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 2nqr_1_A DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMDGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI RRRGENISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFGG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.866 176.870 -0.007 0.000 1.165 7 L CA 0.000 54.853 54.840 0.021 0.000 0.813 7 L CB 0.000 42.081 42.059 0.037 0.000 0.961 8 M N 1.302 120.891 119.600 -0.018 0.000 2.146 8 M HA 0.311 4.796 4.480 0.008 0.000 0.352 8 M C 0.222 176.471 176.300 -0.085 0.000 1.343 8 M CA 0.141 55.386 55.300 -0.091 0.000 1.115 8 M CB 1.195 33.681 32.600 -0.190 0.000 1.657 8 M HN 0.248 nan 8.290 nan 0.000 0.471 9 S N 3.747 119.390 115.700 -0.095 0.000 2.573 9 S HA -0.030 4.445 4.470 0.008 0.000 0.297 9 S C 1.280 175.815 174.600 -0.108 0.000 1.280 9 S CA -0.246 57.904 58.200 -0.084 0.000 1.061 9 S CB 0.341 63.488 63.200 -0.089 0.000 0.812 9 S HN 0.864 nan 8.310 nan 0.000 0.500 10 L N 3.378 124.564 121.223 -0.061 0.000 2.042 10 L HA -0.163 4.182 4.340 0.008 0.000 0.210 10 L C 2.071 178.876 176.870 -0.107 0.000 1.076 10 L CA 1.836 56.635 54.840 -0.067 0.000 0.749 10 L CB -0.480 41.587 42.059 0.013 0.000 0.893 10 L HN 0.757 nan 8.230 nan 0.000 0.432 11 D N -0.684 119.665 120.400 -0.086 0.000 2.116 11 D HA -0.189 4.456 4.640 0.008 0.000 0.193 11 D C 1.971 178.188 176.300 -0.138 0.000 0.998 11 D CA 2.026 55.968 54.000 -0.096 0.000 0.836 11 D CB 0.081 40.837 40.800 -0.073 0.000 0.951 11 D HN 0.335 nan 8.370 nan 0.000 0.449 12 T N 0.451 114.907 114.554 -0.162 0.000 2.788 12 T HA -0.076 4.279 4.350 0.008 0.000 0.268 12 T C 1.924 176.435 174.700 -0.315 0.000 1.044 12 T CA 1.376 63.354 62.100 -0.204 0.000 1.139 12 T CB -0.197 68.549 68.868 -0.203 0.000 0.867 12 T HN 0.203 nan 8.240 nan 0.000 0.454 13 A N 1.273 123.856 122.820 -0.395 0.000 1.873 13 A HA 0.068 4.393 4.320 0.008 0.000 0.215 13 A C 2.310 179.703 177.584 -0.319 0.000 1.186 13 A CA 0.972 52.663 52.037 -0.576 0.000 0.616 13 A CB -0.904 17.830 19.000 -0.443 0.000 0.823 13 A HN 0.430 nan 8.150 nan 0.000 0.442 14 L N -0.228 120.857 121.223 -0.230 0.000 1.989 14 L HA -0.274 4.071 4.340 0.008 0.000 0.211 14 L C 2.355 179.115 176.870 -0.184 0.000 1.071 14 L CA 2.231 56.952 54.840 -0.199 0.000 0.749 14 L CB -0.712 41.249 42.059 -0.164 0.000 0.890 14 L HN 0.561 nan 8.230 nan 0.000 0.431 15 N N -0.885 117.720 118.700 -0.157 0.000 2.094 15 N HA -0.250 4.495 4.740 0.008 0.000 0.191 15 N C 1.763 177.203 175.510 -0.115 0.000 1.023 15 N CA 1.181 54.157 53.050 -0.124 0.000 0.857 15 N CB -0.017 38.407 38.487 -0.104 0.000 1.013 15 N HN 0.299 nan 8.380 nan 0.000 0.426 16 E N 1.035 121.156 120.200 -0.133 0.000 2.038 16 E HA -0.196 4.159 4.350 0.008 0.000 0.195 16 E C 2.023 178.594 176.600 -0.049 0.000 1.000 16 E CA 1.254 57.622 56.400 -0.052 0.000 0.803 16 E CB -0.096 29.576 29.700 -0.046 0.000 0.750 16 E HN 0.418 nan 8.360 nan 0.000 0.448 17 M N 0.115 119.602 119.600 -0.189 0.000 2.108 17 M HA -0.201 4.284 4.480 0.008 0.000 0.261 17 M C 2.468 178.585 176.300 -0.306 0.000 1.066 17 M CA 1.380 56.392 55.300 -0.480 0.000 1.107 17 M CB -0.312 31.855 32.600 -0.721 0.000 1.356 17 M HN 0.077 nan 8.290 nan 0.000 0.406 18 L N -0.471 120.620 121.223 -0.220 0.000 2.109 18 L HA -0.127 4.218 4.340 0.008 0.000 0.207 18 L C 2.791 179.589 176.870 -0.120 0.000 1.086 18 L CA 1.281 56.018 54.840 -0.172 0.000 0.760 18 L CB -0.789 41.188 42.059 -0.137 0.000 0.910 18 L HN 0.404 nan 8.230 nan 0.000 0.437 19 S N -0.356 115.294 115.700 -0.084 0.000 2.442 19 S HA -0.137 4.337 4.470 0.008 0.000 0.236 19 S C 2.066 176.660 174.600 -0.010 0.000 1.007 19 S CA 0.566 58.745 58.200 -0.035 0.000 0.965 19 S CB -0.268 62.924 63.200 -0.013 0.000 0.773 19 S HN 0.331 nan 8.310 nan 0.000 0.504 20 R N 0.513 120.987 120.500 -0.043 0.000 2.153 20 R HA 0.311 4.655 4.340 0.008 0.000 0.218 20 R C 0.420 176.721 176.300 0.001 0.000 1.072 20 R CA 0.246 56.345 56.100 -0.003 0.000 0.990 20 R CB -0.784 29.453 30.300 -0.104 0.000 0.889 20 R HN 0.378 nan 8.270 nan 0.000 0.452 21 V N 1.602 121.434 119.914 -0.137 0.000 2.539 21 V HA 0.194 4.319 4.120 0.008 0.000 0.292 21 V C -0.094 176.030 176.094 0.050 0.000 1.045 21 V CA -0.166 62.070 62.300 -0.106 0.000 0.945 21 V CB 2.027 33.645 31.823 -0.342 0.000 0.993 21 V HN 0.111 nan 8.190 nan 0.000 0.464 22 T N 7.189 121.833 114.554 0.150 0.000 2.779 22 T HA 0.452 4.807 4.350 0.008 0.000 0.280 22 T C -2.615 172.139 174.700 0.091 0.000 0.987 22 T CA -1.023 61.143 62.100 0.110 0.000 0.966 22 T CB 1.579 70.527 68.868 0.132 0.000 0.933 22 T HN 0.473 nan 8.240 nan 0.000 0.442 23 P HA 0.159 nan 4.420 nan 0.000 0.268 23 P C -0.372 176.958 177.300 0.051 0.000 1.205 23 P CA -0.732 62.392 63.100 0.041 0.000 0.771 23 P CB 0.345 32.057 31.700 0.019 0.000 0.858 24 L N 2.878 124.131 121.223 0.050 0.000 2.485 24 L HA 0.051 4.396 4.340 0.008 0.000 0.275 24 L C 1.728 178.617 176.870 0.032 0.000 1.207 24 L CA 1.211 56.078 54.840 0.046 0.000 0.855 24 L CB -0.462 41.623 42.059 0.042 0.000 1.114 24 L HN 0.582 nan 8.230 nan 0.000 0.485 25 T N -1.157 113.414 114.554 0.030 0.000 2.959 25 T HA 0.365 4.720 4.350 0.008 0.000 0.254 25 T C 0.696 175.407 174.700 0.020 0.000 1.003 25 T CA 0.253 62.366 62.100 0.023 0.000 0.950 25 T CB 0.110 68.992 68.868 0.023 0.000 1.090 25 T HN 0.582 nan 8.240 nan 0.000 0.503 26 A N 2.637 125.470 122.820 0.022 0.000 2.540 26 A HA 0.480 4.805 4.320 0.008 0.000 0.239 26 A C 0.366 177.959 177.584 0.016 0.000 1.061 26 A CA -0.314 