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 3oq8_1_B DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASE KKCGHLGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITGGQSST TAMKESTETA QF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.147 176.300 -0.255 0.000 2.045 3 D CA 0.000 53.924 54.000 -0.127 0.000 0.868 3 D CB 0.000 40.636 40.800 -0.273 0.000 0.688 4 F N 0.491 120.420 119.950 -0.035 0.000 2.367 4 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 4 F C 1.894 177.626 175.800 -0.113 0.000 1.094 4 F CA 0.539 58.428 58.000 -0.184 0.000 1.409 4 F CB -0.330 38.379 39.000 -0.486 0.000 1.064 4 F HN -0.083 nan 8.300 nan 0.000 0.528 5 Y N -0.124 120.317 120.300 0.235 0.000 2.207 5 Y HA -0.259 4.291 4.550 -0.000 0.000 0.287 5 Y C 2.607 178.578 175.900 0.119 0.000 1.156 5 Y CA 1.549 59.774 58.100 0.209 0.000 1.182 5 Y CB -1.029 37.528 38.460 0.163 0.000 0.979 5 Y HN -0.073 nan 8.280 nan 0.000 0.521 6 S N 0.053 115.875 115.700 0.205 0.000 2.399 6 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 6 S C 1.894 176.543 174.600 0.081 0.000 1.022 6 S CA 1.115 59.380 58.200 0.109 0.000 0.983 6 S CB -0.452 62.779 63.200 0.051 0.000 0.803 6 S HN 0.374 nan 8.310 nan 0.000 0.480 7 L N 0.407 121.671 121.223 0.069 0.000 2.395 7 L HA 0.204 4.544 4.340 -0.000 0.000 0.218 7 L C 0.238 177.170 176.870 0.103 0.000 1.130 7 L CA 0.768 55.650 54.840 0.069 0.000 0.826 7 L CB -0.178 41.917 42.059 0.060 0.000 0.941 7 L HN 0.221 nan 8.230 nan 0.000 0.451 8 I N 0.605 121.255 120.570 0.134 0.000 2.750 8 I HA 0.156 4.326 4.170 -0.000 0.000 0.279 8 I C -1.498 174.705 176.117 0.145 0.000 1.206 8 I CA -1.232 60.157 61.300 0.148 0.000 1.101 8 I CB 1.237 39.359 38.000 0.203 0.000 1.431 8 I HN -0.165 nan 8.210 nan 0.000 0.551 9 P HA -0.190 nan 4.420 nan 0.000 0.218 9 P C 1.380 178.733 177.300 0.088 0.000 1.148 9 P CA 1.409 64.567 63.100 0.097 0.000 0.822 9 P CB 0.162 31.901 31.700 0.065 0.000 0.784 10 S N -1.212 114.532 115.700 0.072 0.000 2.562 10 S HA 0.231 4.701 4.470 -0.000 0.000 0.221 10 S C 1.191 175.810 174.600 0.032 0.000 0.975 10 S CA -0.054 58.174 58.200 0.047 0.000 0.918 10 S CB -0.893 62.328 63.200 0.035 0.000 0.772 10 S HN 0.204 nan 8.310 nan 0.000 0.531 11 A N 3.799 126.651 122.820 0.053 0.000 2.477 11 A HA 0.553 4.873 4.320 -0.000 0.000 0.246 11 A C -1.760 175.832 177.584 0.014 0.000 1.078 11 A CA -1.259 50.757 52.037 -0.035 0.000 0.770 11 A CB -0.144 18.846 19.000 -0.016 0.000 1.011 11 A HN 0.421 nan 8.150 nan 0.000 0.494 12 P HA 0.292 nan 4.420 nan 0.000 0.279 12 P C -0.634 176.688 177.300 0.036 0.000 1.276 12 P CA -0.745 62.350 63.100 -0.009 0.000 0.801 12 P CB 0.522 32.235 31.700 0.021 0.000 1.127 13 K N 0.105 120.520 120.400 0.026 0.000 2.412 13 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 13 K C 1.213 177.848 176.600 0.057 0.000 1.027 13 K CA 1.176 57.450 56.287 -0.022 0.000 0.989 13 K CB -1.094 31.386 32.500 -0.033 0.000 0.935 13 K HN 0.765 nan 8.250 nan 0.000 0.475 14 G N 3.456 112.295 108.800 0.066 0.000 2.189 14 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 14 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 14 G C 1.078 176.099 174.900 0.202 0.000 0.975 14 G CA 0.858 46.058 45.100 0.168 0.000 0.644 14 G HN 0.674 nan 8.290 nan 0.000 0.537 15 R N 0.106 120.604 120.500 -0.003 0.000 2.140 15 R HA -0.060 4.280 4.340 -0.000 0.000 0.250 15 R C 1.634 177.538 176.300 -0.660 0.000 1.150 15 R CA 2.362 58.046 56.100 -0.693 0.000 0.966 15 R CB -0.648 28.953 30.300 -1.166 0.000 0.869 15 R HN 0.527 nan 8.270 nan 0.000 0.445 16 F N 0.484 120.435 119.950 0.002 0.000 2.647 16 F HA 0.298 4.825 4.527 -0.000 0.000 0.300 16 F C -0.163 175.681 175.800 0.073 0.000 1.106 16 F CA -1.185 56.780 58.000 -0.059 0.000 1.313 16 F CB -0.161 38.693 39.000 -0.244 0.000 1.007 16 F HN -0.171 nan 8.300 nan 0.000 0.536 17 D N 0.566 121.131 120.400 0.275 0.000 2.533 17 D HA 0.260 4.900 4.640 -0.000 0.000 0.236 17 D C 1.510 177.918 176.300 0.181 0.000 1.137 17 D CA 1.418 55.552 54.000 0.222 0.000 0.867 17 D CB 0.679 41.601 40.800 0.204 0.000 1.170 17 D HN 0.459 nan 8.370 nan 0.000 0.474 18 G N 2.080 110.959 108.800 0.133 0.000 2.166 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 18 G C 0.293 175.209 174.900 0.026 0.000 0.986 18 G CA -0.169 44.983 45.100 0.087 0.000 0.683 18 G HN 0.462 nan 8.290 nan 0.000 0.527 19 I N 1.140 121.731 120.570 0.035 0.000 2.331 19 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 19 I C 0.239 176.274 176.117 -0.138 0.000 0.998 19 I CA -0.808 60.463 61.300 -0.049 0.000 1.267 19 I CB 1.267 39.289 38.000 0.037 0.000 1.386 19 I HN 0.100 nan 8.210 nan 0.000 0.476 20 E N 6.685 126.738 120.200 -0.244 0.000 2.212 20 E HA 0.630 4.980 4.350 -0.000 0.000 0.270 20 E C -0.598 175.914 176.600 -0.147 0.000 0.956 20 E CA -0.820 55.451 56.400 -0.215 0.000 0.825 20 E CB 2.455 31.994 29.700 -0.268 0.000 1.167 20 E HN 0.440 nan 8.360 nan 0.000 0.400 21 R N -0.064 120.344 120.500 -0.152 0.000 2.686 21 R HA 0.475 4.815 4.340 -0.000 0.000 0.283 21 R C 0.343 176.579 176.300 -0.107 0.000 0.978 21 R CA -0.485 55.477 56.100 -0.229 0.000 0.897 21 R CB 1.705 31.529 30.300 -0.794 0.000 1.192 21 R HN 0.605 nan 8.270 nan 0.000 0.457 22 A N 1.750 124.564 122.820 -0.010 0.000 2.066 22 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 22 A C 0.623 178.237 177.584 0.050 0.000 1.157 22 A CA 0.913 52.972 52.037 0.037 0.000 0.670 22 A CB -0.496 18.522 19.000 0.031 0.000 0.804 22 A HN 0.732 nan 8.150 nan 0.000 0.453 23 H N -0.874 118.213 119.070 0.028 0.000 2.615 23 H HA 0.591 5.147 4.556 -0.000 0.000 0.346 23 H C -0.170 175.259 175.328 0.169 0.000 1.200 23 H CA 0.118 56.205 56.048 0.064 0.000 1.264 23 H CB 0.332 30.121 29.762 0.044 0.000 1.699 23 H HN 0.128 nan 8.280 nan 0.000 0.567 24 T N -3.510 111.177 114.554 0.222 0.000 2.936 24 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 24 T C 1.414 176.208 174.700 0.155 0.000 1.003 24 T CA -0.344 61.856 62.100 0.167 0.000 1.005 24 T CB 1.351 70.253 68.868 0.056 0.000 1.097 24 T HN 0.742 nan 8.240 nan 0.000 0.532 25 A N 0.389 123.059 122.820 -0.251 0.000 1.933 25 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 25 A C 2.243 179.754 177.584 -0.122 0.000 1.175 25 A CA 1.237 53.013 52.037 -0.434 0.000 0.628 25 A CB -0.865 17.727 19.000 -0.680 0.000 0.814 25 A HN 0.896 nan 8.150 nan 0.000 0.444 26 E N 0.602 120.759 120.200 -0.072 0.000 2.077 26 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 26 E C 1.414 178.025 176.600 0.020 0.000 0.989 26 E CA 1.338 57.724 56.400 -0.023 0.000 0.800 26 E CB -0.490 29.201 29.700 -0.016 0.000 0.746 26 E HN 0.603 nan 8.360 nan 0.000 0.452 27 D N 0.844 121.280 120.400 0.061 0.000 2.133 27 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 27 D C 2.200 178.543 176.300 0.071 0.000 0.997 27 D CA 0.945 54.990 54.000 0.074 0.000 0.840 27 D CB -0.324 40.549 40.800 0.123 0.000 0.947 27 D HN 0.043 nan 8.370 nan 0.000 0.452 28 V N 1.386 121.372 119.914 0.120 0.000 2.295 28 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 28 V C 2.376 178.507 176.094 0.061 0.000 1.049 28 V CA 1.641 64.006 62.300 0.108 0.000 1.024 28 V CB -0.435 31.495 31.823 0.178 0.000 0.648 28 V HN 0.187 nan 8.190 nan 0.000 0.447 29 K N -0.144 120.277 120.400 0.036 0.000 2.103 29 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 29 K C 2.386 179.000 176.600 0.024 0.000 1.048 29 K CA 1.623 57.923 56.287 0.023 0.000 0.930 29 K CB -0.266 32.236 32.500 0.002 0.000 0.716 29 K HN 0.290 nan 8.250 nan 0.000 0.444 30 R N 0.866 121.379 120.500 0.021 0.000 2.115 30 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 30 R C 1.528 177.840 176.300 0.020 0.000 1.111 30 R CA 0.961 57.070 56.100 0.016 0.000 0.976 30 R CB 0.088 30.394 30.300 0.010 0.000 0.870 30 R HN 0.122 nan 8.270 nan 0.000 0.445 31 L N -0.168 121.073 121.223 0.030 0.000 2.700 31 L HA 0.233 4.573 4.340 -0.000 0.000 0.234 31 L C 1.748 178.661 176.870 0.071 0.000 1.156 31 L CA -0.080 54.784 54.840 0.039 0.000 0.946 31 L CB 0.288 42.361 42.059 0.024 0.000 1.216 31 L HN 0.100 nan 8.230 nan 0.000 0.493 32 R N 0.536 121.073 120.500 0.061 0.000 2.397 32 R HA 0.302 4.642 4.340 -0.000 0.000 0.241 32 R C 0.717 177.053 176.300 0.061 0.000 0.914 32 R CA 0.595 56.737 56.100 0.071 0.000 1.071 32 R CB 0.499 30.839 30.300 0.067 0.000 1.116 32 R HN 0.164 nan 8.270 nan 0.000 0.524 33 G N 0.218 109.047 108.800 0.048 0.000 2.782 33 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.228 33 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.228 33 G C 0.134 175.053 174.900 0.031 0.000 1.372 33 G CA -0.051 45.072 45.100 0.039 0.000 0.862 33 G HN 0.390 nan 8.290 nan 0.000 0.547 34 S N -1.712 114.002 115.700 0.023 0.000 2.539 34 S HA 0.525 4.995 4.470 -0.000 0.000 0.221 34 S C 0.782 175.390 174.600 0.013 0.000 0.987 34 S CA 1.162 59.373 58.200 0.017 0.000 0.929 34 S CB 0.034 63.241 63.200 0.012 0.000 0.832 34 S HN 2.230 nan 8.310 nan 0.000 0.492 35 V N -1.342 118.581 119.914 0.015 0.000 2.914 35 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 35 V C -0.662 175.434 176.094 0.003 0.000 1.084 35 V CA -1.107 61.196 62.300 0.005 0.000 0.963 35 V CB 1.713 33.536 31.823 -0.001 0.000 1.025 35 V HN 0.275 nan 8.190 nan 0.000 0.432 36 E N 2.331 122.525 120.200 -0.011 0.000 2.194 36 E HA 0.551 4.901 4.350 -0.000 0.000 0.284 36 E C -1.163 175.397 176.600 -0.068 0.000 1.035 36 E CA -0.462 55.924 56.400 -0.023 0.000 0.836 36 E CB 0.956 30.643 29.700 -0.021 0.000 1.070 36 E HN 0.729 nan 8.360 nan 0.000 0.401 37 I N 5.053 125.556 120.570 -0.111 0.000 2.436 37 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 37 I C -0.094 175.702 176.117 -0.534 0.000 1.010 37 I CA -1.023 60.115 61.300 -0.270 0.000 1.098 37 I CB 1.551 39.403 38.000 -0.247 0.000 1.266 37 I HN 0.260 nan 8.210 nan 0.000 0.434 38 K N 5.456 125.552 120.400 -0.507 0.000 2.143 38 K HA 0.386 4.706 4.320 -0.000 0.000 0.272 38 K C -1.249 174.925 176.600 -0.710 0.000 1.001 38 K CA -0.472 55.542 56.287 -0.454 0.000 0.915 38 K CB 1.349 33.722 32.500 -0.211 0.000 1.047 38 K HN 0.374 nan 8.250 nan 0.000 0.458 39 Y N 0.763 121.056 120.300 -0.011 0.000 2.837 39 Y HA 0.142 4.692 4.550 -0.000 0.000 0.356 39 Y C 1.266 177.152 175.900 -0.024 0.000 1.035 39 Y CA -0.415 57.677 58.100 -0.014 0.000 1.165 39 Y CB 0.981 39.437 38.460 -0.007 0.000 1.147 39 Y HN 0.526 nan 8.280 nan 0.000 0.628 40 S N 0.803 116.517 115.700 0.024 0.000 2.356 40 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 40 S C 2.014 176.596 174.600 -0.031 0.000 1.032 40 S CA 1.207 59.394 58.200 -0.021 0.000 1.005 40 S CB -0.111 63.048 63.200 -0.069 0.000 0.867 40 S HN 0.655 nan 8.310 nan 0.000 0.449 41 L N 1.176 122.374 121.223 -0.041 0.000 2.083 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 41 L C 2.803 179.681 176.870 0.014 0.000 1.083 41 L CA 1.128 55.931 54.840 -0.062 0.000 0.752 41 L CB -0.792 41.236 42.059 -0.051 0.000 0.899 41 L HN 0.331 nan 8.230 nan 0.000 0.433 42 A N -0.019 122.837 122.820 0.060 0.000 1.902 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 42 A C 2.175 179.790 177.584 0.052 0.000 1.181 42 A CA 1.511 53.585 52.037 0.062 0.000 0.623 42 A CB -0.359 18.684 19.000 0.073 0.000 0.818 42 A HN 0.434 nan 8.150 nan 0.000 0.443 43 E N -0.651 119.584 120.200 0.058 0.000 2.017 43 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 43 E C 2.146 178.762 176.600 0.027 0.000 0.997 43 E CA 1.624 58.048 56.400 0.041 0.000 0.804 43 E CB -0.302 29.420 29.700 0.037 0.000 0.757 43 E HN 0.660 nan 8.360 nan 0.000 0.448 44 M N 0.280 119.888 119.600 0.014 0.000 2.086 44 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 44 M C 2.458 178.787 176.300 0.048 0.000 1.067 44 M CA 1.774 57.084 55.300 0.017 0.000 1.116 44 M CB -0.525 32.058 32.600 -0.028 0.000 1.348 44 M HN 0.207 nan 8.290 nan 0.000 0.407 45 G N -0.132 108.699 108.800 0.052 0.000 2.433 45 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 45 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 45 G C 1.632 176.574 174.900 0.070 0.000 1.186 45 G CA 1.066 46.210 45.100 0.075 0.000 0.779 45 G HN 0.546 nan 8.290 nan 0.000 0.543 46 A N 1.238 124.088 122.820 0.051 0.000 1.892 46 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 46 A C 2.299 179.935 177.584 0.087 0.000 1.188 46 A CA 2.136 54.202 52.037 0.048 0.000 0.631 46 A CB -0.527 18.478 19.000 0.008 0.000 0.822 46 A HN 0.366 nan 8.150 nan 0.000 0.447 47 N N -0.838 117.904 118.700 0.069 0.000 2.188 47 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 47 N C 1.828 177.440 175.510 0.169 0.000 1.018 47 N CA 1.339 54.450 53.050 0.103 0.000 0.858 47 N CB -0.439 38.081 38.487 0.054 0.000 0.989 47 N HN 0.646 nan 8.380 nan 0.000 0.426 48 R N 0.374 120.952 120.500 0.130 0.000 2.090 48 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 48 R C 1.985 178.372 176.300 0.145 0.000 1.110 48 R CA 0.673 56.849 56.100 0.127 0.000 0.973 48 R CB -0.259 30.105 30.300 0.106 0.000 0.869 48 R HN 0.086 nan 8.270 nan 0.000 0.440 49 L N 0.454 121.767 121.223 0.151 0.000 2.046 49 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 49 L C 1.979 178.984 176.870 0.225 0.000 1.077 49 L CA 1.753 56.681 54.840 0.145 0.000 0.747 49 L CB -0.811 41.302 42.059 0.091 0.000 0.896 49 L HN 0.355 nan 8.230 nan 0.000 0.432 50 W N 0.801 122.137 121.300 0.061 0.000 2.335 50 W HA -0.364 4.296 4.660 0.000 0.000 0.311 50 W C 2.429 179.060 176.519 0.187 0.000 1.213 50 W CA 2.852 60.271 57.345 0.123 0.000 1.274 50 W CB -0.092 29.393 29.460 0.042 0.000 1.148 50 W HN 0.255 nan 8.180 nan 0.000 0.498 51 K N 0.772 121.301 120.400 0.214 0.000 2.026 51 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 51 K C 1.989 178.622 176.600 0.055 0.000 1.048 51 K CA 1.794 58.128 56.287 0.078 0.000 0.929 51 K CB -1.268 31.286 32.500 0.090 0.000 0.713 51 K HN 0.404 nan 8.250 nan 0.000 0.439 52 L N 0.447 121.715 121.223 0.076 0.000 2.046 52 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 52 L C 2.805 179.693 176.870 0.030 0.000 1.077 52 L CA 1.718 56.591 54.840 0.054 0.000 0.747 52 L CB -0.467 41.639 42.059 0.078 0.000 0.896 52 L HN 0.596 nan 8.230 nan 0.000 0.432 53 I N -4.066 116.514 120.570 0.017 0.000 2.928 53 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 53 I C 2.040 178.022 176.117 -0.225 0.000 1.234 53 I CA 1.217 62.483 61.300 -0.056 0.000 1.483 53 I CB -0.478 37.487 38.000 -0.058 0.000 1.097 53 I HN 0.195 nan 8.210 nan 0.000 0.455 54 H N 1.125 120.074 119.070 -0.201 0.000 2.399 54 H HA 0.118 4.674 4.556 -0.000 0.000 0.300 54 H C 1.958 177.211 175.328 -0.125 0.000 1.048 54 H CA 1.400 57.315 56.048 -0.223 0.000 1.370 54 H CB 0.230 29.770 29.762 -0.369 0.000 1.428 54 H HN 0.386 nan 8.280 nan 0.000 0.534 55 E N 0.283 120.494 120.200 0.018 0.000 2.122 55 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 55 E C 0.196 176.785 176.600 -0.019 0.000 0.977 55 E CA 0.355 56.755 56.400 -0.001 0.000 0.820 55 E CB 0.416 30.116 29.700 -0.001 0.000 0.770 55 E HN 0.408 nan 8.360 nan 0.000 0.462 56 E N 1.115 121.298 120.200 -0.028 0.000 2.349 56 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 56 E C 0.382 176.956 176.600 -0.044 0.000 1.088 56 E CA -0.112 56.252 56.400 -0.060 0.000 0.899 56 E CB 0.738 30.385 29.700 -0.088 0.000 1.044 56 E HN 0.026 nan 8.360 nan 0.000 0.420 57 D N 0.404 120.759 120.400 -0.075 0.000 2.123 57 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 57 D C 0.568 176.989 176.300 0.202 0.000 0.992 57 D CA 1.518 55.538 54.000 0.034 0.000 0.833 57 D CB -0.021 40.799 40.800 0.033 0.000 0.954 57 D HN 0.359 nan 8.370 nan 0.000 0.455 58 F N -3.118 116.836 119.950 0.007 0.000 2.741 58 F HA 0.482 5.009 4.527 -0.000 0.000 0.311 58 F C -1.476 174.348 175.800 0.039 0.000 1.149 58 F CA -1.435 56.580 58.000 0.026 0.000 0.930 58 F CB 1.142 40.152 39.000 0.016 0.000 1.312 58 F HN -0.393 nan 8.300 nan 0.000 0.450 59 V N 3.291 123.333 119.914 0.213 0.000 2.334 59 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 59 V C -0.966 175.225 176.094 0.161 0.000 1.016 59 V CA -0.672 61.720 62.300 0.154 0.000 0.832 59 V CB 1.132 33.132 31.823 0.295 0.000 0.999 59 V HN 0.812 nan 8.190 nan 0.000 0.439 60 N N 4.210 122.976 118.700 0.109 0.000 2.443 60 N HA 0.828 5.568 4.740 -0.000 0.000 0.295 60 N C -0.581 174.921 175.510 -0.013 0.000 1.076 60 N CA -0.490 52.590 53.050 0.050 0.000 0.919 60 N CB 2.444 41.048 38.487 0.196 0.000 1.176 60 N HN 0.659 nan 8.380 nan 0.000 0.487 61 A N 1.272 124.039 122.820 -0.089 0.000 2.532 61 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 61 A C -1.270 176.349 177.584 0.057 0.000 1.143 61 A CA -0.815 51.237 52.037 0.025 0.000 0.728 61 A CB 1.252 20.319 19.000 0.111 0.000 1.317 61 A HN 0.591 nan 8.150 nan 0.000 0.414 62 L N 0.717 122.022 121.223 0.136 0.000 2.386 62 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 62 L C 0.731 177.762 176.870 0.268 0.000 0.993 62 L CA -0.982 53.950 54.840 0.155 0.000 0.819 62 L CB 2.116 44.239 42.059 0.107 0.000 1.294 62 L HN 0.931 nan 8.230 nan 0.000 0.414 63 G N 1.752 110.757 108.800 0.341 0.000 2.334 63 G HA2 0.431 4.391 3.960 -0.000 0.000 0.261 63 G HA3 0.431 4.391 3.960 -0.000 0.000 0.261 63 G C -0.149 174.899 174.900 0.246 0.000 1.257 63 G CA -0.091 45.256 45.100 0.412 0.000 0.935 63 G HN 0.692 nan 8.290 nan 0.000 0.480 64 A N 2.789 125.721 122.820 0.187 0.000 2.288 64 A HA 0.547 4.867 4.320 -0.000 0.000 0.320 64 A C 0.794 178.452 177.584 0.123 0.000 1.217 64 A CA -0.731 51.391 52.037 0.143 0.000 0.840 64 A CB 0.958 20.031 19.000 0.122 0.000 1.179 64 A HN 1.262 nan 8.150 nan 0.000 0.504 65 L N 1.519 122.818 121.223 0.127 0.000 2.607 65 L HA 0.421 4.761 4.340 -0.000 0.000 0.228 65 L C 0.469 177.384 176.870 0.075 0.000 1.123 65 L CA 0.562 55.468 54.840 0.111 0.000 0.890 65 L CB -0.803 41.344 42.059 0.147 0.000 1.103 65 L HN 0.639 nan 8.230 nan 0.000 0.468 66 S N -2.439 113.302 115.700 0.070 0.000 2.565 66 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 66 S C 0.736 175.367 174.600 0.052 0.000 1.153 66 S CA -0.282 57.948 58.200 0.050 0.000 0.835 66 S CB 0.805 64.030 63.200 0.042 0.000 1.122 66 S HN 0.131 nan 8.310 nan 0.000 0.462 67 G N 1.272 110.095 108.800 0.038 0.000 2.418 67 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 67 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 67 G C 1.050 175.972 174.900 0.037 0.000 1.158 67 G CA 0.908 46.029 45.100 0.036 0.000 0.771 67 G HN 0.834 nan 8.290 nan 0.000 0.545 68 N N -0.029 118.689 118.700 0.030 0.000 2.149 68 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 68 N C 2.377 177.927 175.510 0.067 0.000 1.019 68 N CA 0.870 53.941 53.050 0.034 0.000 0.857 68 N CB -0.101 38.403 38.487 0.029 0.000 0.997 68 N HN 0.426 nan 8.380 nan 0.000 0.426 69 Q N 0.580 120.424 119.800 0.074 0.000 2.050 69 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 69 Q C 2.280 178.342 176.000 0.105 0.000 0.980 69 Q CA 1.336 57.194 55.803 0.092 0.000 0.840 69 Q CB -0.125 28.669 28.738 0.093 0.000 0.898 69 Q HN 0.384 nan 8.270 nan 0.000 0.424 70 A N 1.124 124.005 122.820 0.102 0.000 1.908 70 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 70 A C 2.041 179.709 177.584 0.140 0.000 1.181 70 A CA 1.627 53.733 52.037 0.116 0.000 0.627 70 A CB -0.624 18.440 19.000 0.106 0.000 0.818 70 A HN 0.449 nan 8.150 nan 0.000 0.445 71 M N -1.035 118.646 119.600 0.135 0.000 2.108 71 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 71 M C 1.975 178.425 176.300 0.250 0.000 1.066 71 M CA 1.799 57.220 55.300 0.201 0.000 1.107 71 M CB -0.183 32.459 32.600 0.071 0.000 1.356 71 M HN 0.346 nan 8.290 nan 0.000 0.406 72 Q N -0.125 119.779 119.800 0.173 0.000 2.230 72 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 72 Q C 1.944 178.026 176.000 0.138 0.000 0.963 72 Q CA 1.421 57.327 55.803 0.172 0.000 0.866 72 Q CB -0.475 28.364 28.738 0.169 0.000 0.931 72 Q HN 0.651 nan 8.270 nan 0.000 0.452 73 M N -0.330 119.343 119.600 0.122 0.000 2.086 73 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 73 M C 2.169 178.508 176.300 0.065 0.000 1.067 73 M CA 1.232 56.587 55.300 0.092 0.000 1.116 73 M CB -0.223 32.438 32.600 0.101 0.000 1.348 73 M HN -0.030 nan 8.290 nan 0.000 0.407 74 V N -0.257 119.703 119.914 0.077 0.000 2.379 74 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 74 V C 2.312 178.325 176.094 -0.136 0.000 1.044 74 V CA 1.624 63.907 62.300 -0.028 0.000 1.036 74 V CB -0.823 30.992 31.823 -0.014 0.000 0.664 74 V HN 0.448 nan 8.190 nan 0.000 0.453 75 R N 0.530 121.022 120.500 -0.012 0.000 2.103 75 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 75 R C 2.124 178.414 176.300 -0.018 0.000 1.142 75 R CA 1.816 57.907 56.100 -0.017 0.000 0.960 75 R CB -0.401 30.014 30.300 0.192 0.000 0.858 75 R HN 0.508 nan 8.270 nan 0.000 0.439 76 A N -0.962 121.872 122.820 0.024 0.000 2.168 76 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 76 A C 1.447 179.021 177.584 -0.017 0.000 1.152 76 A CA 1.205 53.254 52.037 0.021 0.000 0.716 76 A CB -0.091 18.935 19.000 0.042 0.000 0.794 76 A HN 0.626 nan 8.150 nan 0.000 0.465 77 G N -1.983 106.787 108.800 -0.050 0.000 2.192 77 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 77 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 77 G C 0.110 174.981 174.900 -0.049 0.000 0.999 77 G CA -0.052 45.009 45.100 -0.064 0.000 0.659 77 G HN 0.353 nan 8.290 nan 0.000 0.503 78 L N 0.206 121.415 121.223 -0.024 0.000 2.452 78 L HA 0.385 4.725 4.340 -0.000 0.000 0.267 78 L C 1.527 178.398 176.870 0.002 0.000 1.188 78 L CA 0.118 54.958 54.840 -0.000 0.000 0.821 78 L CB 0.651 42.730 42.059 0.032 0.000 1.102 78 L HN 0.081 nan 8.230 nan 0.000 0.470 79 K N 1.261 121.677 120.400 0.026 0.000 2.358 79 K HA 0.417 4.737 4.320 -0.000 0.000 0.200 79 K C -0.145 176.515 176.600 0.100 0.000 1.030 79 K CA -0.063 56.247 56.287 0.038 0.000 1.097 79 K CB 1.028 33.542 32.500 0.023 0.000 0.862 79 K HN 0.675 nan 8.250 nan 0.000 0.534 80 A N 1.064 123.971 122.820 0.145 0.000 2.594 80 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 80 A C -1.542 176.175 177.584 0.221 0.000 1.105 80 A CA -0.738 51.431 52.037 0.220 0.000 0.694 80 A CB 1.214 20.452 19.000 0.398 0.000 1.291 80 A HN 0.101 nan 8.150 nan 0.000 0.410 81 I N 0.768 121.481 120.570 0.238 0.000 2.498 81 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 81 I C -1.212 175.083 176.117 0.297 0.000 1.032 81 I CA -0.559 60.875 61.300 0.224 0.000 1.073 81 I CB 1.957 40.051 38.000 0.156 0.000 1.251 81 I HN 0.724 nan 8.210 nan 0.000 0.426 82 Y N 6.826 127.234 120.300 0.179 0.000 2.323 82 Y HA 0.591 5.141 4.550 -0.000 0.000 0.331 82 Y C -1.087 174.887 175.900 0.123 0.000 1.092 82 Y CA -0.722 57.471 58.100 0.155 0.000 1.150 82 Y CB 1.377 39.925 38.460 0.147 0.000 1.200 82 Y HN 0.462 nan 8.280 nan 0.000 0.472 83 L N 6.674 127.530 121.223 -0.612 0.000 2.295 83 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 83 L C -0.536 175.912 176.870 -0.703 0.000 1.018 83 L CA -0.337 54.249 54.840 -0.424 0.000 0.841 83 L CB 0.709 42.636 42.059 -0.220 0.000 1.218 83 L HN 0.715 nan 8.230 nan 0.000 0.424 84 S N 2.702 118.209 115.700 -0.321 0.000 2.499 84 S HA 0.380 4.850 4.470 -0.000 0.000 0.279 84 S C 1.214 175.918 174.600 0.173 0.000 1.219 84 S CA 0.014 58.228 58.200 0.023 0.000 1.062 84 S CB 1.634 65.072 63.200 0.397 0.000 0.978 84 S HN 0.828 nan 8.310 nan 0.000 0.489 85 G N 3.460 112.425 108.800 0.274 0.000 2.421 85 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 85 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 85 G C 1.027 176.168 174.900 0.400 0.000 1.143 85 G CA 0.190 45.500 45.100 0.351 0.000 0.784 85 G HN 0.874 nan 8.290 nan 0.000 0.541 86 W N 1.285 122.721 121.300 0.227 0.000 2.335 86 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 86 W C 2.888 179.475 176.519 0.114 0.000 1.213 86 W CA 1.805 59.247 57.345 0.162 0.000 1.274 86 W CB 0.103 29.640 29.460 0.128 0.000 1.148 86 W HN 0.251 nan 8.180 nan 0.000 0.498 87 Q N -0.607 119.529 119.800 0.561 0.000 2.172 87 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 87 Q C 2.076 178.184 176.000 0.180 0.000 0.964 87 Q CA 1.629 57.693 55.803 0.434 0.000 0.855 87 Q CB -0.526 28.444 28.738 0.387 0.000 0.918 87 Q HN 0.220 nan 8.270 nan 0.000 0.444 88 V N 1.180 121.138 119.914 0.073 0.000 2.332 88 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 88 V C 2.286 178.248 176.094 -0.220 0.000 1.055 88 V CA 1.984 64.190 62.300 -0.157 0.000 1.038 88 V CB -0.877 30.726 31.823 -0.367 0.000 0.651 88 V HN 0.408 nan 8.190 nan 0.000 0.450 89 A N -0.282 122.489 122.820 -0.082 0.000 1.898 89 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 89 A C 2.397 179.974 177.584 -0.013 0.000 1.181 89 A CA 1.986 54.082 52.037 0.098 0.000 0.620 89 A CB -0.721 18.399 19.000 0.199 0.000 0.819 89 A HN 0.569 nan 8.150 nan 0.000 0.442 90 A N -1.557 121.194 122.820 -0.115 0.000 1.930 90 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 90 A C 1.590 179.204 177.584 0.051 0.000 1.175 90 A CA 2.154 54.146 52.037 -0.076 0.000 0.627 90 A CB -0.151 18.865 19.000 0.028 0.000 0.815 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 D N -4.145 116.294 120.400 0.064 0.000 2.557 91 D HA 0.332 4.972 4.640 -0.000 0.000 0.317 91 D C -0.173 176.140 176.300 0.021 0.000 1.403 91 D CA 0.682 54.720 54.000 0.064 0.000 0.886 91 D CB 0.484 41.369 40.800 0.142 0.000 1.363 91 D HN 0.292 nan 8.370 nan 0.000 0.458 92 A N 1.000 123.808 122.820 -0.020 0.000 3.368 92 A HA 0.423 4.743 4.320 -0.000 0.000 0.211 92 A C -0.489 177.024 177.584 -0.119 0.000 1.004 92 A CA -0.701 51.308 52.037 -0.047 0.000 1.059 92 A CB -0.645 18.347 19.000 -0.013 0.000 1.298 92 A HN 0.208 nan 8.150 nan 0.000 0.613 93 N N -1.581 117.044 118.700 -0.125 0.000 2.457 93 N HA 0.506 5.246 4.740 -0.000 0.000 0.290 93 N C 0.589 176.062 175.510 -0.062 0.000 1.232 93 N CA 0.025 52.979 53.050 -0.160 0.000 0.852 93 N CB 0.728 39.096 38.487 -0.198 0.000 1.313 93 N HN -0.043 nan 8.380 nan 0.000 0.522 94 T N -4.279 110.255 114.554 -0.035 0.000 3.148 94 T HA 0.211 4.561 4.350 -0.000 0.000 0.253 94 T C 1.167 175.885 174.700 0.031 0.000 1.134 94 T CA 0.273 62.368 62.100 -0.008 0.000 1.051 94 T CB -0.397 68.461 68.868 -0.016 0.000 0.959 94 T HN 0.651 nan 8.240 nan 0.000 0.525 95 A N 0.981 123.846 122.820 0.074 0.000 2.308 95 A HA 0.548 4.868 4.320 -0.000 0.000 0.217 95 A C 1.270 178.857 177.584 0.005 0.000 1.216 95 A CA 0.019 52.106 52.037 0.083 0.000 0.864 95 A CB -0.336 18.800 19.000 0.226 0.000 0.902 95 A HN 0.393 nan 8.150 nan 0.000 0.499 96 S N -1.248 114.438 115.700 -0.024 0.000 3.631 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.366 96 S C 0.183 174.721 174.600 -0.104 0.000 0.993 96 S CA 0.629 58.797 58.200 -0.054 0.000 1.167 96 S CB -1.968 61.209 63.200 -0.037 0.000 0.909 96 S HN 1.775 nan 8.310 nan 0.000 0.478 97 A N 0.426 123.136 122.820 -0.183 0.000 2.515 97 A HA 0.868 5.188 4.320 -0.000 0.000 0.296 97 A C -0.403 176.948 177.584 -0.389 0.000 1.094 97 A CA -0.746 51.077 52.037 -0.357 0.000 0.718 97 A CB 1.358 19.956 19.000 -0.671 0.000 1.307 97 A HN 0.523 nan 8.150 nan 0.000 0.408 98 M N 1.739 121.124 119.600 -0.359 0.000 2.144 98 M HA 0.635 5.115 4.480 -0.000 0.000 0.356 98 M C -1.995 174.121 176.300 -0.307 0.000 1.217 98 M CA -0.028 55.130 55.300 -0.238 0.000 1.087 98 M CB 0.345 32.884 32.600 -0.102 0.000 1.609 98 M HN 0.650 nan 8.290 nan 0.000 0.467 99 Y N 5.250 125.512 120.300 -0.063 0.000 2.536 99 Y HA 0.648 5.198 4.550 -0.000 0.000 0.347 99 Y C -2.193 173.583 175.900 -0.208 0.000 1.000 99 Y CA -2.349 55.703 58.100 -0.081 0.000 1.051 99 Y CB 1.123 39.576 38.460 -0.012 0.000 1.259 99 Y HN 0.565 nan 8.280 nan 0.000 0.468 100 P HA -0.002 nan 4.420 nan 0.000 0.274 100 P C -0.557 176.591 177.300 -0.254 0.000 1.260 100 P CA -0.159 62.824 63.100 -0.196 0.000 0.793 100 P CB 0.934 32.588 31.700 -0.078 0.000 1.048 101 D N 0.177 120.357 120.400 -0.366 0.000 2.558 101 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 101 D C 0.078 176.305 176.300 -0.122 0.000 1.143 101 D CA 0.291 54.132 54.000 -0.264 0.000 1.010 101 D CB -0.533 40.110 40.800 -0.261 0.000 1.068 101 D HN 0.195 nan 8.370 nan 0.000 0.511 102 Q N 0.781 120.487 119.800 -0.157 0.000 2.063 102 Q HA 0.153 4.493 4.340 -0.000 0.000 0.245 102 Q C -0.262 175.577 176.000 -0.269 0.000 0.828 102 Q CA -0.356 55.339 55.803 -0.180 0.000 1.089 102 Q CB 0.640 29.289 28.738 -0.149 0.000 1.232 102 Q HN 0.194 nan 8.270 nan 0.000 0.445 103 S N 0.795 116.281 115.700 -0.356 0.000 3.550 103 S HA -0.183 4.287 4.470 -0.000 0.000 0.372 103 S C 0.684 175.028 174.600 -0.425 0.000 0.966 103 S CA 0.459 58.341 58.200 -0.531 0.000 1.229 103 S CB -1.213 61.610 63.200 -0.628 0.000 0.917 103 S HN 0.504 nan 8.310 nan 0.000 0.496 104 L N -0.724 120.209 121.223 -0.484 0.000 2.463 104 L HA 0.197 4.537 4.340 -0.000 0.000 0.219 104 L C 1.152 177.726 176.870 -0.494 0.000 1.088 104 L CA 0.167 54.660 54.840 -0.578 0.000 0.849 104 L CB -0.015 41.449 42.059 -0.991 0.000 1.012 104 L HN 0.718 nan 8.230 nan 0.000 0.468 105 Y N -0.662 119.535 120.300 -0.173 0.000 2.298 105 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 105 Y C -2.357 173.577 175.900 0.056 0.000 1.293 105 Y CA -3.268 54.868 58.100 0.060 0.000 1.388 105 Y CB -1.164 37.408 38.460 0.187 0.000 1.309 105 Y HN -0.195 nan 8.280 nan 0.000 0.544 106 P HA 0.136 nan 4.420 nan 0.000 0.271 106 P C 0.021 177.275 177.300 -0.077 0.000 1.216 106 P CA 0.153 63.295 63.100 0.070 0.000 0.776 106 P CB 1.274 33.005 31.700 0.051 0.000 0.881 107 A N 3.360 125.949 122.820 -0.384 0.000 2.131 107 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 107 A C 1.635 178.882 177.584 -0.562 0.000 1.158 107 A CA 1.622 53.097 52.037 -0.936 0.000 0.665 107 A CB -1.119 17.423 19.000 -0.763 0.000 0.795 107 A HN 0.701 nan 8.150 nan 0.000 0.460 108 N N 0.265 118.789 118.700 -0.293 0.000 2.467 108 N HA 0.130 4.870 4.740 -0.000 0.000 0.184 108 N C 1.357 176.741 175.510 -0.209 0.000 1.106 108 N CA 1.141 54.045 53.050 -0.242 0.000 0.892 108 N CB -0.526 37.866 38.487 -0.159 0.000 0.969 108 N HN 0.304 nan 8.380 nan 0.000 0.454 109 A N 0.808 123.544 122.820 -0.141 0.000 1.898 109 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 109 A C 2.340 179.816 177.584 -0.179 0.000 1.181 109 A CA 1.547 53.490 52.037 -0.156 0.000 0.620 109 A CB -1.379 17.475 19.000 -0.244 0.000 0.819 109 A HN 0.405 nan 8.150 nan 0.000 0.442 110 G N 0.184 108.894 108.800 -0.149 0.000 2.459 110 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 110 