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 1omw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLV SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 E N 0.478 120.676 120.200 -0.004 0.000 2.434 3 E HA 0.418 4.768 4.350 -0.000 0.000 0.207 3 E C 1.446 178.043 176.600 -0.005 0.000 0.929 3 E CA 0.592 56.989 56.400 -0.004 0.000 1.001 3 E CB -0.189 29.508 29.700 -0.005 0.000 1.016 3 E HN 0.622 nan 8.360 nan 0.000 0.502 4 L N 0.727 121.948 121.223 -0.004 0.000 2.141 4 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 4 L C 1.213 178.080 176.870 -0.005 0.000 1.094 4 L CA 1.235 56.072 54.840 -0.004 0.000 0.763 4 L CB -0.094 41.964 42.059 -0.003 0.000 0.908 4 L HN 0.096 nan 8.230 nan 0.000 0.437 5 D N -0.757 119.640 120.400 -0.004 0.000 2.333 5 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 5 D C 1.988 178.285 176.300 -0.005 0.000 0.984 5 D CA 0.551 54.548 54.000 -0.005 0.000 0.873 5 D CB 0.171 40.969 40.800 -0.004 0.000 0.935 5 D HN 0.392 nan 8.370 nan 0.000 0.521 6 Q N -0.187 119.610 119.800 -0.006 0.000 2.435 6 Q HA 0.115 4.455 4.340 -0.000 0.000 0.207 6 Q C 1.814 177.809 176.000 -0.008 0.000 0.956 6 Q CA 0.439 56.238 55.803 -0.006 0.000 0.917 6 Q CB 0.455 29.190 28.738 -0.006 0.000 0.997 6 Q HN 0.262 nan 8.270 nan 0.000 0.497 7 L N -1.274 119.944 121.223 -0.008 0.000 2.537 7 L HA 0.124 4.464 4.340 -0.000 0.000 0.224 7 L C 1.945 178.809 176.870 -0.010 0.000 1.065 7 L CA 0.150 54.984 54.840 -0.009 0.000 0.860 7 L CB 0.180 42.233 42.059 -0.009 0.000 1.086 7 L HN -0.010 nan 8.230 nan 0.000 0.482 8 R N 0.349 120.844 120.500 -0.008 0.000 2.148 8 R HA -0.181 4.159 4.340 -0.000 0.000 0.223 8 R C 2.189 178.483 176.300 -0.010 0.000 1.088 8 R CA 1.384 57.478 56.100 -0.009 0.000 0.985 8 R CB -0.122 30.175 30.300 -0.006 0.000 0.880 8 R HN 0.398 nan 8.270 nan 0.000 0.451 9 Q N 0.939 120.734 119.800 -0.009 0.000 2.172 9 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 9 Q C 1.756 177.749 176.000 -0.012 0.000 0.964 9 Q CA 1.800 57.597 55.803 -0.009 0.000 0.855 9 Q CB 0.027 28.760 28.738 -0.008 0.000 0.918 9 Q HN 0.218 nan 8.270 nan 0.000 0.444 10 E N 0.524 120.717 120.200 -0.012 0.000 2.208 10 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 10 E C 1.788 178.377 176.600 -0.018 0.000 0.988 10 E CA 1.317 57.708 56.400 -0.015 0.000 0.828 10 E CB -0.392 29.300 29.700 -0.014 0.000 0.763 10 E HN 0.498 nan 8.360 nan 0.000 0.478 11 A N 0.532 123.341 122.820 -0.018 0.000 1.930 11 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 11 A C 2.160 179.731 177.584 -0.022 0.000 1.175 11 A CA 1.695 53.719 52.037 -0.021 0.000 0.627 11 A CB -0.593 18.395 19.000 -0.019 0.000 0.815 11 A HN 0.300 nan 8.150 nan 0.000 0.443 12 E N -0.094 120.096 120.200 -0.017 0.000 2.152 12 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 12 E C 1.945 178.534 176.600 -0.018 0.000 0.983 12 E CA 1.340 57.730 56.400 -0.017 0.000 0.818 12 E CB -0.224 29.468 29.700 -0.012 0.000 0.758 12 E HN 0.691 nan 8.360 nan 0.000 0.467 13 Q N -0.930 118.859 119.800 -0.018 0.000 2.425 13 Q HA 0.173 4.513 4.340 -0.000 0.000 0.204 13 Q C 1.583 177.570 176.000 -0.022 0.000 0.933 13 Q CA 0.198 55.990 55.803 -0.018 0.000 0.939 13 Q CB 0.334 29.062 28.738 -0.016 0.000 1.044 13 Q HN 0.287 nan 8.270 nan 0.000 0.513 14 L N -0.733 120.474 121.223 -0.026 0.000 2.357 14 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 14 L C 1.829 178.676 176.870 -0.038 0.000 1.075 14 L CA 0.525 55.345 54.840 -0.032 0.000 0.830 14 L CB 0.114 42.151 42.059 -0.035 0.000 0.996 14 L HN -0.007 nan 8.230 nan 0.000 0.467 15 K N 0.086 120.464 120.400 -0.037 0.000 2.063 15 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 15 K C 1.791 178.369 176.600 -0.036 0.000 1.048 15 K CA 1.468 57.731 56.287 -0.040 0.000 0.928 15 K CB -0.095 32.385 32.500 -0.034 0.000 0.713 15 K HN 0.248 nan 8.250 nan 0.000 0.442 16 N N 0.764 119.447 118.700 -0.028 0.000 2.216 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 16 N C 1.715 177.209 175.510 -0.026 0.000 1.017 16 N CA 0.895 53.931 53.050 -0.024 0.000 0.861 16 N CB -0.076 38.399 38.487 -0.019 0.000 0.986 16 N HN 0.299 nan 8.380 nan 0.000 0.428 17 Q N 0.465 120.248 119.800 -0.028 0.000 2.226 17 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 17 Q C 1.916 177.895 176.000 -0.035 0.000 0.975 17 Q CA 0.770 56.555 55.803 -0.029 0.000 0.866 17 Q CB 0.046 28.767 28.738 -0.029 0.000 0.915 17 Q HN 0.346 nan 8.270 nan 0.000 0.440 18 I N 0.036 120.580 120.570 -0.043 0.000 2.193 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 18 I C 2.301 178.393 176.117 -0.042 0.000 1.084 18 I CA 1.069 62.337 61.300 -0.052 0.000 1.365 18 I CB -0.101 37.857 38.000 -0.070 0.000 1.064 18 I HN 0.088 nan 8.210 nan 0.000 0.410 19 R N 0.481 120.960 120.500 -0.035 0.000 2.200 19 R HA -0.181 4.158 4.340 -0.000 0.000 0.234 19 R C 1.526 177.814 176.300 -0.021 0.000 1.127 19 R CA 1.238 57.323 56.100 -0.025 0.000 0.989 19 R CB -0.385 29.903 30.300 -0.021 0.000 0.869 19 R HN 0.407 nan 8.270 nan 0.000 0.459 20 D N 0.459 120.846 120.400 -0.023 0.000 2.107 20 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 20 D C 1.884 178.173 176.300 -0.019 0.000 0.978 20 D CA 1.476 55.464 54.000 -0.020 0.000 0.852 20 D CB -0.420 40.369 40.800 -0.019 0.000 1.008 20 D HN 0.128 nan 8.370 nan 0.000 0.458 21 A N 0.924 123.730 122.820 -0.023 0.000 1.986 21 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 21 A C 2.116 179.689 177.584 -0.017 0.000 1.171 21 A CA 1.533 53.558 52.037 -0.021 0.000 0.640 21 A CB -0.463 18.521 19.000 -0.026 0.000 0.811 21 A HN 0.142 nan 8.150 nan 0.000 0.451 22 R N -0.461 120.028 120.500 -0.018 0.000 2.062 22 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 22 R C 1.908 178.203 176.300 -0.008 0.000 1.128 22 R CA 1.234 57.327 56.100 -0.011 0.000 0.960 22 R CB -0.224 30.070 30.300 -0.010 0.000 0.855 22 R HN 0.380 nan 8.270 nan 0.000 0.432 23 K N 0.441 120.835 120.400 -0.011 0.000 2.362 23 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 23 K C 1.742 178.334 176.600 -0.012 0.000 1.046 23 K CA 1.072 57.352 56.287 -0.012 0.000 0.952 23 K CB 0.130 32.622 32.500 -0.013 0.000 0.753 23 K HN 0.154 nan 8.250 nan 0.000 0.466 24 A N 0.153 122.966 122.820 -0.012 0.000 2.132 24 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 24 A C 2.056 179.634 177.584 -0.010 0.000 1.154 24 A CA 0.365 52.395 52.037 -0.011 0.000 0.753 24 A CB -0.262 18.731 19.000 -0.011 0.000 0.826 24 A HN 0.293 nan 8.150 nan 0.000 0.469 25 C N -0.636 118.658 119.300 -0.009 0.000 2.618 25 C HA 0.430 4.890 4.460 -0.000 0.000 0.264 25 C C 1.858 176.842 174.990 -0.010 0.000 1.334 25 C CA 0.268 59.282 59.018 -0.007 0.000 1.731 25 C CB -1.007 26.731 27.740 -0.003 0.000 1.852 25 C HN 0.609 nan 8.230 nan 0.000 0.566 26 A N 1.279 124.091 122.820 -0.012 0.000 3.260 26 A HA 0.253 4.572 4.320 -0.000 0.000 0.268 26 A C 1.115 178.687 177.584 -0.019 0.000 1.491 26 A CA 0.011 52.038 52.037 -0.017 0.000 1.181 26 A CB -0.378 18.612 19.000 -0.017 0.000 1.137 26 A HN 0.620 nan 8.150 nan 0.000 0.642 27 D N 1.003 121.392 120.400 -0.018 0.000 2.144 27 D HA 0.143 4.782 4.640 -0.000 0.000 0.200 27 D C 0.848 177.136 176.300 -0.021 0.000 0.978 27 D CA 1.570 55.560 54.000 -0.017 0.000 0.833 27 D CB -0.079 40.712 40.800 -0.015 0.000 0.961 27 D HN 0.507 nan 8.370 nan 0.000 0.470 28 A N -0.853 121.952 122.820 -0.025 0.000 2.552 28 A HA 0.709 5.029 4.320 -0.000 0.000 0.288 28 A C -0.653 176.909 177.584 -0.038 0.000 1.193 28 A CA -0.255 51.765 52.037 -0.029 0.000 0.713 28 A CB 1.368 20.353 19.000 -0.025 0.000 1.305 28 A HN 0.222 nan 8.150 nan 0.000 0.424 29 T N -1.805 112.723 114.554 -0.043 0.000 2.893 29 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 29 T C 0.719 175.383 174.700 -0.060 0.000 1.028 29 T CA -0.192 61.873 62.100 -0.059 0.000 0.995 29 T CB 1.187 70.015 68.868 -0.068 0.000 1.051 29 T HN 1.360 nan 8.240 nan 0.000 0.470 30 L N 2.574 123.752 121.223 -0.075 0.000 2.081 30 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 30 L C 2.581 179.416 176.870 -0.057 0.000 1.080 30 L CA 2.758 57.556 54.840 -0.069 0.000 0.754 30 L CB -0.876 41.129 42.059 -0.089 0.000 0.893 30 L HN 0.958 nan 8.230 nan 0.000 0.433 31 S N -1.826 113.832 115.700 -0.071 0.000 2.481 31 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 31 S C 1.789 176.368 174.600 -0.036 0.000 0.996 31 S CA 0.969 59.135 58.200 -0.057 0.000 0.942 31 S CB -0.392 62.761 63.200 -0.079 0.000 0.768 31 S HN 0.729 nan 8.310 nan 0.000 0.520 32 Q N 0.322 120.100 119.800 -0.036 0.000 2.163 32 Q HA 0.248 4.588 4.340 -0.000 0.000 0.198 32 Q C 2.073 178.061 176.000 -0.019 0.000 0.954 32 Q CA 1.159 56.947 55.803 -0.026 0.000 0.851 32 Q CB -0.168 28.553 28.738 -0.028 0.000 0.928 32 Q HN 0.599 nan 8.270 nan 0.000 0.459 33 I N 0.693 121.250 120.570 -0.022 0.000 2.617 33 I HA -0.148 4.022 4.170 -0.000 0.000 0.256 33 I C 2.312 178.424 176.117 -0.009 0.000 1.167 33 I CA 1.420 62.710 61.300 -0.017 0.000 1.469 33 I CB -0.358 37.629 38.000 -0.023 0.000 1.098 33 I HN 0.290 nan 8.210 nan 0.000 0.436 34 T N -2.683 111.866 114.554 -0.007 0.000 3.081 34 T HA -0.006 4.344 4.350 -0.000 0.000 0.255 34 T C 1.619 176.324 174.700 0.009 0.000 1.113 34 T CA 0.287 62.390 62.100 0.006 0.000 1.082 34 T CB -0.350 68.526 68.868 0.014 0.000 0.939 34 T HN 0.090 nan 8.240 nan 0.000 0.506 35 N N 2.470 121.171 118.700 0.002 0.000 2.314 35 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 35 N C 1.605 177.120 175.510 0.008 0.000 1.007 35 N CA 1.005 54.058 53.050 0.004 0.000 0.883 35 N CB -0.612 37.874 38.487 -0.002 0.000 0.969 35 N HN 0.435 nan 8.380 nan 0.000 0.441 36 N N 0.247 118.952 118.700 0.008 0.000 2.395 36 N HA 0.020 4.760 4.740 -0.000 0.000 0.175 36 N C 0.499 176.017 175.510 0.012 0.000 1.029 36 N CA 0.008 53.062 53.050 0.008 0.000 0.897 36 N CB 0.119 38.610 38.487 0.006 0.000 0.991 36 N HN 0.440 nan 8.380 nan 0.000 0.441 37 I N -0.686 119.894 120.570 0.016 0.000 2.823 37 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 37 I C -0.477 175.654 176.117 0.023 0.000 1.091 37 I CA -0.509 60.803 61.300 0.020 0.000 1.365 37 I CB 0.431 38.447 38.000 0.027 0.000 1.427 37 I HN -0.210 nan 8.210 nan 0.000 0.583 38 D N 5.064 125.477 120.400 0.022 0.000 2.414 38 D HA 0.281 4.921 4.640 -0.000 0.000 0.242 38 D C -2.093 174.223 176.300 0.026 0.000 1.129 38 D CA -0.595 53.417 54.000 0.020 0.000 0.885 38 D CB 0.517 41.328 40.800 0.017 0.000 1.198 38 D HN 0.464 nan 8.370 nan 0.000 0.437 39 P HA 0.041 nan 4.420 nan 0.000 0.274 39 P C 0.784 178.101 177.300 0.028 0.000 1.246 39 P CA -0.528 62.590 63.100 0.031 0.000 0.795 39 P CB 0.811 32.525 31.700 0.024 0.000 1.006 40 V N -0.096 119.838 119.914 0.033 0.000 3.129 40 V HA 0.206 4.326 4.120 -0.000 0.000 0.259 40 V C 0.885 176.987 176.094 0.014 0.000 1.116 40 V CA 1.960 64.278 62.300 0.029 0.000 1.127 40 V CB -1.080 30.768 31.823 0.042 0.000 0.742 40 V HN 1.037 nan 8.190 nan 0.000 0.474 41 G N 0.282 109.086 108.800 0.006 0.000 2.631 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.504 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.504 41 G C -0.830 174.061 174.900 -0.016 0.000 1.306 41 G CA -0.693 44.405 45.100 -0.004 0.000 0.897 41 G HN 0.275 nan 8.290 nan 0.000 0.520 42 R N -0.093 120.394 120.500 -0.022 0.000 2.254 42 R HA 0.548 4.888 4.340 -0.000 0.000 0.318 42 R C 0.392 176.671 176.300 -0.035 0.000 1.031 42 R CA -1.256 54.822 56.100 -0.036 0.000 0.905 42 R CB 0.486 30.763 30.300 -0.038 0.000 1.050 42 R HN 0.459 nan 8.270 nan 0.000 0.456 43 I N 5.290 125.829 120.570 -0.051 0.000 2.310 43 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 43 I C 0.313 176.391 176.117 -0.064 0.000 1.073 43 I CA -0.240 61.029 61.300 -0.052 0.000 1.216 43 I CB 0.795 38.759 38.000 -0.059 0.000 1.415 43 I HN 0.485 nan 8.210 nan 0.000 0.480 44 Q N 5.825 125.603 119.800 -0.037 0.000 2.788 44 Q HA 0.513 4.853 4.340 -0.000 0.000 0.261 44 Q C -0.648 175.362 176.000 0.017 0.000 1.029 44 Q CA -0.466 55.324 55.803 -0.022 0.000 0.848 44 Q CB 1.505 30.232 28.738 -0.019 0.000 1.185 44 Q HN 0.496 nan 8.270 nan 0.000 0.482 45 M N 1.897 121.513 119.600 0.027 0.000 