51.734 52.037 0.018 0.000 0.758 26 A CB -0.062 18.950 19.000 0.020 0.000 0.991 26 A HN 0.752 nan 8.150 nan 0.000 0.502 27 Q N 1.141 120.949 119.800 0.014 0.000 2.458 27 Q HA 0.752 5.096 4.340 0.008 0.000 0.282 27 Q C -1.057 174.950 176.000 0.011 0.000 1.106 27 Q CA -0.916 54.894 55.803 0.012 0.000 0.814 27 Q CB 1.863 30.608 28.738 0.011 0.000 1.425 27 Q HN 0.809 nan 8.270 nan 0.000 0.437 28 E N 0.054 120.261 120.200 0.010 0.000 2.352 28 E HA 0.450 4.805 4.350 0.008 0.000 0.280 28 E C -1.368 175.238 176.600 0.010 0.000 0.930 28 E CA -0.887 55.519 56.400 0.011 0.000 0.765 28 E CB 2.062 31.768 29.700 0.011 0.000 1.219 28 E HN 0.446 nan 8.360 nan 0.000 0.434 29 T N 3.038 117.599 114.554 0.011 0.000 2.767 29 T HA 0.507 4.862 4.350 0.008 0.000 0.288 29 T C -0.454 174.254 174.700 0.012 0.000 0.963 29 T CA -0.393 61.714 62.100 0.012 0.000 1.019 29 T CB 0.248 69.123 68.868 0.013 0.000 0.923 29 T HN 0.314 nan 8.240 nan 0.000 0.468 30 L N 4.850 126.080 121.223 0.012 0.000 2.371 30 L HA 0.528 4.873 4.340 0.008 0.000 0.262 30 L C -2.402 174.477 176.870 0.015 0.000 1.006 30 L CA -2.894 51.954 54.840 0.014 0.000 0.818 30 L CB 2.381 44.448 42.059 0.014 0.000 1.354 30 L HN 0.354 nan 8.230 nan 0.000 0.415 31 P HA 0.098 nan 4.420 nan 0.000 0.269 31 P C 0.803 178.116 177.300 0.022 0.000 1.209 31 P CA -0.202 62.910 63.100 0.020 0.000 0.776 31 P CB 0.639 32.350 31.700 0.020 0.000 0.876 32 L N 2.282 123.519 121.223 0.023 0.000 2.079 32 L HA -0.161 4.184 4.340 0.008 0.000 0.210 32 L C 2.343 179.234 176.870 0.035 0.000 1.081 32 L CA 1.389 56.244 54.840 0.024 0.000 0.752 32 L CB -0.808 41.267 42.059 0.027 0.000 0.896 32 L HN 0.241 nan 8.230 nan 0.000 0.433 33 V N -0.228 119.708 119.914 0.037 0.000 2.867 33 V HA -0.241 3.884 4.120 0.008 0.000 0.260 33 V C 1.866 177.992 176.094 0.053 0.000 1.099 33 V CA 1.612 63.938 62.300 0.045 0.000 1.122 33 V CB -0.257 31.586 31.823 0.033 0.000 0.708 33 V HN 0.553 nan 8.190 nan 0.000 0.490 34 Q N -2.305 117.522 119.800 0.045 0.000 2.198 34 Q HA 0.133 4.478 4.340 0.008 0.000 0.209 34 Q C 1.414 177.447 176.000 0.054 0.000 0.848 34 Q CA 0.086 55.918 55.803 0.048 0.000 0.974 34 Q CB 0.425 29.182 28.738 0.032 0.000 1.115 34 Q HN 0.622 nan 8.270 nan 0.000 0.494 35 C N 0.448 119.781 119.300 0.055 0.000 2.855 35 C HA 0.220 4.685 4.460 0.008 0.000 0.279 35 C C 0.579 175.580 174.990 0.018 0.000 1.270 35 C CA -0.776 58.255 59.018 0.022 0.000 1.702 35 C CB -1.227 26.505 27.740 -0.013 0.000 1.949 35 C HN 0.428 nan 8.230 nan 0.000 0.618 36 F N 1.484 121.419 119.950 -0.024 0.000 2.590 36 F HA 0.411 4.943 4.527 0.008 0.000 0.389 36 F C 1.401 177.184 175.800 -0.028 0.000 1.049 36 F CA 1.893 59.875 58.000 -0.029 0.000 1.199 36 F CB 0.367 39.354 39.000 -0.022 0.000 1.058 36 F HN 0.458 nan 8.300 nan 0.000 0.556 37 G N 3.857 112.334 108.800 -0.539 0.000 2.184 37 G HA2 -0.272 3.693 3.960 0.008 0.000 0.264 37 G HA3 -0.272 3.693 3.960 0.008 0.000 0.264 37 G C 0.410 175.229 174.900 -0.135 0.000 0.975 37 G CA -0.193 44.748 45.100 -0.265 0.000 0.642 37 G HN 0.600 nan 8.290 nan 0.000 0.536 38 R N 0.059 120.486 120.500 -0.121 0.000 2.531 38 R HA 0.468 4.813 4.340 0.008 0.000 0.273 38 R C 0.682 176.925 176.300 -0.096 0.000 1.070 38 R CA -0.941 55.115 56.100 -0.075 0.000 1.112 38 R CB 0.388 30.660 30.300 -0.045 0.000 1.049 38 R HN 0.183 nan 8.270 nan 0.000 0.508 39 I N 3.618 124.150 120.570 -0.063 0.000 2.322 39 I HA 0.052 4.227 4.170 0.008 0.000 0.292 39 I C 0.523 176.614 176.117 -0.044 0.000 1.060 39 I CA -1.332 59.933 61.300 -0.059 0.000 1.309 39 I CB -0.100 37.876 38.000 -0.039 0.000 1.415 39 I HN 0.304 nan 8.210 nan 0.000 0.492 40 L N 6.671 127.862 121.223 -0.054 0.000 2.667 40 L HA -0.014 4.331 4.340 0.008 0.000 0.278 40 L C 1.288 178.154 176.870 -0.008 0.000 1.217 40 L CA 0.640 55.463 54.840 -0.029 0.000 0.935 40 L CB 0.616 42.660 42.059 -0.026 0.000 1.193 40 L HN 0.757 nan 8.230 nan 0.000 0.493 41 A N 3.020 125.840 122.820 0.001 0.000 2.095 41 A HA 0.294 4.619 4.320 0.008 0.000 0.212 41 A C 0.878 178.470 177.584 0.015 0.000 1.162 41 A CA 0.616 52.657 52.037 0.007 0.000 0.753 41 A CB -0.019 18.986 19.000 0.008 0.000 0.840 41 A HN 0.671 nan 8.150 nan 0.000 0.468 42 S N 0.550 116.262 115.700 0.021 0.000 2.569 42 S HA 0.409 4.884 4.470 0.008 0.000 0.280 42 S C -1.620 173.003 174.600 0.038 0.000 1.111 42 S CA -0.914 57.301 58.200 0.025 0.000 0.887 42 S CB 1.309 64.523 63.200 0.023 0.000 1.095 42 S HN 0.367 nan 8.310 nan 0.000 0.476 43 D N 1.577 121.998 120.400 0.036 0.000 2.488 43 D HA 0.126 4.771 4.640 0.008 0.000 0.238 43 D C -0.248 176.082 176.300 0.051 0.000 1.138 43 D CA 0.203 54.231 54.000 0.046 0.000 0.873 43 D CB 0.537 41.354 40.800 0.028 0.000 1.183 43 D HN 0.114 nan 8.370 nan 0.000 0.458 44 V N 3.022 122.982 119.914 0.077 0.000 2.406 44 V HA 0.144 4.269 4.120 0.008 0.000 0.272 44 V C 0.369 176.474 176.094 0.018 0.000 1.043 44 V CA -0.517 61.827 62.300 0.073 0.000 0.915 44 V CB 1.521 33.440 31.823 0.161 0.000 0.988 44 V HN 0.231 nan 8.190 nan 0.000 0.466 45 V N 4.352 124.272 119.914 0.010 0.000 2.459 45 V HA 0.326 4.451 4.120 0.008 0.000 0.295 45 V C 0.439 176.526 176.094 -0.011 0.000 1.029 45 V CA -0.397 61.897 62.300 -0.011 0.000 0.874 45 V CB 2.054 33.874 31.823 -0.005 0.000 0.985 45 V HN 0.844 nan 8.190 nan 0.000 0.438 46 S N 6.719 122.402 115.700 -0.028 0.000 2.481 46 S HA 0.208 4.683 4.470 0.008 0.000 0.282 46 S C -1.114 173.481 174.600 -0.009 0.000 1.243 46 S CA -0.924 57.263 58.200 -0.021 0.000 1.078 46 S CB 