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 2d3c_1_C DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.926 123.148 121.223 -0.002 0.000 2.162 4 L HA 0.110 4.486 4.340 0.060 0.000 0.205 4 L C 2.770 179.640 176.870 0.000 0.000 1.086 4 L CA 2.928 57.767 54.840 -0.001 0.000 0.778 4 L CB -0.536 41.521 42.059 -0.004 0.000 0.928 4 L HN 0.965 nan 8.230 nan 0.000 0.446 5 T N -5.077 109.476 114.554 -0.001 0.000 3.055 5 T HA -0.091 4.295 4.350 0.060 0.000 0.265 5 T C 1.514 176.215 174.700 0.002 0.000 1.111 5 T CA 0.810 62.911 62.100 0.000 0.000 1.118 5 T CB -0.358 68.509 68.868 -0.002 0.000 0.909 5 T HN 0.183 nan 8.240 nan 0.000 0.501 6 D N 1.437 121.838 120.400 0.002 0.000 2.144 6 D HA 0.039 4.715 4.640 0.060 0.000 0.200 6 D C 2.024 178.328 176.300 0.006 0.000 0.978 6 D CA 0.808 54.809 54.000 0.003 0.000 0.833 6 D CB -0.131 40.670 40.800 0.002 0.000 0.961 6 D HN 0.410 nan 8.370 nan 0.000 0.470 7 L N 0.114 121.341 121.223 0.007 0.000 2.068 7 L HA -0.070 4.306 4.340 0.060 0.000 0.204 7 L C 2.477 179.356 176.870 0.014 0.000 1.076 7 L CA 0.417 55.263 54.840 0.010 0.000 0.753 7 L CB -0.307 41.757 42.059 0.009 0.000 0.910 7 L HN -0.111 nan 8.230 nan 0.000 0.439 8 V N 0.116 120.038 119.914 0.013 0.000 2.594 8 V HA -0.202 3.954 4.120 0.060 0.000 0.253 8 V C 1.394 177.502 176.094 0.024 0.000 1.069 8 V CA 1.412 63.724 62.300 0.020 0.000 1.082 8 V CB -0.596 31.238 31.823 0.017 0.000 0.680 8 V HN 0.492 nan 8.190 nan 0.000 0.469 9 N N -0.340 118.369 118.700 0.015 0.000 2.214 9 N HA 0.235 5.011 4.740 0.060 0.000 0.214 9 N C 0.299 175.816 175.510 0.012 0.000 1.132 9 N CA -0.055 53.002 53.050 0.012 0.000 0.856 9 N CB 0.296 38.784 38.487 0.002 0.000 1.020 9 N HN 0.374 nan 8.380 nan 0.000 0.509 10 L N 1.615 122.847 121.223 0.015 0.000 2.615 10 L HA -0.082 4.294 4.340 0.060 0.000 0.284 10 L C 0.735 177.616 176.870 0.018 0.000 1.237 10 L CA 0.244 55.093 54.840 0.015 0.000 0.905 10 L CB 0.148 42.217 42.059 0.017 0.000 1.149 10 L HN 0.028 nan 8.230 nan 0.000 0.499 11 N N 3.737 122.446 118.700 0.016 0.000 2.411 11 N HA 0.130 4.906 4.740 0.060 0.000 0.259 11 N C 0.662 176.183 175.510 0.019 0.000 1.103 11 N CA 0.010 53.071 53.050 0.019 0.000 0.954 11 N CB 0.980 39.476 38.487 0.015 0.000 1.085 11 N HN 0.523 nan 8.380 nan 0.000 0.485 12 L N 1.819 123.056 121.223 0.024 0.000 2.179 12 L HA -0.057 4.319 4.340 0.060 0.000 0.208 12 L C 1.890 178.771 176.870 0.018 0.000 1.096 12 L CA 0.403 55.256 54.840 0.022 0.000 0.779 12 L CB -0.247 41.829 42.059 0.027 0.000 0.922 12 L HN 0.499 nan 8.230 nan 0.000 0.443 13 S N 0.246 115.958 115.700 0.019 0.000 2.413 13 S HA -0.234 4.272 4.470 0.060 0.000 0.237 13 S C 1.226 175.833 174.600 0.011 0.000 1.044 13 S CA 1.703 59.912 58.200 0.015 0.000 1.024 13 S CB -0.387 62.823 63.200 0.017 0.000 0.829 13 S HN 0.482 nan 8.310 nan 0.000 0.475 14 D N 0.229 120.636 120.400 0.011 0.000 2.371 14 D HA 0.046 4.722 4.640 0.060 0.000 0.221 14 D C 1.417 177.722 176.300 0.008 0.000 0.986 14 D CA 0.920 54.925 54.000 0.008 0.000 0.899 14 D CB -0.078 40.727 40.800 0.008 0.000 0.902 14 D HN 0.470 nan 8.370 nan 0.000 0.530 15 T N -2.084 112.475 114.554 0.009 0.000 3.168 15 T HA 0.100 4.486 4.350 0.060 0.000 0.261 15 T C 0.829 175.533 174.700 0.007 0.000 0.931 15 T CA 0.171 62.276 62.100 0.008 0.000 0.949 15 T CB 1.022 69.895 68.868 0.009 0.000 1.229 15 T HN 0.218 nan 8.240 nan 0.000 0.504 16 T N -0.454 114.105 114.554 0.009 0.000 2.812 16 T HA 0.518 4.904 4.350 0.060 0.000 0.294 16 T C -0.074 174.630 174.700 0.007 0.000 1.159 16 T CA -0.743 61.362 62.100 0.007 0.000 1.008 16 T CB 2.407 71.279 68.868 0.007 0.000 1.289 16 T HN -0.081 nan 8.240 nan 0.000 0.514 17 E N -0.053 120.149 120.200 0.004 0.000 2.371 17 E HA 0.077 4.463 4.350 0.060 0.000 0.194 17 E C 0.270 176.873 176.600 0.004 0.000 1.012 17 E CA 0.163 56.565 56.400 0.003 0.000 0.860 17 E CB 0.197 29.896 29.700 -0.001 0.000 0.811 17 E HN 0.440 nan 8.360 nan 0.000 0.502 18 K N 0.849 121.252 120.400 0.005 0.000 2.440 18 K HA 0.109 4.465 4.320 0.060 0.000 0.270 18 K C -0.369 176.239 176.600 0.014 0.000 0.980 18 K CA 0.210 56.501 56.287 0.006 0.000 0.953 18 K CB 0.567 33.070 32.500 0.005 0.000 0.925 18 K HN -0.133 nan 8.250 nan 0.000 0.497 19 I N 2.118 122.697 120.570 0.014 0.000 2.689 19 I HA 0.353 4.559 4.170 0.060 0.000 0.299 19 I C -0.670 175.470 176.117 0.037 0.000 1.059 19 I CA -0.585 60.731 61.300 0.027 0.000 1.055 19 I CB 1.881 39.893 38.000 0.020 0.000 1.243 19 I HN 0.428 nan 8.210 nan 0.000 0.425 20 I N 4.743 125.349 120.570 0.059 0.000 2.362 20 I HA 0.635 4.841 4.170 0.060 0.000 0.289 20 I C -0.279 175.904 176.117 0.111 0.000 0.994 20 I CA -0.665 60.684 61.300 0.082 0.000 1.158 20 I CB 1.573 39.629 38.000 0.094 0.000 1.315 20 I HN 0.596 nan 8.210 nan 0.000 0.451 21 A N 5.028 127.930 122.820 0.137 0.000 2.303 21 A HA 0.593 4.949 4.320 0.060 0.000 0.320 21 A C -0.507 177.270 177.584 0.323 0.000 1.192 21 A CA -0.472 51.682 52.037 0.194 0.000 0.821 21 A CB 1.072 20.194 19.000 0.202 0.000 1.188 21 A HN 0.693 nan 8.150 nan 0.000 0.492 22 E N 1.941 122.312 120.200 0.284 0.000 2.063 22 E HA 0.451 4.837 4.350 0.060 0.000 0.265 22 E C -1.715 175.083 176.600 0.330 0.000 0.919 22 E CA -0.199 56.392 56.400 0.319 0.000 0.756 22 E CB 0.150 29.982 29.700 0.219 0.000 1.120 22 E HN 0.489 nan 8.360 nan 0.000 0.414 23 Y N 4.156 124.632 120.300 0.293 0.000 2.393 23 Y HA 0.295 4.882 4.550 0.061 0.000 0.338 23 Y C 0.239 176.305 175.900 0.276 0.000 1.029 23 Y CA -0.413 57.884 58.100 0.329 0.000 1.239 23 Y CB 0.498 39.274 38.460 0.526 0.000 1.170 23 Y HN 0.447 nan 8.280 nan 0.000 0.515 24 I N 4.431 125.135 120.570 0.223 0.000 2.412 24 I HA 0.383 4.589 4.170 0.060 0.000 0.296 24 I C -0.627 175.633 176.117 0.239 0.000 0.987 24 I CA -0.689 60.620 61.300 0.015 0.000 1.180 24 I CB 1.131 38.952 38.000 -0.299 0.000 1.340 24 I HN 0.744 nan 8.210 nan 0.000 0.455 25 W N 5.573 126.802 121.300 -0.118 0.000 3.039 25 W HA 0.805 5.500 4.660 0.060 0.000 0.354 25 W C -2.068 174.317 176.519 -0.223 0.000 1.206 25 W CA -1.024 56.229 57.345 -0.153 0.000 1.134 25 W CB 0.472 29.846 29.460 -0.145 0.000 1.493 25 W HN 0.068 nan 8.180 nan 0.000 0.591 26 I N 2.476 123.025 120.570 -0.036 0.000 2.377 26 I HA 0.581 4.787 4.170 0.060 0.000 0.293 26 I C 0.860 176.953 176.117 -0.040 0.000 0.987 26 I CA -0.655 60.496 61.300 -0.248 0.000 1.185 26 I CB 1.257 38.981 38.000 -0.460 0.000 1.341 26 I HN 0.737 nan 8.210 nan 0.000 0.455 27 G N 2.982 111.712 108.800 -0.117 0.000 2.525 27 G HA2 0.342 4.338 3.960 0.060 0.000 0.287 27 G HA3 0.342 4.338 3.960 0.060 0.000 0.287 27 G C 1.053 175.974 174.900 0.035 0.000 1.350 27 G CA -0.058 45.044 45.100 0.003 0.000 1.039 27 G HN 0.783 nan 8.290 nan 0.000 0.513 28 G N -0.618 108.218 108.800 0.060 0.000 2.462 28 G HA2 -0.178 3.818 3.960 0.060 0.000 0.220 28 G HA3 -0.178 3.818 3.960 0.060 0.000 0.220 28 G C 1.903 176.821 174.900 0.029 0.000 1.121 28 G CA 1.899 47.029 45.100 0.050 0.000 0.758 28 G HN 1.033 nan 8.290 nan 0.000 0.559 29 S N -0.843 114.870 115.700 0.022 0.000 2.558 29 S HA 0.361 4.867 4.470 0.060 0.000 0.217 29 S C 1.949 176.569 174.600 0.034 0.000 0.975 29 S CA 0.948 59.164 58.200 0.027 0.000 0.912 29 S CB -0.027 63.190 63.200 0.029 0.000 0.776 29 S HN 1.521 nan 8.310 nan 0.000 0.526 30 G N 0.803 109.615 108.800 0.019 0.000 2.184 30 G HA2 -0.236 3.760 3.960 0.060 0.000 0.264 30 G HA3 -0.236 3.760 3.960 0.060 0.000 0.264 30 G C 0.585 175.533 174.900 0.080 0.000 0.975 30 G CA 0.706 45.823 45.100 0.029 0.000 0.642 30 G HN 0.484 nan 8.290 nan 0.000 0.536 31 M N 0.949 120.595 119.600 0.077 0.000 2.268 31 M HA 0.215 4.731 4.480 0.060 0.000 0.355 31 M C -0.210 176.158 176.300 0.112 0.000 0.938 31 M CA 0.311 55.703 55.300 0.153 0.000 1.025 31 M CB 0.481 33.159 32.600 0.129 0.000 1.773 31 M HN 0.435 nan 8.290 nan 0.000 0.613 32 D N 1.642 122.050 120.400 0.014 0.000 2.349 32 D HA 0.352 5.029 4.640 0.060 0.000 0.232 32 D C -0.398 175.828 176.300 -0.123 0.000 1.071 32 D CA -0.264 53.721 54.000 -0.025 0.000 0.832 32 D CB 1.604 42.378 40.800 -0.043 0.000 1.086 32 D HN 0.144 nan 8.370 nan 0.000 0.504 33 L N 2.151 123.327 121.223 -0.079 0.000 2.397 33 L HA 0.341 4.717 4.340 0.060 0.000 0.271 33 L C 0.873 177.555 176.870 -0.313 0.000 1.148 33 L CA -0.314 54.430 54.840 -0.160 0.000 0.825 33 L CB 0.566 42.668 42.059 0.071 0.000 1.117 33 L HN 0.180 nan 8.230 nan 0.000 0.456 34 R N 1.811 121.910 120.500 -0.669 0.000 2.744 34 R HA 0.694 5.070 4.340 0.060 0.000 0.279 34 R C -1.107 174.517 176.300 -1.127 0.000 0.977 34 R CA -0.739 54.772 56.100 -0.982 0.000 0.906 34 R CB 2.154 31.515 30.300 -1.564 0.000 1.197 34 R HN 0.734 nan 8.270 nan 0.000 0.463 35 S N 0.338 115.633 115.700 -0.675 0.000 2.537 35 S HA 0.690 5.196 4.470 0.060 0.000 0.270 35 S C -1.056 173.550 174.600 0.010 0.000 1.142 35 S CA -0.991 57.058 58.200 -0.252 0.000 0.870 35 S CB 2.581 65.795 63.200 0.023 0.000 1.112 35 S HN 0.657 nan 8.310 nan 0.000 0.466 36 K N 0.370 120.929 120.400 0.266 0.000 2.495 36 K HA 0.917 5.273 4.320 0.060 0.000 0.268 36 K C -1.122 175.727 176.600 0.414 0.000 1.008 36 K CA -1.209 55.237 56.287 0.266 0.000 0.882 36 K CB 1.857 34.459 32.500 0.170 0.000 1.443 36 K HN 0.954 nan 8.250 nan 0.000 0.447 37 A N 1.174 124.225 122.820 0.385 0.000 2.374 37 A HA 0.766 5.122 4.320 0.060 0.000 0.317 37 A C -1.077 176.716 177.584 0.348 0.000 1.094 37 A CA -1.020 51.243 52.037 0.377 0.000 0.765 37 A CB 1.178 20.323 19.000 0.242 0.000 1.268 37 A HN 0.883 nan 8.150 nan 0.000 0.438 38 R N 0.180 120.773 120.500 0.154 0.000 2.808 38 R HA 0.742 5.118 4.340 0.060 0.000 0.272 38 R C -1.312 174.961 176.300 -0.044 0.000 0.995 38 R CA -0.528 55.526 56.100 -0.076 0.000 0.917 38 R CB 1.266 31.177 30.300 -0.650 0.000 1.217 38 R HN 0.454 nan 8.270 nan 0.000 0.471 39 T N 2.852 117.371 114.554 -0.058 0.000 2.856 39 T HA 0.412 4.798 4.350 0.060 0.000 0.292 39 T C 0.062 174.722 174.700 -0.066 0.000 0.980 39 T CA -0.522 61.559 62.100 -0.032 0.000 1.091 39 T CB 0.627 69.485 68.868 -0.016 0.000 0.936 39 T HN 0.286 nan 8.240 nan 0.000 0.503 40 L N 4.095 125.296 121.223 -0.036 0.000 2.341 40 L HA 0.388 4.764 4.340 0.060 0.000 0.267 40 L C -1.719 175.135 176.870 -0.026 0.000 1.009 40 L CA -2.661 52.153 54.840 -0.042 0.000 0.819 40 L CB 2.334 44.377 42.059 -0.026 0.000 1.323 40 L HN 0.356 nan 8.230 nan 0.000 0.425 41 P HA 0.032 nan 4.420 nan 0.000 0.222 41 P C 0.291 177.582 177.300 -0.014 0.000 1.153 41 P CA 0.449 63.537 63.100 -0.021 0.000 0.798 41 P CB 0.416 32.102 31.700 -0.024 0.000 0.796 42 G N -1.502 107.290 108.800 -0.014 0.000 2.649 42 G HA2 0.503 4.499 3.960 0.060 0.000 0.290 42 G HA3 0.503 4.499 3.960 0.060 0.000 0.290 42 G C -3.271 171.624 174.900 -0.010 0.000 1.426 42 G CA -1.341 43.753 45.100 -0.010 0.000 0.794 42 G HN -0.329 nan 8.290 nan 0.000 0.483 43 P HA 0.359 nan 4.420 nan 0.000 0.266 43 P C -0.581 176.708 177.300 -0.018 0.000 1.193 43 P CA -0.154 62.939 63.100 -0.011 0.000 0.770 43 P CB 1.105 32.797 31.700 -0.012 0.000 0.836 44 V N 2.009 121.909 119.914 -0.023 0.000 2.760 44 V HA 0.323 4.479 4.120 0.060 0.000 0.309 44 V C 0.688 176.754 176.094 -0.045 0.000 1.077 44 V CA -0.336 61.945 62.300 -0.033 0.000 0.910 44 V CB 2.060 33.864 31.823 -0.032 0.000 1.008 44 V HN 0.643 nan 8.190 nan 0.000 0.424 45 T N -0.723 113.801 114.554 -0.051 0.000 2.975 45 T HA 0.174 4.560 4.350 0.060 0.000 0.257 45 T C 0.062 174.716 174.700 -0.076 0.000 1.003 45 T CA 0.015 62.075 62.100 -0.067 0.000 0.932 45 T CB 0.266 69.098 68.868 -0.061 0.000 1.087 45 T HN 0.635 nan 8.240 nan 0.000 0.512 46 D N 1.758 122.120 120.400 -0.063 0.000 2.344 46 D HA 0.400 5.076 4.640 0.060 0.000 0.239 46 D C -1.885 174.377 176.300 -0.063 0.000 1.064 46 D CA -2.489 51.474 54.000 -0.063 0.000 0.829 46 D CB 2.101 42.872 40.800 -0.048 0.000 1.129 46 D HN -0.239 nan 8.370 nan 0.000 0.506 47 P HA -0.200 nan 4.420 nan 0.000 0.216 47 P C 0.960 178.233 177.300 -0.045 0.000 1.154 47 P CA 1.285 64.347 63.100 -0.064 0.000 0.865 47 P CB 0.037 31.703 31.700 -0.056 0.000 0.789 48 S N -1.527 114.148 115.700 -0.042 0.000 2.555 48 S HA 0.014 4.520 4.470 0.060 0.000 0.230 48 S C 1.412 175.986 174.600 -0.044 0.000 0.978 48 S CA 0.595 58.768 