2.228 45 M HA 0.355 4.835 4.480 -0.000 0.000 0.326 45 M C -0.066 176.381 176.300 0.245 0.000 1.122 45 M CA 0.334 55.696 55.300 0.104 0.000 1.161 45 M CB 0.899 33.546 32.600 0.079 0.000 1.437 45 M HN 0.424 nan 8.290 nan 0.000 0.465 46 R N 0.208 120.870 120.500 0.269 0.000 2.686 46 R HA 0.303 4.643 4.340 -0.000 0.000 0.283 46 R C -0.700 175.674 176.300 0.123 0.000 0.978 46 R CA -0.805 55.435 56.100 0.234 0.000 0.897 46 R CB 1.863 32.205 30.300 0.070 0.000 1.192 46 R HN 0.593 nan 8.270 nan 0.000 0.457 47 T N 1.536 115.922 114.554 -0.281 0.000 2.905 47 T HA -0.006 4.344 4.350 -0.000 0.000 0.299 47 T C 0.854 175.347 174.700 -0.344 0.000 1.024 47 T CA 0.496 62.144 62.100 -0.754 0.000 1.151 47 T CB 0.318 68.538 68.868 -1.079 0.000 0.987 47 T HN 0.463 nan 8.240 nan 0.000 0.535 48 R N 3.405 123.741 120.500 -0.273 0.000 2.507 48 R HA 0.247 4.587 4.340 -0.000 0.000 0.230 48 R C 0.148 176.382 176.300 -0.110 0.000 0.897 48 R CA -0.042 55.980 56.100 -0.131 0.000 1.006 48 R CB 0.615 30.886 30.300 -0.049 0.000 1.341 48 R HN 0.482 nan 8.270 nan 0.000 0.604 49 R N 0.528 120.943 120.500 -0.143 0.000 2.548 49 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 49 R C -1.039 175.159 176.300 -0.170 0.000 1.061 49 R CA -0.347 55.689 56.100 -0.107 0.000 0.915 49 R CB 2.265 32.540 30.300 -0.043 0.000 1.210 49 R HN -0.207 nan 8.270 nan 0.000 0.442 50 T N 3.640 118.107 114.554 -0.144 0.000 2.779 50 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 50 T C 0.057 174.693 174.700 -0.108 0.000 0.987 50 T CA -0.524 61.496 62.100 -0.133 0.000 0.966 50 T CB 0.924 69.719 68.868 -0.122 0.000 0.933 50 T HN 0.208 nan 8.240 nan 0.000 0.442 51 L N 3.975 125.071 121.223 -0.211 0.000 2.262 51 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 51 L C 0.466 177.235 176.870 -0.168 0.000 1.035 51 L CA -0.821 53.757 54.840 -0.437 0.000 0.820 51 L CB 0.753 41.997 42.059 -1.359 0.000 1.204 51 L HN 0.284 nan 8.230 nan 0.000 0.424 52 R N 2.242 122.864 120.500 0.203 0.000 2.338 52 R HA 0.650 4.990 4.340 -0.000 0.000 0.317 52 R C 0.161 176.742 176.300 0.468 0.000 0.968 52 R CA 0.301 56.606 56.100 0.340 0.000 0.849 52 R CB 1.723 32.212 30.300 0.315 0.000 1.128 52 R HN 0.830 nan 8.270 nan 0.000 0.448 53 G N 3.273 112.299 108.800 0.378 0.000 4.062 53 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.171 53 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.171 53 G C -0.165 174.702 174.900 -0.055 0.000 0.858 53 G CA -0.412 44.778 45.100 0.150 0.000 0.924 53 G HN 0.593 nan 8.290 nan 0.000 0.359 54 H N 0.674 119.768 119.070 0.039 0.000 2.771 54 H HA 0.290 4.846 4.556 -0.000 0.000 0.364 54 H C 0.984 176.220 175.328 -0.153 0.000 1.133 54 H CA 0.737 56.743 56.048 -0.070 0.000 1.423 54 H CB 1.506 31.236 29.762 -0.053 0.000 1.425 54 H HN 0.107 nan 8.280 nan 0.000 0.606 55 L N 0.797 121.984 121.223 -0.060 0.000 2.640 55 L HA 0.352 4.692 4.340 -0.000 0.000 0.230 55 L C 0.905 177.692 176.870 -0.139 0.000 1.123 55 L CA 0.069 54.842 54.840 -0.112 0.000 0.900 55 L CB 0.223 42.219 42.059 -0.105 0.000 1.146 55 L HN 0.504 nan 8.230 nan 0.000 0.484 56 A N -0.562 122.169 122.820 -0.148 0.000 3.201 56 A HA 0.499 4.819 4.320 -0.000 0.000 0.303 56 A C -1.031 176.379 177.584 -0.290 0.000 1.173 56 A CA -0.769 51.136 52.037 -0.220 0.000 0.621 56 A CB 0.590 19.456 19.000 -0.223 0.000 1.468 56 A HN 0.022 nan 8.150 nan 0.000 0.632 57 K N 0.535 120.679 120.400 -0.426 0.000 2.485 57 K HA 0.303 4.623 4.320 -0.000 0.000 0.277 57 K C -0.776 175.471 176.600 -0.588 0.000 0.990 57 K CA 0.715 56.669 56.287 -0.555 0.000 0.994 57 K CB 0.124 32.037 32.500 -0.978 0.000 0.906 57 K HN 0.419 nan 8.250 nan 0.000 0.488 58 I N 3.025 123.351 120.570 -0.407 0.000 2.353 58 I HA 0.070 4.239 4.170 -0.000 0.000 0.293 58 I C 0.372 176.353 176.117 -0.227 0.000 0.992 58 I CA -0.379 60.700 61.300 -0.370 0.000 1.268 58 I CB 0.729 38.563 38.000 -0.277 0.000 1.387 58 I HN 0.687 nan 8.210 nan 0.000 0.478 59 Y N 4.225 124.531 120.300 0.010 0.000 2.507 59 Y HA 0.453 5.003 4.550 -0.000 0.000 0.263 59 Y C 1.034 176.975 175.900 0.067 0.000 1.093 59 Y CA -0.244 57.908 58.100 0.087 0.000 1.285 59 Y CB 0.781 39.284 38.460 0.071 0.000 1.115 59 Y HN 0.680 nan 8.280 nan 0.000 0.533 60 A N 0.483 123.419 122.820 0.193 0.000 2.609 60 A HA 0.813 5.132 4.320 -0.000 0.000 0.291 60 A C -1.276 176.378 177.584 0.116 0.000 1.096 60 A CA -0.641 51.484 52.037 0.148 0.000 0.684 60 A CB 1.575 20.660 19.000 0.140 0.000 1.282 60 A HN 0.152 nan 8.150 nan 0.000 0.412 61 M N -0.058 119.624 119.600 0.137 0.000 2.682 61 M HA 0.737 5.216 4.480 -0.000 0.000 0.272 61 M C -1.094 175.344 176.300 0.230 0.000 1.232 61 M CA -0.176 55.206 55.300 0.136 0.000 0.849 61 M CB 1.677 34.317 32.600 0.066 0.000 1.695 61 M HN 0.969 nan 8.290 nan 0.000 0.481 62 H N 0.143 119.254 119.070 0.068 0.000 3.188 62 H HA 0.296 4.852 4.556 -0.000 0.000 0.325 62 H C -2.066 173.335 175.328 0.122 0.000 1.033 62 H CA -0.524 55.612 56.048 0.146 0.000 1.443 62 H CB 0.926 30.815 29.762 0.212 0.000 1.968 62 H HN 0.895 nan 8.280 nan 0.000 0.449 63 W N 3.285 124.492 121.300 -0.155 0.000 2.223 63 W HA 0.257 4.917 4.660 -0.000 0.000 0.334 63 W C 1.210 177.459 176.519 -0.451 0.000 1.334 63 W CA 0.785 58.005 57.345 -0.208 0.000 1.246 63 W CB 0.478 29.859 29.460 -0.132 0.000 1.184 63 W HN 0.649 nan 8.180 nan 0.000 0.563 64 G N 1.065 109.674 108.800 -0.319 0.000 2.442 64 G HA2 0.233 4.193 3.960 -0.000 0.000 0.249 64 G HA3 0.233 4.193 3.960 -0.000 0.000 0.249 64 G C 0.956 175.732 174.900 -0.206 0.000 1.263 64 G CA -0.124 44.634 45.100 -0.570 0.000 0.846 64 G HN 0.645 nan 8.290 nan 0.000 0.555 65 T N -0.897 113.562 114.554 -0.159 0.000 3.070 65 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 65 T C 1.238 175.906 174.700 -0.054 0.000 1.175 65 T CA 1.558 63.617 62.100 -0.067 0.000 1.073 65 T CB -0.262 68.580 68.868 -0.043 0.000 0.840 65 T HN 0.620 nan 8.240 nan 0.000 0.576 66 D N 0.056 120.413 120.400 -0.072 0.000 2.328 66 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 66 D C 0.585 176.886 176.300 0.001 0.000 1.072 66 D CA 0.077 54.052 54.000 -0.042 0.000 0.850 66 D CB -0.628 40.128 40.800 -0.073 0.000 0.922 66 D HN 0.298 nan 8.370 nan 0.000 0.516 67 S N -0.836 114.886 115.700 0.037 0.000 3.486 67 S HA -0.310 4.159 4.470 -0.000 0.000 0.371 67 S C 0.930 175.648 174.600 0.197 0.000 1.001 67 S CA 1.141 59.371 58.200 0.051 0.000 1.164 67 S CB -1.550 61.587 63.200 -0.105 0.000 0.911 67 S HN 0.663 nan 8.310 nan 0.000 0.472 68 R N -0.769 119.830 120.500 0.166 0.000 3.059 68 R HA 0.379 4.719 4.340 -0.000 0.000 0.161 68 R C 0.125 176.413 176.300 -0.019 0.000 0.758 68 R CA -0.219 55.777 56.100 -0.173 0.000 1.064 68 R CB 0.291 30.202 30.300 -0.648 0.000 1.538 68 R HN 0.403 nan 8.270 nan 0.000 0.574 69 L N 3.463 124.661 121.223 -0.042 0.000 2.395 69 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 69 L C -0.679 176.146 176.870 -0.075 0.000 1.133 69 L CA -0.641 54.181 54.840 -0.030 0.000 0.812 69 L CB 1.505 43.520 42.059 -0.073 0.000 1.125 69 L HN 0.289 nan 8.230 nan 0.000 0.452 70 L N 1.255 122.491 121.223 0.020 0.000 2.565 70 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 70 L C -1.151 175.858 176.870 0.231 0.000 0.932 70 L CA -0.750 54.038 54.840 -0.088 0.000 0.878 70 L CB 1.694 43.294 42.059 -0.766 0.000 1.333 70 L HN 0.139 nan 8.230 nan 0.000 0.409 71 V N 2.271 122.353 119.914 0.280 0.000 2.567 71 V HA 0.791 4.911 4.120 -0.000 0.000 0.289 71 V C 0.582 176.795 176.094 0.199 0.000 1.049 71 V CA 0.369 62.772 62.300 0.171 0.000 0.969 71 V CB 1.414 33.264 31.823 0.045 0.000 0.995 71 V HN 1.019 nan 8.190 nan 0.000 0.471 72 S N 3.138 118.990 115.700 0.254 0.000 2.599 72 S HA 0.952 5.422 4.470 -0.000 0.000 0.287 72 S C -0.624 174.065 174.600 0.147 0.000 1.105 72 S CA -0.268 58.053 58.200 0.203 0.000 0.899 72 S CB 2.254 65.609 63.200 0.258 0.000 1.100 72 S HN 1.347 nan 8.310 nan 0.000 0.482 73 A N 0.749 123.603 122.820 0.056 0.000 2.423 73 A HA 0.942 5.262 4.320 -0.000 0.000 0.304 73 A C -0.287 177.284 177.584 -0.022 0.000 1.104 73 A CA -0.702 51.383 52.037 0.081 0.000 0.757 73 A CB 1.692 20.758 19.000 0.109 0.000 1.313 73 A HN 1.566 nan 8.150 nan 0.000 0.423 74 S N -0.549 115.177 115.700 0.044 0.000 2.570 74 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 74 S C 0.512 175.104 174.600 -0.013 0.000 1.149 74 S CA -0.177 57.974 58.200 -0.081 0.000 0.837 74 S CB 1.588 64.758 63.200 -0.051 0.000 1.124 74 S HN 0.794 nan 8.310 nan 0.000 0.465 75 Q N 0.580 120.266 119.800 -0.190 0.000 2.366 75 Q HA -0.218 4.122 4.340 -0.000 0.000 0.214 75 Q C 0.414 176.345 176.000 -0.115 0.000 0.994 75 Q CA 2.302 58.041 55.803 -0.107 0.000 0.909 75 Q CB -0.290 28.281 28.738 -0.279 0.000 0.918 75 Q HN 0.759 nan 8.270 nan 0.000 0.436 76 D N -1.819 118.531 120.400 -0.082 0.000 2.413 76 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 76 D C 0.855 177.108 176.300 -0.079 0.000 1.171 76 D CA 0.583 54.530 54.000 -0.088 0.000 0.839 76 D CB -0.558 40.202 40.800 -0.066 0.000 0.950 76 D HN 0.282 nan 8.370 nan 0.000 0.499 77 G N 0.185 108.944 108.800 -0.069 0.000 2.309 77 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.286 77 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.286 77 G C 0.236 175.111 174.900 -0.043 0.000 1.002 77 G CA 0.746 45.811 45.100 -0.057 0.000 0.786 77 G HN 0.525 nan 8.290 nan 0.000 0.511 78 K N -1.210 119.174 120.400 -0.027 0.000 2.267 78 K HA 0.720 5.040 4.320 -0.000 0.000 0.246 78 K C -0.900 175.688 176.600 -0.020 0.000 0.954 78 K CA -1.113 55.128 56.287 -0.077 0.000 0.824 78 K CB 1.609 34.006 32.500 -0.171 0.000 1.167 78 K HN 0.037 nan 8.250 nan 0.000 0.431 79 L N 3.713 124.873 121.223 -0.105 0.000 2.319 79 L HA 0.454 4.793 4.340 -0.000 0.000 0.281 79 L C -1.123 175.647 176.870 -0.167 0.000 1.005 79 L CA -0.323 54.474 54.840 -0.072 0.000 0.828 79 L CB 1.177 43.124 42.059 -0.188 0.000 1.227 79 L HN 0.501 nan 8.230 nan 0.000 0.415 80 I N 5.231 125.733 120.570 -0.113 0.000 2.440 80 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 80 I C -0.199 175.744 176.117 -0.289 0.000 0.995 80 I CA -0.104 60.945 61.300 -0.418 0.000 1.306 80 I CB 1.220 38.639 38.000 -0.969 0.000 1.407 80 I HN 0.393 nan 8.210 nan 0.000 0.501 81 I N 4.609 124.987 120.570 -0.320 0.000 2.377 81 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 81 I C -0.956 175.064 176.117 -0.161 0.000 0.987 81 I CA -0.500 60.739 61.300 -0.103 0.000 1.185 81 I CB 1.124 39.132 38.000 0.012 0.000 1.341 81 I HN 0.510 nan 8.210 nan 0.000 0.455 82 W N 3.593 124.903 121.300 0.016 0.000 2.703 82 W HA 0.447 5.107 4.660 -0.000 0.000 0.359 82 W C -0.418 176.089 176.519 -0.019 0.000 1.168 82 W CA -0.584 56.756 57.345 -0.009 0.000 1.177 82 W CB 0.473 29.918 29.460 -0.025 0.000 1.434 82 W HN 0.306 nan 8.180 nan 0.000 0.618 83 D N -0.658 119.903 120.400 0.268 0.000 2.408 83 D HA 0.181 4.821 4.640 -0.000 0.000 0.261 83 D C 0.885 177.262 176.300 0.129 0.000 1.190 83 D CA -0.356 53.711 54.000 0.111 0.000 0.910 83 D CB 0.987 41.817 40.800 0.050 0.000 1.097 83 D HN 0.300 nan 8.370 nan 0.000 0.522 84 S N 2.615 118.391 115.700 0.126 0.000 2.383 84 S HA -0.244 4.225 4.470 -0.000 0.000 0.229 84 S C 1.669 176.499 174.600 0.384 0.000 1.030 84 S CA 0.690 59.031 58.200 0.235 0.000 1.002 84 S CB -0.566 62.854 63.200 0.367 0.000 0.829 84 S HN 0.469 nan 8.310 nan 0.000 0.467 85 Y N 3.169 123.538 120.300 0.115 0.000 2.224 85 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 85 Y C 3.194 179.131 175.900 0.061 0.000 1.146 85 Y CA 0.958 59.106 58.100 0.080 0.000 1.182 85 Y CB -1.563 36.939 38.460 0.070 0.000 0.983 85 Y HN 0.644 nan 8.280 nan 0.000 0.524 86 T N -6.522 108.185 114.554 0.255 0.000 3.015 86 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 86 T C 1.126 175.904 174.700 0.130 0.000 1.057 86 T CA 0.986 63.179 62.100 0.155 0.000 1.066 86 T CB -0.024 68.917 68.868 0.121 0.000 0.959 86 T HN 0.180 nan 8.240 nan 0.000 0.488 87 T N 1.106 115.751 114.554 0.152 0.000 5.983 87 T HA -0.138 4.212 4.350 -0.000 0.000 0.274 87 T C -0.057 174.771 174.700 0.214 0.000 2.195 87 T CA 0.700 62.898 62.100 0.164 0.000 3.709 87 T CB -1.706 67.230 