0.811 63.989 63.200 -0.037 0.000 0.916 46 S HN 0.693 nan 8.310 nan 0.000 0.495 47 P HA 0.120 nan 4.420 nan 0.000 0.236 47 P C -0.478 176.827 177.300 0.008 0.000 1.177 47 P CA 0.325 63.429 63.100 0.007 0.000 0.773 47 P CB -0.173 31.535 31.700 0.013 0.000 0.878 48 L N -4.026 117.200 121.223 0.005 0.000 2.409 48 L HA 0.647 4.992 4.340 0.008 0.000 0.255 48 L C -0.853 176.016 176.870 -0.001 0.000 1.027 48 L CA -1.427 53.419 54.840 0.010 0.000 0.834 48 L CB -0.104 41.968 42.059 0.022 0.000 1.426 48 L HN -0.397 nan 8.230 nan 0.000 0.411 49 D N 1.070 121.472 120.400 0.002 0.000 2.351 49 D HA 0.422 5.067 4.640 0.008 0.000 0.251 49 D C -0.575 175.705 176.300 -0.032 0.000 1.137 49 D CA 0.151 54.142 54.000 -0.014 0.000 0.879 49 D CB 2.030 42.826 40.800 -0.007 0.000 1.181 49 D HN 0.410 nan 8.370 nan 0.000 0.448 50 V N 4.804 124.689 119.914 -0.048 0.000 2.409 50 V HA 0.276 4.401 4.120 0.008 0.000 0.291 50 V C -2.027 174.013 176.094 -0.091 0.000 1.020 50 V CA -1.674 60.583 62.300 -0.072 0.000 0.848 50 V CB 1.734 33.526 31.823 -0.051 0.000 0.990 50 V HN 0.406 nan 8.190 nan 0.000 0.430 51 P HA 0.147 nan 4.420 nan 0.000 0.272 51 P C 0.954 178.111 177.300 -0.238 0.000 1.240 51 P CA -0.002 62.949 63.100 -0.248 0.000 0.791 51 P CB 1.058 32.535 31.700 -0.372 0.000 0.978 52 G N 0.003 108.623 108.800 -0.300 0.000 2.650 52 G HA2 0.155 4.120 3.960 0.008 0.000 0.214 52 G HA3 0.155 4.120 3.960 0.008 0.000 0.214 52 G C -0.037 174.912 174.900 0.080 0.000 1.136 52 G CA 0.241 45.316 45.100 -0.041 0.000 0.789 52 G HN 0.611 nan 8.290 nan 0.000 0.536 53 F N -2.244 117.719 119.950 0.022 0.000 2.703 53 F HA 0.478 5.010 4.527 0.008 0.000 0.308 53 F C -1.717 174.097 175.800 0.024 0.000 1.126 53 F CA -2.327 55.689 58.000 0.026 0.000 0.959 53 F CB 0.351 39.370 39.000 0.032 0.000 1.297 53 F HN -0.302 nan 8.300 nan 0.000 0.441 54 D N 2.219 122.754 120.400 0.224 0.000 2.450 54 D HA 0.282 4.927 4.640 0.008 0.000 0.247 54 D C -0.508 175.934 176.300 0.236 0.000 1.162 54 D CA 0.835 54.921 54.000 0.142 0.000 0.879 54 D CB 0.424 41.300 40.800 0.127 0.000 1.163 54 D HN 0.788 nan 8.370 nan 0.000 0.472 55 N N -0.935 117.835 118.700 0.118 0.000 2.525 55 N HA 0.341 5.085 4.740 0.008 0.000 0.270 55 N C -1.092 174.462 175.510 0.073 0.000 1.321 55 N CA -0.994 52.150 53.050 0.157 0.000 0.797 55 N CB 1.382 39.975 38.487 0.178 0.000 1.529 55 N HN 0.048 nan 8.380 nan 0.000 0.491 56 S N -0.626 115.115 115.700 0.068 0.000 2.531 56 S HA 0.405 4.880 4.470 0.008 0.000 0.279 56 S C 0.910 175.522 174.600 0.019 0.000 1.305 56 S CA -0.145 58.073 58.200 0.030 0.000 1.058 56 S CB 0.018 63.220 63.200 0.003 0.000 0.899 56 S HN 0.734 nan 8.310 nan 0.000 0.493 57 A N 5.754 128.581 122.820 0.012 0.000 2.218 57 A HA 0.342 4.667 4.320 0.008 0.000 0.209 57 A C 0.598 178.185 177.584 0.005 0.000 1.168 57 A CA 0.468 52.509 52.037 0.007 0.000 0.804 57 A CB -0.064 18.940 19.000 0.007 0.000 0.834 57 A HN 0.752 nan 8.150 nan 0.000 0.482 58 M N -0.334 119.267 119.600 0.000 0.000 2.575 58 M HA 0.305 4.790 4.480 0.008 0.000 0.284 58 M C -1.956 174.322 176.300 -0.036 0.000 1.253 58 M CA -0.879 54.416 55.300 -0.009 0.000 0.861 58 M CB 1.339 33.941 32.600 0.003 0.000 1.733 58 M HN -0.093 nan 8.290 nan 0.000 0.462 59 D N 1.624 121.994 120.400 -0.050 0.000 2.371 59 D HA 0.573 5.217 4.640 0.008 0.000 0.256 59 D C 0.568 176.793 176.300 -0.124 0.000 1.193 59 D CA 0.860 54.800 54.000 -0.101 0.000 0.881 59 D CB 0.979 41.727 40.800 -0.086 0.000 1.143 59 D HN 0.831 nan 8.370 nan 0.000 0.473 60 G N 1.043 109.702 108.800 -0.235 0.000 2.623 60 G HA2 0.237 4.202 3.960 0.008 0.000 0.085 60 G HA3 0.237 4.202 3.960 0.008 0.000 0.085 60 G C -1.703 172.831 174.900 -0.611 0.000 1.116 60 G CA -0.588 44.342 45.100 -0.283 0.000 1.200 60 G HN 0.331 nan 8.290 nan 0.000 0.556 61 Y N 0.372 120.706 120.300 0.057 0.000 2.492 61 Y HA 0.722 5.277 4.550 0.008 0.000 0.346 61 Y C 0.300 176.214 175.900 0.024 0.000 0.997 61 Y CA -0.401 57.734 58.100 0.059 0.000 1.025 61 Y CB 2.466 41.082 38.460 0.259 0.000 1.263 61 Y HN 0.771 nan 8.280 nan 0.000 0.454 62 A N 2.640 125.508 122.820 0.080 0.000 2.274 62 A HA 0.785 5.109 4.320 0.008 0.000 0.309 62 A C -0.448 177.231 177.584 0.158 0.000 1.226 62 A CA -0.439 51.619 52.037 0.035 0.000 0.853 62 A CB 0.069 18.983 19.000 -0.144 0.000 1.146 62 A HN 0.856 nan 8.150 nan 0.000 0.518 63 V N 0.665 120.700 119.914 0.202 0.000 3.158 63 V HA 0.829 4.954 4.120 0.008 0.000 0.311 63 V C -0.426 175.777 176.094 0.183 0.000 1.181 63 V CA -1.312 61.106 62.300 0.196 0.000 1.054 63 V CB 1.711 33.409 31.823 -0.208 0.000 1.085 63 V HN 0.907 nan 8.190 nan 0.000 0.446 64 R N 0.347 120.850 120.500 0.006 0.000 2.732 64 R HA 0.656 5.001 4.340 0.008 0.000 0.278 64 R C 0.523 176.759 176.300 -0.106 0.000 0.976 64 R CA -0.734 55.304 56.100 -0.103 0.000 0.963 64 R CB 1.915 32.068 30.300 -0.246 0.000 1.150 64 R HN 0.736 nan 8.270 nan 0.000 0.478 65 L N 1.268 122.440 121.223 -0.085 0.000 2.217 65 L HA -0.033 4.312 4.340 0.008 0.000 0.211 65 L C 2.268 179.092 176.870 -0.076 0.000 1.107 65 L CA 1.289 56.084 54.840 -0.075 0.000 0.783 65 L CB -0.359 41.670 42.059 -0.050 0.000 0.919 65 L HN 0.822 nan 8.230 nan 0.000 0.442 66 A N 0.067 122.836 122.820 -0.084 0.000 1.933 66 A HA -0.211 4.114 4.320 0.008 0.000 0.218 66 A C 1.957 179.497 177.584 -0.073 0.000 1.175 66 A CA 1.896 53.889 52.037 -0.075 0.000 0.628 66 A CB -0.415 18.535 19.000 -0.083 0.000 0.814 66 A HN 0.355 nan 8.150 nan 0.000 0.444 67 D N 0.024 120.368 120.400 -0.093 0.000 