58.200 -0.044 0.000 0.934 48 S CB -0.645 62.530 63.200 -0.043 0.000 0.766 48 S HN 0.240 nan 8.310 nan 0.000 0.533 49 K N 0.452 120.828 120.400 -0.040 0.000 2.374 49 K HA 0.344 4.700 4.320 0.060 0.000 0.196 49 K C -0.196 176.387 176.600 -0.029 0.000 1.023 49 K CA -0.070 56.196 56.287 -0.035 0.000 1.103 49 K CB 0.130 32.609 32.500 -0.035 0.000 0.848 49 K HN 0.367 nan 8.250 nan 0.000 0.528 50 L N 3.351 124.559 121.223 -0.024 0.000 2.312 50 L HA 0.265 4.641 4.340 0.060 0.000 0.281 50 L C -2.004 174.882 176.870 0.026 0.000 1.070 50 L CA -2.196 52.646 54.840 0.003 0.000 0.805 50 L CB 0.649 42.704 42.059 -0.005 0.000 1.174 50 L HN -0.063 nan 8.230 nan 0.000 0.434 51 P HA 0.122 nan 4.420 nan 0.000 0.271 51 P C -0.917 176.457 177.300 0.123 0.000 1.218 51 P CA -0.351 62.765 63.100 0.025 0.000 0.780 51 P CB 0.800 32.475 31.700 -0.042 0.000 0.901 52 K N 0.766 121.228 120.400 0.103 0.000 2.149 52 K HA 0.350 4.707 4.320 0.060 0.000 0.245 52 K C -0.299 176.475 176.600 0.290 0.000 1.024 52 K CA 0.081 56.496 56.287 0.214 0.000 0.899 52 K CB 0.388 32.957 32.500 0.114 0.000 1.038 52 K HN 0.476 nan 8.250 nan 0.000 0.496 53 W N 0.452 121.805 121.300 0.088 0.000 2.961 53 W HA 0.287 4.982 4.660 0.059 0.000 0.368 53 W C -1.527 174.965 176.519 -0.045 0.000 1.213 53 W CA -0.711 56.606 57.345 -0.047 0.000 1.173 53 W CB 0.926 30.227 29.460 -0.265 0.000 1.487 53 W HN 0.782 nan 8.180 nan 0.000 0.585 54 N N 0.927 119.518 118.700 -0.182 0.000 2.647 54 N HA 0.602 5.378 4.740 0.060 0.000 0.266 54 N C -1.670 173.492 175.510 -0.580 0.000 1.373 54 N CA -0.392 52.445 53.050 -0.355 0.000 0.807 54 N CB 3.086 41.431 38.487 -0.237 0.000 1.513 54 N HN 0.440 nan 8.380 nan 0.000 0.505 55 Y N -2.480 117.485 120.300 -0.560 0.000 2.705 55 Y HA 0.442 5.028 4.550 0.060 0.000 0.332 55 Y C -1.400 174.321 175.900 -0.300 0.000 1.221 55 Y CA -1.172 56.613 58.100 -0.525 0.000 1.059 55 Y CB 0.608 38.628 38.460 -0.734 0.000 1.298 55 Y HN 0.399 nan 8.280 nan 0.000 0.459 56 D N 0.918 121.360 120.400 0.071 0.000 2.470 56 D HA 0.195 4.872 4.640 0.060 0.000 0.226 56 D C 1.246 177.629 176.300 0.138 0.000 1.196 56 D CA 0.603 54.616 54.000 0.021 0.000 0.979 56 D CB 0.768 41.596 40.800 0.047 0.000 1.059 56 D HN 0.936 nan 8.370 nan 0.000 0.515 57 G N 2.172 110.906 108.800 -0.109 0.000 2.462 57 G HA2 -0.297 3.699 3.960 0.060 0.000 0.220 57 G HA3 -0.297 3.699 3.960 0.060 0.000 0.220 57 G C 1.495 176.434 174.900 0.064 0.000 1.121 57 G CA 1.055 46.163 45.100 0.013 0.000 0.758 57 G HN 0.542 nan 8.290 nan 0.000 0.559 58 S N -0.122 115.589 115.700 0.018 0.000 2.474 58 S HA 0.022 4.528 4.470 0.060 0.000 0.235 58 S C 2.043 176.673 174.600 0.049 0.000 0.997 58 S CA 1.546 59.758 58.200 0.021 0.000 0.949 58 S CB -0.131 63.068 63.200 -0.001 0.000 0.766 58 S HN 0.132 nan 8.310 nan 0.000 0.517 59 S N 0.876 116.627 115.700 0.085 0.000 2.556 59 S HA 0.156 4.662 4.470 0.060 0.000 0.216 59 S C 1.158 175.820 174.600 0.103 0.000 0.970 59 S CA 0.467 58.717 58.200 0.084 0.000 0.912 59 S CB 0.463 63.710 63.200 0.079 0.000 0.790 59 S HN 0.895 nan 8.310 nan 0.000 0.504 60 T N -2.055 112.588 114.554 0.148 0.000 3.145 60 T HA 0.435 4.821 4.350 0.060 0.000 0.281 60 T C 1.096 175.864 174.700 0.113 0.000 1.003 60 T CA 0.304 62.492 62.100 0.147 0.000 0.901 60 T CB 0.368 69.395 68.868 0.265 0.000 1.112 60 T HN 0.323 nan 8.240 nan 0.000 0.535 61 G N 1.732 110.582 108.800 0.083 0.000 2.295 61 G HA2 -0.271 3.725 3.960 0.060 0.000 0.287 61 G HA3 -0.271 3.725 3.960 0.060 0.000 0.287 61 G C 0.274 175.206 174.900 0.054 0.000 1.055 61 G CA 0.596 45.729 45.100 0.055 0.000 0.922 61 G HN 0.607 nan 8.290 nan 0.000 0.503 62 Q N -1.441 118.396 119.800 0.063 0.000 2.179 62 Q HA 0.588 4.964 4.340 0.060 0.000 0.244 62 Q C 0.800 176.791 176.000 -0.015 0.000 0.808 62 Q CA 0.681 56.507 55.803 0.039 0.000 0.955 62 Q CB 1.275 30.071 28.738 0.097 0.000 1.141 62 Q HN 1.142 nan 8.270 nan 0.000 0.485 63 A N 1.346 124.155 122.820 -0.018 0.000 2.606 63 A HA 0.680 5.036 4.320 0.060 0.000 0.293 63 A C -2.840 174.726 177.584 -0.029 0.000 1.082 63 A CA -1.290 50.719 52.037 -0.046 0.000 0.685 63 A CB 1.096 20.040 19.000 -0.095 0.000 1.284 63 A HN -0.149 nan 8.150 nan 0.000 0.408 64 P HA 0.279 nan 4.420 nan 0.000 0.276 64 P C 1.022 178.305 177.300 -0.028 0.000 1.252 64 P CA 0.351 63.436 63.100 -0.025 0.000 0.802 64 P CB 0.850 32.535 31.700 -0.024 0.000 1.035 65 G N 1.384 110.172 108.800 -0.019 0.000 2.422 65 G HA2 -0.241 3.755 3.960 0.060 0.000 0.218 65 G HA3 -0.241 3.755 3.960 0.060 0.000 0.218 65 G C 0.896 175.781 174.900 -0.024 0.000 1.146 65 G CA 0.676 45.764 45.100 -0.019 0.000 0.769 65 G HN 0.526 nan 8.290 nan 0.000 0.547 66 E N -0.149 120.037 120.200 -0.024 0.000 2.371 66 E HA 0.110 4.496 4.350 0.060 0.000 0.194 66 E C 0.474 177.055 176.600 -0.032 0.000 1.012 66 E CA 0.660 57.045 56.400 -0.024 0.000 0.860 66 E CB 0.292 29.980 29.700 -0.019 0.000 0.811 66 E HN 0.330 nan 8.360 nan 0.000 0.502 67 D N -0.305 120.071 120.400 -0.039 0.000 2.739 67 D HA 0.091 4.767 4.640 0.060 0.000 0.335 67 D C 0.433 176.690 176.300 -0.071 0.000 1.216 67 D CA -0.021 53.949 54.000 -0.051 0.000 0.808 67 D CB 0.026 40.798 40.800 -0.046 0.000 1.121 67 D HN -0.020 nan 8.370 nan 0.000 0.499 68 S N -0.234 115.420 115.700 -0.076 0.000 2.489 68 S HA 0.036 4.542 4.470 0.060 0.000 0.228 68 S C 0.742 175.244 174.600 -0.163 0.000 0.995 68 S CA 0.053 58.194 58.200 -0.097 0.000 0.934 68 S CB -0.106 63.051 63.200 -0.072 0.000 0.771 68 S HN 0.288 nan 8.310 nan 0.000 0.522 69 E N 1.185 121.285 120.200 -0.166 0.000 2.316 69 E HA 0.419 4.805 4.350 0.060 0.000 0.275 69 E C -1.200 175.216 176.600 -0.306 0.000 1.029 69 E CA -0.277 55.982 56.400 -0.234 0.000 0.871 69 E CB 1.388 30.991 29.700 -0.162 0.000 1.022 69 E HN 0.144 nan 8.360 nan 0.000 0.418 70 V N 4.677 124.281 119.914 -0.517 0.000 2.735 70 V HA 0.343 4.500 4.120 0.060 0.000 0.310 70 V C -0.263 175.506 176.094 -0.542 0.000 1.061 70 V CA -0.923 61.029 62.300 -0.580 0.000 0.913 70 V CB 1.824 33.123 31.823 -0.873 0.000 1.005 70 V HN 0.532 nan 8.190 nan 0.000 0.428 71 I N 4.537 124.947 120.570 -0.267 0.000 2.437 71 I HA 0.496 4.703 4.170 0.060 0.000 0.298 71 I C -0.380 175.762 176.117 0.041 0.000 0.984 71 I CA -0.501 60.762 61.300 -0.062 0.000 1.214 71 I CB 1.614 39.673 38.000 0.100 0.000 1.365 71 I HN 0.399 nan 8.210 nan 0.000 0.469 72 L N 5.902 127.236 121.223 0.184 0.000 2.305 72 L HA 0.379 4.755 4.340 0.060 0.000 0.284 72 L C -1.080 176.122 176.870 0.553 0.000 1.013 72 L CA -0.738 54.284 54.840 0.304 0.000 0.819 72 L CB 1.077 43.316 42.059 0.299 0.000 1.227 72 L HN 0.314 nan 8.230 nan 0.000 0.417 73 Y N 3.350 123.814 120.300 0.273 0.000 2.353 73 Y HA 0.384 4.970 4.550 0.059 0.000 0.340 73 Y C -2.131 173.877 175.900 0.181 0.000 0.972 73 Y CA -3.691 54.541 58.100 0.220 0.000 1.157 73 Y CB 0.909 39.514 38.460 0.241 0.000 1.157 73 Y HN 0.351 nan 8.280 nan 0.000 0.495 74 P HA 0.093 nan 4.420 nan 0.000 0.267 74 P C 0.155 177.519 177.300 0.107 0.000 1.205 74 P CA 0.175 63.333 63.100 0.097 0.000 0.765 74 P CB 1.014 32.713 31.700 -0.001 0.000 0.828 75 Q N 1.283 121.138 119.800 0.093 0.000 2.384 75 Q HA 0.365 4.742 4.340 0.060 0.000 0.264 75 Q C 0.176 176.197 176.000 0.034 0.000 0.825 75 Q CA 0.430 56.291 55.803 0.096 0.000 0.984 75 Q CB 0.935 29.765 28.738 0.154 0.000 1.183 75 Q HN 0.502 nan 8.270 nan 0.000 0.537 76 A N 0.795 123.620 122.820 0.008 0.000 2.486 76 A HA 0.713 5.069 4.320 0.060 0.000 0.300 76 A C -1.142 176.290 177.584 -0.253 0.000 1.048 76 A CA -0.522 51.436 52.037 -0.132 0.000 0.696 76 A CB 1.233 20.201 19.000 -0.055 0.000 1.278 76 A HN 0.121 nan 8.150 nan 0.000 0.405 77 I N 1.507 121.794 120.570 -0.473 0.000 2.412 77 I HA 0.629 4.835 4.170 0.060 0.000 0.296 77 I C -1.178 174.474 176.117 -0.775 0.000 0.987 77 I CA -0.385 60.679 61.300 -0.393 0.000 1.180 77 I CB 1.532 39.391 38.000 -0.236 0.000 1.340 77 I HN 0.625 nan 8.210 nan 0.000 0.455 78 F N 3.406 123.338 119.950 -0.030 0.000 2.613 78 F HA 0.441 5.003 4.527 0.057 0.000 0.310 78 F C -0.187 175.599 175.800 -0.022 0.000 1.085 78 F CA -1.056 56.925 58.000 -0.032 0.000 0.945 78 F CB 1.386 40.377 39.000 -0.016 0.000 1.298 78 F HN 0.175 nan 8.300 nan 0.000 0.455 79 K N 0.835 121.322 120.400 0.146 0.000 2.326 79 K HA 0.125 4.481 4.320 0.060 0.000 0.275 79 K C -0.740 175.986 176.600 0.211 0.000 1.018 79 K CA -0.420 55.919 56.287 0.087 0.000 0.962 79 K CB 0.419 32.829 32.500 -0.151 0.000 0.953 79 K HN 0.436 nan 8.250 nan 0.000 0.475 80 D N 4.084 124.621 120.400 0.228 0.000 2.336 80 D HA 0.058 4.734 4.640 0.060 0.000 0.249 80 D C -1.639 174.756 176.300 0.159 0.000 1.213 80 D CA -2.343 51.785 54.000 0.215 0.000 0.870 80 D CB 1.181 42.118 40.800 0.228 0.000 1.076 80 D HN 0.235 nan 8.370 nan 0.000 0.483 81 P HA -0.027 nan 4.420 nan 0.000 0.231 81 P C 1.137 178.109 177.300 -0.546 0.000 1.168 81 P CA 0.481 63.300 63.100 -0.469 0.000 0.779 81 P CB 0.113 31.446 31.700 -0.612 0.000 0.844 82 F N 0.778 120.713 119.950 -0.025 0.000 2.123 82 F HA 0.140 4.704 4.527 0.062 0.000 0.289 82 F C 2.759 178.548 175.800 -0.019 0.000 1.099 82 F CA 0.816 58.797 58.000 -0.030 0.000 1.234 82 F CB -0.864 38.141 39.000 0.008 0.000 1.034 82 F HN -0.308 nan 8.300 nan 0.000 0.479 83 R N 0.117 120.746 120.500 0.215 0.000 2.193 83 R HA 0.080 4.456 4.340 0.060 0.000 0.213 83 R C 0.641 176.991 176.300 0.083 0.000 1.055 83 R CA 0.213 56.395 56.100 0.136 0.000 0.995 83 R CB -0.136 30.253 30.300 0.149 0.000 0.893 83 R HN 0.206 nan 8.270 nan 0.000 0.459 84 R N -1.861 118.679 120.500 0.067 0.000 3.724 84 R HA -0.288 4.088 4.340 0.060 0.000 0.526 84 R C 0.964 177.341 176.300 0.129 0.000 0.241 84 R CA 0.908 57.053 56.100 0.076 0.000 1.638 84 R CB -1.483 28.793 30.300 -0.039 0.000 0.980 84 R HN 0.456 nan 8.270 nan 0.000 0.575 85 G N -0.292 108.583 108.800 0.126 0.000 2.672 85 G HA2 -0.410 3.586 3.960 0.060 0.000 0.324 85 G HA3 -0.410 3.586 3.960 0.060 0.000 0.324 85 G C 0.288 175.247 174.900 0.098 0.000 1.286 85 G CA 0.845 46.005 45.100 0.099 0.000 1.004 85 G HN 0.667 nan 8.290 nan 0.000 0.548 86 N N 2.358 121.098 118.700 0.066 0.000 2.270 86 N HA 0.062 4.838 4.740 0.060 0.000 0.198 86 N C 0.442 175.985 175.510 0.056 0.000 1.117 86 N CA 0.091 53.169 53.050 0.047 0.000 0.845 86 N CB -0.127 38.375 38.487 0.025 0.000 0.980 86 N HN 0.489 nan 8.380 nan 0.000 0.486 87 N N 1.475 120.225 118.700 0.083 0.000 2.444 87 N HA 0.229 5.005 4.740 0.060 0.000 0.255 87 N C 0.355 175.930 175.510 0.108 0.000 1.255 87 N CA 0.133 53.239 53.050 0.093 0.000 0.933 87 N CB 1.486 40.038 38.487 0.109 0.000 1.143 87 N HN 0.172 nan 8.380 nan 0.000 0.453 88 I N -2.498 118.135 120.570 0.106 0.000 2.865 88 I HA 0.516 4.722 4.170 0.060 0.000 0.302 88 I C -1.040 175.151 176.117 0.123 0.000 1.140 88 I CA -1.098 60.261 61.300 0.098 0.000 1.021 88 I CB 1.658 39.681 38.000 0.040 0.000 1.233 88 I HN 0.133 nan 8.210 nan 0.000 0.427 89 L N 4.341 125.649 121.223 0.142 0.000 2.322 89 L HA 0.714 5.090 4.340 0.060 0.000 0.279 89 L C -0.736 176.191 176.870 0.096 0.000 1.036 89 L CA -1.113 53.804 54.840 0.129 0.000 0.807 89 L CB 1.930 44.087 42.059 0.163 0.000 1.226 89 L HN 0.399 nan 8.230 nan 0.000 0.433 90 V N 3.379 123.297 119.914 0.006 0.000 2.447 90 V HA 0.298 4.454 4.120 0.060 0.000 0.292 90 V C -0.063 176.027 176.094 -0.007 0.000 1.021 90 V CA -0.416 61.835 62.300 -0.082 0.000 0.850 90 V CB 1.608 33.191 31.823 -0.400 0.000 1.005 90 V HN 0.682 nan 8.190 nan 0.000 0.426 91 M N 4.989 124.654 119.600 0.108 0.000 2.235 91 M HA 0.524 5.040 4.480 0.060 0.000 0.351 91 M C -0.439 175.948 176.300 0.145 0.000 1.178 91 M CA 0.462 55.854 55.300 0.153 0.000 1.143 91 M CB 0.558 33.324 32.600 0.278 0.000 1.530 91 M HN 0.727 nan 8.290 nan 0.000 0.461 92 C N 2.326 121.731 119.300 0.175 0.000 2.973 92 C HA 0.765 5.261 4.460 0.060 0.000 0.329 92 C C -0.706 174.388 174.990 0.173 0.000 1.327 92 C CA -0.680 58.464 59.018 0.209 0.000 1.632 92 C CB 2.379 30.291 27.740 0.287 0.000 2.098 92 C HN 0.818 nan 8.230 nan 0.000 0.469 93 D N -0.396 120.107 120.400 0.172 0.000 2.738 93 D HA 0.563 5.239 4.640 0.060 0.000 0.237 93 D C -1.403 174.821 176.300 -0.127 0.000 1.123 93 D CA -0.062 53.959 54.000 0.035 0.000 0.856 93 D CB 