68.868 0.113 0.000 0.873 87 T HN 0.543 nan 8.240 nan 0.000 1.045 88 N N 2.235 121.029 118.700 0.157 0.000 2.508 88 N HA 0.289 5.029 4.740 -0.000 0.000 0.264 88 N C 0.152 175.732 175.510 0.117 0.000 1.216 88 N CA 0.269 53.385 53.050 0.110 0.000 0.943 88 N CB 0.537 39.056 38.487 0.053 0.000 1.113 88 N HN 0.450 nan 8.380 nan 0.000 0.447 89 K N 0.708 121.110 120.400 0.003 0.000 2.298 89 K HA 0.156 4.475 4.320 -0.000 0.000 0.280 89 K C 0.942 177.453 176.600 -0.149 0.000 1.032 89 K CA -0.423 55.775 56.287 -0.148 0.000 0.958 89 K CB 0.888 33.216 32.500 -0.286 0.000 0.978 89 K HN 0.265 nan 8.250 nan 0.000 0.472 90 V N 1.043 120.864 119.914 -0.155 0.000 2.672 90 V HA 0.042 4.162 4.120 -0.000 0.000 0.242 90 V C 0.106 175.891 176.094 -0.515 0.000 1.059 90 V CA 0.469 62.637 62.300 -0.220 0.000 1.081 90 V CB -0.520 31.301 31.823 -0.004 0.000 0.752 90 V HN 0.687 nan 8.190 nan 0.000 0.472 91 H N -0.534 118.426 119.070 -0.183 0.000 2.947 91 H HA 0.776 5.332 4.556 -0.000 0.000 0.354 91 H C -0.454 174.703 175.328 -0.284 0.000 1.085 91 H CA 0.198 56.127 56.048 -0.198 0.000 1.253 91 H CB 1.564 31.221 29.762 -0.174 0.000 1.757 91 H HN 0.401 nan 8.280 nan 0.000 0.523 92 A N 3.736 126.447 122.820 -0.183 0.000 2.292 92 A HA 0.620 4.940 4.320 -0.000 0.000 0.319 92 A C -0.481 176.995 177.584 -0.179 0.000 1.206 92 A CA -0.583 51.306 52.037 -0.246 0.000 0.835 92 A CB 0.208 19.046 19.000 -0.270 0.000 1.164 92 A HN 0.704 nan 8.150 nan 0.000 0.505 93 I N 3.980 124.420 120.570 -0.216 0.000 2.464 93 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 93 I C -2.549 173.454 176.117 -0.190 0.000 1.040 93 I CA -1.963 59.201 61.300 -0.228 0.000 1.153 93 I CB 1.808 39.566 38.000 -0.404 0.000 1.274 93 I HN 0.364 nan 8.210 nan 0.000 0.469 94 P HA 0.161 nan 4.420 nan 0.000 0.267 94 P C -0.495 176.787 177.300 -0.030 0.000 1.205 94 P CA 0.184 63.238 63.100 -0.077 0.000 0.765 94 P CB 0.661 32.329 31.700 -0.054 0.000 0.828 95 L N 3.480 124.694 121.223 -0.016 0.000 2.352 95 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 95 L C 1.948 178.849 176.870 0.051 0.000 1.034 95 L CA -0.671 54.199 54.840 0.051 0.000 0.806 95 L CB 1.304 43.385 42.059 0.036 0.000 1.244 95 L HN 0.405 nan 8.230 nan 0.000 0.447 96 R N 0.056 120.608 120.500 0.087 0.000 2.090 96 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 96 R C 0.528 176.856 176.300 0.046 0.000 1.110 96 R CA 0.679 56.812 56.100 0.056 0.000 0.973 96 R CB 0.215 30.549 30.300 0.056 0.000 0.869 96 R HN 0.494 nan 8.270 nan 0.000 0.440 97 S N -0.821 114.918 115.700 0.065 0.000 2.451 97 S HA 0.200 4.670 4.470 -0.000 0.000 0.301 97 S C 0.612 175.230 174.600 0.029 0.000 1.116 97 S CA -0.746 57.502 58.200 0.079 0.000 1.093 97 S CB 1.858 65.141 63.200 0.139 0.000 1.017 97 S HN 0.174 nan 8.310 nan 0.000 0.482 98 S N 3.248 118.901 115.700 -0.078 0.000 2.368 98 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 98 S C 0.425 174.928 174.600 -0.161 0.000 1.029 98 S CA 0.872 58.933 58.200 -0.231 0.000 0.988 98 S CB -0.282 62.621 63.200 -0.495 0.000 0.838 98 S HN 0.878 nan 8.310 nan 0.000 0.462 99 W N 3.019 124.325 121.300 0.010 0.000 1.670 99 W HA 0.397 5.057 4.660 -0.000 0.000 0.472 99 W C 0.368 176.881 176.519 -0.010 0.000 0.610 99 W CA -0.546 56.797 57.345 -0.005 0.000 2.501 99 W CB -0.683 28.761 29.460 -0.027 0.000 0.976 99 W HN -0.010 nan 8.180 nan 0.000 0.424 100 V N 2.193 122.224 119.914 0.195 0.000 3.003 100 V HA 0.224 4.344 4.120 -0.000 0.000 0.305 100 V C 0.572 176.730 176.094 0.107 0.000 1.078 100 V CA 0.170 62.555 62.300 0.141 0.000 1.083 100 V CB 1.771 33.666 31.823 0.121 0.000 1.039 100 V HN 0.493 nan 8.190 nan 0.000 0.481 101 M N 2.435 122.060 119.600 0.042 0.000 2.086 101 M HA 0.236 4.716 4.480 -0.000 0.000 0.301 101 M C 0.431 176.754 176.300 0.038 0.000 1.034 101 M CA 0.173 55.439 55.300 -0.057 0.000 1.122 101 M CB 1.225 33.727 32.600 -0.164 0.000 1.969 101 M HN 0.724 nan 8.290 nan 0.000 0.670 102 T N -0.218 114.369 114.554 0.055 0.000 2.864 102 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 102 T C -1.529 173.214 174.700 0.071 0.000 1.082 102 T CA -0.570 61.568 62.100 0.063 0.000 1.009 102 T CB 1.712 70.600 68.868 0.033 0.000 1.234 102 T HN 0.498 nan 8.240 nan 0.000 0.526 103 C N 0.445 119.790 119.300 0.074 0.000 3.320 103 C HA 1.036 5.496 4.460 -0.000 0.000 0.335 103 C C -1.095 173.957 174.990 0.102 0.000 1.430 103 C CA -0.444 58.626 59.018 0.086 0.000 1.271 103 C CB 0.651 28.446 27.740 0.091 0.000 1.609 103 C HN 1.373 nan 8.230 nan 0.000 0.457 104 A N -0.059 122.863 122.820 0.170 0.000 2.599 104 A HA 0.748 5.068 4.320 -0.000 0.000 0.294 104 A C -2.320 175.536 177.584 0.452 0.000 1.055 104 A CA -0.277 51.916 52.037 0.260 0.000 0.683 104 A CB 0.865 19.985 19.000 0.200 0.000 1.278 104 A HN 1.517 nan 8.150 nan 0.000 0.412 105 Y N 0.886 121.531 120.300 0.575 0.000 2.350 105 Y HA 0.633 5.183 4.550 -0.000 0.000 0.338 105 Y C 0.541 176.447 175.900 0.010 0.000 0.961 105 Y CA -0.212 58.033 58.100 0.242 0.000 1.100 105 Y CB 1.916 40.477 38.460 0.169 0.000 1.179 105 Y HN 1.122 nan 8.280 nan 0.000 0.454 106 A N 6.865 129.538 122.820 -0.245 0.000 2.388 106 A HA 0.370 4.690 4.320 -0.000 0.000 0.257 106 A C -1.896 175.650 177.584 -0.063 0.000 1.095 106 A CA -1.254 50.394 52.037 -0.649 0.000 0.791 106 A CB 0.247 18.601 19.000 -1.077 0.000 1.029 106 A HN 0.701 nan 8.150 nan 0.000 0.489 107 P HA -0.153 nan 4.420 nan 0.000 0.221 107 P C 1.480 178.783 177.300 0.004 0.000 1.145 107 P CA 1.911 65.032 63.100 0.034 0.000 0.795 107 P CB 0.169 31.913 31.700 0.073 0.000 0.775 108 S N -2.644 113.061 115.700 0.009 0.000 2.461 108 S HA 0.182 4.652 4.470 -0.000 0.000 0.228 108 S C 1.862 176.465 174.600 0.006 0.000 1.005 108 S CA 0.897 59.110 58.200 0.021 0.000 0.942 108 S CB -0.900 62.334 63.200 0.055 0.000 0.776 108 S HN 0.286 nan 8.310 nan 0.000 0.514 109 G N 2.517 111.329 108.800 0.019 0.000 2.399 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 109 G C 0.938 175.883 174.900 0.074 0.000 1.096 109 G CA 0.192 45.329 45.100 0.061 0.000 0.650 109 G HN 0.426 nan 8.290 nan 0.000 0.512 110 N N 0.238 118.912 118.700 -0.043 0.000 2.137 110 N HA -0.056 4.684 4.740 -0.000 0.000 0.190 110 N C 0.513 175.737 175.510 -0.477 0.000 1.017 110 N CA 1.829 54.714 53.050 -0.275 0.000 0.859 110 N CB -0.201 38.079 38.487 -0.345 0.000 1.002 110 N HN 0.624 nan 8.380 nan 0.000 0.428 111 Y N -1.158 119.064 120.300 -0.130 0.000 2.605 111 Y HA 0.521 5.070 4.550 -0.000 0.000 0.343 111 Y C 0.286 176.053 175.900 -0.222 0.000 1.036 111 Y CA -1.323 56.699 58.100 -0.129 0.000 1.065 111 Y CB 1.799 40.236 38.460 -0.039 0.000 1.288 111 Y HN -0.246 nan 8.280 nan 0.000 0.481 112 V N -1.256 118.727 119.914 0.114 0.000 3.158 112 V HA 1.068 5.188 4.120 -0.000 0.000 0.311 112 V C -1.119 175.211 176.094 0.393 0.000 1.181 112 V CA -1.185 61.176 62.300 0.102 0.000 1.054 112 V CB 1.600 33.284 31.823 -0.231 0.000 1.085 112 V HN 1.103 nan 8.190 nan 0.000 0.446 113 A N 0.156 123.186 122.820 0.350 0.000 2.547 113 A HA 0.970 5.290 4.320 -0.000 0.000 0.297 113 A C -0.474 177.201 177.584 0.151 0.000 1.056 113 A CA 0.036 52.233 52.037 0.267 0.000 0.688 113 A CB 1.198 20.276 19.000 0.129 0.000 1.282 113 A HN 2.611 nan 8.150 nan 0.000 0.400 114 C N -0.410 118.966 119.300 0.127 0.000 3.336 114 C HA 1.088 5.548 4.460 -0.000 0.000 0.339 114 C C 0.325 175.345 174.990 0.050 0.000 1.468 114 C CA 0.061 59.126 59.018 0.078 0.000 1.287 114 C CB 1.243 29.036 27.740 0.087 0.000 1.682 114 C HN 2.436 nan 8.230 nan 0.000 0.451 115 G N -1.212 107.614 108.800 0.044 0.000 2.490 115 G HA2 0.898 4.858 3.960 -0.000 0.000 0.308 115 G HA3 0.898 4.858 3.960 -0.000 0.000 0.308 115 G C -0.469 174.464 174.900 0.055 0.000 1.286 115 G CA 0.162 45.287 45.100 0.040 0.000 0.825 115 G HN 2.312 nan 8.290 nan 0.000 0.479 116 G N -1.839 106.998 108.800 0.063 0.000 2.725 116 G HA2 0.364 4.324 3.960 -0.000 0.000 0.098 116 G HA3 0.364 4.324 3.960 -0.000 0.000 0.098 116 G C 0.193 175.138 174.900 0.075 0.000 1.188 116 G CA 0.045 45.182 45.100 0.061 0.000 1.237 116 G HN 0.937 nan 8.290 nan 0.000 0.596 117 L N 2.050 123.310 121.223 0.062 0.000 2.592 117 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 117 L C 1.817 178.699 176.870 0.020 0.000 1.127 117 L CA 0.811 55.653 54.840 0.004 0.000 0.884 117 L CB -0.124 41.811 42.059 -0.207 0.000 1.065 117 L HN 0.579 nan 8.230 nan 0.000 0.457 118 D N -0.706 119.737 120.400 0.071 0.000 2.378 118 D HA -0.209 4.431 4.640 -0.000 0.000 0.222 118 D C 0.414 176.743 176.300 0.047 0.000 0.980 118 D CA 0.285 54.323 54.000 0.063 0.000 0.907 118 D CB -0.502 40.343 40.800 0.076 0.000 0.899 118 D HN 0.195 nan 8.370 nan 0.000 0.527 119 N N -0.508 118.226 118.700 0.056 0.000 2.714 119 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 119 N C -0.601 174.947 175.510 0.063 0.000 1.117 119 N CA 0.668 53.758 53.050 0.066 0.000 0.719 119 N CB -1.703 36.823 38.487 0.064 0.000 1.081 119 N HN 0.486 nan 8.380 nan 0.000 0.557 120 I N -0.365 120.218 120.570 0.022 0.000 2.689 120 I HA 0.275 4.444 4.170 -0.000 0.000 0.299 120 I C 0.009 176.072 176.117 -0.090 0.000 1.059 120 I CA -0.842 60.431 61.300 -0.045 0.000 1.055 120 I CB 2.515 40.488 38.000 -0.045 0.000 1.243 120 I HN 0.096 nan 8.210 nan 0.000 0.425 121 C N 4.734 123.897 119.300 -0.228 0.000 2.225 121 C HA 0.521 4.981 4.460 -0.000 0.000 0.323 121 C C 0.210 175.040 174.990 -0.267 0.000 1.164 121 C CA -0.381 58.475 59.018 -0.271 0.000 1.565 121 C CB -0.930 26.529 27.740 -0.470 0.000 2.124 121 C HN 0.729 nan 8.230 nan 0.000 0.461 122 S N 6.474 122.094 115.700 -0.132 0.000 2.452 122 S HA 0.493 4.963 4.470 -0.000 0.000 0.284 122 S C -0.221 174.338 174.600 -0.069 0.000 1.171 122 S CA -0.476 57.641 58.200 -0.138 0.000 1.064 122 S CB 0.450 63.590 63.200 -0.101 0.000 0.967 122 S HN 0.639 nan 8.310 nan 0.000 0.484 123 I N 3.264 123.757 120.570 -0.129 0.000 2.428 123 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 123 I C -0.413 175.712 176.117 0.013 0.000 1.019 123 I CA -0.901 60.421 61.300 0.037 0.000 1.351 123 I CB -0.052 37.932 38.000 -0.027 0.000 1.412 123 I HN 0.522 nan 8.210 nan 0.000 0.513 124 Y N 4.160 124.556 120.300 0.160 0.000 2.409 124 Y HA 0.381 4.930 4.550 -0.000 0.000 0.343 124 Y C 0.469 176.455 175.900 0.143 0.000 0.973 124 Y CA -0.811 57.347 58.100 0.096 0.000 1.064 124 Y CB 1.332 39.789 38.460 -0.006 0.000 1.207 124 Y HN 0.452 nan 8.280 nan 0.000 0.452 125 N N 3.038 121.860 118.700 0.202 0.000 2.472 125 N HA 0.237 4.977 4.740 -0.000 0.000 0.277 125 N C -0.170 175.267 175.510 -0.121 0.000 1.081 125 N CA 0.188 53.224 53.050 -0.025 0.000 0.973 125 N CB 0.910 39.399 38.487 0.003 0.000 1.105 125 N HN 0.790 nan 8.380 nan 0.000 0.470 126 L N 2.220 123.281 121.223 -0.270 0.000 2.766 126 L HA 0.296 4.636 4.340 -0.000 0.000 0.242 126 L C 0.459 177.214 176.870 -0.192 0.000 1.136 126 L CA 0.243 54.910 54.840 -0.288 0.000 0.933 126 L CB 0.309 42.149 42.059 -0.365 0.000 1.241 126 L HN 0.299 nan 8.230 nan 0.000 0.522 127 K N 0.304 120.592 120.400 -0.186 0.000 3.237 127 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 127 K C -0.274 176.275 176.600 -0.085 0.000 1.133 127 K CA -0.145 56.078 56.287 -0.107 0.000 0.944 127 K CB 0.996 33.428 32.500 -0.113 0.000 0.952 127 K HN -0.142 nan 8.250 nan 0.000 0.515 128 T N 1.206 115.723 114.554 -0.063 0.000 2.871 128 T HA -0.058 4.292 4.350 -0.000 0.000 0.296 128 T C 1.361 176.050 174.700 -0.018 0.000 0.998 128 T CA 0.176 62.256 62.100 -0.034 0.000 1.162 128 T CB 0.674 69.535 68.868 -0.012 0.000 0.947 128 T HN 0.354 nan 8.240 nan 0.000 0.536 129 R N 3.326 123.819 120.500 -0.011 0.000 2.196 129 R HA -0.209 4.131 4.340 -0.000 0.000 0.259 129 R C 0.791 177.090 176.300 -0.002 0.000 1.154 129 R CA 1.928 58.025 56.100 -0.004 0.000 0.976 129 R CB -0.416 29.886 30.300 0.003 0.000 0.888 129 R HN 0.800 nan 8.270 nan 0.000 0.453 130 E N -0.185 120.014 120.200 -0.000 0.000 2.280 130 E HA 0.219 4.569 4.350 -0.000 0.000 0.279 130 E C 0.087 176.689 176.600 0.003 0.000 1.325 130 E CA 0.173 56.574 56.400 0.001 0.000 1.486 130 E CB 0.014 29.716 29.700 0.002 0.000 1.466 130 E HN 0.515 nan 8.360 nan 0.000 0.473 131 