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 110 G C -0.278 174.533 174.900 -0.148 0.000 1.183 110 G CA 1.308 46.374 45.100 -0.056 0.000 0.776 110 G HN 0.489 nan 8.290 nan 0.000 0.552 111 P HA -0.036 nan 4.420 nan 0.000 0.216 111 P C 1.799 179.017 177.300 -0.137 0.000 1.150 111 P CA 1.024 63.854 63.100 -0.450 0.000 0.837 111 P CB 0.076 31.418 31.700 -0.597 0.000 0.786 112 E N -0.599 119.519 120.200 -0.136 0.000 2.085 112 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 112 E C 1.911 178.493 176.600 -0.029 0.000 0.994 112 E CA 0.989 57.346 56.400 -0.071 0.000 0.801 112 E CB -1.014 28.640 29.700 -0.077 0.000 0.743 112 E HN 0.206 nan 8.360 nan 0.000 0.453 113 L N 0.704 121.912 121.223 -0.024 0.000 2.109 113 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 113 L C 2.164 179.065 176.870 0.050 0.000 1.086 113 L CA 1.794 56.640 54.840 0.009 0.000 0.760 113 L CB -0.639 41.422 42.059 0.004 0.000 0.910 113 L HN 0.022 nan 8.230 nan 0.000 0.437 114 A N -0.310 122.567 122.820 0.096 0.000 1.902 114 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 114 A C 2.443 180.083 177.584 0.093 0.000 1.181 114 A CA 2.007 54.119 52.037 0.126 0.000 0.623 114 A CB -0.638 18.508 19.000 0.244 0.000 0.818 114 A HN 0.523 nan 8.150 nan 0.000 0.443 115 K N -0.346 120.093 120.400 0.066 0.000 2.032 115 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 115 K C 2.275 178.907 176.600 0.053 0.000 1.048 115 K CA 1.576 57.895 56.287 0.054 0.000 0.927 115 K CB -0.221 32.295 32.500 0.027 0.000 0.712 115 K HN 0.453 nan 8.250 nan 0.000 0.441 116 R N 0.388 120.910 120.500 0.038 0.000 2.096 116 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 116 R C 2.432 178.758 176.300 0.044 0.000 1.139 116 R CA 2.004 58.123 56.100 0.032 0.000 0.952 116 R CB -0.506 29.806 30.300 0.020 0.000 0.854 116 R HN 0.296 nan 8.270 nan 0.000 0.436 117 I N 1.081 121.686 120.570 0.057 0.000 2.179 117 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 117 I C 1.954 178.124 176.117 0.088 0.000 1.088 117 I CA 1.138 62.479 61.300 0.069 0.000 1.357 117 I CB -0.404 37.643 38.000 0.078 0.000 1.051 117 I HN 0.187 nan 8.210 nan 0.000 0.409 118 N N 0.860 119.629 118.700 0.116 0.000 2.223 118 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 118 N C 1.854 177.462 175.510 0.163 0.000 1.016 118 N CA 1.073 54.229 53.050 0.177 0.000 0.863 118 N CB -0.186 38.414 38.487 0.188 0.000 0.983 118 N HN 0.365 nan 8.380 nan 0.000 0.429 119 R N -0.176 120.382 120.500 0.098 0.000 2.115 119 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 119 R C 1.821 178.129 176.300 0.015 0.000 1.100 119 R CA 0.950 57.091 56.100 0.069 0.000 0.980 119 R CB -0.805 29.524 30.300 0.049 0.000 0.875 119 R HN 0.209 nan 8.270 nan 0.000 0.445 120 T N 2.391 116.944 114.554 -0.001 0.000 2.737 120 T HA -0.037 4.313 4.350 -0.000 0.000 0.265 120 T C 2.088 176.704 174.700 -0.140 0.000 1.038 120 T CA 0.985 63.051 62.100 -0.058 0.000 1.144 120 T CB -0.197 68.653 68.868 -0.031 0.000 0.866 120 T HN 0.110 nan 8.240 nan 0.000 0.434 121 L N 0.888 122.053 121.223 -0.095 0.000 2.079 121 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 121 L C 2.902 179.531 176.870 -0.401 0.000 1.081 121 L CA 1.419 56.130 54.840 -0.214 0.000 0.752 121 L CB -0.621 41.362 42.059 -0.128 0.000 0.896 121 L HN 0.323 nan 8.230 nan 0.000 0.433 122 Q N 0.326 120.042 119.800 -0.139 0.000 2.061 122 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 122 Q C 2.331 178.213 176.000 -0.198 0.000 0.984 122 Q CA 1.829 57.633 55.803 0.003 0.000 0.846 122 Q CB 0.014 28.860 28.738 0.179 0.000 0.902 122 Q HN 0.196 nan 8.270 nan 0.000 0.421 123 R N 0.069 120.426 120.500 -0.239 0.000 2.092 123 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 123 R C 1.967 177.975 176.300 -0.488 0.000 1.119 123 R CA 1.525 57.424 56.100 -0.335 0.000 0.970 123 R CB -0.684 29.488 30.300 -0.213 0.000 0.864 123 R HN 0.378 nan 8.270 nan 0.000 0.440 124 A N 0.324 122.761 122.820 -0.638 0.000 1.865 124 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 124 A C 1.995 178.917 177.584 -1.103 0.000 1.191 124 A CA 2.054 53.454 52.037 -1.062 0.000 0.623 124 A CB -1.049 16.891 19.000 -1.766 0.000 0.826 124 A HN 0.551 nan 8.150 nan 0.000 0.444 125 D N -1.097 118.702 120.400 -1.001 0.000 2.149 125 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 125 D C 2.101 178.264 176.300 -0.229 0.000 0.990 125 D CA 1.741 55.495 54.000 -0.410 0.000 0.839 125 D CB -0.135 40.586 40.800 -0.131 0.000 0.948 125 D HN 0.613 nan 8.370 nan 0.000 0.460 126 Q N -0.391 119.212 119.800 -0.328 0.000 2.084 126 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 126 Q C 2.382 178.177 176.000 -0.342 0.000 0.978 126 Q CA 1.147 56.720 55.803 -0.382 0.000 0.844 126 Q CB -0.024 28.242 28.738 -0.786 0.000 0.898 126 Q HN 0.464 nan 8.270 nan 0.000 0.426 127 I N 0.627 120.971 120.570 -0.377 0.000 2.142 127 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 127 I C 2.090 178.173 176.117 -0.057 0.000 1.078 127 I CA 1.350 62.543 61.300 -0.179 0.000 1.343 127 I CB -0.240 37.641 38.000 -0.199 0.000 1.046 127 I HN 0.234 nan 8.210 nan 0.000 0.405 128 E N 0.148 120.306 120.200 -0.070 0.000 2.106 128 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 128 E C 2.157 178.790 176.600 0.055 0.000 0.984 128 E CA 1.682 58.104 56.400 0.037 0.000 0.806 128 E CB -0.145 29.643 29.700 0.146 0.000 0.750 128 E HN 0.462 nan 8.360 nan 0.000 0.458 129 T N 1.141 115.721 114.554 0.043 0.000 2.684 129 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 129 T C 2.020 176.758 174.700 0.063 0.000 1.036 129 T CA 1.476 63.612 62.100 0.061 0.000 1.148 129 T CB -0.254 68.649 68.868 0.058 0.000 0.863 129 T HN 0.258 nan 8.240 nan 0.000 0.436 130 A N 1.260 124.128 122.820 0.081 0.000 1.972 130 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 130 A C 2.130 179.750 177.584 0.059 0.000 1.169 130 A CA 1.519 53.612 52.037 0.094 0.000 0.635 130 A CB -0.507 18.606 19.000 0.188 0.000 0.810 130 A HN 0.582 nan 8.150 nan 0.000 0.446 131 E N -1.441 118.791 120.200 0.054 0.000 2.268 131 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 131 E C 1.301 177.924 176.600 0.038 0.000 0.995 131 E CA 0.420 56.846 56.400 0.042 0.000 0.836 131 E CB -0.241 29.484 29.700 0.041 0.000 0.763 131 E HN 0.766 nan 8.360 nan 0.000 0.491 132 G N 1.430 110.256 108.800 0.043 0.000 2.153 132 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 132 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 132 G C 0.536 175.458 174.900 0.036 0.000 0.994 132 G CA 0.654 45.777 45.100 0.038 0.000 0.698 132 G HN 0.239 nan 8.290 nan 0.000 0.521 133 K N 0.319 120.744 120.400 0.041 0.000 2.514 133 K HA 0.463 4.783 4.320 -0.000 0.000 0.207 133 K C 1.262 177.888 176.600 0.044 0.000 1.035 133 K CA 0.113 56.423 56.287 0.038 0.000 1.113 133 K CB 0.724 33.245 32.500 0.036 0.000 0.846 133 K HN 1.443 nan 8.250 nan 0.000 0.491 134 G N 1.605 110.436 108.800 0.051 0.000 2.829 134 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.628 134 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.628 134 G C -0.472 174.474 174.900 0.077 0.000 1.412 134 G CA -0.938 44.196 45.100 0.057 0.000 0.864 134 G HN 0.136 nan 8.290 nan 0.000 0.544 135 L N 0.313 121.583 121.223 0.078 0.000 2.418 135 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 135 L C 1.993 178.887 176.870 0.041 0.000 1.143 135 L CA 0.035 54.937 54.840 0.103 0.000 0.809 135 L CB 1.514 43.616 42.059 0.071 0.000 1.124 135 L HN 0.969 nan 8.230 nan 0.000 0.456 136 S N 0.305 116.038 115.700 0.055 0.000 2.593 136 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 136 S C 0.223 174.731 174.600 -0.154 0.000 0.966 136 S CA -0.102 58.094 58.200 -0.006 0.000 0.914 136 S CB -0.341 62.910 63.200 0.085 0.000 0.776 136 S HN 0.476 nan 8.310 nan 0.000 0.523 137 V N -2.718 117.020 119.914 -0.292 0.000 3.181 137 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 137 V C 0.003 175.923 176.094 -0.290 0.000 1.214 137 V CA -0.893 61.163 62.300 -0.406 0.000 1.053 137 V CB 1.124 32.441 31.823 -0.845 0.000 1.069 137 V HN -0.062 nan 8.190 nan 0.000 0.441 138 D N 0.691 120.956 120.400 -0.225 0.000 2.104 138 D HA 0.063 4.703 4.640 -0.000 0.000 0.194 138 D C 0.888 177.119 176.300 -0.116 0.000 0.994 138 D CA 2.514 56.436 54.000 -0.129 0.000 0.830 138 D CB 0.142 40.888 40.800 -0.089 0.000 0.959 138 D HN 0.898 nan 8.370 nan 0.000 0.452 139 T N -2.436 112.008 114.554 -0.184 0.000 2.942 139 T HA 0.206 4.556 4.350 -0.000 0.000 0.327 139 T C -0.800 173.720 174.700 -0.300 0.000 1.360 139 T CA -0.703 61.326 62.100 -0.119 0.000 1.055 139 T CB 0.103 69.010 68.868 0.065 0.000 1.261 139 T HN 0.000 nan 8.240 nan 0.000 0.485 140 W N 2.002 123.197 121.300 -0.176 0.000 2.519 140 W HA 0.246 4.906 4.660 -0.000 0.000 0.266 140 W C 0.549 176.822 176.519 -0.409 0.000 1.253 140 W CA -0.286 56.844 57.345 -0.360 0.000 1.274 140 W CB 0.027 29.145 29.460 -0.570 0.000 1.114 140 W HN 0.530 nan 8.180 nan 0.000 0.596 141 F N 1.135 121.198 119.950 0.188 0.000 2.752 141 F HA 0.393 4.920 4.527 -0.000 0.000 0.332 141 F C 1.023 176.878 175.800 0.091 0.000 1.188 141 F CA -1.256 56.826 58.000 0.136 0.000 1.296 141 F CB -1.229 37.838 39.000 0.112 0.000 1.526 141 F HN -0.283 nan 8.300 nan 0.000 0.576 142 A N 2.422 125.339 122.820 0.162 0.000 2.498 142 A HA 0.371 4.691 4.320 -0.000 0.000 0.239 142 A C -2.080 175.597 177.584 0.155 0.000 1.068 142 A CA -1.134 50.980 52.037 0.127 0.000 0.766 142 A CB -0.339 18.715 19.000 0.090 0.000 1.003 142 A HN 0.166 nan 8.150 nan 0.000 0.497 143 P HA 0.293 nan 4.420 nan 0.000 0.275 143 P C -0.750 176.609 177.300 0.100 0.000 1.228 143 P CA 0.198 63.366 63.100 0.113 0.000 0.786 143 P CB 0.567 32.320 31.700 0.088 0.000 0.927 144 I N 2.021 122.629 120.570 0.063 0.000 2.321 144 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 144 I C 0.029 176.111 176.117 -0.060 0.000 0.998 144 I CA -0.972 60.346 61.300 0.031 0.000 1.227 144 I CB 1.612 39.623 38.000 0.018 0.000 1.368 144 I HN -0.044 nan 8.210 nan 0.000 0.466 145 V N 6.380 126.258 119.914 -0.059 0.000 2.350 145 V HA 0.608 4.728 4.120 -0.000 0.000 0.276 145 V C 0.429 176.408 176.094 -0.192 0.000 1.028 145 V CA -0.291 61.917 62.300 -0.154 0.000 0.860 145 V CB 1.138 32.788 31.823 -0.289 0.000 0.990 145 V HN 0.845 nan 8.190 nan 0.000 0.453 146 A N 3.717 126.310 122.820 -0.379 0.000 2.337 146 A HA 0.718 5.038 4.320 -0.000 0.000 0.331 146 A C -0.702 176.461 177.584 -0.702 0.000 1.137 146 A CA -0.604 51.053 52.037 -0.634 0.000 0.807 146 A CB 1.355 19.664 19.000 -1.153 0.000 1.250 146 A HN 0.682 nan 8.150 nan 0.000 0.468 147 D N 1.345 121.374 120.400 -0.618 0.000 2.317 147 D HA 0.531 5.171 4.640 -0.000 0.000 0.234 147 D C 0.440 176.570 176.300 -0.282 0.000 1.112 147 D CA 0.292 53.845 54.000 -0.745 0.000 0.840 147 D CB 1.484 42.140 40.800 -0.240 0.000 1.078 147 D HN 0.467 nan 8.370 nan 0.000 0.486 148 A N 4.089 126.634 122.820 -0.458 0.000 2.465 148 A HA 0.216 4.536 4.320 -0.000 0.000 0.255 148 A C 1.012 178.533 177.584 -0.105 0.000 1.274 148 A CA 0.079 52.008 52.037 -0.179 0.000 0.920 148 A CB -0.238 18.318 19.000 -0.740 0.000 1.033 148 A HN 0.765 nan 8.150 nan 0.000 0.516 149 E N -1.381 118.738 120.200 -0.135 0.000 3.289 149 E HA -0.357 3.993 4.350 -0.000 0.000 0.386 149 E C 1.035 177.576 176.600 -0.098 0.000 1.526 149 E CA 1.131 57.462 56.400 -0.116 0.000 1.519 149 E CB -1.395 28.131 29.700 -0.290 0.000 1.657 149 E HN 0.863 nan 8.360 nan 0.000 0.479 150 A N 0.915 123.617 122.820 -0.196 0.000 2.415 150 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 150 A C 1.397 179.016 177.584 0.058 0.000 1.299 150 A CA 1.393 53.386 52.037 -0.074 0.000 0.899 150 A CB 0.115 19.011 19.000 -0.172 0.000 0.997 150 A HN 1.160 nan 8.150 nan 0.000 0.506 151 G N -1.816 107.086 108.800 0.170 0.000 2.199 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 151 G C 0.496 175.607 174.900 0.352 0.000 0.982 151 G CA 0.072 45.409 45.100 0.395 0.000 0.632 151 G HN 1.017 nan 8.290 nan 0.000 0.529 152 F N -1.388 118.588 119.950 0.044 0.000 2.988 152 F HA -0.031 4.496 4.527 -0.000 0.000 0.287 152 F C 1.837 177.636 175.800 -0.001 0.000 0.781 152 F CA 2.345 60.337 58.000 -0.013 0.000 1.221 152 F CB -1.354 37.629 39.000 -0.028 0.000 1.392 152 F HN 1.722 nan 8.300 nan 0.000 0.425 153 G N -1.262 107.595 108.800 0.094 0.000 2.011 153 G HA2 0.413 4.373 3.960 -0.000 0.000 0.054 153 G HA3 0.413 4.373 3.960 -0.000 0.000 0.054 153 G C 0.303 175.235 174.900 0.053 0.000 0.853 153 G CA -0.001 45.136 45.100 0.062 0.000 1.135 153 G HN 0.826 nan 8.290 nan 0.000 0.372 154 G N 0.118 108.951 108.800 0.055 0.000 2.642 154 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 154 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 154 G C -1.404 173.517 174.900 0.034 0.000 1.345 154 G CA -0.198 44.922 45.100 0.033 0.000 1.043 154 G HN 0.357 nan 8.290 nan 0.000 0.528 155 P HA -0.015 nan 4.420 nan 0.000 0.220 155 P C 1.975 179.285 177.300 0.017 0.000 1.148 155 P CA 0.700 63.786 63.100 -0.024 0.000 0.803 155 P CB 0.152 31.809 31.700 -0.070 0.000 0.782 156 L N -0.725 120.508 121.223 0.016 0.000 2.156 156 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 156 L C 1.848 178.811 176.870 0.156 0.000 1.095 156 L CA 1.285 56.161 54.840 0.060 0.000 0.770 156 L CB -0.781 41.283 42.059 0.009 0.000 0.914 156 L HN 0.019 nan 8.230 nan 0.000 0.439 157 D N 0.419 120.894 120.400 0.125 0.000 2.149 157 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 157 D C 2.230 178.655 176.300 0.208 0.000 0.972 157 D CA 1.384 55.476 54.000 0.154 0.000 0.835 157 D CB 0.179 41.075 40.800 0.160 0.000 0.966 157 D HN 0.293 nan 8.370 nan 0.000 0.476 158 A N 1.051 123.993 122.820 0.203 0.000 1.877 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 158 A C 2.077 179.783 177.584 0.204 0.000 1.186 158 A CA 0.986 53.165 52.037 0.237 0.000 0.620 158 A CB -1.072 17.924 19.000 -0.007 0.000 0.822 158 A HN 0.219 nan 8.150 nan 0.000 0.443 159 F N 0.979 120.920 119.950 -0.014 0.000 2.091 159 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 159 F C 2.311 178.117 175.800 0.010 0.000 1.103 159 F CA 2.319 60.301 58.000 -0.030 0.000 1.228 159 F CB -0.048 38.916 39.000 -0.059 0.000 0.984 159 F HN 0.235 nan 8.300 nan 0.000 0.477 160 E N 0.316 120.572 120.200 0.094 0.000 2.072 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 160 E C 2.480 179.032 176.600 -0.080 0.000 0.985 160 E CA 1.365 57.737 56.400 -0.047 0.000 0.801 160 E CB -0.702 29.018 29.700 0.033 0.000 0.750 160 E HN 0.575 nan 8.360 nan 0.000 0.452 161 I N 0.416 120.994 120.570 0.014 0.000 2.394 161 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 161 I C 2.363 178.514 176.117 0.057 0.000 1.136 161 I CA 0.691 61.976 61.300 -0.025 0.000 1.425 161 I CB 0.079 38.114 38.000 0.058 0.000 1.079 161 I HN 0.070 nan 8.210 nan 0.000 0.425 162 M N 1.040 120.744 119.600 0.172 0.000 2.086 162 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 162 M C 2.068 178.355 176.300 -0.022 0.000 1.067 162 M CA 1.948 57.358 55.300 0.182 0.000 1.116 162 M CB -0.369 32.332 32.600 0.169 0.000 1.348 162 M HN -0.034 nan 8.290 nan 0.000 0.407 163 K N -0.370 119.909 120.400 -0.201 0.000 2.063 163 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 