1.758 42.689 40.800 0.220 0.000 1.552 93 D HN 0.606 nan 8.370 nan 0.000 0.480 94 C N 2.895 121.922 119.300 -0.454 0.000 2.379 94 C HA 0.673 5.169 4.460 0.060 0.000 0.323 94 C C -0.878 173.572 174.990 -0.899 0.000 1.262 94 C CA -0.536 58.197 59.018 -0.476 0.000 1.581 94 C CB -0.504 27.109 27.740 -0.211 0.000 2.221 94 C HN 0.474 nan 8.230 nan 0.000 0.497 95 Y N 0.333 120.418 120.300 -0.358 0.000 2.553 95 Y HA 0.513 5.099 4.550 0.060 0.000 0.347 95 Y C 0.831 176.574 175.900 -0.261 0.000 1.019 95 Y CA -0.704 57.169 58.100 -0.379 0.000 1.032 95 Y CB 1.435 39.530 38.460 -0.607 0.000 1.284 95 Y HN 0.691 nan 8.280 nan 0.000 0.466 96 T N -1.552 112.974 114.554 -0.047 0.000 2.766 96 T HA 0.152 4.538 4.350 0.060 0.000 0.295 96 T C -2.054 172.631 174.700 -0.025 0.000 1.024 96 T CA -1.418 60.645 62.100 -0.063 0.000 1.018 96 T CB 0.941 69.773 68.868 -0.060 0.000 1.002 96 T HN 0.386 nan 8.240 nan 0.000 0.532 97 P HA 0.132 nan 4.420 nan 0.000 0.226 97 P C 1.113 178.413 177.300 -0.000 0.000 1.153 97 P CA 0.725 63.816 63.100 -0.016 0.000 0.777 97 P CB -0.267 31.413 31.700 -0.033 0.000 0.794 98 A N -0.500 122.314 122.820 -0.010 0.000 2.235 98 A HA 0.409 4.765 4.320 0.060 0.000 0.208 98 A C 1.667 179.251 177.584 -0.001 0.000 1.172 98 A CA 0.707 52.740 52.037 -0.007 0.000 0.786 98 A CB -1.409 17.582 19.000 -0.016 0.000 0.804 98 A HN 0.244 nan 8.150 nan 0.000 0.479 99 G N -0.587 108.219 108.800 0.010 0.000 2.143 99 G HA2 -0.204 3.793 3.960 0.060 0.000 0.248 99 G HA3 -0.204 3.793 3.960 0.060 0.000 0.248 99 G C -0.242 174.652 174.900 -0.010 0.000 0.991 99 G CA 0.247 45.344 45.100 -0.006 0.000 0.689 99 G HN 0.507 nan 8.290 nan 0.000 0.522 100 E N 1.236 121.437 120.200 0.001 0.000 2.259 100 E HA 0.330 4.716 4.350 0.060 0.000 0.281 100 E C -2.223 174.352 176.600 -0.041 0.000 1.027 100 E CA -1.862 54.510 56.400 -0.046 0.000 0.838 100 E CB 1.537 31.199 29.700 -0.065 0.000 1.066 100 E HN 0.274 nan 8.360 nan 0.000 0.401 101 P HA 0.115 nan 4.420 nan 0.000 0.276 101 P C 0.248 177.344 177.300 -0.340 0.000 1.235 101 P CA -0.217 62.579 63.100 -0.506 0.000 0.772 101 P CB 0.363 31.633 31.700 -0.717 0.000 0.871 102 I N 1.922 122.287 120.570 -0.341 0.000 3.004 102 I HA 0.225 4.431 4.170 0.060 0.000 0.287 102 I C -1.488 174.536 176.117 -0.155 0.000 1.144 102 I CA -2.218 58.961 61.300 -0.202 0.000 1.353 102 I CB -0.515 37.383 38.000 -0.170 0.000 1.417 102 I HN 0.108 nan 8.210 nan 0.000 0.602 103 P HA -0.137 nan 4.420 nan 0.000 0.219 103 P C 1.077 178.351 177.300 -0.044 0.000 1.146 103 P CA 1.605 64.672 63.100 -0.056 0.000 0.808 103 P CB -0.169 31.511 31.700 -0.034 0.000 0.779 104 T N -5.394 109.129 114.554 -0.052 0.000 3.107 104 T HA 0.027 4.413 4.350 0.060 0.000 0.249 104 T C 0.633 175.302 174.700 -0.051 0.000 1.096 104 T CA -0.336 61.746 62.100 -0.030 0.000 1.012 104 T CB -1.004 67.857 68.868 -0.012 0.000 0.977 104 T HN 0.102 nan 8.240 nan 0.000 0.527 105 N N 1.628 120.264 118.700 -0.108 0.000 2.402 105 N HA 0.097 4.873 4.740 0.060 0.000 0.252 105 N C 0.822 176.282 175.510 -0.083 0.000 1.118 105 N CA -0.468 52.490 53.050 -0.153 0.000 0.945 105 N CB 0.268 38.562 38.487 -0.322 0.000 1.147 105 N HN 0.011 nan 8.380 nan 0.000 0.495 106 K N 2.709 123.086 120.400 -0.038 0.000 2.358 106 K HA 0.011 4.367 4.320 0.060 0.000 0.200 106 K C 1.382 177.917 176.600 -0.108 0.000 1.030 106 K CA -0.035 56.263 56.287 0.018 0.000 1.097 106 K CB 0.396 32.982 32.500 0.143 0.000 0.862 106 K HN 0.561 nan 8.250 nan 0.000 0.534 107 R N 0.089 120.373 120.500 -0.360 0.000 2.073 107 R HA -0.094 4.283 4.340 0.060 0.000 0.229 107 R C 1.956 178.150 176.300 -0.178 0.000 1.120 107 R CA 0.998 56.705 56.100 -0.656 0.000 0.967 107 R CB -0.196 29.648 30.300 -0.761 0.000 0.862 107 R HN 0.124 nan 8.270 nan 0.000 0.436 108 Y N 1.025 121.222 120.300 -0.171 0.000 2.097 108 Y HA -0.281 4.306 4.550 0.060 0.000 0.282 108 Y C 2.368 178.261 175.900 -0.012 0.000 1.152 108 Y CA 2.372 60.447 58.100 -0.043 0.000 1.136 108 Y CB -0.175 38.263 38.460 -0.036 0.000 0.975 108 Y HN 0.096 nan 8.280 nan 0.000 0.498 109 S N 0.382 116.123 115.700 0.067 0.000 2.359 109 S HA -0.283 4.223 4.470 0.060 0.000 0.224 109 S C 2.198 176.759 174.600 -0.065 0.000 1.035 109 S CA 1.204 59.396 58.200 -0.013 0.000 1.018 109 S CB -0.898 62.329 63.200 0.045 0.000 0.876 109 S HN 0.639 nan 8.310 nan 0.000 0.448 110 A N 1.482 124.294 122.820 -0.013 0.000 1.969 110 A HA 0.195 4.551 4.320 0.060 0.000 0.218 110 A C 2.349 180.014 177.584 0.134 0.000 1.169 110 A CA 1.559 53.630 52.037 0.056 0.000 0.635 110 A CB -0.996 18.134 19.000 0.216 0.000 0.810 110 A HN 0.517 nan 8.150 nan 0.000 0.445 111 A N -0.199 122.658 122.820 0.062 0.000 1.902 111 A HA -0.145 4.211 4.320 0.060 0.000 0.217 111 A C 2.140 179.737 177.584 0.022 0.000 1.181 111 A CA 1.698 53.791 52.037 0.092 0.000 0.623 111 A CB -0.415 18.583 19.000 -0.004 0.000 0.818 111 A HN 0.446 nan 8.150 nan 0.000 0.443 112 K N -0.459 119.861 120.400 -0.133 0.000 2.032 112 K HA -0.122 4.234 4.320 0.060 0.000 0.209 112 K C 1.880 178.436 176.600 -0.072 0.000 1.048 112 K CA 1.679 57.885 56.287 -0.135 0.000 0.927 112 K CB -0.420 31.958 32.500 -0.202 0.000 0.712 112 K HN 0.573 nan 8.250 nan 0.000 0.441 113 I N 0.007 120.502 120.570 -0.126 0.000 2.286 113 I HA -0.244 3.962 4.170 0.060 0.000 0.248 113 I C 1.725 177.728 176.117 -0.189 0.000 1.115 113 I CA 1.235 62.413 61.300 -0.204 0.000 1.392 113 I CB -0.199 37.587 38.000 -0.356 0.000 1.065 113 I HN 0.029 nan 8.210 nan 0.000 0.418 114 F N 0.104 120.098 119.950 0.072 0.000 2.710 114 F HA -0.012 4.552 4.527 0.062 0.000 0.298 114 F C 2.502 178.348 175.800 0.077 0.000 1.137 114 F CA 0.471 58.533 58.000 0.103 0.000 1.444 114 F CB -0.470 38.608 39.000 0.130 0.000 1.111 114 F HN -0.080 nan 8.300 nan 0.000 0.580 115 S N -1.026 114.782 115.700 0.180 0.000 2.404 115 S HA -0.077 4.429 4.470 0.060 0.000 0.223 115 S C 1.041 175.691 174.600 0.083 0.000 1.040 115 S CA 0.342 58.611 58.200 0.114 0.000 0.957 115 S CB -0.364 62.874 63.200 0.063 0.000 0.826 115 S HN 0.277 nan 8.310 nan 0.000 0.491 116 S N 3.322 119.055 115.700 0.055 0.000 3.074 116 S HA -0.017 4.489 4.470 0.060 0.000 0.359 116 S C -1.820 172.818 174.600 0.063 0.000 1.207 116 S CA -0.827 57.399 58.200 0.043 0.000 1.061 116 S CB 0.479 63.691 63.200 0.021 0.000 0.769 116 S HN 0.065 nan 8.310 nan 0.000 0.512 117 P HA -0.091 nan 4.420 nan 0.000 0.221 117 P C 1.417 178.754 177.300 0.062 0.000 1.150 117 P CA 0.874 64.009 63.100 0.059 0.000 0.800 117 P CB 0.013 31.739 31.700 0.044 0.000 0.787 118 E N -0.196 120.039 120.200 0.058 0.000 2.274 118 E HA -0.052 4.334 4.350 0.060 0.000 0.194 118 E C 1.669 178.317 176.600 0.079 0.000 0.996 118 E CA 0.914 57.350 56.400 0.059 0.000 0.840 118 E CB -1.154 28.576 29.700 0.049 0.000 0.772 118 E HN 0.102 nan 8.360 nan 0.000 0.491 119 V N 1.968 121.941 119.914 0.097 0.000 2.331 119 V HA -0.076 4.080 4.120 0.060 0.000 0.242 119 V C 2.703 178.898 176.094 0.168 0.000 1.034 119 V CA 1.579 63.963 62.300 0.140 0.000 1.027 119 V CB -0.818 31.085 31.823 0.133 0.000 0.667 119 V HN 0.393 nan 8.190 nan 0.000 0.457 120 A N 0.324 123.241 122.820 0.162 0.000 1.927 120 A HA -0.275 4.081 4.320 0.060 0.000 0.220 120 A C 2.343 179.995 177.584 0.113 0.000 1.185 120 A CA 2.596 54.727 52.037 0.157 0.000 0.639 120 A CB -0.860 18.216 19.000 0.128 0.000 0.820 120 A HN 0.628 nan 8.150 nan 0.000 0.451 121 A N -1.206 121.664 122.820 0.083 0.000 2.015 121 A HA -0.080 4.276 4.320 0.060 0.000 0.219 121 A C 1.909 179.514 177.584 0.035 0.000 1.163 121 A CA 1.454 53.522 52.037 0.053 0.000 0.646 121 A CB -0.296 18.729 19.000 0.041 0.000 0.806 121 A HN 0.478 nan 8.150 nan 0.000 0.448 122 E N -0.443 119.787 120.200 0.049 0.000 2.358 122 E HA -0.065 4.321 4.350 0.060 0.000 0.195 122 E C -0.076 176.514 176.600 -0.017 0.000 1.010 122 E CA 0.258 56.667 56.400 0.015 0.000 0.856 122 E CB -0.146 29.583 29.700 0.048 0.000 0.795 122 E HN 0.673 nan 8.360 nan 0.000 0.504 123 E N 1.193 121.425 120.200 0.053 0.000 2.369 123 E HA -0.157 4.229 4.350 0.060 0.000 0.165 123 E C -2.395 174.229 176.600 0.041 0.000 1.622 123 E CA -0.279 56.166 56.400 0.075 0.000 0.660 123 E CB -0.289 29.427 29.700 0.025 0.000 1.085 123 E HN 0.081 nan 8.360 nan 0.000 0.346 124 P HA 0.157 nan 4.420 nan 0.000 0.274 124 P C -0.604 176.822 177.300 0.209 0.000 1.231 124 P CA -0.013 63.123 63.100 0.059 0.000 0.790 124 P CB 0.431 32.304 31.700 0.288 0.000 0.951 125 W N 1.805 122.889 121.300 -0.361 0.000 2.656 125 W HA 0.418 5.110 4.660 0.053 0.000 0.327 125 W C -0.902 175.391 176.519 -0.377 0.000 1.041 125 W CA -0.023 57.172 57.345 -0.250 0.000 1.229 125 W CB 0.924 30.272 29.460 -0.187 0.000 1.397 125 W HN 0.290 nan 8.180 nan 0.000 0.479 126 Y N 1.225 121.629 120.300 0.173 0.000 2.391 126 Y HA 0.638 5.223 4.550 0.059 0.000 0.341 126 Y C 0.700 176.576 175.900 -0.041 0.000 0.965 126 Y CA -1.326 56.834 58.100 0.099 0.000 1.067 126 Y CB 2.145 40.660 38.460 0.090 0.000 1.199 126 Y HN 0.483 nan 8.280 nan 0.000 0.450 127 G N 3.151 111.995 108.800 0.073 0.000 2.502 127 G HA2 0.552 4.548 3.960 0.060 0.000 0.311 127 G HA3 0.552 4.548 3.960 0.060 0.000 0.311 127 G C -1.499 173.397 174.900 -0.007 0.000 1.270 127 G CA -0.549 44.534 45.100 -0.028 0.000 0.948 127 G HN 0.608 nan 8.290 nan 0.000 0.487 128 I N -0.016 120.532 120.570 -0.036 0.000 2.441 128 I HA 0.591 4.797 4.170 0.060 0.000 0.295 128 I C -0.437 175.596 176.117 -0.141 0.000 0.994 128 I CA -0.925 60.325 61.300 -0.082 0.000 1.144 128 I CB 1.959 39.881 38.000 -0.130 0.000 1.314 128 I HN 0.419 nan 8.210 nan 0.000 0.445 129 E N 5.517 125.623 120.200 -0.157 0.000 2.035 129 E HA 0.225 4.611 4.350 0.060 0.000 0.271 129 E C -1.074 175.313 176.600 -0.356 0.000 0.953 129 E CA -0.584 55.685 56.400 -0.218 0.000 0.777 129 E CB 1.070 30.689 29.700 -0.135 0.000 1.104 129 E HN 0.507 nan 8.360 nan 0.000 0.408 130 Q N 3.204 122.666 119.800 -0.564 0.000 2.337 130 Q HA 0.094 4.470 4.340 0.060 0.000 0.255 130 Q C -0.892 174.885 176.000 -0.372 0.000 0.997 130 Q CA 0.191 55.631 55.803 -0.604 0.000 0.925 130 Q CB 0.544 28.622 28.738 -1.100 0.000 1.212 130 Q HN 0.347 nan 8.270 nan 0.000 0.436 131 E N 3.391 123.487 120.200 -0.174 0.000 2.214 131 E HA 0.473 4.859 4.350 0.060 0.000 0.274 131 E C -1.044 175.627 176.600 0.119 0.000 0.977 131 E CA -0.706 55.641 56.400 -0.089 0.000 0.827 131 E CB 1.125 30.728 29.700 -0.162 0.000 1.130 131 E HN 0.656 nan 8.360 nan 0.000 0.394 132 Y N -2.085 118.191 120.300 -0.039 0.000 2.705 132 Y HA 0.634 5.218 4.550 0.057 0.000 0.332 132 Y C -0.925 174.908 175.900 -0.112 0.000 1.221 132 Y CA -1.182 56.847 58.100 -0.118 0.000 1.059 132 Y CB 1.283 39.607 38.460 -0.227 0.000 1.298 132 Y HN 0.215 nan 8.280 nan 0.000 0.459 133 T N 2.455 116.962 114.554 -0.077 0.000 2.876 133 T HA 0.596 4.982 4.350 0.060 0.000 0.289 133 T C -0.927 173.719 174.700 -0.089 0.000 1.014 133 T CA -0.707 61.306 62.100 -0.144 0.000 0.986 133 T CB 1.523 70.259 68.868 -0.221 0.000 1.021 133 T HN 0.616 nan 8.240 nan 0.000 0.458 134 L N 3.060 124.243 121.223 -0.067 0.000 2.309 134 L HA 0.664 5.040 4.340 0.060 0.000 0.282 134 L C -0.673 176.091 176.870 -0.177 0.000 1.036 134 L CA -0.893 53.913 54.840 -0.057 0.000 0.806 134 L CB 1.063 43.151 42.059 0.049 0.000 1.220 134 L HN 0.368 nan 8.230 nan 0.000 0.429 135 L N 2.522 123.643 121.223 -0.170 0.000 2.388 135 L HA 0.423 4.799 4.340 0.060 0.000 0.264 135 L C -0.587 176.202 176.870 -0.136 0.000 0.998 135 L CA -0.804 53.912 54.840 -0.206 0.000 0.817 135 L CB 2.449 44.388 42.059 -0.200 0.000 1.338 135 L HN 0.582 nan 8.230 nan 0.000 0.414 136 Q N 2.330 122.059 119.800 -0.119 0.000 2.313 136 Q HA 0.122 4.498 4.340 0.060 0.000 0.266 136 Q C -0.257 175.708 176.000 -0.059 0.000 0.989 136 Q CA 0.058 55.820 55.803 -0.069 0.000 0.890 136 Q CB 1.239 29.954 28.738 -0.037 0.000 1.200 136 Q HN 0.278 nan 8.270 nan 0.000 0.396 137 K N 2.567 122.934 120.400 -0.056 0.000 2.527 137 K HA -0.191 4.165 4.320 0.060 0.000 0.278 137 K C -0.305 176.268 176.600 -0.046 0.000 0.981 137 K CA 0.493 56.748 56.287 -0.053 0.000 1.009 137 K CB 0.381 32.851 32.500 -0.050 0.000 0.895 137 K HN 0.677 nan 8.250 nan 0.000 0.493 138 D N 0.239 120.612 120.400 -0.045 0.000 3.164 