G N 2.944 111.746 108.800 0.003 0.000 2.332 131 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.275 131 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.275 131 G C -0.113 174.798 174.900 0.018 0.000 0.825 131 G CA 0.599 45.704 45.100 0.009 0.000 1.070 131 G HN 0.371 nan 8.290 nan 0.000 0.470 132 N N -1.800 116.910 118.700 0.018 0.000 2.571 132 N HA 0.502 5.242 4.740 -0.000 0.000 0.273 132 N C -0.734 174.791 175.510 0.026 0.000 1.340 132 N CA -0.616 52.451 53.050 0.027 0.000 0.789 132 N CB 2.158 40.656 38.487 0.018 0.000 1.514 132 N HN -0.047 nan 8.380 nan 0.000 0.499 133 V N 2.206 122.144 119.914 0.041 0.000 2.294 133 V HA 0.479 4.598 4.120 -0.000 0.000 0.272 133 V C -0.051 176.096 176.094 0.088 0.000 1.027 133 V CA -0.510 61.809 62.300 0.033 0.000 0.823 133 V CB 0.329 32.155 31.823 0.006 0.000 1.030 133 V HN 0.409 nan 8.190 nan 0.000 0.457 134 R N 2.897 123.452 120.500 0.092 0.000 2.686 134 R HA 0.580 4.920 4.340 -0.000 0.000 0.286 134 R C -0.920 175.394 176.300 0.023 0.000 0.969 134 R CA -0.967 55.179 56.100 0.077 0.000 0.898 134 R CB 2.348 32.663 30.300 0.024 0.000 1.183 134 R HN 0.386 nan 8.270 nan 0.000 0.456 135 V N 2.297 122.126 119.914 -0.142 0.000 2.681 135 V HA -0.121 3.999 4.120 -0.000 0.000 0.306 135 V C 1.283 177.260 176.094 -0.196 0.000 1.077 135 V CA 1.173 63.205 62.300 -0.446 0.000 1.224 135 V CB 0.837 32.390 31.823 -0.449 0.000 0.879 135 V HN 1.035 nan 8.190 nan 0.000 0.494 136 S N 3.001 118.605 115.700 -0.159 0.000 2.780 136 S HA 0.536 5.006 4.470 -0.000 0.000 0.248 136 S C 0.120 174.681 174.600 -0.065 0.000 1.036 136 S CA -0.576 57.597 58.200 -0.044 0.000 1.061 136 S CB 0.473 63.722 63.200 0.082 0.000 1.037 136 S HN 0.699 nan 8.310 nan 0.000 0.584 137 R N 0.721 121.140 120.500 -0.135 0.000 3.197 137 R HA 0.361 4.701 4.340 -0.000 0.000 0.261 137 R C -2.495 173.695 176.300 -0.183 0.000 1.015 137 R CA -0.024 55.996 56.100 -0.133 0.000 0.949 137 R CB 0.755 30.985 30.300 -0.117 0.000 1.256 137 R HN 0.279 nan 8.270 nan 0.000 0.514 138 E N 3.515 123.617 120.200 -0.163 0.000 2.244 138 E HA 0.396 4.746 4.350 -0.000 0.000 0.260 138 E C -0.780 175.700 176.600 -0.200 0.000 0.884 138 E CA -0.591 55.701 56.400 -0.180 0.000 0.777 138 E CB 1.773 31.396 29.700 -0.129 0.000 1.197 138 E HN 0.353 nan 8.360 nan 0.000 0.416 139 L N 2.892 123.913 121.223 -0.337 0.000 2.287 139 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 139 L C -0.056 176.565 176.870 -0.414 0.000 1.055 139 L CA -0.652 53.870 54.840 -0.531 0.000 0.863 139 L CB 0.752 42.092 42.059 -1.198 0.000 1.245 139 L HN 0.471 nan 8.230 nan 0.000 0.432 140 A N 1.831 124.597 122.820 -0.089 0.000 2.305 140 A HA 0.843 5.163 4.320 -0.000 0.000 0.322 140 A C 0.789 178.506 177.584 0.222 0.000 1.187 140 A CA 0.397 52.459 52.037 0.042 0.000 0.825 140 A CB 1.348 20.366 19.000 0.030 0.000 1.164 140 A HN 0.847 nan 8.150 nan 0.000 0.498 141 G N 0.374 109.309 108.800 0.224 0.000 3.953 141 G HA2 0.035 3.995 3.960 -0.000 0.000 0.175 141 G HA3 0.035 3.995 3.960 -0.000 0.000 0.175 141 G C 0.146 175.113 174.900 0.112 0.000 0.875 141 G CA -0.367 44.828 45.100 0.158 0.000 0.908 141 G HN 0.718 nan 8.290 nan 0.000 0.367 142 H N 1.592 120.786 119.070 0.208 0.000 2.871 142 H HA 0.364 4.920 4.556 -0.000 0.000 0.355 142 H C 1.245 176.594 175.328 0.036 0.000 1.092 142 H CA 1.379 57.491 56.048 0.107 0.000 1.420 142 H CB 1.545 31.374 29.762 0.111 0.000 1.400 142 H HN 0.271 nan 8.280 nan 0.000 0.604 143 T N 0.020 114.657 114.554 0.138 0.000 3.215 143 T HA 0.437 4.787 4.350 -0.000 0.000 0.271 143 T C 0.729 175.424 174.700 -0.008 0.000 1.012 143 T CA -0.053 62.077 62.100 0.049 0.000 0.899 143 T CB -0.019 68.864 68.868 0.026 0.000 1.089 143 T HN 0.634 nan 8.240 nan 0.000 0.552 144 G N 0.836 109.611 108.800 -0.042 0.000 2.827 144 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 144 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 144 G C -1.393 173.419 174.900 -0.146 0.000 1.362 144 G CA -1.241 43.763 45.100 -0.161 0.000 0.809 144 G HN 0.404 nan 8.290 nan 0.000 0.522 145 Y N -0.437 119.811 120.300 -0.087 0.000 2.377 145 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 145 Y C 0.363 176.188 175.900 -0.125 0.000 1.108 145 Y CA -1.557 56.487 58.100 -0.094 0.000 1.308 145 Y CB 0.522 38.920 38.460 -0.104 0.000 1.216 145 Y HN 0.303 nan 8.280 nan 0.000 0.518 146 L N 3.932 125.204 121.223 0.081 0.000 2.559 146 L HA -0.005 4.335 4.340 -0.000 0.000 0.274 146 L C 1.201 178.149 176.870 0.130 0.000 1.205 146 L CA 1.218 56.071 54.840 0.021 0.000 0.907 146 L CB 0.661 42.726 42.059 0.011 0.000 1.153 146 L HN 1.024 nan 8.230 nan 0.000 0.490 147 S N 2.271 118.022 115.700 0.084 0.000 2.539 147 S HA 0.192 4.662 4.470 -0.000 0.000 0.226 147 S C 0.385 175.007 174.600 0.038 0.000 1.054 147 S CA 0.044 58.315 58.200 0.119 0.000 0.910 147 S CB 0.252 63.562 63.200 0.185 0.000 0.818 147 S HN 0.630 nan 8.310 nan 0.000 0.490 148 C N 0.882 120.183 119.300 0.002 0.000 3.318 148 C HA 0.858 5.318 4.460 -0.000 0.000 0.322 148 C C -1.549 173.416 174.990 -0.042 0.000 1.398 148 C CA -0.252 58.760 59.018 -0.011 0.000 1.339 148 C CB 0.924 28.663 27.740 -0.001 0.000 1.668 148 C HN 1.054 nan 8.230 nan 0.000 0.462 149 C N 2.593 121.856 119.300 -0.061 0.000 3.303 149 C HA 0.909 5.369 4.460 -0.000 0.000 0.340 149 C C -1.564 173.361 174.990 -0.108 0.000 1.274 149 C CA -0.745 58.210 59.018 -0.105 0.000 1.234 149 C CB 1.488 29.139 27.740 -0.150 0.000 1.532 149 C HN 1.070 nan 8.230 nan 0.000 0.483 150 R N 0.604 121.032 120.500 -0.120 0.000 2.566 150 R HA 0.515 4.855 4.340 -0.000 0.000 0.271 150 R C -1.598 174.707 176.300 0.009 0.000 1.071 150 R CA -0.357 55.735 56.100 -0.014 0.000 0.915 150 R CB 1.466 31.771 30.300 0.009 0.000 1.228 150 R HN 0.779 nan 8.270 nan 0.000 0.449 151 F N 1.863 121.830 119.950 0.029 0.000 2.406 151 F HA 0.226 4.753 4.527 -0.000 0.000 0.327 151 F C 1.941 177.774 175.800 0.053 0.000 1.153 151 F CA -0.077 57.949 58.000 0.044 0.000 1.218 151 F CB 0.670 39.720 39.000 0.084 0.000 1.215 151 F HN 0.356 nan 8.300 nan 0.000 0.570 152 L N -0.569 120.801 121.223 0.245 0.000 2.577 152 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 152 L C -0.523 176.457 176.870 0.184 0.000 1.053 152 L CA 0.129 55.076 54.840 0.178 0.000 0.866 152 L CB -0.099 42.029 42.059 0.116 0.000 1.132 152 L HN 0.673 nan 8.230 nan 0.000 0.486 153 D N -3.232 117.296 120.400 0.214 0.000 3.103 153 D HA 0.093 4.733 4.640 -0.000 0.000 0.337 153 D C -0.179 176.259 176.300 0.230 0.000 1.356 153 D CA -0.571 53.538 54.000 0.183 0.000 0.951 153 D CB 0.175 41.049 40.800 0.124 0.000 1.438 153 D HN -0.333 nan 8.370 nan 0.000 0.562 154 D N -1.253 119.240 120.400 0.156 0.000 2.264 154 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 154 D C 0.813 177.125 176.300 0.021 0.000 0.966 154 D CA 0.861 54.924 54.000 0.105 0.000 0.864 154 D CB -0.109 40.795 40.800 0.174 0.000 0.933 154 D HN 0.243 nan 8.370 nan 0.000 0.499 155 N N -0.398 118.339 118.700 0.063 0.000 2.282 155 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 155 N C -0.387 175.149 175.510 0.043 0.000 1.099 155 N CA 0.196 53.263 53.050 0.029 0.000 0.878 155 N CB 0.634 39.144 38.487 0.038 0.000 0.993 155 N HN 0.120 nan 8.380 nan 0.000 0.481 156 Q N -0.028 119.819 119.800 0.077 0.000 2.394 156 Q HA 0.591 4.931 4.340 -0.000 0.000 0.273 156 Q C -1.404 174.606 176.000 0.017 0.000 1.089 156 Q CA -0.627 55.213 55.803 0.062 0.000 0.812 156 Q CB 3.117 31.899 28.738 0.074 0.000 1.353 156 Q HN 0.189 nan 8.270 nan 0.000 0.438 157 I N 0.366 120.923 120.570 -0.021 0.000 2.841 157 I HA 0.531 4.701 4.170 -0.000 0.000 0.298 157 I C -1.761 174.350 176.117 -0.010 0.000 1.304 157 I CA -0.948 60.260 61.300 -0.154 0.000 1.019 157 I CB 1.971 39.659 38.000 -0.521 0.000 1.282 157 I HN 0.425 nan 8.210 nan 0.000 0.432 158 V N 4.396 124.251 119.914 -0.098 0.000 2.513 158 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 158 V C 0.011 176.055 176.094 -0.083 0.000 1.035 158 V CA -0.303 61.926 62.300 -0.118 0.000 0.889 158 V CB 1.707 33.252 31.823 -0.463 0.000 0.988 158 V HN 0.837 nan 8.190 nan 0.000 0.440 159 T N 0.447 115.055 114.554 0.091 0.000 2.916 159 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 159 T C -0.386 174.356 174.700 0.071 0.000 1.055 159 T CA -0.617 61.556 62.100 0.121 0.000 1.009 159 T CB 1.958 71.062 68.868 0.393 0.000 1.118 159 T HN 0.875 nan 8.240 nan 0.000 0.497 160 S N 0.402 116.078 115.700 -0.040 0.000 2.548 160 S HA 0.816 5.286 4.470 -0.000 0.000 0.286 160 S C -0.637 173.822 174.600 -0.235 0.000 1.098 160 S CA -0.773 57.364 58.200 -0.104 0.000 0.930 160 S CB 1.776 64.944 63.200 -0.054 0.000 1.070 160 S HN 1.092 nan 8.310 nan 0.000 0.480 161 S N 0.373 115.874 115.700 -0.331 0.000 2.627 161 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 161 S C 0.950 175.265 174.600 -0.474 0.000 1.127 161 S CA -0.186 57.724 58.200 -0.483 0.000 0.863 161 S CB 1.136 63.848 63.200 -0.813 0.000 1.121 161 S HN 1.242 nan 8.310 nan 0.000 0.479 162 G N 0.937 109.234 108.800 -0.838 0.000 2.744 162 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 162 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 162 G C 0.696 175.306 174.900 -0.483 0.000 1.143 162 G CA 0.822 45.333 45.100 -0.982 0.000 0.788 162 G HN 0.871 nan 8.290 nan 0.000 0.534 163 D N 0.126 120.317 120.400 -0.348 0.000 2.378 163 D HA -0.065 4.575 4.640 -0.000 0.000 0.222 163 D C 1.500 177.746 176.300 -0.091 0.000 0.980 163 D CA 1.311 55.214 54.000 -0.162 0.000 0.907 163 D CB -0.747 40.006 40.800 -0.077 0.000 0.899 163 D HN 0.424 nan 8.370 nan 0.000 0.527 164 T N -5.254 109.236 114.554 -0.108 0.000 5.315 164 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 164 T C 0.237 174.972 174.700 0.057 0.000 2.179 164 T CA 0.781 62.876 62.100 -0.009 0.000 3.728 164 T CB -3.219 65.680 68.868 0.051 0.000 0.572 164 T HN 0.773 nan 8.240 nan 0.000 1.086 165 T N -1.762 112.800 114.554 0.014 0.000 2.906 165 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 165 T C 0.145 174.881 174.700 0.060 0.000 1.075 165 T CA -0.419 61.723 62.100 0.070 0.000 1.005 165 T CB 2.107 71.029 68.868 0.091 0.000 1.136 165 T HN 0.592 nan 8.240 nan 0.000 0.498 166 C N 1.052 120.398 119.300 0.077 0.000 2.505 166 C HA 1.073 5.533 4.460 -0.000 0.000 0.358 166 C C 0.434 175.600 174.990 0.293 0.000 1.226 166 C CA -0.317 58.770 59.018 0.114 0.000 1.900 166 C CB 0.914 28.598 27.740 -0.092 0.000 2.306 166 C HN 1.349 nan 8.230 nan 0.000 0.512 167 A N 0.440 123.426 122.820 0.278 0.000 2.612 167 A HA 0.749 5.068 4.320 -0.000 0.000 0.293 167 A C -1.765 175.859 177.584 0.068 0.000 1.075 167 A CA -0.367 51.748 52.037 0.130 0.000 0.680 167 A CB 0.960 19.763 19.000 -0.328 0.000 1.279 167 A HN 0.914 nan 8.150 nan 0.000 0.411 168 L N 0.411 121.631 121.223 -0.004 0.000 2.309 168 L HA 0.886 5.226 4.340 -0.000 0.000 0.282 168 L C -1.484 175.255 176.870 -0.218 0.000 1.036 168 L CA -0.258 54.589 54.840 0.011 0.000 0.806 168 L CB 0.720 42.844 42.059 0.108 0.000 1.220 168 L HN 0.658 nan 8.230 nan 0.000 0.429 169 W N 2.727 123.973 121.300 -0.089 0.000 2.627 169 W HA 0.421 5.081 4.660 -0.000 0.000 0.339 169 W C -0.610 175.858 176.519 -0.085 0.000 1.058 169 W CA -0.457 56.825 57.345 -0.106 0.000 1.223 169 W CB 1.109 30.483 29.460 -0.144 0.000 1.389 169 W HN 0.465 nan 8.180 nan 0.000 0.541 170 D N 2.231 122.707 120.400 0.127 0.000 2.443 170 D HA 0.256 4.895 4.640 -0.000 0.000 0.221 170 D C 0.876 177.227 176.300 0.084 0.000 1.097 170 D CA -0.122 53.923 54.000 0.075 0.000 0.865 170 D CB 0.612 41.428 40.800 0.027 0.000 1.034 170 D HN 0.366 nan 8.370 nan 0.000 0.511 171 I N 2.330 122.929 120.570 0.048 0.000 2.264 171 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 171 I C 2.052 178.167 176.117 -0.003 0.000 1.111 171 I CA 0.793 62.092 61.300 -0.001 0.000 1.382 171 I CB 0.039 37.994 38.000 -0.074 0.000 1.060 171 I HN 0.418 nan 8.210 nan 0.000 0.418 172 E N 0.887 121.089 120.200 0.004 0.000 2.033 172 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 172 E C 2.155 178.764 176.600 0.015 0.000 1.011 172 E CA 2.171 58.576 56.400 0.008 0.000 0.815 172 E CB -0.478 29.230 29.700 