163 K C 2.009 178.478 176.600 -0.219 0.000 1.048 163 K CA 1.476 57.591 56.287 -0.286 0.000 0.928 163 K CB -0.496 31.768 32.500 -0.392 0.000 0.713 163 K HN 0.475 nan 8.250 nan 0.000 0.442 164 A N 0.645 123.353 122.820 -0.185 0.000 1.902 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 164 A C 1.894 179.387 177.584 -0.152 0.000 1.181 164 A CA 1.324 53.244 52.037 -0.196 0.000 0.623 164 A CB -0.691 18.153 19.000 -0.260 0.000 0.818 164 A HN 0.257 nan 8.150 nan 0.000 0.443 165 Y N -0.151 120.085 120.300 -0.107 0.000 2.293 165 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 165 Y C 2.159 178.000 175.900 -0.098 0.000 1.137 165 Y CA 0.731 58.779 58.100 -0.088 0.000 1.202 165 Y CB -0.360 38.056 38.460 -0.073 0.000 0.990 165 Y HN 0.251 nan 8.280 nan 0.000 0.537 166 I N -0.372 120.202 120.570 0.006 0.000 2.202 166 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 166 I C 2.096 178.117 176.117 -0.161 0.000 1.091 166 I CA 1.473 62.705 61.300 -0.112 0.000 1.368 166 I CB -0.355 37.498 38.000 -0.244 0.000 1.058 166 I HN 0.175 nan 8.210 nan 0.000 0.410 167 E N 0.910 120.968 120.200 -0.236 0.000 2.118 167 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 167 E C 2.157 178.770 176.600 0.021 0.000 0.992 167 E CA 1.376 57.709 56.400 -0.112 0.000 0.804 167 E CB -0.214 29.427 29.700 -0.099 0.000 0.741 167 E HN 0.524 nan 8.360 nan 0.000 0.458 168 A N 0.025 122.856 122.820 0.018 0.000 2.168 168 A HA 0.173 4.493 4.320 -0.000 0.000 0.215 168 A C 1.753 179.389 177.584 0.087 0.000 1.152 168 A CA 0.959 53.031 52.037 0.058 0.000 0.716 168 A CB -0.277 18.765 19.000 0.070 0.000 0.794 168 A HN 0.359 nan 8.150 nan 0.000 0.465 169 G N -2.134 106.714 108.800 0.081 0.000 2.131 169 G HA2 0.149 4.109 3.960 -0.000 0.000 0.223 169 G HA3 0.149 4.109 3.960 -0.000 0.000 0.223 169 G C 0.358 175.302 174.900 0.073 0.000 0.990 169 G CA 0.224 45.371 45.100 0.079 0.000 0.671 169 G HN 1.517 nan 8.290 nan 0.000 0.521 170 A N -0.256 122.604 122.820 0.068 0.000 2.425 170 A HA 0.794 5.114 4.320 -0.000 0.000 0.242 170 A C 1.567 179.145 177.584 -0.010 0.000 1.077 170 A CA 0.996 53.032 52.037 -0.002 0.000 0.781 170 A CB 0.660 19.587 19.000 -0.122 0.000 1.020 170 A HN 1.749 nan 8.150 nan 0.000 0.494 171 A N 1.412 124.216 122.820 -0.026 0.000 2.044 171 A HA 0.533 4.853 4.320 -0.000 0.000 0.213 171 A C 1.067 178.633 177.584 -0.031 0.000 1.169 171 A CA 1.109 53.140 52.037 -0.009 0.000 0.724 171 A CB -0.133 18.874 19.000 0.011 0.000 0.840 171 A HN 1.975 nan 8.150 nan 0.000 0.463 172 G N -1.448 107.300 108.800 -0.087 0.000 2.742 172 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 172 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 172 G C -1.724 173.086 174.900 -0.151 0.000 1.436 172 G CA -0.259 44.793 45.100 -0.080 0.000 0.928 172 G HN 0.434 nan 8.290 nan 0.000 0.520 173 V N 1.624 121.494 119.914 -0.073 0.000 2.686 173 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 173 V C -0.600 175.489 176.094 -0.008 0.000 1.065 173 V CA -1.042 61.149 62.300 -0.181 0.000 0.894 173 V CB 1.761 33.491 31.823 -0.155 0.000 1.004 173 V HN 1.152 nan 8.190 nan 0.000 0.424 174 H N 2.008 120.991 119.070 -0.144 0.000 2.472 174 H HA 0.834 5.390 4.556 -0.000 0.000 0.338 174 H C -1.742 173.440 175.328 -0.244 0.000 1.133 174 H CA -1.078 54.990 56.048 0.034 0.000 1.216 174 H CB 1.418 31.370 29.762 0.316 0.000 1.497 174 H HN 0.384 nan 8.280 nan 0.000 0.500 175 F N 1.111 121.246 119.950 0.308 0.000 2.556 175 F HA 0.289 4.816 4.527 -0.000 0.000 0.314 175 F C -0.216 175.731 175.800 0.246 0.000 1.106 175 F CA -0.901 57.239 58.000 0.235 0.000 0.911 175 F CB 2.274 41.384 39.000 0.183 0.000 1.190 175 F HN 0.799 nan 8.300 nan 0.000 0.448 176 E N 0.920 121.256 120.200 0.227 0.000 2.244 176 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 176 E C -1.066 175.220 176.600 -0.523 0.000 0.914 176 E CA -0.817 55.472 56.400 -0.185 0.000 0.794 176 E CB 1.980 31.549 29.700 -0.219 0.000 1.210 176 E HN 0.604 nan 8.360 nan 0.000 0.414 177 D N 2.049 121.904 120.400 -0.909 0.000 2.663 177 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 177 D C -0.265 175.848 176.300 -0.312 0.000 1.218 177 D CA -0.020 53.520 54.000 -0.768 0.000 0.846 177 D CB -0.067 40.381 40.800 -0.587 0.000 1.014 177 D HN 0.321 nan 8.370 nan 0.000 0.476 178 Q N -0.264 119.386 119.800 -0.251 0.000 2.205 178 Q HA 0.358 4.698 4.340 -0.000 0.000 0.249 178 Q C -0.464 175.446 176.000 -0.149 0.000 0.948 178 Q CA -1.344 54.344 55.803 -0.192 0.000 0.895 178 Q CB 1.896 30.518 28.738 -0.194 0.000 1.249 178 Q HN 0.221 nan 8.270 nan 0.000 0.458 179 L N 1.537 122.668 121.223 -0.153 0.000 2.500 179 L HA 0.103 4.442 4.340 -0.000 0.000 0.272 179 L C 0.705 177.499 176.870 -0.127 0.000 1.149 179 L CA 0.682 55.450 54.840 -0.120 0.000 0.897 179 L CB 0.387 42.361 42.059 -0.142 0.000 1.178 179 L HN 0.847 nan 8.230 nan 0.000 0.473 180 A N 3.204 125.957 122.820 -0.111 0.000 1.933 180 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 180 A C 2.094 179.581 177.584 -0.161 0.000 1.175 180 A CA 1.819 53.756 52.037 -0.168 0.000 0.628 180 A CB -0.802 18.110 19.000 -0.147 0.000 0.814 180 A HN 0.972 nan 8.150 nan 0.000 0.444 181 S N -1.028 114.616 115.700 -0.093 0.000 2.555 181 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 181 S C 0.802 175.361 174.600 -0.068 0.000 0.978 181 S CA 1.012 59.172 58.200 -0.068 0.000 0.934 181 S CB 0.010 63.202 63.200 -0.015 0.000 0.766 181 S HN 0.509 nan 8.310 nan 0.000 0.533 182 E N 0.769 120.915 120.200 -0.090 0.000 2.734 182 E HA 0.223 4.573 4.350 -0.000 0.000 0.211 182 E C -0.225 176.296 176.600 -0.131 0.000 0.991 182 E CA -0.234 56.110 56.400 -0.094 0.000 1.065 182 E CB 0.320 29.964 29.700 -0.093 0.000 1.047 182 E HN 0.397 nan 8.360 nan 0.000 0.470 183 K N 2.299 122.602 120.400 -0.162 0.000 2.524 183 K HA -0.052 4.268 4.320 -0.000 0.000 0.279 183 K C -0.131 176.384 176.600 -0.142 0.000 0.993 183 K CA 0.686 56.866 56.287 -0.179 0.000 1.030 183 K CB 0.459 32.811 32.500 -0.247 0.000 0.891 183 K HN -0.200 nan 8.250 nan 0.000 0.488 184 K N 2.392 122.721 120.400 -0.119 0.000 2.435 184 K HA 0.144 4.463 4.320 -0.000 0.000 0.251 184 K C -0.592 175.985 176.600 -0.039 0.000 0.954 184 K CA -0.682 55.562 56.287 -0.072 0.000 0.820 184 K CB 1.465 33.926 32.500 -0.065 0.000 1.292 184 K HN 0.814 nan 8.250 nan 0.000 0.436 185 C N 1.589 120.916 119.300 0.044 0.000 2.502 185 C HA 0.027 4.487 4.460 -0.000 0.000 0.404 185 C C 2.198 177.167 174.990 -0.035 0.000 1.409 185 C CA 0.966 60.055 59.018 0.118 0.000 1.648 185 C CB -0.971 26.950 27.740 0.302 0.000 2.571 185 C HN 0.958 nan 8.230 nan 0.000 0.601 186 G N 2.709 111.411 108.800 -0.162 0.000 2.485 186 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.221 186 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.221 186 G C 0.947 175.562 174.900 -0.475 0.000 1.115 186 G CA 1.243 46.104 45.100 -0.398 0.000 0.751 186 G HN 0.995 nan 8.290 nan 0.000 0.567 187 H N -1.096 117.966 119.070 -0.013 0.000 2.542 187 H HA 0.452 5.008 4.556 -0.000 0.000 0.283 187 H C 0.475 175.811 175.328 0.013 0.000 1.059 187 H CA -0.622 55.419 56.048 -0.013 0.000 1.162 187 H CB 0.428 30.149 29.762 -0.068 0.000 1.539 187 H HN 0.160 nan 8.280 nan 0.000 0.543 188 L N 0.288 121.549 121.223 0.064 0.000 2.375 188 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 188 L C 1.216 178.093 176.870 0.012 0.000 1.058 188 L CA -0.889 53.983 54.840 0.052 0.000 0.803 188 L CB 1.238 43.327 42.059 0.050 0.000 1.212 188 L HN 0.287 nan 8.230 nan 0.000 0.451 189 G N -0.637 108.171 108.800 0.014 0.000 2.611 189 G HA2 0.395 4.355 3.960 -0.000 0.000 0.273 189 G HA3 0.395 4.355 3.960 -0.000 0.000 0.273 189 G C 0.719 175.607 174.900 -0.020 0.000 1.305 189 G CA 0.128 45.225 45.100 -0.005 0.000 1.010 189 G HN 1.026 nan 8.290 nan 0.000 0.509 190 G N -1.406 107.379 108.800 -0.026 0.000 2.198 190 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 190 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 190 G C 0.390 175.242 174.900 -0.079 0.000 1.025 190 G CA 0.692 45.770 45.100 -0.036 0.000 0.769 190 G HN 0.704 nan 8.290 nan 0.000 0.507 191 K N -0.313 120.028 120.400 -0.098 0.000 2.270 191 K HA 0.514 4.834 4.320 -0.000 0.000 0.276 191 K C 0.013 176.497 176.600 -0.194 0.000 1.023 191 K CA -0.424 55.778 56.287 -0.142 0.000 0.955 191 K CB 2.104 34.520 32.500 -0.138 0.000 0.975 191 K HN 0.063 nan 8.250 nan 0.000 0.471 192 V N 4.736 124.496 119.914 -0.257 0.000 2.444 192 V HA 0.281 4.401 4.120 -0.000 0.000 0.294 192 V C 0.003 175.937 176.094 -0.267 0.000 1.022 192 V CA -0.919 61.166 62.300 -0.359 0.000 0.850 192 V CB 1.273 32.699 31.823 -0.661 0.000 0.992 192 V HN 0.607 nan 8.190 nan 0.000 0.426 193 L N 5.330 126.427 121.223 -0.209 0.000 2.439 193 L HA 0.578 4.918 4.340 -0.000 0.000 0.261 193 L C 0.205 177.003 176.870 -0.119 0.000 1.153 193 L CA -0.386 54.363 54.840 -0.152 0.000 0.808 193 L CB 1.030 43.022 42.059 -0.112 0.000 1.126 193 L HN 0.634 nan 8.230 nan 0.000 0.460 194 I N -1.222 119.299 120.570 -0.081 0.000 2.793 194 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 194 I C -2.452 173.672 176.117 0.012 0.000 0.998 194 I CA -2.697 58.586 61.300 -0.028 0.000 1.140 194 I CB 1.110 39.104 38.000 -0.010 0.000 1.327 194 I HN 0.264 nan 8.210 nan 0.000 0.491 195 P HA 0.094 nan 4.420 nan 0.000 0.268 195 P C 0.449 177.813 177.300 0.107 0.000 1.208 195 P CA -0.024 63.105 63.100 0.047 0.000 0.777 195 P CB 0.549 32.267 31.700 0.031 0.000 0.875 196 T N 1.593 116.226 114.554 0.131 0.000 2.635 196 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 196 T C 1.779 176.609 174.700 0.217 0.000 1.040 196 T CA 2.223 64.462 62.100 0.233 0.000 1.156 196 T CB -0.821 68.131 68.868 0.140 0.000 0.863 196 T HN 0.482 nan 8.240 nan 0.000 0.430 197 A N 1.320 124.203 122.820 0.105 0.000 1.948 197 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 197 A C 2.608 180.200 177.584 0.014 0.000 1.177 197 A CA 2.050 54.111 52.037 0.040 0.000 0.636 197 A CB -1.048 17.963 19.000 0.018 0.000 0.815 197 A HN 0.546 nan 8.150 nan 0.000 0.449 198 A N -1.520 121.325 122.820 0.043 0.000 1.929 198 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 198 A C 2.023 179.622 177.584 0.026 0.000 1.176 198 A CA 1.883 53.933 52.037 0.021 0.000 0.628 198 A CB -0.736 18.284 19.000 0.034 0.000 0.816 198 A HN 0.701 nan 8.150 nan 0.000 0.444 199 H N -0.235 118.807 119.070 -0.047 0.000 2.462 199 H HA 0.113 4.669 4.556 -0.000 0.000 0.292 199 H C 1.567 176.771 175.328 -0.207 0.000 1.049 199 H CA 1.367 57.329 56.048 -0.144 0.000 1.334 199 H CB -0.223 29.409 29.762 -0.217 0.000 1.404 199 H HN 0.439 nan 8.280 nan 0.000 0.544 200 I N -0.272 120.187 120.570 -0.184 0.000 2.394 200 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 200 I C 2.318 178.228 176.117 -0.346 0.000 1.136 200 I CA 0.868 61.977 61.300 -0.319 0.000 1.425 200 I CB -0.155 37.660 38.000 -0.307 0.000 1.079 200 I HN 0.219 nan 8.210 nan 0.000 0.425 201 R N 0.557 120.917 120.500 -0.233 0.000 2.075 201 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 201 R C 2.096 178.261 176.300 -0.224 0.000 1.126 201 R CA 1.337 57.321 56.100 -0.195 0.000 0.963 201 R CB -0.431 29.796 30.300 -0.121 0.000 0.858 201 R HN 0.370 nan 8.270 nan 0.000 0.435 202 N N 0.991 119.536 118.700 -0.258 0.000 2.069 202 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 202 N C 1.903 177.110 175.510 -0.506 0.000 1.031 202 N CA 1.205 54.060 53.050 -0.325 0.000 0.852 202 N CB -0.277 38.053 38.487 -0.262 0.000 1.018 202 N HN 0.176 nan 8.380 nan 0.000 0.423 203 L N 0.819 121.719 121.223 -0.540 0.000 2.046 203 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 203 L C 1.934 178.650 176.870 -0.256 0.000 1.077 203 L CA 0.935 55.512 54.840 -0.438 0.000 0.747 203 L CB -0.409 41.438 42.059 -0.352 0.000 0.896 203 L HN 0.175 nan 8.230 nan 0.000 0.432 204 N N 0.081 118.654 118.700 -0.212 0.000 2.244 204 N HA -0.114 4.625 4.740 -0.000 0.000 0.183 204 N C 1.879 177.339 175.510 -0.084 0.000 1.016 204 N CA 1.348 54.343 53.050 -0.092 0.000 0.866 204 N CB -0.071 38.354 38.487 -0.102 0.000 0.980 204 N HN 0.305 nan 8.380 nan 0.000 0.430 205 A N 1.184 123.918 122.820 -0.142 0.000 1.883 205 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 205 A C 2.387 179.963 177.584 -0.013 0.000 1.186 205 A CA 2.059 54.055 52.037 -0.067 0.000 0.624 205 A CB -0.815 18.137 19.000 -0.081 0.000 0.822 205 A HN 0.325 nan 8.150 nan 0.000 0.444 206 A N -0.569 122.125 122.820 -0.210 0.000 1.902 206 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 206 A C 2.196 179.749 177.584 -0.051 0.000 1.181 206 A CA 2.082 54.002 52.037 -0.194 0.000 0.623 206 A CB -0.411 18.297 19.000 -0.488 0.000 0.818 206 A HN 0.463 nan 8.150 nan 0.000 0.443 207 R N -0.574 119.902 120.500 -0.040 0.000 2.092 207 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 207 R C 1.871 178.178 176.300 0.010 0.000 1.119 207 R CA 1.441 57.544 56.100 0.006 0.000 0.970 207 R CB -0.736 29.576 30.300 0.020 0.000 0.864 207 R HN 0.435 nan 8.270 nan 0.000 0.440 208 L N 0.134 121.334 121.223 -0.039 0.000 2.093 208 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 208 L C 2.019 178.913 176.870 0.040 0.000 1.085 208 L CA 2.100 56.803 54.840 -0.229 0.000 0.755 208 L CB -0.918 40.896 42.059 -0.407 0.000 0.904 208 L HN 0.232 nan 8.230 nan 0.000 0.435 209 A N -0.300 122.572 122.820 0.087 0.000 1.883 209 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 209 A C 2.465 179.979 177.584 -0.117 0.000 1.186 209 A CA 1.997 53.924 52.037 -0.183 0.000 0.624 209 A CB -1.215 17.563 19.000 -0.371 0.000 0.822 209 A HN 0.581 nan 8.150 nan 0.000 0.444 210 A N -0.126 122.666 122.820 -0.047 0.000 1.898 210 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 210 A C 1.772 179.368 177.584 0.020 0.000 1.181 210 A CA 1.850 53.878 52.037 -0.015 0.000 0.620 210 A CB -0.588 18.428 19.000 0.025 0.000 0.819 210 A HN 0.457 nan 8.150 nan 0.000 0.442 211 D N -0.329 120.090 120.400 0.032 0.000 2.104 211 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 211 D C 1.966 178.320 176.300 0.091 0.000 0.994 211 D CA 1.388 55.437 54.000 0.081 0.000 0.830 211 D CB -0.492 40.396 40.800 0.147 0.000 0.959 211 D HN 0.181 nan 8.370 nan 0.000 0.452 212 V N 0.929 120.883 119.914 0.067 0.000 2.515 212 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 212 V C 2.143 178.277 176.094 0.067 0.000 1.058 212 V CA 1.030 63.377 62.300 0.077 0.000 1.064 212 V CB -0.219 31.672 31.823 0.113 0.000 0.675 212 V HN 0.228 nan 8.190 nan 0.000 0.461 213 M N -0.647 118.968 119.600 0.025 0.000 2.562 213 M HA 0.191 4.671 4.480 -0.000 0.000 0.257 213 M C 1.741 178.151 176.300 0.184 0.000 1.099 213 M CA 1.188 56.526 55.300 0.063 0.000 1.099 213 M CB -0.988 31.518 32.600 -0.156 0.000 1.427 213 M HN 0.513 nan 8.290 nan 0.000 0.489 214 G N 2.189 111.066 108.800 0.128 0.000 2.176 214 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 214 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 214 G C 0.237 175.218 174.900 0.135 0.000 1.024 214 G CA 0.651 45.831 45.100 0.133 0.000 0.755 214 G HN 0.585 nan 8.290 nan 0.000 0.507 215 T N -2.388 112.235 114.554 0.116 0.000 2.885 215 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 215 T C -2.095 172.660 174.700 