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_D 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 QFK 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 0.000 176.230 176.300 -0.117 0.000 2.045 3 D CA 0.000 54.019 54.000 0.032 0.000 0.868 3 D CB 0.000 40.839 40.800 0.065 0.000 0.688 4 F N 0.436 120.402 119.950 0.028 0.000 2.456 4 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 4 F C 2.203 177.958 175.800 -0.076 0.000 1.104 4 F CA 0.993 58.920 58.000 -0.122 0.000 1.435 4 F CB -0.117 38.651 39.000 -0.386 0.000 1.078 4 F HN 0.383 nan 8.300 nan 0.000 0.546 5 Y N -0.387 120.045 120.300 0.219 0.000 2.293 5 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 5 Y C 2.548 178.516 175.900 0.114 0.000 1.137 5 Y CA 1.374 59.594 58.100 0.201 0.000 1.202 5 Y CB -0.872 37.683 38.460 0.159 0.000 0.990 5 Y HN -0.080 nan 8.280 nan 0.000 0.537 6 S N 0.191 116.011 115.700 0.201 0.000 2.399 6 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 6 S C 1.903 176.547 174.600 0.073 0.000 1.022 6 S CA 1.157 59.420 58.200 0.104 0.000 0.983 6 S CB -0.498 62.732 63.200 0.049 0.000 0.803 6 S HN 0.387 nan 8.310 nan 0.000 0.480 7 L N 0.298 121.555 121.223 0.056 0.000 2.291 7 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 7 L C 0.170 177.091 176.870 0.086 0.000 1.120 7 L CA 0.793 55.663 54.840 0.049 0.000 0.799 7 L CB -0.254 41.820 42.059 0.026 0.000 0.925 7 L HN 0.222 nan 8.230 nan 0.000 0.446 8 I N -0.542 120.098 120.570 0.117 0.000 2.750 8 I HA 0.186 4.356 4.170 -0.000 0.000 0.279 8 I C -1.760 174.439 176.117 0.137 0.000 1.206 8 I CA -1.339 60.041 61.300 0.133 0.000 1.101 8 I CB 1.113 39.224 38.000 0.185 0.000 1.431 8 I HN -0.197 nan 8.210 nan 0.000 0.551 9 P HA -0.183 nan 4.420 nan 0.000 0.217 9 P C 1.459 178.810 177.300 0.085 0.000 1.148 9 P CA 1.300 64.457 63.100 0.095 0.000 0.828 9 P CB 0.130 31.868 31.700 0.063 0.000 0.783 10 S N -1.829 113.913 115.700 0.070 0.000 2.558 10 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 10 S C 1.072 175.688 174.600 0.027 0.000 0.975 10 S CA -0.147 58.081 58.200 0.046 0.000 0.912 10 S CB -0.816 62.405 63.200 0.035 0.000 0.776 10 S HN 0.116 nan 8.310 nan 0.000 0.526 11 A N 4.148 126.992 122.820 0.039 0.000 2.492 11 A HA 0.509 4.829 4.320 -0.000 0.000 0.254 11 A C -1.767 175.817 177.584 0.000 0.000 1.091 11 A CA -1.334 50.665 52.037 -0.063 0.000 0.768 11 A CB -0.243 18.703 19.000 -0.091 0.000 1.028 11 A HN 0.408 nan 8.150 nan 0.000 0.498 12 P HA 0.319 nan 4.420 nan 0.000 0.272 12 P C 0.127 177.447 177.300 0.034 0.000 1.230 12 P CA -0.294 62.799 63.100 -0.011 0.000 0.788 12 P CB 0.275 31.979 31.700 0.007 0.000 0.949 13 K N 0.585 121.000 120.400 0.024 0.000 2.504 13 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 13 K C 1.390 178.015 176.600 0.043 0.000 1.025 13 K CA 0.501 56.777 56.287 -0.019 0.000 1.093 13 K CB -1.760 30.722 32.500 -0.031 0.000 0.873 13 K HN 0.956 nan 8.250 nan 0.000 0.483 14 G N 1.151 109.985 108.800 0.057 0.000 2.179 14 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 14 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 14 G C 1.296 176.273 174.900 0.129 0.000 0.977 14 G CA 1.070 46.249 45.100 0.131 0.000 0.641 14 G HN 1.120 nan 8.290 nan 0.000 0.533 15 R N 0.332 120.786 120.500 -0.077 0.000 2.103 15 R HA 0.025 4.365 4.340 -0.000 0.000 0.242 15 R C 1.602 177.440 176.300 -0.770 0.000 1.142 15 R CA 2.183 57.816 56.100 -0.780 0.000 0.960 15 R CB -0.667 28.914 30.300 -1.198 0.000 0.858 15 R HN 0.504 nan 8.270 nan 0.000 0.439 16 F N 0.846 120.747 119.950 -0.082 0.000 2.668 16 F HA 0.299 4.826 4.527 -0.000 0.000 0.297 16 F C -0.247 175.576 175.800 0.039 0.000 1.124 16 F CA -1.182 56.753 58.000 -0.108 0.000 1.353 16 F CB -0.227 38.602 39.000 -0.285 0.000 0.992 16 F HN -0.176 nan 8.300 nan 0.000 0.524 17 D N 0.690 121.226 120.400 0.226 0.000 2.487 17 D HA 0.274 4.913 4.640 -0.000 0.000 0.243 17 D C 1.505 177.898 176.300 0.155 0.000 1.154 17 D CA 1.433 55.546 54.000 0.190 0.000 0.876 17 D CB 0.749 41.654 40.800 0.176 0.000 1.161 17 D HN 0.485 nan 8.370 nan 0.000 0.478 18 G N 2.081 110.948 108.800 0.112 0.000 2.184 18 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 18 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 18 G C 0.306 175.212 174.900 0.010 0.000 0.975 18 G CA -0.246 44.898 45.100 0.074 0.000 0.642 18 G HN 0.474 nan 8.290 nan 0.000 0.536 19 I N 1.359 121.937 120.570 0.014 0.000 2.325 19 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 19 I C 0.162 176.174 176.117 -0.175 0.000 1.019 19 I CA -0.976 60.279 61.300 -0.075 0.000 1.302 19 I CB 1.177 39.178 38.000 0.002 0.000 1.401 19 I HN 0.007 nan 8.210 nan 0.000 0.485 20 E N 6.602 126.631 120.200 -0.285 0.000 2.214 20 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 20 E C -0.402 176.070 176.600 -0.213 0.000 0.977 20 E CA -0.648 55.586 56.400 -0.278 0.000 0.827 20 E CB 2.060 31.535 29.700 -0.376 0.000 1.130 20 E HN 0.396 nan 8.360 nan 0.000 0.394 21 R N 0.304 120.682 120.500 -0.203 0.000 2.621 21 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 21 R C 0.452 176.669 176.300 -0.138 0.000 0.998 21 R CA -0.463 55.470 56.100 -0.279 0.000 0.895 21 R CB 1.732 31.540 30.300 -0.820 0.000 1.195 21 R HN 0.568 nan 8.270 nan 0.000 0.450 22 A N 2.308 125.116 122.820 -0.020 0.000 2.015 22 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 22 A C 0.692 178.304 177.584 0.048 0.000 1.163 22 A CA 1.021 53.081 52.037 0.039 0.000 0.646 22 A CB -0.512 18.518 19.000 0.050 0.000 0.806 22 A HN 0.748 nan 8.150 nan 0.000 0.448 23 H N -0.808 118.283 119.070 0.036 0.000 2.559 23 H HA 0.571 5.127 4.556 -0.000 0.000 0.343 23 H C -0.146 175.279 175.328 0.162 0.000 1.209 23 H CA 0.117 56.205 56.048 0.067 0.000 1.287 23 H CB 0.405 30.200 29.762 0.055 0.000 1.650 23 H HN 0.153 nan 8.280 nan 0.000 0.567 24 T N -3.224 111.485 114.554 0.258 0.000 2.936 24 T HA 0.515 4.864 4.350 -0.000 0.000 0.282 24 T C 1.424 176.244 174.700 0.200 0.000 1.003 24 T CA -0.326 61.900 62.100 0.210 0.000 1.005 24 T CB 1.363 70.281 68.868 0.085 0.000 1.097 24 T HN 0.744 nan 8.240 nan 0.000 0.532 25 A N 0.375 123.080 122.820 -0.192 0.000 1.902 25 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 25 A C 2.294 179.786 177.584 -0.153 0.000 1.181 25 A CA 1.276 53.016 52.037 -0.494 0.000 0.623 25 A CB -0.959 17.593 19.000 -0.746 0.000 0.818 25 A HN 0.881 nan 8.150 nan 0.000 0.443 26 E N 0.484 120.634 120.200 -0.083 0.000 2.077 26 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 26 E C 1.561 178.165 176.600 0.007 0.000 0.989 26 E CA 1.327 57.707 56.400 -0.033 0.000 0.800 26 E CB -0.432 29.256 29.700 -0.021 0.000 0.746 26 E HN 0.579 nan 8.360 nan 0.000 0.452 27 D N 0.312 120.741 120.400 0.048 0.000 2.116 27 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 27 D C 2.150 178.478 176.300 0.046 0.000 0.998 27 D CA 0.996 55.031 54.000 0.057 0.000 0.836 27 D CB -0.356 40.509 40.800 0.108 0.000 0.951 27 D HN 0.047 nan 8.370 nan 0.000 0.449 28 V N 1.207 121.172 119.914 0.085 0.000 2.295 28 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 28 V C 2.377 178.494 176.094 0.038 0.000 1.049 28 V CA 1.690 64.034 62.300 0.072 0.000 1.024 28 V CB -0.410 31.493 31.823 0.134 0.000 0.648 28 V HN 0.191 nan 8.190 nan 0.000 0.447 29 K N -0.256 120.152 120.400 0.012 0.000 2.097 29 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 29 K C 2.408 179.015 176.600 0.011 0.000 1.049 29 K CA 1.443 57.733 56.287 0.005 0.000 0.933 29 K CB -0.272 32.220 32.500 -0.014 0.000 0.717 29 K HN 0.300 nan 8.250 nan 0.000 0.442 30 R N 1.101 121.606 120.500 0.009 0.000 2.096 30 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 30 R C 1.596 177.904 176.300 0.013 0.000 1.127 30 R CA 1.106 57.211 56.100 0.008 0.000 0.968 30 R CB 0.015 30.316 30.300 0.003 0.000 0.861 30 R HN 0.165 nan 8.270 nan 0.000 0.440 31 L N -0.330 120.905 121.223 0.020 0.000 2.667 31 L HA 0.206 4.546 4.340 -0.000 0.000 0.232 31 L C 2.013 178.921 176.870 0.063 0.000 1.138 31 L CA -0.059 54.800 54.840 0.033 0.000 0.921 31 L CB 0.139 42.209 42.059 0.018 0.000 1.180 31 L HN 0.047 nan 8.230 nan 0.000 0.487 32 R N 0.366 120.898 120.500 0.053 0.000 2.265 32 R HA 0.205 4.545 4.340 -0.000 0.000 0.194 32 R C 0.851 177.185 176.300 0.056 0.000 0.931 32 R CA 0.579 56.716 56.100 0.062 0.000 1.032 32 R CB 0.509 30.839 30.300 0.050 0.000 0.980 32 R HN 0.371 nan 8.270 nan 0.000 0.497 33 G N -0.019 108.807 108.800 0.043 0.000 2.782 33 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.228 33 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.228 33 G C 0.232 175.148 174.900 0.027 0.000 1.372 33 G CA 0.002 45.123 45.100 0.035 0.000 0.862 33 G HN 0.299 nan 8.290 nan 0.000 0.547 34 S N -1.678 114.034 115.700 0.020 0.000 2.539 34 S HA 0.532 5.002 4.470 -0.000 0.000 0.221 34 S C 0.787 175.393 174.600 0.010 0.000 0.987 34 S CA 1.175 59.383 58.200 0.013 0.000 0.929 34 S CB 0.060 63.266 63.200 0.009 0.000 0.832 34 S HN 2.249 nan 8.310 nan 0.000 0.492 35 V N -1.306 118.615 119.914 0.011 0.000 3.001 35 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 35 V C -0.824 175.270 176.094 -0.000 0.000 1.099 35 V CA -1.148 61.154 62.300 0.002 0.000 0.989 35 V CB 1.755 33.577 31.823 -0.003 0.000 1.040 35 V HN 0.265 nan 8.190 nan 0.000 0.434 36 E N 2.058 122.249 120.200 -0.014 0.000 2.130 36 E HA 0.598 4.948 4.350 -0.000 0.000 0.284 36 E C -1.185 175.372 176.600 -0.072 0.000 1.018 36 E CA -0.516 55.868 56.400 -0.027 0.000 0.817 36 E CB 1.014 30.700 29.700 -0.024 0.000 1.078 36 E HN 0.727 nan 8.360 nan 0.000 0.396 37 I N 5.044 125.545 120.570 -0.116 0.000 2.406 37 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 37 I C -0.123 175.689 176.117 -0.508 0.000 0.999 37 I CA -0.991 60.142 61.300 -0.279 0.000 1.124 37 I CB 1.512 39.352 38.000 -0.265 0.000 1.289 37 I HN 0.271 nan 8.210 nan 0.000 0.441 38 K N 5.575 125.689 120.400 -0.477 0.000 2.172 38 K HA 0.371 4.691 4.320 -0.000 0.000 0.276 38 K C -1.230 174.988 176.600 -0.637 0.000 1.013 38 K CA -0.496 55.543 56.287 -0.413 0.000 0.913 38 K CB 1.251 33.636 32.500 -0.190 0.000 1.055 38 K HN 0.376 nan 8.250 nan 0.000 0.461 39 Y N 0.935 121.231 120.300 -0.006 0.000 2.915 39 Y HA 0.132 4.682 4.550 -0.000 0.000 0.350 39 Y C 1.339 177.230 175.900 -0.016 0.000 1.061 39 Y CA -0.379 57.716 58.100 -0.008 0.000 1.179 39 Y CB 0.869 39.328 38.460 -0.002 0.000 1.180 39 Y HN 0.534 nan 8.280 nan 0.000 0.605 40 S N 0.854 116.578 115.700 0.039 0.000 2.356 40 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 40 S C 1.978 176.567 174.600 -0.017 0.000 1.032 40 S CA 1.246 59.441 58.200 -0.009 0.000 1.005 40 S CB -0.120 63.046 63.200 -0.057 0.000 0.867 40 S HN 0.666 nan 8.310 nan 0.000 0.449 41 L N 1.033 122.244 121.223 -0.019 0.000 2.141 41 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 41 L C 2.747 179.636 176.870 0.033 0.000 1.094 41 L CA 0.957 55.777 54.840 -0.034 0.000 0.763 41 L CB -0.679 41.373 42.059 -0.012 0.000 0.908 41 L HN 0.326 nan 8.230 nan 0.000 0.437 42 A N 0.022 122.884 122.820 0.070 0.000 1.873 42 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 42 A C 2.178 179.799 177.584 0.061 0.000 1.186 42 A CA 1.393 53.472 52.037 0.070 0.000 0.616 42 A CB -0.341 18.707 19.000 0.080 0.000 0.823 42 A HN 0.406 nan 8.150 nan 0.000 0.442 43 E N -0.525 119.715 120.200 0.067 0.000 2.038 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 43 E C 2.152 178.773 176.600 0.036 0.000 1.000 43 E CA 1.649 58.079 56.400 0.050 0.000 0.803 43 E CB -0.336 29.391 29.700 0.044 0.000 0.750 43 E HN 0.660 nan 8.360 nan 0.000 0.448 44 M N 0.310 119.923 119.600 0.022 0.000 2.080 44 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 44 M C 2.481 178.814 176.300 0.055 0.000 1.068 44 M CA 1.757 57.070 55.300 0.023 0.000 1.109 44 M CB -0.522 32.064 32.600 -0.023 0.000 1.342 44 M HN 0.197 nan 8.290 nan 0.000 0.405 45 G N -0.138 108.698 108.800 0.060 0.000 2.421 45 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 45 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 45 G C 1.646 176.593 174.900 0.079 0.000 1.171 45 G CA 0.975 46.124 45.100 0.082 0.000 0.775 45 G HN 0.538 nan 8.290 nan 0.000 0.543 46 A N 1.292 124.151 122.820 0.064 0.000 1.883 46 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 46 A C 2.301 179.949 177.584 0.107 0.000 1.186 46 A CA 2.072 54.149 52.037 0.066 0.000 0.624 46 A CB -0.477 18.540 19.000 0.028 0.000 0.822 46 A HN 0.360 nan 8.150 nan 0.000 0.444 47 N N -0.778 117.975 118.700 0.087 0.000 2.171 47 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 47 N C 1.848 177.465 175.510 0.180 0.000 1.021 47 N CA 1.368 54.491 53.050 0.122 0.000 0.854 47 N CB -0.467 38.062 38.487 0.070 0.000 0.994 47 N HN 0.643 nan 8.380 nan 0.000 0.426 48 R N 0.513 121.094 120.500 0.135 0.000 2.075 48 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 48 R C 2.039 178.426 176.300 0.146 0.000 1.126 48 R CA 0.817 56.994 56.100 0.129 0.000 0.963 48 R CB -0.373 29.991 30.300 0.108 0.000 0.858 48 R HN 0.084 nan 8.270 nan 0.000 0.435 49 L N 0.693 122.005 121.223 0.149 0.000 2.012 49 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 49 L C 2.057 179.053 176.870 0.211 0.000 1.073 49 L CA 1.934 56.859 54.840 0.142 0.000 0.748 49 L CB -0.898 41.218 42.059 0.094 0.000 0.891 49 L HN 0.395 nan 8.230 nan 0.000 0.431 50 W N 0.819 122.159 121.300 0.067 0.000 2.338 50 W HA -0.310 4.350 4.660 -0.000 0.000 0.304 50 W C 2.477 179.128 176.519 0.219 0.000 1.212 50 W CA 2.180 59.605 57.345 0.133 0.000 1.264 50 W CB -0.076 29.422 29.460 0.063 0.000 1.142 50 W HN 0.328 nan 8.180 nan 0.000 0.512 51 K N 0.463 120.994 120.400 0.218 0.000 2.001 51 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 51 K C 2.302 178.930 176.600 0.046 0.000 1.048 51 K CA 1.751 58.094 56.287 0.092 0.000 0.932 51 K CB -0.698 31.870 32.500 0.114 0.000 0.715 51 K HN 0.175 nan 8.250 nan 0.000 0.437 52 L N 1.600 122.860 121.223 0.061 0.000 2.012 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 52 L C 2.483 179.352 176.870 -0.002 0.000 1.073 52 L CA 1.546 56.407 54.840 0.036 0.000 0.748 52 L CB -0.613 41.485 42.059 0.064 0.000 0.891 52 L HN 0.405 nan 8.230 nan 0.000 0.431 53 I N -3.801 116.749 120.570 -0.034 0.000 3.001 53 I HA -0.194 3.976 4.170 -0.000 0.000 0.268 53 I C 1.840 177.756 176.117 -0.335 0.000 1.267 53 I CA 1.309 62.531 61.300 -0.131 0.000 1.472 53 I CB -0.525 37.391 38.000 -0.141 0.000 1.089 53 I HN 0.238 nan 8.210 nan 0.000 0.468 54 H N 0.770 119.700 119.070 -0.234 0.000 2.547 54 H HA 0.188 4.744 4.556 -0.000 0.000 0.272 54 H C 1.615 176.862 175.328 -0.135 0.000 0.971 54 H CA 0.830 56.732 56.048 -0.244 0.000 1.245 54 H CB 0.444 29.977 29.762 -0.380 0.000 1.440 54 H HN 0.438 nan 8.280 nan 0.000 0.540 55 E N -0.190 120.006 120.200 -0.007 0.000 2.372 55 E HA 0.027 4.377 4.350 -0.000 0.000 0.201 55 E C 0.063 176.646 176.600 -0.029 0.000 0.938 55 E CA 0.035 56.429 56.400 -0.010 0.000 0.944 55 E CB 0.791 30.489 29.700 -0.004 0.000 0.937 55 E HN 0.283 nan 8.360 nan 0.000 0.495 56 E N 1.335 121.511 120.200 -0.040 0.000 2.313 56 E HA 0.010 4.360 4.350 -0.000 0.000 0.272 56 E C 0.269 176.836 176.600 -0.056 0.000 1.038 56 E CA -0.084 56.275 56.400 -0.070 0.000 0.863 56 E CB 0.889 30.534 29.700 -0.092 0.000 1.060 56 E HN 0.027 