138 D HA -0.236 4.440 4.640 0.060 0.000 0.194 138 D C 1.135 177.409 176.300 -0.044 0.000 1.437 138 D CA 2.608 56.583 54.000 -0.043 0.000 2.125 138 D CB -1.187 39.589 40.800 -0.041 0.000 1.321 138 D HN 0.810 nan 8.370 nan 0.000 0.465 139 T N -2.242 112.287 114.554 -0.041 0.000 3.035 139 T HA 0.063 4.449 4.350 0.060 0.000 0.259 139 T C 0.874 175.567 174.700 -0.011 0.000 1.078 139 T CA 1.288 63.360 62.100 -0.046 0.000 1.132 139 T CB 0.075 68.912 68.868 -0.051 0.000 0.900 139 T HN 0.198 nan 8.240 nan 0.000 0.480 140 N N 0.083 118.782 118.700 -0.003 0.000 2.776 140 N HA -0.122 4.654 4.740 0.060 0.000 0.250 140 N C -0.879 174.659 175.510 0.047 0.000 1.112 140 N CA 0.671 53.716 53.050 -0.008 0.000 0.733 140 N CB -1.778 36.699 38.487 -0.016 0.000 1.097 140 N HN 0.769 nan 8.380 nan 0.000 0.558 141 W N 0.529 121.675 121.300 -0.258 0.000 2.551 141 W HA 0.394 5.092 4.660 0.062 0.000 0.330 141 W C -2.288 173.948 176.519 -0.472 0.000 1.063 141 W CA -1.919 55.207 57.345 -0.365 0.000 1.222 141 W CB 1.420 30.715 29.460 -0.274 0.000 1.349 141 W HN -0.128 nan 8.180 nan 0.000 0.536 142 P HA -0.056 nan 4.420 nan 0.000 0.265 142 P C 0.020 176.880 177.300 -0.734 0.000 1.193 142 P CA 0.268 62.675 63.100 -1.154 0.000 0.765 142 P CB 0.477 30.789 31.700 -2.313 0.000 0.823 143 L N 3.194 124.178 121.223 -0.399 0.000 2.601 143 L HA -0.025 4.351 4.340 0.060 0.000 0.277 143 L C 1.527 178.226 176.870 -0.284 0.000 1.219 143 L CA 1.632 56.347 54.840 -0.209 0.000 0.915 143 L CB -0.725 41.298 42.059 -0.060 0.000 1.160 143 L HN 0.854 nan 8.230 nan 0.000 0.494 144 G N 2.932 111.505 108.800 -0.378 0.000 2.241 144 G HA2 -0.263 3.733 3.960 0.060 0.000 0.244 144 G HA3 -0.263 3.733 3.960 0.060 0.000 0.244 144 G C -0.355 174.225 174.900 -0.535 0.000 0.998 144 G CA -0.141 44.399 45.100 -0.933 0.000 0.621 144 G HN 0.567 nan 8.290 nan 0.000 0.519 145 W N 3.059 124.029 121.300 -0.550 0.000 2.218 145 W HA 0.579 5.274 4.660 0.058 0.000 0.326 145 W C -1.481 174.979 176.519 -0.098 0.000 1.276 145 W CA -2.260 54.879 57.345 -0.343 0.000 1.210 145 W CB 0.079 29.214 29.460 -0.542 0.000 1.143 145 W HN 0.044 nan 8.180 nan 0.000 0.563 146 P HA 0.242 nan 4.420 nan 0.000 0.277 146 P C -0.388 177.029 177.300 0.194 0.000 1.240 146 P CA -0.249 62.931 63.100 0.133 0.000 0.798 146 P CB 1.084 32.830 31.700 0.076 0.000 0.979 147 I N 0.698 121.293 120.570 0.041 0.000 2.556 147 I HA 0.266 4.472 4.170 0.060 0.000 0.284 147 I C 1.540 177.495 176.117 -0.271 0.000 1.114 147 I CA 0.458 61.667 61.300 -0.153 0.000 1.418 147 I CB -0.576 37.331 38.000 -0.154 0.000 1.394 147 I HN 0.689 nan 8.210 nan 0.000 0.552 148 G N 3.780 112.209 108.800 -0.618 0.000 2.221 148 G HA2 -0.004 3.992 3.960 0.060 0.000 0.265 148 G HA3 -0.004 3.992 3.960 0.060 0.000 0.265 148 G C 0.172 174.922 174.900 -0.250 0.000 1.041 148 G CA 0.063 44.857 45.100 -0.510 0.000 0.807 148 G HN 1.282 nan 8.290 nan 0.000 0.502 149 G N -1.859 106.850 108.800 -0.151 0.000 2.606 149 G HA2 0.800 4.796 3.960 0.060 0.000 0.300 149 G HA3 0.800 4.796 3.960 0.060 0.000 0.300 149 G C -1.296 173.566 174.900 -0.063 0.000 1.360 149 G CA -0.850 44.253 45.100 0.006 0.000 0.783 149 G HN 0.609 nan 8.290 nan 0.000 0.484 150 F N 0.452 120.503 119.950 0.170 0.000 2.599 150 F HA 0.662 5.224 4.527 0.059 0.000 0.311 150 F C -1.817 173.857 175.800 -0.211 0.000 1.076 150 F CA -1.435 56.499 58.000 -0.110 0.000 0.937 150 F CB 2.350 41.373 39.000 0.038 0.000 1.282 150 F HN 0.340 nan 8.300 nan 0.000 0.460 151 P HA 0.281 nan 4.420 nan 0.000 0.289 151 P C -0.134 177.233 177.300 0.113 0.000 1.299 151 P CA -0.340 62.670 63.100 -0.150 0.000 0.766 151 P CB 0.377 31.832 31.700 -0.407 0.000 1.226 152 G N 0.218 109.145 108.800 0.213 0.000 2.630 152 G HA2 0.277 4.273 3.960 0.060 0.000 0.236 152 G HA3 0.277 4.273 3.960 0.060 0.000 0.236 152 G C -2.324 172.760 174.900 0.308 0.000 1.248 152 G CA -0.555 44.675 45.100 0.217 0.000 0.844 152 G HN 0.367 nan 8.290 nan 0.000 0.588 153 P HA 0.091 nan 4.420 nan 0.000 0.270 153 P C 0.108 177.499 177.300 0.151 0.000 1.223 153 P CA -0.271 62.844 63.100 0.024 0.000 0.785 153 P CB 0.467 32.108 31.700 -0.099 0.000 0.923 154 Q N 0.021 119.888 119.800 0.112 0.000 2.414 154 Q HA 0.277 4.653 4.340 0.060 0.000 0.288 154 Q C 1.098 177.124 176.000 0.043 0.000 1.086 154 Q CA 1.496 57.446 55.803 0.245 0.000 0.943 154 Q CB -0.078 28.754 28.738 0.156 0.000 1.282 154 Q HN 0.837 nan 8.270 nan 0.000 0.438 155 G N 1.495 110.300 108.800 0.007 0.000 4.083 155 G HA2 -0.148 3.848 3.960 0.060 0.000 0.179 155 G HA3 -0.148 3.848 3.960 0.060 0.000 0.179 155 G C -1.814 172.990 174.900 -0.160 0.000 2.061 155 G CA -0.033 45.015 45.100 -0.087 0.000 1.122 155 G HN 0.619 nan 8.290 nan 0.000 0.350 156 P HA 0.269 nan 4.420 nan 0.000 0.249 156 P C 0.772 177.872 177.300 -0.332 0.000 1.229 156 P CA 0.522 63.397 63.100 -0.374 0.000 0.788 156 P CB -0.180 31.262 31.700 -0.430 0.000 1.072 157 Y N -1.521 118.784 120.300 0.008 0.000 2.269 157 Y HA 0.006 4.591 4.550 0.059 0.000 0.294 157 Y C 1.331 177.178 175.900 -0.088 0.000 1.120 157 Y CA -0.473 57.595 58.100 -0.054 0.000 1.159 157 Y CB -0.933 37.516 38.460 -0.019 0.000 1.024 157 Y HN -0.189 nan 8.280 nan 0.000 0.532 158 Y N 1.357 121.665 120.300 0.013 0.000 2.846 158 Y HA -0.078 4.507 4.550 0.058 0.000 0.352 158 Y C 0.727 176.583 175.900 -0.073 0.000 1.298 158 Y CA -0.539 57.528 58.100 -0.054 0.000 1.634 158 Y CB -0.316 38.131 38.460 -0.022 0.000 1.214 158 Y HN 0.394 nan 8.280 nan 0.000 0.529 159 C N 3.876 122.817 119.300 -0.598 0.000 4.331 159 C HA -0.208 4.288 4.460 0.060 0.000 0.293 159 C C 1.294 176.169 174.990 -0.191 0.000 1.436 159 C CA 0.537 59.291 59.018 -0.439 0.000 1.993 159 C CB -2.394 25.029 27.740 -0.528 0.000 1.266 159 C HN 1.248 nan 8.230 nan 0.000 0.795 160 G N -0.412 108.296 108.800 -0.154 0.000 2.547 160 G HA2 0.716 4.712 3.960 0.060 0.000 0.291 160 G HA3 0.716 4.712 3.960 0.060 0.000 0.291 160 G C -0.488 174.381 174.900 -0.052 0.000 1.211 160 G CA -0.087 44.963 45.100 -0.084 0.000 0.950 160 G HN 1.131 nan 8.290 nan 0.000 0.504 161 I N -3.001 117.548 120.570 -0.036 0.000 2.865 161 I HA 0.908 5.114 4.170 0.060 0.000 0.302 161 I C 0.127 176.229 176.117 -0.025 0.000 1.140 161 I CA -0.792 60.501 61.300 -0.012 0.000 1.021 161 I CB 2.252 40.255 38.000 0.004 0.000 1.233 161 I HN 1.354 nan 8.210 nan 0.000 0.427 162 G N 2.335 111.125 108.800 -0.017 0.000 2.459 162 G HA2 0.269 4.265 3.960 0.060 0.000 0.685 162 G HA3 0.269 4.265 3.960 0.060 0.000 0.685 162 G C 0.076 174.958 174.900 -0.029 0.000 1.303 162 G CA -0.214 44.877 45.100 -0.014 0.000 0.907 162 G HN 1.380 nan 8.290 nan 0.000 0.632 163 A N -0.331 122.496 122.820 0.011 0.000 2.015 163 A HA 0.169 4.525 4.320 0.060 0.000 0.219 163 A C 1.904 179.533 177.584 0.075 0.000 1.163 163 A CA 2.386 54.451 52.037 0.047 0.000 0.646 163 A CB -0.359 18.691 19.000 0.085 0.000 0.806 163 A HN 1.170 nan 8.150 nan 0.000 0.448 164 E N 0.073 120.312 120.200 0.065 0.000 2.479 164 E HA 0.073 4.460 4.350 0.060 0.000 0.193 164 E C 1.244 177.902 176.600 0.096 0.000 1.049 164 E CA 0.737 57.235 56.400 0.163 0.000 0.870 164 E CB 0.028 29.814 29.700 0.144 0.000 0.944 164 E HN 0.667 nan 8.360 nan 0.000 0.492 165 K N -0.170 120.135 120.400 -0.159 0.000 2.387 165 K HA 0.208 4.564 4.320 0.060 0.000 0.197 165 K C 0.433 176.696 176.600 -0.562 0.000 1.127 165 K CA 0.347 56.546 56.287 -0.147 0.000 0.950 165 K CB 0.813 33.266 32.500 -0.079 0.000 1.017 165 K HN -0.000 nan 8.250 nan 0.000 0.519 166 S N 1.300 116.583 115.700 -0.695 0.000 2.669 166 S HA 0.473 4.979 4.470 0.060 0.000 0.315 166 S C -1.268 173.111 174.600 -0.368 0.000 1.106 166 S CA -0.837 57.115 58.200 -0.413 0.000 1.107 166 S CB 0.101 63.264 63.200 -0.061 0.000 0.990 166 S HN 0.064 nan 8.310 nan 0.000 0.471 167 F N 3.098 123.244 119.950 0.327 0.000 2.361 167 F HA 0.636 5.200 4.527 0.061 0.000 0.364 167 F C 1.377 177.384 175.800 0.345 0.000 1.120 167 F CA -0.548 57.621 58.000 0.282 0.000 1.102 167 F CB 1.236 40.348 39.000 0.187 0.000 1.183 167 F HN 0.844 nan 8.300 nan 0.000 0.476 168 G N 2.293 111.269 108.800 0.294 0.000 2.130 168 G HA2 -0.285 3.711 3.960 0.060 0.000 0.216 168 G HA3 -0.285 3.711 3.960 0.060 0.000 0.216 168 G C 1.354 176.112 174.900 -0.236 0.000 0.999 168 G CA 0.163 45.291 45.100 0.047 0.000 0.686 168 G HN 0.665 nan 8.290 nan 0.000 0.515 169 R N 0.072 120.465 120.500 -0.179 0.000 2.117 169 R HA -0.138 4.238 4.340 0.060 0.000 0.243 169 R C 2.135 178.288 176.300 -0.245 0.000 1.143 169 R CA 2.114 58.006 56.100 -0.346 0.000 0.968 169 R CB -0.339 29.925 30.300 -0.059 0.000 0.863 169 R HN 0.416 nan 8.270 nan 0.000 0.444 170 D N 0.411 120.737 120.400 -0.123 0.000 2.412 170 D HA -0.265 4.411 4.640 0.060 0.000 0.191 170 D C 1.755 177.986 176.300 -0.114 0.000 1.019 170 D CA 2.137 56.084 54.000 -0.088 0.000 0.866 170 D CB -0.315 40.454 40.800 -0.052 0.000 0.966 170 D HN 0.285 nan 8.370 nan 0.000 0.459 171 I N -0.175 120.304 120.570 -0.152 0.000 2.142 171 I HA -0.252 3.954 4.170 0.060 0.000 0.240 171 I C 2.432 178.459 176.117 -0.151 0.000 1.078 171 I CA 0.620 61.839 61.300 -0.136 0.000 1.343 171 I CB -0.185 37.725 38.000 -0.149 0.000 1.046 171 I HN -0.044 nan 8.210 nan 0.000 0.405 172 V N 0.565 120.298 119.914 -0.303 0.000 2.233 172 V HA -0.334 3.822 4.120 0.060 0.000 0.247 172 V C 2.082 178.150 176.094 -0.044 0.000 1.050 172 V CA 2.141 64.289 62.300 -0.254 0.000 1.010 172 V CB -0.736 30.717 31.823 -0.616 0.000 0.637 172 V HN 0.406 nan 8.190 nan 0.000 0.444 173 D N 0.055 120.421 120.400 -0.057 0.000 2.178 173 D HA -0.107 4.569 4.640 0.060 0.000 0.201 173 D C 2.181 178.500 176.300 0.032 0.000 0.980 173 D CA 1.539 55.563 54.000 0.041 0.000 0.842 173 D CB -0.229 40.570 40.800 -0.001 0.000 0.948 173 D HN 0.455 nan 8.370 nan 0.000 0.472 174 A N 0.481 123.298 122.820 -0.005 0.000 1.858 174 A HA -0.230 4.126 4.320 0.060 0.000 0.216 174 A C 2.123 179.705 177.584 -0.003 0.000 1.190 174 A CA 1.647 53.671 52.037 -0.020 0.000 0.617 174 A CB -0.953 18.035 19.000 -0.021 0.000 0.827 174 A HN 0.364 nan 8.150 nan 0.000 0.443 175 H N -2.082 116.939 119.070 -0.081 0.000 2.290 175 H HA -0.223 4.368 4.556 0.058 0.000 0.298 175 H C 1.987 177.277 175.328 -0.063 0.000 1.087 175 H CA 2.256 58.232 56.048 -0.119 0.000 1.291 175 H CB -0.493 29.158 29.762 -0.184 0.000 1.369 175 H HN 0.670 nan 8.280 nan 0.000 0.492 176 Y N 1.473 121.721 120.300 -0.086 0.000 2.069 176 Y HA -0.308 4.270 4.550 0.046 0.000 0.278 176 Y C 2.763 178.565 175.900 -0.164 0.000 1.175 176 Y CA 1.750 59.780 58.100 -0.117 0.000 1.134 176 Y CB 0.088 38.537 38.460 -0.018 0.000 0.965 176 Y HN 0.224 nan 8.280 nan 0.000 0.498 177 K N -0.122 120.269 120.400 -0.015 0.000 2.057 177 K HA -0.163 4.193 4.320 0.060 0.000 0.206 177 K C 2.318 178.855 176.600 -0.104 0.000 1.050 177 K CA 0.832 57.056 56.287 -0.105 0.000 0.935 177 K CB -0.359 32.065 32.500 -0.127 0.000 0.715 177 K HN 0.366 nan 8.250 nan 0.000 0.439 178 A N 1.550 124.260 122.820 -0.183 0.000 1.884 178 A HA -0.268 4.088 4.320 0.060 0.000 0.219 178 A C 2.511 179.973 177.584 -0.203 0.000 1.197 178 A CA 1.957 53.837 52.037 -0.262 0.000 0.637 178 A CB -1.279 17.499 19.000 -0.369 0.000 0.827 178 A HN 0.445 nan 8.150 nan 0.000 0.450 179 C N -0.994 118.115 119.300 -0.318 0.000 2.413 179 C HA -0.107 4.389 4.460 0.060 0.000 0.277 179 C C 2.673 177.599 174.990 -0.107 0.000 1.228 179 C CA 1.116 59.959 59.018 -0.293 0.000 1.731 179 C CB -1.645 25.820 27.740 -0.458 0.000 2.042 179 C HN 0.644 nan 8.230 nan 0.000 0.468 180 L N -0.531 120.671 121.223 -0.036 0.000 2.013 180 L HA -0.242 4.134 4.340 0.060 0.000 0.212 180 L C 2.509 179.390 176.870 0.018 0.000 1.073 180 L CA 2.192 57.035 54.840 0.005 0.000 0.753 180 L CB -0.850 41.207 42.059 -0.004 0.000 0.890 180 L HN 0.468 nan 8.230 nan 0.000 0.432 181 Y N 0.485 120.725 120.300 -0.100 0.000 2.181 181 Y HA -0.283 4.302 4.550 0.058 0.000 0.288 181 Y C 2.442 178.309 175.900 -0.054 0.000 1.146 181 Y CA 1.454 59.503 58.100 -0.085 0.000 1.164 181 Y CB -0.202 38.188 38.460 -0.116 0.000 0.982 181 Y HN 0.111 nan 8.280 nan 0.000 0.515 182 A N -0.209 122.666 122.820 0.091 0.000 1.972 182 A HA 0.127 4.483 4.320 0.060 0.000 0.219 182 A C 1.992 179.634 177.584 0.097 0.000 