0.092 0.000 1.019 215 T CA -1.490 60.669 62.100 0.097 0.000 1.010 215 T CB 3.277 72.193 68.868 0.080 0.000 1.022 215 T HN 0.007 nan 8.240 nan 0.000 0.466 216 P HA 0.181 nan 4.420 nan 0.000 0.236 216 P C -0.091 177.185 177.300 -0.040 0.000 1.709 216 P CA -0.335 62.763 63.100 -0.003 0.000 0.942 216 P CB -0.781 30.811 31.700 -0.180 0.000 1.615 217 T N 1.465 116.032 114.554 0.022 0.000 2.933 217 T HA 0.040 4.390 4.350 -0.000 0.000 0.306 217 T C 0.680 175.402 174.700 0.038 0.000 1.045 217 T CA 0.420 62.534 62.100 0.023 0.000 1.143 217 T CB 0.201 69.088 68.868 0.032 0.000 1.003 217 T HN -0.034 nan 8.240 nan 0.000 0.540 218 L N 3.327 124.574 121.223 0.040 0.000 2.417 218 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 218 L C 0.324 177.262 176.870 0.113 0.000 1.158 218 L CA 0.259 55.147 54.840 0.081 0.000 0.819 218 L CB 0.470 42.588 42.059 0.098 0.000 1.112 218 L HN 0.568 nan 8.230 nan 0.000 0.458 219 I N 2.560 123.225 120.570 0.158 0.000 2.436 219 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 219 I C -0.967 175.298 176.117 0.246 0.000 1.010 219 I CA -0.759 60.671 61.300 0.218 0.000 1.098 219 I CB 1.949 40.063 38.000 0.190 0.000 1.266 219 I HN 0.119 nan 8.210 nan 0.000 0.434 220 V N 5.633 125.735 119.914 0.312 0.000 2.357 220 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 220 V C 0.336 176.687 176.094 0.428 0.000 1.018 220 V CA -0.608 61.912 62.300 0.367 0.000 0.841 220 V CB 1.459 33.520 31.823 0.397 0.000 0.991 220 V HN 0.810 nan 8.190 nan 0.000 0.437 221 A N 5.685 128.732 122.820 0.378 0.000 2.276 221 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 221 A C 0.088 177.891 177.584 0.366 0.000 1.235 221 A CA -0.475 51.775 52.037 0.355 0.000 0.867 221 A CB 0.359 19.519 19.000 0.266 0.000 1.137 221 A HN 0.863 nan 8.150 nan 0.000 0.527 222 R N 1.782 122.409 120.500 0.212 0.000 2.514 222 R HA 0.578 4.918 4.340 -0.000 0.000 0.301 222 R C -0.805 175.407 176.300 -0.146 0.000 0.962 222 R CA -0.134 55.896 56.100 -0.117 0.000 0.882 222 R CB 1.445 31.389 30.300 -0.593 0.000 1.143 222 R HN 0.628 nan 8.270 nan 0.000 0.452 223 T N 1.256 115.730 114.554 -0.133 0.000 2.829 223 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 223 T C -0.326 174.224 174.700 -0.251 0.000 0.999 223 T CA -0.633 61.408 62.100 -0.097 0.000 0.983 223 T CB 1.188 70.109 68.868 0.088 0.000 0.968 223 T HN 0.650 nan 8.240 nan 0.000 0.446 224 D N 3.342 123.600 120.400 -0.237 0.000 2.424 224 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 224 D C 1.536 177.725 176.300 -0.186 0.000 1.150 224 D CA -0.008 53.845 54.000 -0.245 0.000 0.831 224 D CB 0.640 41.289 40.800 -0.252 0.000 0.981 224 D HN 0.653 nan 8.370 nan 0.000 0.500 225 A N 0.795 123.518 122.820 -0.161 0.000 2.172 225 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 225 A C 2.034 179.527 177.584 -0.150 0.000 1.154 225 A CA 0.735 52.677 52.037 -0.157 0.000 0.701 225 A CB -0.129 18.767 19.000 -0.174 0.000 0.789 225 A HN 0.106 nan 8.150 nan 0.000 0.465 226 E N 0.099 120.215 120.200 -0.141 0.000 2.072 226 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 226 E C 1.805 178.354 176.600 -0.085 0.000 0.985 226 E CA 1.391 57.726 56.400 -0.110 0.000 0.801 226 E CB -0.069 29.569 29.700 -0.102 0.000 0.750 226 E HN 0.530 nan 8.360 nan 0.000 0.452 227 A N 0.326 123.092 122.820 -0.090 0.000 2.192 227 A HA 0.477 4.797 4.320 -0.000 0.000 0.208 227 A C 1.088 178.628 177.584 -0.073 0.000 1.220 227 A CA 0.453 52.451 52.037 -0.066 0.000 0.900 227 A CB 0.156 19.126 19.000 -0.050 0.000 0.937 227 A HN 0.220 nan 8.150 nan 0.000 0.487 228 A N 0.796 123.556 122.820 -0.099 0.000 2.520 228 A HA 0.388 4.708 4.320 -0.000 0.000 0.245 228 A C 0.666 178.203 177.584 -0.079 0.000 1.072 228 A CA 0.187 52.163 52.037 -0.101 0.000 0.761 228 A CB 0.035 18.957 19.000 -0.130 0.000 1.004 228 A HN 0.372 nan 8.150 nan 0.000 0.499 229 K N 1.990 122.352 120.400 -0.063 0.000 2.374 229 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 229 K C -0.584 175.999 176.600 -0.029 0.000 1.040 229 K CA 0.145 56.411 56.287 -0.036 0.000 1.085 229 K CB 0.224 32.714 32.500 -0.017 0.000 0.873 229 K HN 0.671 nan 8.250 nan 0.000 0.539 230 L N 1.219 122.401 121.223 -0.068 0.000 2.341 230 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 230 L C -1.115 175.683 176.870 -0.120 0.000 1.009 230 L CA -1.330 53.464 54.840 -0.078 0.000 0.819 230 L CB 1.821 43.789 42.059 -0.152 0.000 1.323 230 L HN -0.129 nan 8.230 nan 0.000 0.425 231 L N 0.010 121.204 121.223 -0.048 0.000 2.482 231 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 231 L C 0.830 177.760 176.870 0.099 0.000 0.957 231 L CA -0.076 54.749 54.840 -0.025 0.000 0.836 231 L CB 2.159 44.226 42.059 0.014 0.000 1.324 231 L HN 0.747 nan 8.230 nan 0.000 0.406 232 T N -0.151 114.435 114.554 0.053 0.000 2.746 232 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 232 T C 0.762 175.662 174.700 0.333 0.000 1.039 232 T CA 1.195 63.432 62.100 0.229 0.000 1.142 232 T CB -0.266 68.681 68.868 0.132 0.000 0.866 232 T HN 0.605 nan 8.240 nan 0.000 0.444 233 S N 0.894 116.687 115.700 0.155 0.000 2.537 233 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 233 S C -1.111 173.326 174.600 -0.272 0.000 1.142 233 S CA -0.441 57.773 58.200 0.022 0.000 0.870 233 S CB 1.823 65.065 63.200 0.070 0.000 1.112 233 S HN 0.454 nan 8.310 nan 0.000 0.466 234 D N 3.215 123.209 120.400 -0.678 0.000 2.395 234 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 234 D C 1.280 177.466 176.300 -0.190 0.000 1.146 234 D CA -0.265 53.427 54.000 -0.514 0.000 0.830 234 D CB -0.085 40.253 40.800 -0.770 0.000 0.958 234 D HN 0.401 nan 8.370 nan 0.000 0.501 235 I N 0.902 121.405 120.570 -0.112 0.000 2.454 235 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 235 I C 0.245 176.355 176.117 -0.012 0.000 1.156 235 I CA 0.719 61.999 61.300 -0.033 0.000 1.433 235 I CB -0.250 37.747 38.000 -0.004 0.000 1.082 235 I HN -0.085 nan 8.210 nan 0.000 0.432 236 D N 0.649 121.042 120.400 -0.011 0.000 2.316 236 D HA 0.030 4.670 4.640 -0.000 0.000 0.245 236 D C 1.027 177.340 176.300 0.022 0.000 1.171 236 D CA 0.081 54.089 54.000 0.013 0.000 0.856 236 D CB 0.979 41.796 40.800 0.027 0.000 1.090 236 D HN 0.296 nan 8.370 nan 0.000 0.476 237 E N 2.444 122.659 120.200 0.024 0.000 2.209 237 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 237 E C 1.595 178.217 176.600 0.038 0.000 0.993 237 E CA 0.818 57.234 56.400 0.026 0.000 0.819 237 E CB 0.305 30.016 29.700 0.018 0.000 0.745 237 E HN 0.429 nan 8.360 nan 0.000 0.477 238 R N 0.535 121.066 120.500 0.051 0.000 2.152 238 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 238 R C 1.331 177.708 176.300 0.128 0.000 1.117 238 R CA 1.144 57.291 56.100 0.077 0.000 0.981 238 R CB 0.073 30.418 30.300 0.076 0.000 0.870 238 R HN 0.152 nan 8.270 nan 0.000 0.451 239 D N 0.033 120.498 120.400 0.108 0.000 2.271 239 D HA -0.062 4.578 4.640 -0.000 0.000 0.206 239 D C 1.658 178.038 176.300 0.132 0.000 0.967 239 D CA 0.606 54.697 54.000 0.152 0.000 0.867 239 D CB 0.045 40.885 40.800 0.067 0.000 0.960 239 D HN 0.218 nan 8.370 nan 0.000 0.509 240 Q N 0.301 120.145 119.800 0.074 0.000 2.197 240 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 240 Q C -0.752 175.289 176.000 0.069 0.000 0.984 240 Q CA 1.294 57.159 55.803 0.103 0.000 0.869 240 Q CB -0.674 28.136 28.738 0.119 0.000 0.906 240 Q HN 0.306 nan 8.270 nan 0.000 0.426 241 P HA -0.105 nan 4.420 nan 0.000 0.226 241 P C 0.088 177.129 177.300 -0.431 0.000 1.153 241 P CA 1.037 63.956 63.100 -0.302 0.000 0.777 241 P CB 0.091 31.477 31.700 -0.523 0.000 0.794 242 F N -2.113 117.850 119.950 0.022 0.000 2.695 242 F HA 0.092 4.619 4.527 -0.000 0.000 0.303 242 F C 0.950 176.729 175.800 -0.035 0.000 1.091 242 F CA -0.181 57.818 58.000 -0.002 0.000 1.300 242 F CB -0.441 38.552 39.000 -0.011 0.000 1.071 242 F HN -0.381 nan 8.300 nan 0.000 0.578 243 V N 1.283 121.217 119.914 0.033 0.000 2.555 243 V HA -0.011 4.109 4.120 -0.000 0.000 0.286 243 V C 0.094 176.096 176.094 -0.153 0.000 1.044 243 V CA -0.491 61.709 62.300 -0.167 0.000 1.026 243 V CB 0.848 32.343 31.823 -0.546 0.000 0.981 243 V HN 0.010 nan 8.190 nan 0.000 0.480 244 D N 3.784 124.121 120.400 -0.104 0.000 2.483 244 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 244 D C 0.521 176.791 176.300 -0.049 0.000 1.173 244 D CA -0.133 53.854 54.000 -0.022 0.000 0.964 244 D CB 0.178 40.987 40.800 0.015 0.000 1.046 244 D HN 0.521 nan 8.370 nan 0.000 0.517 245 Y N 1.333 121.685 120.300 0.087 0.000 2.639 245 Y HA -0.023 4.527 4.550 -0.000 0.000 0.297 245 Y C 1.894 177.830 175.900 0.060 0.000 1.151 245 Y CA 0.636 58.790 58.100 0.091 0.000 1.335 245 Y CB 0.169 38.674 38.460 0.075 0.000 0.994 245 Y HN 0.440 nan 8.280 nan 0.000 0.548 246 E N -0.614 119.681 120.200 0.159 0.000 2.299 246 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 246 E C 2.189 178.829 176.600 0.067 0.000 0.998 246 E CA 0.608 57.069 56.400 0.102 0.000 0.851 246 E CB -0.018 29.727 29.700 0.076 0.000 0.795 246 E HN 0.438 nan 8.360 nan 0.000 0.492 247 A N 1.376 124.227 122.820 0.053 0.000 2.016 247 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 247 A C 1.287 178.880 177.584 0.015 0.000 1.162 247 A CA 0.925 52.979 52.037 0.027 0.000 0.662 247 A CB -0.428 18.583 19.000 0.019 0.000 0.812 247 A HN 0.279 nan 8.150 nan 0.000 0.450 248 G N -1.106 107.705 108.800 0.017 0.000 2.814 248 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.677 248 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.677 248 G C -0.375 174.480 174.900 -0.075 0.000 1.429 248 G CA -0.226 44.863 45.100 -0.017 0.000 0.868 248 G HN 0.694 nan 8.290 nan 0.000 0.553 249 R N -0.006 120.408 120.500 -0.143 0.000 2.528 249 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 249 R C 1.373 177.594 176.300 -0.132 0.000 1.056 249 R CA 0.058 56.024 56.100 -0.223 0.000 1.117 249 R CB 0.668 30.749 30.300 -0.365 0.000 1.085 249 R HN 0.921 nan 8.270 nan 0.000 0.530 250 T N -1.654 112.835 114.554 -0.109 0.000 2.754 250 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 250 T C 1.383 175.992 174.700 -0.151 0.000 0.997 250 T CA -0.248 61.801 62.100 -0.085 0.000 0.982 250 T CB 1.134 69.994 68.868 -0.013 0.000 1.027 250 T HN 0.594 nan 8.240 nan 0.000 0.529 251 A N 0.143 122.886 122.820 -0.129 0.000 2.024 251 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 251 A C 2.006 179.460 177.584 -0.216 0.000 1.164 251 A CA 1.578 53.532 52.037 -0.139 0.000 0.643 251 A CB -0.972 17.971 19.000 -0.096 0.000 0.806 251 A HN 0.904 nan 8.150 nan 0.000 0.451 252 E N -1.658 118.331 120.200 -0.352 0.000 2.435 252 E HA 0.311 4.661 4.350 -0.000 0.000 0.195 252 E C 1.230 177.460 176.600 -0.616 0.000 1.029 252 E CA 0.731 56.792 56.400 -0.564 0.000 0.865 252 E CB -0.018 29.073 29.700 -1.014 0.000 0.833 252 E HN 0.745 nan 8.360 nan 0.000 0.510 253 G N -0.067 108.454 108.800 -0.466 0.000 2.159 253 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 253 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 253 G C -0.207 174.544 174.900 -0.248 0.000 0.986 253 G CA -0.440 44.462 45.100 -0.330 0.000 0.651 253 G HN 0.118 nan 8.290 nan 0.000 0.523 254 F N 0.782 120.668 119.950 -0.107 0.000 2.429 254 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 254 F C 0.978 176.686 175.800 -0.153 0.000 1.109 254 F CA -1.432 56.536 58.000 -0.053 0.000 1.232 254 F CB 0.126 39.120 39.000 -0.011 0.000 1.157 254 F HN 0.067 nan 8.300 nan 0.000 0.564 255 Y N 1.052 121.450 120.300 0.162 0.000 2.304 255 Y HA 0.263 4.813 4.550 -0.000 0.000 0.327 255 Y C 0.452 176.359 175.900 0.012 0.000 1.209 255 Y CA -0.485 57.632 58.100 0.029 0.000 1.299 255 Y CB 0.519 38.954 38.460 -0.041 0.000 1.249 255 Y HN 0.452 nan 8.280 nan 0.000 0.519 256 Q N 2.730 122.593 119.800 0.105 0.000 2.241 256 Q HA 0.590 4.930 4.340 -0.000 0.000 0.254 256 Q C -0.817 175.201 176.000 0.030 0.000 0.917 256 Q CA -0.933 54.902 55.803 0.053 0.000 0.919 256 Q CB 1.981 30.736 28.738 0.029 0.000 1.237 256 Q HN 0.573 nan 8.270 nan 0.000 0.434 257 V N -2.774 117.156 119.914 0.026 0.000 3.001 257 V HA 0.875 4.995 4.120 -0.000 0.000 0.314 257 V C -0.518 175.602 176.094 0.044 0.000 1.099 257 V CA -1.184 61.138 62.300 0.036 0.000 0.989 257 V CB 1.270 33.111 31.823 0.029 0.000 1.040 257 V HN 0.721 nan 8.190 nan 0.000 0.434 258 K N 2.523 122.980 120.400 0.095 0.000 2.262 258 K HA 0.566 4.886 4.320 -0.000 0.000 0.282 258 K C 0.054 176.680 176.600 0.043 0.000 1.066 258 K CA -0.339 56.005 56.287 0.095 0.000 0.901 258 K CB -0.076 32.521 32.500 0.162 0.000 1.089 258 K HN 1.047 nan 8.250 nan 0.000 0.476 259 N N 0.881 119.577 118.700 -0.006 0.000 2.413 259 N HA 0.733 5.473 4.740 -0.000 0.000 0.266 259 N C 0.526 176.000 175.510 -0.059 0.000 1.238 259 N CA 0.391 53.404 53.050 -0.063 0.000 0.972 259 N CB 1.448 39.902 38.487 -0.056 0.000 1.210 259 N HN 0.940 nan 8.380 nan 0.000 0.547 260 G N -0.888 107.858 108.800 -0.089 0.000 2.325 260 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.285 260 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.285 260 G C 0.158 175.014 174.900 -0.073 0.000 1.303 260 G CA -0.232 44.833 45.100 -0.058 0.000 0.970 260 G HN 0.600 nan 8.290 nan 0.000 0.490 261 I N 0.540 121.096 120.570 -0.023 0.000 2.454 261 I HA -0.020 4.150 4.170 -0.000 0.000 0.254 261 I C 2.374 178.502 176.117 0.019 0.000 1.156 261 I CA 2.089 63.397 61.300 0.014 0.000 1.433 261 I CB -0.124 37.913 38.000 0.062 0.000 1.082 261 I HN 0.690 nan 8.210 nan 0.000 0.432 262 E N 1.115 121.310 120.200 -0.008 0.000 2.047 262 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 262 E C -0.761 175.732 176.600 -0.180 0.000 0.987 262 E CA 1.305 57.717 56.400 0.020 0.000 0.799 262 E CB -0.992 28.820 29.700 0.185 0.000 0.752 262 E HN 0.528 nan 8.360 nan 0.000 0.449 263 P HA -0.048 nan 4.420 nan 0.000 0.222 263 P C 1.145 178.245 177.300 -0.333 0.000 1.153 263 P CA 0.878 63.466 63.100 -0.853 0.000 0.798 263 P CB -0.031 30.990 31.700 -1.131 0.000 0.796 264 C N -0.209 118.985 119.300 -0.176 0.000 2.432 264 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 264 C C 2.874 177.948 174.990 0.139 0.000 1.249 264 C CA 0.513 59.519 59.018 -0.021 0.000 1.725 264 C CB -1.665 26.062 27.740 -0.022 0.000 2.028 264 C HN 0.149 nan 8.230 nan 0.000 0.477 265 I N 1.388 122.053 120.570 0.159 0.000 2.179 265 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 265 I C 2.770 178.907 176.117 0.033 0.000 1.088 265 I CA 1.707 63.085 61.300 0.131 0.000 1.357 265 I CB -0.601 37.453 38.000 0.090 0.000 1.051 265 I HN 0.297 nan 8.210 nan 0.000 0.409 266 A N 0.838 123.666 122.820 0.012 0.000 1.858 266 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 266 A C 2.399 179.925 177.584 -0.096 0.000 1.190 266 A CA 1.648 53.693 52.037 0.012 0.000 0.617 266 A CB -0.623 18.439 19.000 0.103 0.000 0.827 266 A HN 0.303 nan 8.150 nan 0.000 0.443 267 R N -0.606 119.777 120.500 -0.196 0.000 2.081 267 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 267 R C 2.490 178.327 176.300 -0.772 0.000 1.131 267 R CA 1.171 56.950 56.100 -0.535 0.000 0.960 267 R CB -0.477 29.557 30.300 -0.443 0.000 0.856 267 R HN 0.525 nan 8.270 nan 0.000 0.436 268 A N 1.218 123.894 122.820 -0.240 0.000 1.883 268 