nan 8.360 nan 0.000 0.402 57 D N 0.932 121.280 120.400 -0.086 0.000 2.149 57 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 57 D C 0.555 176.957 176.300 0.170 0.000 1.001 57 D CA 1.625 55.633 54.000 0.013 0.000 0.849 57 D CB -0.081 40.711 40.800 -0.013 0.000 0.939 57 D HN 0.402 nan 8.370 nan 0.000 0.449 58 F N -3.576 116.376 119.950 0.003 0.000 2.746 58 F HA 0.432 4.959 4.527 -0.000 0.000 0.311 58 F C -1.534 174.285 175.800 0.032 0.000 1.135 58 F CA -1.402 56.611 58.000 0.021 0.000 0.954 58 F CB 0.978 39.987 39.000 0.015 0.000 1.276 58 F HN -0.378 nan 8.300 nan 0.000 0.440 59 V N 3.597 123.635 119.914 0.206 0.000 2.347 59 V HA 0.426 4.546 4.120 -0.000 0.000 0.280 59 V C -0.845 175.340 176.094 0.151 0.000 1.021 59 V CA -0.592 61.802 62.300 0.156 0.000 0.847 59 V CB 1.221 33.210 31.823 0.276 0.000 0.990 59 V HN 0.825 nan 8.190 nan 0.000 0.444 60 N N 4.136 122.896 118.700 0.101 0.000 2.417 60 N HA 0.867 5.607 4.740 -0.000 0.000 0.300 60 N C -0.657 174.848 175.510 -0.009 0.000 1.102 60 N CA -0.607 52.462 53.050 0.032 0.000 0.886 60 N CB 2.471 41.055 38.487 0.161 0.000 1.203 60 N HN 0.698 nan 8.380 nan 0.000 0.496 61 A N 0.622 123.400 122.820 -0.070 0.000 2.569 61 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 61 A C -1.428 176.204 177.584 0.081 0.000 1.136 61 A CA -0.788 51.283 52.037 0.056 0.000 0.710 61 A CB 1.163 20.265 19.000 0.169 0.000 1.303 61 A HN 0.575 nan 8.150 nan 0.000 0.413 62 L N 0.489 121.805 121.223 0.155 0.000 2.370 62 L HA 0.638 4.978 4.340 -0.000 0.000 0.266 62 L C 0.739 177.781 176.870 0.286 0.000 1.002 62 L CA -1.012 53.931 54.840 0.171 0.000 0.818 62 L CB 2.206 44.333 42.059 0.114 0.000 1.325 62 L HN 0.919 nan 8.230 nan 0.000 0.418 63 G N 1.405 110.417 108.800 0.353 0.000 2.356 63 G HA2 0.449 4.409 3.960 -0.000 0.000 0.273 63 G HA3 0.449 4.409 3.960 -0.000 0.000 0.273 63 G C -0.126 174.912 174.900 0.230 0.000 1.213 63 G CA -0.115 45.219 45.100 0.390 0.000 0.955 63 G HN 0.686 nan 8.290 nan 0.000 0.454 64 A N 2.818 125.739 122.820 0.168 0.000 2.274 64 A HA 0.541 4.861 4.320 -0.000 0.000 0.309 64 A C 0.862 178.513 177.584 0.110 0.000 1.226 64 A CA -0.701 51.413 52.037 0.130 0.000 0.853 64 A CB 0.802 19.868 19.000 0.109 0.000 1.146 64 A HN 1.305 nan 8.150 nan 0.000 0.518 65 L N 1.560 122.854 121.223 0.118 0.000 2.640 65 L HA 0.436 4.776 4.340 -0.000 0.000 0.230 65 L C 0.437 177.349 176.870 0.070 0.000 1.123 65 L CA 0.586 55.488 54.840 0.103 0.000 0.900 65 L CB -0.599 41.546 42.059 0.143 0.000 1.146 65 L HN 0.623 nan 8.230 nan 0.000 0.484 66 S N -2.421 113.319 115.700 0.065 0.000 2.588 66 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 66 S C 0.772 175.400 174.600 0.047 0.000 1.157 66 S CA -0.293 57.934 58.200 0.046 0.000 0.824 66 S CB 0.753 63.977 63.200 0.039 0.000 1.126 66 S HN 0.124 nan 8.310 nan 0.000 0.464 67 G N 1.372 110.192 108.800 0.032 0.000 2.459 67 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 67 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 67 G C 1.086 176.003 174.900 0.028 0.000 1.183 67 G CA 1.091 46.208 45.100 0.027 0.000 0.776 67 G HN 0.846 nan 8.290 nan 0.000 0.552 68 N N 0.072 118.785 118.700 0.022 0.000 2.094 68 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 68 N C 2.391 177.937 175.510 0.059 0.000 1.023 68 N CA 1.165 54.231 53.050 0.028 0.000 0.857 68 N CB -0.161 38.340 38.487 0.024 0.000 1.013 68 N HN 0.435 nan 8.380 nan 0.000 0.426 69 Q N 0.529 120.369 119.800 0.066 0.000 2.030 69 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 69 Q C 2.298 178.357 176.000 0.097 0.000 0.986 69 Q CA 1.583 57.437 55.803 0.085 0.000 0.843 69 Q CB -0.173 28.618 28.738 0.088 0.000 0.904 69 Q HN 0.414 nan 8.270 nan 0.000 0.420 70 A N 0.901 123.776 122.820 0.092 0.000 1.908 70 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 70 A C 2.029 179.691 177.584 0.130 0.000 1.181 70 A CA 1.758 53.858 52.037 0.106 0.000 0.627 70 A CB -0.638 18.419 19.000 0.094 0.000 0.818 70 A HN 0.470 nan 8.150 nan 0.000 0.445 71 M N -0.990 118.683 119.600 0.122 0.000 2.086 71 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 71 M C 2.062 178.500 176.300 0.230 0.000 1.067 71 M CA 1.790 57.199 55.300 0.182 0.000 1.116 71 M CB -0.190 32.444 32.600 0.057 0.000 1.348 71 M HN 0.369 nan 8.290 nan 0.000 0.407 72 Q N -0.147 119.748 119.800 0.158 0.000 2.224 72 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 72 Q C 1.945 178.025 176.000 0.133 0.000 0.970 72 Q CA 1.494 57.393 55.803 0.160 0.000 0.865 72 Q CB -0.531 28.304 28.738 0.162 0.000 0.922 72 Q HN 0.650 nan 8.270 nan 0.000 0.445 73 M N -0.196 119.475 119.600 0.120 0.000 2.086 73 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 73 M C 2.215 178.556 176.300 0.068 0.000 1.067 73 M CA 1.294 56.651 55.300 0.094 0.000 1.116 73 M CB -0.312 32.349 32.600 0.102 0.000 1.348 73 M HN -0.024 nan 8.290 nan 0.000 0.407 74 V N -0.175 119.789 119.914 0.082 0.000 2.358 74 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 74 V C 2.325 178.346 176.094 -0.122 0.000 1.047 74 V CA 1.787 64.078 62.300 -0.015 0.000 1.035 74 V CB -0.866 30.966 31.823 0.016 0.000 0.658 74 V HN 0.457 nan 8.190 nan 0.000 0.452 75 R N 0.472 120.971 120.500 -0.002 0.000 2.105 75 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 75 R C 2.137 178.432 176.300 -0.009 0.000 1.135 75 R CA 1.616 57.710 56.100 -0.010 0.000 0.967 75 R CB -0.380 30.028 30.300 0.180 0.000 0.861 75 R HN 0.504 nan 8.270 nan 0.000 0.442 76 A N -0.559 122.278 122.820 0.029 0.000 2.168 76 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 76 A C 1.391 178.968 177.584 -0.010 0.000 1.152 76 A CA 1.105 53.158 52.037 0.027 0.000 0.716 76 A CB -0.209 18.820 19.000 0.048 0.000 0.794 76 A HN 0.604 nan 8.150 nan 0.000 0.465 77 G N -1.748 107.026 108.800 -0.044 0.000 2.144 77 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 77 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 77 G C 0.023 174.898 174.900 -0.041 0.000 0.988 77 G CA 0.035 45.099 45.100 -0.060 0.000 0.659 77 G HN 0.390 nan 8.290 nan 0.000 0.522 78 L N -0.162 121.051 121.223 -0.017 0.000 2.417 78 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 78 L C 1.514 178.391 176.870 0.011 0.000 1.158 78 L CA -0.106 54.738 54.840 0.008 0.000 0.819 78 L CB 0.819 42.902 42.059 0.040 0.000 1.112 78 L HN 0.071 nan 8.230 nan 0.000 0.458 79 K N 1.629 122.049 120.400 0.033 0.000 2.358 79 K HA 0.414 4.734 4.320 -0.000 0.000 0.200 79 K C -0.149 176.512 176.600 0.101 0.000 1.030 79 K CA -0.066 56.246 56.287 0.042 0.000 1.097 79 K CB 1.009 33.524 32.500 0.025 0.000 0.862 79 K HN 0.682 nan 8.250 nan 0.000 0.534 80 A N 1.022 123.930 122.820 0.146 0.000 2.609 80 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 80 A C -1.551 176.169 177.584 0.226 0.000 1.096 80 A CA -0.724 51.444 52.037 0.219 0.000 0.684 80 A CB 1.217 20.449 19.000 0.386 0.000 1.282 80 A HN 0.096 nan 8.150 nan 0.000 0.412 81 I N 0.607 121.320 120.570 0.239 0.000 2.545 81 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 81 I C -1.311 174.984 176.117 0.298 0.000 1.040 81 I CA -0.582 60.854 61.300 0.227 0.000 1.068 81 I CB 2.093 40.185 38.000 0.153 0.000 1.251 81 I HN 0.711 nan 8.210 nan 0.000 0.424 82 Y N 6.701 127.111 120.300 0.182 0.000 2.341 82 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 82 Y C -1.198 174.778 175.900 0.127 0.000 1.014 82 Y CA -0.879 57.318 58.100 0.162 0.000 1.111 82 Y CB 1.417 39.981 38.460 0.174 0.000 1.194 82 Y HN 0.442 nan 8.280 nan 0.000 0.462 83 L N 6.670 127.519 121.223 -0.623 0.000 2.276 83 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 83 L C -0.480 175.956 176.870 -0.724 0.000 1.024 83 L CA -0.352 54.219 54.840 -0.448 0.000 0.826 83 L CB 0.740 42.665 42.059 -0.223 0.000 1.211 83 L HN 0.713 nan 8.230 nan 0.000 0.422 84 S N 2.809 118.287 115.700 -0.371 0.000 2.489 84 S HA 0.354 4.824 4.470 -0.000 0.000 0.277 84 S C 1.221 175.918 174.600 0.161 0.000 1.230 84 S CA 0.018 58.214 58.200 -0.007 0.000 1.053 84 S CB 1.580 64.981 63.200 0.334 0.000 0.955 84 S HN 0.846 nan 8.310 nan 0.000 0.488 85 G N 3.770 112.729 108.800 0.266 0.000 2.408 85 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 85 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 85 G C 1.047 176.169 174.900 0.370 0.000 1.150 85 G CA 0.285 45.587 45.100 0.336 0.000 0.776 85 G HN 0.872 nan 8.290 nan 0.000 0.542 86 W N 1.370 122.796 121.300 0.210 0.000 2.302 86 W HA -0.212 4.448 4.660 -0.000 0.000 0.320 86 W C 2.972 179.536 176.519 0.075 0.000 1.241 86 W CA 2.019 59.447 57.345 0.138 0.000 1.264 86 W CB 0.032 29.560 29.460 0.113 0.000 1.154 86 W HN 0.258 nan 8.180 nan 0.000 0.483 87 Q N -0.680 119.453 119.800 0.555 0.000 2.119 87 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 87 Q C 2.061 178.156 176.000 0.158 0.000 0.972 87 Q CA 1.849 57.900 55.803 0.412 0.000 0.847 87 Q CB -0.643 28.305 28.738 0.351 0.000 0.903 87 Q HN 0.251 nan 8.270 nan 0.000 0.433 88 V N 1.261 121.203 119.914 0.048 0.000 2.287 88 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 88 V C 2.368 178.297 176.094 -0.275 0.000 1.053 88 V CA 1.943 64.135 62.300 -0.180 0.000 1.027 88 V CB -1.061 30.540 31.823 -0.371 0.000 0.646 88 V HN 0.408 nan 8.190 nan 0.000 0.447 89 A N -0.065 122.641 122.820 -0.189 0.000 1.917 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 89 A C 2.402 179.954 177.584 -0.053 0.000 1.182 89 A CA 2.458 54.496 52.037 0.002 0.000 0.633 89 A CB -0.827 18.216 19.000 0.071 0.000 0.819 89 A HN 0.609 nan 8.150 nan 0.000 0.448 90 A N -1.902 120.835 122.820 -0.138 0.000 1.897 90 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 90 A C 1.625 179.227 177.584 0.030 0.000 1.181 90 A CA 2.137 54.116 52.037 -0.096 0.000 0.620 90 A CB -0.131 18.859 19.000 -0.017 0.000 0.821 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 D N -4.011 116.415 120.400 0.044 0.000 2.557 91 D HA 0.334 4.974 4.640 -0.000 0.000 0.317 91 D C -0.236 176.072 176.300 0.015 0.000 1.403 91 D CA 0.698 54.732 54.000 0.055 0.000 0.886 91 D CB 0.506 41.391 40.800 0.142 0.000 1.363 91 D HN 0.319 nan 8.370 nan 0.000 0.458 92 A N 1.063 123.866 122.820 -0.029 0.000 3.426 92 A HA 0.437 4.757 4.320 -0.000 0.000 0.222 92 A C -0.569 176.947 177.584 -0.114 0.000 1.090 92 A CA -0.677 51.331 52.037 -0.047 0.000 1.026 92 A CB -0.630 18.361 19.000 -0.014 0.000 1.342 92 A HN 0.197 nan 8.150 nan 0.000 0.695 93 N N -1.655 116.971 118.700 -0.123 0.000 2.577 93 N HA 0.533 5.273 4.740 -0.000 0.000 0.285 93 N C 0.505 175.983 175.510 -0.053 0.000 1.309 93 N CA 0.012 52.969 53.050 -0.156 0.000 0.798 93 N CB 0.685 39.027 38.487 -0.242 0.000 1.463 93 N HN -0.021 nan 8.380 nan 0.000 0.518 94 T N -4.399 110.145 114.554 -0.016 0.000 3.129 94 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 94 T C 1.130 175.856 174.700 0.042 0.000 1.117 94 T CA 0.251 62.354 62.100 0.006 0.000 1.034 94 T CB -0.401 68.465 68.868 -0.002 0.000 0.968 94 T HN 0.653 nan 8.240 nan 0.000 0.526 95 A N 0.938 123.811 122.820 0.088 0.000 2.308 95 A HA 0.559 4.879 4.320 -0.000 0.000 0.217 95 A C 1.329 178.918 177.584 0.007 0.000 1.216 95 A CA 0.075 52.168 52.037 0.093 0.000 0.864 95 A CB -0.378 18.765 19.000 0.238 0.000 0.902 95 A HN 0.405 nan 8.150 nan 0.000 0.499 96 S N -1.517 114.169 115.700 -0.022 0.000 3.614 96 S HA -0.116 4.354 4.470 -0.000 0.000 0.360 96 S C 0.253 174.786 174.600 -0.112 0.000 1.023 96 S CA 0.640 58.807 58.200 -0.056 0.000 1.114 96 S CB -1.945 61.233 63.200 -0.037 0.000 0.907 96 S HN 1.732 nan 8.310 nan 0.000 0.470 97 A N 0.257 122.958 122.820 -0.199 0.000 2.479 97 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 97 A C -0.344 176.999 177.584 -0.402 0.000 1.121 97 A CA -0.737 51.074 52.037 -0.377 0.000 0.743 97 A CB 1.274 19.856 19.000 -0.695 0.000 1.323 97 A HN 0.515 nan 8.150 nan 0.000 0.415 98 M N 1.628 121.012 119.600 -0.361 0.000 2.113 98 M HA 0.625 5.105 4.480 -0.000 0.000 0.352 98 M C -2.034 174.094 176.300 -0.288 0.000 1.170 98 M CA -0.015 55.144 55.300 -0.236 0.000 1.053 98 M CB 0.287 32.824 32.600 -0.105 0.000 1.601 98 M HN 0.624 nan 8.290 nan 0.000 0.459 99 Y N 5.524 125.779 120.300 -0.074 0.000 2.499 99 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 99 Y C -2.222 173.547 175.900 -0.219 0.000 0.987 99 Y CA -2.404 55.644 58.100 -0.087 0.000 1.044 99 Y CB 1.124 39.578 38.460 -0.011 0.000 1.245 99 Y HN 0.566 nan 8.280 nan 0.000 0.461 100 P HA 0.004 nan 4.420 nan 0.000 0.274 100 P C -0.527 176.626 177.300 -0.245 0.000 1.260 100 P CA -0.181 62.787 63.100 -0.220 0.000 0.793 100 P CB 0.983 32.626 31.700 -0.095 0.000 1.048 101 D N 0.145 120.330 120.400 -0.357 0.000 2.558 101 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 101 D C -0.006 176.224 176.300 -0.117 0.000 1.143 101 D CA 0.277 54.124 54.000 -0.255 0.000 1.010 101 D CB -0.574 40.072 40.800 -0.255 0.000 1.068 101 D HN 0.202 nan 8.370 nan 0.000 0.511 102 Q N 0.649 120.365 119.800 -0.141 0.000 2.074 102 Q HA 0.166 4.506 4.340 -0.000 0.000 0.265 102 Q C -0.211 175.642 176.000 -0.245 0.000 0.855 102 Q CA -0.384 55.321 55.803 -0.164 0.000 1.083 102 Q CB 0.619 29.275 28.738 -0.135 0.000 1.260 102 Q HN 0.153 nan 8.270 nan 0.000 0.427 103 S N 0.760 116.268 115.700 -0.319 0.000 3.559 103 S HA -0.181 4.289 4.470 -0.000 0.000 0.369 103 S C 0.709 175.057 174.600 -0.419 0.000 0.987 103 S CA 0.464 58.359 58.200 -0.508 0.000 1.187 103 S CB -1.173 61.660 63.200 -0.611 0.000 0.914 103 S HN 0.521 nan 8.310 nan 0.000 0.480 104 L N -0.739 120.214 121.223 -0.451 0.000 2.477 104 L HA 0.175 4.515 4.340 -0.000 0.000 0.220 104 L C 1.138 177.709 176.870 -0.497 0.000 1.106 104 L CA 0.236 54.741 54.840 -0.558 0.000 0.851 104 L CB -0.054 41.432 42.059 -0.955 0.000 0.994 104 L HN 0.683 nan 8.230 nan 0.000 0.462 105 Y N -0.877 119.304 120.300 -0.198 0.000 2.326 105 Y HA 0.569 5.119 4.550 -0.000 0.000 0.324 105 Y C -2.442 173.492 175.900 0.057 0.000 1.291 105 Y CA -3.858 54.261 58.100 0.031 0.000 1.348 105 Y CB -1.303 37.263 38.460 0.176 0.000 1.294 105 Y HN -0.209 nan 8.280 nan 0.000 0.525 106 P HA 0.179 nan 4.420 nan 0.000 0.271 106 P C 0.003 177.245 177.300 -0.095 0.000 1.216 106 P CA 0.190 63.320 63.100 0.049 0.000 0.776 106 P CB 1.223 32.953 31.700 0.050 0.000 0.881 107 A N 3.346 125.937 122.820 -0.381 0.000 2.125 107 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 107 A C 1.616 178.828 177.584 -0.621 0.000 1.156 107 A CA 1.553 53.017 52.037 -0.956 0.000 0.671 107 A CB -1.082 17.487 19.000 -0.719 0.000 0.794 107 A HN 0.695 nan 8.150 nan 0.000 0.459 108 N N 0.174 118.686 118.700 -0.313 0.000 2.467 108 N HA 0.154 4.894 4.740 -0.000 0.000 0.184 108 N C 1.340 176.731 175.510 -0.197 0.000 1.106 108 N CA 1.089 53.992 53.050 -0.245 0.000 0.892 108 N CB -0.500 37.893 38.487 -0.156 0.000 0.969 108 N HN 0.283 nan 8.380 nan 0.000 0.454 109 A N 0.783 123.536 122.820 -0.113 0.000 1.902 109 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 109 A C 2.327 179.839 177.584 -0.120 0.000 1.181 109 A CA 1.607 53.586 52.037 -0.096 0.000 0.623 109 A CB -1.364 17.555 19.000 -0.135 0.000 0.818 109 A HN 0.411 nan 8.150 nan 0.000 0.443 110 G N -0.063 108.684 108.800 -0.087 0.000 2.404 110 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 110 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 110 