1.169 182 A CA 1.554 53.633 52.037 0.071 0.000 0.635 182 A CB -1.318 17.702 19.000 0.033 0.000 0.810 182 A HN 1.112 nan 8.150 nan 0.000 0.446 183 G N -1.829 107.005 108.800 0.057 0.000 2.143 183 G HA2 -0.125 3.871 3.960 0.060 0.000 0.175 183 G HA3 -0.125 3.871 3.960 0.060 0.000 0.175 183 G C -0.052 174.951 174.900 0.173 0.000 1.004 183 G CA -0.085 45.078 45.100 0.106 0.000 0.671 183 G HN 0.316 nan 8.290 nan 0.000 0.512 184 I N 1.220 121.821 120.570 0.052 0.000 2.556 184 I HA 0.121 4.327 4.170 0.060 0.000 0.284 184 I C 0.739 176.858 176.117 0.004 0.000 1.114 184 I CA -0.543 60.745 61.300 -0.021 0.000 1.418 184 I CB 0.761 38.655 38.000 -0.178 0.000 1.394 184 I HN 0.154 nan 8.210 nan 0.000 0.552 185 N N 6.980 125.689 118.700 0.015 0.000 2.671 185 N HA 0.132 4.908 4.740 0.060 0.000 0.274 185 N C -0.587 174.925 175.510 0.003 0.000 1.188 185 N CA 0.035 53.084 53.050 -0.001 0.000 1.065 185 N CB -0.149 38.320 38.487 -0.030 0.000 1.415 185 N HN 0.583 nan 8.380 nan 0.000 0.511 186 I N 1.998 122.583 120.570 0.025 0.000 2.336 186 I HA 0.194 4.400 4.170 0.060 0.000 0.292 186 I C 0.978 177.134 176.117 0.064 0.000 0.991 186 I CA -0.176 61.147 61.300 0.039 0.000 1.227 186 I CB 0.936 38.940 38.000 0.007 0.000 1.366 186 I HN 0.485 nan 8.210 nan 0.000 0.466 187 S N 4.799 120.517 115.700 0.031 0.000 2.492 187 S HA 0.549 5.055 4.470 0.060 0.000 0.218 187 S C 0.657 175.283 174.600 0.044 0.000 1.016 187 S CA 0.195 58.417 58.200 0.037 0.000 0.916 187 S CB 0.307 63.507 63.200 0.000 0.000 0.791 187 S HN 0.974 nan 8.310 nan 0.000 0.513 188 G N 0.804 109.567 108.800 -0.062 0.000 2.325 188 G HA2 0.449 4.445 3.960 0.060 0.000 0.297 188 G HA3 0.449 4.445 3.960 0.060 0.000 0.297 188 G C -1.566 173.215 174.900 -0.198 0.000 1.448 188 G CA -0.554 44.473 45.100 -0.121 0.000 0.838 188 G HN 0.768 nan 8.290 nan 0.000 0.579 189 I N -1.874 118.606 120.570 -0.151 0.000 3.174 189 I HA 0.988 5.194 4.170 0.060 0.000 0.313 189 I C -0.958 175.206 176.117 0.079 0.000 1.155 189 I CA -1.416 59.872 61.300 -0.020 0.000 0.977 189 I CB 2.857 40.826 38.000 -0.053 0.000 1.248 189 I HN 0.967 nan 8.210 nan 0.000 0.453 190 N N 0.483 119.270 118.700 0.145 0.000 2.815 190 N HA 0.494 5.270 4.740 0.060 0.000 0.253 190 N C -0.912 174.625 175.510 0.045 0.000 1.202 190 N CA -0.807 52.285 53.050 0.069 0.000 0.925 190 N CB 1.218 39.659 38.487 -0.077 0.000 1.622 190 N HN 1.004 nan 8.380 nan 0.000 0.497 191 G N 0.292 108.958 108.800 -0.224 0.000 2.378 191 G HA2 0.317 4.313 3.960 0.060 0.000 0.255 191 G HA3 0.317 4.313 3.960 0.060 0.000 0.255 191 G C -0.351 174.198 174.900 -0.586 0.000 1.270 191 G CA -0.188 44.382 45.100 -0.883 0.000 0.876 191 G HN 0.555 nan 8.290 nan 0.000 0.521 192 E N 0.843 120.720 120.200 -0.538 0.000 2.700 192 E HA 0.209 4.595 4.350 0.060 0.000 0.253 192 E C 1.679 178.267 176.600 -0.020 0.000 1.175 192 E CA -0.767 55.535 56.400 -0.163 0.000 1.010 192 E CB 1.489 31.109 29.700 -0.133 0.000 1.284 192 E HN 0.128 nan 8.360 nan 0.000 0.557 193 V N 0.560 120.557 119.914 0.139 0.000 2.358 193 V HA -0.131 4.025 4.120 0.060 0.000 0.246 193 V C 1.542 177.767 176.094 0.217 0.000 1.047 193 V CA 1.301 63.722 62.300 0.201 0.000 1.035 193 V CB -0.245 31.667 31.823 0.148 0.000 0.658 193 V HN 0.537 nan 8.190 nan 0.000 0.452 194 M N 3.179 122.860 119.600 0.134 0.000 2.180 194 M HA 0.329 4.845 4.480 0.060 0.000 0.358 194 M C -2.534 173.751 176.300 -0.024 0.000 1.233 194 M CA -1.871 53.530 55.300 0.169 0.000 1.114 194 M CB 1.607 34.313 32.600 0.176 0.000 1.594 194 M HN -0.032 nan 8.290 nan 0.000 0.467 195 P HA 0.105 nan 4.420 nan 0.000 0.267 195 P C 0.453 177.822 177.300 0.114 0.000 1.209 195 P CA 1.040 63.942 63.100 -0.331 0.000 0.763 195 P CB 0.529 31.729 31.700 -0.833 0.000 0.816 196 G N 1.740 110.615 108.800 0.124 0.000 2.175 196 G HA2 -0.226 3.770 3.960 0.060 0.000 0.244 196 G HA3 -0.226 3.770 3.960 0.060 0.000 0.244 196 G C -0.013 174.874 174.900 -0.022 0.000 0.982 196 G CA -0.065 45.122 45.100 0.146 0.000 0.641 196 G HN 0.712 nan 8.290 nan 0.000 0.527 197 Q N -0.530 119.124 119.800 -0.245 0.000 2.316 197 Q HA 0.627 5.003 4.340 0.060 0.000 0.264 197 Q C -0.669 174.983 176.000 -0.579 0.000 0.987 197 Q CA -1.016 54.604 55.803 -0.305 0.000 0.852 197 Q CB 1.132 29.737 28.738 -0.222 0.000 1.287 197 Q HN 0.327 nan 8.270 nan 0.000 0.448 198 W N 1.280 122.221 121.300 -0.599 0.000 3.021 198 W HA 0.544 5.236 4.660 0.054 0.000 0.337 198 W C -0.677 175.496 176.519 -0.577 0.000 1.171 198 W CA -0.532 56.474 57.345 -0.566 0.000 1.060 198 W CB 1.510 30.645 29.460 -0.542 0.000 1.472 198 W HN 0.575 nan 8.180 nan 0.000 0.594 199 E N 1.003 121.243 120.200 0.067 0.000 2.352 199 E HA 0.465 4.851 4.350 0.060 0.000 0.280 199 E C -1.845 174.895 176.600 0.234 0.000 0.930 199 E CA -0.695 55.732 56.400 0.046 0.000 0.765 199 E CB 1.817 31.493 29.700 -0.041 0.000 1.219 199 E HN 0.281 nan 8.360 nan 0.000 0.434 200 F N 0.550 120.579 119.950 0.132 0.000 2.588 200 F HA 0.630 5.189 4.527 0.053 0.000 0.314 200 F C -1.174 174.620 175.800 -0.010 0.000 1.069 200 F CA -0.890 57.126 58.000 0.027 0.000 0.931 200 F CB 1.394 40.423 39.000 0.049 0.000 1.260 200 F HN 0.221 nan 8.300 nan 0.000 0.465 201 Q N 1.691 121.564 119.800 0.120 0.000 2.316 201 Q HA 0.615 4.991 4.340 0.060 0.000 0.264 201 Q C -1.200 174.873 176.000 0.122 0.000 0.987 201 Q CA -0.932 54.887 55.803 0.026 0.000 0.852 201 Q CB 2.520 31.256 28.738 -0.004 0.000 1.287 201 Q HN 0.663 nan 8.270 nan 0.000 0.448 202 V N 3.135 123.098 119.914 0.081 0.000 2.320 202 V HA 0.396 4.552 4.120 0.060 0.000 0.265 202 V C 0.866 176.953 176.094 -0.013 0.000 1.048 202 V CA -0.330 62.007 62.300 0.062 0.000 0.865 202 V CB 0.359 32.218 31.823 0.059 0.000 1.043 202 V HN 0.903 nan 8.190 nan 0.000 0.474 203 G N 6.828 115.610 108.800 -0.029 0.000 2.593 203 G HA2 0.186 4.182 3.960 0.060 0.000 0.279 203 G HA3 0.186 4.182 3.960 0.060 0.000 0.279 203 G C -2.423 172.389 174.900 -0.147 0.000 1.329 203 G CA -0.822 44.228 45.100 -0.082 0.000 1.036 203 G HN 0.580 nan 8.290 nan 0.000 0.555 204 P HA 0.230 nan 4.420 nan 0.000 0.269 204 P C -0.704 176.310 177.300 -0.476 0.000 1.263 204 P CA 0.195 63.050 63.100 -0.408 0.000 0.813 204 P CB 0.832 32.141 31.700 -0.653 0.000 0.868 205 S N 1.909 117.450 115.700 -0.264 0.000 2.513 205 S HA 0.448 4.954 4.470 0.060 0.000 0.299 205 S C -0.170 174.399 174.600 -0.051 0.000 1.087 205 S CA -0.811 57.286 58.200 -0.172 0.000 1.012 205 S CB 1.596 64.757 63.200 -0.064 0.000 1.044 205 S HN 0.368 nan 8.310 nan 0.000 0.485 206 V N 2.486 122.377 119.914 -0.038 0.000 2.461 206 V HA 0.759 4.915 4.120 0.060 0.000 0.275 206 V C 0.977 177.071 176.094 0.001 0.000 1.047 206 V CA 0.709 63.069 62.300 0.101 0.000 0.955 206 V CB -0.161 31.750 31.823 0.147 0.000 0.988 206 V HN 1.208 nan 8.190 nan 0.000 0.471 207 G N 5.195 113.984 108.800 -0.019 0.000 2.702 207 G HA2 -0.418 3.578 3.960 0.060 0.000 0.342 207 G HA3 -0.418 3.578 3.960 0.060 0.000 0.342 207 G C 0.717 174.998 174.900 -1.031 0.000 1.258 207 G CA 1.245 45.800 45.100 -0.909 0.000 0.990 207 G HN 1.347 nan 8.290 nan 0.000 0.548 208 I N 2.129 122.234 120.570 -0.774 0.000 2.286 208 I HA -0.105 4.101 4.170 0.060 0.000 0.248 208 I C 3.132 179.234 176.117 -0.024 0.000 1.115 208 I CA 2.734 63.890 61.300 -0.239 0.000 1.392 208 I CB -0.524 37.502 38.000 0.044 0.000 1.065 208 I HN 0.790 nan 8.210 nan 0.000 0.418 209 S N -1.405 114.277 115.700 -0.031 0.000 2.442 209 S HA -0.179 4.327 4.470 0.060 0.000 0.236 209 S C 2.177 176.804 174.600 0.044 0.000 1.007 209 S CA 1.318 59.552 58.200 0.057 0.000 0.965 209 S CB -0.942 62.285 63.200 0.045 0.000 0.773 209 S HN 0.529 nan 8.310 nan 0.000 0.504 210 S N 1.945 117.625 115.700 -0.033 0.000 2.343 210 S HA -0.005 4.501 4.470 0.060 0.000 0.219 210 S C 2.164 176.709 174.600 -0.092 0.000 1.033 210 S CA 1.609 59.773 58.200 -0.060 0.000 1.014 210 S CB -1.465 61.675 63.200 -0.099 0.000 0.915 210 S HN 0.745 nan 8.310 nan 0.000 0.435 211 G N 1.312 110.051 108.800 -0.101 0.000 2.513 211 G HA2 -0.289 3.707 3.960 0.060 0.000 0.219 211 G HA3 -0.289 3.707 3.960 0.060 0.000 0.219 211 G C 1.189 175.989 174.900 -0.167 0.000 1.160 211 G CA 1.437 46.389 45.100 -0.247 0.000 0.767 211 G HN 0.540 nan 8.290 nan 0.000 0.571 212 D N 0.178 120.685 120.400 0.178 0.000 2.104 212 D HA -0.081 4.595 4.640 0.060 0.000 0.194 212 D C 2.696 179.100 176.300 0.173 0.000 0.994 212 D CA 1.049 55.226 54.000 0.294 0.000 0.830 212 D CB -0.325 40.689 40.800 0.357 0.000 0.959 212 D HN 0.427 nan 8.370 nan 0.000 0.452 213 Q N -0.008 119.850 119.800 0.096 0.000 2.079 213 Q HA -0.065 4.311 4.340 0.060 0.000 0.200 213 Q C 2.380 178.328 176.000 -0.087 0.000 0.974 213 Q CA 0.581 56.366 55.803 -0.031 0.000 0.840 213 Q CB 0.106 28.850 28.738 0.011 0.000 0.898 213 Q HN 0.112 nan 8.270 nan 0.000 0.430 214 V N -0.308 119.537 119.914 -0.115 0.000 2.287 214 V HA -0.274 3.882 4.120 0.060 0.000 0.248 214 V C 1.656 177.627 176.094 -0.206 0.000 1.053 214 V CA 1.924 64.115 62.300 -0.182 0.000 1.027 214 V CB -0.598 31.012 31.823 -0.355 0.000 0.646 214 V HN 0.493 nan 8.190 nan 0.000 0.447 215 W N -0.454 120.740 121.300 -0.175 0.000 2.335 215 W HA -0.182 4.515 4.660 0.063 0.000 0.311 215 W C 2.453 178.931 176.519 -0.069 0.000 1.213 215 W CA 1.487 58.746 57.345 -0.143 0.000 1.274 215 W CB -0.709 28.661 29.460 -0.151 0.000 1.148 215 W HN -0.000 nan 8.180 nan 0.000 0.498 216 V N 0.469 120.448 119.914 0.108 0.000 2.407 216 V HA -0.301 3.855 4.120 0.060 0.000 0.248 216 V C 2.283 178.371 176.094 -0.011 0.000 1.055 216 V CA 1.853 64.138 62.300 -0.024 0.000 1.049 216 V CB -1.508 30.087 31.823 -0.379 0.000 0.662 216 V HN 0.262 nan 8.190 nan 0.000 0.455 217 A N 0.072 122.849 122.820 -0.071 0.000 1.902 217 A HA -0.238 4.118 4.320 0.060 0.000 0.217 217 A C 2.379 180.017 177.584 0.090 0.000 1.181 217 A CA 1.885 53.888 52.037 -0.057 0.000 0.623 217 A CB -0.479 18.476 19.000 -0.074 0.000 0.818 217 A HN 0.508 nan 8.150 nan 0.000 0.443 218 R N -2.260 118.307 120.500 0.111 0.000 2.081 218 R HA -0.143 4.233 4.340 0.060 0.000 0.235 218 R C 2.157 178.552 176.300 0.158 0.000 1.131 218 R CA 1.638 57.807 56.100 0.115 0.000 0.960 218 R CB -0.536 29.733 30.300 -0.052 0.000 0.856 218 R HN 0.716 nan 8.270 nan 0.000 0.436 219 Y N 1.511 121.862 120.300 0.085 0.000 2.128 219 Y HA -0.227 4.359 4.550 0.059 0.000 0.284 219 Y C 1.975 177.934 175.900 0.098 0.000 1.154 219 Y CA 1.628 59.774 58.100 0.076 0.000 1.149 219 Y CB -0.195 38.305 38.460 0.067 0.000 0.976 219 Y HN -0.068 nan 8.280 nan 0.000 0.505 220 I N -0.466 120.255 120.570 0.252 0.000 2.208 220 I HA -0.309 3.897 4.170 0.060 0.000 0.245 220 I C 2.350 178.581 176.117 0.191 0.000 1.097 220 I CA 1.341 62.792 61.300 0.253 0.000 1.363 220 I CB -0.524 37.548 38.000 0.119 0.000 1.051 220 I HN 0.335 nan 8.210 nan 0.000 0.413 221 L N 1.044 122.335 121.223 0.113 0.000 1.989 221 L HA -0.259 4.117 4.340 0.060 0.000 0.211 221 L C 2.486 179.276 176.870 -0.133 0.000 1.071 221 L CA 2.058 56.821 54.840 -0.129 0.000 0.749 221 L CB -0.574 41.221 42.059 -0.440 0.000 0.890 221 L HN 0.202 nan 8.230 nan 0.000 0.431 222 E N -1.186 118.941 120.200 -0.121 0.000 2.153 222 E HA -0.207 4.179 4.350 0.060 0.000 0.194 222 E C 2.228 178.696 176.600 -0.220 0.000 0.988 222 E CA 0.685 56.992 56.400 -0.155 0.000 0.811 222 E CB 0.023 29.660 29.700 -0.106 0.000 0.746 222 E HN 0.339 nan 8.360 nan 0.000 0.466 223 R N 0.171 120.487 120.500 -0.307 0.000 2.092 223 R HA -0.083 4.293 4.340 0.060 0.000 0.231 223 R C 2.334 178.488 176.300 -0.244 0.000 1.119 223 R CA 0.887 56.736 56.100 -0.419 0.000 0.970 223 R CB -0.366 29.482 30.300 -0.754 0.000 0.864 223 R HN 0.375 nan 8.270 nan 0.000 0.440 224 I N 0.690 121.230 120.570 -0.049 0.000 2.163 224 I HA -0.246 3.960 4.170 0.060 0.000 0.240 224 I C 2.547 178.629 176.117 -0.058 0.000 1.081 224 I CA 1.788 63.103 61.300 0.025 0.000 1.353 224 I CB -0.730 37.326 38.000 0.094 0.000 1.054 224 I HN 0.254 nan 8.210 nan 0.000 0.407 225 T N -1.451 113.046 114.554 -0.095 0.000 2.759 225 T HA -0.294 4.092 4.350 0.060 0.000 0.269 225 T C 1.701 176.339 174.700 -0.103 0.000 1.042 225 T CA 1.713 63.751 62.100 -0.102 0.000 1.140 225 T CB -0.583 68.210 68.868 -0.125 0.000 0.864 225 T HN 