0.012 0.000 0.755 172 E HN 0.278 nan 8.360 nan 0.000 0.451 173 T N -0.909 113.659 114.554 0.023 0.000 2.849 173 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 173 T C 1.368 176.093 174.700 0.042 0.000 1.066 173 T CA 1.437 63.550 62.100 0.023 0.000 1.130 173 T CB -0.675 68.201 68.868 0.014 0.000 0.864 173 T HN 0.520 nan 8.240 nan 0.000 0.481 174 G N 0.953 109.797 108.800 0.074 0.000 2.205 174 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.269 174 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.269 174 G C -0.025 175.023 174.900 0.248 0.000 0.977 174 G CA 0.548 45.720 45.100 0.120 0.000 0.652 174 G HN 0.560 nan 8.290 nan 0.000 0.539 175 Q N -0.559 119.334 119.800 0.155 0.000 2.348 175 Q HA 0.501 4.841 4.340 -0.000 0.000 0.271 175 Q C -0.142 175.708 176.000 -0.251 0.000 1.067 175 Q CA -0.810 54.998 55.803 0.009 0.000 0.839 175 Q CB 1.284 29.989 28.738 -0.055 0.000 1.354 175 Q HN 0.451 nan 8.270 nan 0.000 0.447 176 Q N 0.754 120.144 119.800 -0.683 0.000 2.244 176 Q HA -0.016 4.324 4.340 -0.000 0.000 0.278 176 Q C 0.407 176.115 176.000 -0.486 0.000 1.093 176 Q CA 0.431 55.655 55.803 -0.965 0.000 0.916 176 Q CB 0.457 28.607 28.738 -0.979 0.000 1.159 176 Q HN 0.608 nan 8.270 nan 0.000 0.384 177 T N 1.507 115.830 114.554 -0.386 0.000 3.067 177 T HA 0.017 4.367 4.350 -0.000 0.000 0.261 177 T C 0.036 174.589 174.700 -0.245 0.000 1.110 177 T CA 0.865 62.828 62.100 -0.228 0.000 1.113 177 T CB 0.370 69.160 68.868 -0.129 0.000 0.917 177 T HN 0.502 nan 8.240 nan 0.000 0.499 178 T N 0.860 115.212 114.554 -0.337 0.000 3.159 178 T HA 0.394 4.743 4.350 -0.000 0.000 0.343 178 T C -1.001 173.346 174.700 -0.587 0.000 1.364 178 T CA -0.657 61.199 62.100 -0.406 0.000 1.102 178 T CB 2.121 70.800 68.868 -0.315 0.000 1.263 178 T HN -0.104 nan 8.240 nan 0.000 0.477 179 T N 2.198 116.346 114.554 -0.677 0.000 2.932 179 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 179 T C -1.058 173.113 174.700 -0.883 0.000 1.039 179 T CA -0.541 61.201 62.100 -0.596 0.000 1.024 179 T CB 0.745 69.408 68.868 -0.342 0.000 1.090 179 T HN 0.443 nan 8.240 nan 0.000 0.496 180 F N 1.914 121.732 119.950 -0.220 0.000 2.660 180 F HA 0.295 4.822 4.527 -0.000 0.000 0.352 180 F C 0.998 176.649 175.800 -0.249 0.000 1.257 180 F CA -0.978 56.772 58.000 -0.416 0.000 1.200 180 F CB 0.723 39.130 39.000 -0.987 0.000 1.473 180 F HN 0.518 nan 8.300 nan 0.000 0.561 181 T N -2.376 112.245 114.554 0.111 0.000 2.902 181 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 181 T C 0.823 175.742 174.700 0.365 0.000 0.992 181 T CA 0.169 62.383 62.100 0.189 0.000 1.015 181 T CB 2.021 70.948 68.868 0.098 0.000 1.044 181 T HN 0.665 nan 8.240 nan 0.000 0.520 182 G N -0.328 108.643 108.800 0.285 0.000 3.967 182 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.210 182 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.210 182 G C 0.044 174.999 174.900 0.093 0.000 1.127 182 G CA -0.576 44.630 45.100 0.178 0.000 0.887 182 G HN 0.870 nan 8.290 nan 0.000 0.367 183 H N 1.639 120.841 119.070 0.220 0.000 2.871 183 H HA 0.341 4.897 4.556 -0.000 0.000 0.355 183 H C 1.035 176.414 175.328 0.084 0.000 1.092 183 H CA 1.578 57.711 56.048 0.142 0.000 1.420 183 H CB 1.505 31.365 29.762 0.162 0.000 1.400 183 H HN 0.337 nan 8.280 nan 0.000 0.604 184 T N 0.639 115.310 114.554 0.195 0.000 3.275 184 T HA 0.465 4.815 4.350 -0.000 0.000 0.265 184 T C 0.464 175.223 174.700 0.099 0.000 0.978 184 T CA -0.051 62.116 62.100 0.113 0.000 0.923 184 T CB -0.376 68.535 68.868 0.072 0.000 1.126 184 T HN 0.768 nan 8.240 nan 0.000 0.538 185 G N 0.038 108.903 108.800 0.109 0.000 2.368 185 G HA2 0.418 4.378 3.960 -0.000 0.000 0.293 185 G HA3 0.418 4.378 3.960 -0.000 0.000 0.293 185 G C -1.980 172.919 174.900 -0.001 0.000 1.467 185 G CA -0.993 44.137 45.100 0.050 0.000 0.804 185 G HN 0.119 nan 8.290 nan 0.000 0.535 186 D N 0.615 120.998 120.400 -0.030 0.000 2.570 186 D HA 0.224 4.864 4.640 -0.000 0.000 0.243 186 D C 1.033 177.266 176.300 -0.113 0.000 1.171 186 D CA 0.382 54.329 54.000 -0.089 0.000 0.879 186 D CB 1.168 41.956 40.800 -0.019 0.000 1.143 186 D HN 0.258 nan 8.370 nan 0.000 0.511 187 V N 4.074 123.885 119.914 -0.173 0.000 2.572 187 V HA 0.003 4.123 4.120 -0.000 0.000 0.291 187 V C 1.336 177.376 176.094 -0.089 0.000 1.039 187 V CA 0.014 62.192 62.300 -0.204 0.000 1.055 187 V CB 1.107 32.819 31.823 -0.185 0.000 0.969 187 V HN 0.495 nan 8.190 nan 0.000 0.482 188 M N 2.106 121.672 119.600 -0.057 0.000 2.564 188 M HA 0.250 4.730 4.480 -0.000 0.000 0.254 188 M C 0.705 177.013 176.300 0.013 0.000 1.299 188 M CA 0.615 55.919 55.300 0.007 0.000 1.143 188 M CB 0.583 33.186 32.600 0.005 0.000 1.427 188 M HN 0.652 nan 8.290 nan 0.000 0.538 189 S N 0.375 116.080 115.700 0.009 0.000 2.651 189 S HA 0.867 5.337 4.470 -0.000 0.000 0.279 189 S C -1.752 172.885 174.600 0.062 0.000 1.148 189 S CA -0.696 57.524 58.200 0.033 0.000 0.837 189 S CB 1.801 65.024 63.200 0.037 0.000 1.138 189 S HN 0.225 nan 8.310 nan 0.000 0.478 190 L N -0.354 120.918 121.223 0.083 0.000 2.622 190 L HA 0.911 5.251 4.340 -0.000 0.000 0.258 190 L C -0.884 176.081 176.870 0.160 0.000 0.996 190 L CA -0.521 54.411 54.840 0.154 0.000 0.858 190 L CB 1.531 43.707 42.059 0.195 0.000 1.449 190 L HN 0.445 nan 8.230 nan 0.000 0.411 191 S N 1.160 117.001 115.700 0.236 0.000 2.594 191 S HA 0.792 5.262 4.470 -0.000 0.000 0.296 191 S C -0.621 174.265 174.600 0.477 0.000 1.124 191 S CA -0.580 57.803 58.200 0.305 0.000 1.011 191 S CB 0.671 64.045 63.200 0.291 0.000 1.016 191 S HN 0.716 nan 8.310 nan 0.000 0.485 192 L N 3.509 124.951 121.223 0.366 0.000 2.464 192 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 192 L C 0.870 177.930 176.870 0.317 0.000 1.199 192 L CA -0.477 54.568 54.840 0.343 0.000 0.818 192 L CB 0.492 42.666 42.059 0.191 0.000 1.102 192 L HN 0.722 nan 8.230 nan 0.000 0.473 193 A N 2.490 125.328 122.820 0.031 0.000 2.256 193 A HA 0.561 4.881 4.320 -0.000 0.000 0.318 193 A C -1.825 175.654 177.584 -0.174 0.000 1.103 193 A CA -1.416 50.307 52.037 -0.523 0.000 0.860 193 A CB 0.321 18.693 19.000 -1.046 0.000 1.182 193 A HN 0.584 nan 8.150 nan 0.000 0.501 194 P HA -0.212 nan 4.420 nan 0.000 0.215 194 P C 0.579 177.863 177.300 -0.026 0.000 1.163 194 P CA 1.918 64.984 63.100 -0.056 0.000 0.894 194 P CB -0.123 31.543 31.700 -0.057 0.000 0.791 195 D N -1.140 119.234 120.400 -0.042 0.000 2.357 195 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 195 D C 0.339 176.657 176.300 0.031 0.000 0.973 195 D CA 1.471 55.471 54.000 0.001 0.000 0.912 195 D CB -1.972 38.830 40.800 0.004 0.000 0.900 195 D HN 0.239 nan 8.370 nan 0.000 0.501 196 T N -2.905 111.670 114.554 0.035 0.000 3.538 196 T HA -0.349 4.000 4.350 -0.000 0.000 0.385 196 T C 0.810 175.570 174.700 0.101 0.000 0.766 196 T CA 1.288 63.436 62.100 0.079 0.000 1.906 196 T CB -1.914 67.008 68.868 0.090 0.000 1.760 196 T HN 0.543 nan 8.240 nan 0.000 0.678 197 R N -0.702 119.856 120.500 0.096 0.000 2.316 197 R HA 0.487 4.827 4.340 -0.000 0.000 0.201 197 R C 0.963 177.364 176.300 0.168 0.000 0.888 197 R CA 0.198 56.370 56.100 0.119 0.000 1.041 197 R CB 0.495 30.847 30.300 0.086 0.000 1.115 197 R HN 0.463 nan 8.270 nan 0.000 0.559 198 L N -0.190 121.138 121.223 0.175 0.000 2.235 198 L HA 0.646 4.986 4.340 -0.000 0.000 0.260 198 L C -0.987 176.117 176.870 0.390 0.000 1.025 198 L CA -1.369 53.618 54.840 0.244 0.000 0.836 198 L CB 1.680 43.862 42.059 0.204 0.000 1.395 198 L HN -0.111 nan 8.230 nan 0.000 0.443 199 F N -0.148 119.970 119.950 0.280 0.000 2.708 199 F HA 0.646 5.173 4.527 -0.000 0.000 0.309 199 F C -1.784 174.181 175.800 0.274 0.000 1.120 199 F CA -1.061 57.122 58.000 0.306 0.000 0.978 199 F CB 0.722 39.796 39.000 0.123 0.000 1.283 199 F HN 0.162 nan 8.300 nan 0.000 0.439 200 V N 1.052 121.014 119.914 0.080 0.000 2.769 200 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 200 V C -0.484 175.622 176.094 0.020 0.000 1.061 200 V CA -0.284 61.844 62.300 -0.286 0.000 0.931 200 V CB 0.922 32.220 31.823 -0.874 0.000 1.010 200 V HN 1.373 nan 8.190 nan 0.000 0.433 201 S N 1.771 117.527 115.700 0.093 0.000 2.568 201 S HA 0.986 5.455 4.470 -0.000 0.000 0.293 201 S C -0.203 174.491 174.600 0.157 0.000 1.089 201 S CA -0.083 58.276 58.200 0.264 0.000 0.945 201 S CB 1.804 65.336 63.200 0.553 0.000 1.077 201 S HN 1.879 nan 8.310 nan 0.000 0.485 202 G N -0.166 108.672 108.800 0.063 0.000 2.612 202 G HA2 0.871 4.831 3.960 -0.000 0.000 0.298 202 G HA3 0.871 4.831 3.960 -0.000 0.000 0.298 202 G C -0.957 173.883 174.900 -0.099 0.000 1.336 202 G CA -0.515 44.604 45.100 0.032 0.000 0.953 202 G HN 1.369 nan 8.290 nan 0.000 0.482 203 A N -0.446 122.321 122.820 -0.089 0.000 2.588 203 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 203 A C 0.639 178.210 177.584 -0.021 0.000 1.136 203 A CA -0.225 51.722 52.037 -0.149 0.000 0.681 203 A CB 0.558 19.298 19.000 -0.434 0.000 1.282 203 A HN 1.093 nan 8.150 nan 0.000 0.421 204 C N 0.755 120.049 119.300 -0.009 0.000 2.485 204 C HA 0.010 4.470 4.460 -0.000 0.000 0.283 204 C C 1.546 176.569 174.990 0.054 0.000 1.478 204 C CA 1.155 60.188 59.018 0.025 0.000 1.741 204 C CB -1.728 26.030 27.740 0.030 0.000 1.675 204 C HN 0.867 nan 8.230 nan 0.000 0.573 205 D N 0.466 120.919 120.400 0.088 0.000 2.336 205 D HA 0.193 4.833 4.640 -0.000 0.000 0.229 205 D C 1.236 177.605 176.300 0.114 0.000 1.061 205 D CA 0.798 54.865 54.000 0.112 0.000 0.875 205 D CB -0.424 40.467 40.800 0.151 0.000 0.904 205 D HN 0.337 nan 8.370 nan 0.000 0.525 206 A N -0.434 122.451 122.820 0.108 0.000 2.860 206 A HA -0.136 4.184 4.320 -0.000 0.000 0.267 206 A C 0.599 178.283 177.584 0.167 0.000 1.421 206 A CA 0.942 53.055 52.037 0.127 0.000 0.831 206 A CB -2.432 16.647 19.000 0.132 0.000 1.041 206 A HN 0.884 nan 8.150 nan 0.000 0.623 207 S N -1.410 114.396 115.700 0.177 0.000 2.542 207 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 207 S C -0.250 174.498 174.600 0.247 0.000 1.089 207 S CA 0.073 58.375 58.200 0.169 0.000 0.961 207 S CB 2.098 65.353 63.200 0.092 0.000 1.062 207 S HN 2.027 nan 8.310 nan 0.000 0.483 208 A N 2.263 125.186 122.820 0.172 0.000 2.325 208 A HA 0.840 5.160 4.320 -0.000 0.000 0.333 208 A C -0.342 177.284 177.584 0.070 0.000 1.155 208 A CA -0.830 51.296 52.037 0.148 0.000 0.814 208 A CB 0.983 20.031 19.000 0.080 0.000 1.206 208 A HN 0.845 nan 8.150 nan 0.000 0.482 209 K N 0.184 120.550 120.400 -0.057 0.000 2.435 209 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 209 K C -1.746 174.481 176.600 -0.622 0.000 0.954 209 K CA -0.693 55.345 56.287 -0.416 0.000 0.820 209 K CB 2.443 34.483 32.500 -0.767 0.000 1.292 209 K HN 0.550 nan 8.250 nan 0.000 0.436 210 L N 1.964 122.792 121.223 -0.657 0.000 2.313 210 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 210 L C -1.970 174.495 176.870 -0.675 0.000 1.013 210 L CA -0.069 54.469 54.840 -0.504 0.000 0.816 210 L CB 0.707 42.722 42.059 -0.073 0.000 1.236 210 L HN 0.537 nan 8.230 nan 0.000 0.419 211 W N 3.204 124.251 121.300 -0.422 0.000 2.632 211 W HA 0.413 5.073 4.660 -0.000 0.000 0.328 211 W C -0.391 176.091 176.519 -0.061 0.000 1.044 211 W CA -0.568 56.596 57.345 -0.301 0.000 1.225 211 W CB 1.126 30.184 29.460 -0.668 0.000 1.396 211 W HN 0.454 nan 8.180 nan 0.000 0.499 212 D N 2.060 122.649 120.400 0.315 0.000 2.336 212 D HA 0.069 4.708 4.640 -0.000 0.000 0.249 212 D C 1.040 177.596 176.300 0.427 0.000 1.213 212 D CA 0.149 54.324 54.000 0.292 0.000 0.870 212 D CB 1.765 42.688 40.800 0.204 0.000 1.076 212 D HN 0.229 nan 8.370 nan 0.000 0.483 213 V N 5.770 125.926 119.914 0.403 0.000 2.231 213 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 213 V C 2.679 178.972 176.094 0.332 0.000 1.058 213 V CA 1.837 64.391 62.300 0.423 0.000 1.022 213 V CB -0.445 31.546 31.823 0.279 0.000 0.640 213 V HN 0.624 nan 8.190 nan 0.000 0.445 214 R N -0.788 119.843 120.500 0.218 0.000 2.081 214 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 214 R C 2.397 178.769 176.300 0.119 0.000 1.131 214 R CA 1.651 57.836 56.100 0.142 0.000 0.960 214 R CB -0.135 30.230 30.300 0.108 0.000 0.856 214 R HN 0.636 nan 8.270 nan 0.000 0.436 