G C -0.323 174.506 174.900 -0.119 0.000 1.174 110 G CA 1.193 46.291 45.100 -0.003 0.000 0.780 110 G HN 0.488 nan 8.290 nan 0.000 0.537 111 P HA -0.031 nan 4.420 nan 0.000 0.217 111 P C 1.780 178.992 177.300 -0.148 0.000 1.150 111 P CA 0.924 63.736 63.100 -0.479 0.000 0.832 111 P CB 0.094 31.434 31.700 -0.600 0.000 0.787 112 E N -0.635 119.483 120.200 -0.137 0.000 2.110 112 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 112 E C 1.911 178.495 176.600 -0.027 0.000 0.988 112 E CA 0.906 57.264 56.400 -0.070 0.000 0.804 112 E CB -0.947 28.711 29.700 -0.071 0.000 0.745 112 E HN 0.197 nan 8.360 nan 0.000 0.458 113 L N 0.875 122.087 121.223 -0.017 0.000 2.093 113 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 113 L C 2.207 179.107 176.870 0.050 0.000 1.085 113 L CA 1.843 56.691 54.840 0.013 0.000 0.755 113 L CB -0.735 41.330 42.059 0.009 0.000 0.904 113 L HN 0.022 nan 8.230 nan 0.000 0.435 114 A N -0.125 122.753 122.820 0.097 0.000 1.892 114 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 114 A C 2.475 180.113 177.584 0.090 0.000 1.188 114 A CA 2.360 54.473 52.037 0.126 0.000 0.631 114 A CB -0.772 18.378 19.000 0.251 0.000 0.822 114 A HN 0.546 nan 8.150 nan 0.000 0.447 115 K N -0.566 119.872 120.400 0.064 0.000 2.057 115 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 115 K C 2.285 178.915 176.600 0.049 0.000 1.049 115 K CA 1.468 57.787 56.287 0.053 0.000 0.931 115 K CB -0.204 32.313 32.500 0.028 0.000 0.714 115 K HN 0.469 nan 8.250 nan 0.000 0.440 116 R N 0.447 120.968 120.500 0.035 0.000 2.083 116 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 116 R C 2.421 178.744 176.300 0.038 0.000 1.137 116 R CA 2.008 58.125 56.100 0.029 0.000 0.951 116 R CB -0.490 29.821 30.300 0.018 0.000 0.851 116 R HN 0.269 nan 8.270 nan 0.000 0.434 117 I N 1.086 121.686 120.570 0.051 0.000 2.127 117 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 117 I C 2.003 178.162 176.117 0.071 0.000 1.075 117 I CA 1.214 62.550 61.300 0.059 0.000 1.334 117 I CB -0.421 37.621 38.000 0.070 0.000 1.040 117 I HN 0.195 nan 8.210 nan 0.000 0.405 118 N N 0.766 119.526 118.700 0.100 0.000 2.188 118 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 118 N C 1.880 177.472 175.510 0.138 0.000 1.018 118 N CA 1.000 54.143 53.050 0.156 0.000 0.858 118 N CB -0.158 38.439 38.487 0.184 0.000 0.989 118 N HN 0.352 nan 8.380 nan 0.000 0.426 119 R N -0.066 120.485 120.500 0.086 0.000 2.092 119 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 119 R C 1.815 178.115 176.300 -0.001 0.000 1.119 119 R CA 1.066 57.200 56.100 0.057 0.000 0.970 119 R CB -0.900 29.426 30.300 0.043 0.000 0.864 119 R HN 0.201 nan 8.270 nan 0.000 0.440 120 T N 2.332 116.876 114.554 -0.016 0.000 2.746 120 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 120 T C 2.081 176.684 174.700 -0.162 0.000 1.039 120 T CA 0.990 63.047 62.100 -0.072 0.000 1.142 120 T CB -0.169 68.671 68.868 -0.046 0.000 0.866 120 T HN 0.119 nan 8.240 nan 0.000 0.444 121 L N 0.713 121.856 121.223 -0.134 0.000 2.046 121 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 121 L C 2.924 179.516 176.870 -0.463 0.000 1.077 121 L CA 1.397 56.077 54.840 -0.267 0.000 0.747 121 L CB -0.593 41.353 42.059 -0.188 0.000 0.896 121 L HN 0.297 nan 8.230 nan 0.000 0.432 122 Q N 0.082 119.760 119.800 -0.203 0.000 2.112 122 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 122 Q C 2.331 178.208 176.000 -0.205 0.000 0.987 122 Q CA 1.867 57.653 55.803 -0.029 0.000 0.858 122 Q CB 0.031 28.865 28.738 0.160 0.000 0.905 122 Q HN 0.179 nan 8.270 nan 0.000 0.420 123 R N -0.002 120.348 120.500 -0.250 0.000 2.075 123 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 123 R C 1.977 177.980 176.300 -0.495 0.000 1.126 123 R CA 1.499 57.391 56.100 -0.346 0.000 0.963 123 R CB -0.705 29.463 30.300 -0.220 0.000 0.858 123 R HN 0.357 nan 8.270 nan 0.000 0.435 124 A N 0.258 122.688 122.820 -0.650 0.000 1.892 124 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 124 A C 1.982 178.896 177.584 -1.117 0.000 1.188 124 A CA 2.234 53.611 52.037 -1.101 0.000 0.631 124 A CB -0.957 16.909 19.000 -1.891 0.000 0.822 124 A HN 0.578 nan 8.150 nan 0.000 0.447 125 D N -1.431 118.424 120.400 -0.908 0.000 2.149 125 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 125 D C 2.113 178.288 176.300 -0.208 0.000 0.972 125 D CA 1.358 55.117 54.000 -0.401 0.000 0.835 125 D CB -0.139 40.602 40.800 -0.099 0.000 0.966 125 D HN 0.596 nan 8.370 nan 0.000 0.476 126 Q N -0.164 119.452 119.800 -0.307 0.000 2.084 126 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 126 Q C 2.347 178.146 176.000 -0.336 0.000 0.978 126 Q CA 1.178 56.759 55.803 -0.371 0.000 0.844 126 Q CB -0.042 28.234 28.738 -0.770 0.000 0.898 126 Q HN 0.454 nan 8.270 nan 0.000 0.426 127 I N 0.721 121.063 120.570 -0.379 0.000 2.127 127 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 127 I C 2.095 178.177 176.117 -0.058 0.000 1.075 127 I CA 1.409 62.601 61.300 -0.181 0.000 1.334 127 I CB -0.237 37.643 38.000 -0.200 0.000 1.040 127 I HN 0.237 nan 8.210 nan 0.000 0.405 128 E N 0.035 120.195 120.200 -0.066 0.000 2.152 128 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 128 E C 2.145 178.782 176.600 0.061 0.000 0.983 128 E CA 1.542 57.968 56.400 0.043 0.000 0.818 128 E CB -0.084 29.711 29.700 0.159 0.000 0.758 128 E HN 0.481 nan 8.360 nan 0.000 0.467 129 T N 1.185 115.768 114.554 0.048 0.000 2.708 129 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 129 T C 2.045 176.785 174.700 0.065 0.000 1.037 129 T CA 1.332 63.471 62.100 0.065 0.000 1.146 129 T CB -0.203 68.704 68.868 0.065 0.000 0.865 129 T HN 0.230 nan 8.240 nan 0.000 0.435 130 A N 1.438 124.308 122.820 0.082 0.000 1.969 130 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 130 A C 2.102 179.721 177.584 0.059 0.000 1.169 130 A CA 1.350 53.443 52.037 0.093 0.000 0.635 130 A CB -0.452 18.655 19.000 0.179 0.000 0.810 130 A HN 0.579 nan 8.150 nan 0.000 0.445 131 E N -1.590 118.643 120.200 0.054 0.000 2.358 131 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 131 E C 1.240 177.863 176.600 0.038 0.000 1.010 131 E CA 0.339 56.764 56.400 0.042 0.000 0.856 131 E CB -0.137 29.586 29.700 0.040 0.000 0.795 131 E HN 0.742 nan 8.360 nan 0.000 0.504 132 G N 1.617 110.442 108.800 0.043 0.000 2.143 132 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 132 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 132 G C 0.657 175.579 174.900 0.037 0.000 0.981 132 G CA 0.578 45.700 45.100 0.038 0.000 0.665 132 G HN 0.254 nan 8.290 nan 0.000 0.528 133 K N 0.202 120.627 120.400 0.042 0.000 2.455 133 K HA 0.500 4.820 4.320 -0.000 0.000 0.206 133 K C 1.185 177.811 176.600 0.044 0.000 1.027 133 K CA 0.226 56.536 56.287 0.039 0.000 1.113 133 K CB 0.901 33.423 32.500 0.036 0.000 0.850 133 K HN 1.464 nan 8.250 nan 0.000 0.503 134 G N 1.394 110.226 108.800 0.053 0.000 2.795 134 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.664 134 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.664 134 G C -0.619 174.329 174.900 0.080 0.000 1.381 134 G CA -1.017 44.118 45.100 0.058 0.000 0.853 134 G HN 0.085 nan 8.290 nan 0.000 0.545 135 L N 0.318 121.590 121.223 0.082 0.000 2.395 135 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 135 L C 1.901 178.791 176.870 0.033 0.000 1.133 135 L CA 0.036 54.939 54.840 0.106 0.000 0.812 135 L CB 1.542 43.641 42.059 0.066 0.000 1.125 135 L HN 0.968 nan 8.230 nan 0.000 0.452 136 S N 0.372 116.095 115.700 0.039 0.000 2.631 136 S HA 0.206 4.676 4.470 -0.000 0.000 0.217 136 S C 0.137 174.639 174.600 -0.163 0.000 0.958 136 S CA -0.323 57.864 58.200 -0.021 0.000 0.920 136 S CB -0.409 62.824 63.200 0.055 0.000 0.776 136 S HN 0.468 nan 8.310 nan 0.000 0.517 137 V N -2.789 116.941 119.914 -0.307 0.000 3.159 137 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 137 V C 0.014 175.931 176.094 -0.295 0.000 1.190 137 V CA -0.943 61.113 62.300 -0.407 0.000 1.037 137 V CB 1.215 32.549 31.823 -0.816 0.000 1.060 137 V HN -0.042 nan 8.190 nan 0.000 0.437 138 D N 0.669 120.938 120.400 -0.218 0.000 2.149 138 D HA 0.043 4.683 4.640 -0.000 0.000 0.198 138 D C 0.873 177.104 176.300 -0.114 0.000 0.990 138 D CA 2.444 56.368 54.000 -0.127 0.000 0.839 138 D CB 0.196 40.946 40.800 -0.084 0.000 0.948 138 D HN 0.869 nan 8.370 nan 0.000 0.460 139 T N -2.281 112.159 114.554 -0.190 0.000 3.087 139 T HA 0.178 4.528 4.350 -0.000 0.000 0.351 139 T C -0.859 173.682 174.700 -0.265 0.000 1.520 139 T CA -0.705 61.335 62.100 -0.100 0.000 1.111 139 T CB 0.025 68.943 68.868 0.084 0.000 1.353 139 T HN -0.019 nan 8.240 nan 0.000 0.481 140 W N 2.297 123.522 121.300 -0.126 0.000 2.519 140 W HA 0.248 4.908 4.660 -0.000 0.000 0.266 140 W C 0.563 176.845 176.519 -0.395 0.000 1.253 140 W CA -0.293 56.855 57.345 -0.329 0.000 1.274 140 W CB 0.053 29.181 29.460 -0.552 0.000 1.114 140 W HN 0.554 nan 8.180 nan 0.000 0.596 141 F N 1.234 121.306 119.950 0.202 0.000 2.669 141 F HA 0.377 4.904 4.527 -0.000 0.000 0.353 141 F C 1.017 176.875 175.800 0.096 0.000 1.192 141 F CA -1.097 56.989 58.000 0.142 0.000 1.317 141 F CB -1.165 37.905 39.000 0.117 0.000 1.652 141 F HN -0.278 nan 8.300 nan 0.000 0.608 142 A N 2.806 125.723 122.820 0.163 0.000 2.546 142 A HA 0.278 4.598 4.320 -0.000 0.000 0.243 142 A C -2.017 175.659 177.584 0.154 0.000 1.063 142 A CA -1.191 50.925 52.037 0.131 0.000 0.757 142 A CB -0.464 18.594 19.000 0.097 0.000 0.991 142 A HN 0.205 nan 8.150 nan 0.000 0.503 143 P HA 0.164 nan 4.420 nan 0.000 0.268 143 P C -0.613 176.744 177.300 0.095 0.000 1.204 143 P CA 0.438 63.604 63.100 0.110 0.000 0.768 143 P CB 0.395 32.146 31.700 0.085 0.000 0.842 144 I N 2.645 123.253 120.570 0.064 0.000 2.331 144 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 144 I C 0.182 176.265 176.117 -0.057 0.000 0.998 144 I CA -0.914 60.404 61.300 0.030 0.000 1.267 144 I CB 1.456 39.468 38.000 0.021 0.000 1.386 144 I HN -0.010 nan 8.210 nan 0.000 0.476 145 V N 6.300 126.176 119.914 -0.064 0.000 2.350 145 V HA 0.623 4.743 4.120 -0.000 0.000 0.276 145 V C 0.326 176.315 176.094 -0.176 0.000 1.028 145 V CA -0.370 61.838 62.300 -0.153 0.000 0.860 145 V CB 1.218 32.863 31.823 -0.298 0.000 0.990 145 V HN 0.842 nan 8.190 nan 0.000 0.453 146 A N 3.461 126.066 122.820 -0.358 0.000 2.350 146 A HA 0.660 4.980 4.320 -0.000 0.000 0.324 146 A C -0.596 176.565 177.584 -0.705 0.000 1.118 146 A CA -0.606 51.064 52.037 -0.612 0.000 0.783 146 A CB 1.240 19.575 19.000 -1.108 0.000 1.236 146 A HN 0.702 nan 8.150 nan 0.000 0.457 147 D N 2.099 122.130 120.400 -0.615 0.000 2.325 147 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 147 D C 0.690 176.793 176.300 -0.329 0.000 1.196 147 D CA 0.517 54.057 54.000 -0.767 0.000 0.866 147 D CB 1.317 42.012 40.800 -0.175 0.000 1.101 147 D HN 0.484 nan 8.370 nan 0.000 0.476 148 A N 4.166 126.690 122.820 -0.493 0.000 2.423 148 A HA 0.177 4.497 4.320 -0.000 0.000 0.246 148 A C 1.014 178.531 177.584 -0.113 0.000 1.278 148 A CA 0.094 52.013 52.037 -0.196 0.000 0.903 148 A CB -0.229 18.296 19.000 -0.791 0.000 0.997 148 A HN 0.783 nan 8.150 nan 0.000 0.510 149 E N -1.523 118.608 120.200 -0.116 0.000 3.304 149 E HA -0.353 3.997 4.350 -0.000 0.000 0.365 149 E C 1.015 177.555 176.600 -0.100 0.000 1.512 149 E CA 1.073 57.411 56.400 -0.103 0.000 1.642 149 E CB -1.372 28.159 29.700 -0.282 0.000 1.738 149 E HN 0.841 nan 8.360 nan 0.000 0.483 150 A N 0.891 123.586 122.820 -0.208 0.000 2.415 150 A HA 0.494 4.814 4.320 -0.000 0.000 0.248 150 A C 1.381 178.987 177.584 0.037 0.000 1.299 150 A CA 1.365 53.349 52.037 -0.089 0.000 0.899 150 A CB 0.004 18.903 19.000 -0.168 0.000 0.997 150 A HN 1.178 nan 8.150 nan 0.000 0.506 151 G N -1.893 106.979 108.800 0.121 0.000 2.179 151 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 151 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 151 G C 0.474 175.574 174.900 0.332 0.000 0.977 151 G CA 0.067 45.390 45.100 0.371 0.000 0.641 151 G HN 1.015 nan 8.290 nan 0.000 0.533 152 F N -1.717 118.255 119.950 0.036 0.000 2.988 152 F HA -0.044 4.483 4.527 -0.000 0.000 0.287 152 F C 1.788 177.586 175.800 -0.002 0.000 0.781 152 F CA 2.333 60.321 58.000 -0.020 0.000 1.221 152 F CB -1.356 37.620 39.000 -0.039 0.000 1.392 152 F HN 1.714 nan 8.300 nan 0.000 0.425 153 G N -1.320 107.534 108.800 0.091 0.000 2.374 153 G HA2 0.442 4.402 3.960 -0.000 0.000 0.067 153 G HA3 0.442 4.402 3.960 -0.000 0.000 0.067 153 G C 0.244 175.177 174.900 0.056 0.000 1.023 153 G CA 0.029 45.167 45.100 0.063 0.000 1.131 153 G HN 0.779 nan 8.290 nan 0.000 0.436 154 G N -0.012 108.822 108.800 0.056 0.000 2.568 154 G HA2 0.592 4.552 3.960 -0.000 0.000 0.293 154 G HA3 0.592 4.552 3.960 -0.000 0.000 0.293 154 G C -1.294 173.631 174.900 0.041 0.000 1.347 154 G CA -0.136 44.986 45.100 0.037 0.000 1.039 154 G HN 0.377 nan 8.290 nan 0.000 0.523 155 P HA -0.051 nan 4.420 nan 0.000 0.216 155 P C 2.066 179.382 177.300 0.026 0.000 1.150 155 P CA 0.859 63.950 63.100 -0.014 0.000 0.837 155 P CB 0.097 31.760 31.700 -0.061 0.000 0.786 156 L N -0.623 120.611 121.223 0.018 0.000 2.141 156 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 156 L C 1.913 178.883 176.870 0.166 0.000 1.094 156 L CA 1.377 56.254 54.840 0.063 0.000 0.763 156 L CB -0.924 41.140 42.059 0.008 0.000 0.908 156 L HN 0.034 nan 8.230 nan 0.000 0.437 157 D N 0.465 120.946 120.400 0.136 0.000 2.144 157 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 157 D C 2.239 178.675 176.300 0.226 0.000 0.978 157 D CA 1.397 55.496 54.000 0.166 0.000 0.833 157 D CB 0.172 41.073 40.800 0.168 0.000 0.961 157 D HN 0.324 nan 8.370 nan 0.000 0.470 158 A N 1.147 124.106 122.820 0.232 0.000 1.877 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 158 A C 2.069 179.807 177.584 0.256 0.000 1.186 158 A CA 0.997 53.212 52.037 0.296 0.000 0.620 158 A CB -1.069 17.953 19.000 0.035 0.000 0.822 158 A HN 0.220 nan 8.150 nan 0.000 0.443 159 F N 1.004 120.964 119.950 0.017 0.000 2.065 159 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 159 F C 2.344 178.161 175.800 0.028 0.000 1.112 159 F CA 2.365 60.361 58.000 -0.006 0.000 1.212 159 F CB -0.110 38.865 39.000 -0.042 0.000 0.975 159 F HN 0.228 nan 8.300 nan 0.000 0.476 160 E N 0.467 120.737 120.200 0.118 0.000 2.051 160 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 160 E C 2.456 179.017 176.600 -0.064 0.000 0.991 160 E CA 1.624 58.008 56.400 -0.026 0.000 0.799 160 E CB -0.860 28.873 29.700 0.055 0.000 0.748 160 E HN 0.607 nan 8.360 nan 0.000 0.449 161 I N 0.282 120.869 120.570 0.029 0.000 2.394 161 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 161 I C 2.346 178.500 176.117 0.062 0.000 1.136 161 I CA 0.701 61.992 61.300 -0.015 0.000 1.425 161 I CB 0.068 38.103 38.000 0.058 0.000 1.079 161 I HN 0.071 nan 8.210 nan 0.000 0.425 162 M N 1.050 120.751 119.600 0.169 0.000 2.086 162 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 162 M C 2.068 178.354 176.300 -0.023 0.000 1.067 162 M CA 1.945 57.352 55.300 0.178 0.000 1.116 162 M CB -0.371 32.327 32.600 0.163 0.000 1.348 162 M HN -0.020 nan 8.290 nan 0.000 0.407 163 K N -0.361 119.920 120.400 -0.197 0.000 2.026 163 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 163 K C 2.032 178.503 176.600 -0.216 