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 268 A C 2.147 179.723 177.584 -0.012 0.000 1.186 268 A CA 1.321 53.359 52.037 0.001 0.000 0.624 268 A CB -0.501 18.629 19.000 0.216 0.000 0.822 268 A HN 0.196 nan 8.150 nan 0.000 0.444 269 I N -0.394 120.171 120.570 -0.008 0.000 2.252 269 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 269 I C 2.959 179.153 176.117 0.128 0.000 1.102 269 I CA 0.950 62.318 61.300 0.113 0.000 1.385 269 I CB -0.302 37.757 38.000 0.100 0.000 1.064 269 I HN 0.369 nan 8.210 nan 0.000 0.414 270 A N 0.398 123.228 122.820 0.018 0.000 1.902 270 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 270 A C 2.065 179.803 177.584 0.258 0.000 1.181 270 A CA 1.615 53.703 52.037 0.084 0.000 0.623 270 A CB -0.833 18.157 19.000 -0.017 0.000 0.818 270 A HN 0.416 nan 8.150 nan 0.000 0.443 271 Y N -0.309 120.110 120.300 0.198 0.000 2.395 271 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 271 Y C 2.810 178.794 175.900 0.139 0.000 1.123 271 Y CA -0.248 57.987 58.100 0.226 0.000 1.227 271 Y CB -1.272 37.315 38.460 0.212 0.000 1.012 271 Y HN 0.325 nan 8.280 nan 0.000 0.552 272 A N 1.026 123.912 122.820 0.110 0.000 1.917 272 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 272 A C -0.124 177.316 177.584 -0.239 0.000 1.182 272 A CA 1.807 53.746 52.037 -0.163 0.000 0.633 272 A CB -1.785 16.812 19.000 -0.671 0.000 0.819 272 A HN 0.290 nan 8.150 nan 0.000 0.448 273 P HA -0.061 nan 4.420 nan 0.000 0.230 273 P C -0.024 176.931 177.300 -0.575 0.000 1.158 273 P CA 0.895 63.695 63.100 -0.501 0.000 0.769 273 P CB -0.138 31.118 31.700 -0.741 0.000 0.807 274 Y N -1.187 119.121 120.300 0.012 0.000 2.636 274 Y HA 0.261 4.811 4.550 -0.000 0.000 0.260 274 Y C 1.200 177.103 175.900 0.005 0.000 1.177 274 Y CA -0.805 57.289 58.100 -0.011 0.000 1.209 274 Y CB -0.398 38.044 38.460 -0.029 0.000 1.166 274 Y HN 0.075 nan 8.280 nan 0.000 0.531 275 C N -3.561 115.808 119.300 0.115 0.000 3.318 275 C HA 0.518 4.978 4.460 -0.000 0.000 0.322 275 C C 0.464 175.545 174.990 0.151 0.000 1.398 275 C CA -0.694 58.411 59.018 0.145 0.000 1.339 275 C CB 1.852 29.703 27.740 0.187 0.000 1.668 275 C HN 0.214 nan 8.230 nan 0.000 0.462 276 D N 0.177 120.693 120.400 0.193 0.000 2.323 276 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 276 D C 0.072 176.517 176.300 0.241 0.000 0.973 276 D CA 1.133 55.277 54.000 0.240 0.000 0.890 276 D CB 0.287 41.250 40.800 0.272 0.000 1.011 276 D HN 0.460 nan 8.370 nan 0.000 0.499 277 L N 0.426 121.793 121.223 0.240 0.000 2.333 277 L HA 0.417 4.757 4.340 -0.000 0.000 0.263 277 L C -0.621 176.434 176.870 0.309 0.000 1.014 277 L CA -0.681 54.310 54.840 0.252 0.000 0.820 277 L CB 2.774 44.985 42.059 0.253 0.000 1.352 277 L HN -0.203 nan 8.230 nan 0.000 0.421 278 I N 0.659 121.434 120.570 0.343 0.000 2.545 278 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 278 I C -1.580 174.885 176.117 0.579 0.000 1.040 278 I CA -0.362 61.199 61.300 0.435 0.000 1.068 278 I CB 2.045 40.270 38.000 0.374 0.000 1.251 278 I HN 0.664 nan 8.210 nan 0.000 0.424 279 W N 9.035 130.532 121.300 0.328 0.000 2.839 279 W HA 0.581 5.241 4.660 -0.000 0.000 0.334 279 W C -1.627 174.937 176.519 0.074 0.000 1.064 279 W CA -1.686 55.799 57.345 0.234 0.000 1.236 279 W CB 1.605 31.192 29.460 0.210 0.000 1.405 279 W HN 0.432 nan 8.180 nan 0.000 0.478 280 M N 5.696 125.429 119.600 0.222 0.000 2.181 280 M HA 0.341 4.821 4.480 -0.000 0.000 0.323 280 M C -0.246 175.995 176.300 -0.099 0.000 1.004 280 M CA -0.225 54.937 55.300 -0.231 0.000 0.941 280 M CB 1.264 33.343 32.600 -0.868 0.000 1.579 280 M HN 0.356 nan 8.290 nan 0.000 0.427 281 E N 3.331 123.382 120.200 -0.247 0.000 2.392 281 E HA 0.207 4.557 4.350 -0.000 0.000 0.264 281 E C -0.288 176.260 176.600 -0.087 0.000 1.024 281 E CA 0.376 56.693 56.400 -0.138 0.000 0.903 281 E CB 1.228 30.739 29.700 -0.316 0.000 0.963 281 E HN 0.757 nan 8.360 nan 0.000 0.432 282 T N -1.371 113.224 114.554 0.068 0.000 2.907 282 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 282 T C 0.879 175.764 174.700 0.307 0.000 1.043 282 T CA -0.786 61.376 62.100 0.103 0.000 1.003 282 T CB 1.536 70.435 68.868 0.051 0.000 1.084 282 T HN 0.112 nan 8.240 nan 0.000 0.483 283 S N 0.747 116.534 115.700 0.145 0.000 2.436 283 S HA 0.304 4.774 4.470 -0.000 0.000 0.228 283 S C 1.065 175.621 174.600 -0.073 0.000 1.014 283 S CA 0.996 59.298 58.200 0.169 0.000 0.950 283 S CB -0.368 62.854 63.200 0.036 0.000 0.784 283 S HN 1.146 nan 8.310 nan 0.000 0.504 284 K N 1.666 121.785 120.400 -0.467 0.000 2.482 284 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 284 K C -3.455 172.429 176.600 -1.194 0.000 0.969 284 K CA -2.313 53.381 56.287 -0.988 0.000 0.842 284 K CB 0.184 32.385 32.500 -0.498 0.000 1.359 284 K HN -0.069 nan 8.250 nan 0.000 0.441 285 P HA 0.229 nan 4.420 nan 0.000 0.274 285 P C -1.375 175.811 177.300 -0.190 0.000 1.470 285 P CA 0.258 62.935 63.100 -0.705 0.000 1.001 285 P CB 0.342 31.299 31.700 -1.237 0.000 1.332 286 D N 3.853 124.241 120.400 -0.020 0.000 2.454 286 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 286 D C 1.176 177.469 176.300 -0.011 0.000 1.129 286 D CA -0.564 53.417 54.000 -0.032 0.000 0.877 286 D CB 1.043 41.797 40.800 -0.078 0.000 1.082 286 D HN 0.073 nan 8.370 nan 0.000 0.537 287 L N 2.514 123.714 121.223 -0.038 0.000 2.131 287 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 287 L C 2.395 179.214 176.870 -0.084 0.000 1.092 287 L CA 1.263 56.002 54.840 -0.168 0.000 0.759 287 L CB -0.169 41.777 42.059 -0.188 0.000 0.903 287 L HN 0.428 nan 8.230 nan 0.000 0.435 288 A N -0.606 122.192 122.820 -0.037 0.000 1.898 288 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 288 A C 2.261 179.860 177.584 0.025 0.000 1.181 288 A CA 1.623 53.656 52.037 -0.007 0.000 0.620 288 A CB -0.526 18.469 19.000 -0.008 0.000 0.819 288 A HN 0.459 nan 8.150 nan 0.000 0.442 289 Q N -0.500 119.315 119.800 0.026 0.000 2.084 289 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 289 Q C 2.194 178.275 176.000 0.135 0.000 0.978 289 Q CA 1.584 57.426 55.803 0.064 0.000 0.844 289 Q CB -0.328 28.432 28.738 0.036 0.000 0.898 289 Q HN 0.610 nan 8.270 nan 0.000 0.426 290 A N 1.248 124.136 122.820 0.113 0.000 1.877 290 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 290 A C 2.106 179.892 177.584 0.337 0.000 1.186 290 A CA 1.584 53.747 52.037 0.209 0.000 0.620 290 A CB -0.683 18.231 19.000 -0.143 0.000 0.822 290 A HN 0.438 nan 8.150 nan 0.000 0.443 291 R N -0.484 120.120 120.500 0.172 0.000 2.081 291 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 291 R C 2.433 178.810 176.300 0.129 0.000 1.131 291 R CA 1.646 57.832 56.100 0.143 0.000 0.960 291 R CB -0.309 30.027 30.300 0.061 0.000 0.856 291 R HN 0.546 nan 8.270 nan 0.000 0.436 292 R N -0.456 120.121 120.500 0.129 0.000 2.096 292 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 292 R C 2.105 178.490 176.300 0.142 0.000 1.127 292 R CA 1.660 57.826 56.100 0.110 0.000 0.968 292 R CB -0.389 29.971 30.300 0.099 0.000 0.861 292 R HN 0.287 nan 8.270 nan 0.000 0.440 293 F N 1.010 121.001 119.950 0.068 0.000 2.113 293 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 293 F C 2.130 177.922 175.800 -0.012 0.000 1.103 293 F CA 1.495 59.533 58.000 0.064 0.000 1.248 293 F CB -0.568 38.519 39.000 0.145 0.000 0.999 293 F HN 0.083 nan 8.300 nan 0.000 0.475 294 A N 0.147 122.960 122.820 -0.012 0.000 1.908 294 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 294 A C 2.114 179.454 177.584 -0.406 0.000 1.181 294 A CA 2.000 53.802 52.037 -0.392 0.000 0.627 294 A CB -0.960 17.915 19.000 -0.209 0.000 0.818 294 A HN 0.581 nan 8.150 nan 0.000 0.445 295 E N -0.372 119.758 120.200 -0.117 0.000 2.077 295 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 295 E C 2.330 178.883 176.600 -0.077 0.000 0.989 295 E CA 0.951 57.329 56.400 -0.036 0.000 0.800 295 E CB -0.288 29.421 29.700 0.016 0.000 0.746 295 E HN 0.624 nan 8.360 nan 0.000 0.452 296 A N 0.794 123.544 122.820 -0.117 0.000 1.902 296 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 296 A C 2.471 179.955 177.584 -0.167 0.000 1.181 296 A CA 1.142 53.114 52.037 -0.109 0.000 0.623 296 A CB -0.582 18.372 19.000 -0.076 0.000 0.818 296 A HN 0.123 nan 8.150 nan 0.000 0.443 297 V N -0.498 119.208 119.914 -0.347 0.000 2.358 297 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 297 V C 2.190 178.221 176.094 -0.106 0.000 1.047 297 V CA 2.180 64.291 62.300 -0.314 0.000 1.035 297 V CB -1.075 30.390 31.823 -0.597 0.000 0.658 297 V HN 0.750 nan 8.190 nan 0.000 0.452 298 H N -0.654 118.352 119.070 -0.107 0.000 2.524 298 H HA -0.087 4.469 4.556 -0.000 0.000 0.282 298 H C 2.321 177.619 175.328 -0.050 0.000 1.016 298 H CA 0.997 57.011 56.048 -0.058 0.000 1.270 298 H CB 0.236 29.959 29.762 -0.065 0.000 1.394 298 H HN 0.331 nan 8.280 nan 0.000 0.568 299 K N 0.843 121.271 120.400 0.046 0.000 2.057 299 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 299 K C 2.289 178.859 176.600 -0.050 0.000 1.050 299 K CA 0.979 57.265 56.287 -0.001 0.000 0.935 299 K CB 0.020 32.511 32.500 -0.016 0.000 0.715 299 K HN 0.224 nan 8.250 nan 0.000 0.439 300 A N 0.197 122.963 122.820 -0.089 0.000 1.930 300 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 300 A C 0.355 177.664 177.584 -0.459 0.000 1.176 300 A CA 0.831 52.710 52.037 -0.263 0.000 0.632 300 A CB -0.074 18.776 19.000 -0.251 0.000 0.819 300 A HN 0.357 nan 8.150 nan 0.000 0.445 301 H N -0.638 118.450 119.070 0.029 0.000 2.607 301 H HA 0.279 4.835 4.556 -0.000 0.000 0.248 301 H C -2.974 172.405 175.328 0.085 0.000 1.355 301 H CA -2.146 53.931 56.048 0.049 0.000 1.524 301 H CB 0.340 30.131 29.762 0.049 0.000 1.563 301 H HN 0.191 nan 8.280 nan 0.000 0.509 302 P HA 0.010 nan 4.420 nan 0.000 0.265 302 P C 1.199 178.487 177.300 -0.021 0.000 1.193 302 P CA 1.160 64.270 63.100 0.015 0.000 0.765 302 P CB 0.666 32.358 31.700 -0.014 0.000 0.823 303 G N 1.404 110.065 108.800 -0.233 0.000 2.184 303 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 303 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 303 G C 0.368 175.247 174.900 -0.035 0.000 0.975 303 G CA 0.195 45.174 45.100 -0.202 0.000 0.642 303 G HN 0.639 nan 8.290 nan 0.000 0.536 304 K N 0.993 121.478 120.400 0.141 0.000 2.491 304 K HA 0.359 4.679 4.320 -0.000 0.000 0.279 304 K C 1.018 177.726 176.600 0.180 0.000 1.026 304 K CA -0.023 56.373 56.287 0.181 0.000 1.070 304 K CB -0.067 32.548 32.500 0.191 0.000 0.887 304 K HN 0.333 nan 8.250 nan 0.000 0.481 305 L N 5.931 127.209 121.223 0.093 0.000 2.416 305 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 305 L C 0.050 176.983 176.870 0.104 0.000 1.161 305 L CA -0.287 54.585 54.840 0.054 0.000 0.845 305 L CB 0.170 42.227 42.059 -0.004 0.000 1.119 305 L HN 0.494 nan 8.230 nan 0.000 0.464 306 L N 2.414 123.682 121.223 0.073 0.000 2.323 306 L HA 0.858 5.198 4.340 -0.000 0.000 0.265 306 L C -0.223 176.840 176.870 0.322 0.000 1.012 306 L CA -0.665 54.250 54.840 0.126 0.000 0.820 306 L CB 1.954 43.844 42.059 -0.281 0.000 1.334 306 L HN 0.675 nan 8.230 nan 0.000 0.427 307 A N 0.885 123.990 122.820 0.476 0.000 2.384 307 A HA 0.787 5.106 4.320 -0.000 0.000 0.312 307 A C -2.010 175.788 177.584 0.356 0.000 1.113 307 A CA -0.398 51.919 52.037 0.467 0.000 0.779 307 A CB 1.611 20.877 19.000 0.442 0.000 1.307 307 A HN 0.612 nan 8.150 nan 0.000 0.436 308 Y N 1.292 121.508 120.300 -0.140 0.000 2.433 308 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 308 Y C -0.509 174.747 175.900 -1.073 0.000 1.026 308 Y CA -0.814 56.999 58.100 -0.478 0.000 1.037 308 Y CB 1.775 39.961 38.460 -0.456 0.000 1.245 308 Y HN 0.707 nan 8.280 nan 0.000 0.443 309 N N 4.730 122.641 118.700 -1.315 0.000 2.437 309 N HA 0.161 4.901 4.740 -0.000 0.000 0.243 309 N C -1.328 173.909 175.510 -0.455 0.000 1.041 309 N CA -0.181 52.120 53.050 -1.249 0.000 0.940 309 N CB 0.245 38.361 38.487 -0.619 0.000 1.133 309 N HN 0.611 nan 8.380 nan 0.000 0.506 310 C N 2.941 122.090 119.300 -0.251 0.000 2.365 310 C HA 0.229 4.689 4.460 -0.000 0.000 0.412 310 C C 1.066 176.120 174.990 0.106 0.000 1.023 310 C CA -0.758 58.398 59.018 0.230 0.000 1.287 310 C CB -2.097 25.693 27.740 0.083 0.000 1.675 310 C HN 0.656 nan 8.230 nan 0.000 0.520 311 S N 3.082 118.713 115.700 -0.116 0.000 2.523 311 S HA 0.232 4.702 4.470 -0.000 0.000 0.275 311 S C -1.301 173.149 174.600 -0.249 0.000 1.281 311 S CA -0.978 56.937 58.200 -0.476 0.000 1.050 311 S CB 0.860 63.353 63.200 -1.177 0.000 0.937 311 S HN 0.445 nan 8.310 nan 0.000 0.492 312 P HA 0.004 nan 4.420 nan 0.000 0.226 312 P C 0.825 177.985 177.300 -0.234 0.000 1.146 312 P CA 0.695 63.719 63.100 -0.126 0.000 0.773 312 P CB 0.090 31.680 31.700 -0.184 0.000 0.772 313 S N -1.574 113.854 115.700 -0.454 0.000 2.555 313 S HA 0.045 4.515 4.470 -0.000 0.000 0.230 313 S C 0.461 174.837 174.600 -0.374 0.000 0.978 313 S CA 0.437 58.384 58.200 -0.421 0.000 0.934 313 S CB -0.568 62.353 63.200 -0.466 0.000 0.766 313 S HN 0.027 nan 8.310 nan 0.000 0.533 314 F N 2.328 122.041 119.950 -0.396 0.000 2.385 314 F HA 0.400 4.927 4.527 -0.000 0.000 0.336 314 F C 0.618 176.189 175.800 -0.383 0.000 1.100 314 F CA -2.493 55.197 58.000 -0.517 0.000 1.116 314 F CB 0.166 38.576 39.000 -0.984 0.000 1.166 314 F HN -0.105 nan 8.300 nan 0.000 0.511 315 N N 2.565 121.195 118.700 -0.116 0.000 2.482 315 N HA 0.011 4.751 4.740 -0.000 0.000 0.242 315 N C 0.417 175.849 175.510 -0.130 0.000 1.100 315 N CA -0.220 52.788 53.050 -0.069 0.000 0.946 315 N CB 0.133 38.584 38.487 -0.061 0.000 1.227 315 N HN 0.562 nan 8.380 nan 0.000 0.508 316 W N 3.157 124.392 121.300 -0.107 0.000 2.355 316 W HA 0.013 4.673 4.660 -0.000 0.000 0.309 316 W C 2.009 178.443 176.519 -0.142 0.000 1.206 316 W CA 0.759 58.014 57.345 -0.151 0.000 1.284 316 W CB 0.081 29.433 29.460 -0.181 0.000 1.145 316 W HN 0.464 nan 8.180 nan 0.000 0.502 317 K N 0.326 120.778 120.400 0.087 0.000 2.288 317 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 317 K C 1.919 178.502 176.600 -0.027 0.000 1.048 317 K CA 0.972 57.271 56.287 0.020 0.000 0.956 317 K CB -0.185 32.321 32.500 0.010 0.000 0.746 317 K HN 0.100 nan 8.250 nan 0.000 0.461 318 K N 0.951 121.321 120.400 -0.050 0.000 2.097 318 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 318 K C 1.545 178.082 176.600 -0.104 0.000 1.050 318 K CA 1.143 57.387 56.287 -0.071 0.000 0.938 318 K CB 0.164 32.618 32.500 -0.075 0.000 0.718 318 K HN 0.091 nan 8.250 nan 0.000 0.442 319 N N 0.056 118.661 118.700 -0.159 0.000 2.251 319 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 319 N C 0.347 175.767 175.510 -0.151 0.000 1.019 319 N CA 0.720 53.646 53.050 -0.207 0.000 0.862 319 N CB 0.362 38.623 38.487 -0.375 0.000 0.992 319 N HN 0.112 nan 8.380 nan 0.000 0.429 320 L N 1.084 122.241 121.223 -0.111 0.000 2.333 320 L HA 0.280 4.620 4.340 -0.000 0.000 0.263 320 L C -0.744 176.113 176.870 -0.022 0.000 1.014 320 L CA -1.179 53.626 54.840 -0.058 0.000 0.820 320 L CB 1.986 44.021 42.059 -0.039 0.000 1.352 320 L HN 0.023 nan 8.230 nan 0.000 0.421 321 D N -1.345 119.048 120.400 -0.010 0.000 2.387 321 D HA 0.101 4.741 4.640 -0.000 0.000 0.251 321 D C 0.215 176.519 176.300 0.007 0.000 1.141 321 D CA -0.477 53.521 54.000 -0.004 0.000 0.987 321 D