0.447 nan 8.240 nan 0.000 0.455 226 E N 0.946 121.068 120.200 -0.130 0.000 2.070 226 E HA -0.162 4.224 4.350 0.060 0.000 0.197 226 E C 2.216 178.751 176.600 -0.110 0.000 1.004 226 E CA 1.581 57.902 56.400 -0.132 0.000 0.805 226 E CB -0.385 29.209 29.700 -0.175 0.000 0.744 226 E HN 0.678 nan 8.360 nan 0.000 0.451 227 I N 0.882 121.386 120.570 -0.109 0.000 2.208 227 I HA -0.279 3.927 4.170 0.060 0.000 0.245 227 I C 2.493 178.578 176.117 -0.055 0.000 1.097 227 I CA 1.178 62.433 61.300 -0.076 0.000 1.363 227 I CB -0.312 37.658 38.000 -0.049 0.000 1.051 227 I HN 0.193 nan 8.210 nan 0.000 0.413 228 A N 0.294 123.082 122.820 -0.053 0.000 2.168 228 A HA 0.135 4.491 4.320 0.060 0.000 0.215 228 A C 1.824 179.382 177.584 -0.044 0.000 1.152 228 A CA 0.950 52.961 52.037 -0.043 0.000 0.716 228 A CB -0.801 18.172 19.000 -0.045 0.000 0.794 228 A HN 0.625 nan 8.150 nan 0.000 0.465 229 G N -1.514 107.253 108.800 -0.054 0.000 2.225 229 G HA2 -0.099 3.897 3.960 0.060 0.000 0.264 229 G HA3 -0.099 3.897 3.960 0.060 0.000 0.264 229 G C -0.102 174.766 174.900 -0.054 0.000 1.060 229 G CA 0.292 45.361 45.100 -0.052 0.000 0.833 229 G HN 0.953 nan 8.290 nan 0.000 0.498 230 V N -0.854 119.022 119.914 -0.065 0.000 2.962 230 V HA 0.738 4.894 4.120 0.060 0.000 0.313 230 V C 0.291 176.333 176.094 -0.087 0.000 1.099 230 V CA -0.884 61.375 62.300 -0.069 0.000 0.971 230 V CB 2.398 34.186 31.823 -0.060 0.000 1.028 230 V HN 0.352 nan 8.190 nan 0.000 0.430 231 V N 3.171 123.027 119.914 -0.096 0.000 2.547 231 V HA 0.572 4.728 4.120 0.060 0.000 0.299 231 V C -0.349 175.659 176.094 -0.143 0.000 1.040 231 V CA -0.644 61.588 62.300 -0.114 0.000 0.913 231 V CB 1.856 33.616 31.823 -0.105 0.000 0.992 231 V HN 0.645 nan 8.190 nan 0.000 0.449 232 V N 2.039 121.842 119.914 -0.186 0.000 2.532 232 V HA 0.745 4.901 4.120 0.060 0.000 0.295 232 V C 0.194 176.074 176.094 -0.357 0.000 1.041 232 V CA -0.475 61.650 62.300 -0.292 0.000 0.926 232 V CB 1.397 32.942 31.823 -0.464 0.000 0.992 232 V HN 0.983 nan 8.190 nan 0.000 0.457 233 T N -0.069 114.255 114.554 -0.384 0.000 2.856 233 T HA 0.675 5.061 4.350 0.060 0.000 0.283 233 T C -0.242 174.168 174.700 -0.482 0.000 1.008 233 T CA -0.355 61.541 62.100 -0.339 0.000 0.997 233 T CB 1.536 70.303 68.868 -0.169 0.000 0.992 233 T HN 0.343 nan 8.240 nan 0.000 0.454 234 F N 0.022 119.964 119.950 -0.013 0.000 2.641 234 F HA 0.239 4.801 4.527 0.058 0.000 0.302 234 F C 1.373 177.157 175.800 -0.027 0.000 1.098 234 F CA -0.842 57.147 58.000 -0.018 0.000 1.318 234 F CB 0.316 39.292 39.000 -0.040 0.000 1.035 234 F HN 0.615 nan 8.300 nan 0.000 0.551 235 D N 3.645 124.092 120.400 0.079 0.000 2.493 235 D HA -0.036 4.640 4.640 0.060 0.000 0.240 235 D C -1.471 174.846 176.300 0.029 0.000 1.142 235 D CA -1.018 53.010 54.000 0.046 0.000 0.872 235 D CB 1.485 42.288 40.800 0.004 0.000 1.173 235 D HN 0.058 nan 8.370 nan 0.000 0.467 236 P HA -0.067 nan 4.420 nan 0.000 0.223 236 P C 0.116 177.428 177.300 0.021 0.000 1.151 236 P CA 0.889 64.008 63.100 0.033 0.000 0.787 236 P CB 0.376 32.103 31.700 0.045 0.000 0.788 237 K N 0.248 120.657 120.400 0.015 0.000 2.814 237 K HA 0.268 4.624 4.320 0.060 0.000 0.205 237 K C -2.168 174.427 176.600 -0.009 0.000 1.093 237 K CA -1.691 54.602 56.287 0.011 0.000 1.035 237 K CB 0.917 33.440 32.500 0.039 0.000 1.220 237 K HN -0.194 nan 8.250 nan 0.000 0.576 238 P HA 0.006 nan 4.420 nan 0.000 0.220 238 P C -0.060 177.167 177.300 -0.121 0.000 1.152 238 P CA 0.491 63.525 63.100 -0.110 0.000 0.812 238 P CB 0.440 32.022 31.700 -0.196 0.000 0.792 239 I N 1.020 121.528 120.570 -0.104 0.000 2.436 239 I HA 0.372 4.578 4.170 0.060 0.000 0.289 239 I C -2.602 173.598 176.117 0.139 0.000 1.010 239 I CA -3.727 57.545 61.300 -0.047 0.000 1.098 239 I CB 1.287 39.157 38.000 -0.216 0.000 1.266 239 I HN -0.225 nan 8.210 nan 0.000 0.434 240 P HA 0.503 nan 4.420 nan 0.000 0.274 240 P C 0.393 177.880 177.300 0.311 0.000 1.231 240 P CA 0.401 63.629 63.100 0.214 0.000 0.790 240 P CB 0.944 32.756 31.700 0.187 0.000 0.951 241 G N 1.921 110.848 108.800 0.212 0.000 2.445 241 G HA2 -0.189 3.807 3.960 0.060 0.000 0.212 241 G HA3 -0.189 3.807 3.960 0.060 0.000 0.212 241 G C -0.659 174.264 174.900 0.039 0.000 1.217 241 G CA -0.224 44.966 45.100 0.151 0.000 1.002 241 G HN 0.539 nan 8.290 nan 0.000 0.574 242 D N 1.148 121.422 120.400 -0.210 0.000 2.801 242 D HA 0.467 5.143 4.640 0.060 0.000 0.232 242 D C -0.742 175.019 176.300 -0.898 0.000 1.128 242 D CA 0.228 54.003 54.000 -0.375 0.000 1.003 242 D CB -0.511 40.057 40.800 -0.387 0.000 1.110 242 D HN 0.439 nan 8.370 nan 0.000 0.477 243 W N 0.910 122.065 121.300 -0.241 0.000 3.211 243 W HA 0.297 4.992 4.660 0.058 0.000 0.335 243 W C -0.057 176.236 176.519 -0.376 0.000 1.113 243 W CA -1.284 55.953 57.345 -0.179 0.000 1.235 243 W CB 0.618 30.091 29.460 0.022 0.000 1.365 243 W HN -0.211 nan 8.180 nan 0.000 0.476 244 N N 1.132 119.836 118.700 0.006 0.000 2.345 244 N HA 0.221 4.997 4.740 0.060 0.000 0.243 244 N C 0.568 176.072 175.510 -0.010 0.000 1.246 244 N CA 0.886 53.912 53.050 -0.039 0.000 0.863 244 N CB 0.573 39.100 38.487 0.066 0.000 1.096 244 N HN 0.626 nan 8.380 nan 0.000 0.446 245 G N -0.665 108.134 108.800 -0.002 0.000 2.525 245 G HA2 0.642 4.638 3.960 0.060 0.000 0.287 245 G HA3 0.642 4.638 3.960 0.060 0.000 0.287 245 G C -1.119 173.785 174.900 0.008 0.000 1.350 245 G CA -0.256 44.852 45.100 0.014 0.000 1.039 245 G HN 0.664 nan 8.290 nan 0.000 0.513 246 A N -1.244 121.575 122.820 -0.000 0.000 2.374 246 A HA 0.853 5.209 4.320 0.060 0.000 0.305 246 A C 0.103 177.671 177.584 -0.026 0.000 1.053 246 A CA 0.103 52.123 52.037 -0.028 0.000 0.726 246 A CB 1.641 20.621 19.000 -0.034 0.000 1.229 246 A HN 1.530 nan 8.150 nan 0.000 0.431 247 G N -0.383 108.361 108.800 -0.094 0.000 2.816 247 G HA2 0.710 4.706 3.960 0.060 0.000 0.288 247 G HA3 0.710 4.706 3.960 0.060 0.000 0.288 247 G C -0.411 174.342 174.900 -0.246 0.000 1.334 247 G CA -0.040 44.988 45.100 -0.121 0.000 0.978 247 G HN 1.714 nan 8.290 nan 0.000 0.493 248 A N 0.307 123.005 122.820 -0.204 0.000 3.204 248 A HA 0.534 4.890 4.320 0.060 0.000 0.327 248 A C -0.038 177.462 177.584 -0.140 0.000 0.998 248 A CA -0.565 51.330 52.037 -0.237 0.000 0.891 248 A CB -0.809 18.044 19.000 -0.244 0.000 1.061 248 A HN 0.729 nan 8.150 nan 0.000 0.478 249 H N 0.912 119.931 119.070 -0.086 0.000 3.094 249 H HA 0.120 4.710 4.556 0.056 0.000 0.320 249 H C 0.086 175.378 175.328 -0.059 0.000 1.000 249 H CA 0.695 56.717 56.048 -0.043 0.000 1.413 249 H CB 0.488 30.254 29.762 0.007 0.000 1.405 249 H HN 0.387 nan 8.280 nan 0.000 0.586 250 T N 4.852 119.455 114.554 0.083 0.000 2.756 250 T HA 0.150 4.536 4.350 0.060 0.000 0.290 250 T C 0.282 175.026 174.700 0.074 0.000 0.985 250 T CA -1.033 61.100 62.100 0.054 0.000 0.955 250 T CB 0.347 69.226 68.868 0.017 0.000 0.930 250 T HN 0.554 nan 8.240 nan 0.000 0.451 251 N N 2.600 121.340 118.700 0.067 0.000 2.509 251 N HA 0.389 5.165 4.740 0.060 0.000 0.287 251 N C -1.193 174.346 175.510 0.049 0.000 1.121 251 N CA -0.383 52.681 53.050 0.024 0.000 0.977 251 N CB 1.917 40.348 38.487 -0.093 0.000 1.167 251 N HN 0.688 nan 8.380 nan 0.000 0.476 252 Y N 0.122 120.271 120.300 -0.253 0.000 2.513 252 Y HA 0.339 4.926 4.550 0.060 0.000 0.340 252 Y C -1.074 174.725 175.900 -0.168 0.000 1.055 252 Y CA -0.613 57.293 58.100 -0.323 0.000 1.020 252 Y CB 1.451 39.606 38.460 -0.509 0.000 1.301 252 Y HN 0.641 nan 8.280 nan 0.000 0.453 253 S N 2.350 117.691 115.700 -0.597 0.000 2.537 253 S HA 0.683 5.189 4.470 0.060 0.000 0.270 253 S C -0.980 173.198 174.600 -0.703 0.000 1.142 253 S CA -0.540 57.359 58.200 -0.501 0.000 0.870 253 S CB 1.595 64.736 63.200 -0.100 0.000 1.112 253 S HN 0.850 nan 8.310 nan 0.000 0.466 254 T N -0.899 113.342 114.554 -0.521 0.000 2.952 254 T HA 0.573 4.959 4.350 0.060 0.000 0.286 254 T C 0.952 175.453 174.700 -0.332 0.000 1.024 254 T CA -0.408 61.467 62.100 -0.375 0.000 1.029 254 T CB 1.462 70.206 68.868 -0.206 0.000 1.094 254 T HN 0.681 nan 8.240 nan 0.000 0.515 255 E N 1.506 121.525 120.200 -0.302 0.000 2.095 255 E HA -0.246 4.140 4.350 0.060 0.000 0.212 255 E C 2.181 178.669 176.600 -0.186 0.000 1.044 255 E CA 2.698 58.936 56.400 -0.270 0.000 0.857 255 E CB -0.816 28.783 29.700 -0.169 0.000 0.764 255 E HN 0.800 nan 8.360 nan 0.000 0.462 256 S N -0.847 114.780 115.700 -0.121 0.000 2.474 256 S HA -0.115 4.391 4.470 0.060 0.000 0.235 256 S C 2.051 176.613 174.600 -0.064 0.000 0.997 256 S CA 1.249 59.405 58.200 -0.074 0.000 0.949 256 S CB -0.263 62.912 63.200 -0.041 0.000 0.766 256 S HN 0.255 nan 8.310 nan 0.000 0.517 257 M N 1.421 120.969 119.600 -0.087 0.000 2.288 257 M HA 0.055 4.571 4.480 0.060 0.000 0.266 257 M C 2.130 178.405 176.300 -0.041 0.000 1.072 257 M CA 1.005 56.281 55.300 -0.041 0.000 1.132 257 M CB -0.130 32.453 32.600 -0.028 0.000 1.386 257 M HN 0.412 nan 8.290 nan 0.000 0.432 258 R N -0.236 120.199 120.500 -0.108 0.000 2.317 258 R HA 0.227 4.603 4.340 0.060 0.000 0.208 258 R C 0.618 176.874 176.300 -0.073 0.000 0.914 258 R CA 0.057 56.100 56.100 -0.094 0.000 1.060 258 R CB 0.070 30.261 30.300 -0.182 0.000 1.015 258 R HN 0.146 nan 8.270 nan 0.000 0.498 259 K N 1.397 121.756 120.400 -0.068 0.000 2.177 259 K HA 0.115 4.471 4.320 0.060 0.000 0.238 259 K C -0.421 176.169 176.600 -0.017 0.000 1.015 259 K CA -0.776 55.484 56.287 -0.044 0.000 0.922 259 K CB 1.012 33.481 32.500 -0.051 0.000 1.127 259 K HN -0.222 nan 8.250 nan 0.000 0.469 260 E N 0.100 120.294 120.200 -0.009 0.000 2.608 260 E HA -0.015 4.371 4.350 0.060 0.000 0.259 260 E C 0.116 176.724 176.600 0.013 0.000 0.951 260 E CA 1.725 58.128 56.400 0.004 0.000 0.945 260 E CB 0.079 29.781 29.700 0.004 0.000 0.916 260 E HN 0.704 nan 8.360 nan 0.000 0.477 261 G N 3.155 111.974 108.800 0.030 0.000 2.356 261 G HA2 -0.278 3.718 3.960 0.060 0.000 0.296 261 G HA3 -0.278 3.718 3.960 0.060 0.000 0.296 261 G C 0.918 175.849 174.900 0.052 0.000 1.022 261 G CA 0.594 45.724 45.100 0.049 0.000 0.961 261 G HN 0.749 nan 8.290 nan 0.000 0.510 262 G N -0.802 108.032 108.800 0.056 0.000 2.484 262 G HA2 -0.078 3.918 3.960 0.060 0.000 0.218 262 G HA3 -0.078 3.918 3.960 0.060 0.000 0.218 262 G C 1.327 176.297 174.900 0.117 0.000 1.130 262 G CA 1.316 46.449 45.100 0.054 0.000 0.784 262 G HN 0.558 nan 8.290 nan 0.000 0.543 263 Y N 1.927 122.215 120.300 -0.020 0.000 2.193 263 Y HA -0.128 4.462 4.550 0.066 0.000 0.285 263 Y C 2.574 178.446 175.900 -0.046 0.000 1.166 263 Y CA 1.289 59.373 58.100 -0.025 0.000 1.181 263 Y CB -0.073 38.383 38.460 -0.007 0.000 0.976 263 Y HN 0.207 nan 8.280 nan 0.000 0.520 264 E N -0.418 119.769 120.200 -0.023 0.000 2.077 264 E HA -0.148 4.238 4.350 0.060 0.000 0.193 264 E C 2.449 178.983 176.600 -0.110 0.000 0.989 264 E CA 1.606 57.932 56.400 -0.122 0.000 0.800 264 E CB -0.728 28.932 29.700 -0.067 0.000 0.746 264 E HN 0.411 nan 8.360 nan 0.000 0.452 265 V N 1.401 121.287 119.914 -0.046 0.000 2.407 265 V HA -0.217 3.939 4.120 0.060 0.000 0.248 265 V C 2.461 178.518 176.094 -0.061 0.000 1.055 265 V CA 1.277 63.555 62.300 -0.037 0.000 1.049 265 V CB -0.578 31.242 31.823 -0.004 0.000 0.662 265 V HN 0.144 nan 8.190 nan 0.000 0.455 266 I N -0.034 120.506 120.570 -0.049 0.000 2.127 266 I HA -0.265 3.941 4.170 0.060 0.000 0.241 266 I C 2.675 178.577 176.117 -0.358 0.000 1.075 266 I CA 1.820 63.050 61.300 -0.116 0.000 1.334 266 I CB -0.420 37.626 38.000 0.077 0.000 1.040 266 I HN 0.244 nan 8.210 nan 0.000 0.405 267 K N 0.760 120.924 120.400 -0.393 0.000 2.103 267 K HA -0.189 4.167 4.320 0.060 0.000 0.207 267 K C 2.199 178.567 176.600 -0.386 0.000 1.048 267 K CA 1.615 57.586 56.287 -0.527 0.000 0.930 267 K CB -0.312 31.915 32.500 -0.456 0.000 0.716 267 K HN 0.353 nan 8.250 nan 0.000 0.444 268 A N 1.428 124.101 122.820 -0.245 0.000 1.930 268 A HA -0.063 4.293 4.320 0.060 0.000 0.217 268 A C 2.358 179.859 177.584 -0.139 0.000 1.175 268 A CA 1.657 53.599 52.037 -0.158 0.000 0.627 268 A CB -0.542 18.401 19.000 -0.095 0.000 0.815 268 A HN 0.329 nan 8.150 nan 0.000 0.443 269 A N 0.153 122.882 122.820 -0.151 0.000 1.873 269 A HA -0.064 4.292 4.320 0.060 0.000 0.215 269 A C 2.094 179.557 177.584 -0.203 0.000 1.186 269 A