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 2o2z_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKKKNVIVF GGGTGLSVLL RGLKTFPVSI TAIVTVADDG GSSGRLRKEL DATA SEQUENCE DIPPPGDVRN VLVALSEVEP LLEQLFQHRF ENGXGLSGHS LGNLLLAGXT DATA SEQUENCE SITGDFARGI SEXSKVLNVR GKVLPASNRS IILHGEXEDG TIVTGESSIP DATA SEQUENCE KAGKKIKRVF LTPKDTKPLR EGLEAIRKAD VIVIGPGSLY TSVLPNLLVP DATA SEQUENCE GICEAIKQST ARKVYICNVX TQNGETDGYT ASDHLQAIXD HCGVGIVDDI DATA SEQUENCE LVHGEPISDT VKAKYAKEKA EPVIVDEHKL KALGVGTISD YFVLEQXXVL DATA SEQUENCE RHNASKVSEA ILE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 K N 2.931 123.338 120.400 0.012 0.000 2.297 3 K HA 0.247 4.567 4.320 -0.000 0.000 0.286 3 K C 0.029 176.636 176.600 0.013 0.000 1.053 3 K CA -0.351 55.946 56.287 0.016 0.000 0.940 3 K CB 1.111 33.618 32.500 0.013 0.000 1.019 3 K HN 0.228 nan 8.250 nan 0.000 0.475 4 K N 2.269 122.679 120.400 0.017 0.000 2.401 4 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 4 K C -0.179 176.421 176.600 -0.000 0.000 1.018 4 K CA -0.224 56.068 56.287 0.009 0.000 0.981 4 K CB 0.371 32.877 32.500 0.010 0.000 0.933 4 K HN 0.411 nan 8.250 nan 0.000 0.477 5 N N 2.075 120.771 118.700 -0.006 0.000 2.430 5 N HA 0.126 4.866 4.740 -0.000 0.000 0.265 5 N C -1.065 174.431 175.510 -0.024 0.000 1.100 5 N CA -0.123 52.917 53.050 -0.015 0.000 0.961 5 N CB 1.147 39.626 38.487 -0.015 0.000 1.075 5 N HN 0.127 nan 8.380 nan 0.000 0.478 6 V N 3.661 123.552 119.914 -0.037 0.000 2.487 6 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 6 V C 0.140 176.186 176.094 -0.079 0.000 1.028 6 V CA -0.892 61.377 62.300 -0.052 0.000 0.860 6 V CB 1.917 33.705 31.823 -0.059 0.000 0.991 6 V HN 0.504 nan 8.190 nan 0.000 0.427 7 I N 5.246 125.760 120.570 -0.095 0.000 2.404 7 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 7 I C -0.959 175.032 176.117 -0.210 0.000 0.992 7 I CA -0.346 60.846 61.300 -0.180 0.000 1.149 7 I CB 1.602 39.480 38.000 -0.202 0.000 1.315 7 I HN 0.412 nan 8.210 nan 0.000 0.446 8 V N 7.573 127.318 119.914 -0.281 0.000 2.540 8 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 8 V C -0.782 175.124 176.094 -0.313 0.000 1.035 8 V CA -0.528 61.653 62.300 -0.198 0.000 0.873 8 V CB 1.505 33.261 31.823 -0.112 0.000 0.992 8 V HN 0.467 nan 8.190 nan 0.000 0.428 9 F N 2.810 122.756 119.950 -0.007 0.000 2.427 9 F HA 0.874 5.401 4.527 -0.000 0.000 0.346 9 F C 0.860 176.664 175.800 0.007 0.000 1.120 9 F CA 0.120 58.122 58.000 0.004 0.000 1.033 9 F CB 1.948 40.953 39.000 0.008 0.000 1.126 9 F HN 0.744 nan 8.300 nan 0.000 0.462 10 G N 0.880 109.788 108.800 0.181 0.000 2.494 10 G HA2 0.505 4.465 3.960 -0.000 0.000 0.308 10 G HA3 0.505 4.465 3.960 -0.000 0.000 0.308 10 G C -0.540 174.416 174.900 0.092 0.000 1.263 10 G CA -0.046 45.125 45.100 0.118 0.000 0.840 10 G HN 0.878 nan 8.290 nan 0.000 0.479 11 G N -1.242 107.600 108.800 0.071 0.000 2.665 11 G HA2 0.563 4.523 3.960 -0.000 0.000 0.204 11 G HA3 0.563 4.523 3.960 -0.000 0.000 0.204 11 G C 1.004 175.938 174.900 0.057 0.000 1.883 11 G CA 1.163 46.302 45.100 0.065 0.000 0.734 11 G HN 1.441 nan 8.290 nan 0.000 0.811 12 G N -0.464 108.368 108.800 0.052 0.000 2.548 12 G HA2 0.260 4.220 3.960 -0.000 0.000 0.221 12 G HA3 0.260 4.220 3.960 -0.000 0.000 0.221 12 G C 1.790 176.718 174.900 0.047 0.000 1.796 12 G CA 2.134 47.264 45.100 0.050 0.000 0.889 12 G HN 0.890 nan 8.290 nan 0.000 0.599 13 T N -1.170 113.411 114.554 0.046 0.000 2.976 13 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 13 T C 2.400 177.128 174.700 0.046 0.000 1.051 13 T CA 1.663 63.790 62.100 0.045 0.000 1.141 13 T CB -0.455 68.441 68.868 0.045 0.000 0.881 13 T HN 0.340 nan 8.240 nan 0.000 0.461 14 G N 1.766 110.595 108.800 0.049 0.000 2.421 14 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.216 14 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.216 14 G C 1.474 176.392 174.900 0.029 0.000 1.171 14 G CA 1.059 46.189 45.100 0.050 0.000 0.775 14 G HN 0.469 nan 8.290 nan 0.000 0.543 15 L N 1.123 122.362 121.223 0.026 0.000 2.046 15 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 15 L C 2.925 179.801 176.870 0.010 0.000 1.077 15 L CA 2.261 57.108 54.840 0.012 0.000 0.747 15 L CB -0.750 41.322 42.059 0.021 0.000 0.896 15 L HN 0.177 nan 8.230 nan 0.000 0.432 16 S N -1.211 114.502 115.700 0.023 0.000 2.356 16 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 16 S C 1.986 176.600 174.600 0.024 0.000 1.032 16 S CA 1.374 59.589 58.200 0.024 0.000 1.005 16 S CB -0.396 62.825 63.200 0.035 0.000 0.867 16 S HN 0.332 nan 8.310 nan 0.000 0.449 17 V N 1.999 121.932 119.914 0.031 0.000 2.287 17 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 17 V C 2.278 178.389 176.094 0.027 0.000 1.053 17 V CA 1.729 64.051 62.300 0.036 0.000 1.027 17 V CB -0.672 31.181 31.823 0.051 0.000 0.646 17 V HN 0.383 nan 8.190 nan 0.000 0.447 18 L N -0.371 120.857 121.223 0.008 0.000 2.017 18 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 18 L C 2.182 179.038 176.870 -0.022 0.000 1.073 18 L CA 1.868 56.693 54.840 -0.025 0.000 0.745 18 L CB -0.595 41.420 42.059 -0.072 0.000 0.894 18 L HN 0.200 nan 8.230 nan 0.000 0.432 19 L N -0.694 120.520 121.223 -0.016 0.000 2.083 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 19 L C 2.790 179.666 176.870 0.009 0.000 1.083 19 L CA 1.367 56.198 54.840 -0.014 0.000 0.752 19 L CB -0.541 41.508 42.059 -0.016 0.000 0.899 19 L HN 0.340 nan 8.230 nan 0.000 0.433 20 R N 0.160 120.671 120.500 0.019 0.000 2.105 20 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 20 R C 2.156 178.489 176.300 0.054 0.000 1.135 20 R CA 1.607 57.726 56.100 0.030 0.000 0.967 20 R CB -0.317 30.001 30.300 0.031 0.000 0.861 20 R HN 0.403 nan 8.270 nan 0.000 0.442 21 G N 0.486 109.326 108.800 0.066 0.000 2.408 21 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 21 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 21 G C 1.231 176.240 174.900 0.182 0.000 1.177 21 G CA 0.151 45.326 45.100 0.126 0.000 0.802 21 G HN 0.271 nan 8.290 nan 0.000 0.533 22 L N 1.763 123.024 121.223 0.063 0.000 2.127 22 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 22 L C 2.837 179.789 176.870 0.137 0.000 1.089 22 L CA 2.312 57.159 54.840 0.012 0.000 0.757 22 L CB -0.390 41.613 42.059 -0.094 0.000 0.899 22 L HN 0.456 nan 8.230 nan 0.000 0.434 23 K N -1.612 118.848 120.400 0.100 0.000 2.362 23 K HA -0.114 4.206 4.320 -0.000 0.000 0.200 23 K C 1.575 178.239 176.600 0.107 0.000 1.046 23 K CA 1.516 57.851 56.287 0.079 0.000 0.952 23 K CB -0.825 31.697 32.500 0.036 0.000 0.753 23 K HN 0.494 nan 8.250 nan 0.000 0.466 24 T N -1.804 112.847 114.554 0.161 0.000 3.088 24 T HA 0.077 4.427 4.350 -0.000 0.000 0.259 24 T C 0.398 175.124 174.700 0.042 0.000 1.122 24 T CA -0.288 61.860 62.100 0.080 0.000 1.095 24 T CB -0.306 68.578 68.868 0.028 0.000 0.930 24 T HN 0.042 nan 8.240 nan 0.000 0.508 25 F N 2.833 122.778 119.950 -0.007 0.000 2.368 25 F HA 0.447 4.974 4.527 -0.000 0.000 0.315 25 F C -1.896 173.899 175.800 -0.009 0.000 1.145 25 F CA -2.501 55.496 58.000 -0.005 0.000 1.095 25 F CB 0.453 39.450 39.000 -0.004 0.000 1.286 25 F HN -0.094 nan 8.300 nan 0.000 0.530 26 P HA 0.202 nan 4.420 nan 0.000 0.238 26 P C -1.254 176.099 177.300 0.088 0.000 1.794 26 P CA 0.126 63.278 63.100 0.086 0.000 1.088 26 P CB 0.017 31.750 31.700 0.054 0.000 1.923 27 V N -0.991 118.969 119.914 0.077 0.000 3.087 27 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 27 V C -0.430 175.676 176.094 0.021 0.000 1.187 27 V CA -0.932 61.395 62.300 0.045 0.000 0.999 27 V CB 2.039 33.886 31.823 0.039 0.000 1.049 27 V HN 0.088 nan 8.190 nan 0.000 0.431 28 S N 3.561 119.262 115.700 0.003 0.000 2.422 28 S HA 0.712 5.182 4.470 -0.000 0.000 0.308 28 S C -0.278 174.307 174.600 -0.025 0.000 1.097 28 S CA -0.321 57.872 58.200 -0.010 0.000 1.099 28 S CB 0.522 63.714 63.200 -0.013 0.000 0.976 28 S HN 0.635 nan 8.310 nan 0.000 0.471 29 I N 3.016 123.567 120.570 -0.031 0.000 2.353 29 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 29 I C 0.098 176.176 176.117 -0.066 0.000 0.992 29 I CA -0.188 61.081 61.300 -0.051 0.000 1.268 29 I CB 1.626 39.598 38.000 -0.046 0.000 1.387 29 I HN 0.405 nan 8.210 nan 0.000 0.478 30 T N 5.457 119.956 114.554 -0.092 0.000 2.812 30 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 30 T C -0.364 174.241 174.700 -0.159 0.000 0.990 30 T CA -0.567 61.465 62.100 -0.114 0.000 0.960 30 T CB 1.510 70.306 68.868 -0.120 0.000 0.948 30 T HN 0.642 nan 8.240 nan 0.000 0.438 31 A N 4.053 126.788 122.820 -0.141 0.000 2.303 31 A HA 0.802 5.122 4.320 -0.000 0.000 0.320 31 A C -0.384 177.104 177.584 -0.161 0.000 1.192 31 A CA -0.724 51.221 52.037 -0.153 0.000 0.821 31 A CB 0.398 19.343 19.000 -0.091 0.000 1.188 31 A HN 0.876 nan 8.150 nan 0.000 0.492 32 I N 3.311 123.745 120.570 -0.228 0.000 2.362 32 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 32 I C -0.828 175.288 176.117 -0.002 0.000 0.994 32 I CA -0.746 60.471 61.300 -0.139 0.000 1.158 32 I CB 1.793 39.652 38.000 -0.234 0.000 1.315 32 I HN 0.291 nan 8.210 nan 0.000 0.451 33 V N 4.498 124.438 119.914 0.044 0.000 2.448 33 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 33 V C 0.488 176.652 176.094 0.117 0.000 1.025 33 V CA -0.676 61.671 62.300 0.079 0.000 0.859 33 V CB 1.768 33.629 31.823 0.064 0.000 0.988 33 V HN 0.779 nan 8.190 nan 0.000 0.431 34 T N 3.381 118.004 114.554 0.115 0.000 2.934 34 T HA 0.131 4.481 4.350 -0.000 0.000 0.306 34 T C 0.516 175.279 174.700 0.106 0.000 1.042 34 T CA 0.542 62.704 62.100 0.104 0.000 1.145 34 T CB 0.583 69.496 68.868 0.076 0.000 0.982 34 T HN 1.018 nan 8.240 nan 0.000 0.544 35 V N 2.704 122.675 119.914 0.095 0.000 2.940 35 V HA 0.712 4.832 4.120 -0.000 0.000 0.366 35 V C 1.170 177.274 176.094 0.016 0.000 1.353 35 V CA 0.197 62.540 62.300 0.072 0.000 1.232 35 V CB -0.295 31.586 31.823 0.097 0.000 1.278 35 V HN 0.874 nan 8.190 nan 0.000 0.546 36 A N -0.660 122.168 122.820 0.012 0.000 2.303 36 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 36 A C 0.597 178.161 177.584 -0.034 0.000 1.205 36 A CA 0.004 52.028 52.037 -0.021 0.000 0.875 36 A CB -0.177 18.808 19.000 -0.025 0.000 0.910 36 A HN 0.538 nan 8.150 nan 0.000 0.501 37 D N 1.220 121.611 120.400 -0.014 0.000 2.400 37 D HA 0.302 4.942 4.640 -0.000 0.000 0.238 37 D C 0.148 176.430 176.300 -0.030 0.000 1.157 37 