215 E N -1.899 118.386 120.200 0.142 0.000 2.075 215 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 215 E C 1.276 177.920 176.600 0.074 0.000 0.969 215 E CA 1.124 57.583 56.400 0.097 0.000 0.815 215 E CB 0.384 30.145 29.700 0.102 0.000 0.776 215 E HN 0.544 nan 8.360 nan 0.000 0.457 216 G N 1.728 110.619 108.800 0.152 0.000 2.211 216 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.201 216 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.201 216 G C 0.410 175.427 174.900 0.194 0.000 0.997 216 G CA 0.318 45.434 45.100 0.027 0.000 0.652 216 G HN 0.271 nan 8.290 nan 0.000 0.500 217 M N 0.104 119.857 119.600 0.254 0.000 2.444 217 M HA 0.778 5.258 4.480 -0.000 0.000 0.319 217 M C 0.660 177.150 176.300 0.316 0.000 1.183 217 M CA -0.878 54.567 55.300 0.241 0.000 1.032 217 M CB 1.783 34.449 32.600 0.109 0.000 1.569 217 M HN 0.346 nan 8.290 nan 0.000 0.468 218 C N 3.168 122.559 119.300 0.152 0.000 2.499 218 C HA 0.391 4.850 4.460 -0.000 0.000 0.386 218 C C 1.471 176.326 174.990 -0.224 0.000 1.293 218 C CA -0.377 58.472 59.018 -0.281 0.000 1.884 218 C CB 0.055 27.438 27.740 -0.595 0.000 2.509 218 C HN 1.111 nan 8.230 nan 0.000 0.566 219 R N 2.168 122.516 120.500 -0.254 0.000 2.128 219 R HA 0.166 4.506 4.340 -0.000 0.000 0.211 219 R C 0.231 176.388 176.300 -0.237 0.000 1.067 219 R CA 0.598 56.594 56.100 -0.173 0.000 1.010 219 R CB 0.131 30.378 30.300 -0.090 0.000 0.922 219 R HN 0.726 nan 8.270 nan 0.000 0.457 220 Q N -0.425 119.169 119.800 -0.342 0.000 2.353 220 Q HA 0.311 4.651 4.340 -0.000 0.000 0.275 220 Q C -1.570 174.064 176.000 -0.611 0.000 1.029 220 Q CA -0.352 55.172 55.803 -0.466 0.000 0.848 220 Q CB 3.249 31.687 28.738 -0.500 0.000 1.390 220 Q HN -0.142 nan 8.270 nan 0.000 0.401 221 T N 2.167 116.323 114.554 -0.664 0.000 2.809 221 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 221 T C -1.301 173.055 174.700 -0.573 0.000 0.992 221 T CA -0.385 61.408 62.100 -0.513 0.000 0.957 221 T CB 0.233 68.889 68.868 -0.353 0.000 0.942 221 T HN 0.233 nan 8.240 nan 0.000 0.439 222 F N 2.418 122.216 119.950 -0.252 0.000 2.443 222 F HA 0.646 5.173 4.527 -0.000 0.000 0.335 222 F C 1.188 176.829 175.800 -0.266 0.000 1.104 222 F CA -0.827 56.966 58.000 -0.345 0.000 1.013 222 F CB 1.597 40.126 39.000 -0.786 0.000 1.136 222 F HN 0.534 nan 8.300 nan 0.000 0.470 223 T N -1.588 112.980 114.554 0.024 0.000 2.676 223 T HA 0.838 5.188 4.350 -0.000 0.000 0.269 223 T C 0.487 175.305 174.700 0.197 0.000 0.952 223 T CA -0.188 61.971 62.100 0.098 0.000 1.040 223 T CB 1.654 70.562 68.868 0.067 0.000 1.352 223 T HN 1.027 nan 8.240 nan 0.000 0.554 224 G N -0.714 108.186 108.800 0.167 0.000 3.006 224 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.195 224 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.195 224 G C 0.111 175.044 174.900 0.055 0.000 1.034 224 G CA -0.311 44.852 45.100 0.105 0.000 0.807 224 G HN 0.964 nan 8.290 nan 0.000 0.469 225 H N 1.478 120.639 119.070 0.153 0.000 2.690 225 H HA 0.322 4.878 4.556 -0.000 0.000 0.365 225 H C 0.459 175.833 175.328 0.077 0.000 1.142 225 H CA 0.850 56.962 56.048 0.107 0.000 1.417 225 H CB 0.850 30.683 29.762 0.119 0.000 1.446 225 H HN 0.479 nan 8.280 nan 0.000 0.599 226 E N 0.745 121.067 120.200 0.203 0.000 2.496 226 E HA 0.231 4.581 4.350 -0.000 0.000 0.202 226 E C -0.230 176.432 176.600 0.105 0.000 1.021 226 E CA -0.230 56.243 56.400 0.121 0.000 1.015 226 E CB 0.731 30.481 29.700 0.083 0.000 1.102 226 E HN 0.268 nan 8.360 nan 0.000 0.452 227 S N 0.496 116.266 115.700 0.116 0.000 2.688 227 S HA 0.051 4.521 4.470 -0.000 0.000 0.269 227 S C -1.799 172.821 174.600 0.033 0.000 1.060 227 S CA -0.940 57.301 58.200 0.068 0.000 0.844 227 S CB 0.831 64.066 63.200 0.057 0.000 1.095 227 S HN 0.063 nan 8.310 nan 0.000 0.466 228 D N 1.700 122.108 120.400 0.014 0.000 2.648 228 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 228 D C -0.032 176.226 176.300 -0.071 0.000 1.119 228 D CA 1.006 55.001 54.000 -0.008 0.000 0.850 228 D CB 0.001 40.801 40.800 -0.000 0.000 1.169 228 D HN 0.446 nan 8.370 nan 0.000 0.489 229 I N 3.544 124.067 120.570 -0.078 0.000 2.294 229 I HA 0.005 4.175 4.170 -0.000 0.000 0.295 229 I C 1.303 177.373 176.117 -0.080 0.000 1.098 229 I CA -0.446 60.768 61.300 -0.143 0.000 1.277 229 I CB 0.447 38.391 38.000 -0.094 0.000 1.434 229 I HN 0.173 nan 8.210 nan 0.000 0.498 230 N N 4.940 123.588 118.700 -0.086 0.000 2.331 230 N HA 0.035 4.775 4.740 -0.000 0.000 0.180 230 N C 0.418 175.910 175.510 -0.030 0.000 1.019 230 N CA 0.485 53.505 53.050 -0.049 0.000 0.881 230 N CB 0.233 38.685 38.487 -0.058 0.000 0.972 230 N HN 0.667 nan 8.380 nan 0.000 0.435 231 A N -0.315 122.484 122.820 -0.034 0.000 2.602 231 A HA 0.776 5.096 4.320 -0.000 0.000 0.290 231 A C -1.499 176.101 177.584 0.026 0.000 1.114 231 A CA -0.548 51.490 52.037 0.000 0.000 0.683 231 A CB 1.594 20.592 19.000 -0.005 0.000 1.281 231 A HN 0.045 nan 8.150 nan 0.000 0.416 232 I N -0.727 119.876 120.570 0.055 0.000 2.785 232 I HA 0.557 4.726 4.170 -0.000 0.000 0.293 232 I C -1.778 174.409 176.117 0.116 0.000 1.446 232 I CA -0.307 61.050 61.300 0.095 0.000 1.028 232 I CB 1.865 39.906 38.000 0.068 0.000 1.349 232 I HN 1.041 nan 8.210 nan 0.000 0.438 233 C N 6.276 125.680 119.300 0.174 0.000 2.880 233 C HA 0.602 5.062 4.460 -0.000 0.000 0.320 233 C C -0.964 174.272 174.990 0.409 0.000 1.176 233 C CA -0.556 58.612 59.018 0.251 0.000 1.390 233 C CB 1.326 29.171 27.740 0.174 0.000 1.846 233 C HN 0.641 nan 8.230 nan 0.000 0.478 234 F N 3.347 123.529 119.950 0.386 0.000 2.389 234 F HA 0.459 4.986 4.527 -0.000 0.000 0.337 234 F C 0.201 176.270 175.800 0.449 0.000 1.112 234 F CA -0.029 58.220 58.000 0.414 0.000 1.192 234 F CB 0.657 39.821 39.000 0.273 0.000 1.185 234 F HN 0.640 nan 8.300 nan 0.000 0.552 235 F N 5.691 125.893 119.950 0.421 0.000 2.410 235 F HA 0.292 4.819 4.527 -0.000 0.000 0.334 235 F C -1.515 174.283 175.800 -0.004 0.000 1.134 235 F CA -1.964 55.928 58.000 -0.180 0.000 1.227 235 F CB 0.869 39.697 39.000 -0.286 0.000 1.194 235 F HN 0.337 nan 8.300 nan 0.000 0.571 236 P HA -0.181 nan 4.420 nan 0.000 0.221 236 P C 0.505 177.797 177.300 -0.014 0.000 1.145 236 P CA 1.353 64.321 63.100 -0.220 0.000 0.795 236 P CB -0.103 31.360 31.700 -0.395 0.000 0.775 237 N N -1.089 117.729 118.700 0.198 0.000 2.412 237 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 237 N C 1.373 176.966 175.510 0.138 0.000 1.101 237 N CA 0.968 54.128 53.050 0.183 0.000 0.881 237 N CB -0.950 37.688 38.487 0.252 0.000 0.969 237 N HN 0.159 nan 8.380 nan 0.000 0.459 238 G N 0.664 109.565 108.800 0.168 0.000 2.184 238 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.264 238 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.264 238 G C 0.471 175.490 174.900 0.198 0.000 0.975 238 G CA 0.480 45.598 45.100 0.029 0.000 0.642 238 G HN 0.593 nan 8.290 nan 0.000 0.536 239 N N 0.855 119.685 118.700 0.215 0.000 2.370 239 N HA 0.519 5.259 4.740 -0.000 0.000 0.198 239 N C 0.501 176.129 175.510 0.197 0.000 1.156 239 N CA 0.462 53.623 53.050 0.184 0.000 0.839 239 N CB 0.282 38.819 38.487 0.084 0.000 0.989 239 N HN 0.891 nan 8.380 nan 0.000 0.468 240 A N 0.658 123.670 122.820 0.319 0.000 2.586 240 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 240 A C -1.806 176.012 177.584 0.391 0.000 1.086 240 A CA -0.792 51.352 52.037 0.179 0.000 0.665 240 A CB 0.899 19.812 19.000 -0.144 0.000 1.279 240 A HN 0.176 nan 8.150 nan 0.000 0.423 241 F N -2.225 117.788 119.950 0.105 0.000 2.713 241 F HA 0.895 5.422 4.527 -0.000 0.000 0.311 241 F C -0.369 175.551 175.800 0.200 0.000 1.141 241 F CA -0.586 57.486 58.000 0.120 0.000 0.939 241 F CB 1.023 39.812 39.000 -0.352 0.000 1.325 241 F HN 1.273 nan 8.300 nan 0.000 0.453 242 A N 0.827 123.902 122.820 0.425 0.000 2.354 242 A HA 0.945 5.265 4.320 -0.000 0.000 0.321 242 A C -0.537 177.214 177.584 0.279 0.000 1.125 242 A CA -0.193 51.979 52.037 0.225 0.000 0.799 242 A CB 1.325 20.355 19.000 0.050 0.000 1.293 242 A HN 1.374 nan 8.150 nan 0.000 0.452 243 T N -1.893 112.794 114.554 0.222 0.000 2.883 243 T HA 0.806 5.156 4.350 -0.000 0.000 0.296 243 T C -0.175 174.578 174.700 0.088 0.000 1.117 243 T CA -0.193 62.035 62.100 0.212 0.000 1.006 243 T CB 1.784 70.891 68.868 0.399 0.000 1.191 243 T HN 1.639 nan 8.240 nan 0.000 0.508 244 G N -0.208 108.575 108.800 -0.029 0.000 2.617 244 G HA2 0.621 4.581 3.960 -0.000 0.000 0.306 244 G HA3 0.621 4.581 3.960 -0.000 0.000 0.306 244 G C -1.026 173.751 174.900 -0.205 0.000 1.360 244 G CA -0.565 44.475 45.100 -0.101 0.000 0.983 244 G HN 1.020 nan 8.290 nan 0.000 0.496 245 S N 0.192 115.769 115.700 -0.205 0.000 2.618 245 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 245 S C 0.018 174.568 174.600 -0.084 0.000 1.138 245 S CA -0.581 57.490 58.200 -0.215 0.000 0.844 245 S CB 2.010 64.982 63.200 -0.380 0.000 1.127 245 S HN 0.377 nan 8.310 nan 0.000 0.474 246 D N 1.254 121.622 120.400 -0.053 0.000 2.310 246 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 246 D C 0.946 177.265 176.300 0.031 0.000 0.965 246 D CA 1.209 55.204 54.000 -0.009 0.000 0.879 246 D CB -0.189 40.612 40.800 0.002 0.000 0.921 246 D HN 0.796 nan 8.370 nan 0.000 0.510 247 D N 0.137 120.572 120.400 0.058 0.000 2.392 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.228 247 D C 1.024 177.384 176.300 0.100 0.000 1.003 247 D CA 0.899 54.956 54.000 0.095 0.000 0.917 247 D CB -0.266 40.623 40.800 0.149 0.000 0.890 247 D HN 0.071 nan 8.370 nan 0.000 0.532 248 A N -1.341 121.534 122.820 0.093 0.000 3.028 248 A HA -0.126 4.194 4.320 -0.000 0.000 0.248 248 A C 0.775 178.461 177.584 0.170 0.000 1.316 248 A CA 1.276 53.396 52.037 0.139 0.000 1.003 248 A CB -2.680 16.410 19.000 0.150 0.000 1.148 248 A HN 0.878 nan 8.150 nan 0.000 0.828 249 T N -3.360 111.279 114.554 0.142 0.000 2.907 249 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 249 T C -0.085 174.696 174.700 0.135 0.000 1.066 249 T CA -0.289 61.890 62.100 0.133 0.000 1.012 249 T CB 2.159 71.077 68.868 0.084 0.000 1.184 249 T HN 0.990 nan 8.240 nan 0.000 0.522 250 C N 1.187 120.526 119.300 0.066 0.000 2.470 250 C HA 0.924 5.384 4.460 -0.000 0.000 0.341 250 C C 0.055 175.106 174.990 0.101 0.000 1.190 250 C CA -0.881 58.179 59.018 0.070 0.000 1.904 250 C CB 1.013 28.669 27.740 -0.141 0.000 2.354 250 C HN 1.059 nan 8.230 nan 0.000 0.509 251 R N 1.117 121.650 120.500 0.056 0.000 2.774 251 R HA 0.764 5.104 4.340 -0.000 0.000 0.272 251 R C -1.781 174.361 176.300 -0.265 0.000 1.000 251 R CA -0.814 55.171 56.100 -0.192 0.000 0.906 251 R CB 1.416 31.341 30.300 -0.625 0.000 1.227 251 R HN 0.512 nan 8.270 nan 0.000 0.468 252 L N 1.208 122.232 121.223 -0.332 0.000 2.307 252 L HA 0.592 4.931 4.340 -0.000 0.000 0.284 252 L C -1.556 174.898 176.870 -0.694 0.000 1.023 252 L CA -0.181 54.487 54.840 -0.287 0.000 0.810 252 L CB 0.964 43.047 42.059 0.039 0.000 1.231 252 L HN 0.570 nan 8.230 nan 0.000 0.423 253 F N 2.619 122.175 119.950 -0.656 0.000 2.556 253 F HA 0.497 5.024 4.527 -0.000 0.000 0.327 253 F C 0.101 175.540 175.800 -0.601 0.000 1.059 253 F CA -0.541 57.007 58.000 -0.753 0.000 0.953 253 F CB 1.783 39.919 39.000 -1.440 0.000 1.227 253 F HN 0.481 nan 8.300 nan 0.000 0.478 254 D N 2.001 122.347 120.400 -0.090 0.000 2.362 254 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 254 D C 0.430 176.840 176.300 0.184 0.000 1.050 254 D CA -0.257 53.742 54.000 -0.001 0.000 0.839 254 D CB 1.974 42.764 40.800 -0.016 0.000 1.283 254 D HN 0.474 nan 8.370 nan 0.000 0.477 255 L N 2.696 124.053 121.223 0.224 0.000 2.127 255 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 255 L C 2.466 179.468 176.870 0.220 0.000 1.080 255 L CA 0.482 55.527 54.840 0.342 0.000 0.768 255 L CB -0.104 42.159 42.059 0.340 0.000 0.924 255 L HN 0.281 nan 8.230 nan 0.000 0.444 256 R N 0.305 120.887 120.500 0.137 0.000 2.115 256 R HA 0.006 4.345 4.340 -0.000 0.000 0.226 256 R C 2.274 178.613 176.300 0.065 0.000 1.100 256 R CA 1.058 57.209 56.100 0.084 0.000 0.980 256 R CB -0.292 30.042 30.300 0.057 0.000 0.875 256 R HN 0.276 nan 8.270 nan 0.000 0.445 257 A N 1.049 123.910 122.820 0.069 