0.000 1.048 163 K CA 1.478 57.596 56.287 -0.282 0.000 0.929 163 K CB -0.534 31.736 32.500 -0.383 0.000 0.713 163 K HN 0.468 nan 8.250 nan 0.000 0.439 164 A N 0.842 123.552 122.820 -0.183 0.000 1.883 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 164 A C 1.948 179.437 177.584 -0.158 0.000 1.186 164 A CA 1.452 53.373 52.037 -0.194 0.000 0.624 164 A CB -0.810 18.034 19.000 -0.260 0.000 0.822 164 A HN 0.269 nan 8.150 nan 0.000 0.444 165 Y N -0.177 120.063 120.300 -0.101 0.000 2.274 165 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 165 Y C 2.180 178.026 175.900 -0.090 0.000 1.145 165 Y CA 0.898 58.949 58.100 -0.082 0.000 1.203 165 Y CB -0.403 38.013 38.460 -0.073 0.000 0.984 165 Y HN 0.255 nan 8.280 nan 0.000 0.533 166 I N -0.337 120.239 120.570 0.010 0.000 2.163 166 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 166 I C 2.187 178.219 176.117 -0.142 0.000 1.081 166 I CA 1.472 62.712 61.300 -0.101 0.000 1.353 166 I CB -0.395 37.468 38.000 -0.229 0.000 1.054 166 I HN 0.185 nan 8.210 nan 0.000 0.407 167 E N 0.848 120.917 120.200 -0.219 0.000 2.171 167 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 167 E C 2.173 178.792 176.600 0.032 0.000 0.997 167 E CA 1.328 57.678 56.400 -0.084 0.000 0.810 167 E CB -0.187 29.469 29.700 -0.073 0.000 0.738 167 E HN 0.533 nan 8.360 nan 0.000 0.467 168 A N 0.112 122.945 122.820 0.022 0.000 2.167 168 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 168 A C 1.754 179.392 177.584 0.090 0.000 1.151 168 A CA 1.039 53.112 52.037 0.059 0.000 0.735 168 A CB -0.168 18.871 19.000 0.065 0.000 0.802 168 A HN 0.355 nan 8.150 nan 0.000 0.467 169 G N -2.155 106.697 108.800 0.087 0.000 2.130 169 G HA2 0.164 4.124 3.960 -0.000 0.000 0.216 169 G HA3 0.164 4.124 3.960 -0.000 0.000 0.216 169 G C 0.326 175.276 174.900 0.084 0.000 0.999 169 G CA 0.203 45.357 45.100 0.089 0.000 0.686 169 G HN 1.495 nan 8.290 nan 0.000 0.515 170 A N -0.254 122.612 122.820 0.078 0.000 2.445 170 A HA 0.813 5.133 4.320 -0.000 0.000 0.242 170 A C 1.525 179.112 177.584 0.005 0.000 1.075 170 A CA 0.965 53.011 52.037 0.016 0.000 0.777 170 A CB 0.748 19.705 19.000 -0.071 0.000 1.013 170 A HN 1.741 nan 8.150 nan 0.000 0.493 171 A N 1.465 124.276 122.820 -0.015 0.000 2.063 171 A HA 0.541 4.860 4.320 -0.000 0.000 0.211 171 A C 1.054 178.628 177.584 -0.017 0.000 1.177 171 A CA 1.092 53.132 52.037 0.003 0.000 0.759 171 A CB -0.121 18.889 19.000 0.016 0.000 0.857 171 A HN 1.962 nan 8.150 nan 0.000 0.468 172 G N -1.599 107.158 108.800 -0.071 0.000 2.703 172 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 172 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 172 G C -1.770 173.049 174.900 -0.136 0.000 1.451 172 G CA -0.258 44.802 45.100 -0.067 0.000 0.869 172 G HN 0.450 nan 8.290 nan 0.000 0.516 173 V N 1.385 121.263 119.914 -0.060 0.000 2.808 173 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 173 V C -0.685 175.420 176.094 0.018 0.000 1.099 173 V CA -1.037 61.154 62.300 -0.182 0.000 0.920 173 V CB 1.874 33.605 31.823 -0.154 0.000 1.014 173 V HN 1.184 nan 8.190 nan 0.000 0.425 174 H N 1.928 120.936 119.070 -0.103 0.000 2.472 174 H HA 0.845 5.401 4.556 -0.000 0.000 0.338 174 H C -1.712 173.534 175.328 -0.137 0.000 1.133 174 H CA -1.113 54.985 56.048 0.083 0.000 1.216 174 H CB 1.441 31.399 29.762 0.328 0.000 1.497 174 H HN 0.384 nan 8.280 nan 0.000 0.500 175 F N 0.739 120.884 119.950 0.325 0.000 2.565 175 F HA 0.322 4.848 4.527 -0.000 0.000 0.313 175 F C -0.246 175.690 175.800 0.227 0.000 1.091 175 F CA -0.892 57.255 58.000 0.245 0.000 0.915 175 F CB 2.355 41.478 39.000 0.205 0.000 1.208 175 F HN 0.815 nan 8.300 nan 0.000 0.453 176 E N 0.473 120.792 120.200 0.197 0.000 2.336 176 E HA 0.322 4.672 4.350 -0.000 0.000 0.267 176 E C -1.289 174.953 176.600 -0.597 0.000 0.906 176 E CA -0.856 55.411 56.400 -0.222 0.000 0.781 176 E CB 2.066 31.631 29.700 -0.225 0.000 1.261 176 E HN 0.581 nan 8.360 nan 0.000 0.436 177 D N 1.625 121.526 120.400 -0.832 0.000 2.676 177 D HA 0.034 4.674 4.640 -0.000 0.000 0.239 177 D C -0.285 175.828 176.300 -0.311 0.000 1.213 177 D CA -0.089 53.465 54.000 -0.744 0.000 0.835 177 D CB -0.029 40.486 40.800 -0.475 0.000 1.009 177 D HN 0.311 nan 8.370 nan 0.000 0.479 178 Q N -0.196 119.449 119.800 -0.258 0.000 2.205 178 Q HA 0.366 4.706 4.340 -0.000 0.000 0.249 178 Q C -0.514 175.398 176.000 -0.148 0.000 0.948 178 Q CA -1.354 54.334 55.803 -0.192 0.000 0.895 178 Q CB 2.093 30.715 28.738 -0.194 0.000 1.249 178 Q HN 0.208 nan 8.270 nan 0.000 0.458 179 L N 1.730 122.867 121.223 -0.144 0.000 2.456 179 L HA 0.117 4.457 4.340 -0.000 0.000 0.277 179 L C 0.822 177.620 176.870 -0.120 0.000 1.124 179 L CA 0.643 55.419 54.840 -0.107 0.000 0.880 179 L CB 0.254 42.245 42.059 -0.114 0.000 1.192 179 L HN 0.863 nan 8.230 nan 0.000 0.463 180 A N 3.354 126.109 122.820 -0.108 0.000 1.927 180 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 180 A C 2.178 179.667 177.584 -0.158 0.000 1.185 180 A CA 2.249 54.188 52.037 -0.163 0.000 0.639 180 A CB -0.995 17.925 19.000 -0.134 0.000 0.820 180 A HN 1.003 nan 8.150 nan 0.000 0.451 181 S N -1.365 114.282 115.700 -0.090 0.000 2.507 181 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 181 S C 0.825 175.384 174.600 -0.068 0.000 0.988 181 S CA 1.266 59.428 58.200 -0.065 0.000 0.944 181 S CB -0.008 63.186 63.200 -0.010 0.000 0.762 181 S HN 0.516 nan 8.310 nan 0.000 0.526 182 E N 0.530 120.673 120.200 -0.094 0.000 2.876 182 E HA 0.235 4.585 4.350 -0.000 0.000 0.208 182 E C -0.335 176.183 176.600 -0.138 0.000 0.981 182 E CA -0.231 56.109 56.400 -0.101 0.000 1.174 182 E CB 0.365 29.999 29.700 -0.110 0.000 1.047 182 E HN 0.378 nan 8.360 nan 0.000 0.477 183 K N 2.273 122.575 120.400 -0.163 0.000 2.489 183 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 183 K C -0.152 176.364 176.600 -0.140 0.000 1.000 183 K CA 0.533 56.715 56.287 -0.176 0.000 1.012 183 K CB 0.466 32.824 32.500 -0.238 0.000 0.903 183 K HN -0.228 nan 8.250 nan 0.000 0.485 184 K N 2.383 122.713 120.400 -0.117 0.000 2.443 184 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 184 K C -0.524 176.054 176.600 -0.036 0.000 0.972 184 K CA -0.691 55.554 56.287 -0.070 0.000 0.833 184 K CB 1.329 33.791 32.500 -0.064 0.000 1.317 184 K HN 0.810 nan 8.250 nan 0.000 0.441 185 C N 1.358 120.687 119.300 0.048 0.000 2.550 185 C HA 0.041 4.501 4.460 -0.000 0.000 0.406 185 C C 2.197 177.166 174.990 -0.034 0.000 1.366 185 C CA 0.978 60.069 59.018 0.122 0.000 1.712 185 C CB -0.842 27.080 27.740 0.304 0.000 2.613 185 C HN 0.948 nan 8.230 nan 0.000 0.608 186 G N 2.230 110.930 108.800 -0.166 0.000 2.479 186 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 186 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 186 G C 0.950 175.572 174.900 -0.463 0.000 1.115 186 G CA 1.064 45.929 45.100 -0.392 0.000 0.757 186 G HN 0.992 nan 8.290 nan 0.000 0.560 187 H N -1.043 118.021 119.070 -0.010 0.000 2.520 187 H HA 0.445 5.001 4.556 -0.000 0.000 0.284 187 H C 0.474 175.810 175.328 0.014 0.000 1.037 187 H CA -0.593 55.447 56.048 -0.014 0.000 1.168 187 H CB 0.437 30.153 29.762 -0.076 0.000 1.497 187 H HN 0.156 nan 8.280 nan 0.000 0.547 188 L N 0.119 121.384 121.223 0.070 0.000 2.358 188 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 188 L C 1.142 178.019 176.870 0.011 0.000 1.032 188 L CA -1.020 53.853 54.840 0.055 0.000 0.805 188 L CB 1.344 43.436 42.059 0.055 0.000 1.253 188 L HN 0.251 nan 8.230 nan 0.000 0.452 189 G N -0.952 107.855 108.800 0.011 0.000 2.588 189 G HA2 0.420 4.380 3.960 -0.000 0.000 0.281 189 G HA3 0.420 4.380 3.960 -0.000 0.000 0.281 189 G C 0.633 175.517 174.900 -0.026 0.000 1.236 189 G CA 0.124 45.219 45.100 -0.008 0.000 0.969 189 G HN 1.010 nan 8.290 nan 0.000 0.504 190 G N -1.163 107.615 108.800 -0.037 0.000 2.198 190 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 190 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 190 G C 0.320 175.160 174.900 -0.101 0.000 1.042 190 G CA 0.601 45.669 45.100 -0.054 0.000 0.791 190 G HN 0.700 nan 8.290 nan 0.000 0.502 191 K N -0.509 119.821 120.400 -0.117 0.000 2.144 191 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 191 K C 0.011 176.482 176.600 -0.216 0.000 1.005 191 K CA -0.581 55.611 56.287 -0.158 0.000 0.932 191 K CB 2.196 34.608 32.500 -0.147 0.000 1.021 191 K HN 0.060 nan 8.250 nan 0.000 0.462 192 V N 4.383 124.133 119.914 -0.274 0.000 2.444 192 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 192 V C -0.091 175.851 176.094 -0.253 0.000 1.022 192 V CA -0.909 61.171 62.300 -0.366 0.000 0.850 192 V CB 1.330 32.760 31.823 -0.654 0.000 0.992 192 V HN 0.613 nan 8.190 nan 0.000 0.426 193 L N 5.239 126.347 121.223 -0.192 0.000 2.421 193 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 193 L C 0.197 177.011 176.870 -0.093 0.000 1.122 193 L CA -0.455 54.304 54.840 -0.134 0.000 0.804 193 L CB 1.332 43.333 42.059 -0.097 0.000 1.150 193 L HN 0.637 nan 8.230 nan 0.000 0.457 194 I N -0.980 119.551 120.570 -0.064 0.000 2.783 194 I HA 0.530 4.700 4.170 -0.000 0.000 0.312 194 I C -2.432 173.701 176.117 0.025 0.000 0.988 194 I CA -2.655 58.639 61.300 -0.011 0.000 1.182 194 I CB 0.899 38.899 38.000 0.001 0.000 1.368 194 I HN 0.266 nan 8.210 nan 0.000 0.511 195 P HA 0.102 nan 4.420 nan 0.000 0.269 195 P C 0.465 177.835 177.300 0.116 0.000 1.209 195 P CA -0.011 63.123 63.100 0.057 0.000 0.776 195 P CB 0.638 32.360 31.700 0.037 0.000 0.876 196 T N 2.034 116.675 114.554 0.145 0.000 2.624 196 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 196 T C 1.764 176.603 174.700 0.233 0.000 1.041 196 T CA 2.343 64.594 62.100 0.253 0.000 1.159 196 T CB -0.803 68.160 68.868 0.160 0.000 0.863 196 T HN 0.493 nan 8.240 nan 0.000 0.434 197 A N 1.210 124.100 122.820 0.116 0.000 1.948 197 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 197 A C 2.603 180.194 177.584 0.012 0.000 1.177 197 A CA 2.069 54.135 52.037 0.047 0.000 0.636 197 A CB -1.025 17.989 19.000 0.024 0.000 0.815 197 A HN 0.558 nan 8.150 nan 0.000 0.449 198 A N -1.579 121.265 122.820 0.040 0.000 1.929 198 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 198 A C 2.034 179.626 177.584 0.014 0.000 1.176 198 A CA 1.879 53.926 52.037 0.017 0.000 0.628 198 A CB -0.722 18.298 19.000 0.033 0.000 0.816 198 A HN 0.685 nan 8.150 nan 0.000 0.444 199 H N 0.072 119.100 119.070 -0.069 0.000 2.395 199 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 199 H C 1.691 176.858 175.328 -0.269 0.000 1.070 199 H CA 1.608 57.546 56.048 -0.185 0.000 1.356 199 H CB -0.278 29.322 29.762 -0.271 0.000 1.401 199 H HN 0.425 nan 8.280 nan 0.000 0.524 200 I N 0.009 120.424 120.570 -0.259 0.000 2.194 200 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 200 I C 2.555 178.421 176.117 -0.419 0.000 1.093 200 I CA 1.406 62.462 61.300 -0.408 0.000 1.355 200 I CB -0.294 37.493 38.000 -0.356 0.000 1.046 200 I HN 0.232 nan 8.210 nan 0.000 0.413 201 R N 0.616 120.955 120.500 -0.269 0.000 2.096 201 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 201 R C 2.185 178.342 176.300 -0.238 0.000 1.139 201 R CA 1.753 57.727 56.100 -0.210 0.000 0.952 201 R CB -0.432 29.794 30.300 -0.124 0.000 0.854 201 R HN 0.433 nan 8.270 nan 0.000 0.436 202 N N 0.709 119.245 118.700 -0.274 0.000 2.084 202 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 202 N C 1.900 177.093 175.510 -0.529 0.000 1.030 202 N CA 1.232 54.081 53.050 -0.335 0.000 0.849 202 N CB -0.261 38.071 38.487 -0.259 0.000 1.012 202 N HN 0.200 nan 8.380 nan 0.000 0.423 203 L N 0.896 121.765 121.223 -0.589 0.000 2.046 203 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 203 L C 2.055 178.756 176.870 -0.282 0.000 1.077 203 L CA 0.862 55.413 54.840 -0.483 0.000 0.747 203 L CB -0.425 41.396 42.059 -0.398 0.000 0.896 203 L HN 0.167 nan 8.230 nan 0.000 0.432 204 N N 0.157 118.711 118.700 -0.244 0.000 2.188 204 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 204 N C 1.875 177.346 175.510 -0.066 0.000 1.018 204 N CA 1.398 54.389 53.050 -0.099 0.000 0.858 204 N CB 0.005 38.425 38.487 -0.110 0.000 0.989 204 N HN 0.313 nan 8.380 nan 0.000 0.426 205 A N 1.080 123.822 122.820 -0.130 0.000 1.908 205 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 205 A C 2.390 179.976 177.584 0.003 0.000 1.181 205 A CA 2.008 54.018 52.037 -0.045 0.000 0.627 205 A CB -0.824 18.140 19.000 -0.060 0.000 0.818 205 A HN 0.337 nan 8.150 nan 0.000 0.445 206 A N -0.439 122.261 122.820 -0.199 0.000 1.877 206 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 206 A C 2.207 179.769 177.584 -0.037 0.000 1.186 206 A CA 2.166 54.093 52.037 -0.184 0.000 0.620 206 A CB -0.437 18.282 19.000 -0.468 0.000 0.822 206 A HN 0.467 nan 8.150 nan 0.000 0.443 207 R N -0.681 119.805 120.500 -0.023 0.000 2.075 207 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 207 R C 1.908 178.236 176.300 0.047 0.000 1.126 207 R CA 1.462 57.581 56.100 0.031 0.000 0.963 207 R CB -0.790 29.540 30.300 0.049 0.000 0.858 207 R HN 0.422 nan 8.270 nan 0.000 0.435 208 L N 0.277 121.506 121.223 0.011 0.000 2.042 208 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 208 L C 2.064 178.966 176.870 0.054 0.000 1.076 208 L CA 2.193 56.931 54.840 -0.170 0.000 0.749 208 L CB -0.995 40.900 42.059 -0.273 0.000 0.893 208 L HN 0.274 nan 8.230 nan 0.000 0.432 209 A N -0.452 122.421 122.820 0.088 0.000 1.865 209 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 209 A C 2.466 179.974 177.584 -0.126 0.000 1.191 209 A CA 2.273 54.187 52.037 -0.205 0.000 0.623 209 A CB -1.313 17.484 19.000 -0.340 0.000 0.826 209 A HN 0.581 nan 8.150 nan 0.000 0.444 210 A N -0.259 122.533 122.820 -0.047 0.000 1.902 210 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 210 A C 1.779 179.373 177.584 0.016 0.000 1.181 210 A CA 1.930 53.958 52.037 -0.015 0.000 0.623 210 A CB -0.638 18.381 19.000 0.031 0.000 0.818 210 A HN 0.479 nan 8.150 nan 0.000 0.443 211 D N -0.294 120.124 120.400 0.030 0.000 2.104 211 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 211 D C 2.009 178.355 176.300 0.076 0.000 0.994 211 D CA 1.454 55.499 54.000 0.075 0.000 0.830 211 D CB -0.593 40.301 40.800 0.156 0.000 0.959 211 D HN 0.173 nan 8.370 nan 0.000 0.452 212 V N 0.981 120.927 119.914 0.054 0.000 2.407 212 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 212 V C 2.247 178.375 176.094 0.057 0.000 1.055 212 V CA 1.147 63.484 62.300 0.061 0.000 1.049 212 V CB -0.252 31.625 31.823 0.090 0.000 0.662 212 V HN 0.229 nan 8.190 nan 0.000 0.455 213 M N -0.736 118.872 119.600 0.012 0.000 2.394 213 M HA 0.159 4.639 4.480 -0.000 0.000 0.264 213 M C 1.743 178.143 176.300 0.167 0.000 1.073 213 M CA 1.283 56.608 55.300 0.043 0.000 1.111 213 M CB -1.128 31.363 32.600 -0.182 0.000 1.401 213 M HN 0.542 nan 8.290 nan 0.000 0.448 214 G N 2.014 110.881 108.800 0.112 0.000 2.149 214 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 214 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 214 G C 0.199 175.176 174.900 0.129 0.000 1.018 214 G CA 0.536 45.710 45.100 0.124 0.000 0.728 214 G HN 0.596 nan 8.290 nan 0.000 0.508 215 T N -2.294 112.325 114.554 0.108 0.000 2.887 215 T HA 0.763 5.112 4.350 -0.000 0.000 0.288 215 T C -2.112 172.644 174.700 0.094 0.000 1.021 215 T CA -1.490 