2.149 67 D HA -0.086 4.559 4.640 0.008 0.000 0.201 67 D C 1.904 178.161 176.300 -0.070 0.000 0.972 67 D CA 0.767 54.721 54.000 -0.076 0.000 0.835 67 D CB -0.229 40.521 40.800 -0.082 0.000 0.966 67 D HN 0.345 nan 8.370 nan 0.000 0.476 68 I N 1.466 121.971 120.570 -0.108 0.000 2.226 68 I HA -0.187 3.988 4.170 0.008 0.000 0.245 68 I C 2.478 178.576 176.117 -0.031 0.000 1.100 68 I CA 0.682 61.924 61.300 -0.096 0.000 1.374 68 I CB -1.174 36.748 38.000 -0.130 0.000 1.057 68 I HN -0.117 nan 8.210 nan 0.000 0.413 69 A N 1.022 123.822 122.820 -0.035 0.000 2.019 69 A HA -0.184 4.141 4.320 0.008 0.000 0.219 69 A C 2.497 180.075 177.584 -0.010 0.000 1.164 69 A CA 1.889 53.915 52.037 -0.019 0.000 0.644 69 A CB -0.714 18.271 19.000 -0.025 0.000 0.805 69 A HN 0.575 nan 8.150 nan 0.000 0.449 70 S N -1.243 114.450 115.700 -0.012 0.000 2.419 70 S HA 0.180 4.655 4.470 0.008 0.000 0.233 70 S C 1.722 176.328 174.600 0.010 0.000 1.016 70 S CA 1.515 59.713 58.200 -0.003 0.000 0.974 70 S CB -0.803 62.394 63.200 -0.005 0.000 0.786 70 S HN 1.995 nan 8.310 nan 0.000 0.492 71 G N 0.053 108.866 108.800 0.021 0.000 2.162 71 G HA2 -0.217 3.748 3.960 0.008 0.000 0.260 71 G HA3 -0.217 3.748 3.960 0.008 0.000 0.260 71 G C -0.057 174.869 174.900 0.043 0.000 0.976 71 G CA 0.354 45.475 45.100 0.036 0.000 0.655 71 G HN 0.585 nan 8.290 nan 0.000 0.533 72 Q N 0.261 120.087 119.800 0.044 0.000 2.227 72 Q HA 0.467 4.812 4.340 0.008 0.000 0.245 72 Q C -2.367 173.670 176.000 0.062 0.000 0.926 72 Q CA -1.884 53.942 55.803 0.039 0.000 0.895 72 Q CB 1.105 29.859 28.738 0.027 0.000 1.230 72 Q HN 0.189 nan 8.270 nan 0.000 0.450 73 P HA 0.084 nan 4.420 nan 0.000 0.268 73 P C -0.739 176.597 177.300 0.060 0.000 1.204 73 P CA 0.250 63.367 63.100 0.028 0.000 0.768 73 P CB 0.327 32.018 31.700 -0.015 0.000 0.842 74 L N 5.852 127.141 121.223 0.110 0.000 2.265 74 L HA 0.414 4.759 4.340 0.008 0.000 0.289 74 L C -2.217 174.699 176.870 0.076 0.000 1.033 74 L CA -2.488 52.427 54.840 0.125 0.000 0.814 74 L CB 1.262 43.450 42.059 0.214 0.000 1.203 74 L HN 0.148 nan 8.230 nan 0.000 0.423 75 P HA 0.023 nan 4.420 nan 0.000 0.269 75 P C -0.426 176.909 177.300 0.058 0.000 1.215 75 P CA -0.295 62.830 63.100 0.041 0.000 0.780 75 P CB 0.710 32.435 31.700 0.042 0.000 0.898 76 V N 2.580 122.516 119.914 0.037 0.000 2.405 76 V HA 0.184 4.309 4.120 0.008 0.000 0.264 76 V C 1.426 177.513 176.094 -0.011 0.000 1.048 76 V CA 0.572 62.889 62.300 0.028 0.000 0.966 76 V CB -0.047 31.803 31.823 0.044 0.000 1.015 76 V HN 0.703 nan 8.190 nan 0.000 0.477 77 A N 4.010 126.803 122.820 -0.046 0.000 2.195 77 A HA 0.654 4.979 4.320 0.008 0.000 0.210 77 A C 1.061 178.530 177.584 -0.193 0.000 1.165 77 A CA 0.784 52.795 52.037 -0.043 0.000 0.806 77 A CB 0.015 19.052 19.000 0.061 0.000 0.847 77 A HN 1.216 nan 8.150 nan 0.000 0.482 78 G N -1.179 107.381 108.800 -0.401 0.000 2.313 78 G HA2 0.436 4.401 3.960 0.008 0.000 0.296 78 G HA3 0.436 4.401 3.960 0.008 0.000 0.296 78 G C -1.530 172.973 174.900 -0.662 0.000 1.356 78 G CA -0.378 44.327 45.100 -0.658 0.000 0.833 78 G HN 0.314 nan 8.290 nan 0.000 0.552 79 K N -0.367 119.695 120.400 -0.563 0.000 2.468 79 K HA 0.670 4.995 4.320 0.008 0.000 0.252 79 K C -1.142 175.250 176.600 -0.347 0.000 0.932 79 K CA -0.568 55.430 56.287 -0.482 0.000 0.794 79 K CB 2.054 34.259 32.500 -0.492 0.000 1.241 79 K HN 0.626 nan 8.250 nan 0.000 0.428 80 S N 4.247 119.722 115.700 -0.375 0.000 2.438 80 S HA 0.534 5.009 4.470 0.008 0.000 0.316 80 S C -1.056 173.392 174.600 -0.253 0.000 1.084 80 S CA -0.667 57.423 58.200 -0.184 0.000 1.107 80 S CB 0.046 63.161 63.200 -0.141 0.000 0.981 80 S HN 0.413 nan 8.310 nan 0.000 0.466 81 F N 2.607 122.520 119.950 -0.063 0.000 2.399 81 F HA 0.631 5.163 4.527 0.008 0.000 0.328 81 F C 0.963 176.745 175.800 -0.031 0.000 1.084 81 F CA -0.986 56.986 58.000 -0.046 0.000 1.053 81 F CB 0.861 39.841 39.000 -0.033 0.000 1.209 81 F HN 0.653 nan 8.300 nan 0.000 0.502 82 A N 1.332 124.265 122.820 0.189 0.000 2.566 82 A HA 0.383 4.708 4.320 0.008 0.000 0.245 82 A C 1.303 178.955 177.584 0.112 0.000 1.056 82 A CA 0.559 52.676 52.037 0.134 0.000 0.757 82 A CB -1.138 17.932 19.000 0.117 0.000 0.979 82 A HN 1.633 nan 8.150 nan 0.000 0.508 83 G N 1.348 110.193 108.800 0.075 0.000 2.175 83 G HA2 -0.288 3.677 3.960 0.008 0.000 0.265 83 G HA3 -0.288 3.677 3.960 0.008 0.000 0.265 83 G C 0.250 175.161 174.900 0.018 0.000 0.979 83 G CA 1.021 46.142 45.100 0.035 0.000 0.663 83 G HN 1.093 nan 8.290 nan 0.000 0.533 84 Q N -0.192 119.642 119.800 0.056 0.000 3.557 84 Q HA 0.318 4.662 4.340 0.008 0.000 0.264 84 Q C -2.709 173.356 176.000 0.108 0.000 0.850 84 Q CA -1.436 54.407 55.803 0.067 0.000 0.833 84 Q CB 2.085 30.824 28.738 0.003 0.000 1.505 84 Q HN 0.296 nan 8.270 nan 0.000 0.402 85 P HA -0.064 nan 4.420 nan 0.000 0.272 85 P C -1.262 175.910 177.300 -0.213 0.000 1.223 85 P CA -0.157 62.852 63.100 -0.151 0.000 0.784 85 P CB 0.405 31.920 31.700 -0.309 0.000 0.923 86 Y N 2.456 122.549 120.300 -0.345 0.000 2.359 86 Y HA 0.143 4.698 4.550 0.008 0.000 0.334 86 Y C 1.070 176.695 175.900 -0.459 0.000 1.058 86 Y CA 0.458 58.382 58.100 -0.294 0.000 1.244 86 Y CB 0.296 38.611 38.460 -0.242 0.000 1.187 86 Y HN 0.468 nan 8.280 nan 0.000 0.510 87 H N 3.545 122.274 119.070 -0.567 0.000 2.923 87 H HA 0.250 4.811 4.556 0.008 0.000 0.268 87 H C 0.944 175.909 175.328 -0.605 0.000 1.148 87 H CA 0.354 56.131 56.048 -0.451 0.000 1.146 87 H CB 0.395 30.024 29.762 -0.222 0.000 1.607 87 H HN 0.827 