0.000 2.167 257 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 257 A C 0.599 178.231 177.584 0.079 0.000 1.151 257 A CA 0.891 52.961 52.037 0.055 0.000 0.735 257 A CB -0.145 18.878 19.000 0.038 0.000 0.802 257 A HN 0.409 nan 8.150 nan 0.000 0.467 258 D N -1.417 119.066 120.400 0.138 0.000 2.882 258 D HA -0.208 4.432 4.640 -0.000 0.000 0.229 258 D C 0.278 176.676 176.300 0.163 0.000 1.167 258 D CA 1.693 55.777 54.000 0.140 0.000 0.759 258 D CB -1.233 39.563 40.800 -0.007 0.000 1.088 258 D HN 0.886 nan 8.370 nan 0.000 0.425 259 Q N -2.006 117.946 119.800 0.253 0.000 2.814 259 Q HA 0.399 4.739 4.340 -0.000 0.000 0.322 259 Q C -0.804 175.402 176.000 0.344 0.000 0.888 259 Q CA -1.141 54.828 55.803 0.276 0.000 0.768 259 Q CB 0.649 29.461 28.738 0.123 0.000 1.443 259 Q HN 0.111 nan 8.270 nan 0.000 0.497 260 E N 0.739 121.129 120.200 0.316 0.000 2.324 260 E HA 0.074 4.423 4.350 -0.000 0.000 0.271 260 E C -0.004 176.508 176.600 -0.147 0.000 1.028 260 E CA -0.001 56.402 56.400 0.005 0.000 0.890 260 E CB 0.575 30.207 29.700 -0.114 0.000 1.004 260 E HN 0.628 nan 8.360 nan 0.000 0.431 261 L N 3.752 124.819 121.223 -0.260 0.000 2.168 261 L HA 0.115 4.455 4.340 -0.000 0.000 0.203 261 L C 0.939 177.646 176.870 -0.272 0.000 1.078 261 L CA 0.558 55.268 54.840 -0.217 0.000 0.780 261 L CB 0.033 41.981 42.059 -0.184 0.000 0.939 261 L HN 0.586 nan 8.230 nan 0.000 0.451 262 M N -1.686 117.684 119.600 -0.382 0.000 2.622 262 M HA 0.416 4.896 4.480 -0.000 0.000 0.276 262 M C -1.428 174.509 176.300 -0.604 0.000 1.265 262 M CA -0.097 54.915 55.300 -0.480 0.000 0.850 262 M CB 2.564 34.835 32.600 -0.549 0.000 1.720 262 M HN -0.310 nan 8.290 nan 0.000 0.465 263 T N 2.273 116.404 114.554 -0.705 0.000 2.928 263 T HA 0.653 5.003 4.350 -0.000 0.000 0.296 263 T C -1.944 172.292 174.700 -0.774 0.000 1.000 263 T CA -0.206 61.532 62.100 -0.603 0.000 0.989 263 T CB 0.581 69.241 68.868 -0.347 0.000 1.005 263 T HN 0.437 nan 8.240 nan 0.000 0.442 264 Y N 2.037 122.049 120.300 -0.480 0.000 2.335 264 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 264 Y C 0.754 176.272 175.900 -0.637 0.000 0.977 264 Y CA -0.670 56.907 58.100 -0.872 0.000 1.114 264 Y CB 1.571 39.130 38.460 -1.502 0.000 1.182 264 Y HN 0.776 nan 8.280 nan 0.000 0.463 265 S N 1.240 116.806 115.700 -0.224 0.000 2.645 265 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 265 S C -2.002 172.848 174.600 0.417 0.000 1.110 265 S CA -0.999 57.314 58.200 0.188 0.000 0.823 265 S CB 2.250 65.500 63.200 0.084 0.000 1.091 265 S HN 0.867 nan 8.310 nan 0.000 0.466 266 H N -0.801 118.413 119.070 0.239 0.000 3.037 266 H HA 0.372 4.927 4.556 -0.000 0.000 0.355 266 H C -0.889 174.499 175.328 0.100 0.000 1.263 266 H CA -0.474 55.677 56.048 0.171 0.000 1.129 266 H CB 2.163 32.029 29.762 0.174 0.000 1.861 266 H HN 0.662 nan 8.280 nan 0.000 0.546 267 D N 0.537 120.587 120.400 -0.583 0.000 2.347 267 D HA -0.053 4.587 4.640 -0.000 0.000 0.215 267 D C 1.015 177.197 176.300 -0.197 0.000 0.976 267 D CA 0.560 54.376 54.000 -0.307 0.000 0.884 267 D CB 0.337 40.962 40.800 -0.292 0.000 0.915 267 D HN 0.353 nan 8.370 nan 0.000 0.526 268 N N -0.236 118.362 118.700 -0.170 0.000 2.409 268 N HA 0.091 4.831 4.740 -0.000 0.000 0.174 268 N C 0.255 175.806 175.510 0.069 0.000 1.037 268 N CA 0.078 53.152 53.050 0.039 0.000 0.898 268 N CB 0.785 39.402 38.487 0.215 0.000 1.010 268 N HN 0.199 nan 8.380 nan 0.000 0.445 269 I N 1.519 122.160 120.570 0.117 0.000 2.352 269 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 269 I C 1.062 177.250 176.117 0.119 0.000 1.036 269 I CA 0.092 61.454 61.300 0.103 0.000 1.336 269 I CB 0.963 39.065 38.000 0.170 0.000 1.407 269 I HN -0.033 nan 8.210 nan 0.000 0.497 270 I N 4.920 125.547 120.570 0.095 0.000 4.338 270 I HA 0.024 4.194 4.170 -0.000 0.000 0.315 270 I C 1.089 177.267 176.117 0.102 0.000 1.262 270 I CA 0.031 61.383 61.300 0.087 0.000 1.298 270 I CB 0.340 38.368 38.000 0.046 0.000 1.257 270 I HN 0.602 nan 8.210 nan 0.000 0.444 271 C N 1.601 120.969 119.300 0.113 0.000 2.633 271 C HA 0.661 5.121 4.460 -0.000 0.000 0.345 271 C C 1.142 176.216 174.990 0.139 0.000 1.384 271 C CA -0.692 58.390 59.018 0.107 0.000 2.418 271 C CB -0.311 27.479 27.740 0.085 0.000 2.425 271 C HN 0.350 nan 8.230 nan 0.000 0.705 272 G N 0.322 109.152 108.800 0.050 0.000 2.477 272 G HA2 0.575 4.535 3.960 -0.000 0.000 0.304 272 G HA3 0.575 4.535 3.960 -0.000 0.000 0.304 272 G C -0.648 174.151 174.900 -0.168 0.000 1.175 272 G CA -0.577 44.508 45.100 -0.025 0.000 0.907 272 G HN 0.681 nan 8.290 nan 0.000 0.509 273 I N -0.188 120.210 120.570 -0.285 0.000 2.612 273 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 273 I C 1.655 177.618 176.117 -0.257 0.000 1.011 273 I CA -0.565 60.446 61.300 -0.481 0.000 1.326 273 I CB 1.602 39.357 38.000 -0.409 0.000 1.427 273 I HN 0.631 nan 8.210 nan 0.000 0.537 274 T N -1.329 113.095 114.554 -0.218 0.000 2.958 274 T HA 0.333 4.683 4.350 -0.000 0.000 0.256 274 T C 0.267 174.929 174.700 -0.064 0.000 0.983 274 T CA 0.508 62.541 62.100 -0.112 0.000 0.924 274 T CB 0.012 68.823 68.868 -0.094 0.000 1.136 274 T HN 0.651 nan 8.240 nan 0.000 0.506 275 S N 0.321 115.976 115.700 -0.075 0.000 2.588 275 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 275 S C -1.202 173.373 174.600 -0.041 0.000 1.157 275 S CA -0.288 57.899 58.200 -0.022 0.000 0.824 275 S CB 1.762 64.978 63.200 0.026 0.000 1.126 275 S HN 1.251 nan 8.310 nan 0.000 0.464 276 V N -2.029 117.872 119.914 -0.022 0.000 3.204 276 V HA 1.026 5.146 4.120 -0.000 0.000 0.298 276 V C -0.780 175.278 176.094 -0.060 0.000 1.328 276 V CA -0.013 62.244 62.300 -0.071 0.000 1.035 276 V CB 1.094 32.843 31.823 -0.122 0.000 1.095 276 V HN 2.201 nan 8.190 nan 0.000 0.442 277 S N 1.559 117.171 115.700 -0.146 0.000 2.622 277 S HA 0.785 5.254 4.470 -0.000 0.000 0.275 277 S C -1.548 172.954 174.600 -0.163 0.000 1.112 277 S CA -0.680 57.465 58.200 -0.093 0.000 0.837 277 S CB 1.131 64.369 63.200 0.064 0.000 1.082 277 S HN 1.224 nan 8.310 nan 0.000 0.456 278 F N 2.095 122.067 119.950 0.036 0.000 2.483 278 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 278 F C 1.295 177.071 175.800 -0.041 0.000 1.064 278 F CA -0.040 57.953 58.000 -0.012 0.000 0.986 278 F CB 2.143 41.104 39.000 -0.065 0.000 1.218 278 F HN 0.916 nan 8.300 nan 0.000 0.484 279 S N 0.604 116.412 115.700 0.180 0.000 2.661 279 S HA 0.221 4.691 4.470 -0.000 0.000 0.265 279 S C 1.115 175.716 174.600 0.002 0.000 1.225 279 S CA -0.621 57.613 58.200 0.057 0.000 0.986 279 S CB 0.923 64.148 63.200 0.042 0.000 1.008 279 S HN 0.749 nan 8.310 nan 0.000 0.565 280 K N 0.375 120.753 120.400 -0.037 0.000 2.148 280 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 280 K C 2.008 178.535 176.600 -0.122 0.000 1.050 280 K CA 1.515 57.761 56.287 -0.069 0.000 0.942 280 K CB -0.456 32.010 32.500 -0.058 0.000 0.724 280 K HN 0.725 nan 8.250 nan 0.000 0.446 281 S N -1.459 114.175 115.700 -0.109 0.000 2.501 281 S HA 0.156 4.626 4.470 -0.000 0.000 0.220 281 S C 1.504 175.940 174.600 -0.273 0.000 0.997 281 S CA 0.362 58.483 58.200 -0.131 0.000 0.919 281 S CB 0.294 63.468 63.200 -0.043 0.000 0.778 281 S HN 0.540 nan 8.310 nan 0.000 0.523 282 G N 1.920 110.526 108.800 -0.323 0.000 2.205 282 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.261 282 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.261 282 G C 0.927 175.827 174.900 -0.000 0.000 0.980 282 G CA 0.538 45.302 45.100 -0.560 0.000 0.632 282 G HN 0.573 nan 8.290 nan 0.000 0.533 283 R N 0.208 120.748 120.500 0.066 0.000 2.127 283 R HA 0.188 4.528 4.340 -0.000 0.000 0.238 283 R C 1.138 177.563 176.300 0.208 0.000 1.134 283 R CA 1.399 57.593 56.100 0.157 0.000 0.975 283 R CB -0.294 30.066 30.300 0.101 0.000 0.865 283 R HN 0.494 nan 8.270 nan 0.000 0.447 284 L N 0.555 121.897 121.223 0.198 0.000 2.331 284 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 284 L C -0.997 175.995 176.870 0.204 0.000 1.022 284 L CA -1.284 53.664 54.840 0.180 0.000 0.812 284 L CB 1.745 43.859 42.059 0.092 0.000 1.257 284 L HN -0.008 nan 8.230 nan 0.000 0.435 285 L N 3.286 124.559 121.223 0.084 0.000 2.343 285 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 285 L C -1.036 175.815 176.870 -0.032 0.000 0.996 285 L CA -0.226 54.521 54.840 -0.154 0.000 0.831 285 L CB 1.360 43.204 42.059 -0.359 0.000 1.232 285 L HN 0.330 nan 8.230 nan 0.000 0.413 286 L N 4.656 125.828 121.223 -0.084 0.000 2.357 286 L HA 0.892 5.232 4.340 -0.000 0.000 0.273 286 L C -0.065 176.812 176.870 0.012 0.000 1.080 286 L CA -0.071 54.758 54.840 -0.018 0.000 0.803 286 L CB 1.638 43.676 42.059 -0.034 0.000 1.174 286 L HN 0.793 nan 8.230 nan 0.000 0.443 287 A N 1.428 124.306 122.820 0.097 0.000 2.456 287 A HA 0.710 5.030 4.320 -0.000 0.000 0.288 287 A C -0.255 177.440 177.584 0.184 0.000 1.042 287 A CA -0.141 51.973 52.037 0.129 0.000 0.738 287 A CB 0.904 20.093 19.000 0.316 0.000 1.266 287 A HN 0.751 nan 8.150 nan 0.000 0.407 288 G N 0.259 109.086 108.800 0.044 0.000 2.504 288 G HA2 0.586 4.546 3.960 -0.000 0.000 0.288 288 G HA3 0.586 4.546 3.960 -0.000 0.000 0.288 288 G C -1.100 173.774 174.900 -0.043 0.000 1.182 288 G CA -0.242 44.919 45.100 0.102 0.000 0.894 288 G HN 0.577 nan 8.290 nan 0.000 0.521 289 Y N -1.453 118.861 120.300 0.024 0.000 2.544 289 Y HA 0.227 4.777 4.550 -0.000 0.000 0.342 289 Y C 0.605 176.508 175.900 0.005 0.000 1.062 289 Y CA -0.950 57.160 58.100 0.015 0.000 1.023 289 Y CB 2.355 40.827 38.460 0.020 0.000 1.308 289 Y HN 0.663 nan 8.280 nan 0.000 0.457 290 D N 0.223 120.685 120.400 0.103 0.000 2.371 290 D HA -0.134 4.506 4.640 -0.000 0.000 0.221 290 D C 0.787 177.165 176.300 0.130 0.000 0.986 290 D CA 1.224 55.237 54.000 0.023 0.000 0.899 290 D CB 0.076 40.846 40.800 -0.051 0.000 0.902 290 D HN 0.586 nan 8.370 nan 0.000 0.530 291 D N -0.784 119.674 120.400 0.097 0.000 2.358 291 D HA -0.060 4.579 4.640 -0.000 0.000 0.224 291 D C 0.090 176.252 176.300 -0.231 0.000 1.123 291 D CA -0.363 53.498 54.000 -0.232 0.000 0.833 291 D CB -0.525 40.145 40.800 -0.215 0.000 0.946 291 D HN 0.148 nan 8.370 nan 0.000 0.505 292 F N -1.842 118.153 119.950 0.074 0.000 2.255 292 F HA -0.206 4.321 4.527 -0.000 0.000 0.393 292 F C 0.003 175.878 175.800 0.126 0.000 0.566 292 F CA -0.472 57.597 58.000 0.115 0.000 1.777 292 F CB -2.364 36.707 39.000 0.119 0.000 2.402 292 F HN 0.103 nan 8.300 nan 0.000 0.264 293 N N -0.068 118.757 118.700 0.210 0.000 2.459 293 N HA 0.627 5.367 4.740 -0.000 0.000 0.288 293 N C -0.629 174.927 175.510 0.076 0.000 1.186 293 N CA 0.008 53.098 53.050 0.066 0.000 0.917 293 N CB 2.456 40.889 38.487 -0.088 0.000 1.219 293 N HN 0.280 nan 8.380 nan 0.000 0.525 294 C N 2.013 121.281 119.300 -0.053 0.000 2.432 294 C HA 0.503 4.963 4.460 -0.000 0.000 0.334 294 C C -1.201 173.682 174.990 -0.177 0.000 1.155 294 C CA -0.829 58.172 59.018 -0.028 0.000 1.335 294 C CB -0.655 27.023 27.740 -0.104 0.000 1.964 294 C HN 0.553 nan 8.230 nan 0.000 0.444 295 N N 3.480 122.103 118.700 -0.129 0.000 2.473 295 N HA 0.552 5.292 4.740 -0.000 0.000 0.291 295 N C -0.771 174.537 175.510 -0.336 0.000 1.083 295 N CA -0.183 52.647 53.050 -0.367 0.000 0.951 295 N CB 2.169 40.304 38.487 -0.587 0.000 1.164 295 N HN 0.576 nan 8.380 nan 0.000 0.480 296 V N 2.318 121.979 119.914 -0.422 0.000 2.398 296 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 296 V C -0.654 175.272 176.094 -0.280 0.000 1.026 296 V CA -0.647 61.499 62.300 -0.257 0.000 0.868 296 V CB 0.756 32.464 31.823 -0.192 0.000 0.982 296 V HN 0.560 nan 8.190 nan 0.000 0.443 297 W N 1.403 122.661 121.300 -0.070 0.000 2.706 297 W HA 0.437 5.097 4.660 -0.000 0.000 0.346 297 W C 0.023 176.547 176.519 0.009 0.000 1.071 297 W CA -0.683 56.641 57.345 -0.034 0.000 1.206 297 W CB 1.104 30.500 29.460 -0.107 0.000 1.413 297 W HN 0.397 nan 8.180 nan 0.000 0.542 298 D N 1.706 122.322 120.400 0.361 0.000 2.359 298 D HA 0.173 4.813 4.640 -0.000 0.000 0.250 298 D C 1.102 177.618 176.300 0.360 0.000 1.264 298 D CA 0.336 54.504 54.000 0.279 0.000 0.911 298 D CB 1.413 42.341 40.800 0.214 0.000 1.056 298 D HN 0.522 nan 8.370 nan 0.000 0.499 299 A N 4.309 