60.668 62.100 0.096 0.000 1.000 215 T CB 3.282 72.196 68.868 0.076 0.000 1.034 215 T HN 0.015 nan 8.240 nan 0.000 0.467 216 P HA 0.167 nan 4.420 nan 0.000 0.236 216 P C -0.053 177.243 177.300 -0.006 0.000 1.709 216 P CA -0.325 62.792 63.100 0.030 0.000 0.942 216 P CB -0.859 30.755 31.700 -0.143 0.000 1.615 217 T N 1.444 116.022 114.554 0.041 0.000 2.923 217 T HA -0.010 4.340 4.350 -0.000 0.000 0.304 217 T C 0.656 175.393 174.700 0.061 0.000 1.044 217 T CA 0.474 62.600 62.100 0.043 0.000 1.141 217 T CB 0.165 69.061 68.868 0.046 0.000 1.023 217 T HN -0.027 nan 8.240 nan 0.000 0.533 218 L N 3.263 124.526 121.223 0.067 0.000 2.395 218 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 218 L C 0.317 177.265 176.870 0.130 0.000 1.133 218 L CA 0.166 55.070 54.840 0.107 0.000 0.812 218 L CB 0.641 42.777 42.059 0.127 0.000 1.125 218 L HN 0.577 nan 8.230 nan 0.000 0.452 219 I N 2.697 123.370 120.570 0.173 0.000 2.406 219 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 219 I C -0.894 175.376 176.117 0.256 0.000 0.999 219 I CA -0.706 60.730 61.300 0.228 0.000 1.124 219 I CB 1.871 39.986 38.000 0.191 0.000 1.289 219 I HN 0.136 nan 8.210 nan 0.000 0.441 220 V N 5.850 125.957 119.914 0.320 0.000 2.370 220 V HA 0.549 4.669 4.120 -0.000 0.000 0.283 220 V C 0.369 176.717 176.094 0.422 0.000 1.023 220 V CA -0.634 61.887 62.300 0.368 0.000 0.857 220 V CB 1.461 33.522 31.823 0.398 0.000 0.985 220 V HN 0.804 nan 8.190 nan 0.000 0.443 221 A N 5.702 128.747 122.820 0.375 0.000 2.276 221 A HA 0.698 5.018 4.320 -0.000 0.000 0.300 221 A C 0.123 177.922 177.584 0.359 0.000 1.235 221 A CA -0.455 51.795 52.037 0.355 0.000 0.867 221 A CB 0.298 19.474 19.000 0.293 0.000 1.137 221 A HN 0.885 nan 8.150 nan 0.000 0.527 222 R N 1.787 122.410 120.500 0.205 0.000 2.460 222 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 222 R C -0.744 175.485 176.300 -0.117 0.000 0.968 222 R CA -0.119 55.900 56.100 -0.135 0.000 0.889 222 R CB 1.420 31.334 30.300 -0.643 0.000 1.123 222 R HN 0.618 nan 8.270 nan 0.000 0.455 223 T N 1.193 115.676 114.554 -0.119 0.000 2.829 223 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 223 T C -0.348 174.204 174.700 -0.247 0.000 0.999 223 T CA -0.665 61.386 62.100 -0.082 0.000 0.983 223 T CB 1.224 70.139 68.868 0.078 0.000 0.968 223 T HN 0.668 nan 8.240 nan 0.000 0.446 224 D N 3.454 123.715 120.400 -0.232 0.000 2.388 224 D HA 0.229 4.869 4.640 -0.000 0.000 0.221 224 D C 1.418 177.606 176.300 -0.186 0.000 1.133 224 D CA -0.025 53.830 54.000 -0.243 0.000 0.831 224 D CB 0.610 41.263 40.800 -0.247 0.000 0.962 224 D HN 0.654 nan 8.370 nan 0.000 0.502 225 A N 0.645 123.365 122.820 -0.167 0.000 2.206 225 A HA -0.106 4.214 4.320 -0.000 0.000 0.211 225 A C 2.002 179.492 177.584 -0.156 0.000 1.158 225 A CA 0.506 52.445 52.037 -0.163 0.000 0.761 225 A CB -0.072 18.814 19.000 -0.190 0.000 0.801 225 A HN 0.090 nan 8.150 nan 0.000 0.473 226 E N 0.183 120.294 120.200 -0.148 0.000 2.072 226 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 226 E C 1.708 178.254 176.600 -0.090 0.000 0.985 226 E CA 1.369 57.699 56.400 -0.117 0.000 0.801 226 E CB -0.034 29.600 29.700 -0.110 0.000 0.750 226 E HN 0.526 nan 8.360 nan 0.000 0.452 227 A N 0.091 122.855 122.820 -0.094 0.000 2.259 227 A HA 0.486 4.806 4.320 -0.000 0.000 0.213 227 A C 0.969 178.506 177.584 -0.077 0.000 1.209 227 A CA 0.416 52.412 52.037 -0.070 0.000 0.910 227 A CB 0.300 19.269 19.000 -0.051 0.000 0.946 227 A HN 0.197 nan 8.150 nan 0.000 0.497 228 A N 0.691 123.450 122.820 -0.102 0.000 2.454 228 A HA 0.451 4.771 4.320 -0.000 0.000 0.260 228 A C 0.591 178.126 177.584 -0.083 0.000 1.106 228 A CA 0.015 51.989 52.037 -0.105 0.000 0.780 228 A CB 0.018 18.939 19.000 -0.131 0.000 1.044 228 A HN 0.357 nan 8.150 nan 0.000 0.498 229 K N 1.895 122.254 120.400 -0.068 0.000 2.373 229 K HA 0.338 4.658 4.320 -0.000 0.000 0.202 229 K C -0.617 175.962 176.600 -0.034 0.000 1.025 229 K CA 0.225 56.488 56.287 -0.040 0.000 1.115 229 K CB 0.135 32.621 32.500 -0.022 0.000 0.858 229 K HN 0.679 nan 8.250 nan 0.000 0.525 230 L N 1.076 122.254 121.223 -0.075 0.000 2.354 230 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 230 L C -1.272 175.534 176.870 -0.106 0.000 1.008 230 L CA -1.371 53.419 54.840 -0.084 0.000 0.819 230 L CB 1.846 43.785 42.059 -0.200 0.000 1.339 230 L HN -0.140 nan 8.230 nan 0.000 0.420 231 L N 0.074 121.284 121.223 -0.020 0.000 2.482 231 L HA 0.412 4.752 4.340 -0.000 0.000 0.263 231 L C 0.791 177.755 176.870 0.156 0.000 0.957 231 L CA -0.038 54.810 54.840 0.013 0.000 0.836 231 L CB 2.153 44.233 42.059 0.035 0.000 1.324 231 L HN 0.744 nan 8.230 nan 0.000 0.406 232 T N -0.330 114.298 114.554 0.124 0.000 2.821 232 T HA 0.103 4.453 4.350 -0.000 0.000 0.267 232 T C 0.752 175.650 174.700 0.330 0.000 1.046 232 T CA 1.142 63.413 62.100 0.285 0.000 1.139 232 T CB -0.224 68.754 68.868 0.183 0.000 0.871 232 T HN 0.582 nan 8.240 nan 0.000 0.454 233 S N 0.850 116.637 115.700 0.145 0.000 2.537 233 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 233 S C -1.092 173.312 174.600 -0.326 0.000 1.142 233 S CA -0.444 57.742 58.200 -0.023 0.000 0.870 233 S CB 1.800 65.024 63.200 0.039 0.000 1.112 233 S HN 0.445 nan 8.310 nan 0.000 0.466 234 D N 2.922 122.888 120.400 -0.723 0.000 2.358 234 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 234 D C 1.291 177.484 176.300 -0.177 0.000 1.123 234 D CA -0.229 53.483 54.000 -0.479 0.000 0.833 234 D CB -0.102 40.327 40.800 -0.619 0.000 0.946 234 D HN 0.396 nan 8.370 nan 0.000 0.505 235 I N 0.914 121.416 120.570 -0.114 0.000 2.454 235 I HA -0.108 4.061 4.170 -0.000 0.000 0.254 235 I C 0.240 176.350 176.117 -0.012 0.000 1.156 235 I CA 0.688 61.966 61.300 -0.035 0.000 1.433 235 I CB -0.241 37.754 38.000 -0.009 0.000 1.082 235 I HN -0.114 nan 8.210 nan 0.000 0.432 236 D N 0.717 121.112 120.400 -0.008 0.000 2.316 236 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 236 D C 1.104 177.416 176.300 0.021 0.000 1.171 236 D CA 0.141 54.151 54.000 0.016 0.000 0.856 236 D CB 0.950 41.770 40.800 0.033 0.000 1.090 236 D HN 0.311 nan 8.370 nan 0.000 0.476 237 E N 2.571 122.785 120.200 0.023 0.000 2.171 237 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 237 E C 1.668 178.287 176.600 0.031 0.000 0.997 237 E CA 0.983 57.396 56.400 0.022 0.000 0.810 237 E CB 0.227 29.937 29.700 0.016 0.000 0.738 237 E HN 0.446 nan 8.360 nan 0.000 0.467 238 R N 0.589 121.118 120.500 0.049 0.000 2.159 238 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 238 R C 1.316 177.695 176.300 0.132 0.000 1.131 238 R CA 1.255 57.403 56.100 0.079 0.000 0.982 238 R CB 0.013 30.366 30.300 0.088 0.000 0.868 238 R HN 0.173 nan 8.270 nan 0.000 0.453 239 D N -0.113 120.355 120.400 0.113 0.000 2.346 239 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 239 D C 1.606 177.977 176.300 0.119 0.000 1.001 239 D CA 0.552 54.654 54.000 0.171 0.000 0.871 239 D CB 0.106 40.957 40.800 0.085 0.000 0.943 239 D HN 0.265 nan 8.370 nan 0.000 0.518 240 Q N 0.321 120.149 119.800 0.047 0.000 2.170 240 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 240 Q C -0.756 175.239 176.000 -0.009 0.000 0.976 240 Q CA 1.087 56.926 55.803 0.060 0.000 0.858 240 Q CB -0.690 28.104 28.738 0.094 0.000 0.907 240 Q HN 0.293 nan 8.270 nan 0.000 0.433 241 P HA -0.109 nan 4.420 nan 0.000 0.230 241 P C -0.023 176.932 177.300 -0.576 0.000 1.158 241 P CA 1.072 63.906 63.100 -0.443 0.000 0.769 241 P CB 0.054 31.323 31.700 -0.720 0.000 0.807 242 F N -2.523 117.432 119.950 0.008 0.000 2.678 242 F HA 0.138 4.665 4.527 -0.000 0.000 0.305 242 F C 0.851 176.621 175.800 -0.051 0.000 1.090 242 F CA -0.340 57.652 58.000 -0.013 0.000 1.272 242 F CB -0.263 38.727 39.000 -0.018 0.000 1.060 242 F HN -0.386 nan 8.300 nan 0.000 0.576 243 V N 1.312 121.223 119.914 -0.005 0.000 2.498 243 V HA 0.069 4.189 4.120 -0.000 0.000 0.279 243 V C -0.092 175.866 176.094 -0.227 0.000 1.048 243 V CA -0.625 61.553 62.300 -0.203 0.000 0.967 243 V CB 1.132 32.633 31.823 -0.537 0.000 0.988 243 V HN 0.005 nan 8.190 nan 0.000 0.473 244 D N 3.760 124.067 120.400 -0.155 0.000 2.422 244 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 244 D C 0.221 176.461 176.300 -0.101 0.000 1.190 244 D CA -0.059 53.902 54.000 -0.066 0.000 0.905 244 D CB 0.548 41.345 40.800 -0.005 0.000 1.034 244 D HN 0.511 nan 8.370 nan 0.000 0.507 245 Y N 1.850 122.198 120.300 0.082 0.000 2.511 245 Y HA 0.080 4.630 4.550 -0.000 0.000 0.279 245 Y C 2.442 178.374 175.900 0.053 0.000 1.157 245 Y CA 0.947 59.097 58.100 0.083 0.000 1.300 245 Y CB -0.059 38.444 38.460 0.073 0.000 1.052 245 Y HN 0.565 nan 8.280 nan 0.000 0.529 246 E N 0.430 120.727 120.200 0.160 0.000 2.158 246 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 246 E C 2.204 178.844 176.600 0.066 0.000 0.982 246 E CA 1.026 57.485 56.400 0.100 0.000 0.823 246 E CB -0.751 28.993 29.700 0.073 0.000 0.766 246 E HN 0.434 nan 8.360 nan 0.000 0.468 247 A N -0.275 122.575 122.820 0.050 0.000 2.067 247 A HA 0.485 4.805 4.320 -0.000 0.000 0.217 247 A C 1.916 179.509 177.584 0.014 0.000 1.156 247 A CA 1.350 53.403 52.037 0.026 0.000 0.683 247 A CB -0.737 18.274 19.000 0.018 0.000 0.808 247 A HN 1.683 nan 8.150 nan 0.000 0.455 248 G N -0.963 107.848 108.800 0.018 0.000 2.828 248 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.463 248 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.463 248 G C -0.378 174.478 174.900 -0.074 0.000 1.394 248 G CA -0.245 44.846 45.100 -0.016 0.000 0.862 248 G HN 0.716 nan 8.290 nan 0.000 0.540 249 R N 0.064 120.480 120.500 -0.139 0.000 2.500 249 R HA 0.611 4.951 4.340 -0.000 0.000 0.277 249 R C 1.263 177.496 176.300 -0.112 0.000 1.026 249 R CA -0.038 55.944 56.100 -0.196 0.000 1.058 249 R CB 0.848 30.944 30.300 -0.340 0.000 1.078 249 R HN 0.943 nan 8.270 nan 0.000 0.509 250 T N -1.360 113.148 114.554 -0.077 0.000 2.726 250 T HA 0.121 4.471 4.350 -0.000 0.000 0.294 250 T C 1.437 176.060 174.700 -0.128 0.000 1.013 250 T CA -0.148 61.919 62.100 -0.055 0.000 0.996 250 T CB 0.965 69.852 68.868 0.030 0.000 1.016 250 T HN 0.623 nan 8.240 nan 0.000 0.529 251 A N 0.231 122.984 122.820 -0.111 0.000 2.019 251 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 251 A C 2.062 179.521 177.584 -0.207 0.000 1.164 251 A CA 1.545 53.504 52.037 -0.129 0.000 0.644 251 A CB -0.972 17.977 19.000 -0.086 0.000 0.805 251 A HN 0.919 nan 8.150 nan 0.000 0.449 252 E N -1.468 118.532 120.200 -0.334 0.000 2.427 252 E HA 0.269 4.619 4.350 -0.000 0.000 0.196 252 E C 1.298 177.535 176.600 -0.605 0.000 1.028 252 E CA 0.764 56.831 56.400 -0.555 0.000 0.864 252 E CB -0.138 28.948 29.700 -1.023 0.000 0.813 252 E HN 0.756 nan 8.360 nan 0.000 0.514 253 G N -0.148 108.381 108.800 -0.452 0.000 2.157 253 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 253 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 253 G C -0.140 174.600 174.900 -0.265 0.000 0.982 253 G CA -0.314 44.589 45.100 -0.330 0.000 0.650 253 G HN 0.130 nan 8.290 nan 0.000 0.527 254 F N 0.439 120.345 119.950 -0.074 0.000 2.459 254 F HA 0.625 5.152 4.527 -0.000 0.000 0.346 254 F C 1.041 176.789 175.800 -0.088 0.000 1.128 254 F CA -1.158 56.835 58.000 -0.011 0.000 1.268 254 F CB 0.164 39.169 39.000 0.007 0.000 1.161 254 F HN 0.071 nan 8.300 nan 0.000 0.583 255 Y N 0.848 121.256 120.300 0.180 0.000 2.307 255 Y HA 0.308 4.857 4.550 -0.000 0.000 0.324 255 Y C 0.329 176.248 175.900 0.032 0.000 1.238 255 Y CA -0.507 57.624 58.100 0.052 0.000 1.280 255 Y CB 0.672 39.127 38.460 -0.008 0.000 1.248 255 Y HN 0.451 nan 8.280 nan 0.000 0.508 256 Q N 2.167 122.037 119.800 0.116 0.000 2.245 256 Q HA 0.648 4.988 4.340 -0.000 0.000 0.256 256 Q C -1.013 175.004 176.000 0.028 0.000 0.942 256 Q CA -1.054 54.784 55.803 0.058 0.000 0.896 256 Q CB 2.266 31.023 28.738 0.031 0.000 1.272 256 Q HN 0.552 nan 8.270 nan 0.000 0.442 257 V N -1.428 118.499 119.914 0.022 0.000 3.102 257 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 257 V C -1.011 175.103 176.094 0.033 0.000 1.135 257 V CA -1.354 60.963 62.300 0.028 0.000 1.022 257 V CB 1.927 33.768 31.823 0.030 0.000 1.056 257 V HN 0.615 nan 8.190 nan 0.000 0.436 258 K N 3.874 124.319 120.400 0.075 0.000 2.250 258 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 258 K C 0.086 176.708 176.600 0.037 0.000 1.098 258 K CA -0.272 56.060 56.287 0.075 0.000 0.916 258 K CB 0.191 32.771 32.500 0.133 0.000 1.209 258 K HN 0.899 nan 8.250 nan 0.000 0.461 259 N N 1.750 120.444 118.700 -0.011 0.000 2.424 259 N HA 0.486 5.226 4.740 -0.000 0.000 0.257 259 N C 0.415 175.888 175.510 -0.061 0.000 1.250 259 N CA -0.152 52.861 53.050 -0.062 0.000 0.946 259 N CB 1.180 39.632 38.487 -0.058 0.000 1.175 259 N HN 0.559 nan 8.380 nan 0.000 0.477 260 G N -0.745 107.996 108.800 -0.097 0.000 2.325 260 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.285 260 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.285 260 G C 0.130 174.977 174.900 -0.089 0.000 1.303 260 G CA -0.124 44.934 45.100 -0.071 0.000 0.970 260 G HN 0.530 nan 8.290 nan 0.000 0.490 261 I N 0.883 121.430 120.570 -0.037 0.000 2.361 261 I HA 0.056 4.226 4.170 -0.000 0.000 0.251 261 I C 2.254 178.372 176.117 0.002 0.000 1.133 261 I CA 2.476 63.779 61.300 0.004 0.000 1.413 261 I CB -0.395 37.635 38.000 0.049 0.000 1.073 261 I HN 0.667 nan 8.210 nan 0.000 0.424 262 E N 1.088 121.272 120.200 -0.027 0.000 2.015 262 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 262 E C -0.570 175.886 176.600 -0.241 0.000 0.991 262 E CA 1.596 57.994 56.400 -0.002 0.000 0.802 262 E CB -1.198 28.607 29.700 0.175 0.000 0.759 262 E HN 0.455 nan 8.360 nan 0.000 0.447 263 P HA -0.106 nan 4.420 nan 0.000 0.220 263 P C 1.133 178.197 177.300 -0.393 0.000 1.148 263 P CA 1.069 63.543 63.100 -1.042 0.000 0.803 263 P CB -0.067 30.879 31.700 -1.256 0.000 0.782 264 C N -0.329 118.845 119.300 -0.210 0.000 2.429 264 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 264 C C 2.925 177.988 174.990 0.122 0.000 1.262 264 C CA 0.441 59.432 59.018 -0.045 0.000 1.733 264 C CB -1.718 25.995 27.740 -0.045 0.000 2.010 264 C HN 0.159 nan 8.230 nan 0.000 0.483 265 I N 1.439 122.090 120.570 0.135 0.000 2.179 265 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 265 I C 2.793 178.924 176.117 0.024 0.000 1.088 265 I CA 1.597 62.969 61.300 0.120 0.000 1.357 265 I CB -0.601 37.450 38.000 0.084 0.000 1.051 265 I HN 0.279 nan 8.210 nan 0.000 0.409 266 A N 0.823 123.647 122.820 0.006 0.000 1.883 266 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 266 A C 2.398 179.929 177.584 -0.088 0.000 1.186 266 A CA 1.823 53.872 52.037 0.019 0.000 0.624 266 A CB -0.632 18.450 19.000 0.136 0.000 0.822 266 A HN 0.309 nan 8.150 nan 0.000 0.444 267 R N -0.774 119.603 120.500 -0.206 0.000 2.066 267 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 267 R C 2.566 178.408 176.300 -0.763 0.000 1.131 267 R CA 1.162 56.929 56.100 -0.556 0.000 0.955 267 R CB -0.504 29.487 30.300 -0.516 0.000 0.851 267 R HN 0.519 nan 8.270 nan 0.000 0.432 268 A N 1.569 124.233 122.820 -0.260 0.000 1.873 268 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 268 A C 2.032 179.613 177.584 -0.004 0.000 1.193 268 A CA 1.538 53.575 52.037 0.001 0.000 0.629 268 A CB -0.568 