CA 1.435 53.419 52.037 -0.088 0.000 0.616 269 A CB -0.629 18.378 19.000 0.011 0.000 0.823 269 A HN 0.476 nan 8.150 nan 0.000 0.442 270 I N -0.594 119.712 120.570 -0.441 0.000 2.151 270 I HA -0.292 3.914 4.170 0.060 0.000 0.243 270 I C 2.582 178.522 176.117 -0.295 0.000 1.080 270 I CA 1.844 62.882 61.300 -0.437 0.000 1.339 270 I CB -0.346 37.195 38.000 -0.765 0.000 1.039 270 I HN 0.323 nan 8.210 nan 0.000 0.409 271 E N 1.501 121.532 120.200 -0.282 0.000 2.070 271 E HA -0.234 4.152 4.350 0.060 0.000 0.197 271 E C 2.078 178.586 176.600 -0.153 0.000 1.004 271 E CA 1.626 57.907 56.400 -0.198 0.000 0.805 271 E CB -0.081 29.538 29.700 -0.136 0.000 0.744 271 E HN 0.324 nan 8.360 nan 0.000 0.451 272 K N -0.209 120.153 120.400 -0.062 0.000 2.097 272 K HA -0.099 4.257 4.320 0.060 0.000 0.206 272 K C 2.347 178.900 176.600 -0.079 0.000 1.049 272 K CA 1.060 57.401 56.287 0.090 0.000 0.933 272 K CB -0.240 32.387 32.500 0.211 0.000 0.717 272 K HN 0.217 nan 8.250 nan 0.000 0.442 273 L N 1.275 122.397 121.223 -0.169 0.000 2.093 273 L HA -0.168 4.208 4.340 0.060 0.000 0.208 273 L C 2.640 179.208 176.870 -0.502 0.000 1.085 273 L CA 1.173 55.861 54.840 -0.253 0.000 0.755 273 L CB -0.334 41.735 42.059 0.016 0.000 0.904 273 L HN 0.173 nan 8.230 nan 0.000 0.435 274 K N 0.495 120.378 120.400 -0.862 0.000 2.160 274 K HA -0.196 4.160 4.320 0.060 0.000 0.206 274 K C 1.999 178.288 176.600 -0.519 0.000 1.047 274 K CA 1.334 56.870 56.287 -1.251 0.000 0.930 274 K CB -0.031 31.897 32.500 -0.953 0.000 0.720 274 K HN 0.291 nan 8.250 nan 0.000 0.450 275 L N -0.226 120.815 121.223 -0.303 0.000 2.270 275 L HA -0.017 4.359 4.340 0.060 0.000 0.210 275 L C 1.667 178.428 176.870 -0.182 0.000 1.104 275 L CA 0.653 55.414 54.840 -0.131 0.000 0.804 275 L CB 0.008 42.115 42.059 0.080 0.000 0.937 275 L HN 0.035 nan 8.230 nan 0.000 0.450 276 R N -1.452 118.850 120.500 -0.330 0.000 2.586 276 R HA 0.072 4.448 4.340 0.060 0.000 0.336 276 R C 1.430 177.538 176.300 -0.321 0.000 1.060 276 R CA -0.147 55.710 56.100 -0.406 0.000 1.079 276 R CB -0.010 29.876 30.300 -0.690 0.000 1.317 276 R HN 0.323 nan 8.270 nan 0.000 0.568 277 H N 1.875 120.785 119.070 -0.266 0.000 2.265 277 H HA -0.174 4.418 4.556 0.059 0.000 0.295 277 H C 1.576 176.860 175.328 -0.073 0.000 1.084 277 H CA 1.963 57.952 56.048 -0.099 0.000 1.261 277 H CB 0.497 30.293 29.762 0.057 0.000 1.360 277 H HN -0.043 nan 8.280 nan 0.000 0.487 278 K N 0.478 120.911 120.400 0.055 0.000 2.077 278 K HA -0.186 4.170 4.320 0.060 0.000 0.213 278 K C 2.234 178.786 176.600 -0.082 0.000 1.051 278 K CA 2.363 58.654 56.287 0.005 0.000 0.929 278 K CB -0.063 32.458 32.500 0.035 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.505 118.642 120.200 -0.088 0.000 2.318 279 E HA -0.130 4.256 4.350 0.060 0.000 0.193 279 E C 1.788 178.344 176.600 -0.074 0.000 0.998 279 E CA 0.855 57.214 56.400 -0.070 0.000 0.859 279 E CB -0.352 29.308 29.700 -0.066 0.000 0.812 279 E HN 0.568 nan 8.360 nan 0.000 0.492 280 H N 0.847 119.699 119.070 -0.364 0.000 2.299 280 H HA -0.016 4.576 4.556 0.059 0.000 0.302 280 H C 2.184 177.051 175.328 -0.770 0.000 1.078 280 H CA 0.926 56.593 56.048 -0.634 0.000 1.323 280 H CB 0.269 29.561 29.762 -0.784 0.000 1.381 280 H HN 0.060 nan 8.280 nan 0.000 0.498 281 I N 1.284 121.556 120.570 -0.497 0.000 2.145 281 I HA -0.285 3.921 4.170 0.060 0.000 0.244 281 I C 2.771 178.821 176.117 -0.111 0.000 1.075 281 I CA 1.257 62.371 61.300 -0.310 0.000 1.332 281 I CB -1.357 36.483 38.000 -0.267 0.000 1.033 281 I HN 0.218 nan 8.210 nan 0.000 0.410 282 A N 0.102 122.864 122.820 -0.098 0.000 2.076 282 A HA -0.019 4.337 4.320 0.060 0.000 0.220 282 A C 2.149 179.739 177.584 0.010 0.000 1.160 282 A CA 1.894 53.915 52.037 -0.027 0.000 0.653 282 A CB -0.481 18.504 19.000 -0.026 0.000 0.801 282 A HN 0.468 nan 8.150 nan 0.000 0.455 283 A N -2.965 119.864 122.820 0.014 0.000 2.508 283 A HA 0.421 4.777 4.320 0.060 0.000 0.257 283 A C 0.898 178.618 177.584 0.227 0.000 1.226 283 A CA -0.326 51.759 52.037 0.081 0.000 0.947 283 A CB -0.178 18.843 19.000 0.035 0.000 1.079 283 A HN 0.528 nan 8.150 nan 0.000 0.531 284 Y N 0.942 121.217 120.300 -0.041 0.000 2.496 284 Y HA 0.344 4.931 4.550 0.062 0.000 0.313 284 Y C 1.278 177.169 175.900 -0.015 0.000 1.184 284 Y CA 0.212 58.291 58.100 -0.034 0.000 1.275 284 Y CB 0.109 38.556 38.460 -0.021 0.000 1.103 284 Y HN 0.511 nan 8.280 nan 0.000 0.513 285 G N 1.830 110.702 108.800 0.121 0.000 2.712 285 G HA2 -0.185 3.811 3.960 0.060 0.000 0.686 285 G HA3 -0.185 3.811 3.960 0.060 0.000 0.686 285 G C -0.848 174.095 174.900 0.072 0.000 1.181 285 G CA -0.857 44.283 45.100 0.066 0.000 0.762 285 G HN 0.356 nan 8.290 nan 0.000 0.641 286 E N 0.763 120.999 120.200 0.060 0.000 2.313 286 E HA 0.616 5.002 4.350 0.060 0.000 0.272 286 E C 1.155 177.788 176.600 0.056 0.000 1.038 286 E CA -0.347 56.087 56.400 0.057 0.000 0.863 286 E CB 1.605 31.335 29.700 0.051 0.000 1.060 286 E HN 2.412 nan 8.360 nan 0.000 0.402 287 G N 2.679 111.512 108.800 0.055 0.000 2.175 287 G HA2 -0.385 3.611 3.960 0.060 0.000 0.244 287 G HA3 -0.385 3.611 3.960 0.060 0.000 0.244 287 G C 0.759 175.695 174.900 0.061 0.000 0.982 287 G CA 0.388 45.520 45.100 0.054 0.000 0.641 287 G HN 0.745 nan 8.290 nan 0.000 0.527 288 N N 0.483 119.224 118.700 0.068 0.000 2.272 288 N HA -0.103 4.673 4.740 0.060 0.000 0.185 288 N C 1.984 177.543 175.510 0.081 0.000 1.014 288 N CA 1.584 54.682 53.050 0.080 0.000 0.870 288 N CB -0.075 38.471 38.487 0.098 0.000 0.975 288 N HN 0.668 nan 8.380 nan 0.000 0.433 289 E N 0.440 120.684 120.200 0.073 0.000 2.171 289 E HA -0.189 4.197 4.350 0.060 0.000 0.197 289 E C 1.593 178.237 176.600 0.073 0.000 0.997 289 E CA 1.014 57.458 56.400 0.072 0.000 0.810 289 E CB -0.066 29.672 29.700 0.062 0.000 0.738 289 E HN 0.398 nan 8.360 nan 0.000 0.467 290 R N 0.108 120.650 120.500 0.070 0.000 2.200 290 R HA 0.123 4.499 4.340 0.060 0.000 0.208 290 R C 2.291 178.640 176.300 0.081 0.000 1.033 290 R CA 0.814 56.957 56.100 0.072 0.000 1.000 290 R CB -0.052 30.287 30.300 0.064 0.000 0.906 290 R HN 0.094 nan 8.270 nan 0.000 0.462 291 R N 1.069 121.619 120.500 0.082 0.000 2.055 291 R HA 0.090 4.466 4.340 0.060 0.000 0.221 291 R C 0.335 176.701 176.300 0.109 0.000 1.154 291 R CA 0.406 56.560 56.100 0.091 0.000 0.975 291 R CB 0.027 30.377 30.300 0.083 0.000 0.869 291 R HN 0.025 nan 8.270 nan 0.000 0.437 292 L N 2.916 124.202 121.223 0.106 0.000 2.536 292 L HA 0.095 4.471 4.340 0.060 0.000 0.282 292 L C 0.578 177.506 176.870 0.097 0.000 1.174 292 L CA -0.015 54.891 54.840 0.109 0.000 0.989 292 L CB 1.002 43.133 42.059 0.120 0.000 1.311 292 L HN 0.482 nan 8.230 nan 0.000 0.455 293 T N -3.299 111.311 114.554 0.094 0.000 2.975 293 T HA 0.285 4.671 4.350 0.060 0.000 0.261 293 T C 1.326 176.054 174.700 0.047 0.000 0.984 293 T CA 0.370 62.516 62.100 0.077 0.000 0.911 293 T CB 1.020 69.945 68.868 0.095 0.000 1.127 293 T HN 0.644 nan 8.240 nan 0.000 0.514 294 G N 1.551 110.376 108.800 0.041 0.000 2.234 294 G HA2 -0.212 3.784 3.960 0.060 0.000 0.235 294 G HA3 -0.212 3.784 3.960 0.060 0.000 0.235 294 G C 0.210 175.095 174.900 -0.025 0.000 0.997 294 G CA -0.124 44.981 45.100 0.008 0.000 0.623 294 G HN 0.693 nan 8.290 nan 0.000 0.514 295 R N -0.535 119.941 120.500 -0.041 0.000 2.691 295 R HA 0.618 4.994 4.340 0.060 0.000 0.259 295 R C 0.756 177.007 176.300 -0.083 0.000 1.048 295 R CA -0.475 55.525 56.100 -0.166 0.000 1.086 295 R CB 0.315 30.407 30.300 -0.346 0.000 1.166 295 R HN 0.391 nan 8.270 nan 0.000 0.526 296 H N 1.400 120.467 119.070 -0.006 0.000 2.770 296 H HA -0.160 4.432 4.556 0.059 0.000 0.309 296 H C -0.688 174.652 175.328 0.020 0.000 1.206 296 H CA 1.103 57.155 56.048 0.006 0.000 1.147 296 H CB -1.572 28.207 29.762 0.028 0.000 1.422 296 H HN 0.880 nan 8.280 nan 0.000 0.420 297 E N -1.870 118.370 120.200 0.066 0.000 2.694 297 E HA -0.187 4.199 4.350 0.060 0.000 0.272 297 E C 0.309 176.950 176.600 0.070 0.000 1.040 297 E CA 0.999 57.429 56.400 0.051 0.000 0.809 297 E CB -1.447 28.285 29.700 0.054 0.000 1.389 297 E HN 0.776 nan 8.360 nan 0.000 0.413 298 T N -3.217 111.378 114.554 0.068 0.000 2.926 298 T HA 0.807 5.193 4.350 0.060 0.000 0.289 298 T C -0.152 174.571 174.700 0.039 0.000 1.054 298 T CA -0.406 61.737 62.100 0.072 0.000 1.015 298 T CB 2.410 71.342 68.868 0.105 0.000 1.167 298 T HN 0.382 nan 8.240 nan 0.000 0.526 299 A N 0.751 123.596 122.820 0.041 0.000 2.325 299 A HA 0.644 5.000 4.320 0.060 0.000 0.333 299 A C -0.190 177.428 177.584 0.056 0.000 1.155 299 A CA -0.715 51.336 52.037 0.024 0.000 0.814 299 A CB 0.646 19.640 19.000 -0.010 0.000 1.206 299 A HN 1.001 nan 8.150 nan 0.000 0.482 300 D N 0.982 121.409 120.400 0.044 0.000 2.525 300 D HA 0.058 4.734 4.640 0.060 0.000 0.235 300 D C 1.251 177.616 176.300 0.108 0.000 1.137 300 D CA 0.366 54.405 54.000 0.064 0.000 0.868 300 D CB 0.242 41.067 40.800 0.041 0.000 1.180 300 D HN 0.371 nan 8.370 nan 0.000 0.465 301 I N 2.123 122.771 120.570 0.130 0.000 2.264 301 I HA -0.255 3.951 4.170 0.060 0.000 0.248 301 I C 1.796 178.078 176.117 0.275 0.000 1.111 301 I CA 0.927 62.343 61.300 0.193 0.000 1.382 301 I CB -0.493 37.590 38.000 0.138 0.000 1.060 301 I HN 0.364 nan 8.210 nan 0.000 0.418 302 N N 0.586 119.381 118.700 0.158 0.000 2.300 302 N HA -0.032 4.744 4.740 0.060 0.000 0.179 302 N C 1.122 176.661 175.510 0.049 0.000 1.016 302 N CA 1.400 54.525 53.050 0.124 0.000 0.876 302 N CB -0.315 38.218 38.487 0.077 0.000 0.979 302 N HN 0.564 nan 8.380 nan 0.000 0.432 303 T N -1.849 112.710 114.554 0.009 0.000 2.918 303 T HA 0.433 4.819 4.350 0.060 0.000 0.283 303 T C -0.368 174.223 174.700 -0.181 0.000 1.001 303 T CA -0.776 61.292 62.100 -0.053 0.000 1.041 303 T CB 1.396 70.257 68.868 -0.013 0.000 1.028 303 T HN 0.034 nan 8.240 nan 0.000 0.511 304 F N 1.885 121.629 119.950 -0.343 0.000 2.469 304 F HA 0.619 5.182 4.527 0.060 0.000 0.332 304 F C -0.228 175.544 175.800 -0.047 0.000 1.103 304 F CA -0.277 57.553 58.000 -0.283 0.000 0.979 304 F CB 1.627 40.421 39.000 -0.344 0.000 1.137 304 F HN 1.006 nan 8.300 nan 0.000 0.463 305 S N 5.496 120.982 115.700 -0.357 0.000 2.579 305 S HA 0.683 5.189 4.470 0.060 0.000 0.272 305 S C -1.582 172.959 174.600 -0.097 0.000 1.141 305 S CA -0.856 57.306 58.200 -0.065 0.000 0.843 305 S CB 2.075 65.234 63.200 -0.069 0.000 1.122 305 S HN 0.976 nan 8.310 nan 0.000 0.468 306 W N 0.255 121.522 121.300 -0.056 0.000 3.075 306 W HA 0.831 5.525 4.660 0.057 0.000 0.334 306 W C -0.623 175.903 176.519 0.012 0.000 1.243 306 W CA -0.766 56.562 57.345 -0.028 0.000 1.170 306 W CB 0.949 30.448 29.460 0.065 0.000 1.452 306 W HN 1.313 nan 8.180 nan 0.000 0.572 307 G N -0.313 108.490 108.800 0.005 0.000 2.488 307 G HA2 0.404 4.400 3.960 0.060 0.000 0.301 307 G HA3 0.404 4.400 3.960 0.060 0.000 0.301 307 G C -1.192 173.757 174.900 0.082 0.000 1.339 307 G CA -0.202 44.770 45.100 -0.213 0.000 0.803 307 G HN 0.473 nan 8.290 nan 0.000 0.482 308 V N 0.522 120.448 119.914 0.020 0.000 2.339 308 V HA 0.324 4.480 4.120 0.060 0.000 0.234 308 V C 2.555 178.689 176.094 0.067 0.000 1.053 308 V CA 2.054 64.413 62.300 0.099 0.000 1.042 308 V CB -0.243 31.627 31.823 0.078 0.000 0.678 308 V HN 1.161 nan 8.190 nan 0.000 0.475 309 A N 0.632 123.466 122.820 0.025 0.000 2.640 309 A HA 0.255 4.611 4.320 0.060 0.000 0.282 309 A C 0.526 178.113 177.584 0.006 0.000 1.357 309 A CA -0.059 51.989 52.037 0.018 0.000 0.946 309 A CB -0.823 18.181 19.000 0.007 0.000 1.065 309 A HN 0.442 nan 8.150 nan 0.000 0.541 310 N N 0.694 119.398 118.700 0.008 0.000 2.469 310 N HA 0.181 4.957 4.740 0.060 0.000 0.239 310 N C 0.725 176.228 175.510 -0.012 0.000 1.053 310 N CA -0.234 52.807 53.050 -0.014 0.000 0.937 310 N CB 0.335 38.801 38.487 -0.036 0.000 1.163 310 N HN 0.336 nan 8.380 nan 0.000 0.509 311 R N 1.582 122.070 120.500 -0.020 0.000 2.316 311 R HA 0.063 4.439 4.340 0.060 0.000 0.202 311 R C 1.383 177.667 176.300 -0.026 0.000 1.029 311 R CA 0.695 56.779 56.100 -0.026 0.000 1.018 311 R CB 0.230 30.516 30.300 -0.024 0.000 0.888 311 R HN 0.515 nan 8.270 nan 0.000 0.471 312 G N -0.135 108.646 108.800 -0.031 0.000 2.985 312 G HA2 0.169 4.165 3.960 0.060 0.000 0.209 312 G HA3 0.169 