CB 0.818 41.614 40.800 -0.007 0.000 1.116 321 D HN 0.346 nan 8.370 nan 0.000 0.491 322 D N -0.042 120.359 120.400 0.001 0.000 2.123 322 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 322 D C 2.030 178.333 176.300 0.004 0.000 0.992 322 D CA 2.156 56.155 54.000 -0.002 0.000 0.833 322 D CB -0.657 40.137 40.800 -0.009 0.000 0.954 322 D HN 0.556 nan 8.370 nan 0.000 0.455 323 A N 0.233 123.057 122.820 0.006 0.000 1.917 323 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 323 A C 2.367 179.967 177.584 0.026 0.000 1.182 323 A CA 2.435 54.478 52.037 0.010 0.000 0.633 323 A CB -0.954 18.049 19.000 0.006 0.000 0.819 323 A HN 0.268 nan 8.150 nan 0.000 0.448 324 T N -0.017 114.561 114.554 0.039 0.000 2.812 324 T HA -0.004 4.346 4.350 -0.000 0.000 0.264 324 T C 1.816 176.599 174.700 0.137 0.000 1.042 324 T CA 1.233 63.381 62.100 0.079 0.000 1.140 324 T CB -0.374 68.540 68.868 0.076 0.000 0.870 324 T HN 0.403 nan 8.240 nan 0.000 0.445 325 I N 1.640 122.263 120.570 0.089 0.000 2.118 325 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 325 I C 2.941 179.082 176.117 0.040 0.000 1.070 325 I CA 1.383 62.719 61.300 0.059 0.000 1.327 325 I CB -0.485 37.520 38.000 0.009 0.000 1.034 325 I HN 0.208 nan 8.210 nan 0.000 0.405 326 A N 1.309 124.141 122.820 0.020 0.000 1.940 326 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 326 A C 2.232 179.831 177.584 0.025 0.000 1.176 326 A CA 2.134 54.175 52.037 0.007 0.000 0.631 326 A CB -0.548 18.452 19.000 0.000 0.000 0.814 326 A HN 0.601 nan 8.150 nan 0.000 0.446 327 K N -2.003 118.421 120.400 0.041 0.000 2.404 327 K HA 0.136 4.456 4.320 -0.000 0.000 0.194 327 K C 1.504 178.096 176.600 -0.014 0.000 1.023 327 K CA 0.266 56.560 56.287 0.012 0.000 1.094 327 K CB -0.308 32.190 32.500 -0.003 0.000 0.841 327 K HN 0.251 nan 8.250 nan 0.000 0.523 328 F N 3.015 122.895 119.950 -0.118 0.000 2.043 328 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 328 F C 2.305 177.937 175.800 -0.281 0.000 1.121 328 F CA 1.942 59.849 58.000 -0.154 0.000 1.199 328 F CB -0.074 38.886 39.000 -0.067 0.000 0.968 328 F HN 0.078 nan 8.300 nan 0.000 0.478 329 Q N -0.407 119.276 119.800 -0.196 0.000 2.119 329 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 329 Q C 2.558 178.027 176.000 -0.885 0.000 0.972 329 Q CA 1.707 57.166 55.803 -0.572 0.000 0.847 329 Q CB -0.405 28.041 28.738 -0.487 0.000 0.903 329 Q HN 0.533 nan 8.270 nan 0.000 0.433 330 R N 1.488 121.696 120.500 -0.486 0.000 2.081 330 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 330 R C 1.811 177.959 176.300 -0.253 0.000 1.131 330 R CA 1.598 57.545 56.100 -0.254 0.000 0.960 330 R CB -1.055 29.248 30.300 0.005 0.000 0.856 330 R HN 0.275 nan 8.270 nan 0.000 0.436 331 E N 0.798 120.834 120.200 -0.273 0.000 2.047 331 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 331 E C 2.285 178.710 176.600 -0.292 0.000 0.987 331 E CA 1.213 57.468 56.400 -0.242 0.000 0.799 331 E CB -0.249 29.297 29.700 -0.256 0.000 0.752 331 E HN 0.565 nan 8.360 nan 0.000 0.449 332 L N 0.442 121.367 121.223 -0.497 0.000 2.042 332 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 332 L C 2.542 179.336 176.870 -0.127 0.000 1.076 332 L CA 1.408 55.988 54.840 -0.433 0.000 0.749 332 L CB -0.766 40.813 42.059 -0.800 0.000 0.893 332 L HN 0.211 nan 8.230 nan 0.000 0.432 333 G N -0.682 107.961 108.800 -0.262 0.000 2.418 333 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 333 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 333 G C 1.737 176.668 174.900 0.052 0.000 1.158 333 G CA 0.706 45.782 45.100 -0.041 0.000 0.771 333 G HN 0.477 nan 8.290 nan 0.000 0.545 334 A N 0.529 123.355 122.820 0.010 0.000 2.019 334 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 334 A C 2.326 179.929 177.584 0.031 0.000 1.164 334 A CA 1.549 53.599 52.037 0.022 0.000 0.644 334 A CB -0.327 18.672 19.000 -0.001 0.000 0.805 334 A HN 0.420 nan 8.150 nan 0.000 0.449 335 M N -1.588 118.045 119.600 0.055 0.000 2.618 335 M HA 0.169 4.649 4.480 -0.000 0.000 0.240 335 M C 1.360 177.708 176.300 0.080 0.000 1.123 335 M CA 0.862 56.218 55.300 0.093 0.000 1.060 335 M CB 0.239 32.945 32.600 0.177 0.000 1.535 335 M HN 0.612 nan 8.290 nan 0.000 0.507 336 G N -0.335 108.497 108.800 0.053 0.000 2.179 336 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 336 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 336 G C -0.338 174.531 174.900 -0.052 0.000 0.990 336 G CA -0.660 44.449 45.100 0.014 0.000 0.646 336 G HN 0.464 nan 8.290 nan 0.000 0.517 337 Y N 1.634 121.977 120.300 0.071 0.000 2.594 337 Y HA 0.384 4.934 4.550 -0.000 0.000 0.344 337 Y C 1.711 177.669 175.900 0.098 0.000 1.185 337 Y CA -0.200 57.949 58.100 0.082 0.000 1.565 337 Y CB 0.694 39.156 38.460 0.004 0.000 1.415 337 Y HN -0.057 nan 8.280 nan 0.000 0.488 338 K N 1.481 122.020 120.400 0.231 0.000 2.365 338 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 338 K C -0.374 176.438 176.600 0.353 0.000 1.042 338 K CA 0.375 56.803 56.287 0.236 0.000 0.987 338 K CB 0.160 32.717 32.500 0.095 0.000 0.779 338 K HN 0.394 nan 8.250 nan 0.000 0.484 339 F N 1.772 121.847 119.950 0.209 0.000 2.460 339 F HA 0.279 4.806 4.527 -0.000 0.000 0.341 339 F C -0.934 175.034 175.800 0.281 0.000 1.130 339 F CA -0.743 57.395 58.000 0.231 0.000 0.962 339 F CB 1.142 40.257 39.000 0.191 0.000 1.171 339 F HN -0.188 nan 8.300 nan 0.000 0.436 340 Q N 6.458 126.105 119.800 -0.254 0.000 2.356 340 Q HA 0.626 4.966 4.340 -0.000 0.000 0.270 340 Q C -1.679 174.089 176.000 -0.388 0.000 1.058 340 Q CA -0.937 54.715 55.803 -0.252 0.000 0.802 340 Q CB 3.127 31.777 28.738 -0.146 0.000 1.303 340 Q HN 0.584 nan 8.270 nan 0.000 0.444 341 F N -0.976 118.660 119.950 -0.524 0.000 2.608 341 F HA 0.602 5.129 4.527 -0.000 0.000 0.309 341 F C -1.202 174.381 175.800 -0.362 0.000 1.103 341 F CA -1.255 56.428 58.000 -0.528 0.000 0.954 341 F CB 0.829 39.357 39.000 -0.787 0.000 1.267 341 F HN 0.332 nan 8.300 nan 0.000 0.444 342 I N 3.565 124.059 120.570 -0.126 0.000 2.287 342 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 342 I C 1.198 177.331 176.117 0.026 0.000 1.069 342 I CA -0.265 60.969 61.300 -0.110 0.000 1.237 342 I CB 1.472 39.407 38.000 -0.108 0.000 1.418 342 I HN 0.984 nan 8.210 nan 0.000 0.481 343 T N 3.976 118.543 114.554 0.022 0.000 2.665 343 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 343 T C 1.178 176.032 174.700 0.257 0.000 1.035 343 T CA 1.257 63.497 62.100 0.235 0.000 1.151 343 T CB -0.155 68.847 68.868 0.222 0.000 0.862 343 T HN 0.531 nan 8.240 nan 0.000 0.438 344 L N 0.667 121.944 121.223 0.090 0.000 2.872 344 L HA 0.533 4.873 4.340 -0.000 0.000 0.245 344 L C 2.633 179.642 176.870 0.232 0.000 1.211 344 L CA 0.032 54.924 54.840 0.087 0.000 1.013 344 L CB -0.485 41.451 42.059 -0.206 0.000 1.326 344 L HN 0.312 nan 8.230 nan 0.000 0.525 345 A N 1.001 123.930 122.820 0.181 0.000 1.917 345 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 345 A C 2.319 180.016 177.584 0.188 0.000 1.182 345 A CA 2.115 54.245 52.037 0.154 0.000 0.633 345 A CB -0.744 18.313 19.000 0.095 0.000 0.819 345 A HN 0.467 nan 8.150 nan 0.000 0.448 346 G N -1.618 107.305 108.800 0.205 0.000 2.408 346 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 346 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 346 G C 1.456 176.469 174.900 0.188 0.000 1.150 346 G CA 1.040 46.249 45.100 0.183 0.000 0.776 346 G HN 0.523 nan 8.290 nan 0.000 0.542 347 F N 1.074 121.071 119.950 0.079 0.000 2.102 347 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 347 F C 2.695 178.461 175.800 -0.057 0.000 1.105 347 F CA 1.829 59.841 58.000 0.021 0.000 1.239 347 F CB -0.218 38.782 39.000 0.001 0.000 0.991 347 F HN 0.165 nan 8.300 nan 0.000 0.474 348 H N -0.580 118.629 119.070 0.231 0.000 2.357 348 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 348 H C 2.128 177.482 175.328 0.042 0.000 1.082 348 H CA 1.762 57.871 56.048 0.102 0.000 1.342 348 H CB -0.482 29.353 29.762 0.122 0.000 1.389 348 H HN 0.337 nan 8.280 nan 0.000 0.511 349 Q N 1.281 121.174 119.800 0.155 0.000 2.079 349 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 349 Q C 2.503 178.557 176.000 0.089 0.000 0.974 349 Q CA 1.092 56.975 55.803 0.133 0.000 0.840 349 Q CB -0.496 28.303 28.738 0.102 0.000 0.898 349 Q HN 0.483 nan 8.270 nan 0.000 0.430 350 L N -0.113 121.120 121.223 0.015 0.000 2.017 350 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 350 L C 1.832 178.659 176.870 -0.072 0.000 1.073 350 L CA 1.705 56.529 54.840 -0.028 0.000 0.745 350 L CB -0.397 41.635 42.059 -0.044 0.000 0.894 350 L HN 0.279 nan 8.230 nan 0.000 0.432 351 N N -1.119 117.467 118.700 -0.189 0.000 2.171 351 N HA -0.218 4.522 4.740 -0.000 0.000 0.184 351 N C 1.814 177.320 175.510 -0.006 0.000 1.021 351 N CA 1.515 54.447 53.050 -0.195 0.000 0.854 351 N CB -0.291 37.894 38.487 -0.504 0.000 0.994 351 N HN 0.442 nan 8.380 nan 0.000 0.426 352 Y N 1.781 122.056 120.300 -0.041 0.000 2.114 352 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 352 Y C 2.416 178.364 175.900 0.080 0.000 1.143 352 Y CA 1.962 60.091 58.100 0.048 0.000 1.135 352 Y CB -0.798 37.692 38.460 0.051 0.000 0.980 352 Y HN -0.035 nan 8.280 nan 0.000 0.499 353 G N 0.074 108.867 108.800 -0.013 0.000 2.418 353 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 353 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 353 G C 1.569 176.397 174.900 -0.120 0.000 1.158 353 G CA 1.225 46.267 45.100 -0.096 0.000 0.771 353 G HN 0.447 nan 8.290 nan 0.000 0.545 354 M N -0.283 119.281 119.600 -0.059 0.000 2.200 354 M HA 0.251 4.731 4.480 -0.000 0.000 0.265 354 M C 2.051 178.326 176.300 -0.042 0.000 1.066 354 M CA 0.650 55.920 55.300 -0.049 0.000 1.127 354 M CB -0.683 31.900 32.600 -0.028 0.000 1.379 354 M HN 0.218 nan 8.290 nan 0.000 0.420 355 F N 0.821 120.684 119.950 -0.145 0.000 2.095 355 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 355 F C 2.056 177.767 175.800 -0.149 0.000 1.104 355 F CA 1.881 59.808 58.000 -0.122 0.000 1.232 355 F CB -0.162 38.777 39.000 -0.102 0.000 0.987 355 F HN 0.159 nan 8.300 nan 0.000 0.475 356 E N 0.216 120.305 120.200 -0.185 0.000 2.072 356 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 356 E C 2.185 178.660 176.600 -0.208 0.000 0.985 356 E CA 1.044 57.292 56.400 -0.252 0.000 0.801 356 E CB -0.768 28.706 29.700 -0.376 0.000 0.750 356 E HN 0.415 nan 8.360 nan 0.000 0.452 357 L N 1.121 122.244 121.223 -0.167 0.000 2.017 357 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 357 L C 2.227 179.049 176.870 -0.080 0.000 1.073 357 L CA 2.154 56.934 54.840 -0.100 0.000 0.745 357 L CB -0.853 41.159 42.059 -0.079 0.000 0.894 357 L HN 0.030 nan 8.230 nan 0.000 0.432 358 A N -0.385 122.356 122.820 -0.132 0.000 1.908 358 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 358 A C 2.554 180.069 177.584 -0.116 0.000 1.181 358 A CA 1.942 53.923 52.037 -0.093 0.000 0.627 358 A CB -0.689 18.230 19.000 -0.136 0.000 0.818 358 A HN 0.530 nan 8.150 nan 0.000 0.445 359 R N -0.671 119.646 120.500 -0.305 0.000 2.073 359 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 359 R C 2.295 178.523 176.300 -0.121 0.000 1.134 359 R CA 1.615 57.540 56.100 -0.292 0.000 0.952 359 R CB -0.744 29.279 30.300 -0.462 0.000 0.850 359 R HN 0.449 nan 8.270 nan 0.000 0.433 360 G N -0.224 108.529 108.800 -0.078 0.000 2.446 360 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 360 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 360 G C 1.252 176.188 174.900 0.060 0.000 1.168 360 G CA 0.928 46.023 45.100 -0.008 0.000 0.771 360 G HN 0.450 nan 8.290 nan 0.000 0.551 361 Y N 1.545 121.810 120.300 -0.059 0.000 2.145 361 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 361 Y C 2.806 178.679 175.900 -0.044 0.000 1.145 361 Y CA 2.143 60.223 58.100 -0.032 0.000 1.148 361 Y CB -0.356 38.088 38.460 -0.027 0.000 0.981 361 Y HN 0.230 nan 8.280 nan 0.000 0.507 362 K N -0.108 120.271 120.400 -0.036 0.000 2.044 362 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 362 K C 1.587 178.112 176.600 -0.125 0.000 1.049 362 K CA 2.276 58.485 56.287 -0.130 0.000 0.927 362 K CB -0.291 32.160 32.500 -0.081 0.000 0.713 362 K HN 0.295 nan 8.250 nan 0.000 0.443 363 D N -0.428 119.926 120.400 -0.077 0.000 2.194 363 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 363 D C 1.195 177.461 176.300 -0.057 0.000 0.964 363 D CA 1.069 55.033 54.000 -0.060 0.000 0.846 363 D CB 0.230 41.006 40.800 -0.040 0.000 0.962 363 D HN 0.284 nan 8.370 nan 0.000 0.490 364 R N -0.663 119.808 120.500 -0.048 0.000 2.549 364 R HA 0.164 4.504 4.340 -0.000 0.000 0.361 364 R C 0.224 176.512 176.300 -0.020 0.000 0.969 364 R CA -0.223 55.861 56.100 -0.026 0.000 1.158 364 R CB 1.029 31.330 30.300 0.003 0.000 1.456 364 R HN -0.126 nan 8.270 nan 0.000 0.540 365 Q N -0.466 119.283 119.800 -0.084 0.000 1.802 365 Q HA -0.291 4.049 4.340 -0.000 0.000 0.387 365 Q C 1.006 177.107 176.000 0.169 0.000 0.822 365 Q CA 1.952 57.684 55.803 -0.119 0.000 0.840 365 Q CB -1.040 27.602 28.738 -0.161 0.000 3.553 365 Q HN 0.048 nan 8.270 nan 0.000 0.735 366 M N -0.319 119.370 119.600 0.149 0.000 2.460 366 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 366 M C 1.945 178.351 176.300 0.177 0.000 1.071 366 M CA 1.841 57.268 55.300 0.211 0.000 1.096 366 M CB -1.427 31.262 32.600 0.149 0.000 1.408 366 M HN 0.594 nan 8.290 nan 0.000 0.463 367 A N 0.236 123.124 122.820 0.114 0.000 1.933 367 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 367 A C 2.434 180.067 177.584 0.081 0.000 1.175 367 A CA 1.871 53.957 52.037 0.081 0.000 0.628 367 A CB -0.682 18.346 19.000 0.047 0.000 0.814 367 A HN 0.459 nan 8.150 nan 0.000 0.444 368 A N -1.885 121.001 122.820 0.110 0.000 1.929 368 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 368 A C 2.122 179.746 177.584 0.067 0.000 1.176 368 A CA 1.483 53.570 52.037 0.084 0.000 0.628 368 A CB -0.667 18.402 19.000 0.115 0.000 0.816 368 A HN 0.671 nan 8.150 nan 0.000 0.444 369 Y N 0.076 120.411 120.300 0.058 0.000 2.220 369 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 369 Y C 2.908 178.822 175.900 0.023 0.000 1.129 369 Y CA 1.647 59.756 58.100 0.015 0.000 1.161 369 Y CB -0.223 38.240 38.460 0.005 0.000 0.997 369 Y HN 0.317 nan 8.280 nan 0.000 0.522 370 S N -0.072 115.672 115.700 0.074 0.000 2.419 370 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 370 S C 1.758 176.326 174.600 -0.053 0.000 1.016 370 S CA 1.709 59.929 58.200 0.033 0.000 0.974 370 S CB -0.332 62.928 63.200 0.099 0.000 0.786 370 S HN 0.646 nan 8.310 nan 0.000 0.492 371 E N 0.190 120.352 120.200 -0.064 0.000 2.106 371 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 371 E C 1.980 178.497 176.600 -0.137 0.000 0.984 371 E CA 1.193 57.552 56.400 -0.068 0.000 0.806 371 E CB -0.214 29.460 29.700 -0.042 0.000 0.750 371 E HN 0.413 nan 8.360 nan 0.000 0.458 372 L N 1.245 122.314 121.223 -0.257 0.000 2.017 372 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 372 L C 2.375 179.043 176.870 -0.338 0.000 1.073 372 L CA 1.931 56.576 54.840 -0.326 0.000 0.745 372 L CB -0.539 41.240 42.059 -0.467 0.000 0.894 372 L HN 0.082 nan 8.230 nan 0.000 0.432 373 Q N -1.317 118.220 119.800 -0.439 0.000 2.096 373 