18.559 19.000 0.211 0.000 0.826 268 A HN 0.134 nan 8.150 nan 0.000 0.447 269 I N -0.072 120.500 120.570 0.003 0.000 2.264 269 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 269 I C 2.861 179.062 176.117 0.141 0.000 1.111 269 I CA 1.446 62.819 61.300 0.122 0.000 1.382 269 I CB -1.670 36.391 38.000 0.102 0.000 1.060 269 I HN 0.385 nan 8.210 nan 0.000 0.418 270 A N -0.186 122.652 122.820 0.030 0.000 1.929 270 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 270 A C 2.041 179.799 177.584 0.290 0.000 1.176 270 A CA 1.090 53.195 52.037 0.114 0.000 0.628 270 A CB -0.722 18.299 19.000 0.036 0.000 0.816 270 A HN 0.365 nan 8.150 nan 0.000 0.444 271 Y N -0.286 120.134 120.300 0.199 0.000 2.457 271 Y HA 0.189 4.739 4.550 -0.000 0.000 0.292 271 Y C 2.730 178.733 175.900 0.171 0.000 1.125 271 Y CA -0.308 57.931 58.100 0.230 0.000 1.254 271 Y CB -1.174 37.410 38.460 0.208 0.000 1.012 271 Y HN 0.326 nan 8.280 nan 0.000 0.555 272 A N 0.999 123.902 122.820 0.138 0.000 1.908 272 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 272 A C -0.192 177.269 177.584 -0.205 0.000 1.181 272 A CA 1.577 53.531 52.037 -0.139 0.000 0.627 272 A CB -1.698 16.902 19.000 -0.666 0.000 0.818 272 A HN 0.271 nan 8.150 nan 0.000 0.445 273 P HA -0.035 nan 4.420 nan 0.000 0.237 273 P C -0.122 176.858 177.300 -0.535 0.000 1.178 273 P CA 0.839 63.677 63.100 -0.438 0.000 0.766 273 P CB -0.120 31.228 31.700 -0.587 0.000 0.876 274 Y N -1.134 119.171 120.300 0.010 0.000 2.636 274 Y HA 0.262 4.812 4.550 -0.000 0.000 0.260 274 Y C 1.132 177.034 175.900 0.003 0.000 1.177 274 Y CA -0.745 57.347 58.100 -0.014 0.000 1.209 274 Y CB -0.248 38.191 38.460 -0.036 0.000 1.166 274 Y HN 0.075 nan 8.280 nan 0.000 0.531 275 C N -3.481 115.902 119.300 0.138 0.000 3.318 275 C HA 0.502 4.962 4.460 -0.000 0.000 0.322 275 C C 0.374 175.462 174.990 0.164 0.000 1.398 275 C CA -0.712 58.402 59.018 0.161 0.000 1.339 275 C CB 1.838 29.698 27.740 0.200 0.000 1.668 275 C HN 0.238 nan 8.230 nan 0.000 0.462 276 D N 0.219 120.743 120.400 0.206 0.000 2.380 276 D HA 0.277 4.917 4.640 -0.000 0.000 0.212 276 D C -0.150 176.299 176.300 0.248 0.000 1.021 276 D CA 0.976 55.130 54.000 0.257 0.000 0.884 276 D CB 0.492 41.477 40.800 0.308 0.000 1.001 276 D HN 0.471 nan 8.370 nan 0.000 0.506 277 L N 0.633 122.003 121.223 0.245 0.000 2.409 277 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 277 L C -0.631 176.432 176.870 0.321 0.000 0.992 277 L CA -0.519 54.478 54.840 0.261 0.000 0.817 277 L CB 3.030 45.248 42.059 0.265 0.000 1.350 277 L HN -0.253 nan 8.230 nan 0.000 0.411 278 I N 1.067 121.847 120.570 0.350 0.000 2.530 278 I HA 0.457 4.627 4.170 -0.000 0.000 0.297 278 I C -1.506 174.964 176.117 0.588 0.000 1.011 278 I CA -0.498 61.067 61.300 0.441 0.000 1.107 278 I CB 2.044 40.279 38.000 0.392 0.000 1.285 278 I HN 0.597 nan 8.210 nan 0.000 0.436 279 W N 8.542 130.043 121.300 0.336 0.000 2.900 279 W HA 0.554 5.214 4.660 -0.000 0.000 0.336 279 W C -1.814 174.751 176.519 0.076 0.000 1.064 279 W CA -1.720 55.769 57.345 0.239 0.000 1.237 279 W CB 1.518 31.108 29.460 0.217 0.000 1.391 279 W HN 0.366 nan 8.180 nan 0.000 0.468 280 M N 5.703 125.391 119.600 0.147 0.000 2.167 280 M HA 0.330 4.810 4.480 -0.000 0.000 0.333 280 M C -0.079 176.127 176.300 -0.157 0.000 1.030 280 M CA -0.208 54.923 55.300 -0.281 0.000 0.963 280 M CB 1.170 33.219 32.600 -0.919 0.000 1.589 280 M HN 0.378 nan 8.290 nan 0.000 0.431 281 E N 3.070 123.103 120.200 -0.280 0.000 2.383 281 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 281 E C -0.254 176.287 176.600 -0.099 0.000 1.050 281 E CA 0.361 56.670 56.400 -0.152 0.000 0.896 281 E CB 1.275 30.793 29.700 -0.303 0.000 0.982 281 E HN 0.762 nan 8.360 nan 0.000 0.424 282 T N -1.702 112.889 114.554 0.062 0.000 2.916 282 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 282 T C 0.791 175.683 174.700 0.320 0.000 1.064 282 T CA -0.762 61.399 62.100 0.102 0.000 1.011 282 T CB 1.522 70.414 68.868 0.040 0.000 1.152 282 T HN 0.105 nan 8.240 nan 0.000 0.510 283 S N 0.580 116.368 115.700 0.146 0.000 2.470 283 S HA 0.373 4.843 4.470 -0.000 0.000 0.225 283 S C 0.880 175.444 174.600 -0.059 0.000 1.006 283 S CA 0.860 59.161 58.200 0.169 0.000 0.934 283 S CB -0.385 62.836 63.200 0.035 0.000 0.778 283 S HN 1.142 nan 8.310 nan 0.000 0.517 284 K N 1.558 121.653 120.400 -0.508 0.000 2.551 284 K HA 0.560 4.880 4.320 -0.000 0.000 0.269 284 K C -3.500 172.340 176.600 -1.267 0.000 0.949 284 K CA -2.038 53.587 56.287 -1.103 0.000 0.849 284 K CB 0.165 32.346 32.500 -0.532 0.000 1.411 284 K HN -0.114 nan 8.250 nan 0.000 0.432 285 P HA 0.209 nan 4.420 nan 0.000 0.260 285 P C -1.283 175.894 177.300 -0.204 0.000 1.651 285 P CA 0.322 62.942 63.100 -0.800 0.000 1.139 285 P CB 0.175 31.021 31.700 -1.423 0.000 1.756 286 D N 3.469 123.848 120.400 -0.036 0.000 2.461 286 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 286 D C 1.297 177.578 176.300 -0.031 0.000 1.094 286 D CA -0.568 53.413 54.000 -0.032 0.000 0.868 286 D CB 1.061 41.810 40.800 -0.084 0.000 1.062 286 D HN 0.066 nan 8.370 nan 0.000 0.530 287 L N 2.591 123.770 121.223 -0.074 0.000 2.083 287 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 287 L C 2.401 179.208 176.870 -0.104 0.000 1.083 287 L CA 1.355 56.068 54.840 -0.211 0.000 0.752 287 L CB -0.205 41.714 42.059 -0.234 0.000 0.899 287 L HN 0.419 nan 8.230 nan 0.000 0.433 288 A N -0.689 122.100 122.820 -0.051 0.000 1.873 288 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 288 A C 2.272 179.866 177.584 0.016 0.000 1.186 288 A CA 1.565 53.592 52.037 -0.017 0.000 0.616 288 A CB -0.547 18.443 19.000 -0.015 0.000 0.823 288 A HN 0.451 nan 8.150 nan 0.000 0.442 289 Q N -0.489 119.322 119.800 0.018 0.000 2.124 289 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 289 Q C 2.182 178.258 176.000 0.126 0.000 0.977 289 Q CA 1.475 57.314 55.803 0.060 0.000 0.850 289 Q CB -0.316 28.442 28.738 0.033 0.000 0.901 289 Q HN 0.610 nan 8.270 nan 0.000 0.429 290 A N 0.966 123.842 122.820 0.095 0.000 1.908 290 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 290 A C 2.094 179.863 177.584 0.309 0.000 1.181 290 A CA 1.523 53.669 52.037 0.182 0.000 0.627 290 A CB -0.548 18.380 19.000 -0.120 0.000 0.818 290 A HN 0.350 nan 8.150 nan 0.000 0.445 291 R N -1.013 119.578 120.500 0.150 0.000 2.070 291 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 291 R C 2.795 179.162 176.300 0.112 0.000 1.137 291 R CA 1.927 58.098 56.100 0.118 0.000 0.945 291 R CB -0.360 29.967 30.300 0.046 0.000 0.845 291 R HN 0.528 nan 8.270 nan 0.000 0.430 292 R N 0.378 120.944 120.500 0.111 0.000 2.094 292 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 292 R C 1.966 178.341 176.300 0.126 0.000 1.137 292 R CA 2.077 58.236 56.100 0.099 0.000 0.943 292 R CB -1.922 28.435 30.300 0.094 0.000 0.850 292 R HN 0.401 nan 8.270 nan 0.000 0.433 293 F N 1.280 121.265 119.950 0.058 0.000 2.069 293 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 293 F C 2.785 178.572 175.800 -0.022 0.000 1.113 293 F CA 1.581 59.616 58.000 0.057 0.000 1.214 293 F CB -0.696 38.390 39.000 0.145 0.000 0.978 293 F HN 0.364 nan 8.300 nan 0.000 0.474 294 A N -0.067 122.735 122.820 -0.030 0.000 1.908 294 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 294 A C 2.140 179.444 177.584 -0.468 0.000 1.181 294 A CA 2.028 53.812 52.037 -0.421 0.000 0.627 294 A CB -0.992 17.849 19.000 -0.264 0.000 0.818 294 A HN 0.585 nan 8.150 nan 0.000 0.445 295 E N -0.492 119.612 120.200 -0.159 0.000 2.077 295 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 295 E C 2.329 178.877 176.600 -0.086 0.000 0.989 295 E CA 0.948 57.312 56.400 -0.059 0.000 0.800 295 E CB -0.269 29.431 29.700 0.000 0.000 0.746 295 E HN 0.629 nan 8.360 nan 0.000 0.452 296 A N 0.750 123.492 122.820 -0.130 0.000 1.898 296 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 296 A C 2.456 179.939 177.584 -0.168 0.000 1.181 296 A CA 1.003 52.969 52.037 -0.117 0.000 0.620 296 A CB -0.492 18.453 19.000 -0.092 0.000 0.819 296 A HN 0.112 nan 8.150 nan 0.000 0.442 297 V N -0.427 119.281 119.914 -0.344 0.000 2.427 297 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 297 V C 2.210 178.262 176.094 -0.071 0.000 1.051 297 V CA 2.193 64.317 62.300 -0.293 0.000 1.048 297 V CB -1.112 30.381 31.823 -0.550 0.000 0.666 297 V HN 0.742 nan 8.190 nan 0.000 0.456 298 H N -0.468 118.546 119.070 -0.094 0.000 2.462 298 H HA -0.097 4.459 4.556 -0.000 0.000 0.292 298 H C 2.350 177.654 175.328 -0.040 0.000 1.049 298 H CA 1.090 57.110 56.048 -0.047 0.000 1.334 298 H CB 0.205 29.932 29.762 -0.058 0.000 1.404 298 H HN 0.334 nan 8.280 nan 0.000 0.544 299 K N 1.047 121.483 120.400 0.060 0.000 2.063 299 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 299 K C 2.235 178.812 176.600 -0.037 0.000 1.048 299 K CA 1.282 57.573 56.287 0.007 0.000 0.928 299 K CB -0.027 32.466 32.500 -0.013 0.000 0.713 299 K HN 0.239 nan 8.250 nan 0.000 0.442 300 A N -0.300 122.479 122.820 -0.068 0.000 1.975 300 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 300 A C 0.260 177.596 177.584 -0.413 0.000 1.170 300 A CA 0.641 52.542 52.037 -0.227 0.000 0.656 300 A CB 0.034 18.907 19.000 -0.211 0.000 0.821 300 A HN 0.368 nan 8.150 nan 0.000 0.449 301 H N -0.484 118.606 119.070 0.034 0.000 2.651 301 H HA 0.262 4.818 4.556 -0.000 0.000 0.252 301 H C -2.996 172.376 175.328 0.074 0.000 1.365 301 H CA -2.044 54.034 56.048 0.050 0.000 1.539 301 H CB 0.401 30.196 29.762 0.055 0.000 1.621 301 H HN 0.190 nan 8.280 nan 0.000 0.526 302 P HA 0.013 nan 4.420 nan 0.000 0.266 302 P C 1.218 178.492 177.300 -0.043 0.000 1.195 302 P CA 1.127 64.231 63.100 0.007 0.000 0.768 302 P CB 0.670 32.361 31.700 -0.015 0.000 0.838 303 G N 1.241 109.884 108.800 -0.262 0.000 2.189 303 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 303 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 303 G C 0.378 175.231 174.900 -0.077 0.000 0.975 303 G CA 0.305 45.267 45.100 -0.230 0.000 0.644 303 G HN 0.647 nan 8.290 nan 0.000 0.537 304 K N 0.704 121.153 120.400 0.082 0.000 2.491 304 K HA 0.375 4.695 4.320 -0.000 0.000 0.279 304 K C 0.914 177.616 176.600 0.170 0.000 1.026 304 K CA -0.014 56.370 56.287 0.162 0.000 1.070 304 K CB -0.043 32.576 32.500 0.198 0.000 0.887 304 K HN 0.323 nan 8.250 nan 0.000 0.481 305 L N 5.750 127.030 121.223 0.094 0.000 2.426 305 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 305 L C 0.010 176.954 176.870 0.123 0.000 1.169 305 L CA -0.163 54.713 54.840 0.061 0.000 0.836 305 L CB 0.190 42.245 42.059 -0.008 0.000 1.112 305 L HN 0.470 nan 8.230 nan 0.000 0.465 306 L N 2.260 123.544 121.223 0.101 0.000 2.301 306 L HA 0.945 5.285 4.340 -0.000 0.000 0.264 306 L C -0.292 176.798 176.870 0.366 0.000 1.016 306 L CA -0.791 54.158 54.840 0.183 0.000 0.821 306 L CB 1.875 43.870 42.059 -0.107 0.000 1.346 306 L HN 0.679 nan 8.230 nan 0.000 0.429 307 A N 0.491 123.628 122.820 0.528 0.000 2.435 307 A HA 0.771 5.091 4.320 -0.000 0.000 0.304 307 A C -2.088 175.720 177.584 0.373 0.000 1.064 307 A CA -0.387 51.951 52.037 0.503 0.000 0.727 307 A CB 1.605 20.895 19.000 0.483 0.000 1.284 307 A HN 0.601 nan 8.150 nan 0.000 0.415 308 Y N 1.623 121.874 120.300 -0.082 0.000 2.386 308 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 308 Y C -0.427 174.875 175.900 -0.996 0.000 1.002 308 Y CA -0.845 56.998 58.100 -0.427 0.000 1.068 308 Y CB 1.742 39.932 38.460 -0.449 0.000 1.203 308 Y HN 0.713 nan 8.280 nan 0.000 0.443 309 N N 4.763 122.671 118.700 -1.320 0.000 2.415 309 N HA 0.144 4.884 4.740 -0.000 0.000 0.246 309 N C -1.291 173.933 175.510 -0.477 0.000 1.078 309 N CA -0.119 52.142 53.050 -1.315 0.000 0.942 309 N CB 0.221 38.315 38.487 -0.656 0.000 1.140 309 N HN 0.612 nan 8.380 nan 0.000 0.501 310 C N 3.002 122.126 119.300 -0.293 0.000 2.262 310 C HA 0.234 4.694 4.460 -0.000 0.000 0.413 310 C C 1.040 176.088 174.990 0.098 0.000 1.019 310 C CA -0.783 58.345 59.018 0.184 0.000 1.320 310 C CB -2.025 25.735 27.740 0.033 0.000 1.657 310 C HN 0.652 nan 8.230 nan 0.000 0.510 311 S N 3.062 118.740 115.700 -0.037 0.000 2.499 311 S HA 0.235 4.705 4.470 -0.000 0.000 0.275 311 S C -1.359 173.100 174.600 -0.234 0.000 1.257 311 S CA -0.964 56.974 58.200 -0.438 0.000 1.050 311 S CB 0.864 63.360 63.200 -1.173 0.000 0.937 311 S HN 0.439 nan 8.310 nan 0.000 0.490 312 P HA 0.017 nan 4.420 nan 0.000 0.228 312 P C 0.813 177.972 177.300 -0.235 0.000 1.151 312 P CA 0.668 63.683 63.100 -0.142 0.000 0.770 312 P CB 0.122 31.710 31.700 -0.186 0.000 0.786 313 S N -1.568 113.858 115.700 -0.456 0.000 2.561 313 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 313 S C 0.487 174.845 174.600 -0.402 0.000 0.977 313 S CA 0.471 58.411 58.200 -0.434 0.000 0.926 313 S CB -0.565 62.335 63.200 -0.500 0.000 0.769 313 S HN 0.037 nan 8.310 nan 0.000 0.533 314 F N 2.442 122.162 119.950 -0.384 0.000 2.385 314 F HA 0.380 4.907 4.527 -0.000 0.000 0.336 314 F C 0.684 176.262 175.800 -0.369 0.000 1.100 314 F CA -2.434 55.257 58.000 -0.515 0.000 1.116 314 F CB 0.141 38.557 39.000 -0.973 0.000 1.166 314 F HN -0.091 nan 8.300 nan 0.000 0.511 315 N N 2.570 121.207 118.700 -0.106 0.000 2.482 315 N HA -0.009 4.731 4.740 -0.000 0.000 0.242 315 N C 0.435 175.873 175.510 -0.121 0.000 1.100 315 N CA -0.148 52.863 53.050 -0.066 0.000 0.946 315 N CB 0.090 38.541 38.487 -0.060 0.000 1.227 315 N HN 0.560 nan 8.380 nan 0.000 0.508 316 W N 3.228 124.465 121.300 -0.105 0.000 2.355 316 W HA 0.001 4.661 4.660 -0.000 0.000 0.309 316 W C 1.993 178.430 176.519 -0.137 0.000 1.206 316 W CA 0.804 58.062 57.345 -0.145 0.000 1.284 316 W CB 0.046 29.398 29.460 -0.178 0.000 1.145 316 W HN 0.463 nan 8.180 nan 0.000 0.502 317 K N 0.333 120.786 120.400 0.089 0.000 2.288 317 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 317 K C 1.953 178.538 176.600 -0.025 0.000 1.048 317 K CA 0.868 57.168 56.287 0.022 0.000 0.956 317 K CB -0.207 32.299 32.500 0.010 0.000 0.746 317 K HN 0.102 nan 8.250 nan 0.000 0.461 318 K N 1.003 121.375 120.400 -0.047 0.000 2.155 318 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 318 K C 1.437 177.974 176.600 -0.104 0.000 1.052 318 K CA 0.984 57.230 56.287 -0.069 0.000 0.948 318 K CB 0.162 32.619 32.500 -0.070 0.000 0.728 318 K HN 0.115 nan 8.250 nan 0.000 0.448 319 N N 0.143 118.747 118.700 -0.160 0.000 2.290 319 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 319 N C 0.311 175.731 175.510 -0.150 0.000 1.016 319 N CA 0.670 53.594 53.050 -0.210 0.000 0.871 319 N CB 0.429 38.685 38.487 -0.384 0.000 0.987 319 N HN 0.105 nan 8.380 nan 0.000 0.431 320 L N 1.033 122.194 121.223 -0.103 0.000 2.393 320 L HA 0.267 4.607 4.340 -0.000 0.000 0.260 320 L C -0.966 175.896 176.870 -0.014 0.000 1.002 320 L CA -1.208 53.601 54.840 -0.051 0.000 0.818 320 L CB 2.166 44.208 42.059 -0.030 0.000 1.369 320 L HN -0.015 nan 8.230 nan 0.000 0.412 321 D N -1.009 119.388 120.400 -0.005 0.000 2.354 321 D HA 0.069 4.709 4.640 -0.000 0.000 0.247 321 D C 0.337 176.643 176.300 0.010 0.000 1.138 321 D CA -0.450 53.550 54.000 -0.001 0.000 0.958 321 D CB 0.810 41.608 40.800 -0.004 0.000 1.144 321 D HN 0.383 nan 8.370 nan 0.000 0.458 322 D N 0.478 120.880 120.400 0.003 0.000 2.133 322 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 