nan 8.280 nan 0.000 0.566 88 G N 0.905 108.989 108.800 -1.192 0.000 2.516 88 G HA2 0.111 4.076 3.960 0.008 0.000 0.276 88 G HA3 0.111 4.076 3.960 0.008 0.000 0.276 88 G C 0.211 175.000 174.900 -0.185 0.000 1.390 88 G CA -0.497 44.239 45.100 -0.606 0.000 1.050 88 G HN 0.096 nan 8.290 nan 0.000 0.519 89 E N -0.862 119.402 120.200 0.107 0.000 2.354 89 E HA 0.077 4.431 4.350 0.008 0.000 0.269 89 E C -1.118 175.738 176.600 0.428 0.000 1.036 89 E CA -0.418 56.115 56.400 0.222 0.000 0.876 89 E CB 1.743 31.545 29.700 0.169 0.000 1.009 89 E HN 0.420 nan 8.360 nan 0.000 0.416 90 W N 4.945 126.348 121.300 0.172 0.000 2.406 90 W HA 0.341 5.005 4.660 0.008 0.000 0.308 90 W C -2.535 174.035 176.519 0.084 0.000 0.965 90 W CA -3.053 54.385 57.345 0.155 0.000 1.589 90 W CB -0.003 29.547 29.460 0.152 0.000 1.417 90 W HN 0.342 nan 8.180 nan 0.000 0.415 91 P HA 0.290 nan 4.420 nan 0.000 0.272 91 P C -0.320 176.991 177.300 0.018 0.000 1.240 91 P CA -0.191 62.983 63.100 0.123 0.000 0.791 91 P CB 0.637 32.411 31.700 0.125 0.000 0.978 92 A N 0.848 123.645 122.820 -0.039 0.000 2.498 92 A HA 0.433 4.758 4.320 0.008 0.000 0.239 92 A C 1.278 178.848 177.584 -0.022 0.000 1.068 92 A CA 0.535 52.525 52.037 -0.080 0.000 0.766 92 A CB -1.344 17.619 19.000 -0.061 0.000 1.003 92 A HN 0.955 nan 8.150 nan 0.000 0.497 93 G N 1.339 110.121 108.800 -0.031 0.000 2.182 93 G HA2 -0.074 3.891 3.960 0.008 0.000 0.248 93 G HA3 -0.074 3.891 3.960 0.008 0.000 0.248 93 G C 0.203 175.147 174.900 0.072 0.000 1.042 93 G CA 0.533 45.641 45.100 0.014 0.000 0.775 93 G HN 1.297 nan 8.290 nan 0.000 0.501 94 T N -0.791 113.841 114.554 0.131 0.000 2.864 94 T HA 0.697 5.052 4.350 0.008 0.000 0.299 94 T C 0.081 175.018 174.700 0.395 0.000 1.166 94 T CA 0.202 62.438 62.100 0.227 0.000 1.007 94 T CB 2.117 71.137 68.868 0.253 0.000 1.219 94 T HN 1.350 nan 8.240 nan 0.000 0.506 95 C N 1.224 120.710 119.300 0.310 0.000 3.044 95 C HA 0.875 5.340 4.460 0.008 0.000 0.315 95 C C -1.390 173.590 174.990 -0.017 0.000 1.320 95 C CA -0.992 58.191 59.018 0.275 0.000 1.582 95 C CB 0.487 28.385 27.740 0.265 0.000 2.039 95 C HN 0.696 nan 8.230 nan 0.000 0.466 96 I N 2.265 122.712 120.570 -0.205 0.000 2.411 96 I HA 0.418 4.593 4.170 0.008 0.000 0.284 96 I C 0.321 176.301 176.117 -0.229 0.000 1.012 96 I CA -0.222 60.810 61.300 -0.447 0.000 1.119 96 I CB 1.101 38.568 38.000 -0.888 0.000 1.261 96 I HN 0.901 nan 8.210 nan 0.000 0.448 97 R N 5.536 125.904 120.500 -0.221 0.000 2.585 97 R HA 0.345 4.690 4.340 0.008 0.000 0.275 97 R C -0.981 175.055 176.300 -0.440 0.000 1.018 97 R CA 0.662 56.526 56.100 -0.394 0.000 1.072 97 R CB 0.381 30.452 30.300 -0.382 0.000 0.953 97 R HN 0.695 nan 8.270 nan 0.000 0.419 98 I N 4.539 124.848 120.570 -0.436 0.000 2.722 98 I HA 0.328 4.503 4.170 0.008 0.000 0.295 98 I C -1.211 174.740 176.117 -0.277 0.000 1.161 98 I CA -0.940 60.166 61.300 -0.323 0.000 1.032 98 I CB 1.698 39.568 38.000 -0.217 0.000 1.244 98 I HN 0.581 nan 8.210 nan 0.000 0.421 99 M N 3.979 123.452 119.600 -0.212 0.000 2.598 99 M HA 0.374 4.859 4.480 0.008 0.000 0.317 99 M C 0.032 176.301 176.300 -0.052 0.000 1.201 99 M CA -0.648 54.575 55.300 -0.128 0.000 0.971 99 M CB 0.988 33.535 32.600 -0.088 0.000 1.657 99 M HN 0.474 nan 8.290 nan 0.000 0.470 100 T N 2.095 116.633 114.554 -0.027 0.000 2.866 100 T HA 0.287 4.642 4.350 0.008 0.000 0.293 100 T C 1.213 175.934 174.700 0.035 0.000 1.005 100 T CA 1.732 63.833 62.100 0.002 0.000 1.162 100 T CB -0.018 68.852 68.868 0.003 0.000 0.968 100 T HN 0.962 nan 8.240 nan 0.000 0.530 101 G N 2.255 111.087 108.800 0.053 0.000 2.199 101 G HA2 -0.141 3.824 3.960 0.008 0.000 0.254 101 G HA3 -0.141 3.824 3.960 0.008 0.000 0.254 101 G C 0.341 175.353 174.900 0.187 0.000 0.982 101 G CA 0.026 45.187 45.100 0.102 0.000 0.632 101 G HN 1.190 nan 8.290 nan 0.000 0.529 102 A N 1.020 123.912 122.820 0.121 0.000 2.386 102 A HA 0.674 4.999 4.320 0.008 0.000 0.248 102 A C -1.754 175.922 177.584 0.153 0.000 1.082 102 A CA -0.643 51.458 52.037 0.107 0.000 0.789 102 A CB 0.351 19.359 19.000 0.013 0.000 1.025 102 A HN 0.195 nan 8.150 nan 0.000 0.490 103 P HA 0.259 nan 4.420 nan 0.000 0.275 103 P C -0.129 177.195 177.300 0.040 0.000 1.227 103 P CA -0.231 62.932 63.100 0.105 0.000 0.781 103 P CB 0.697 32.280 31.700 -0.196 0.000 0.906 104 V N 1.683 121.651 119.914 0.089 0.000 2.637 104 V HA 0.321 4.446 4.120 0.008 0.000 0.296 104 V C -2.016 174.102 176.094 0.040 0.000 1.046 104 V CA -1.681 60.646 62.300 0.046 0.000 1.066 104 V CB -0.419 31.455 31.823 0.085 0.000 0.968 104 V HN 0.456 nan 8.190 nan 0.000 0.483 105 P HA 0.181 nan 4.420 nan 0.000 0.275 105 P C -0.258 177.193 177.300 0.253 0.000 1.228 105 P CA -0.219 62.912 63.100 0.051 0.000 0.786 105 P CB 0.467 32.067 31.700 -0.166 0.000 0.927 106 E N 1.084 121.441 120.200 0.261 0.000 2.529 106 E HA 0.097 4.452 4.350 0.008 0.000 0.259 106 E C 1.096 177.900 176.600 0.340 0.000 0.966 106 E CA 0.526 57.078 56.400 0.253 0.000 0.937 106 E CB -0.680 29.128 29.700 0.180 0.000 0.923 106 E HN 0.847 nan 8.360 nan 0.000 0.468 107 G N 1.892 110.810 108.800 0.197 0.000 2.195 107 G HA2 -0.342 3.623 3.960 0.008 0.000 0.246 107 G HA3 -0.342 3.623 3.960 0.008 0.000 0.246 107 G C 0.399 175.357 174.900 0.095 0.000 0.984 107 G CA 0.007 45.142 45.100 0.059 0.000 0.633 107 G HN 0.869 nan 8.290 nan 0.000 0.525 108 C N 1.190 120.716 119.300 0.377 0.000 2.648 108 C HA 0.580 5.045 4.460 0.008 0.000 0.419 108 C C 1.685 176.781 174.990 0.178 0.000 1.352 108 C CA 