320 0.000 0.849 291 D CB 2.587 43.330 40.800 -0.096 0.000 1.448 291 D HN 0.630 nan 8.370 nan 0.000 0.489 292 L N 1.274 122.298 121.223 -0.332 0.000 2.417 292 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 292 L C 1.275 178.103 176.870 -0.069 0.000 1.158 292 L CA -0.315 54.353 54.840 -0.287 0.000 0.819 292 L CB 0.768 42.425 42.059 -0.669 0.000 1.112 292 L HN 0.459 nan 8.230 nan 0.000 0.458 293 T N -1.747 112.840 114.554 0.055 0.000 2.847 293 T HA 0.153 4.503 4.350 -0.000 0.000 0.279 293 T C 0.934 175.782 174.700 0.247 0.000 0.984 293 T CA -0.759 61.440 62.100 0.164 0.000 0.988 293 T CB 1.443 70.418 68.868 0.178 0.000 1.040 293 T HN 0.676 nan 8.240 nan 0.000 0.528 294 K N 0.321 120.879 120.400 0.263 0.000 2.074 294 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 294 K C 1.801 178.551 176.600 0.250 0.000 1.048 294 K CA 2.003 58.462 56.287 0.286 0.000 0.926 294 K CB -0.269 32.331 32.500 0.167 0.000 0.713 294 K HN 0.674 nan 8.250 nan 0.000 0.444 295 E N 1.137 121.441 120.200 0.172 0.000 2.110 295 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 295 E C 1.755 178.436 176.600 0.135 0.000 0.988 295 E CA 1.455 57.937 56.400 0.137 0.000 0.804 295 E CB -0.181 29.580 29.700 0.101 0.000 0.745 295 E HN 0.385 nan 8.360 nan 0.000 0.458 296 D N -0.227 120.242 120.400 0.115 0.000 2.097 296 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 296 D C 1.702 178.032 176.300 0.050 0.000 0.989 296 D CA 0.900 54.930 54.000 0.049 0.000 0.827 296 D CB -0.317 40.475 40.800 -0.014 0.000 0.966 296 D HN 0.162 nan 8.370 nan 0.000 0.456 297 F N 1.659 121.713 119.950 0.173 0.000 2.134 297 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 297 F C 2.438 178.334 175.800 0.160 0.000 1.097 297 F CA 0.954 59.075 58.000 0.202 0.000 1.264 297 F CB -0.435 38.659 39.000 0.156 0.000 1.001 297 F HN -0.009 nan 8.300 nan 0.000 0.479 298 E N -0.315 120.067 120.200 0.303 0.000 2.110 298 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 298 E C 2.100 178.789 176.600 0.148 0.000 0.988 298 E CA 1.166 57.683 56.400 0.195 0.000 0.804 298 E CB -0.144 29.643 29.700 0.146 0.000 0.745 298 E HN 0.337 nan 8.360 nan 0.000 0.458 299 E N 0.691 120.966 120.200 0.125 0.000 2.072 299 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 299 E C 2.180 178.814 176.600 0.057 0.000 0.982 299 E CA 0.659 57.110 56.400 0.084 0.000 0.803 299 E CB -0.147 29.594 29.700 0.069 0.000 0.755 299 E HN 0.334 nan 8.360 nan 0.000 0.453 300 I N 1.205 121.804 120.570 0.047 0.000 2.286 300 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 300 I C 2.389 178.506 176.117 0.001 0.000 1.115 300 I CA 0.960 62.221 61.300 -0.064 0.000 1.392 300 I CB -0.336 37.568 38.000 -0.160 0.000 1.065 300 I HN -0.019 nan 8.210 nan 0.000 0.418 301 A N 0.831 123.745 122.820 0.158 0.000 2.032 301 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 301 A C 2.222 179.863 177.584 0.094 0.000 1.165 301 A CA 1.614 53.755 52.037 0.174 0.000 0.645 