4.165 3.960 0.060 0.000 0.209 312 G C 0.191 175.070 174.900 -0.036 0.000 1.165 312 G CA 0.118 45.199 45.100 -0.032 0.000 0.776 312 G HN 0.275 nan 8.290 nan 0.000 0.541 313 A N -0.582 122.215 122.820 -0.038 0.000 2.281 313 A HA 0.707 5.063 4.320 0.060 0.000 0.329 313 A C 1.385 178.929 177.584 -0.067 0.000 1.122 313 A CA -0.025 51.980 52.037 -0.054 0.000 0.850 313 A CB 1.179 20.160 19.000 -0.032 0.000 1.207 313 A HN 0.044 nan 8.150 nan 0.000 0.495 314 S N -1.113 114.490 115.700 -0.163 0.000 2.387 314 S HA 0.085 4.591 4.470 0.060 0.000 0.226 314 S C 0.557 175.092 174.600 -0.109 0.000 1.026 314 S CA 0.950 59.026 58.200 -0.207 0.000 0.972 314 S CB -0.079 62.806 63.200 -0.526 0.000 0.814 314 S HN 0.507 nan 8.310 nan 0.000 0.477 315 V N 0.988 120.866 119.914 -0.060 0.000 2.823 315 V HA 0.553 4.709 4.120 0.060 0.000 0.312 315 V C -0.326 175.903 176.094 0.225 0.000 1.072 315 V CA -1.004 61.396 62.300 0.168 0.000 0.937 315 V CB 2.058 34.053 31.823 0.287 0.000 1.013 315 V HN 0.221 nan 8.190 nan 0.000 0.430 316 R N 2.304 122.952 120.500 0.247 0.000 2.628 316 R HA 0.815 5.191 4.340 0.060 0.000 0.288 316 R C -2.195 174.266 176.300 0.268 0.000 0.980 316 R CA -0.437 55.795 56.100 0.221 0.000 0.891 316 R CB 2.239 32.605 30.300 0.110 0.000 1.188 316 R HN 0.489 nan 8.270 nan 0.000 0.450 317 V N 3.397 123.465 119.914 0.257 0.000 2.409 317 V HA 0.432 4.588 4.120 0.060 0.000 0.291 317 V C 0.737 176.864 176.094 0.055 0.000 1.020 317 V CA -0.672 61.741 62.300 0.189 0.000 0.848 317 V CB 1.460 33.450 31.823 0.279 0.000 0.990 317 V HN 0.981 nan 8.190 nan 0.000 0.430 318 G N 3.775 112.531 108.800 -0.073 0.000 2.368 318 G HA2 0.056 4.052 3.960 0.060 0.000 0.233 318 G HA3 0.056 4.052 3.960 0.060 0.000 0.233 318 G C 0.975 175.816 174.900 -0.098 0.000 1.267 318 G CA -0.240 44.799 45.100 -0.102 0.000 0.873 318 G HN 0.639 nan 8.290 nan 0.000 0.539 319 R N 0.951 121.421 120.500 -0.050 0.000 2.113 319 R HA -0.131 4.245 4.340 0.060 0.000 0.244 319 R C 2.271 178.521 176.300 -0.084 0.000 1.142 319 R CA 1.653 57.723 56.100 -0.050 0.000 0.953 319 R CB -0.672 29.617 30.300 -0.020 0.000 0.860 319 R HN 0.868 nan 8.270 nan 0.000 0.438 320 E N -0.198 119.956 120.200 -0.077 0.000 2.049 320 E HA -0.188 4.198 4.350 0.060 0.000 0.198 320 E C 1.763 178.283 176.600 -0.134 0.000 1.007 320 E CA 2.138 58.492 56.400 -0.077 0.000 0.809 320 E CB -0.017 29.661 29.700 -0.036 0.000 0.749 320 E HN 0.466 nan 8.360 nan 0.000 0.450 321 T N -1.278 113.145 114.554 -0.217 0.000 2.995 321 T HA -0.121 4.265 4.350 0.060 0.000 0.269 321 T C 1.728 176.188 174.700 -0.400 0.000 1.091 321 T CA 1.314 63.250 62.100 -0.273 0.000 1.128 321 T CB 0.022 68.686 68.868 -0.340 0.000 0.891 321 T HN 0.196 nan 8.240 nan 0.000 0.492 322 E N 0.600 120.551 120.200 -0.414 0.000 2.047 322 E HA -0.196 4.190 4.350 0.060 0.000 0.191 322 E C 2.333 178.741 176.600 -0.319 0.000 0.987 322 E CA 0.938 56.996 56.400 -0.570 0.000 0.799 322 E CB -0.270 29.260 29.700 -0.283 0.000 0.752 322 E HN 0.683 nan 8.360 nan 0.000 0.449 323 Q N 0.017 119.713 119.800 -0.172 0.000 2.291 323 Q HA -0.070 4.306 4.340 0.060 0.000 0.205 323 Q C 1.044 176.999 176.000 -0.075 0.000 0.970 323 Q CA 0.958 56.709 55.803 -0.087 0.000 0.876 323 Q CB 0.049 28.755 28.738 -0.055 0.000 0.935 323 Q HN 0.344 nan 8.270 nan 0.000 0.455 324 N N -1.395 117.243 118.700 -0.104 0.000 2.236 324 N HA 0.074 4.850 4.740 0.060 0.000 0.196 324 N C 0.575 176.050 175.510 -0.058 0.000 1.114 324 N CA 0.305 53.316 53.050 -0.064 0.000 0.859 324 N CB 0.732 39.189 38.487 -0.050 0.000 0.982 324 N HN 0.312 nan 8.380 nan 0.000 0.493 325 G N 2.313 111.052 108.800 -0.100 0.000 2.200 325 G HA2 -0.342 3.654 3.960 0.060 0.000 0.268 325 G HA3 -0.342 3.654 3.960 0.060 0.000 0.268 325 G C -0.052 174.858 174.900 0.017 0.000 0.986 325 G CA 1.258 46.350 45.100 -0.012 0.000 0.677 325 G HN 0.534 nan 8.290 nan 0.000 0.532 326 K N -2.269 118.098 120.400 -0.054 0.000 2.550 326 K HA 0.724 5.080 4.320 0.060 0.000 0.252 326 K C 0.230 176.805 176.600 -0.042 0.000 0.943 326 K CA -0.462 55.816 56.287 -0.016 0.000 0.806 326 K CB 1.762 34.262 32.500 0.000 0.000 1.289 326 K HN 1.196 nan 8.250 nan 0.000 0.435 327 G N 1.651 110.446 108.800 -0.008 0.000 2.570 327 G HA2 0.256 4.252 3.960 0.060 0.000 0.072 327 G HA3 0.256 4.252 3.960 0.060 0.000 0.072 327 G C -1.914 173.071 174.900 0.141 0.000 1.030 327 G CA 0.107 45.223 45.100 0.027 0.000 1.277 327 G HN 0.892 nan 8.290 nan 0.000 0.559 328 Y N -0.499 119.863 120.300 0.103 0.000 2.609 328 Y HA 0.808 5.385 4.550 0.044 0.000 0.336 328 Y C -1.009 175.035 175.900 0.241 0.000 1.129 328 Y CA -2.272 55.907 58.100 0.131 0.000 1.040 328 Y CB 0.920 39.414 38.460 0.057 0.000 1.310 328 Y HN 1.008 nan 8.280 nan 0.000 0.460 329 F N -0.511 119.638 119.950 0.331 0.000 2.598 329 F HA 0.761 5.326 4.527 0.062 0.000 0.327 329 F C -0.780 175.250 175.800 0.383 0.000 1.057 329 F CA -1.216 56.944 58.000 0.266 0.000 0.957 329 F CB 2.225 41.340 39.000 0.190 0.000 1.278 329 F HN 0.703 nan 8.300 nan 0.000 0.484 330 E N 1.813 122.222 120.200 0.348 0.000 2.114 330 E HA 0.113 4.499 4.350 0.060 0.000 0.266 330 E C -1.652 175.089 176.600 0.234 0.000 0.896 330 E CA -0.699 55.828 56.400 0.213 0.000 0.750 330 E CB 0.989 30.805 29.700 0.194 0.000 1.121 330 E HN 0.713 nan 8.360 nan 0.000 0.413 331 D N 4.319 124.833 120.400 0.190 0.000 2.352 331 D HA 0.071 4.747 4.640 0.060 0.000 0.245 331 D C 0.370 176.767 176.300 0.162 0.000 1.224 331 D CA -0.082 54.073 54.000 0.258 0.000 0.879 331 D CB 0.553 41.542 40.800 0.315 0.000 1.057 331 D HN 0.457 nan 8.370 nan 0.000 0.491 332 R N 2.983 123.541 120.500 0.097 0.000 2.320 332 R HA 0.158 4.534 4.340 0.060 0.000 0.211 332 R C 1.494 177.896 176.300 0.170 0.000 0.931 332 R CA -0.007 56.100 56.100 0.010 0.000 1.071 332 R CB 0.541 30.734 30.300 -0.179 0.000 1.025 332 R HN 0.293 nan 8.270 nan 0.000 0.495 333 R N 0.729 121.370 120.500 0.235 0.000 2.127 333 R HA 0.043 4.419 4.340 0.060 0.000 0.217 333 R C -1.673 174.791 176.300 0.274 0.000 1.074 333 R CA 0.185 56.475 56.100 0.317 0.000 0.991 333 R CB -0.915 29.668 30.300 0.472 0.000 0.895 333 R HN 0.135 nan 8.270 nan 0.000 0.450 334 P HA 0.057 nan 4.420 nan 0.000 0.271 334 P C -0.884 176.371 177.300 -0.076 0.000 1.216 334 P CA 0.162 63.095 63.100 -0.279 0.000 0.776 334 P CB 1.189 32.521 31.700 -0.613 0.000 0.881 335 A N 2.459 125.254 122.820 -0.041 0.000 2.313 335 A HA 0.299 4.655 4.320 0.060 0.000 0.261 335 A C 1.567 179.107 177.584 -0.072 0.000 1.090 335 A CA 0.215 52.242 52.037 -0.016 0.000 0.807 335 A CB -0.275 18.741 19.000 0.026 0.000 1.055 335 A HN 0.580 nan 8.150 nan 0.000 0.492 336 S N 0.510 116.187 115.700 -0.039 0.000 2.440 336 S HA -0.178 4.328 4.470 0.060 0.000 0.238 336 S C 0.914 175.482 174.600 -0.053 0.000 1.010 336 S CA 1.331 59.512 58.200 -0.032 0.000 0.972 336 S CB -0.531 62.714 63.200 0.075 0.000 0.774 336 S HN 0.886 nan 8.310 nan 0.000 0.501 337 N N 1.227 119.909 118.700 -0.030 0.000 2.276 337 N HA 0.119 4.895 4.740 0.060 0.000 0.212 337 N C 0.455 175.900 175.510 -0.109 0.000 1.127 337 N CA -0.293 52.722 53.050 -0.060 0.000 0.834 337 N CB -0.423 38.094 38.487 0.050 0.000 1.014 337 N HN 0.468 nan 8.380 nan 0.000 0.491 338 M N 1.156 120.661 119.600 -0.158 0.000 2.250 338 M HA 0.011 4.527 4.480 0.060 0.000 0.337 338 M C -0.696 175.474 176.300 -0.218 0.000 1.161 338 M CA 0.497 55.693 55.300 -0.173 0.000 1.088 338 M CB 0.438 32.886 32.600 -0.252 0.000 1.639 338 M HN 0.009 nan 8.290 nan 0.000 0.447 339 D N 7.318 127.672 120.400 -0.076 0.000 2.339 339 D HA 0.271 4.947 4.640 0.060 0.000 0.241 339 D C -1.818 174.425 176.300 -0.094 0.000 1.183 339 D CA -1.887 52.130 54.000 0.028 0.000 0.859 339 D CB 1.216 42.171 40.800 0.257 0.000 1.067 339 D HN 0.401 nan 8.370 nan 0.000 0.484 340 P HA -0.187 nan 4.420 nan 0.000 0.218 340 P C 1.083 178.319 177.300 -0.107 0.000 1.149 340 P CA 0.892 63.801 63.100 -0.318 0.000 0.817 340 P CB 0.159 31.543 31.700 -0.527 0.000 0.785 341 Y N 0.427 120.791 120.300 0.107 0.000 2.081 341 Y HA -0.178 4.409 4.550 0.061 0.000 0.280 341 Y C 2.734 178.682 175.900 0.080 0.000 1.163 341 Y CA 0.763 58.947 58.100 0.140 0.000 1.135 341 Y CB -1.831 36.755 38.460 0.209 0.000 0.970 341 Y HN -0.232 nan 8.280 nan 0.000 0.498 342 V N -1.094 118.953 119.914 0.222 0.000 2.261 342 V HA -0.256 3.900 4.120 0.060 0.000 0.246 342 V C 2.318 178.433 176.094 0.033 0.000 1.047 342 V CA 1.732 64.098 62.300 0.110 0.000 1.015 342 V CB -0.920 30.961 31.823 0.097 0.000 0.642 342 V HN 0.236 nan 8.190 nan 0.000 0.446 343 V N -0.866 119.031 119.914 -0.028 0.000 2.427 343 V HA -0.243 3.913 4.120 0.060 0.000 0.248 343 V C 2.599 178.643 176.094 -0.084 0.000 1.051 343 V CA 2.520 64.762 62.300 -0.096 0.000 1.048 343 V CB -0.596 31.039 31.823 -0.312 0.000 0.666 343 V HN 0.617 nan 8.190 nan 0.000 0.456 344 T N -0.142 114.340 114.554 -0.120 0.000 2.777 344 T HA -0.141 4.245 4.350 0.060 0.000 0.266 344 T C 2.126 176.849 174.700 0.038 0.000 1.040 344 T CA 1.984 63.926 62.100 -0.264 0.000 1.141 344 T CB -0.156 68.409 68.868 -0.505 0.000 0.868 344 T HN 0.738 nan 8.240 nan 0.000 0.444 345 S N 0.450 116.205 115.700 0.093 0.000 2.388 345 S HA 0.020 4.526 4.470 0.060 0.000 0.223 345 S C 2.194 176.747 174.600 -0.079 0.000 1.034 345 S CA 0.930 59.061 58.200 -0.115 0.000 0.963 345 S CB -0.622 62.452 63.200 -0.209 0.000 0.827 345 S HN 0.485 nan 8.310 nan 0.000 0.481 346 M N 1.260 120.835 119.600 -0.042 0.000 2.144 346 M HA -0.040 4.476 4.480 0.060 0.000 0.260 346 M C 1.922 178.245 176.300 0.039 0.000 1.067 346 M CA 1.629 56.895 55.300 -0.056 0.000 1.095 346 M CB -0.433 32.057 32.600 -0.183 0.000 1.365 346 M HN 0.360 nan 8.290 nan 0.000 0.406 347 I N -0.200 120.411 120.570 0.068 0.000 2.179 347 I HA -0.267 3.939 4.170 0.060 0.000 0.242 347 I C 2.553 178.702 176.117 0.052 0.000 1.088 347 I CA 1.235 62.597 61.300 0.104 0.000 1.357 347 I CB -0.600 37.376 38.000 -0.039 0.000 1.051 347 I HN 0.380 nan 8.210 nan 0.000 0.409 348 A N -0.012 122.875 122.820 0.111 0.000 1.902 348 A HA -0.260 4.096 4.320 0.060 0.000 0.217 348 A C 2.327 180.000 177.584 0.148 0.000 1.181 348 A CA 1.787 53.954 52.037 0.217 0.000 0.623 348 A CB -0.599 18.535 19.000 0.224 0.000 0.818 348 A HN 0.454 nan 8.150 nan 0.000 0.443 349 E N -0.878 119.363 120.200 0.069 0.000 2.051 349 E HA -0.146 4.240 4.350 0.060 0.000 0.192 349 E C 1.769 178.455 176.600 0.145 0.000 0.991 349 E CA 1.609 58.055 56.400 0.076 0.000 0.799 349 E CB -0.128 29.585 29.700 0.022 0.000 0.748 349 E HN 0.522 nan 8.360 nan 0.000 0.449 350 T N -0.380 114.253 114.554 0.133 0.000 3.051 350 T HA -0.052 4.334 4.350 0.060 0.000 0.269 350 T C 1.503 176.336 174.700 0.222 0.000 1.127 350 T CA 1.224 63.385 62.100 0.102 0.000 1.107 350 T CB -0.021 68.839 68.868 -0.013 0.000 0.898 350 T HN 0.093 nan 8.240 nan 0.000 0.517 351 T N 0.089 114.785 114.554 0.237 0.000 3.000 351 T HA 0.385 4.771 4.350 0.060 0.000 0.248 351 T C 1.494 176.343 174.700 0.250 0.000 1.034 351 T CA 0.014 62.278 62.100 0.274 0.000 1.060 351 T CB 0.252 69.348 68.868 0.381 0.000 0.983 351 T HN 0.236 nan 8.240 nan 0.000 0.482 352 I N -0.463 120.244 120.570 0.228 0.000 3.523 352 I HA 0.093 4.299 4.170 0.060 0.000 0.244 352 I C 2.174 178.382 176.117 0.152 0.000 1.110 352 I CA 0.240 61.645 61.300 0.175 0.000 1.517 352 I CB -0.187 37.914 38.000 0.168 0.000 1.505 352 I HN -0.089 nan 8.210 nan 0.000 0.460 353 V N 0.405 120.412 119.914 0.155 0.000 2.233 353 V HA -0.259 3.897 4.120 0.060 0.000 0.247 353 V C 0.894 177.095 176.094 0.177 0.000 1.050 353 V CA 1.410 63.794 62.300 0.140 0.000 1.010 353 V CB -0.565 31.332 31.823 0.124 0.000 0.637 353 V HN 0.500 nan 8.190 nan 0.000 0.444 354 W N 1.488 122.804 121.300 0.026 0.000 2.158 354 W HA 0.392 5.088 4.660 0.059 0.000 0.339 354 W C 0.394 176.917 176.519 0.007 0.000 1.294 354 W CA 0.190 57.544 57.345 0.016 0.000 1.231 354 W CB 0.332 29.803 29.460 0.018 0.000 1.143 354 W HN -0.012 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.987 120.400 -0.688 0.000 2.780 355 K HA 0.000 4.356 4.320 0.060 0.000 0.191 355 K CA 0.000 55.860 56.287 -0.711 0.000 0.838 355 K CB 0.000 32.301 32.500 -0.331 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543