127.322 122.820 0.321 0.000 1.940 299 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 299 A C 2.184 180.010 177.584 0.403 0.000 1.176 299 A CA 1.042 53.315 52.037 0.393 0.000 0.631 299 A CB -0.225 19.046 19.000 0.452 0.000 0.814 299 A HN 0.698 nan 8.150 nan 0.000 0.446 300 L N -1.819 119.561 121.223 0.262 0.000 2.375 300 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 300 L C 1.891 178.826 176.870 0.109 0.000 1.108 300 L CA 0.933 55.866 54.840 0.155 0.000 0.830 300 L CB -0.101 42.028 42.059 0.117 0.000 0.959 300 L HN 0.278 nan 8.230 nan 0.000 0.457 301 K N -0.205 120.280 120.400 0.141 0.000 2.402 301 K HA 0.368 4.688 4.320 -0.000 0.000 0.203 301 K C 1.005 177.668 176.600 0.105 0.000 1.077 301 K CA 0.553 56.896 56.287 0.093 0.000 1.051 301 K CB 1.147 33.702 32.500 0.090 0.000 0.907 301 K HN 0.066 nan 8.250 nan 0.000 0.554 302 A N 2.000 124.938 122.820 0.198 0.000 2.861 302 A HA -0.178 4.141 4.320 -0.000 0.000 0.261 302 A C -0.399 177.413 177.584 0.380 0.000 1.351 302 A CA 1.274 53.442 52.037 0.220 0.000 0.904 302 A CB -1.767 17.150 19.000 -0.139 0.000 1.076 302 A HN 0.365 nan 8.150 nan 0.000 0.729 303 D N -0.680 119.928 120.400 0.347 0.000 2.225 303 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 303 D C 0.656 177.161 176.300 0.343 0.000 1.052 303 D CA -0.343 53.838 54.000 0.303 0.000 0.909 303 D CB 0.835 41.720 40.800 0.143 0.000 1.186 303 D HN 0.555 nan 8.370 nan 0.000 0.431 304 R N 1.162 121.700 120.500 0.064 0.000 2.291 304 R HA 0.317 4.657 4.340 -0.000 0.000 0.333 304 R C 0.462 176.623 176.300 -0.232 0.000 1.082 304 R CA -0.224 55.641 56.100 -0.391 0.000 0.948 304 R CB 0.411 30.243 30.300 -0.781 0.000 1.009 304 R HN 0.433 nan 8.270 nan 0.000 0.460 305 A N 3.841 126.560 122.820 -0.168 0.000 1.872 305 A HA 0.202 4.521 4.320 -0.000 0.000 0.214 305 A C 0.979 178.462 177.584 -0.168 0.000 1.187 305 A CA 1.282 53.249 52.037 -0.116 0.000 0.614 305 A CB -0.160 18.811 19.000 -0.049 0.000 0.826 305 A HN 0.801 nan 8.150 nan 0.000 0.442 306 G N -2.881 105.776 108.800 -0.238 0.000 2.721 306 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 306 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 306 G C -1.727 172.985 174.900 -0.313 0.000 1.383 306 G CA -0.034 44.922 45.100 -0.240 0.000 0.788 306 G HN 0.469 nan 8.290 nan 0.000 0.500 307 V N 0.177 119.928 119.914 -0.272 0.000 2.709 307 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 307 V C -0.549 175.358 176.094 -0.312 0.000 1.062 307 V CA -0.625 61.498 62.300 -0.296 0.000 0.901 307 V CB 1.736 33.410 31.823 -0.249 0.000 1.003 307 V HN 0.635 nan 8.190 nan 0.000 0.425 308 L N 3.752 124.717 121.223 -0.429 0.000 2.324 308 L HA 0.810 5.150 4.340 -0.000 0.000 0.274 308 L C 0.175 176.818 176.870 -0.378 0.000 1.012 308 L CA -0.565 53.837 54.840 -0.730 0.000 0.859 308 L CB 1.397 42.489 42.059 -1.612 0.000 1.224 308 L HN 0.693 nan 8.230 nan 0.000 0.429 309 A N 1.844 124.641 122.820 -0.039 0.000 2.249 309 A HA 0.760 5.080 4.320 -0.000 0.000 0.314 309 A C 0.752 178.521 177.584 0.307 0.000 1.290 309 A CA 0.161 52.260 52.037 0.103 0.000 0.893 309 A CB 0.912 19.945 19.000 0.055 0.000 1.165 309 A HN 0.902 nan 8.150 nan 0.000 0.530 310 G N 1.145 110.103 108.800 0.262 0.000 2.540 310 G HA2 0.171 4.131 3.960 -0.000 0.000 0.163 310 G HA3 0.171 4.131 3.960 -0.000 0.000 0.163 310 G C 0.201 175.093 174.900 -0.014 0.000 1.501 310 G CA -0.151 45.015 45.100 0.110 0.000 0.715 310 G HN 0.663 nan 8.290 nan 0.000 1.086 311 H N 0.761 119.971 119.070 0.233 0.000 2.505 311 H HA 0.395 4.951 4.556 -0.000 0.000 0.351 311 H C -0.334 175.061 175.328 0.112 0.000 1.151 311 H CA -0.044 56.096 56.048 0.154 0.000 1.339 311 H CB 1.839 31.705 29.762 0.174 0.000 1.483 311 H HN 0.066 nan 8.280 nan 0.000 0.558 312 D N -0.049 120.442 120.400 0.152 0.000 2.342 312 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 312 D C 0.051 176.018 176.300 -0.556 0.000 1.101 312 D CA 0.259 54.240 54.000 -0.032 0.000 0.837 312 D CB 0.534 41.353 40.800 0.031 0.000 0.938 312 D HN 0.269 nan 8.370 nan 0.000 0.508 313 N N 0.002 118.313 118.700 -0.648 0.000 2.927 313 N HA 0.158 4.897 4.740 -0.000 0.000 0.248 313 N C -1.155 174.095 175.510 -0.433 0.000 1.443 313 N CA -0.781 51.668 53.050 -1.001 0.000 0.870 313 N CB 1.674 40.000 38.487 -0.270 0.000 1.444 313 N HN -0.113 nan 8.380 nan 0.000 0.519 314 R N 0.611 120.964 120.500 -0.245 0.000 2.478 314 R HA -0.069 4.271 4.340 -0.000 0.000 0.277 314 R C -0.788 175.433 176.300 -0.131 0.000 0.913 314 R CA 0.373 56.393 56.100 -0.132 0.000 1.125 314 R CB -0.034 29.771 30.300 -0.826 0.000 0.863 314 R HN 0.213 nan 8.270 nan 0.000 0.426 315 V N 6.013 125.941 119.914 0.024 0.000 2.370 315 V HA -0.029 4.090 4.120 -0.000 0.000 0.257 315 V C 1.622 177.684 176.094 -0.053 0.000 1.064 315 V CA 0.786 63.110 62.300 0.040 0.000 0.975 315 V CB 0.638 32.572 31.823 0.185 0.000 1.067 315 V HN 0.999 nan 8.190 nan 0.000 0.485 316 S N 3.981 119.629 115.700 -0.087 0.000 2.406 316 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 316 S C 0.754 175.382 174.600 0.046 0.000 1.020 316 S CA 0.609 58.791 58.200 -0.030 0.000 0.965 316 S CB -0.156 63.121 63.200 0.128 0.000 0.798 316 S HN 0.999 nan 8.310 nan 0.000 0.488 317 C N -0.652 118.689 119.300 0.067 0.000 3.295 317 C HA 0.898 5.358 4.460 -0.000 0.000 0.341 317 C C -1.369 173.696 174.990 0.124 0.000 1.418 317 C CA -0.741 58.334 59.018 0.096 0.000 1.240 317 C CB 0.795 28.603 27.740 0.113 0.000 1.562 317 C HN 1.001 nan 8.230 nan 0.000 0.457 318 L N -1.417 119.894 121.223 0.148 0.000 3.176 318 L HA 1.035 5.375 4.340 -0.000 0.000 0.294 318 L C -0.591 176.416 176.870 0.229 0.000 0.981 318 L CA 0.073 55.025 54.840 0.187 0.000 1.015 318 L CB 0.694 42.840 42.059 0.146 0.000 1.591 318 L HN 2.573 nan 8.230 nan 0.000 0.371 319 G N -0.151 108.815 108.800 0.277 0.000 2.169 319 G HA2 0.575 4.535 3.960 -0.000 0.000 0.286 319 G HA3 0.575 4.535 3.960 -0.000 0.000 0.286 319 G C -1.724 173.381 174.900 0.341 0.000 1.742 319 G CA -0.079 45.227 45.100 0.344 0.000 0.904 319 G HN 0.875 nan 8.290 nan 0.000 0.735 320 V N 1.676 121.666 119.914 0.126 0.000 2.743 320 V HA 0.702 4.822 4.120 -0.000 0.000 0.301 320 V C 1.252 177.143 176.094 -0.339 0.000 1.057 320 V CA 0.037 62.287 62.300 -0.084 0.000 1.006 320 V CB 1.724 33.530 31.823 -0.028 0.000 1.024 320 V HN 1.117 nan 8.190 nan 0.000 0.473 321 T N -0.378 113.808 114.554 -0.614 0.000 2.913 321 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 321 T C 0.727 175.248 174.700 -0.298 0.000 1.029 321 T CA -0.484 61.201 62.100 -0.692 0.000 1.104 321 T CB 0.764 69.167 68.868 -0.774 0.000 0.964 321 T HN 0.613 nan 8.240 nan 0.000 0.532 322 D N 1.229 121.511 120.400 -0.197 0.000 2.172 322 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 322 D C 1.610 177.857 176.300 -0.088 0.000 0.999 322 D CA 1.772 55.717 54.000 -0.091 0.000 0.856 322 D CB -0.090 40.681 40.800 -0.047 0.000 0.934 322 D HN 0.878 nan 8.370 nan 0.000 0.453 323 D N -1.935 118.400 120.400 -0.108 0.000 2.349 323 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 323 D C 1.449 177.697 176.300 -0.087 0.000 1.063 323 D CA 0.738 54.694 54.000 -0.075 0.000 0.847 323 D CB -0.039 40.731 40.800 -0.050 0.000 0.933 323 D HN 0.233 nan 8.370 nan 0.000 0.513 324 G N 0.702 109.427 108.800 -0.125 0.000 2.179 324 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 324 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 324 G C 1.054 175.890 174.900 -0.106 0.000 0.977 324 G CA 0.460 45.497 45.100 -0.105 0.000 0.641 324 G HN 0.237 nan 8.290 nan 0.000 0.533 325 M N 0.067 119.589 119.600 -0.130 0.000 2.374 325 M HA 0.417 4.897 4.480 -0.000 0.000 0.264 325 M C 1.268 177.512 176.300 -0.094 0.000 1.067 325 M CA 1.796 57.036 55.300 -0.100 0.000 1.103 325 M CB -0.834 31.712 32.600 -0.091 0.000 1.402 325 M HN 1.352 nan 8.290 nan 0.000 0.444 326 A N -1.018 121.714 122.820 -0.146 0.000 2.544 326 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 326 A C -1.424 176.093 177.584 -0.113 0.000 1.055 326 A CA -0.766 51.219 52.037 -0.087 0.000 0.651 326 A CB 1.053 20.024 19.000 -0.049 0.000 1.296 326 A HN -0.093 nan 8.150 nan 0.000 0.431 327 V N 0.626 120.597 119.914 0.096 0.000 2.531 327 V HA 0.728 4.848 4.120 -0.000 0.000 0.301 327 V C 0.457 176.815 176.094 0.441 0.000 1.034 327 V CA -0.025 62.387 62.300 0.187 0.000 0.865 327 V CB 1.376 33.272 31.823 0.122 0.000 0.995 327 V HN 1.718 nan 8.190 nan 0.000 0.424 328 A N 3.391 126.581 122.820 0.617 0.000 2.303 328 A HA 0.907 5.227 4.320 -0.000 0.000 0.317 328 A C 0.214 178.043 177.584 0.408 0.000 1.149 328 A CA -0.283 52.083 52.037 0.547 0.000 0.822 328 A CB 1.192 20.457 19.000 0.443 0.000 1.131 328 A HN 1.002 nan 8.150 nan 0.000 0.493 329 T N -0.600 114.204 114.554 0.417 0.000 2.876 329 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 329 T C 0.029 174.911 174.700 0.304 0.000 1.014 329 T CA -0.019 62.310 62.100 0.383 0.000 0.986 329 T CB 1.594 70.788 68.868 0.542 0.000 1.021 329 T HN 1.267 nan 8.240 nan 0.000 0.458 330 G N 0.590 109.481 108.800 0.152 0.000 2.441 330 G HA2 0.663 4.623 3.960 -0.000 0.000 0.334 330 G HA3 0.663 4.623 3.960 -0.000 0.000 0.334 330 G C -0.683 174.138 174.900 -0.131 0.000 1.161 330 G CA -0.563 44.542 45.100 0.009 0.000 0.935 330 G HN 1.276 nan 8.290 nan 0.000 0.488 331 S N -0.464 115.086 115.700 -0.251 0.000 2.596 331 S HA 0.328 4.798 4.470 -0.000 0.000 0.270 331 S C -0.014 174.584 174.600 -0.003 0.000 1.155 331 S CA -0.649 57.413 58.200 -0.229 0.000 0.827 331 S CB 0.716 63.527 63.200 -0.649 0.000 1.130 331 S HN 0.494 nan 8.310 nan 0.000 0.467 332 W N 2.001 123.169 121.300 -0.220 0.000 2.341 332 W HA -0.030 4.630 4.660 -0.000 0.000 0.283 332 W C 1.786 178.180 176.519 -0.209 0.000 1.215 332 W CA 1.624 58.839 57.345 -0.217 0.000 1.211 332 W CB -0.861 28.511 29.460 -0.147 0.000 1.131 332 W HN 0.951 nan 8.180 nan 0.000 0.552 333 D N -0.769 119.654 120.400 0.038 0.000 2.392 333 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 333 D C 1.444 177.703 176.300 -0.068 0.000 1.003 333 D CA 1.487 55.525 54.000 0.063 0.000 0.917 333 D CB -0.486 40.437 40.800 0.204 0.000 0.890 333 D HN 0.129 nan 8.370 nan 0.000 0.532 334 S N -2.379 113.212 115.700 -0.181 0.000 2.319 334 S HA -0.199 4.270 4.470 -0.000 0.000 0.253 334 S C -0.226 174.124 174.600 -0.417 0.000 1.235 334 S CA 0.236 58.214 58.200 -0.370 0.000 1.388 334 S CB -2.536 60.344 63.200 -0.534 0.000 1.723 334 S HN 0.262 nan 8.310 nan 0.000 0.611 335 F N 1.917 121.853 119.950 -0.022 0.000 2.421 335 F HA 0.756 5.283 4.527 -0.000 0.000 0.337 335 F C 0.445 176.231 175.800 -0.024 0.000 1.105 335 F CA -0.985 57.019 58.000 0.007 0.000 1.049 335 F CB 1.079 40.108 39.000 0.049 0.000 1.139 335 F HN 0.128 nan 8.300 nan 0.000 0.479 336 L N 3.112 124.375 121.223 0.066 0.000 2.357 336 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 336 L C -0.446 176.456 176.870 0.053 0.000 1.080 336 L CA -0.203 54.643 54.840 0.010 0.000 0.803 336 L CB 1.196 43.090 42.059 -0.273 0.000 1.174 336 L HN 0.568 nan 8.230 nan 0.000 0.443 337 K N 2.569 123.049 120.400 0.133 0.000 2.468 337 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 337 K C -1.361 175.220 176.600 -0.031 0.000 0.932 337 K CA -0.588 55.651 56.287 -0.081 0.000 0.794 337 K CB 1.887 34.214 32.500 -0.289 0.000 1.241 337 K HN 0.245 nan 8.250 nan 0.000 0.428 338 I N 1.949 122.444 120.570 -0.126 0.000 2.577 338 I HA 0.469 4.639 4.170 -0.000 0.000 0.305 338 I C -0.771 175.334 176.117 -0.019 0.000 0.986 338 I CA -0.808 60.562 61.300 0.117 0.000 1.189 338 I CB 0.953 39.042 38.000 0.149 0.000 1.355 338 I HN 0.590 nan 8.210 nan 0.000 0.476 339 W N 3.626 124.964 121.300 0.063 0.000 3.107 339 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 339 W C -0.096 176.427 176.519 0.007 0.000 1.204 339 W CA -0.370 56.985 57.345 0.018 0.000 1.184 339 W CB 1.025 30.487 29.460 0.003 0.000 1.421 339 W HN 0.359 nan 8.180 nan 0.000 0.544 340 N N 0.000 118.839 118.700 0.232 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.116 53.050 0.110 0.000 0.885 340 N CB 0.000 38.520 38.487 0.056 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667