D CA 0.782 54.772 54.000 -0.016 0.000 0.889 37 D CB 0.832 41.635 40.800 0.005 0.000 1.199 37 D HN 0.452 nan 8.370 nan 0.000 0.436 38 D N -0.776 119.605 120.400 -0.033 0.000 2.602 38 D HA 0.177 4.817 4.640 -0.000 0.000 0.265 38 D C 0.545 176.830 176.300 -0.025 0.000 1.454 38 D CA -0.558 53.421 54.000 -0.034 0.000 0.795 38 D CB -0.303 40.467 40.800 -0.050 0.000 1.140 38 D HN 0.309 nan 8.370 nan 0.000 0.486 39 G N -0.770 108.019 108.800 -0.018 0.000 2.511 39 G HA2 0.604 4.564 3.960 -0.000 0.000 0.316 39 G HA3 0.604 4.564 3.960 -0.000 0.000 0.316 39 G C 0.712 175.607 174.900 -0.009 0.000 1.210 39 G CA 0.041 45.131 45.100 -0.015 0.000 0.969 39 G HN 0.623 nan 8.290 nan 0.000 0.492 40 G N -0.494 108.296 108.800 -0.017 0.000 2.601 40 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.261 40 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.261 40 G C 1.522 176.411 174.900 -0.018 0.000 1.289 40 G CA 0.942 46.028 45.100 -0.023 0.000 0.920 40 G HN 1.719 nan 8.290 nan 0.000 0.571 41 S N -0.828 114.865 115.700 -0.011 0.000 2.359 41 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 41 S C 2.676 177.364 174.600 0.146 0.000 1.035 41 S CA 2.525 60.769 58.200 0.074 0.000 1.018 41 S CB -0.647 62.645 63.200 0.153 0.000 0.876 41 S HN 1.210 nan 8.310 nan 0.000 0.448 42 S N 0.471 116.219 115.700 0.080 0.000 2.372 42 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 42 S C 1.966 176.583 174.600 0.028 0.000 1.044 42 S CA 1.469 59.699 58.200 0.049 0.000 1.050 42 S CB -1.185 62.034 63.200 0.032 0.000 0.901 42 S HN 0.768 nan 8.310 nan 0.000 0.447 43 G N 1.602 110.414 108.800 0.020 0.000 2.402 43 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 43 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 43 G C 1.461 176.371 174.900 0.017 0.000 1.162 43 G CA 0.356 45.458 45.100 0.003 0.000 0.777 43 G HN 0.421 nan 8.290 nan 0.000 0.539 44 R N -0.001 120.530 120.500 0.052 0.000 2.081 44 R HA 0.056 4.395 4.340 -0.000 0.000 0.235 44 R C 2.603 178.950 176.300 0.077 0.000 1.131 44 R CA 0.875 57.021 56.100 0.078 0.000 0.960 44 R CB -0.687 29.689 30.300 0.127 0.000 0.856 44 R HN 0.339 nan 8.270 nan 0.000 0.436 45 L N 0.434 121.710 121.223 0.088 0.000 2.093 45 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 45 L C 2.916 179.766 176.870 -0.033 0.000 1.085 45 L CA 1.187 56.025 54.840 -0.004 0.000 0.755 45 L CB -0.482 41.551 42.059 -0.043 0.000 0.904 45 L HN 0.202 nan 8.230 nan 0.000 0.435 46 R N 1.036 121.515 120.500 -0.035 0.000 2.097 46 R HA -0.256 4.084 4.340 -0.000 0.000 0.236 46 R C 2.627 178.899 176.300 -0.047 0.000 1.135 46 R CA 2.554 58.617 56.100 -0.063 0.000 0.934 46 R CB -0.264 29.999 30.300 -0.061 0.000 0.846 46 R HN 0.239 nan 8.270 nan 0.000 0.431 47 K N 1.098 121.481 120.400 -0.027 0.000 2.002 47 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 47 K C 1.985 178.574 176.600 -0.018 0.000 1.048 47 K CA 1.962 58.237 56.287 -0.020 0.000 0.930 47 K CB -0.815 31.679 32.500 -0.011 0.000 0.714 47 K HN 0.607 nan 8.250 nan 0.000 0.438 48 E N -0.245 119.948 120.200 -0.012 0.000 2.216 48 E HA 0.130 4.480 4.350 -0.000 0.000 0.192 48 E C 1.743 178.329 176.600 -0.025 0.000 0.988 48 E CA 0.810 57.203 56.400 -0.012 0.000 0.834 48 E CB 0.123 29.823 29.700 0.000 0.000 0.772 48 E HN 0.474 nan 8.360 nan 0.000 0.479 49 L N 0.152 121.353 121.223 -0.036 0.000 2.693 49 L HA 0.147 4.487 4.340 -0.000 0.000 0.235 49 L C 0.050 176.895 176.870 -0.042 0.000 1.127 49 L CA -0.249 54.566 54.840 -0.042 0.000 0.914 49 L CB 0.250 42.277 42.059 -0.053 0.000 1.193 49 L HN 0.016 nan 8.230 nan 0.000 0.502 50 D N 1.981 122.355 120.400 -0.044 0.000 2.699 50 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 50 D C -0.221 176.037 176.300 -0.070 0.000 1.136 50 D CA 0.731 54.702 54.000 -0.048 0.000 0.668 50 D CB -0.768 40.014 40.800 -0.031 0.000 1.060 50 D HN 0.527 nan 8.370 nan 0.000 0.429 51 I N -4.583 115.923 120.570 -0.107 0.000 3.067 51 I HA 0.797 4.967 4.170 -0.000 0.000 0.312 51 I C -2.434 173.523 176.117 -0.267 0.000 1.073 51 I CA -2.686 58.506 61.300 -0.180 0.000 1.016 51 I CB 2.045 39.936 38.000 -0.183 0.000 1.227 51 I HN -0.301 nan 8.210 nan 0.000 0.456 52 P HA 0.223 nan 4.420 nan 0.000 0.272 52 P C -2.579 174.434 177.300 -0.478 0.000 1.223 52 P CA -1.138 61.651 63.100 -0.518 0.000 0.784 52 P CB -0.233 30.950 31.700 -0.862 0.000 0.923 53 P HA 0.057 nan 4.420 nan 0.000 0.266 53 P C -2.049 175.228 177.300 -0.038 0.000 1.215 53 P CA -1.174 61.859 63.100 -0.111 0.000 0.763 53 P CB 0.058 31.732 31.700 -0.043 0.000 0.806 54 P HA 0.017 nan 4.420 nan 0.000 0.251 54 P C 1.534 178.942 177.300 0.179 0.000 1.223 54 P CA 0.604 63.829 63.100 0.209 0.000 0.796 54 P CB -0.037 31.771 31.700 0.181 0.000 1.068 55 G N 1.102 109.967 108.800 0.109 0.000 2.421 55 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 55 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 55 G C 1.220 176.180 174.900 0.100 0.000 1.171 55 G CA 0.751 45.906 45.100 0.090 0.000 0.775 55 G HN 0.136 nan 8.290 nan 0.000 0.543 56 D N 0.164 120.624 120.400 0.100 0.000 2.144 56 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 56 D C 2.754 179.117 176.300 0.104 0.000 0.984 56 D CA 0.556 54.611 54.000 0.093 0.000 0.834 56 D CB -0.402 40.449 40.800 0.084 0.000 0.955 56 D HN 0.176 nan 8.370 nan 0.000 0.465 57 V N 1.119 121.117 119.914 0.139 0.000 2.343 57 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 57 V C 2.599 178.770 176.094 0.127 0.000 1.051 57 V CA 1.775 64.146 62.300 0.118 0.000 1.036 57 V CB -0.433 31.474 31.823 0.141 0.000 0.654 57 V HN 0.166 nan 8.190 nan 0.000 0.451 58 R N 0.355 120.959 120.500 0.174 0.000 2.083 58 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 58 R C 2.186 178.617 176.300 0.217 0.000 1.137 58 R CA 2.192 58.443 56.100 0.252 0.000 0.951 58 R CB -0.417 29.998 30.300 0.191 0.000 0.851 58 R HN 0.532 nan 8.270 nan 0.000 0.434 59 N N 0.166 118.950 118.700 0.141 0.000 2.166 59 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 59 N C 1.840 177.395 175.510 0.074 0.000 1.019 59 N CA 1.486 54.599 53.050 0.105 0.000 0.856 59 N CB -0.098 38.436 38.487 0.078 0.000 0.993 59 N HN 0.111 nan 8.380 nan 0.000 0.426 60 V N 1.924 121.875 119.914 0.061 0.000 2.343 60 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 60 V C 2.462 178.561 176.094 0.010 0.000 1.051 60 V CA 1.137 63.454 62.300 0.028 0.000 1.036 60 V CB -0.454 31.379 31.823 0.017 0.000 0.654 60 V HN 0.214 nan 8.190 nan 0.000 0.451 61 L N -0.580 120.653 121.223 0.017 0.000 2.046 61 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 61 L C 2.459 179.282 176.870 -0.078 0.000 1.077 61 L CA 1.195 56.009 54.840 -0.042 0.000 0.747 61 L CB -0.620 41.407 42.059 -0.053 0.000 0.896 61 L HN 0.185 nan 8.230 nan 0.000 0.432 62 V N -0.081 119.821 119.914 -0.020 0.000 2.343 62 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 62 V C 2.731 178.815 176.094 -0.017 0.000 1.051 62 V CA 1.737 64.022 62.300 -0.025 0.000 1.036 62 V CB -0.850 31.019 31.823 0.077 0.000 0.654 62 V HN 0.490 nan 8.190 nan 0.000 0.451 63 A N -0.529 122.293 122.820 0.004 0.000 1.978 63 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 63 A C 2.104 179.681 177.584 -0.011 0.000 1.170 63 A CA 1.752 53.791 52.037 0.004 0.000 0.636 63 A CB -0.414 18.593 19.000 0.012 0.000 0.810 63 A HN 0.541 nan 8.150 nan 0.000 0.448 64 L N 0.314 121.520 121.223 -0.028 0.000 2.585 64 L HA 0.066 4.406 4.340 -0.000 0.000 0.226 64 L C 1.236 178.076 176.870 -0.049 0.000 1.113 64 L CA 0.209 55.028 54.840 -0.034 0.000 0.876 64 L CB -0.105 41.930 42.059 -0.039 0.000 1.072 64 L HN 0.453 nan 8.230 nan 0.000 0.468 65 S N 0.154 115.813 115.700 -0.069 0.000 2.584 65 S HA 0.133 4.602 4.470 -0.000 0.000 0.270 65 S C 0.203 174.767 174.600 -0.061 0.000 1.346 65 S CA -0.363 57.783 58.200 -0.091 0.000 1.018 65 S CB 0.942 64.060 63.200 -0.137 0.000 0.899 65 S HN 0.114 nan 8.310 nan 0.000 0.542 66 E N 1.214 121.377 120.200 -0.061 0.000 3.132 66 E HA 0.399 4.749 4.350 -0.000 0.000 0.241 66 E C -0.578 175.995 176.600 -0.045 0.000 1.196 66 E CA -0.486 55.888 56.400 -0.043 0.000 0.869 66 E CB 0.995 30.675 29.700 -0.034 0.000 1.387 66 E HN 0.640 nan 8.360 nan 0.000 0.393 67 V N -2.267 117.619 119.914 -0.045 0.000 3.141 67 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 67 V C 0.385 176.465 176.094 -0.024 0.000 1.157 67 V CA -1.328 60.949 62.300 -0.040 0.000 1.041 67 V CB 2.087 33.877 31.823 -0.056 0.000 1.071 67 V HN 0.262 nan 8.190 nan 0.000 0.441 68 E N 1.622 121.812 120.200 -0.017 0.000 2.481 68 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 68 E C -1.733 174.865 176.600 -0.003 0.000 0.992 68 E CA -0.840 55.555 56.400 -0.008 0.000 0.938 68 E CB 1.154 30.851 29.700 -0.005 0.000 0.933 68 E HN 0.595 nan 8.360 nan 0.000 0.453 69 P HA -0.193 nan 4.420 nan 0.000 0.217 69 P C 1.026 178.333 177.300 0.012 0.000 1.148 69 P CA 0.757 63.861 63.100 0.007 0.000 0.828 69 P CB 0.179 31.883 31.700 0.005 0.000 0.783 70 L N -1.234 119.995 121.223 0.009 0.000 2.056 70 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 70 L C 2.258 179.141 176.870 0.022 0.000 1.078 70 L CA 1.622 56.468 54.840 0.011 0.000 0.749 70 L CB -1.151 40.910 42.059 0.003 0.000 0.901 70 L HN -0.098 nan 8.230 nan 0.000 0.433 71 L N -0.981 120.256 121.223 0.023 0.000 2.141 71 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 71 L C 2.437 179.350 176.870 0.072 0.000 1.094 71 L CA 1.513 56.378 54.840 0.042 0.000 0.763 71 L CB -0.671 41.399 42.059 0.019 0.000 0.908 71 L HN 0.430 nan 8.230 nan 0.000 0.437 72 E N 0.366 120.593 120.200 0.046 0.000 2.106 72 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 72 E C 2.173 178.838 176.600 0.108 0.000 0.984 72 E CA 1.062 57.500 56.400 0.064 0.000 0.806 72 E CB 0.100 29.817 29.700 0.028 0.000 0.750 72 E HN 0.512 nan 8.360 nan 0.000 0.458 73 Q N -0.005 119.840 119.800 0.074 0.000 2.119 73 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 73 Q C 2.247 178.301 176.000 0.089 0.000 0.972 73 Q CA 0.970 56.816 55.803 0.071 0.000 0.847 73 Q CB -0.060 28.702 28.738 0.040 0.000 0.903 73 Q HN 0.260 nan 8.270 nan 0.000 0.433 74 L N -0.212 121.060 121.223 0.083 0.000 2.017 74 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 74 L C 1.908 178.853 176.870 0.125 0.000 1.073 74 L CA 1.671 56.551 54.840 0.066 0.000 0.745 74 L CB -0.575 41.522 42.059 0.063 0.000 