0.921 60.188 59.018 0.415 0.000 1.816 108 C CB 0.081 28.044 27.740 0.371 0.000 2.598 108 C HN 0.564 nan 8.230 nan 0.000 0.598 109 E N 2.724 123.000 120.200 0.127 0.000 2.434 109 E HA 0.337 4.692 4.350 0.008 0.000 0.207 109 E C 0.313 176.944 176.600 0.052 0.000 0.929 109 E CA 0.356 56.791 56.400 0.057 0.000 1.001 109 E CB 0.682 30.387 29.700 0.009 0.000 1.016 109 E HN 0.820 nan 8.360 nan 0.000 0.502 110 A N 0.538 123.397 122.820 0.066 0.000 2.604 110 A HA 0.556 4.881 4.320 0.008 0.000 0.295 110 A C -1.382 176.236 177.584 0.057 0.000 1.067 110 A CA -0.570 51.494 52.037 0.045 0.000 0.683 110 A CB 1.640 20.648 19.000 0.014 0.000 1.281 110 A HN -0.033 nan 8.150 nan 0.000 0.407 111 V N 1.270 121.217 119.914 0.054 0.000 2.459 111 V HA 0.568 4.692 4.120 0.008 0.000 0.295 111 V C -0.422 175.724 176.094 0.088 0.000 1.029 111 V CA -0.522 61.818 62.300 0.066 0.000 0.874 111 V CB 1.638 33.488 31.823 0.044 0.000 0.985 111 V HN 0.724 nan 8.190 nan 0.000 0.438 112 V N 5.903 125.910 119.914 0.154 0.000 2.459 112 V HA 0.434 4.559 4.120 0.008 0.000 0.295 112 V C 0.284 176.511 176.094 0.221 0.000 1.029 112 V CA -0.619 61.809 62.300 0.214 0.000 0.874 112 V CB 1.700 33.746 31.823 0.372 0.000 0.985 112 V HN 0.970 nan 8.190 nan 0.000 0.438 113 M N 3.317 123.006 119.600 0.149 0.000 2.228 113 M HA 0.281 4.766 4.480 0.008 0.000 0.351 113 M C 1.111 177.493 176.300 0.137 0.000 1.233 113 M CA 0.162 55.524 55.300 0.103 0.000 1.129 113 M CB 0.706 33.343 32.600 0.061 0.000 1.604 113 M HN 0.778 nan 8.290 nan 0.000 0.457 114 Q N 2.269 122.129 119.800 0.101 0.000 2.224 114 Q HA -0.226 4.119 4.340 0.008 0.000 0.213 114 Q C 1.289 177.342 176.000 0.088 0.000 0.998 114 Q CA 2.842 58.721 55.803 0.126 0.000 0.895 114 Q CB -0.093 28.665 28.738 0.034 0.000 0.926 114 Q HN 0.946 nan 8.270 nan 0.000 0.417 115 E N -0.388 119.844 120.200 0.053 0.000 2.482 115 E HA -0.131 4.224 4.350 0.008 0.000 0.196 115 E C 0.476 177.089 176.600 0.023 0.000 1.047 115 E CA 0.518 56.935 56.400 0.029 0.000 0.869 115 E CB -0.118 29.595 29.700 0.021 0.000 0.836 115 E HN 0.493 nan 8.360 nan 0.000 0.520 116 Q N 1.290 121.116 119.800 0.044 0.000 2.286 116 Q HA 0.116 4.461 4.340 0.008 0.000 0.281 116 Q C -0.299 175.695 176.000 -0.010 0.000 0.897 116 Q CA -0.026 55.801 55.803 0.040 0.000 1.023 116 Q CB 0.580 29.369 28.738 0.085 0.000 1.151 116 Q HN 0.283 nan 8.270 nan 0.000 0.445 117 T N -3.529 110.974 114.554 -0.086 0.000 2.896 117 T HA 0.604 4.959 4.350 0.008 0.000 0.297 117 T C -1.024 173.553 174.700 -0.204 0.000 1.108 117 T CA -0.916 61.017 62.100 -0.278 0.000 1.004 117 T CB 2.568 71.165 68.868 -0.451 0.000 1.159 117 T HN -0.035 nan 8.240 nan 0.000 0.499 118 E N 0.707 120.751 120.200 -0.261 0.000 2.234 118 E HA 0.329 4.684 4.350 0.008 0.000 0.266 118 E C -0.911 175.570 176.600 -0.199 0.000 0.877 118 E CA -0.533 55.765 56.400 -0.171 0.000 0.758 118 E CB 1.712 31.339 29.700 -0.121 0.000 1.170 118 E HN 0.565 nan 8.360 nan 0.000 0.415 119 Q N 4.080 123.797 119.800 -0.138 0.000 2.295 119 Q HA 0.197 4.542 4.340 0.008 0.000 0.259 119 Q C -0.144 175.803 176.000 -0.089 0.000 0.976 119 Q CA 0.003 55.733 55.803 -0.121 0.000 0.923 119 Q CB 1.114 29.811 28.738 -0.067 0.000 1.185 119 Q HN 0.611 nan 8.270 nan 0.000 0.410 120 M N 1.482 121.029 119.600 -0.089 0.000 2.347 120 M HA 0.081 4.566 4.480 0.008 0.000 0.302 120 M C -0.172 176.103 176.300 -0.041 0.000 1.051 120 M CA -0.105 55.157 55.300 -0.064 0.000 0.988 120 M CB 0.046 32.605 32.600 -0.068 0.000 1.475 120 M HN 0.571 nan 8.290 nan 0.000 0.530 121 D N 0.287 120.666 120.400 -0.035 0.000 3.260 121 D HA -0.219 4.425 4.640 0.008 0.000 0.205 121 D C 0.764 177.055 176.300 -0.015 0.000 1.300 121 D CA 1.915 55.902 54.000 -0.020 0.000 2.160 121 D CB -1.130 39.661 40.800 -0.016 0.000 1.288 121 D HN 0.524 nan 8.370 nan 0.000 0.490 122 N N 2.161 120.851 118.700 -0.017 0.000 2.313 122 N HA 0.322 5.067 4.740 0.008 0.000 0.207 122 N C 0.985 176.487 175.510 -0.012 0.000 1.141 122 N CA 1.413 54.457 53.050 -0.010 0.000 0.830 122 N CB 1.014 39.498 38.487 -0.005 0.000 1.008 122 N HN 0.674 nan 8.380 nan 0.000 0.481 123 G N -0.803 107.979 108.800 -0.030 0.000 2.334 123 G HA2 0.009 3.974 3.960 0.008 0.000 0.315 123 G HA3 0.009 3.974 3.960 0.008 0.000 0.315 123 G C -1.862 172.975 174.900 -0.105 0.000 1.284 123 G CA -0.533 44.542 45.100 -0.042 0.000 0.985 123 G HN 0.054 nan 8.290 nan 0.000 0.504 124 V N 1.359 121.176 119.914 -0.162 0.000 2.432 124 V HA 0.608 4.733 4.120 0.008 0.000 0.275 124 V C 0.881 176.723 176.094 -0.420 0.000 1.043 124 V CA -0.381 61.680 62.300 -0.399 0.000 0.925 124 V CB 1.304 32.703 31.823 -0.706 0.000 0.985 124 V HN 0.819 nan 8.190 nan 0.000 0.466 125 R N 4.223 124.445 120.500 -0.464 0.000 2.312 125 R HA 0.470 4.815 4.340 0.008 0.000 0.311 125 R C -1.536 174.425 176.300 -0.565 0.000 1.004 125 R CA -0.498 55.416 56.100 -0.310 0.000 0.902 125 R CB 0.803 31.002 30.300 -0.168 0.000 1.073 125 R HN 0.491 nan 8.270 nan 0.000 0.457 126 F N 2.484 122.391 119.950 -0.072 0.000 2.405 126 F HA 0.195 4.727 4.527 0.008 0.000 0.355 126 F C 1.534 177.318 175.800 -0.027 0.000 1.121 126 F CA -0.404 57.566 58.000 -0.050 0.000 1.112 126 F CB 2.175 41.152 39.000 -0.038 0.000 1.126 126 F HN 0.627 nan 8.300 nan 0.000 0.481 127 T N -0.549 114.034 114.554 0.048 0.000 3.057 127 T HA 0.507 4.862 4.350 0.008 0.000 0.254 127 T C 0.680 175.412 174.700 0.054 0.000 1.094 127 T CA 0.328 62.445 62.100 0.029 0.000 1.088 127 T CB 0.087 68.949 68.868 -0.010 0.000 0.934 127 T