322 D C 1.946 178.249 176.300 0.006 0.000 0.997 322 D CA 2.178 56.178 54.000 -0.000 0.000 0.840 322 D CB -0.544 40.250 40.800 -0.009 0.000 0.947 322 D HN 0.595 nan 8.370 nan 0.000 0.452 323 A N 0.425 123.250 122.820 0.008 0.000 1.908 323 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 323 A C 2.396 179.996 177.584 0.027 0.000 1.181 323 A CA 2.220 54.263 52.037 0.011 0.000 0.627 323 A CB -0.824 18.180 19.000 0.006 0.000 0.818 323 A HN 0.251 nan 8.150 nan 0.000 0.445 324 T N 0.136 114.715 114.554 0.041 0.000 2.812 324 T HA -0.002 4.348 4.350 -0.000 0.000 0.264 324 T C 1.800 176.586 174.700 0.142 0.000 1.042 324 T CA 1.266 63.415 62.100 0.083 0.000 1.140 324 T CB -0.364 68.552 68.868 0.079 0.000 0.870 324 T HN 0.416 nan 8.240 nan 0.000 0.445 325 I N 1.599 122.227 120.570 0.096 0.000 2.208 325 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 325 I C 2.949 179.091 176.117 0.041 0.000 1.097 325 I CA 1.194 62.536 61.300 0.070 0.000 1.363 325 I CB -0.495 37.513 38.000 0.014 0.000 1.051 325 I HN 0.205 nan 8.210 nan 0.000 0.413 326 A N 1.597 124.432 122.820 0.024 0.000 1.902 326 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 326 A C 2.306 179.903 177.584 0.023 0.000 1.181 326 A CA 2.046 54.087 52.037 0.006 0.000 0.623 326 A CB -0.492 18.509 19.000 0.001 0.000 0.818 326 A HN 0.565 nan 8.150 nan 0.000 0.443 327 K N -1.967 118.455 120.400 0.037 0.000 2.393 327 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 327 K C 1.624 178.217 176.600 -0.012 0.000 1.026 327 K CA 0.424 56.717 56.287 0.010 0.000 1.064 327 K CB -0.365 32.132 32.500 -0.004 0.000 0.833 327 K HN 0.272 nan 8.250 nan 0.000 0.521 328 F N 3.024 122.906 119.950 -0.114 0.000 2.043 328 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 328 F C 2.393 178.028 175.800 -0.276 0.000 1.118 328 F CA 2.050 59.959 58.000 -0.152 0.000 1.202 328 F CB -0.043 38.918 39.000 -0.065 0.000 0.965 328 F HN 0.095 nan 8.300 nan 0.000 0.482 329 Q N -0.462 119.260 119.800 -0.130 0.000 2.119 329 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 329 Q C 2.583 178.075 176.000 -0.846 0.000 0.972 329 Q CA 1.726 57.233 55.803 -0.494 0.000 0.847 329 Q CB -0.421 28.067 28.738 -0.417 0.000 0.903 329 Q HN 0.548 nan 8.270 nan 0.000 0.433 330 R N 1.547 121.757 120.500 -0.484 0.000 2.091 330 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 330 R C 1.799 177.952 176.300 -0.245 0.000 1.136 330 R CA 1.672 57.613 56.100 -0.265 0.000 0.959 330 R CB -1.123 29.184 30.300 0.012 0.000 0.856 330 R HN 0.299 nan 8.270 nan 0.000 0.437 331 E N 0.764 120.805 120.200 -0.265 0.000 2.051 331 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 331 E C 2.281 178.718 176.600 -0.271 0.000 0.991 331 E CA 1.277 57.535 56.400 -0.237 0.000 0.799 331 E CB -0.251 29.285 29.700 -0.274 0.000 0.748 331 E HN 0.579 nan 8.360 nan 0.000 0.449 332 L N 0.449 121.400 121.223 -0.453 0.000 2.079 332 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 332 L C 2.565 179.383 176.870 -0.088 0.000 1.081 332 L CA 1.321 55.948 54.840 -0.355 0.000 0.752 332 L CB -0.825 40.825 42.059 -0.681 0.000 0.896 332 L HN 0.212 nan 8.230 nan 0.000 0.433 333 G N -0.450 108.210 108.800 -0.233 0.000 2.440 333 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 333 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 333 G C 1.703 176.639 174.900 0.061 0.000 1.154 333 G CA 0.820 45.915 45.100 -0.009 0.000 0.767 333 G HN 0.493 nan 8.290 nan 0.000 0.552 334 A N 0.356 123.187 122.820 0.020 0.000 2.066 334 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 334 A C 2.335 179.937 177.584 0.030 0.000 1.157 334 A CA 1.317 53.369 52.037 0.025 0.000 0.670 334 A CB -0.273 18.730 19.000 0.006 0.000 0.804 334 A HN 0.410 nan 8.150 nan 0.000 0.453 335 M N -1.456 118.173 119.600 0.048 0.000 2.619 335 M HA 0.153 4.633 4.480 -0.000 0.000 0.251 335 M C 1.385 177.706 176.300 0.035 0.000 1.106 335 M CA 0.952 56.294 55.300 0.070 0.000 1.086 335 M CB 0.197 32.885 32.600 0.147 0.000 1.465 335 M HN 0.597 nan 8.290 nan 0.000 0.506 336 G N -0.532 108.277 108.800 0.015 0.000 2.184 336 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 336 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 336 G C -0.368 174.476 174.900 -0.093 0.000 0.995 336 G CA -0.720 44.370 45.100 -0.016 0.000 0.651 336 G HN 0.425 nan 8.290 nan 0.000 0.511 337 Y N 1.857 122.208 120.300 0.086 0.000 2.594 337 Y HA 0.398 4.948 4.550 -0.000 0.000 0.344 337 Y C 1.666 177.633 175.900 0.111 0.000 1.185 337 Y CA -0.173 57.988 58.100 0.101 0.000 1.565 337 Y CB 0.734 39.210 38.460 0.028 0.000 1.415 337 Y HN -0.047 nan 8.280 nan 0.000 0.488 338 K N 1.607 122.144 120.400 0.229 0.000 2.400 338 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 338 K C -0.389 176.410 176.600 0.331 0.000 1.033 338 K CA 0.277 56.696 56.287 0.220 0.000 1.021 338 K CB 0.252 32.797 32.500 0.074 0.000 0.808 338 K HN 0.388 nan 8.250 nan 0.000 0.505 339 F N 1.874 121.945 119.950 0.202 0.000 2.477 339 F HA 0.288 4.815 4.527 -0.000 0.000 0.335 339 F C -0.886 175.087 175.800 0.288 0.000 1.130 339 F CA -0.728 57.405 58.000 0.221 0.000 0.948 339 F CB 1.182 40.282 39.000 0.168 0.000 1.154 339 F HN -0.185 nan 8.300 nan 0.000 0.439 340 Q N 6.402 126.001 119.800 -0.336 0.000 2.372 340 Q HA 0.622 4.962 4.340 -0.000 0.000 0.273 340 Q C -1.716 174.051 176.000 -0.389 0.000 1.078 340 Q CA -0.934 54.711 55.803 -0.264 0.000 0.806 340 Q CB 3.149 31.805 28.738 -0.136 0.000 1.332 340 Q HN 0.591 nan 8.270 nan 0.000 0.435 341 F N -1.040 118.592 119.950 -0.530 0.000 2.615 341 F HA 0.590 5.117 4.527 -0.000 0.000 0.312 341 F C -1.272 174.313 175.800 -0.357 0.000 1.119 341 F CA -1.237 56.450 58.000 -0.523 0.000 0.979 341 F CB 0.781 39.310 39.000 -0.785 0.000 1.266 341 F HN 0.340 nan 8.300 nan 0.000 0.444 342 I N 3.712 124.202 120.570 -0.132 0.000 2.287 342 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 342 I C 1.211 177.353 176.117 0.041 0.000 1.069 342 I CA -0.234 60.998 61.300 -0.113 0.000 1.237 342 I CB 1.381 39.316 38.000 -0.108 0.000 1.418 342 I HN 0.982 nan 8.210 nan 0.000 0.481 343 T N 4.011 118.586 114.554 0.035 0.000 2.597 343 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 343 T C 1.191 176.050 174.700 0.265 0.000 1.053 343 T CA 1.253 63.515 62.100 0.270 0.000 1.165 343 T CB -0.240 68.759 68.868 0.219 0.000 0.863 343 T HN 0.515 nan 8.240 nan 0.000 0.427 344 L N 1.072 122.344 121.223 0.080 0.000 2.783 344 L HA 0.491 4.831 4.340 -0.000 0.000 0.236 344 L C 2.632 179.630 176.870 0.213 0.000 1.225 344 L CA 0.002 54.881 54.840 0.065 0.000 1.026 344 L CB -0.614 41.312 42.059 -0.221 0.000 1.314 344 L HN 0.354 nan 8.230 nan 0.000 0.489 345 A N 0.822 123.749 122.820 0.177 0.000 1.933 345 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 345 A C 2.339 180.034 177.584 0.185 0.000 1.175 345 A CA 1.876 54.004 52.037 0.151 0.000 0.628 345 A CB -0.657 18.402 19.000 0.097 0.000 0.814 345 A HN 0.470 nan 8.150 nan 0.000 0.444 346 G N -1.437 107.485 108.800 0.203 0.000 2.402 346 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 346 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 346 G C 1.475 176.493 174.900 0.197 0.000 1.162 346 G CA 1.042 46.252 45.100 0.183 0.000 0.777 346 G HN 0.523 nan 8.290 nan 0.000 0.539 347 F N 0.918 120.916 119.950 0.081 0.000 2.134 347 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 347 F C 2.690 178.458 175.800 -0.052 0.000 1.097 347 F CA 1.811 59.826 58.000 0.025 0.000 1.264 347 F CB -0.099 38.904 39.000 0.005 0.000 1.001 347 F HN 0.165 nan 8.300 nan 0.000 0.479 348 H N -0.350 118.841 119.070 0.201 0.000 2.363 348 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 348 H C 2.298 177.644 175.328 0.029 0.000 1.074 348 H CA 1.549 57.640 56.048 0.073 0.000 1.354 348 H CB -0.533 29.290 29.762 0.101 0.000 1.397 348 H HN 0.372 nan 8.280 nan 0.000 0.516 349 Q N 1.412 121.305 119.800 0.154 0.000 2.061 349 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 349 Q C 2.527 178.580 176.000 0.088 0.000 0.984 349 Q CA 1.283 57.164 55.803 0.130 0.000 0.846 349 Q CB -0.552 28.246 28.738 0.100 0.000 0.902 349 Q HN 0.470 nan 8.270 nan 0.000 0.421 350 L N 0.905 122.137 121.223 0.015 0.000 2.017 350 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 350 L C 2.106 178.928 176.870 -0.080 0.000 1.073 350 L CA 1.609 56.431 54.840 -0.031 0.000 0.745 350 L CB -0.404 41.630 42.059 -0.041 0.000 0.894 350 L HN 0.227 nan 8.230 nan 0.000 0.432 351 N N -1.071 117.507 118.700 -0.204 0.000 2.171 351 N HA -0.235 4.505 4.740 -0.000 0.000 0.184 351 N C 1.833 177.339 175.510 -0.006 0.000 1.021 351 N CA 1.629 54.561 53.050 -0.196 0.000 0.854 351 N CB -0.386 37.811 38.487 -0.483 0.000 0.994 351 N HN 0.424 nan 8.380 nan 0.000 0.426 352 Y N 1.948 122.220 120.300 -0.047 0.000 2.114 352 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 352 Y C 2.446 178.393 175.900 0.078 0.000 1.143 352 Y CA 1.892 60.018 58.100 0.043 0.000 1.135 352 Y CB -0.867 37.621 38.460 0.046 0.000 0.980 352 Y HN -0.022 nan 8.280 nan 0.000 0.499 353 G N 0.300 109.074 108.800 -0.043 0.000 2.476 353 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 353 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 353 G C 1.600 176.418 174.900 -0.137 0.000 1.164 353 G CA 1.434 46.461 45.100 -0.122 0.000 0.768 353 G HN 0.466 nan 8.290 nan 0.000 0.560 354 M N -0.480 119.080 119.600 -0.066 0.000 2.288 354 M HA 0.284 4.764 4.480 -0.000 0.000 0.266 354 M C 2.029 178.304 176.300 -0.042 0.000 1.072 354 M CA 0.658 55.926 55.300 -0.053 0.000 1.132 354 M CB -0.563 32.020 32.600 -0.029 0.000 1.386 354 M HN 0.224 nan 8.290 nan 0.000 0.432 355 F N 0.781 120.642 119.950 -0.148 0.000 2.102 355 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 355 F C 2.064 177.771 175.800 -0.154 0.000 1.105 355 F CA 1.831 59.758 58.000 -0.122 0.000 1.239 355 F CB -0.161 38.781 39.000 -0.096 0.000 0.991 355 F HN 0.137 nan 8.300 nan 0.000 0.474 356 E N 0.336 120.416 120.200 -0.199 0.000 2.072 356 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 356 E C 2.195 178.657 176.600 -0.230 0.000 0.985 356 E CA 1.148 57.381 56.400 -0.278 0.000 0.801 356 E CB -0.850 28.607 29.700 -0.405 0.000 0.750 356 E HN 0.416 nan 8.360 nan 0.000 0.452 357 L N 1.056 122.167 121.223 -0.186 0.000 2.012 357 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 357 L C 2.198 179.012 176.870 -0.093 0.000 1.073 357 L CA 2.193 56.963 54.840 -0.117 0.000 0.748 357 L CB -0.790 41.214 42.059 -0.092 0.000 0.891 357 L HN 0.038 nan 8.230 nan 0.000 0.431 358 A N -0.590 122.144 122.820 -0.144 0.000 1.930 358 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 358 A C 2.542 180.050 177.584 -0.127 0.000 1.175 358 A CA 1.693 53.673 52.037 -0.095 0.000 0.627 358 A CB -0.619 18.309 19.000 -0.120 0.000 0.815 358 A HN 0.521 nan 8.150 nan 0.000 0.443 359 R N -0.616 119.692 120.500 -0.320 0.000 2.075 359 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 359 R C 2.259 178.480 176.300 -0.131 0.000 1.126 359 R CA 1.432 57.346 56.100 -0.310 0.000 0.963 359 R CB -0.630 29.367 30.300 -0.505 0.000 0.858 359 R HN 0.442 nan 8.270 nan 0.000 0.435 360 G N -0.275 108.472 108.800 -0.088 0.000 2.418 360 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 360 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 360 G C 1.203 176.139 174.900 0.060 0.000 1.158 360 G CA 0.707 45.798 45.100 -0.015 0.000 0.771 360 G HN 0.393 nan 8.290 nan 0.000 0.545 361 Y N 1.499 121.760 120.300 -0.064 0.000 2.145 361 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 361 Y C 2.792 178.664 175.900 -0.047 0.000 1.145 361 Y CA 2.047 60.125 58.100 -0.037 0.000 1.148 361 Y CB -0.403 38.037 38.460 -0.034 0.000 0.981 361 Y HN 0.229 nan 8.280 nan 0.000 0.507 362 K N -0.067 120.306 120.400 -0.045 0.000 2.044 362 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 362 K C 1.935 178.462 176.600 -0.122 0.000 1.049 362 K CA 2.236 58.443 56.287 -0.133 0.000 0.927 362 K CB -0.474 31.974 32.500 -0.086 0.000 0.713 362 K HN 0.444 nan 8.250 nan 0.000 0.443 363 D N -0.653 119.702 120.400 -0.075 0.000 2.103 363 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 363 D C 1.142 177.409 176.300 -0.054 0.000 0.978 363 D CA 1.233 55.199 54.000 -0.056 0.000 0.829 363 D CB 0.300 41.078 40.800 -0.037 0.000 0.981 363 D HN 0.237 nan 8.370 nan 0.000 0.464 364 R N -1.112 119.364 120.500 -0.040 0.000 2.549 364 R HA 0.274 4.614 4.340 -0.000 0.000 0.361 364 R C 0.389 176.685 176.300 -0.007 0.000 0.969 364 R CA -0.235 55.854 56.100 -0.019 0.000 1.158 364 R CB 0.623 30.928 30.300 0.009 0.000 1.456 364 R HN -0.021 nan 8.270 nan 0.000 0.540 365 Q N -0.205 119.561 119.800 -0.056 0.000 1.786 365 Q HA -0.285 4.055 4.340 -0.000 0.000 0.369 365 Q C 1.129 177.251 176.000 0.203 0.000 0.796 365 Q CA 2.002 57.763 55.803 -0.070 0.000 0.877 365 Q CB -1.089 27.570 28.738 -0.132 0.000 3.276 365 Q HN 0.058 nan 8.270 nan 0.000 0.718 366 M N -0.306 119.393 119.600 0.163 0.000 2.358 366 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 366 M C 2.022 178.426 176.300 0.174 0.000 1.064 366 M CA 2.020 57.444 55.300 0.205 0.000 1.093 366 M CB -1.532 31.154 32.600 0.143 0.000 1.401 366 M HN 0.598 nan 8.290 nan 0.000 0.440 367 A N 0.148 123.036 122.820 0.113 0.000 1.933 367 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 367 A C 2.432 180.062 177.584 0.078 0.000 1.175 367 A CA 1.958 54.042 52.037 0.079 0.000 0.628 367 A CB -0.789 18.239 19.000 0.046 0.000 0.814 367 A HN 0.464 nan 8.150 nan 0.000 0.444 368 A N -1.938 120.944 122.820 0.103 0.000 1.969 368 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 368 A C 2.116 179.733 177.584 0.055 0.000 1.169 368 A CA 1.536 53.618 52.037 0.075 0.000 0.635 368 A CB -0.658 18.402 19.000 0.100 0.000 0.810 368 A HN 0.684 nan 8.150 nan 0.000 0.445 369 Y N -0.074 120.250 120.300 0.041 0.000 2.243 369 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 369 Y C 2.926 178.831 175.900 0.008 0.000 1.124 369 Y CA 1.552 59.651 58.100 -0.001 0.000 1.159 369 Y CB -0.214 38.238 38.460 -0.014 0.000 1.008 369 Y HN 0.317 nan 8.280 nan 0.000 0.527 370 S N -0.009 115.733 115.700 0.070 0.000 2.383 370 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 370 S C 1.792 176.353 174.600 -0.065 0.000 1.030 370 S CA 1.773 59.989 58.200 0.026 0.000 1.002 370 S CB -0.310 62.942 63.200 0.087 0.000 0.829 370 S HN 0.638 nan 8.310 nan 0.000 0.467 371 E N 0.305 120.466 120.200 -0.065 0.000 2.085 371 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 371 E C 2.027 178.539 176.600 -0.147 0.000 0.994 371 E CA 1.411 57.767 56.400 -0.074 0.000 0.801 371 E CB -0.271 29.399 29.700 -0.049 0.000 0.743 371 E HN 0.403 nan 8.360 nan 0.000 0.453 372 L N 1.207 122.272 121.223 -0.263 0.000 2.046 372 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 372 L C 2.338 178.991 176.870 -0.361 0.000 1.077 372 L CA 1.888 56.525 54.840 -0.338 0.000 0.747 372 L CB -0.482 41.285 42.059 -0.486 0.000 0.896 372 L HN 0.092 nan 8.230 nan 0.000 0.432 373 Q N -1.350 118.187 119.800 -0.439 0.000 2.084 373 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 373 Q C 2.150 177.964 176.000 -0.311 0.000 0.978 373 Q CA 1.669 57.250 55.803 -0.371 0.000 0.844 373 Q CB -0.048 28.558 28.738 -0.221 0.000 0.898 373 Q