0.894 74 L HN 0.142 nan 8.230 nan 0.000 0.432 75 F N -0.458 119.507 119.950 0.024 0.000 2.293 75 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 75 F C 2.221 178.044 175.800 0.039 0.000 1.086 75 F CA 1.243 59.263 58.000 0.034 0.000 1.375 75 F CB 0.034 39.049 39.000 0.025 0.000 1.045 75 F HN 0.227 nan 8.300 nan 0.000 0.516 76 Q N -0.937 118.955 119.800 0.154 0.000 2.360 76 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 76 Q C -0.102 175.903 176.000 0.009 0.000 0.915 76 Q CA 0.093 55.939 55.803 0.072 0.000 0.943 76 Q CB -0.779 28.011 28.738 0.088 0.000 1.064 76 Q HN 0.427 nan 8.270 nan 0.000 0.511 77 H N 1.324 120.330 119.070 -0.107 0.000 2.928 77 H HA 0.152 4.708 4.556 -0.000 0.000 0.338 77 H C -0.409 174.761 175.328 -0.264 0.000 1.047 77 H CA 0.582 56.510 56.048 -0.200 0.000 1.435 77 H CB 0.388 29.980 29.762 -0.284 0.000 1.428 77 H HN -0.136 nan 8.280 nan 0.000 0.590 78 R N 5.133 125.082 120.500 -0.919 0.000 2.476 78 R HA 0.235 4.575 4.340 -0.000 0.000 0.305 78 R C -1.069 174.759 176.300 -0.785 0.000 0.965 78 R CA -0.782 54.947 56.100 -0.619 0.000 0.867 78 R CB 0.513 30.647 30.300 -0.275 0.000 1.176 78 R HN 0.450 nan 8.270 nan 0.000 0.447 79 F N 2.632 122.391 119.950 -0.319 0.000 2.538 79 F HA 0.058 4.585 4.527 -0.000 0.000 0.371 79 F C 1.355 177.094 175.800 -0.102 0.000 1.087 79 F CA 0.450 58.367 58.000 -0.138 0.000 1.250 79 F CB 1.072 40.075 39.000 0.005 0.000 1.110 79 F HN 0.627 nan 8.300 nan 0.000 0.570 80 E N 1.033 121.296 120.200 0.103 0.000 2.473 80 E HA 0.117 4.467 4.350 -0.000 0.000 0.204 80 E C -0.239 176.406 176.600 0.074 0.000 0.994 80 E CA 0.044 56.476 56.400 0.052 0.000 0.945 80 E CB 0.355 30.066 29.700 0.018 0.000 0.990 80 E HN 0.662 nan 8.360 nan 0.000 0.493 81 N N -0.835 117.939 118.700 0.123 0.000 2.697 81 N HA 0.611 5.351 4.740 -0.000 0.000 0.272 81 N C -0.613 174.934 175.510 0.063 0.000 1.381 81 N CA -0.135 52.962 53.050 0.079 0.000 0.797 81 N CB 2.318 40.846 38.487 0.069 0.000 1.523 81 N HN 0.091 nan 8.380 nan 0.000 0.518 85 L N 2.074 123.296 121.223 -0.002 0.000 2.270 85 L HA 0.490 4.830 4.340 -0.000 0.000 0.210 85 L C 1.546 178.444 176.870 0.046 0.000 1.104 85 L CA 1.249 56.084 54.840 -0.009 0.000 0.804 85 L CB 0.060 41.980 42.059 -0.233 0.000 0.937 85 L HN 0.265 nan 8.230 nan 0.000 0.450 86 S N -0.498 115.209 115.700 0.011 0.000 2.546 86 S HA 0.347 4.817 4.470 -0.000 0.000 0.290 86 S C 1.263 175.822 174.600 -0.069 0.000 1.290 86 S CA 0.619 58.830 58.200 0.019 0.000 1.069 86 S CB 0.060 63.260 63.200 -0.001 0.000 0.846 86 S HN 0.783 nan 8.310 nan 0.000 0.495 87 G N 3.995 112.773 108.800 -0.036 0.000 2.258 87 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.233 87 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.233 87 G C 0.122 174.962 174.900 -0.100 0.000 1.006 87 G CA 0.099 45.131 45.100 -0.112 0.000 0.620 87 G HN 0.794 nan 8.290 nan 0.000 0.511 88 H N 1.089 120.212 119.070 0.088 0.000 2.652 88 H HA 0.540 5.096 4.556 -0.000 0.000 0.349 88 H C 0.502 175.904 175.328 0.123 0.000 1.099 88 H CA 0.793 56.901 56.048 0.101 0.000 1.417 88 H CB 1.494 31.317 29.762 0.102 0.000 1.457 88 H HN 0.263 nan 8.280 nan 0.000 0.568 89 S N 2.337 118.154 115.700 0.195 0.000 2.513 89 S HA 0.044 4.514 4.470 -0.000 0.000 0.276 89 S C 1.334 175.971 174.600 0.060 0.000 1.254 89 S CA -0.846 57.383 58.200 0.048 0.000 1.053 89 S CB 0.439 63.639 63.200 0.001 0.000 0.958 89 S HN 0.479 nan 8.310 nan 0.000 0.491 90 L N 6.464 127.694 121.223 0.012 0.000 2.083 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 90 L C 2.225 178.974 176.870 -0.202 0.000 1.083 90 L CA 2.512 57.378 54.840 0.042 0.000 0.752 90 L CB -1.381 40.701 42.059 0.038 0.000 0.899 90 L HN 0.891 nan 8.230 nan 0.000 0.433 91 G N -0.843 107.678 108.800 -0.466 0.000 2.422 91 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 91 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 91 G C 1.430 176.044 174.900 -0.477 0.000 1.146 91 G CA 0.790 45.257 45.100 -1.055 0.000 0.769 91 G HN 0.448 nan 8.290 nan 0.000 0.547 92 N N 0.588 119.169 118.700 -0.199 0.000 2.104 92 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 92 N C 2.245 177.721 175.510 -0.057 0.000 1.024 92 N CA 0.755 53.771 53.050 -0.058 0.000 0.853 92 N CB -0.443 38.046 38.487 0.004 0.000 1.008 92 N HN 0.315 nan 8.380 nan 0.000 0.424 93 L N 0.268 121.447 121.223 -0.073 0.000 2.093 93 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 93 L C 2.166 179.015 176.870 -0.036 0.000 1.085 93 L CA 0.633 55.435 54.840 -0.062 0.000 0.755 93 L CB -0.435 41.606 42.059 -0.030 0.000 0.904 93 L HN 0.126 nan 8.230 nan 0.000 0.435 94 L N -0.504 120.683 121.223 -0.060 0.000 2.012 94 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 94 L C 2.539 179.443 176.870 0.056 0.000 1.073 94 L CA 1.398 56.238 54.840 0.000 0.000 0.748 94 L CB -0.456 41.604 42.059 0.003 0.000 0.891 94 L HN 0.223 nan 8.230 nan 0.000 0.431 95 L N -0.733 120.530 121.223 0.067 0.000 2.042 95 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 95 L C 2.858 179.813 176.870 0.141 0.000 1.076 95 L CA 1.244 56.172 54.840 0.148 0.000 0.749 95 L CB -0.724 41.460 42.059 0.208 0.000 0.893 95 L HN 0.272 nan 8.230 nan 0.000 0.432 96 A N 0.123 122.988 122.820 0.075 0.000 1.873 96 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 96 A C 1.658 179.264 177.584 0.037 0.000 1.193 96 A CA 1.504 53.563 52.037 0.036 0.000 0.629 96 A CB -1.415 17.569 19.000 -0.027 0.000 0.826 96 A HN 0.404 nan 8.150 nan 0.000 0.447 100 S N 1.135 116.866 115.700 0.052 0.000 2.368 100 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 100 S C 1.936 176.554 174.600 0.030 0.000 1.030 100 S CA 1.279 59.498 58.200 0.030 0.000 0.999 100 S CB -0.445 62.764 63.200 0.015 0.000 0.844 100 S HN 0.468 nan 8.310 nan 0.000 0.459 101 I N 1.368 121.958 120.570 0.033 0.000 2.179 101 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 101 I C 2.634 178.769 176.117 0.030 0.000 1.088 101 I CA 1.727 63.044 61.300 0.028 0.000 1.357 101 I CB -0.612 37.405 38.000 0.029 0.000 1.051 101 I HN 0.487 nan 8.210 nan 0.000 0.409 102 T N -1.883 112.694 114.554 0.038 0.000 3.088 102 T HA 0.168 4.518 4.350 -0.000 0.000 0.259 102 T C 1.622 176.347 174.700 0.041 0.000 1.122 102 T CA 0.422 62.544 62.100 0.037 0.000 1.095 102 T CB -0.017 68.876 68.868 0.041 0.000 0.930 102 T HN 0.534 nan 8.240 nan 0.000 0.508 103 G N 1.498 110.325 108.800 0.045 0.000 2.233 103 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.270 103 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.270 103 G C -0.235 174.702 174.900 0.061 0.000 1.011 103 G CA 0.407 45.534 45.100 0.045 0.000 0.762 103 G HN 0.807 nan 8.290 nan 0.000 0.511 104 D N -1.836 118.616 120.400 0.085 0.000 2.452 104 D HA 0.297 4.937 4.640 -0.000 0.000 0.226 104 D C 0.617 177.014 176.300 0.162 0.000 1.366 104 D CA -0.767 53.296 54.000 0.105 0.000 0.986 104 D CB 0.094 40.933 40.800 0.066 0.000 1.420 104 D HN -0.094 nan 8.370 nan 0.000 0.583 105 F N 3.895 123.856 119.950 0.018 0.000 2.134 105 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 105 F C 1.969 177.782 175.800 0.022 0.000 1.097 105 F CA 2.004 60.017 58.000 0.021 0.000 1.264 105 F CB -0.305 38.708 39.000 0.021 0.000 1.001 105 F HN 0.474 nan 8.300 nan 0.000 0.479 106 A N 0.248 123.064 122.820 -0.007 0.000 1.933 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 106 A C 2.457 179.985 177.584 -0.093 0.000 1.175 106 A CA 1.683 53.649 52.037 -0.118 0.000 0.628 106 A CB -0.815 18.168 19.000 -0.028 0.000 0.814 106 A HN 0.437 nan 8.150 nan 0.000 0.444 107 R N -0.665 119.818 120.500 -0.027 0.000 2.090 107 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 107 R C 2.253 178.538 176.300 -0.025 0.000 1.110 107 R CA 1.263 57.352 56.100 -0.018 0.000 0.973 107 R CB -0.566 29.739 30.300 0.008 0.000 0.869 107 R HN 0.473 nan 8.270 nan 0.000 0.440 108 G N 1.136 109.927 108.800 -0.015 0.000 2.418 108 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 108 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 108 G C 1.446 176.312 174.900 -0.057 0.000 1.158 108 G CA 0.777 45.876 45.100 -0.001 0.000 0.771 108 G HN 0.256 nan 8.290 nan 0.000 0.545 109 I N 1.670 122.133 120.570 -0.178 0.000 2.226 109 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 109 I C 3.167 179.216 176.117 -0.113 0.000 1.100 109 I CA 1.557 62.737 61.300 -0.200 0.000 1.374 109 I CB -0.154 37.627 38.000 -0.365 0.000 1.057 109 I HN 0.361 nan 8.210 nan 0.000 0.413 110 S N -0.197 115.445 115.700 -0.097 0.000 2.406 110 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 110 S C 1.123 175.696 174.600 -0.045 0.000 1.020 110 S CA 0.340 58.500 58.200 -0.066 0.000 0.965 110 S CB -0.264 62.903 63.200 -0.055 0.000 0.798 110 S HN 0.246 nan 8.310 nan 0.000 0.488 114 K N 1.708 122.076 120.400 -0.055 0.000 2.032 114 K HA 0.004 4.324 4.320 -0.000 0.000 0.209 114 K C 1.803 178.374 176.600 -0.049 0.000 1.048 114 K CA 1.769 58.030 56.287 -0.044 0.000 0.927 114 K CB -0.362 32.120 32.500 -0.029 0.000 0.712 114 K HN 0.165 nan 8.250 nan 0.000 0.441 115 V N 1.660 121.545 119.914 -0.048 0.000 2.392 115 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 115 V C 1.862 177.905 176.094 -0.085 0.000 1.059 115 V CA 1.602 63.872 62.300 -0.049 0.000 1.051 115 V CB -0.343 31.462 31.823 -0.029 0.000 0.658 115 V HN 0.291 nan 8.190 nan 0.000 0.455 116 L N 0.369 121.513 121.223 -0.133 0.000 2.629 116 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 116 L C 0.564 177.364 176.870 -0.117 0.000 1.151 116 L CA -0.026 54.710 54.840 -0.173 0.000 0.924 116 L CB -0.468 41.411 42.059 -0.301 0.000 1.137 116 L HN 0.420 nan 8.230 nan 0.000 0.457 117 N N 0.008 118.658 118.700 -0.083 0.000 2.714 117 N HA -0.155 4.585 4.740 -0.000 0.000 0.252 117 N C -0.212 175.260 175.510 -0.063 0.000 1.014 117 N CA 0.349 53.362 53.050 -0.062 0.000 0.735 117 N CB -1.493 36.963 38.487 -0.051 0.000 0.924 117 N HN 0.048 nan 8.380 nan 0.000 0.540 118 V N 0.470 120.341 119.914 -0.072 0.000 2.521 118 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 118 V C 1.448 177.512 176.094 -0.049 0.000 1.034 118 V CA 0.252 62.512 62.300 -0.067 0.000 1.045 118 V CB 0.936 32.712 31.823 -0.079 0.000 0.974 118 V HN 0.493 nan 8.190 nan 0.000 0.480 119 R N 3.407 123.883 120.500 -0.040 0.000 2.230 119 R HA 0.694 5.034 4.340 -0.000 0.000 0.337 119 R C 0.465 176.746 176.300 -0.031 0.000 1.063 119 R CA 0.253 56.335 56.100 -0.030 0.000 0.935 119 R CB 0.624 nan 30.300 nan 0.000 1.121 119 R HN 1.863 nan 8.270 nan 0.000 0.486 120 G N 0.521 109.300 108.800 -0.036 0.000 2.347 120 G HA2 0.253 4.212 3.960 -0.000 0.000 0.477 120 G HA3 0.253 4.212 3.960 -0.000 0.000 0.477 120 G C -1.524 173.346 174.900 -0.049 0.000 1.349 120 G CA -0.552 44.524 45.100 -0.040 0.000 1.000 120 G HN 0.751 nan 8.290 nan 0.000 0.605 121 K N -0.157 120.209 120.400 -0.055 0.000 2.235 121 K HA 0.697 5.017 4.320 -0.000 0.000 0.266 121 K C -0.357 176.199 176.600 -0.073 0.000 0.980 121 K CA -0.554 55.697 56.287 -0.061 0.000 0.849 121 K CB 1.713 34.178 32.500 -0.057 0.000 1.098 121 K HN 0.625 nan 8.250 nan 0.000 0.445 122 V N 6.319 126.186 119.914 -0.078 0.000 2.398 122 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 122 V C -0.433 175.602 176.094 -0.098 0.000 1.026 122 V CA -0.782 61.466 62.300 -0.085 0.000 0.868 122 V CB 0.941 32.715 31.823 -0.082 0.000 0.982 122 V HN 0.649 nan 8.190 nan 0.000 0.443 123 L N 7.103 128.272 121.223 -0.089 0.000 2.381 123 L HA 0.614 4.954 4.340 -0.000 0.000 0.268 123 L C -2.494 174.349 176.870 -0.046 0.000 0.997 123 L CA -1.879 52.913 54.840 -0.078 0.000 0.818 123 L CB 3.173 45.198 42.059 -0.056 0.000 1.310 123 L HN 0.407 nan 8.230 nan 0.000 0.416 124 P HA 0.134 nan 4.420 nan 0.000 0.277 124 P C 0.097 177.461 177.300 0.107 0.000 1.240 124 P CA -0.414 62.739 63.100 0.087 0.000 0.798 124 P CB 1.580 33.407 31.700 0.211 0.000 0.979 125 A N 2.043 124.942 122.820 0.133 0.000 1.978 125 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 125 A C 1.220 178.876 177.584 0.120 0.000 1.170 125 A CA 1.741 53.859 52.037 0.135 0.000 0.636 125 A CB -0.618 18.465 19.000 0.139 0.000 0.810 125 A HN 0.654 nan 8.150 nan 0.000 0.448 126 S N -3.172 112.605 115.700 0.130 0.000 2.570 126 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 126 S C -0.169 174.526 174.600 0.157 0.000 1.149 126 S CA -0.585 57.685 58.200 0.117 0.000 0.837 126 S CB 1.168 64.422 63.200 0.090 0.000 1.124 126 S HN 0.163 nan 8.310 nan 0.000 0.465 127 N N 1.161 119.942 118.700 0.135 0.000 2.461 127 N HA 0.244 4.984 4.740 -0.000 0.000 0.188 127 N C -0.064 175.514 175.510 0.113 0.000 1.134 127 N CA 0.415 53.567 53.050 0.169 0.000 0.878 127 N CB -0.049 38.514 38.487 0.127 0.000 0.972 127 N HN 0.433 nan 8.380 nan 0.000 0.456 128 R N -0.704 119.837 120.500 0.067 0.000 2.854 128 R HA 0.384 4.724 4.340 -0.000 0.000 0.271 128 R C -0.309 175.986 176.300 -0.008 0.000 0.994 128 R CA -0.718 55.390 56.100 0.013 0.000 0.945 128 R CB 1.529 31.841 30.300 0.020 0.000 1.194 128 R HN -0.048 nan 8.270 nan 0.000 0.476 129 S N 1.314 116.984 115.700 -0.050 0.000 2.558 129 S HA 0.073 4.543 4.470 -0.000 0.000 0.287 129 S C 0.396 174.988 174.600 -0.014 0.000 1.321 129 S CA 0.215 58.384 58.200 -0.052 0.000 1.048 129 S CB 0.134 63.297 63.200 -0.062 0.000 0.844 129 S HN 0.284 nan 8.310 nan 0.000 0.512 130 I N 2.631 123.193 120.570 -0.014 0.000 2.530 130 I HA 0.434 4.604 4.170 -0.000 0.000 0.297 130 I C -0.498 175.592 176.117 -0.045 0.000 1.011 130 I CA -0.640 60.657 61.300 -0.004 0.000 1.107 130 I CB 1.511 39.519 38.000 0.012 0.000 1.285 130 I HN 0.458 nan 8.210 nan 0.000 0.436 131 I N 6.099 126.633 120.570 -0.061 0.000 2.354 131 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 131 I C -0.589 175.317 176.117 -0.351 0.000 0.989 131 I CA -0.672 60.510 61.300 -0.197 0.000 1.188 131 I CB 1.707 39.599 38.000 -0.180 0.000 1.342 131 I HN 0.301 nan 8.210 nan 0.000 0.457 132 L N 7.467 128.441 121.223 -0.415 0.000 2.289 132 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 132 L C -0.703 175.759 176.870 -0.680 0.000 1.049 132 L CA 0.205 54.808 54.840 -0.395 0.000 0.804 132 L CB 0.451 42.390 42.059 -0.200 0.000 1.195 132 L HN 0.464 nan 8.230 nan 0.000 0.428 133 H N 3.298 122.092 119.070 -0.460 0.000 2.622 133 H HA 0.618 5.174 4.556 -0.000 0.000 0.363 133 H C -0.500 174.502 175.328 -0.542 0.000 1.151 133 H CA -0.705 54.985 56.048 -0.597 0.000 1.184 133 H CB 2.029 31.159 29.762 -1.054 0.000 1.643 133 H HN 0.809 nan 8.280 nan 0.000 0.531 134 G N 1.365 110.060 108.800 -0.176 0.000 2.487 134 G HA2 0.274 4.234 3.960 -0.000 0.000 0.314 134 G HA3 0.274 4.234 3.960 -0.000 0.000 0.314 134 G C -0.254 174.662 174.900 0.026 0.000 1.267 134 G CA -0.476 44.571 45.100 -0.090 0.000 0.937 134 G HN 0.616 nan 8.290 nan 0.000 0.481 138 D N 0.691 121.096 120.400 0.008 0.000 2.378 138 D HA -0.010 4.629 4.640 -0.000 0.000 0.222 138 D C 1.411 177.716 176.300 0.009 0.000 0.980 138 D CA 1.618 55.623 54.000 0.007 0.000 0.907 138 D CB 0.096 40.900 40.800 0.007 0.000 0.899 138 D HN 0.424 nan 8.370 nan 0.000 0.527 139 G N -0.458 108.350 108.800 0.013 0.000 2.234 139 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 139 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 139 G C 0.565 175.480 174.900 0.026 0.000 0.997 139 G CA 0.436 45.545 45.100 0.016 0.000 0.623 139 G HN 0.836 nan 8.290 nan 0.000 0.514 140 T N -0.422 114.147 114.554 0.025 0.000 2.856 140 T HA 0.624 4.974 4.350 -0.000 0.000 0.306 140 T C 0.416 175.146 174.700 0.051 0.000 1.062 140 T CA -0.086 62.033 62.100 0.031 0.000 1.083 140 T CB 1.763 70.644 68.868 0.021 0.000 0.984 140 T HN 0.559 nan 8.240 nan 0.000 0.542 141 I N 1.428 122.035 120.570 0.062 0.000 2.433 141 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 141 I C -0.736 175.416 176.117 0.059 0.000 1.001 141 I CA -1.307 60.046 61.300 0.089 0.000 1.119 141 I CB 2.204 40.289 38.000 0.142 0.000 1.289 141 I HN 0.450 nan 8.210 nan 0.000 0.438 142 V N 4.722 124.658 119.914 0.037 0.000 2.459 142 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 142 V C 0.050 176.151 176.094 0.012 0.000 1.029 142 V CA -0.447 61.862 62.300 0.015 0.000 0.874 142 V CB 1.840 33.654 31.823 -0.014 0.000 0.985 142 V HN 0.696 nan 8.190 nan 0.000 0.438 143 T N 3.261 117.831 114.554 0.026 0.000 2.794 143 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 143 T C 0.147 174.783 174.700 -0.106 0.000 0.987 143 T CA 0.317 62.413 62.100 -0.006 0.000 0.993 143 T CB 1.265 70.214 68.868 0.136 0.000 0.939 143 T HN 1.503 nan 8.240 nan 0.000 0.449 144 G N 2.627 111.295 108.800 -0.221 0.000 3.367 144 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 144 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 144 G C 0.453 175.274 174.900 -0.132 0.000 1.146 144 G CA -0.109 44.892 45.100 -0.164 0.000 0.913 144 G HN 0.637 nan 8.290 nan 0.000 0.554 145 E N 1.445 121.571 120.200 -0.123 0.000 2.086 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 145 E C 2.484 179.052 176.600 -0.055 0.000 1.012 145 E CA 2.650 59.001 56.400 -0.083 0.000 0.812 145 E CB -0.284 29.379 29.700 -0.061 0.000 0.743 145 E HN 1.074 nan 8.360 nan 0.000 0.453 146 S N -0.733 114.938 115.700 -0.048 0.000 2.489 146 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 146 S C 2.077 176.657 174.600 -0.033 0.000 0.995 146 S CA 0.823 59.003 58.200 -0.033 0.000 0.934 146 S CB 0.160 63.343 63.200 -0.028 0.000 0.771 146 S HN 0.105 nan 8.310 nan 0.000 0.522 147 S N 1.602 117.277 115.700 -0.043 0.000 2.446 147 S HA 0.276 4.746 4.470 -0.000 0.000 0.225 147 S C 1.619 176.195 174.600 -0.039 0.000 1.016 147 S CA 0.425 58.603 58.200 -0.037 0.000 0.943 147 S CB -0.384 62.793 63.200 -0.039 0.000 0.786 147 S HN 0.480 nan 8.310 nan 0.000 0.508 148 I N 2.175 122.714 120.570 -0.051 0.000 2.163 148 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 148 I C -0.991 175.097 176.117 -0.047 0.000 1.085 148 I CA 1.200 62.466 61.300 -0.058 0.000 1.347 148 I CB -1.196 36.758 38.000 -0.078 0.000 1.044 148 I HN 0.211 nan 8.210 nan 0.000 0.408 149 P HA -0.101 nan 4.420 nan 0.000 0.229 149 P C 0.971 178.260 177.300 -0.019 0.000 1.160 149 P CA 1.222 64.307 63.100 -0.025 0.000 0.777 149 P CB -0.059 31.634 31.700 -0.011 0.000 0.814 150 K N -0.420 119.968 120.400 -0.020 0.000 2.487 150 K HA 0.220 4.540 4.320 -0.000 0.000 0.192 150 K C 1.796 178.387 176.600 -0.014 0.000 1.027 150 K CA 0.369 56.647 56.287 -0.015 0.000 1.054 150 K CB -0.192 32.299 32.500 -0.015 0.000 0.824 150 K HN 0.011 nan 8.250 nan 0.000 0.510 151 A N 1.099 123.908 122.820 -0.018 0.000 2.119 151 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 151 A C 1.601 179.179 177.584 -0.010 0.000 1.153 151 A CA 0.881 52.909 52.037 -0.015 0.000 0.692 151 A CB -0.696 18.292 19.000 -0.021 0.000 0.799 151 A HN 0.387 nan 8.150 nan 0.000 0.458 152 G N -0.448 108.346 108.800 -0.009 0.000 2.341 152 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 152 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 152 G C 0.159 175.058 174.900 -0.002 0.000 1.021 152 G CA 1.169 46.267 45.100 -0.003 0.000 0.905 152 G HN 0.659 nan 8.290 nan 0.000 0.508 153 K N -1.119 119.277 120.400 -0.007 0.000 2.378 153 K HA 0.565 4.885 4.320 -0.000 0.000 0.244 153 K C -0.184 176.411 176.600 -0.008 0.000 1.039 153 K CA -1.088 55.197 56.287 -0.004 0.000 0.863 153 K CB 1.761 34.258 32.500 -0.005 0.000 1.326 153 K HN 0.053 nan 8.250 nan 0.000 0.460 154 K N 1.924 122.324 120.400 0.001 0.000 2.201 154 K HA 0.288 4.607 4.320 -0.000 0.000 0.278 154 K C -0.458 176.126 176.600 -0.026 0.000 1.027 154 K CA -0.397 55.894 56.287 0.007 0.000 0.909 154 K CB 0.545 33.070 32.500 0.040 0.000 1.062 154 K HN 0.458 nan 8.250 nan 0.000 0.465 155 I N 4.515 125.032 120.570 -0.088 0.000 2.618 155 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 155 I C 1.275 177.340 176.117 -0.085 0.000 1.146 155 I CA 0.161 61.346 61.300 -0.190 0.000 1.425 155 I CB 0.905 38.567 38.000 -0.563 0.000 1.383 155 I HN 0.677 nan 8.210 nan 0.000 0.562 156 K N 6.644 127.022 120.400 -0.036 0.000 2.190 156 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 156 K C 0.188 176.836 176.600 0.080 0.000 1.045 156 K CA 0.712 57.017 56.287 0.030 0.000 0.976 156 K CB 0.390 32.906 32.500 0.026 0.000 0.849 156 K HN 0.733 nan 8.250 nan 0.000 0.468 157 R N -1.432 119.124 120.500 0.094 0.000 2.728 157 R HA 0.510 4.850 4.340 -0.000 0.000 0.274 157 R C -1.361 175.111 176.300 0.287 0.000 1.030 157 R CA -0.819 55.455 56.100 0.290 0.000 0.876 157 R CB 1.203 31.584 30.300 0.134 0.000 1.259 157 R HN -0.092 nan 8.270 nan 0.000 0.468 158 V N -1.295 118.912 119.914 0.488 0.000 2.960 158 V HA 0.950 5.070 4.120 -0.000 0.000 0.315 158 V C -0.709 175.627 176.094 0.404 0.000 1.087 158 V CA -0.812 61.643 62.300 0.258 0.000 0.982 158 V CB 1.354 33.254 31.823 0.127 0.000 1.039 158 V HN 0.884 nan 8.190 nan 0.000 0.437 159 F N 0.174 120.229 119.950 0.175 0.000 2.741 159 F HA 0.865 5.392 4.527 -0.000 0.000 0.313 159 F C -1.680 174.234 175.800 0.190 0.000 1.153 159 F CA -1.410 56.686 58.000 0.160 0.000 0.931 159 F CB 1.481 40.550 39.000 0.116 0.000 1.335 159 F HN 0.535 nan 8.300 nan 0.000 0.460 160 L N 1.762 123.181 121.223 0.327 0.000 2.334 160 L HA 0.842 5.182 4.340 -0.000 0.000 0.273 160 L C -0.341 176.719 176.870 0.316 0.000 1.013 160 L CA -0.817 54.153 54.840 0.217 0.000 0.816 160 L CB 2.332 44.474 42.059 0.138 0.000 1.278 160 L HN 0.981 nan 8.230 nan 0.000 0.431 161 T N -0.804 113.923 114.554 0.288 0.000 2.916 161 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 161 T C -2.856 171.931 174.700 0.145 0.000 1.064 161 T CA -2.383 59.860 62.100 0.239 0.000 1.011 161 T CB 2.040 71.091 68.868 0.305 0.000 1.152 161 T HN 0.175 nan 8.240 nan 0.000 0.510 162 P HA 0.167 nan 4.420 nan 0.000 0.267 162 P C 0.577 177.933 177.300 0.094 0.000 1.200 162 P CA -0.502 62.653 63.100 0.093 0.000 0.772 162 P CB 0.571 32.309 31.700 0.064 0.000 0.855 163 K N 1.314 121.764 120.400 0.082 0.000 2.211 163 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 163 K C 0.217 176.851 176.600 0.058 0.000 1.050 163 K CA 1.581 57.912 56.287 0.074 0.000 0.945 163 K CB -0.511 32.019 32.500 0.051 0.000 0.732 163 K HN 0.293 nan 8.250 nan 0.000 0.451 164 D N 0.906 121.335 120.400 0.049 0.000 2.434 164 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 164 D C -0.534 175.794 176.300 0.046 0.000 1.166 164 D CA -0.218 53.807 54.000 0.042 0.000 0.830 164 D CB -0.047 40.773 40.800 0.033 0.000 0.960 164 D HN -0.053 nan 8.370 nan 0.000 0.497 165 T N 1.727 116.314 114.554 0.055 0.000 2.908 165 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 165 T C 0.370 175.103 174.700 0.055 0.000 1.019 165 T CA 0.087 62.221 62.100 0.056 0.000 1.152 165 T CB 0.657 69.564 68.868 0.065 0.000 0.966 165 T HN -0.012 nan 8.240 nan 0.000 0.540 166 K N 4.447 124.879 120.400 0.054 0.000 2.259 166 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 166 K C -2.410 174.227 176.600 0.062 0.000 0.936 166 K CA -2.319 54.000 56.287 0.053 0.000 0.810 166 K CB 1.911 34.439 32.500 0.046 0.000 1.143 166 K HN 0.326 nan 8.250 nan 0.000 0.427 167 P HA 0.260 nan 4.420 nan 0.000 0.276 167 P C -0.389 176.947 177.300 0.061 0.000 1.261 167 P CA -0.732 62.411 63.100 0.072 0.000 0.800 167 P CB 0.639 32.386 31.700 0.079 0.000 1.066 168 L N 1.266 122.525 121.223 0.059 0.000 2.397 168 L HA 0.247 4.586 4.340 -0.000 0.000 0.271 168 L C 2.423 179.314 176.870 0.036 0.000 1.148 168 L CA 0.242 55.108 54.840 0.043 0.000 0.825 168 L CB -0.305 41.774 42.059 0.034 0.000 1.117 168 L HN 0.430 nan 8.230 nan 0.000 0.456 169 R N 1.530 122.047 120.500 0.029 0.000 2.096 169 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 169 R C 1.595 177.905 176.300 0.018 0.000 1.139 169 R CA 1.949 58.063 56.100 0.024 0.000 0.952 169 R CB 0.022 30.334 30.300 0.019 0.000 0.854 169 R HN 0.750 nan 8.270 nan 0.000 0.436 170 E N -1.034 119.173 120.200 0.011 0.000 2.118 170 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 170 E C 1.832 178.431 176.600 -0.002 0.000 0.992 170 E CA 1.184 57.584 56.400 0.000 0.000 0.804 170 E CB -0.199 29.495 29.700 -0.009 0.000 0.741 170 E HN 0.631 nan 8.360 nan 0.000 0.458 171 G N 1.192 109.997 108.800 0.008 0.000 2.421 171 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 171 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 171 G C 1.592 176.510 174.900 0.031 0.000 1.171 171 G CA 0.456 45.564 45.100 0.012 0.000 0.775 171 G HN 0.110 nan 8.290 nan 0.000 0.543 172 L N -0.018 121.230 121.223 0.042 0.000 2.093 172 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 172 L C 2.873 179.762 176.870 0.032 0.000 1.085 172 L CA 1.168 56.037 54.840 0.047 0.000 0.755 172 L CB -0.392 41.694 42.059 0.044 0.000 0.904 172 L HN 0.266 nan 8.230 nan 0.000 0.435 173 E N 0.163 120.374 120.200 0.019 0.000 2.077 173 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 173 E C 2.325 178.928 176.600 0.005 0.000 0.989 173 E CA 1.240 57.647 56.400 0.011 0.000 0.800 173 E CB -0.204 29.499 29.700 0.005 0.000 0.746 173 E HN 0.492 nan 8.360 nan 0.000 0.452 174 A N 0.873 123.690 122.820 -0.004 0.000 1.940 174 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 174 A C 2.162 179.740 177.584 -0.009 0.000 1.176 174 A CA 1.285 53.310 52.037 -0.021 0.000 0.631 174 A CB -0.605 18.365 19.000 -0.050 0.000 0.814 174 A HN 0.173 nan 8.150 nan 0.000 0.446 175 I N -1.402 119.179 120.570 0.018 0.000 2.252 175 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 175 I C 2.701 178.841 176.117 0.038 0.000 1.102 175 I CA 1.330 62.660 61.300 0.050 0.000 1.385 175 I CB -0.319 37.745 38.000 0.107 0.000 1.064 175 I HN 0.322 nan 8.210 nan 0.000 0.414 176 R N 1.497 122.014 120.500 0.030 0.000 2.083 176 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 176 R C 1.902 178.211 176.300 0.015 0.000 1.137 176 R CA 1.617 57.731 56.100 0.022 0.000 0.951 176 R CB -0.032 30.279 30.300 0.019 0.000 0.851 176 R HN 0.298 nan 8.270 nan 0.000 0.434 177 K N -0.211 120.195 120.400 0.009 0.000 2.487 177 K HA 0.134 4.454 4.320 -0.000 0.000 0.192 177 K C 0.217 176.818 176.600 0.001 0.000 1.027 177 K CA 0.096 56.385 56.287 0.003 0.000 1.054 177 K CB 0.549 33.048 32.500 -0.002 0.000 0.824 177 K HN 0.131 nan 8.250 nan 0.000 0.510 178 A N 1.743 124.565 122.820 0.003 0.000 2.477 178 A HA -0.000 4.320 4.320 -0.000 0.000 0.246 178 A C 0.288 177.874 177.584 0.004 0.000 1.078 178 A CA -0.201 51.836 52.037 -0.000 0.000 0.770 178 A CB 0.272 19.275 19.000 0.006 0.000 1.011 178 A HN 0.104 nan 8.150 nan 0.000 0.494 179 D N 0.912 121.311 120.400 -0.001 0.000 2.216 179 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 179 D C 0.175 176.476 176.300 0.001 0.000 0.960 179 D CA 1.299 55.299 54.000 0.001 0.000 0.861 179 D CB 0.197 40.997 40.800 -0.000 0.000 0.985 179 D HN 0.270 nan 8.370 nan 0.000 0.493 180 V N 1.558 121.468 119.914 -0.006 0.000 2.656 180 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 180 V C -0.226 175.868 176.094 0.001 0.000 1.051 180 V CA -0.709 61.587 62.300 -0.007 0.000 0.893 180 V CB 2.829 34.637 31.823 -0.025 0.000 0.999 180 V HN -0.072 nan 8.190 nan 0.000 0.426 181 I N 4.384 124.970 120.570 0.026 0.000 2.382 181 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 181 I C -0.778 175.387 176.117 0.080 0.000 1.002 181 I CA -0.706 60.638 61.300 0.073 0.000 1.135 181 I CB 1.909 39.985 38.000 0.126 0.000 1.288 181 I HN 0.270 nan 8.210 nan 0.000 0.448 182 V N 7.574 127.534 119.914 0.077 0.000 2.398 182 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 182 V C 0.081 176.281 176.094 0.178 0.000 1.026 182 V CA -0.473 61.865 62.300 0.064 0.000 0.868 182 V CB 1.936 33.744 31.823 -0.025 0.000 0.982 182 V HN 0.481 nan 8.190 nan 0.000 0.443 183 I N 4.767 125.445 120.570 0.180 0.000 2.330 183 I HA 0.722 4.892 4.170 -0.000 0.000 0.289 183 I C 0.829 177.071 176.117 0.209 0.000 1.001 183 I CA 0.138 61.578 61.300 0.234 0.000 1.193 183 I CB 1.140 39.246 38.000 0.177 0.000 1.345 183 I HN 0.920 nan 8.210 nan 0.000 0.461 184 G N 7.620 116.518 108.800 0.162 0.000 2.728 184 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.294 184 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.294 184 G C -3.140 171.746 174.900 -0.024 0.000 1.342 184 G CA -1.085 44.065 45.100 0.083 0.000 0.866 184 G HN 0.432 nan 8.290 nan 0.000 0.534 185 P HA 0.629 nan 4.420 nan 0.000 0.281 185 P C 0.453 177.772 177.300 0.032 0.000 1.249 185 P CA 0.802 63.880 63.100 -0.036 0.000 0.810 185 P CB 1.608 33.291 31.700 -0.029 0.000 1.008 186 G N -0.255 108.576 108.800 0.052 0.000 2.316 186 G HA2 0.252 4.212 3.960 -0.000 0.000 0.296 186 G HA3 0.252 4.212 3.960 -0.000 0.000 0.296 186 G C -1.231 173.707 174.900 0.063 0.000 1.399 186 G CA -0.648 44.488 45.100 0.059 0.000 0.833 186 G HN 0.369 nan 8.290 nan 0.000 0.565 187 S N -0.074 115.657 115.700 0.052 0.000 2.563 187 S HA 0.040 4.510 4.470 -0.000 0.000 0.294 187 S C 1.665 176.274 174.600 0.014 0.000 1.279 187 S CA -0.024 58.201 58.200 0.042 0.000 1.069 187 S CB 1.122 64.346 63.200 0.039 0.000 0.828 187 S HN 0.906 nan 8.310 nan 0.000 0.497 188 L N 4.052 125.254 121.223 -0.034 0.000 1.994 188 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 188 L C 1.546 178.238 176.870 -0.297 0.000 1.071 188 L CA 2.083 56.808 54.840 -0.191 0.000 0.745 188 L CB -0.670 41.161 42.059 -0.379 0.000 0.892 188 L HN 0.777 nan 8.230 nan 0.000 0.431 189 Y N -0.926 119.336 120.300 -0.063 0.000 2.448 189 Y HA 0.029 4.579 4.550 -0.000 0.000 0.289 189 Y C 2.335 178.193 175.900 -0.071 0.000 1.114 189 Y CA 1.134 59.179 58.100 -0.090 0.000 1.235 189 Y CB -0.593 37.813 38.460 -0.089 0.000 1.045 189 Y HN 0.416 nan 8.280 nan 0.000 0.554 190 T N -6.091 108.510 114.554 0.079 0.000 3.044 190 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 190 T C 1.350 176.066 174.700 0.027 0.000 1.019 190 T CA 0.623 62.747 62.100 0.041 0.000 0.921 190 T CB 0.135 69.023 68.868 0.034 0.000 1.053 190 T HN 0.018 nan 8.240 nan 0.000 0.533 191 S N -0.161 115.554 115.700 0.024 0.000 3.171 191 S HA 0.266 4.736 4.470 -0.000 0.000 0.258 191 S C 1.738 176.357 174.600 0.032 0.000 1.083 191 S CA 0.248 58.469 58.200 0.036 0.000 0.801 191 S CB 0.142 63.371 63.200 0.048 0.000 0.831 191 S HN 0.227 nan 8.310 nan 0.000 0.462 192 V N 3.052 122.971 119.914 0.008 0.000 2.255 192 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 192 V C 2.181 178.226 176.094 -0.081 0.000 1.038 192 V CA 1.646 63.937 62.300 -0.015 0.000 1.008 192 V CB -0.756 31.057 31.823 -0.016 0.000 0.645 192 V HN 0.351 nan 8.190 nan 0.000 0.449 193 L N -0.065 121.087 121.223 -0.119 0.000 2.046 193 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 193 L C -0.049 176.786 176.870 -0.058 0.000 1.077 193 L CA 1.671 56.428 54.840 -0.137 0.000 0.747 193 L CB -1.791 40.134 42.059 -0.224 0.000 0.896 193 L HN 0.360 nan 8.230 nan 0.000 0.432 194 P HA -0.132 nan 4.420 nan 0.000 0.221 194 P C 1.068 178.381 177.300 0.022 0.000 1.145 194 P CA 1.219 64.325 63.100 0.009 0.000 0.795 194 P CB -0.027 31.680 31.700 0.012 0.000 0.775 195 N N -0.863 117.846 118.700 0.015 0.000 2.148 195 N HA 0.019 4.759 4.740 -0.000 