HN 0.494 nan 8.240 nan 0.000 0.497 128 A N 0.838 123.709 122.820 0.085 0.000 2.313 128 A HA 0.654 4.979 4.320 0.008 0.000 0.323 128 A C -0.172 177.456 177.584 0.073 0.000 1.133 128 A CA -0.883 51.195 52.037 0.069 0.000 0.847 128 A CB 0.920 19.960 19.000 0.067 0.000 1.308 128 A HN 0.417 nan 8.150 nan 0.000 0.475 129 E N -0.153 120.076 120.200 0.050 0.000 2.442 129 E HA 0.319 4.674 4.350 0.008 0.000 0.262 129 E C -1.132 175.494 176.600 0.042 0.000 1.004 129 E CA 0.125 56.548 56.400 0.039 0.000 0.928 129 E CB 0.407 30.123 29.700 0.027 0.000 0.937 129 E HN 0.326 nan 8.360 nan 0.000 0.446 130 V N 5.938 125.868 119.914 0.027 0.000 2.409 130 V HA 0.399 4.524 4.120 0.008 0.000 0.291 130 V C -0.052 176.046 176.094 0.006 0.000 1.020 130 V CA -0.676 61.633 62.300 0.015 0.000 0.848 130 V CB 1.530 33.343 31.823 -0.017 0.000 0.990 130 V HN 0.661 nan 8.190 nan 0.000 0.430 131 R N 2.174 122.680 120.500 0.011 0.000 2.514 131 R HA 0.501 4.846 4.340 0.008 0.000 0.301 131 R C 0.063 176.368 176.300 0.007 0.000 0.962 131 R CA -0.525 55.580 56.100 0.008 0.000 0.882 131 R CB 2.003 32.310 30.300 0.012 0.000 1.143 131 R HN 0.709 nan 8.270 nan 0.000 0.452 132 S N 0.747 116.449 115.700 0.003 0.000 2.563 132 S HA 0.131 4.605 4.470 0.008 0.000 0.294 132 S C 1.300 175.907 174.600 0.012 0.000 1.279 132 S CA 1.447 59.650 58.200 0.005 0.000 1.069 132 S CB 0.138 63.339 63.200 0.002 0.000 0.828 132 S HN 0.868 nan 8.310 nan 0.000 0.497 133 G N 3.240 112.051 108.800 0.018 0.000 2.179 133 G HA2 -0.286 3.679 3.960 0.008 0.000 0.260 133 G HA3 -0.286 3.679 3.960 0.008 0.000 0.260 133 G C 0.004 174.918 174.900 0.024 0.000 0.977 133 G CA 0.497 45.610 45.100 0.023 0.000 0.641 133 G HN 1.178 nan 8.290 nan 0.000 0.533 134 Q N 0.013 119.827 119.800 0.023 0.000 2.300 134 Q HA 0.456 4.801 4.340 0.008 0.000 0.280 134 Q C 0.768 176.786 176.000 0.030 0.000 1.033 134 Q CA 0.275 56.093 55.803 0.025 0.000 0.903 134 Q CB 0.362 29.117 28.738 0.028 0.000 1.195 134 Q HN 0.283 nan 8.270 nan 0.000 0.386 135 N N 1.060 119.776 118.700 0.026 0.000 2.741 135 N HA -0.171 4.574 4.740 0.008 0.000 0.250 135 N C -1.203 174.322 175.510 0.025 0.000 1.115 135 N CA 1.088 54.153 53.050 0.025 0.000 0.724 135 N CB -1.300 37.206 38.487 0.031 0.000 1.090 135 N HN 0.677 nan 8.380 nan 0.000 0.558 136 I N 1.110 121.695 120.570 0.025 0.000 2.378 136 I HA 0.251 4.425 4.170 0.008 0.000 0.291 136 I C 0.599 176.724 176.117 0.014 0.000 0.992 136 I CA -0.552 60.764 61.300 0.027 0.000 1.154 136 I CB 1.416 39.440 38.000 0.040 0.000 1.315 136 I HN -0.234 nan 8.210 nan 0.000 0.448 137 R N 5.957 126.459 120.500 0.004 0.000 2.254 137 R HA 0.473 4.818 4.340 0.008 0.000 0.318 137 R C -0.539 175.748 176.300 -0.023 0.000 1.031 137 R CA -0.917 55.171 56.100 -0.020 0.000 0.905 137 R CB 1.029 31.304 30.300 -0.042 0.000 1.050 137 R HN 0.402 nan 8.270 nan 0.000 0.456 138 R N 2.375 122.862 120.500 -0.023 0.000 2.404 138 R HA 0.165 4.510 4.340 0.008 0.000 0.291 138 R C 0.189 176.464 176.300 -0.042 0.000 1.025 138 R CA -0.908 55.184 56.100 -0.014 0.000 0.991 138 R CB 0.869 31.168 30.300 -0.001 0.000 1.053 138 R HN 0.567 nan 8.270 nan 0.000 0.479 139 R N 0.611 121.091 120.500 -0.033 0.000 2.474 139 R HA -0.129 4.216 4.340 0.008 0.000 0.290 139 R C 0.632 176.910 176.300 -0.037 0.000 0.918 139 R CA 1.812 57.886 56.100 -0.043 0.000 1.130 139 R CB -0.213 30.096 30.300 0.015 0.000 0.881 139 R HN 0.919 nan 8.270 nan 0.000 0.416 140 G N 3.118 111.886 108.800 -0.053 0.000 2.159 140 G HA2 -0.361 3.604 3.960 0.008 0.000 0.256 140 G HA3 -0.361 3.604 3.960 0.008 0.000 0.256 140 G C 0.556 175.434 174.900 -0.038 0.000 0.977 140 G CA 0.593 45.670 45.100 -0.039 0.000 0.652 140 G HN 0.867 nan 8.290 nan 0.000 0.531 141 E N -0.297 119.877 120.200 -0.043 0.000 2.347 141 E HA -0.054 4.301 4.350 0.008 0.000 0.196 141 E C 1.847 178.425 176.600 -0.037 0.000 1.008 141 E CA 0.972 57.351 56.400 -0.035 0.000 0.852 141 E CB -0.119 29.562 29.700 -0.031 0.000 0.783 141 E HN 0.425 nan 8.360 nan 0.000 0.505 142 N N 0.874 119.547 118.700 -0.045 0.000 2.324 142 N HA 0.096 4.841 4.740 0.008 0.000 0.192 142 N C 0.205 175.686 175.510 -0.049 0.000 1.046 142 N CA 0.672 53.696 53.050 -0.043 0.000 0.898 142 N CB 0.384 38.844 38.487 -0.045 0.000 1.079 142 N HN 0.112 nan 8.380 nan 0.000 0.456 143 I N 0.614 121.153 120.570 -0.052 0.000 2.545 143 I HA 0.259 4.434 4.170 0.008 0.000 0.292 143 I C -0.562 175.528 176.117 -0.046 0.000 1.040 143 I CA -0.686 60.580 61.300 -0.057 0.000 1.068 143 I CB 2.236 40.196 38.000 -0.065 0.000 1.251 143 I HN -0.059 nan 8.210 nan 0.000 0.424 144 S N 3.937 119.611 115.700 -0.043 0.000 2.525 144 S HA 0.592 5.067 4.470 0.008 0.000 0.278 144 S C 0.223 174.805 174.600 -0.030 0.000 1.234 144 S CA -0.768 57.413 58.200 -0.031 0.000 1.058 144 S CB 1.574 64.758 63.200 -0.027 0.000 0.983 144 S HN 0.713 nan 8.310 nan 0.000 0.495 145 A N 1.793 124.602 122.820 -0.018 0.000 2.561 145 A HA 0.481 4.806 4.320 0.008 0.000 0.234 145 A C 1.562 179.137 177.584 -0.015 0.000 1.055 145 A CA 0.429 52.458 52.037 -0.013 0.000 0.756 145 A CB -0.995 18.004 19.000 -0.002 0.000 0.986 145 A HN 1.876 nan 8.150 nan 0.000 0.505 146 G N 0.463 109.254 108.800 -0.015 0.000 2.268 146 G HA2 0.134 4.098 3.960 0.008 0.000 0.240 146 G HA3 0.134 4.098 3.960 0.008 0.000 0.240 146 G C 0.647 175.533 174.900 -0.024 0.000 1.010 146 G CA 0.566 45.657 45.100 -0.015 0.000 0.618 146 G HN 2.260 nan 8.290 nan 0.000 0.516 147 A N 0.430 123.229 122.820 -0.035 0.000 2.340 147 A HA 0.725 5.050 