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 373 Q C 2.175 178.013 176.000 -0.269 0.000 0.982 373 Q CA 1.861 57.450 55.803 -0.357 0.000 0.850 373 Q CB -0.077 28.535 28.738 -0.211 0.000 0.901 373 Q HN 0.584 nan 8.270 nan 0.000 0.422 374 Q N -0.360 119.407 119.800 -0.056 0.000 2.084 374 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 374 Q C 1.996 178.036 176.000 0.066 0.000 0.978 374 Q CA 1.450 57.326 55.803 0.123 0.000 0.844 374 Q CB -0.416 28.383 28.738 0.102 0.000 0.898 374 Q HN 0.497 nan 8.270 nan 0.000 0.426 375 A N 1.067 123.863 122.820 -0.040 0.000 1.972 375 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 375 A C 1.987 179.518 177.584 -0.088 0.000 1.169 375 A CA 1.431 53.433 52.037 -0.059 0.000 0.635 375 A CB -0.370 18.570 19.000 -0.099 0.000 0.810 375 A HN 0.392 nan 8.150 nan 0.000 0.446 376 E N -1.071 119.045 120.200 -0.140 0.000 2.051 376 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 376 E C 1.660 178.324 176.600 0.107 0.000 0.991 376 E CA 1.255 57.594 56.400 -0.102 0.000 0.799 376 E CB -0.290 29.375 29.700 -0.058 0.000 0.748 376 E HN 0.655 nan 8.360 nan 0.000 0.449 377 F N 0.890 120.914 119.950 0.125 0.000 2.134 377 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 377 F C 2.418 178.265 175.800 0.079 0.000 1.097 377 F CA 1.030 59.097 58.000 0.113 0.000 1.264 377 F CB -0.919 38.118 39.000 0.061 0.000 1.001 377 F HN 0.000 nan 8.300 nan 0.000 0.479 378 A N -0.139 122.819 122.820 0.230 0.000 1.933 378 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 378 A C 2.359 180.002 177.584 0.098 0.000 1.175 378 A CA 1.655 53.766 52.037 0.123 0.000 0.628 378 A CB -1.207 17.834 19.000 0.067 0.000 0.814 378 A HN 0.279 nan 8.150 nan 0.000 0.444 379 A N -0.307 122.561 122.820 0.080 0.000 2.168 379 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 379 A C 1.707 179.398 177.584 0.179 0.000 1.152 379 A CA 1.096 53.171 52.037 0.063 0.000 0.716 379 A CB -0.425 18.509 19.000 -0.110 0.000 0.794 379 A HN 0.651 nan 8.150 nan 0.000 0.465 380 E N 0.120 120.463 120.200 0.239 0.000 2.160 380 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 380 E C 2.135 178.822 176.600 0.145 0.000 0.991 380 E CA 0.876 57.411 56.400 0.226 0.000 0.810 380 E CB -0.259 29.585 29.700 0.239 0.000 0.742 380 E HN 0.654 nan 8.360 nan 0.000 0.466 381 A N 1.487 124.376 122.820 0.114 0.000 2.070 381 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 381 A C 1.338 178.961 177.584 0.066 0.000 1.159 381 A CA 1.268 53.350 52.037 0.076 0.000 0.656 381 A CB 0.042 19.077 19.000 0.058 0.000 0.800 381 A HN 0.063 nan 8.150 nan 0.000 0.453 382 D N -1.765 118.681 120.400 0.077 0.000 2.388 382 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 382 D C 1.167 177.517 176.300 0.084 0.000 1.133 382 D CA 0.922 54.961 54.000 0.065 0.000 0.831 382 D CB 0.467 41.297 40.800 0.050 0.000 0.962 382 D HN 0.545 nan 8.370 nan 0.000 0.502 383 G N 0.795 109.661 108.800 0.109 0.000 2.211 383 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.201 383 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.201 383 G C 0.059 175.055 174.900 0.159 0.000 0.997 383 G CA -0.525 44.641 45.100 0.109 0.000 0.652 383 G HN 0.330 nan 8.290 nan 0.000 0.500 384 Y N 2.669 123.001 120.300 0.054 0.000 2.511 384 Y HA 0.412 4.962 4.550 -0.000 0.000 0.332 384 Y C 1.763 177.704 175.900 0.068 0.000 1.177 384 Y CA 1.444 59.578 58.100 0.057 0.000 1.422 384 Y CB 1.306 39.793 38.460 0.045 0.000 1.271 384 Y HN 0.266 nan 8.280 nan 0.000 0.550 385 T N 0.497 114.779 114.554 -0.454 0.000 2.958 385 T HA 0.256 4.606 4.350 -0.000 0.000 0.256 385 T C 1.487 175.887 174.700 -0.500 0.000 0.983 385 T CA 0.302 62.206 62.100 -0.326 0.000 0.924 385 T CB -0.084 68.699 68.868 -0.141 0.000 1.136 385 T HN 0.566 nan 8.240 nan 0.000 0.506 386 A N 1.994 124.215 122.820 -0.999 0.000 2.168 386 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 386 A C 2.316 179.739 177.584 -0.268 0.000 1.152 386 A CA 1.401 53.118 52.037 -0.534 0.000 0.716 386 A CB -1.271 17.494 19.000 -0.391 0.000 0.794 386 A HN 0.543 nan 8.150 nan 0.000 0.465 387 T N 0.580 114.991 114.554 -0.238 0.000 2.699 387 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 387 T C 0.978 175.568 174.700 -0.183 0.000 1.036 387 T CA 1.439 63.508 62.100 -0.051 0.000 1.147 387 T CB -0.305 68.551 68.868 -0.020 0.000 0.862 387 T HN 0.496 nan 8.240 nan 0.000 0.446 388 K N 2.638 122.907 120.400 -0.218 0.000 2.111 388 K HA 0.092 4.412 4.320 -0.000 0.000 0.249 388 K C 1.333 177.735 176.600 -0.331 0.000 1.157 388 K CA -0.233 55.820 56.287 -0.391 0.000 1.048 388 K CB 0.022 32.403 32.500 -0.199 0.000 1.498 388 K HN 0.673 nan 8.250 nan 0.000 0.344 389 H N 0.509 119.438 119.070 -0.235 0.000 2.457 389 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 389 H C 0.829 176.081 175.328 -0.126 0.000 1.064 389 H CA 0.493 56.447 56.048 -0.157 0.000 1.330 389 H CB 0.407 30.095 29.762 -0.123 0.000 1.395 389 H HN 0.420 nan 8.280 nan 0.000 0.541 390 Q N 1.342 121.093 119.800 -0.080 0.000 2.046 390 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 390 Q C 2.492 178.481 176.000 -0.019 0.000 0.975 390 Q CA 0.739 56.542 55.803 -0.000 0.000 0.836 390 Q CB -0.316 28.393 28.738 -0.048 0.000 0.896 390 Q HN 0.512 nan 8.270 nan 0.000 0.428 391 R N 1.043 121.504 120.500 -0.065 0.000 2.081 391 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 391 R C 1.997 178.272 176.300 -0.041 0.000 1.131 391 R CA 1.631 57.707 56.100 -0.039 0.000 0.960 391 R CB -0.005 30.262 30.300 -0.055 0.000 0.856 391 R HN 0.133 nan 8.270 nan 0.000 0.436 392 E N 0.177 120.339 120.200 -0.064 0.000 2.097 392 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 392 E C 1.721 178.277 176.600 -0.074 0.000 1.000 392 E CA 1.866 58.217 56.400 -0.081 0.000 0.804 392 E CB 0.018 29.667 29.700 -0.085 0.000 0.740 392 E HN 0.368 nan 8.360 nan 0.000 0.454 393 V N -3.905 115.991 119.914 -0.031 0.000 3.649 393 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 393 V C 1.280 177.396 176.094 0.036 0.000 1.281 393 V CA 0.692 62.982 62.300 -0.018 0.000 1.143 393 V CB 0.075 31.893 31.823 -0.008 0.000 0.892 393 V HN 0.325 nan 8.190 nan 0.000 0.441 394 G N -0.262 108.575 108.800 0.062 0.000 2.148 394 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.157 394 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.157 394 G C 0.480 175.559 174.900 0.299 0.000 1.012 394 G CA 0.365 45.573 45.100 0.180 0.000 0.677 394 G HN 0.443 nan 8.290 nan 0.000 0.506 395 T N 0.475 115.129 114.554 0.168 0.000 2.665 395 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 395 T C 2.581 177.366 174.700 0.142 0.000 1.035 395 T CA 2.389 64.576 62.100 0.146 0.000 1.151 395 T CB -0.522 68.385 68.868 0.064 0.000 0.862 395 T HN 1.004 nan 8.240 nan 0.000 0.438 396 G N -0.049 108.811 108.800 0.101 0.000 2.418 396 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 396 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 396 G C 1.368 176.309 174.900 0.068 0.000 1.158 396 G CA 0.829 45.970 45.100 0.068 0.000 0.771 396 G HN 0.541 nan 8.290 nan 0.000 0.545 397 Y N 0.771 121.059 120.300 -0.019 0.000 2.097 397 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 397 Y C 2.384 178.184 175.900 -0.165 0.000 1.152 397 Y CA 1.668 59.699 58.100 -0.115 0.000 1.136 397 Y CB -0.458 37.895 38.460 -0.178 0.000 0.975 397 Y HN 0.169 nan 8.280 nan 0.000 0.498 398 F N 0.479 120.401 119.950 -0.045 0.000 2.293 398 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 398 F C 2.118 177.838 175.800 -0.133 0.000 1.086 398 F CA 1.540 59.462 58.000 -0.130 0.000 1.375 398 F CB -0.438 38.563 39.000 0.002 0.000 1.045 398 F HN 0.080 nan 8.300 nan 0.000 0.516 399 D N 0.166 120.595 120.400 0.050 0.000 2.123 399 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 399 D C 2.352 178.612 176.300 -0.066 0.000 0.992 399 D CA 1.440 55.443 54.000 0.004 0.000 0.833 399 D CB -0.537 40.270 40.800 0.011 0.000 0.954 399 D HN 0.215 nan 8.370 nan 0.000 0.455 400 A N 0.322 123.061 122.820 -0.135 0.000 1.902 400 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 400 A C 2.507 179.951 177.584 -0.233 0.000 1.181 400 A CA 1.268 53.199 52.037 -0.177 0.000 0.623 400 A CB -0.741 18.138 19.000 -0.202 0.000 0.818 400 A HN 0.149 nan 8.150 nan 0.000 0.443 401 V N -0.176 119.515 119.914 -0.371 0.000 2.287 401 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 401 V C 2.804 178.819 176.094 -0.133 0.000 1.053 401 V CA 2.403 64.516 62.300 -0.312 0.000 1.027 401 V CB -0.906 30.668 31.823 -0.415 0.000 0.646 401 V HN 0.559 nan 8.190 nan 0.000 0.447 402 S N -0.028 115.628 115.700 -0.074 0.000 2.356 402 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 402 S C 1.903 176.482 174.600 -0.035 0.000 1.032 402 S CA 1.528 59.711 58.200 -0.027 0.000 1.005 402 S CB -0.405 62.796 63.200 0.002 0.000 0.867 402 S HN 0.464 nan 8.310 nan 0.000 0.449 403 L N 1.009 122.205 121.223 -0.045 0.000 2.127 403 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 403 L C 2.652 179.498 176.870 -0.041 0.000 1.089 403 L CA 1.169 55.987 54.840 -0.038 0.000 0.757 403 L CB -0.582 41.455 42.059 -0.038 0.000 0.899 403 L HN 0.319 nan 8.230 nan 0.000 0.434 404 A N 0.191 122.976 122.820 -0.058 0.000 1.872 404 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 404 A C 2.217 179.778 177.584 -0.037 0.000 1.187 404 A CA 1.178 53.184 52.037 -0.051 0.000 0.614 404 A CB -0.566 18.392 19.000 -0.071 0.000 0.826 404 A HN 0.306 nan 8.150 nan 0.000 0.442 405 I N 0.458 121.006 120.570 -0.037 0.000 2.194 405 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 405 I C 2.180 178.288 176.117 -0.016 0.000 1.093 405 I CA 1.851 63.137 61.300 -0.023 0.000 1.355 405 I CB -0.338 37.652 38.000 -0.017 0.000 1.046 405 I HN 0.520 nan 8.210 nan 0.000 0.413 406 T N -1.936 112.608 114.554 -0.016 0.000 3.223 406 T HA 0.366 4.716 4.350 -0.000 0.000 0.259 406 T C 1.262 175.955 174.700 -0.012 0.000 1.015 406 T CA 0.145 62.238 62.100 -0.012 0.000 0.908 406 T CB 0.103 68.966 68.868 -0.009 0.000 1.054 406 T HN 0.530 nan 8.240 nan 0.000 0.567 407 G N 0.802 109.593 108.800 -0.014 0.000 2.321 407 G HA2 0.049 4.009 3.960 -0.000 0.000 0.287 407 G HA3 0.049 4.009 3.960 -0.000 0.000 0.287 407 G C 1.108 176.001 174.900 -0.012 0.000 1.018 407 G CA 0.343 45.436 45.100 -0.013 0.000 0.855 407 G HN 1.859 nan 8.290 nan 0.000 0.507 408 G N -2.243 106.548 108.800 -0.015 0.000 2.176 408 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 408 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 408 G C 0.921 175.815 174.900 -0.010 0.000 0.979 408 G CA 1.176 46.268 45.100 -0.013 0.000 0.641 408 G HN 0.793 nan 8.290 nan 0.000 0.530 409 Q N 0.278 120.073 119.800 -0.009 0.000 2.384 409 Q HA 0.261 4.601 4.340 -0.000 0.000 0.207 409 Q C 1.534 177.531 176.000 -0.005 0.000 0.904 409 Q CA 0.762 56.562 55.803 -0.006 0.000 0.933 409 Q CB 0.340 29.075 28.738 -0.005 0.000 1.077 409 Q HN 0.635 nan 8.270 nan 0.000 0.522 410 S N 0.401 116.097 115.700 -0.006 0.000 2.642 410 S HA -0.035 4.435 4.470 -0.000 0.000 0.308 410 S C 1.010 175.609 174.600 -0.002 0.000 1.255 410 S CA 0.082 58.280 58.200 -0.004 0.000 1.057 410 S CB 0.464 63.662 63.200 -0.004 0.000 0.785 410 S HN 0.219 nan 8.310 nan 0.000 0.500 411 S N 2.544 118.243 115.700 -0.001 0.000 2.528 411 S HA 0.042 4.512 4.470 -0.000 0.000 0.219 411 S C 1.277 175.878 174.600 0.001 0.000 0.985 411 S CA 0.692 58.892 58.200 0.000 0.000 0.914 411 S CB 0.132 63.332 63.200 0.000 0.000 0.776 411 S HN 0.968 nan 8.310 nan 0.000 0.526 412 T N 0.546 115.101 114.554 0.002 0.000 3.331 412 T HA 0.202 4.552 4.350 -0.000 0.000 0.282 412 T C 0.380 175.082 174.700 0.005 0.000 1.010 412 T CA -0.492 61.609 62.100 0.002 0.000 0.928 412 T CB -0.215 68.653 68.868 0.001 0.000 1.154 412 T HN 0.261 nan 8.240 nan 0.000 0.516 413 T N -1.003 113.554 114.554 0.006 0.000 2.860 413 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 413 T C 1.399 176.106 174.700 0.011 0.000 1.045 413 T CA -0.145 61.961 62.100 0.009 0.000 1.071 413 T CB 1.369 70.241 68.868 0.006 0.000 0.985 413 T HN 0.276 nan 8.240 nan 0.000 0.537 414 A N 1.672 124.501 122.820 0.015 0.000 1.993 414 A HA 0.231 4.551 4.320 -0.000 0.000 0.207 414 A C 2.343 179.935 177.584 0.013 0.000 1.224 414 A CA -0.020 52.026 52.037 0.014 0.000 0.749 414 A CB -0.319 18.691 19.000 0.017 0.000 0.884 414 A HN 0.727 nan 8.150 nan 0.000 0.467 415 M N 0.242 119.850 119.600 0.014 0.000 2.156 415 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 415 M C 2.014 178.321 176.300 0.011 0.000 1.067 415 M CA 1.634 56.940 55.300 0.010 0.000 1.131 415 M CB -1.133 31.473 32.600 0.010 0.000 1.368 415 M HN 0.538 nan 8.290 nan 0.000 0.416 416 K N 0.910 121.317 120.400 0.012 0.000 2.044 416 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 416 K C 0.895 177.504 176.600 0.017 0.000 1.049 416 K CA 1.527 57.822 56.287 0.013 0.000 0.927 416 K CB 0.067 32.573 32.500 0.011 0.000 0.713 416 K HN 0.387 nan 8.250 nan 0.000 0.443 417 E N 1.078 121.288 120.200 0.016 0.000 2.437 417 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 417 E C -0.397 176.217 176.600 0.024 0.000 1.029 417 E CA -0.286 56.126 56.400 0.019 0.000 0.948 417 E CB 0.862 30.572 29.700 0.016 0.000 1.082 417 E HN 0.294 nan 8.360 nan 0.000 0.456 418 S N -0.064 115.649 115.700 0.023 0.000 2.617 418 S HA 0.052 4.522 4.470 -0.000 0.000 0.269 418 S C 1.523 176.150 174.600 0.044 0.000 1.292 418 S CA -0.181 58.034 58.200 0.025 0.000 1.010 418 S CB 1.469 64.673 63.200 0.007 0.000 0.944 418 S HN 0.178 nan 8.310 nan 0.000 0.536 419 T N -1.550 113.039 114.554 0.060 0.000 2.915 419 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 419 T C 1.433 176.228 174.700 0.159 0.000 1.071 419 T CA 1.213 63.379 62.100 0.111 0.000 1.132 419 T CB -0.652 68.297 68.868 0.135 0.000 0.878 419 T HN 0.801 nan 8.240 nan 0.000 0.479 420 E N 1.188 121.406 120.200 0.030 0.000 2.038 420 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 420 E C 2.157 178.813 176.600 0.093 0.000 1.000 420 E CA 1.894 58.244 56.400 -0.084 0.000 0.803 420 E CB -0.506 29.037 29.700 -0.262 0.000 0.750 420 E HN 0.539 nan 8.360 nan 0.000 0.448 421 T N 0.232 114.820 114.554 0.056 0.000 2.788 421 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 421 T C 1.766 176.523 174.700 0.095 0.000 1.044 421 T CA 1.263 63.403 62.100 0.068 0.000 1.139 421 T CB -0.258 68.633 68.868 0.038 0.000 0.867 421 T HN 0.357 nan 8.240 nan 0.000 0.454 422 A N 0.898 123.781 122.820 0.104 0.000 1.930 422 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 422 A C 2.082 179.724 177.584 0.096 0.000 1.176 422 A CA 0.875 52.964 52.037 0.086 0.000 0.632 422 A CB -0.193 18.850 19.000 0.071 0.000 0.819 422 A HN 0.512 nan 8.150 nan 0.000 0.445 423 Q N -2.235 117.673 119.800 0.180 0.000 2.246 423 Q HA 0.338 4.678 4.340 -0.000 0.000 0.222 423 Q C -0.734 175.203 176.000 -0.106 0.000 0.851 423 Q CA -0.217 55.629 55.803 0.072 0.000 0.945 423 Q CB 0.655 29.455 28.738 0.104 0.000 1.122 423 Q HN 0.629 nan 8.270 nan 0.000 0.508 424 F N 0.000 119.969 119.950 0.032 0.000 2.286 424 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 424 F CA 0.000 58.029 58.000 0.048 0.000 1.383 424 F CB 0.000 39.055 39.000 0.092 0.000 1.145 424 F HN 0.000 nan 8.300 nan 0.000 0.574