0.000 0.186 195 N C 1.670 177.136 175.510 -0.073 0.000 1.031 195 N CA 0.940 54.015 53.050 0.042 0.000 0.848 195 N CB -0.564 38.002 38.487 0.132 0.000 1.005 195 N HN 0.136 nan 8.380 nan 0.000 0.427 196 L N 0.830 121.942 121.223 -0.185 0.000 2.201 196 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 196 L C 1.825 178.634 176.870 -0.102 0.000 1.105 196 L CA 0.623 55.313 54.840 -0.249 0.000 0.775 196 L CB -0.233 41.672 42.059 -0.257 0.000 0.913 196 L HN 0.113 nan 8.230 nan 0.000 0.440 197 L N -0.603 120.601 121.223 -0.032 0.000 2.599 197 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 197 L C 0.610 177.507 176.870 0.045 0.000 1.141 197 L CA -0.381 54.477 54.840 0.031 0.000 0.877 197 L CB 0.045 42.154 42.059 0.084 0.000 1.009 197 L HN -0.049 nan 8.230 nan 0.000 0.447 198 V N 1.826 121.761 119.914 0.036 0.000 2.540 198 V HA 0.020 4.140 4.120 -0.000 0.000 0.297 198 V C -1.834 174.289 176.094 0.047 0.000 1.024 198 V CA -1.134 61.198 62.300 0.054 0.000 1.105 198 V CB 0.009 31.874 31.823 0.069 0.000 0.938 198 V HN 0.058 nan 8.190 nan 0.000 0.482 199 P HA 0.153 nan 4.420 nan 0.000 0.260 199 P C 0.984 178.308 177.300 0.040 0.000 1.172 199 P CA 1.639 64.765 63.100 0.043 0.000 0.760 199 P CB 0.358 32.084 31.700 0.044 0.000 0.773 200 G N 3.301 112.121 108.800 0.032 0.000 2.279 200 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 200 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 200 G C 0.973 175.893 174.900 0.035 0.000 1.015 200 G CA -0.007 45.113 45.100 0.033 0.000 0.621 200 G HN 0.431 nan 8.290 nan 0.000 0.506 201 I N 1.151 121.741 120.570 0.033 0.000 2.233 201 I HA -0.071 4.099 4.170 -0.000 0.000 0.243 201 I C 2.928 179.040 176.117 -0.009 0.000 1.093 201 I CA 1.671 62.991 61.300 0.033 0.000 1.380 201 I CB -1.348 36.667 38.000 0.024 0.000 1.067 201 I HN 0.418 nan 8.210 nan 0.000 0.413 202 C N 0.925 120.206 119.300 -0.032 0.000 2.425 202 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 202 C C 2.690 177.673 174.990 -0.011 0.000 1.280 202 C CA 0.791 59.786 59.018 -0.039 0.000 1.744 202 C CB -0.872 26.849 27.740 -0.031 0.000 1.989 202 C HN 0.482 nan 8.230 nan 0.000 0.491 203 E N 1.218 121.420 120.200 0.003 0.000 2.051 203 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 203 E C 2.324 178.934 176.600 0.017 0.000 0.991 203 E CA 1.554 57.960 56.400 0.009 0.000 0.799 203 E CB -0.537 29.171 29.700 0.013 0.000 0.748 203 E HN 0.619 nan 8.360 nan 0.000 0.449 204 A N 0.687 123.523 122.820 0.027 0.000 1.902 204 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 204 A C 2.283 179.892 177.584 0.042 0.000 1.181 204 A CA 1.402 53.463 52.037 0.040 0.000 0.623 204 A CB -0.750 18.285 19.000 0.059 0.000 0.818 204 A HN 0.210 nan 8.150 nan 0.000 0.443 205 I N -0.621 119.973 120.570 0.039 0.000 2.226 205 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 205 I C 2.552 178.681 176.117 0.020 0.000 1.100 205 I CA 1.867 63.189 61.300 0.037 0.000 1.374 205 I CB -0.245 37.758 38.000 0.005 0.000 1.057 205 I HN 0.385 nan 8.210 nan 0.000 0.413 206 K N 0.497 120.902 120.400 0.009 0.000 2.026 206 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 206 K C 2.326 178.933 176.600 0.011 0.000 1.048 206 K CA 1.546 57.837 56.287 0.006 0.000 0.929 206 K CB -0.048 32.453 32.500 0.001 0.000 0.713 206 K HN 0.108 nan 8.250 nan 0.000 0.439 207 Q N 0.092 119.901 119.800 0.014 0.000 2.291 207 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 207 Q C 1.091 177.101 176.000 0.017 0.000 0.976 207 Q CA 0.910 56.721 55.803 0.015 0.000 0.875 207 Q CB -0.181 28.567 28.738 0.016 0.000 0.927 207 Q HN 0.470 nan 8.270 nan 0.000 0.450 208 S N 0.315 116.028 115.700 0.022 0.000 2.576 208 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 208 S C 1.130 175.741 174.600 0.020 0.000 1.339 208 S CA 0.240 58.455 58.200 0.024 0.000 1.039 208 S CB 1.247 64.468 63.200 0.035 0.000 0.902 208 S HN 0.603 nan 8.310 nan 0.000 0.516 209 T N 1.613 116.177 114.554 0.017 0.000 3.105 209 T HA 0.501 4.851 4.350 -0.000 0.000 0.253 209 T C 0.615 175.324 174.700 0.014 0.000 1.047 209 T CA 0.110 62.218 62.100 0.014 0.000 0.944 209 T CB -0.214 68.661 68.868 0.011 0.000 1.016 209 T HN 0.808 nan 8.240 nan 0.000 0.544 210 A N 1.791 124.622 122.820 0.018 0.000 2.448 210 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 210 A C 0.625 178.219 177.584 0.017 0.000 1.080 210 A CA -0.555 51.493 52.037 0.017 0.000 0.779 210 A CB 0.028 19.042 19.000 0.023 0.000 1.026 210 A HN 0.599 nan 8.150 nan 0.000 0.499 211 R N 0.606 121.113 120.500 0.013 0.000 2.442 211 R HA 0.215 4.555 4.340 -0.000 0.000 0.291 211 R C -0.865 175.445 176.300 0.016 0.000 1.069 211 R CA 0.256 56.362 56.100 0.011 0.000 1.022 211 R CB 0.195 30.497 30.300 0.004 0.000 0.976 211 R HN 0.635 nan 8.270 nan 0.000 0.443 212 K N 3.574 123.987 120.400 0.021 0.000 2.425 212 K HA 0.299 4.619 4.320 -0.000 0.000 0.259 212 K C -1.234 175.386 176.600 0.034 0.000 0.978 212 K CA -0.618 55.689 56.287 0.034 0.000 0.883 212 K CB 2.212 34.732 32.500 0.033 0.000 1.110 212 K HN 0.249 nan 8.250 nan 0.000 0.436 213 V N 3.486 123.420 119.914 0.032 0.000 2.459 213 V HA 0.246 4.366 4.120 -0.000 0.000 0.295 213 V C -1.015 175.121 176.094 0.070 0.000 1.029 213 V CA -1.000 61.311 62.300 0.019 0.000 0.874 213 V CB 0.925 32.719 31.823 -0.048 0.000 0.985 213 V HN 0.592 nan 8.190 nan 0.000 0.438 214 Y N 5.725 125.986 120.300 -0.065 0.000 2.335 214 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 214 Y C -0.212 175.623 175.900 -0.109 0.000 0.987 214 Y CA -1.522 56.537 58.100 -0.069 0.000 1.140 214 Y CB 1.120 39.551 38.460 -0.048 0.000 1.173 214 Y HN 0.578 nan 8.280 nan 0.000 0.486 215 I N 7.505 127.774 120.570 -0.501 0.000 2.291 215 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 215 I C 0.107 175.688 176.117 -0.893 0.000 1.064 215 I CA -0.318 60.606 61.300 -0.625 0.000 1.269 215 I CB 0.184 37.878 38.000 -0.509 0.000 1.418 215 I HN 0.640 nan 8.210 nan 0.000 0.485 216 C N 6.588 125.359 119.300 -0.881 0.000 2.652 216 C HA 0.164 4.624 4.460 -0.000 0.000 0.412 216 C C 0.741 175.509 174.990 -0.371 0.000 1.294 216 C CA -0.508 58.025 59.018 -0.809 0.000 2.127 216 C CB -0.584 26.861 27.740 -0.490 0.000 2.691 216 C HN 0.717 nan 8.230 nan 0.000 0.615 217 N N 2.382 120.861 118.700 -0.368 0.000 2.454 217 N HA 0.264 5.004 4.740 -0.000 0.000 0.254 217 N C -0.044 175.343 175.510 -0.204 0.000 1.228 217 N CA -0.186 52.734 53.050 -0.217 0.000 0.900 217 N CB 0.533 38.927 38.487 -0.155 0.000 1.089 217 N HN 0.499 nan 8.380 nan 0.000 0.449 221 Q N 0.872 120.698 119.800 0.043 0.000 2.304 221 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 221 Q C -0.607 175.406 176.000 0.021 0.000 1.035 221 Q CA -0.775 55.054 55.803 0.044 0.000 0.781 221 Q CB 2.348 31.109 28.738 0.038 0.000 1.261 221 Q HN 0.720 nan 8.270 nan 0.000 0.444 222 N N 0.670 119.390 118.700 0.033 0.000 2.454 222 N HA 0.009 4.749 4.740 -0.000 0.000 0.260 222 N C 0.723 176.238 175.510 0.008 0.000 1.218 222 N CA 1.364 54.428 53.050 0.023 0.000 0.904 222 N CB 0.343 38.845 38.487 0.026 0.000 1.065 222 N HN 0.923 nan 8.380 nan 0.000 0.462 223 G N 2.576 111.376 108.800 0.001 0.000 2.179 223 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 223 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 223 G C 0.558 175.441 174.900 -0.029 0.000 0.977 223 G CA 0.700 45.794 45.100 -0.011 0.000 0.641 223 G HN 0.721 nan 8.290 nan 0.000 0.533 224 E N -1.653 118.528 120.200 -0.032 0.000 2.905 224 E HA 0.136 4.486 4.350 -0.000 0.000 0.197 224 E C 1.490 178.008 176.600 -0.136 0.000 1.016 224 E CA 0.852 57.239 56.400 -0.023 0.000 1.307 224 E CB 0.449 30.171 29.700 0.037 0.000 1.255 224 E HN 0.577 nan 8.360 nan 0.000 0.527 225 T N 0.090 114.481 114.554 -0.271 0.000 3.415 225 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 225 T C -0.448 174.104 174.700 -0.247 0.000 1.007 225 T CA -0.559 61.078 62.100 -0.770 0.000 0.958 225 T CB -0.158 68.235 68.868 -0.791 0.000 1.171 225 T HN -0.158 nan 8.240 nan 0.000 0.500 226 D N 2.305 122.689 120.400 -0.027 0.000 2.520 226 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 226 D C 1.510 177.942 176.300 0.219 0.000 1.160 226 D CA 1.770 55.828 54.000 0.096 0.000 0.877 226 D CB 0.547 41.396 40.800 0.081 0.000 1.150 226 D HN 0.699 nan 8.370 nan 0.000 0.494 227 G N 2.456 111.372 108.800 0.194 0.000 2.184 227 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 227 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 227 G C 0.115 175.168 174.900 0.254 0.000 0.975 227 G CA -0.120 45.096 45.100 0.193 0.000 0.642 227 G HN 0.481 nan 8.290 nan 0.000 0.536 228 Y N 2.460 122.792 120.300 0.052 0.000 2.526 228 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 228 Y C 1.767 177.751 175.900 0.140 0.000 1.156 228 Y CA 0.133 58.258 58.100 0.041 0.000 1.419 228 Y CB 0.456 38.827 38.460 -0.148 0.000 1.250 228 Y HN 0.351 nan 8.280 nan 0.000 0.540 229 T N -1.013 113.661 114.554 0.201 0.000 2.810 229 T HA 0.519 4.869 4.350 -0.000 0.000 0.277 229 T C 1.377 176.271 174.700 0.324 0.000 0.973 229 T CA -0.329 61.890 62.100 0.199 0.000 0.949 229 T CB 1.029 69.958 68.868 0.101 0.000 1.075 229 T HN 0.646 nan 8.240 nan 0.000 0.537 230 A N 0.887 123.834 122.820 0.211 0.000 1.902 230 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 230 A C 2.667 180.386 177.584 0.225 0.000 1.181 230 A CA 2.333 54.485 52.037 0.192 0.000 0.623 230 A CB -1.582 17.466 19.000 0.080 0.000 0.818 230 A HN 1.161 nan 8.150 nan 0.000 0.443 231 S N 0.072 115.858 115.700 0.143 0.000 2.402 231 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 231 S C 1.389 176.036 174.600 0.079 0.000 1.021 231 S CA 1.416 59.677 58.200 0.102 0.000 0.974 231 S CB -0.529 62.708 63.200 0.060 0.000 0.800 231 S HN 0.514 nan 8.310 nan 0.000 0.484 232 D N 1.343 121.769 120.400 0.044 0.000 2.144 232 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 232 D C 1.753 178.045 176.300 -0.014 0.000 0.984 232 D CA 1.470 55.392 54.000 -0.129 0.000 0.834 232 D CB -0.542 39.999 40.800 -0.432 0.000 0.955 232 D HN 0.617 nan 8.370 nan 0.000 0.465 233 H N -0.193 118.977 119.070 0.166 0.000 2.326 233 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 233 H C 1.908 177.266 175.328 0.050 0.000 1.081 233 H CA 0.718 56.891 56.048 0.208 0.000 1.334 233 H CB -0.187 29.756 29.762 0.301 0.000 1.385 233 H HN 0.017 nan 8.280 nan 0.000 