HN 0.585 nan 8.270 nan 0.000 0.426 374 Q N -0.384 119.376 119.800 -0.068 0.000 2.124 374 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 374 Q C 1.952 177.980 176.000 0.047 0.000 0.977 374 Q CA 1.331 57.209 55.803 0.124 0.000 0.850 374 Q CB -0.327 28.476 28.738 0.109 0.000 0.901 374 Q HN 0.462 nan 8.270 nan 0.000 0.429 375 A N 1.269 124.053 122.820 -0.061 0.000 1.902 375 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 375 A C 2.007 179.518 177.584 -0.122 0.000 1.181 375 A CA 1.444 53.432 52.037 -0.081 0.000 0.623 375 A CB -0.421 18.509 19.000 -0.115 0.000 0.818 375 A HN 0.389 nan 8.150 nan 0.000 0.443 376 E N -0.966 119.118 120.200 -0.193 0.000 2.038 376 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 376 E C 1.719 178.341 176.600 0.037 0.000 1.000 376 E CA 1.495 57.787 56.400 -0.180 0.000 0.803 376 E CB -0.363 29.253 29.700 -0.142 0.000 0.750 376 E HN 0.651 nan 8.360 nan 0.000 0.448 377 F N 0.782 120.790 119.950 0.097 0.000 2.126 377 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 377 F C 2.454 178.294 175.800 0.067 0.000 1.096 377 F CA 1.115 59.173 58.000 0.097 0.000 1.255 377 F CB -0.971 38.059 39.000 0.051 0.000 0.997 377 F HN 0.009 nan 8.300 nan 0.000 0.479 378 A N -0.224 122.720 122.820 0.207 0.000 1.972 378 A HA 0.022 4.341 4.320 -0.000 0.000 0.219 378 A C 2.359 179.995 177.584 0.087 0.000 1.169 378 A CA 1.505 53.611 52.037 0.115 0.000 0.635 378 A CB -1.180 17.856 19.000 0.060 0.000 0.810 378 A HN 0.284 nan 8.150 nan 0.000 0.446 379 A N -0.178 122.677 122.820 0.059 0.000 2.119 379 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 379 A C 1.725 179.411 177.584 0.170 0.000 1.153 379 A CA 1.199 53.263 52.037 0.045 0.000 0.692 379 A CB -0.426 18.487 19.000 -0.145 0.000 0.799 379 A HN 0.649 nan 8.150 nan 0.000 0.458 380 E N 0.080 120.419 120.200 0.232 0.000 2.160 380 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 380 E C 2.132 178.818 176.600 0.143 0.000 0.991 380 E CA 0.906 57.441 56.400 0.225 0.000 0.810 380 E CB -0.269 29.574 29.700 0.238 0.000 0.742 380 E HN 0.653 nan 8.360 nan 0.000 0.466 381 A N 1.389 124.277 122.820 0.113 0.000 2.070 381 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 381 A C 1.279 178.903 177.584 0.067 0.000 1.159 381 A CA 1.236 53.318 52.037 0.076 0.000 0.656 381 A CB 0.055 19.090 19.000 0.058 0.000 0.800 381 A HN 0.055 nan 8.150 nan 0.000 0.453 382 D N -1.597 118.849 120.400 0.078 0.000 2.388 382 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 382 D C 1.165 177.516 176.300 0.085 0.000 1.133 382 D CA 0.899 54.939 54.000 0.065 0.000 0.831 382 D CB 0.348 41.178 40.800 0.050 0.000 0.962 382 D HN 0.535 nan 8.370 nan 0.000 0.502 383 G N 0.862 109.725 108.800 0.106 0.000 2.179 383 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 383 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 383 G C 0.100 175.089 174.900 0.147 0.000 0.990 383 G CA -0.446 44.715 45.100 0.102 0.000 0.646 383 G HN 0.355 nan 8.290 nan 0.000 0.517 384 Y N 2.444 122.774 120.300 0.050 0.000 2.511 384 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 384 Y C 1.774 177.713 175.900 0.065 0.000 1.177 384 Y CA 1.549 59.681 58.100 0.054 0.000 1.422 384 Y CB 1.199 39.684 38.460 0.043 0.000 1.271 384 Y HN 0.297 nan 8.280 nan 0.000 0.550 385 T N 0.439 114.658 114.554 -0.558 0.000 2.986 385 T HA 0.258 4.608 4.350 -0.000 0.000 0.264 385 T C 1.440 175.834 174.700 -0.509 0.000 0.964 385 T CA 0.278 62.158 62.100 -0.366 0.000 0.895 385 T CB -0.088 68.682 68.868 -0.164 0.000 1.163 385 T HN 0.566 nan 8.240 nan 0.000 0.517 386 A N 1.962 124.189 122.820 -0.988 0.000 2.209 386 A HA 0.130 4.450 4.320 -0.000 0.000 0.212 386 A C 2.273 179.741 177.584 -0.193 0.000 1.158 386 A CA 1.349 53.102 52.037 -0.475 0.000 0.742 386 A CB -1.260 17.542 19.000 -0.331 0.000 0.790 386 A HN 0.541 nan 8.150 nan 0.000 0.472 387 T N 0.462 114.940 114.554 -0.127 0.000 2.737 387 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 387 T C 0.991 175.589 174.700 -0.170 0.000 1.040 387 T CA 1.411 63.514 62.100 0.006 0.000 1.142 387 T CB -0.265 68.628 68.868 0.042 0.000 0.861 387 T HN 0.506 nan 8.240 nan 0.000 0.456 388 K N 2.542 122.812 120.400 -0.218 0.000 2.187 388 K HA 0.105 4.425 4.320 -0.000 0.000 0.242 388 K C 1.312 177.707 176.600 -0.341 0.000 1.179 388 K CA -0.250 55.793 56.287 -0.406 0.000 1.097 388 K CB -0.010 32.366 32.500 -0.207 0.000 1.634 388 K HN 0.666 nan 8.250 nan 0.000 0.335 389 H N 0.312 119.258 119.070 -0.207 0.000 2.457 389 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 389 H C 0.823 176.081 175.328 -0.117 0.000 1.064 389 H CA 0.533 56.498 56.048 -0.138 0.000 1.330 389 H CB 0.381 30.080 29.762 -0.105 0.000 1.395 389 H HN 0.403 nan 8.280 nan 0.000 0.541 390 Q N 1.407 121.173 119.800 -0.058 0.000 2.079 390 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 390 Q C 2.504 178.497 176.000 -0.012 0.000 0.974 390 Q CA 0.941 56.754 55.803 0.016 0.000 0.840 390 Q CB -0.346 28.374 28.738 -0.029 0.000 0.898 390 Q HN 0.541 nan 8.270 nan 0.000 0.430 391 R N 1.069 121.532 120.500 -0.061 0.000 2.073 391 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 391 R C 2.035 178.312 176.300 -0.038 0.000 1.134 391 R CA 1.590 57.668 56.100 -0.037 0.000 0.952 391 R CB -0.038 30.231 30.300 -0.052 0.000 0.850 391 R HN 0.116 nan 8.270 nan 0.000 0.433 392 E N 0.274 120.437 120.200 -0.060 0.000 2.114 392 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 392 E C 1.657 178.216 176.600 -0.067 0.000 1.008 392 E CA 1.992 58.347 56.400 -0.075 0.000 0.810 392 E CB -0.005 29.650 29.700 -0.075 0.000 0.739 392 E HN 0.379 nan 8.360 nan 0.000 0.456 393 V N -3.769 116.131 119.914 -0.024 0.000 3.647 393 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 393 V C 1.193 177.311 176.094 0.041 0.000 1.314 393 V CA 0.605 62.898 62.300 -0.013 0.000 1.125 393 V CB 0.022 31.842 31.823 -0.005 0.000 0.907 393 V HN 0.336 nan 8.190 nan 0.000 0.434 394 G N -0.185 108.653 108.800 0.063 0.000 2.154 394 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.186 394 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.186 394 G C 0.497 175.582 174.900 0.307 0.000 1.000 394 G CA 0.365 45.573 45.100 0.180 0.000 0.664 394 G HN 0.460 nan 8.290 nan 0.000 0.513 395 T N 0.360 115.021 114.554 0.180 0.000 2.720 395 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 395 T C 2.495 177.288 174.700 0.155 0.000 1.037 395 T CA 2.265 64.462 62.100 0.163 0.000 1.144 395 T CB -0.354 68.559 68.868 0.074 0.000 0.864 395 T HN 0.931 nan 8.240 nan 0.000 0.444 396 G N -0.321 108.546 108.800 0.111 0.000 2.421 396 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 396 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 396 G C 1.340 176.283 174.900 0.072 0.000 1.143 396 G CA 0.405 45.549 45.100 0.073 0.000 0.784 396 G HN 0.548 nan 8.290 nan 0.000 0.541 397 Y N 0.742 121.028 120.300 -0.024 0.000 2.163 397 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 397 Y C 2.278 178.063 175.900 -0.192 0.000 1.136 397 Y CA 1.387 59.409 58.100 -0.131 0.000 1.147 397 Y CB -0.297 38.039 38.460 -0.207 0.000 0.987 397 Y HN 0.149 nan 8.280 nan 0.000 0.509 398 F N 0.735 120.668 119.950 -0.027 0.000 2.234 398 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 398 F C 2.109 177.838 175.800 -0.118 0.000 1.087 398 F CA 1.597 59.531 58.000 -0.109 0.000 1.340 398 F CB -0.528 38.477 39.000 0.009 0.000 1.031 398 F HN 0.087 nan 8.300 nan 0.000 0.500 399 D N 0.211 120.649 120.400 0.063 0.000 2.104 399 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 399 D C 2.359 178.623 176.300 -0.060 0.000 0.994 399 D CA 1.551 55.557 54.000 0.010 0.000 0.830 399 D CB -0.599 40.209 40.800 0.014 0.000 0.959 399 D HN 0.232 nan 8.370 nan 0.000 0.452 400 A N 0.353 123.096 122.820 -0.127 0.000 1.969 400 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 400 A C 2.493 179.942 177.584 -0.225 0.000 1.169 400 A CA 1.073 53.012 52.037 -0.163 0.000 0.635 400 A CB -0.576 18.323 19.000 -0.168 0.000 0.810 400 A HN 0.148 nan 8.150 nan 0.000 0.445 401 V N -0.097 119.607 119.914 -0.350 0.000 2.295 401 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 401 V C 2.757 178.777 176.094 -0.123 0.000 1.049 401 V CA 2.353 64.479 62.300 -0.289 0.000 1.024 401 V CB -1.017 30.590 31.823 -0.359 0.000 0.648 401 V HN 0.546 nan 8.190 nan 0.000 0.447 402 S N 0.189 115.850 115.700 -0.064 0.000 2.370 402 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 402 S C 1.919 176.500 174.600 -0.032 0.000 1.033 402 S CA 1.589 59.776 58.200 -0.022 0.000 1.011 402 S CB -0.421 62.782 63.200 0.005 0.000 0.852 402 S HN 0.461 nan 8.310 nan 0.000 0.457 403 L N 1.002 122.199 121.223 -0.044 0.000 2.093 403 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 403 L C 2.788 179.634 176.870 -0.040 0.000 1.085 403 L CA 1.111 55.929 54.840 -0.036 0.000 0.755 403 L CB -0.695 41.342 42.059 -0.037 0.000 0.904 403 L HN 0.327 nan 8.230 nan 0.000 0.435 404 A N 0.369 123.154 122.820 -0.058 0.000 1.902 404 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 404 A C 2.207 179.768 177.584 -0.037 0.000 1.181 404 A CA 1.543 53.548 52.037 -0.052 0.000 0.623 404 A CB -0.650 18.306 19.000 -0.074 0.000 0.818 404 A HN 0.358 nan 8.150 nan 0.000 0.443 405 I N 0.050 120.598 120.570 -0.036 0.000 2.286 405 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 405 I C 2.099 178.207 176.117 -0.015 0.000 1.115 405 I CA 1.743 63.030 61.300 -0.022 0.000 1.392 405 I CB -0.208 37.782 38.000 -0.016 0.000 1.065 405 I HN 0.511 nan 8.210 nan 0.000 0.418 406 T N -2.064 112.480 114.554 -0.016 0.000 3.214 406 T HA 0.358 4.708 4.350 -0.000 0.000 0.264 406 T C 1.227 175.921 174.700 -0.011 0.000 1.012 406 T CA 0.109 62.203 62.100 -0.011 0.000 0.901 406 T CB 0.133 68.996 68.868 -0.009 0.000 1.070 406 T HN 0.467 nan 8.240 nan 0.000 0.561 407 G N 0.953 109.744 108.800 -0.014 0.000 2.390 407 G HA2 0.081 4.041 3.960 -0.000 0.000 0.299 407 G HA3 0.081 4.041 3.960 -0.000 0.000 0.299 407 G C 1.158 176.051 174.900 -0.011 0.000 1.002 407 G CA 0.294 45.386 45.100 -0.012 0.000 0.979 407 G HN 1.814 nan 8.290 nan 0.000 0.513 408 G N -1.884 106.908 108.800 -0.014 0.000 2.184 408 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 408 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 408 G C 0.946 175.841 174.900 -0.009 0.000 0.975 408 G CA 1.196 46.288 45.100 -0.012 0.000 0.642 408 G HN 0.845 nan 8.290 nan 0.000 0.536 409 Q N 0.059 119.854 119.800 -0.008 0.000 2.319 409 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 409 Q C 1.400 177.398 176.000 -0.004 0.000 0.884 409 Q CA 0.671 56.471 55.803 -0.005 0.000 0.938 409 Q CB 0.615 29.351 28.738 -0.004 0.000 1.098 409 Q HN 0.588 nan 8.270 nan 0.000 0.517 410 S N 0.578 116.276 115.700 -0.004 0.000 2.593 410 S HA -0.013 4.457 4.470 -0.000 0.000 0.300 410 S C 1.002 175.601 174.600 -0.001 0.000 1.267 410 S CA 0.014 58.213 58.200 -0.002 0.000 1.065 410 S CB 0.495 63.694 63.200 -0.002 0.000 0.807 410 S HN 0.219 nan 8.310 nan 0.000 0.499 411 S N 2.772 118.472 115.700 0.000 0.000 2.562 411 S HA 0.020 4.490 4.470 -0.000 0.000 0.221 411 S C 1.311 175.912 174.600 0.002 0.000 0.975 411 S CA 0.700 58.901 58.200 0.001 0.000 0.918 411 S CB 0.061 63.262 63.200 0.001 0.000 0.772 411 S HN 0.962 nan 8.310 nan 0.000 0.531 412 T N 0.661 115.217 114.554 0.003 0.000 3.331 412 T HA 0.203 4.553 4.350 -0.000 0.000 0.282 412 T C 0.395 175.098 174.700 0.007 0.000 1.010 412 T CA -0.513 61.589 62.100 0.004 0.000 0.928 412 T CB -0.276 68.593 68.868 0.002 0.000 1.154 412 T HN 0.278 nan 8.240 nan 0.000 0.516 413 T N -1.063 113.496 114.554 0.008 0.000 2.868 413 T HA 0.664 5.014 4.350 -0.000 0.000 0.292 413 T C 1.474 176.182 174.700 0.014 0.000 1.028 413 T CA -0.197 61.910 62.100 0.012 0.000 1.059 413 T CB 1.412 70.285 68.868 0.009 0.000 0.991 413 T HN 0.245 nan 8.240 nan 0.000 0.531 414 A N 1.923 124.754 122.820 0.019 0.000 1.956 414 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 414 A C 2.330 179.924 177.584 0.017 0.000 1.188 414 A CA 0.168 52.216 52.037 0.018 0.000 0.675 414 A CB -0.403 18.611 19.000 0.022 0.000 0.845 414 A HN 0.745 nan 8.150 nan 0.000 0.455 415 M N -0.078 119.533 119.600 0.018 0.000 2.236 415 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 415 M C 2.010 178.318 176.300 0.014 0.000 1.070 415 M CA 1.406 56.714 55.300 0.013 0.000 1.137 415 M CB -1.054 31.554 32.600 0.013 0.000 1.378 415 M HN 0.517 nan 8.290 nan 0.000 0.426 416 K N 0.991 121.399 120.400 0.014 0.000 2.032 416 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 416 K C 0.861 177.472 176.600 0.019 0.000 1.048 416 K CA 1.439 57.736 56.287 0.015 0.000 0.927 416 K CB 0.072 32.579 32.500 0.012 0.000 0.712 416 K HN 0.362 nan 8.250 nan 0.000 0.441 417 E N 1.239 121.450 120.200 0.018 0.000 2.370 417 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 417 E C -0.348 176.268 176.600 0.027 0.000 1.057 417 E CA -0.327 56.086 56.400 0.022 0.000 1.011 417 E CB 0.759 30.470 29.700 0.018 0.000 1.132 417 E HN 0.287 nan 8.360 nan 0.000 0.450 418 S N -0.306 115.410 115.700 0.026 0.000 2.617 418 S HA 0.060 4.530 4.470 -0.000 0.000 0.269 418 S C 1.533 176.163 174.600 0.050 0.000 1.292 418 S CA -0.221 57.996 58.200 0.029 0.000 1.010 418 S CB 1.482 64.689 63.200 0.012 0.000 0.944 418 S HN 0.177 nan 8.310 nan 0.000 0.536 419 T N -1.759 112.835 114.554 0.066 0.000 2.915 419 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 419 T C 1.428 176.229 174.700 0.168 0.000 1.071 419 T CA 1.260 63.432 62.100 0.120 0.000 1.132 419 T CB -0.643 68.312 68.868 0.146 0.000 0.878 419 T HN 0.805 nan 8.240 nan 0.000 0.479 420 E N 1.051 121.269 120.200 0.031 0.000 2.051 420 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 420 E C 2.138 178.794 176.600 0.093 0.000 0.991 420 E CA 1.662 58.013 56.400 -0.081 0.000 0.799 420 E CB -0.412 29.112 29.700 -0.294 0.000 0.748 420 E HN 0.524 nan 8.360 nan 0.000 0.449 421 T N 0.280 114.868 114.554 0.057 0.000 2.788 421 T HA -0.107 4.243 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 1.270 63.410 62.100 0.067 0.000 1.139 421 T CB -0.223 68.668 68.868 0.039 0.000 0.867 421 T HN 0.343 nan 8.240 nan 0.000 0.454 422 A N 0.768 123.650 122.820 0.104 0.000 1.970 422 A HA 0.026 4.345 4.320 -0.000 0.000 0.216 422 A C 2.079 179.725 177.584 0.103 0.000 1.170 422 A CA 0.898 52.989 52.037 0.089 0.000 0.645 422 A CB -0.201 18.842 19.000 0.072 0.000 0.816 422 A HN 0.501 nan 8.150 nan 0.000 0.447 423 Q N -2.366 117.551 119.800 0.195 0.000 2.246 423 Q HA 0.275 4.615 4.340 -0.000 0.000 0.222 423 Q C -0.424 175.535 176.000 -0.069 0.000 0.851 423 Q CA -0.014 55.840 55.803 0.085 0.000 0.945 423 Q CB 0.500 29.303 28.738 0.108 0.000 1.122 423 Q HN 0.697 nan 8.270 nan 0.000 0.508 424 F N 0.767 120.734 119.950 0.029 0.000 2.908 424 F HA 0.284 4.811 4.527 -0.000 0.000 0.328 424 F C 0.884 176.690 175.800 0.009 0.000 1.211 424 F CA -0.638 57.389 58.000 0.045 0.000 1.291 424 F CB 0.259 39.311 39.000 0.087 0.000 0.962 424 F HN -0.173 nan 8.300 nan 0.000 0.505 425 K N 0.000 120.448 120.400 0.081 0.000 2.780 425 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 425 K CA 0.000 56.313 56.287 0.044 0.000 0.838 425 K CB 0.000 32.512 32.500 0.020 0.000 1.064 425 K HN 0.000 nan 8.250 nan 0.000 0.543