301 A CB -0.501 18.617 19.000 0.197 0.000 0.807 301 A HN 0.370 nan 8.150 nan 0.000 0.453 302 K N -0.279 120.165 120.400 0.072 0.000 2.362 302 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 302 K C 1.327 177.960 176.600 0.055 0.000 1.046 302 K CA 0.724 57.050 56.287 0.064 0.000 0.952 302 K CB -0.235 32.307 32.500 0.071 0.000 0.753 302 K HN 0.507 nan 8.250 nan 0.000 0.466 303 L N 0.647 121.875 121.223 0.009 0.000 2.395 303 L HA -0.018 4.322 4.340 -0.000 0.000 0.218 303 L C 0.564 177.495 176.870 0.103 0.000 1.130 303 L CA 0.227 55.077 54.840 0.017 0.000 0.826 303 L CB -0.524 41.411 42.059 -0.206 0.000 0.941 303 L HN 0.127 nan 8.230 nan 0.000 0.451 304 D N 1.739 122.176 120.400 0.062 0.000 2.389 304 D HA 0.001 4.641 4.640 -0.000 0.000 0.263 304 D C 0.944 177.280 176.300 0.060 0.000 1.255 304 D CA 0.357 54.398 54.000 0.068 0.000 0.914 304 D CB 0.467 41.302 40.800 0.058 0.000 1.116 304 D HN 0.339 nan 8.370 nan 0.000 0.502 305 I N 0.408 121.014 120.570 0.060 0.000 4.225 305 I HA 0.401 4.571 4.170 -0.000 0.000 0.327 305 I C 1.090 177.184 176.117 -0.039 0.000 1.422 305 I CA -0.476 60.825 61.300 0.002 0.000 1.150 305 I CB 0.141 38.125 38.000 -0.027 0.000 1.192 305 I HN 0.451 nan 8.210 nan 0.000 0.440 306 G N 3.043 111.820 108.800 -0.039 0.000 2.295 306 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 306 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 306 G C -0.351 174.466 174.900 -0.139 0.000 1.055 306 G CA 0.383 45.428 45.100 -0.092 0.000 0.922 306 G HN 0.436 nan 8.290 nan 0.000 0.503 307 L N 0.503 121.642 121.223 -0.141 0.000 2.278 307 L HA 0.670 5.010 4.340 -0.000 0.000 0.287 307 L C 0.604 177.214 176.870 -0.433 0.000 1.072 307 L CA -0.897 53.772 54.840 -0.285 0.000 0.819 307 L CB 0.796 42.664 42.059 -0.318 0.000 1.176 307 L HN 0.317 nan 8.230 nan 0.000 0.435 308 R N 3.997 124.237 120.500 -0.433 0.000 2.295 308 R HA 0.310 4.650 4.340 -0.000 0.000 0.324 308 R C -0.316 175.770 176.300 -0.358 0.000 0.968 308 R CA -0.402 55.483 56.100 -0.359 0.000 0.837 308 R CB 0.640 30.773 30.300 -0.277 0.000 1.133 308 R HN 0.643 nan 8.270 nan 0.000 0.450 309 F N 1.200 121.233 119.950 0.137 0.000 2.656 309 F HA 0.199 4.725 4.527 -0.000 0.000 0.291 309 F C 0.841 176.431 175.800 -0.350 0.000 1.122 309 F CA -0.187 57.797 58.000 -0.026 0.000 1.427 309 F CB 0.133 39.233 39.000 0.166 0.000 1.125 309 F HN 0.414 nan 8.300 nan 0.000 0.583 310 N N 1.051 119.669 118.700 -0.136 0.000 2.699 310 N HA 0.125 4.865 4.740 -0.000 0.000 0.232 310 N C -1.808 173.857 175.510 0.259 0.000 1.027 310 N CA -0.068 52.980 53.050 -0.002 0.000 0.920 310 N CB 0.056 38.729 38.487 0.310 0.000 1.148 310 N HN -0.087 nan 8.380 nan 0.000 0.509 311 D N 2.837 123.359 120.400 0.203 0.000 2.620 311 D HA 0.410 5.050 4.640 -0.000 0.000 0.252 311 D C -2.107 174.095 176.300 -0.163 0.000 1.207 311 D CA -2.129 51.984 54.000 0.189 0.000 0.884 311 D CB 2.248 43.156 40.800 0.179 0.000 1.262 311 D HN 0.191 nan 8.370 