0.504 234 L N 0.612 121.958 121.223 0.205 0.000 2.056 234 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 234 L C 2.262 179.129 176.870 -0.005 0.000 1.078 234 L CA 1.575 56.441 54.840 0.043 0.000 0.749 234 L CB -0.575 41.550 42.059 0.110 0.000 0.901 234 L HN 0.166 nan 8.230 nan 0.000 0.433 235 Q N -0.195 119.621 119.800 0.027 0.000 2.096 235 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 235 Q C 2.168 178.192 176.000 0.040 0.000 0.982 235 Q CA 2.237 58.050 55.803 0.017 0.000 0.850 235 Q CB -0.470 28.267 28.738 -0.002 0.000 0.901 235 Q HN 0.601 nan 8.270 nan 0.000 0.422 236 A N 0.044 122.899 122.820 0.058 0.000 1.933 236 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 236 A C 1.205 178.867 177.584 0.130 0.000 1.175 236 A CA 0.716 52.843 52.037 0.150 0.000 0.628 236 A CB -0.619 18.455 19.000 0.124 0.000 0.814 236 A HN 0.432 nan 8.150 nan 0.000 0.444 240 H N -0.512 118.564 119.070 0.011 0.000 2.497 240 H HA 0.257 4.813 4.556 -0.000 0.000 0.282 240 H C 1.520 176.845 175.328 -0.006 0.000 1.003 240 H CA 1.281 57.340 56.048 0.019 0.000 1.307 240 H CB 0.433 30.216 29.762 0.034 0.000 1.437 240 H HN 0.171 nan 8.280 nan 0.000 0.544 241 C N -0.967 118.386 119.300 0.088 0.000 3.757 241 C HA 0.617 5.077 4.460 -0.000 0.000 0.358 241 C C 1.407 176.396 174.990 -0.001 0.000 1.484 241 C CA 0.174 59.206 59.018 0.023 0.000 1.862 241 C CB -0.024 27.702 27.740 -0.023 0.000 2.654 241 C HN 0.861 nan 8.230 nan 0.000 0.699 242 G N 1.034 109.834 108.800 -0.000 0.000 2.593 242 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.237 242 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.237 242 G C -0.373 174.519 174.900 -0.012 0.000 1.312 242 G CA -0.033 45.062 45.100 -0.007 0.000 0.896 242 G HN 0.670 nan 8.290 nan 0.000 0.574 243 V N 0.718 120.625 119.914 -0.010 0.000 2.997 243 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 243 V C 1.708 177.796 176.094 -0.010 0.000 1.066 243 V CA 1.830 64.124 62.300 -0.010 0.000 1.039 243 V CB 0.950 32.770 31.823 -0.005 0.000 1.081 243 V HN 3.014 nan 8.190 nan 0.000 0.467 244 G N 4.188 112.983 108.800 -0.008 0.000 2.147 244 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 244 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 244 G C 0.295 175.189 174.900 -0.010 0.000 1.005 244 G CA 0.403 45.500 45.100 -0.005 0.000 0.713 244 G HN 0.605 nan 8.290 nan 0.000 0.515 245 I N -1.080 119.478 120.570 -0.021 0.000 3.718 245 I HA 0.214 4.384 4.170 -0.000 0.000 0.297 245 I C 0.894 176.994 176.117 -0.028 0.000 1.220 245 I CA 0.684 61.962 61.300 -0.037 0.000 1.381 245 I CB 0.187 38.146 38.000 -0.067 0.000 1.238 245 I HN 0.024 nan 8.210 nan 0.000 0.448 246 V N 2.774 122.675 119.914 -0.021 0.000 2.444 246 V HA 0.293 4.413 4.120 -0.000 0.000 0.294 246 V C 0.359 176.463 176.094 0.017 0.000 1.022 246 V CA -0.458 61.846 62.300 0.006 0.000 0.850 246 V CB 2.317 34.142 31.823 0.003 0.000 0.992 246 V HN 0.117 nan 8.190 nan 0.000 0.426 247 D N 1.365 121.780 120.400 0.024 0.000 2.269 247 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 247 D C 0.056 176.369 176.300 0.023 0.000 0.962 247 D CA 0.876 54.887 54.000 0.019 0.000 0.884 247 D CB 0.581 41.390 40.800 0.015 0.000 1.023 247 D HN 0.543 nan 8.370 nan 0.000 0.484 248 D N 0.086 120.502 120.400 0.027 0.000 2.575 248 D HA 0.367 5.007 4.640 -0.000 0.000 0.236 248 D C -0.486 175.837 176.300 0.038 0.000 1.075 248 D CA -0.501 53.512 54.000 0.023 0.000 0.860 248 D CB 2.836 43.638 40.800 0.004 0.000 1.475 248 D HN -0.046 nan 8.370 nan 0.000 0.474 249 I N 1.624 122.214 120.570 0.033 0.000 2.378 249 I HA 0.356 4.525 4.170 -0.000 0.000 0.291 249 I C -1.155 174.924 176.117 -0.064 0.000 0.992 249 I CA -0.840 60.474 61.300 0.023 0.000 1.154 249 I CB 1.375 39.429 38.000 0.090 0.000 1.315 249 I HN 0.170 nan 8.210 nan 0.000 0.448 250 L N 9.281 130.398 121.223 -0.176 0.000 2.272 250 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 250 L C -1.006 175.742 176.870 -0.204 0.000 1.032 250 L CA -0.498 54.202 54.840 -0.234 0.000 0.810 250 L CB 1.306 43.108 42.059 -0.428 0.000 1.205 250 L HN 0.532 nan 8.230 nan 0.000 0.422 251 V N 0.888 120.785 119.914 -0.028 0.000 2.876 251 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 251 V C -0.836 175.407 176.094 0.250 0.000 1.085 251 V CA -0.894 61.438 62.300 0.053 0.000 0.945 251 V CB 1.552 33.381 31.823 0.011 0.000 1.017 251 V HN 0.827 nan 8.190 nan 0.000 0.428 252 H N 2.971 122.120 119.070 0.132 0.000 2.911 252 H HA 0.599 5.155 4.556 -0.000 0.000 0.273 252 H C 0.995 176.306 175.328 -0.029 0.000 1.157 252 H CA 0.569 56.679 56.048 0.104 0.000 1.402 252 H CB 1.025 30.802 29.762 0.025 0.000 1.463 252 H HN 1.038 nan 8.280 nan 0.000 0.475 253 G N 4.639 113.195 108.800 -0.406 0.000 3.284 253 G HA2 0.036 3.996 3.960 -0.000 0.000 0.236 253 G HA3 0.036 3.996 3.960 -0.000 0.000 0.236 253 G C -0.072 174.531 174.900 -0.496 0.000 1.158 253 G CA -0.296 44.596 45.100 -0.347 0.000 0.774 253 G HN 0.489 nan 8.290 nan 0.000 0.545 254 E N 0.313 119.984 120.200 -0.882 0.000 2.281 254 E HA 0.417 4.767 4.350 -0.000 0.000 0.257 254 E C -2.470 173.960 176.600 -0.282 0.000 0.971 254 E CA -1.863 54.126 56.400 -0.685 0.000 0.839 254 E CB 1.383 30.372 29.700 -1.186 0.000 1.238 254 E HN -0.072 nan 8.360 nan 0.000 0.412 255 P HA 0.383 nan 4.420 nan 0.000 0.279 255 P C -0.436 176.966 177.300 0.170 0.000 1.282 255 P CA -0.319 62.820 63.100 0.065 0.000 0.788 255 P CB 0.609 32.338 31.700 0.048 0.000 1.139 256 I N -0.760 119.870 120.570 0.099 0.000 2.608 256 I HA 0.223 4.393 4.170 -0.000 0.000 0.295 256 I C 0.286 176.432 176.117 0.047 0.000 1.049 256 I CA -0.720 60.617 61.300 0.061 0.000 1.063 256 I CB 1.923 39.925 38.000 0.002 0.000 1.248 256 I HN 0.314 nan 8.210 nan 0.000 0.424 257 S N 2.512 118.237 115.700 0.042 0.000 2.559 257 S HA 0.011 4.481 4.470 -0.000 0.000 0.282 257 S C 0.458 175.082 174.600 0.040 0.000 1.336 257 S CA -0.259 57.965 58.200 0.040 0.000 1.037 257 S CB 0.689 63.911 63.200 0.037 0.000 0.853 257 S HN 0.589 nan 8.310 nan 0.000 0.523 258 D N 1.500 121.923 120.400 0.037 0.000 2.183 258 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 258 D C 2.267 178.592 176.300 0.043 0.000 0.969 258 D CA 1.800 55.822 54.000 0.037 0.000 0.842 258 D CB -0.829 39.990 40.800 0.031 0.000 0.957 258 D HN 0.893 nan 8.370 nan 0.000 0.484 259 T N -1.346 113.232 114.554 0.041 0.000 2.746 259 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 259 T C 2.191 176.930 174.700 0.065 0.000 1.039 259 T CA 1.033 63.158 62.100 0.043 0.000 1.142 259 T CB -0.765 68.124 68.868 0.034 0.000 0.866 259 T HN -0.033 nan 8.240 nan 0.000 0.444 260 V N 1.913 121.875 119.914 0.080 0.000 2.295 260 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 260 V C 2.871 179.079 176.094 0.189 0.000 1.049 260 V CA 1.825 64.210 62.300 0.142 0.000 1.024 260 V CB -0.643 31.241 31.823 0.102 0.000 0.648 260 V HN 0.495 nan 8.190 nan 0.000 0.447 261 K N 0.184 120.648 120.400 0.106 0.000 2.074 261 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 261 K C 2.302 178.974 176.600 0.119 0.000 1.048 261 K CA 1.682 58.028 56.287 0.099 0.000 0.926 261 K CB -0.464 32.070 32.500 0.057 0.000 0.713 261 K HN 0.493 nan 8.250 nan 0.000 0.444 262 A N 1.631 124.503 122.820 0.087 0.000 1.877 262 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 262 A C 2.061 179.681 177.584 0.059 0.000 1.186 262 A CA 1.554 53.629 52.037 0.063 0.000 0.620 262 A CB -0.356 18.669 19.000 0.043 0.000 0.822 262 A HN 0.190 nan 8.150 nan 0.000 0.443 263 K N -1.692 118.746 120.400 0.064 0.000 2.057 263 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 263 K C 1.809 178.379 176.600 -0.049 0.000 1.049 263 K CA 1.690 57.975 56.287 -0.004 0.000 0.931 263 K CB -0.289 32.199 32.500 -0.021 0.000 0.714 263 K HN 0.579 nan 8.250 nan 0.000 0.440 264 Y N 0.216 120.517 120.300 0.001 0.000 2.314 264 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 264 Y C 2.207 178.112 175.900 0.008 0.000 1.129 264 Y CA 1.026 59.128 58.100 0.003 0.000 1.201 264 Y CB -0.238 38.223 38.460 0.001 0.000 0.999 264 Y HN 0.155 nan 8.280 nan 0.000 0.541 265 A N 0.182 123.085 122.820 0.139 0.000 2.019 265 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 265 A C 2.117 179.728 177.584 0.046 0.000 1.164 265 A CA 1.527 53.614 52.037 0.084 0.000 0.644 265 A CB -0.470 18.569 19.000 0.066 0.000 0.805 265 A HN 0.397 nan 8.150 nan 0.000 0.449 266 K N -0.190 120.222 120.400 0.020 0.000 2.280 266 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 266 K C 0.669 177.264 176.600 -0.009 0.000 1.047 266 K CA 1.305 57.590 56.287 -0.003 0.000 0.942 266 K CB -0.030 32.455 32.500 -0.025 0.000 0.739 266 K HN 0.607 nan 8.250 nan 0.000 0.457 267 E N 0.675 120.871 120.200 -0.007 0.000 2.496 267 E HA 0.063 4.412 4.350 -0.000 0.000 0.202 267 E C -0.771 175.849 176.600 0.034 0.000 1.021 267 E CA -0.105 56.294 56.400 -0.001 0.000 1.015 267 E CB 0.406 30.089 29.700 -0.030 0.000 1.102 267 E HN 0.117 nan 8.360 nan 0.000 0.452 268 K N -0.201 120.225 120.400 0.043 0.000 3.016 268 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 268 K C -0.251 176.393 176.600 0.074 0.000 1.043 268 K CA 0.555 56.873 56.287 0.052 0.000 0.761 268 K CB -1.696 30.826 32.500 0.037 0.000 1.230 268 K HN 0.211 nan 8.250 nan 0.000 0.485 269 A N 1.681 124.567 122.820 0.110 0.000 2.317 269 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 269 A C 0.136 177.797 177.584 0.128 0.000 1.178 269 A CA -0.581 51.541 52.037 0.142 0.000 0.817 269 A CB 0.804 19.957 19.000 0.254 0.000 1.189 269 A HN 0.345 nan 8.150 nan 0.000 0.489 270 E N 1.672 121.922 120.200 0.084 0.000 2.416 270 E HA 0.627 4.976 4.350 -0.000 0.000 0.273 270 E C -3.033 173.579 176.600 0.020 0.000 0.935 270 E CA -2.371 54.062 56.400 0.056 0.000 0.784 270 E CB 1.117 30.855 29.700 0.063 0.000 1.301 270 E HN 0.276 nan 8.360 nan 0.000 0.454 271 P HA -0.015 nan 4.420 nan 0.000 0.266 271 P C -0.548 176.772 177.300 0.033 0.000 1.195 271 P CA -0.260 62.831 63.100 -0.013 0.000 0.768 271 P CB 0.477 32.175 31.700 -0.004 0.000 0.838 272 V N 5.254 125.185 119.914 0.029 0.000 2.405 272 V HA 0.032 4.152 4.120 -0.000 0.000 0.264 272 V C 0.689 176.819 176.094 0.059 0.000 1.048 272 V CA -0.338 62.007 62.300 0.076 0.000 0.966 272 V CB -0.301 31.539 31.823 0.028 0.000 1.015 272 V HN 0.371 nan 8.190 nan 0.000 0.477 273 I N 5.831 126.447 120.570 0.076 0.000 2.683 273 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 273 I C 0.437 176.586 176.117 0.053 0.000 1.175 273 I CA 0.243 61.577 61.300 0.055 0.000 1.429 273 I CB 0.767 38.801 38.000 0.057 0.000 1.371 273 I HN 0.214 nan 8.210 nan 0.000 0.569 274 V N 6.880 126.812 119.914 0.029 0.000 2.353 274 V HA 0.113 4.233 4.120 -0.000 0.000 0.264 274 V C -0.096 176.018 176.094 0.034 0.000 1.049 274 V CA -0.694 61.621 62.300 0.024 0.000 0.896 274 V CB 0.680 32.500 31.823 -0.006 0.000 1.025 274 V HN 0.730 nan 8.190 nan 0.000 0.475 275 D N 3.663 124.094 120.400 0.051 0.000 2.485 275 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 275 D C 0.673 177.014 176.300 0.068 0.000 1.112 275 D CA -0.574 53.467 54.000 0.068 0.000 0.911 275 D CB 1.123 41.964 40.800 0.068 0.000 1.019 275 D HN 0.509 nan 8.370 nan 0.000 0.516 276 E N 0.704 120.938 120.200 0.057 0.000 2.150 276 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 276 E C 0.754 177.311 176.600 -0.072 0.000 0.985 276 E CA 1.009 57.394 56.400 -0.026 0.000 0.814 276 E CB -0.024 29.622 29.700 -0.090 0.000 0.752 276 E HN 0.585 nan 8.360 nan 0.000 0.466 277 H N 0.822 119.896 119.070 0.007 0.000 2.326 277 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 277 H C 1.960 177.293 175.328 0.009 0.000 1.081 277 H CA 1.229 57.281 56.048 0.007 0.000 1.334 277 H CB 0.111 29.875 29.762 0.004 0.000 1.385 277 H HN -0.032 nan 8.280 nan 0.000 0.504 278 K N 0.276 120.751 120.400 0.125 0.000 2.097 278 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 278 K C 2.051 178.680 176.600 0.048 0.000 1.050 278 K CA 0.966 57.297 56.287 0.073 0.000 0.938 278 K CB -0.077 32.459 32.500 0.060 0.000 0.718 278 K HN 0.229 nan 8.250 nan 0.000 0.442 279 L N 0.713 121.961 121.223 0.041 0.000 2.056 279 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 279 L C 2.598 179.478 176.870 0.015 0.000 1.078 279 L CA 1.131 55.990 54.840 0.031 0.000 0.749 279 L CB -0.358 41.718 42.059 0.028 0.000 0.901 279 L HN -0.057 nan 8.230 nan 0.000 0.433 280 K N -0.184 120.213 120.400 -0.005 0.000 2.097 280 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 280 K C 2.219 178.821 176.600 0.005 0.000 1.049 280 K CA 1.032 57.310 56.287 -0.015 0.000 0.933 280 K CB -0.711 31.758 32.500 -0.052 0.000 0.717 280 K HN 0.495 nan 8.250 nan 0.000 0.442 281 A N 0.642 123.473 122.820 0.019 0.000 1.978 281 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 281 A C 2.054 179.650 177.584 0.019 0.000 1.170 281 A CA 1.465 53.517 52.037 0.024 0.000 0.636 281 A CB -0.515 18.506 19.000 0.036 0.000 0.810 281 A HN 0.412 nan 8.150 nan 0.000 0.448 282 L N -1.371 119.864 121.223 0.020 0.000 2.610 282 L HA 0.162 4.502 4.340 -0.000 0.000 0.232 282 L C 1.637 178.515 176.870 0.014 0.000 1.149 282 L CA 0.539 55.390 54.840 0.017 0.000 0.872 282 L CB -0.243 41.830 42.059 0.023 0.000 0.992 282 L HN 0.585 nan 8.230 nan 0.000 0.447 283 G N 0.525 109.332 108.800 0.012 0.000 2.132 283 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 283 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 283 G C 0.169 175.074 174.900 0.010 0.000 0.989 283 G CA 0.111 45.216 45.100 0.009 0.000 0.676 283 G HN 0.241 nan 8.290 nan 0.000 0.522 284 V N -1.693 118.229 119.914 0.013 0.000 2.994 284 V HA 1.002 5.122 4.120 -0.000 0.000 0.318 284 V C 0.938 177.039 176.094 0.011 0.000 1.085 284 V CA -0.314 61.996 62.300 0.017 0.000 0.998 284 V CB 1.659 33.500 31.823 0.030 0.000 1.063 284 V HN 1.263 nan 8.190 nan 0.000 0.447 285 G N 0.707 109.514 108.800 0.011 0.000 2.539 285 G HA2 0.525 4.485 3.960 -0.000 0.000 0.258 285 G HA3 0.525 4.485 3.960 -0.000 0.000 0.258 285 G C -0.291 174.614 174.900 0.008 0.000 1.202 285 G CA -0.271 44.832 45.100 0.006 0.000 0.851 285 G HN 0.944 nan 8.290 nan 0.000 0.556 286 T N 1.298 115.854 114.554 0.004 0.000 2.786 286 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 286 T C 0.012 174.725 174.700 0.021 0.000 0.992 286 T CA -0.077 62.027 62.100 0.007 0.000 0.954 286 T CB 0.962 69.827 68.868 -0.005 0.000 0.934 286 T HN 0.333 nan 8.240 nan 0.000 0.440 287 I N 2.787 123.378 120.570 0.035 0.000 2.330 287 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 287 I C 0.358 176.592 176.117 0.195 0.000 1.025 287 I CA -0.390 60.968 61.300 0.097 0.000 1.197 287 I CB 1.154 39.199 38.000 0.075 0.000 1.358 287 I HN 0.456 nan 8.210 nan 0.000 0.467 288 S N 4.951 120.746 115.700 0.159 0.000 2.473 288 S HA 0.614 5.084 4.470 -0.000 0.000 0.307 288 S C -0.948 173.644 174.600 -0.012 0.000 1.094 288 S CA -0.309 57.958 58.200 0.111 0.000 1.070 288 S CB 1.096 64.288 63.200 -0.013 0.000 1.019 288 S HN 0.657 nan 8.310 nan 0.000 0.480 289 D N 1.040 121.319 120.400 -0.201 0.000 2.792 289 D HA 0.192 4.832 4.640 -0.000 0.000 0.335 289 D C -1.803 174.094 176.300 -0.672 0.000 1.353 289 D CA -0.449 53.188 54.000 -0.604 0.000 0.839 289 D CB 0.526 40.701 40.800 -1.042 0.000 1.396 289 D HN 0.494 nan 8.370 nan 0.000 0.479 290 Y N 1.231 121.247 120.300 -0.473 0.000 2.585 290 Y HA 0.258 4.808 4.550 -0.000 0.000 0.354 290 Y C 0.670 176.484 175.900 -0.144 0.000 1.024 290 Y CA 0.052 58.062 58.100 -0.149 0.000 1.321 290 Y CB 0.097 38.514 38.460 -0.071 0.000 1.151 290 Y HN 0.178 nan 8.280 nan 0.000 0.525 291 F N 1.140 121.367 119.950 0.462 0.000 2.746 291 F HA 0.226 4.753 4.527 -0.000 0.000 0.320 291 F C 0.254 176.122 175.800 0.113 0.000 1.097 291 F CA -0.619 57.551 58.000 0.283 0.000 1.195 291 F CB 0.379 39.569 39.000 0.316 0.000 1.056 291 F HN 0.221 nan 8.300 nan 0.000 0.562 292 V N -0.973 118.977 119.914 0.060 0.000 2.815 292 V HA 0.751 4.871 4.120 -0.000 0.000 0.314 292 V C -0.576 175.478 176.094 -0.067 0.000 1.064 292 V CA -1.088 61.100 62.300 -0.185 0.000 0.952 292 V CB 2.413 33.901 31.823 -0.560 0.000 1.020 292 V HN -0.008 nan 8.190 nan 0.000 0.439 293 L N 1.250 122.440 121.223 -0.055 0.000 2.301 293 L HA 0.869 5.209 4.340 -0.000 0.000 0.264 293 L C 0.362 177.213 176.870 -0.031 0.000 1.016 293 L CA -0.506 54.324 54.840 -0.017 0.000 0.821 293 L CB 1.977 44.046 42.059 0.016 0.000 1.346 293 L HN 0.949 nan 8.230 nan 0.000 0.429 294 E N 0.682 120.878 120.200 -0.007 0.000 2.081 294 E HA 0.630 4.980 4.350 -0.000 0.000 0.276 294 E C -0.369 176.242 176.600 0.018 0.000 0.950 294 E CA -0.085 56.320 56.400 0.008 0.000 0.776 294 E CB 1.368 31.078 29.700 0.017 0.000 1.094 294 E HN 0.603 nan 8.360 nan 0.000 0.402 299 L N 3.939 125.272 121.223 0.183 0.000 2.294 299 L HA 0.784 5.124 4.340 -0.000 0.000 0.283 299 L C -0.175 176.657 176.870 -0.063 0.000 1.015 299 L CA 0.065 54.892 54.840 -0.021 0.000 0.831 299 L CB 0.816 42.741 42.059 -0.224 0.000 1.217 299 L HN 0.642 nan 8.230 nan 0.000 0.420 300 R N 2.480 122.939 120.500 -0.069 0.000 2.803 300 R HA 0.406 4.746 4.340 -0.000 0.000 0.276 300 R C -0.768 175.478 176.300 -0.089 0.000 0.978 300 R CA -1.079 54.992 56.100 -0.049 0.000 0.939 300 R CB 1.355 31.665 30.300 0.018 0.000 1.179 300 R HN 0.610 nan 8.270 nan 0.000 0.472 301 H N 0.688 119.743 119.070 -0.026 0.000 2.790 301 H HA 0.017 4.573 4.556 -0.000 0.000 0.358 301 H C 0.541 175.887 175.328 0.029 0.000 1.103 301 H CA 0.468 56.513 56.048 -0.006 0.000 1.426 301 H CB 0.638 30.377 29.762 -0.038 0.000 1.424 301 H HN 0.225 nan 8.280 nan 0.000 0.599 302 N N 2.237 121.074 118.700 0.230 0.000 2.448 302 N HA 0.040 4.780 4.740 -0.000 0.000 0.250 302 N C 0.514 176.126 175.510 0.169 0.000 1.136 302 N CA 0.093 53.252 53.050 0.181 0.000 0.953 302 N CB 0.553 39.161 38.487 0.203 0.000 1.251 302 N HN 0.736 nan 8.380 nan 0.000 0.502 303 A N 3.043 125.932 122.820 0.114 0.000 1.940 303 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 303 A C 2.301 179.927 177.584 0.070 0.000 1.176 303 A CA 1.659 53.733 52.037 0.063 0.000 0.631 303 A CB -0.455 18.579 19.000 0.057 0.000 0.814 303 A HN 0.641 nan 8.150 nan 0.000 0.446 304 S N -0.895 114.895 115.700 0.150 0.000 2.345 304 S HA -0.118 4.352 4.470 -0.000 0.000 0.220 304 S C 2.162 176.887 174.600 0.208 0.000 1.031 304 S CA 1.345 59.693 58.200 0.247 0.000 0.996 304 S CB -0.221 63.124 63.200 0.242 0.000 0.882 304 S HN 0.533 nan 8.310 nan 0.000 0.445 305 K N 0.773 121.300 120.400 0.211 0.000 2.026 305 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 305 K C 2.080 178.857 176.600 0.293 0.000 1.048 305 K CA 1.174 57.621 56.287 0.267 0.000 0.929 305 K CB -0.621 32.061 32.500 0.303 0.000 0.713 305 K HN 0.236 nan 8.250 nan 0.000 0.439 306 V N 1.057 121.089 119.914 0.195 0.000 2.295 306 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 306 V C 2.297 178.281 176.094 -0.183 0.000 1.049 306 V CA 1.866 64.110 62.300 -0.094 0.000 1.024 306 V CB -0.494 31.177 31.823 -0.253 0.000 0.648 306 V HN 0.274 nan 8.190 nan 0.000 0.447 307 S N -0.302 115.246 115.700 -0.252 0.000 2.374 307 S HA -0.298 4.172 4.470 -0.000 0.000 0.227 307 S C 2.015 176.301 174.600 -0.524 0.000 1.037 307 S CA 2.047 59.931 58.200 -0.526 0.000 1.024 307 S CB -0.353 62.249 63.200 -0.996 0.000 0.861 307 S HN 0.840 nan 8.310 nan 0.000 0.456 308 E N 1.340 121.358 120.200 -0.302 0.000 2.107 308 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 308 E C 2.051 178.665 176.600 0.022 0.000 0.982 308 E CA 0.896 57.282 56.400 -0.023 0.000 0.809 308 E CB -0.298 29.547 29.700 0.242 0.000 0.756 308 E HN 0.457 nan 8.360 nan 0.000 0.459 309 A N 1.153 124.004 122.820 0.052 0.000 1.930 309 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 309 A C 2.131 179.704 177.584 -0.019 0.000 1.175 309 A CA 1.080 53.164 52.037 0.079 0.000 0.627 309 A CB -0.507 18.618 19.000 0.208 0.000 0.815 309 A HN 0.362 nan 8.150 nan 0.000 0.443 310 I N -0.634 119.876 120.570 -0.101 0.000 2.830 310 I HA -0.150 4.020 4.170 -0.000 0.000 0.263 310 I C 1.805 177.876 176.117 -0.077 0.000 1.230 310 I CA 0.711 61.945 61.300 -0.111 0.000 1.480 310 I CB -0.009 37.892 38.000 -0.164 0.000 1.095 310 I HN 0.282 nan 8.210 nan 0.000 0.455 311 L N -0.278 120.905 121.223 -0.066 0.000 2.500 311 L HA 0.179 4.519 4.340 -0.000 0.000 0.219 311 L C 1.672 178.550 176.870 0.014 0.000 1.057 311 L CA 0.047 54.871 54.840 -0.027 0.000 0.854 311 L CB -0.627 41.417 42.059 -0.024 0.000 1.078 311 L HN 0.122 nan 8.230 nan 0.000 0.480 312 E N 0.000 120.218 120.200 0.030 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.425 56.400 0.042 0.000 0.976 312 E CB 0.000 29.736 29.700 0.060 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440