nan 0.000 0.552 312 P HA -0.056 nan 4.420 nan 0.000 0.226 312 P C 1.149 178.023 177.300 -0.710 0.000 1.146 312 P CA 0.474 62.654 63.100 -1.534 0.000 0.773 312 P CB 0.033 30.922 31.700 -1.352 0.000 0.772 313 W N 0.888 121.946 121.300 -0.404 0.000 2.425 313 W HA -0.121 4.538 4.660 -0.000 0.000 0.277 313 W C 0.547 176.974 176.519 -0.153 0.000 1.231 313 W CA 1.213 58.418 57.345 -0.233 0.000 1.248 313 W CB -0.163 29.225 29.460 -0.121 0.000 1.117 313 W HN 0.026 nan 8.180 nan 0.000 0.568 314 D N -0.561 119.830 120.400 -0.014 0.000 2.234 314 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 314 D C 1.796 178.149 176.300 0.089 0.000 0.962 314 D CA 1.158 55.206 54.000 0.080 0.000 0.855 314 D CB -0.863 40.078 40.800 0.236 0.000 0.951 314 D HN 0.169 nan 8.370 nan 0.000 0.500 315 W N 1.121 122.273 121.300 -0.247 0.000 2.418 315 W HA -0.004 4.656 4.660 -0.000 0.000 0.319 315 W C 1.150 177.243 176.519 -0.710 0.000 1.183 315 W CA 0.579 57.643 57.345 -0.468 0.000 1.327 315 W CB -0.919 28.127 29.460 -0.690 0.000 1.163 315 W HN -0.029 nan 8.180 nan 0.000 0.479 316 D N -2.053 118.004 120.400 -0.571 0.000 3.007 316 D HA 0.075 4.715 4.640 -0.000 0.000 0.363 316 D C -0.585 175.318 176.300 -0.661 0.000 1.474 316 D CA -0.148 53.426 54.000 -0.710 0.000 0.767 316 D CB -1.088 39.010 40.800 -1.169 0.000 1.227 316 D HN 0.075 nan 8.370 nan 0.000 0.471 317 N N 0.708 118.867 118.700 -0.902 0.000 2.714 317 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 317 N C -0.460 174.474 175.510 -0.959 0.000 1.014 317 N CA 0.271 52.353 53.050 -1.613 0.000 0.735 317 N CB -0.670 36.878 38.487 -1.564 0.000 0.924 317 N HN 0.477 nan 8.380 nan 0.000 0.540 318 I N 1.431 121.675 120.570 -0.544 0.000 2.396 318 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 318 I C -1.127 174.959 176.117 -0.052 0.000 1.056 318 I CA -1.645 59.449 61.300 -0.343 0.000 1.365 318 I CB 0.665 38.407 38.000 -0.430 0.000 1.407 318 I HN -0.060 nan 8.210 nan 0.000 0.509 319 P HA -0.008 nan 4.420 nan 0.000 0.271 319 P C 1.151 178.367 177.300 -0.140 0.000 1.535 319 P CA 0.203 63.350 63.100 0.079 0.000 0.820 319 P CB 0.010 31.741 31.700 0.051 0.000 1.606 320 I N -0.988 119.403 120.570 -0.297 0.000 2.226 320 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 320 I C 1.375 177.127 176.117 -0.608 0.000 1.100 320 I CA 1.554 62.511 61.300 -0.572 0.000 1.374 320 I CB -1.323 36.131 38.000 -0.910 0.000 1.057 320 I HN -0.024 nan 8.210 nan 0.000 0.413 321 F N 0.633 120.538 119.950 -0.075 0.000 2.750 321 F HA 0.255 4.782 4.527 -0.000 0.000 0.297 321 F C 0.602 176.317 175.800 -0.140 0.000 1.138 321 F CA -0.694 57.252 58.000 -0.089 0.000 1.346 321 F CB -0.602 38.358 39.000 -0.068 0.000 0.965 321 F HN -0.190 nan 8.300 nan 0.000 0.514 322 V N 0.000 119.882 119.914 -0.054 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 322 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 322 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556