4.320 0.008 0.000 0.268 147 A C 0.879 178.426 177.584 -0.062 0.000 1.100 147 A CA 0.368 52.376 52.037 -0.048 0.000 0.803 147 A CB 0.885 19.849 19.000 -0.060 0.000 1.043 147 A HN 1.887 nan 8.150 nan 0.000 0.488 148 V N 2.514 122.390 119.914 -0.062 0.000 2.470 148 V HA 0.310 4.435 4.120 0.008 0.000 0.276 148 V C 0.799 176.807 176.094 -0.144 0.000 1.040 148 V CA 0.029 62.286 62.300 -0.071 0.000 1.008 148 V CB 0.296 32.094 31.823 -0.041 0.000 0.990 148 V HN 0.607 nan 8.190 nan 0.000 0.477 149 V N 4.502 124.285 119.914 -0.219 0.000 2.575 149 V HA 0.293 4.418 4.120 0.008 0.000 0.242 149 V C 0.516 176.133 176.094 -0.795 0.000 1.045 149 V CA 1.037 63.034 62.300 -0.505 0.000 1.065 149 V CB -0.513 30.995 31.823 -0.524 0.000 0.717 149 V HN 0.773 nan 8.190 nan 0.000 0.467 150 F N 1.176 121.120 119.950 -0.010 0.000 2.547 150 F HA 0.565 5.097 4.527 0.008 0.000 0.316 150 F C -2.623 173.169 175.800 -0.012 0.000 1.121 150 F CA -2.464 55.528 58.000 -0.013 0.000 0.911 150 F CB 2.116 41.105 39.000 -0.017 0.000 1.179 150 F HN -0.105 nan 8.300 nan 0.000 0.443 151 P HA 0.245 nan 4.420 nan 0.000 0.276 151 P C -0.779 176.569 177.300 0.080 0.000 1.244 151 P CA -0.400 62.752 63.100 0.088 0.000 0.801 151 P CB 1.001 32.736 31.700 0.058 0.000 1.006 152 A N 0.960 123.809 122.820 0.049 0.000 2.567 152 A HA 0.390 4.715 4.320 0.008 0.000 0.240 152 A C 1.422 179.018 177.584 0.020 0.000 1.053 152 A CA 1.028 53.084 52.037 0.031 0.000 0.755 152 A CB -1.627 17.387 19.000 0.023 0.000 0.978 152 A HN 0.904 nan 8.150 nan 0.000 0.507 153 G N 1.788 110.591 108.800 0.006 0.000 2.201 153 G HA2 -0.171 3.794 3.960 0.008 0.000 0.212 153 G HA3 -0.171 3.794 3.960 0.008 0.000 0.212 153 G C 0.371 175.258 174.900 -0.020 0.000 0.994 153 G CA 0.173 45.269 45.100 -0.006 0.000 0.644 153 G HN 1.203 nan 8.290 nan 0.000 0.508 154 T N 1.702 116.243 114.554 -0.022 0.000 2.799 154 T HA 0.411 4.766 4.350 0.008 0.000 0.296 154 T C 0.617 175.248 174.700 -0.114 0.000 0.947 154 T CA -0.022 62.042 62.100 -0.060 0.000 1.141 154 T CB 1.303 70.135 68.868 -0.060 0.000 0.891 154 T HN 0.506 nan 8.240 nan 0.000 0.533 155 R N 3.486 123.910 120.500 -0.127 0.000 2.370 155 R HA 0.213 4.558 4.340 0.008 0.000 0.309 155 R C -0.474 175.670 176.300 -0.260 0.000 1.059 155 R CA -0.301 55.696 56.100 -0.172 0.000 0.981 155 R CB 0.001 30.208 30.300 -0.154 0.000 0.972 155 R HN 0.581 nan 8.270 nan 0.000 0.437 156 L N 5.293 126.335 121.223 -0.302 0.000 2.290 156 L HA 0.320 4.665 4.340 0.008 0.000 0.284 156 L C 0.729 177.269 176.870 -0.550 0.000 1.078 156 L CA -0.191 54.426 54.840 -0.372 0.000 0.815 156 L CB 1.264 43.154 42.059 -0.281 0.000 1.162 156 L HN 0.867 nan 8.230 nan 0.000 0.435 157 T N -2.488 111.771 114.554 -0.490 0.000 2.604 157 T HA 0.221 4.576 4.350 0.008 0.000 0.267 157 T C 0.983 175.608 174.700 -0.124 0.000 0.923 157 T CA -0.253 61.508 62.100 -0.565 0.000 1.077 157 T CB 1.114 69.761 68.868 -0.368 0.000 1.392 157 T HN 0.379 nan 8.240 nan 0.000 0.531 158 T N 1.018 115.650 114.554 0.131 0.000 2.881 158 T HA 0.034 4.389 4.350 0.008 0.000 0.270 158 T C 2.223 176.946 174.700 0.037 0.000 1.068 158 T CA 1.402 63.576 62.100 0.123 0.000 1.131 158 T CB -0.854 68.109 68.868 0.158 0.000 0.871 158 T HN 0.767 nan 8.240 nan 0.000 0.479 159 A N 1.476 124.293 122.820 -0.005 0.000 1.898 159 A HA -0.071 4.254 4.320 0.008 0.000 0.216 159 A C 2.222 179.788 177.584 -0.030 0.000 1.181 159 A CA 1.403 53.438 52.037 -0.004 0.000 0.620 159 A CB -0.279 18.715 19.000 -0.009 0.000 0.819 159 A HN 0.426 nan 8.150 nan 0.000 0.442 160 E N -0.239 119.846 120.200 -0.191 0.000 2.127 160 E HA 0.141 4.496 4.350 0.008 0.000 0.191 160 E C 1.905 178.384 176.600 -0.203 0.000 0.964 160 E CA 0.418 56.550 56.400 -0.446 0.000 0.832 160 E CB -0.313 28.812 29.700 -0.959 0.000 0.790 160 E HN 0.518 nan 8.360 nan 0.000 0.465 161 L N 0.925 122.066 121.223 -0.137 0.000 2.046 161 L HA -0.106 4.239 4.340 0.008 0.000 0.208 161 L C -0.725 176.161 176.870 0.027 0.000 1.077 161 L CA 1.302 56.112 54.840 -0.050 0.000 0.747 161 L CB -1.149 40.894 42.059 -0.027 0.000 0.896 161 L HN 0.159 nan 8.230 nan 0.000 0.432 162 P HA -0.103 nan 4.420 nan 0.000 0.220 162 P C 1.837 179.187 177.300 0.084 0.000 1.148 162 P CA 0.929 64.064 63.100 0.058 0.000 0.803 162 P CB 0.095 31.827 31.700 0.053 0.000 0.782 163 V N -0.339 119.654 119.914 0.132 0.000 2.427 163 V HA -0.212 3.913 4.120 0.008 0.000 0.248 163 V C 2.297 178.498 176.094 0.178 0.000 1.051 163 V CA 1.472 63.878 62.300 0.177 0.000 1.048 163 V CB -1.045 30.962 31.823 0.307 0.000 0.666 163 V HN 0.065 nan 8.190 nan 0.000 0.456 164 I N 0.761 121.460 120.570 0.215 0.000 2.208 164 I HA -0.273 3.902 4.170 0.008 0.000 0.245 164 I C 2.685 178.856 176.117 0.089 0.000 1.097 164 I CA 1.601 62.996 61.300 0.160 0.000 1.363 164 I CB -0.631 37.451 38.000 0.137 0.000 1.051 164 I HN 0.297 nan 8.210 nan 0.000 0.413 165 A N 0.731 123.594 122.820 0.072 0.000 1.933 165 A HA -0.239 4.086 4.320 0.008 0.000 0.218 165 A C 2.480 180.093 177.584 0.048 0.000 1.175 165 A CA 2.162 54.231 52.037 0.053 0.000 0.628 165 A CB -0.838 18.190 19.000 0.046 0.000 0.814 165 A HN 0.543 nan 8.150 nan 0.000 0.444 166 S N -0.167 115.563 115.700 0.050 0.000 2.447 166 S HA -0.018 4.457 4.470 0.008 0.000 0.233 166 S C 1.497 176.115 174.600 0.030 0.000 1.006 166 S CA 1.265 59.487 58.200 0.036 0.000 0.957 166 S CB -0.596 62.622 63.200 0.030 0.000 0.773 166 S HN 0.466 nan 8.310 nan 0.000 0.507 167 L N 0.759 122.004 121.223 0.037 0.000 2.591 167 L HA 0.359 4.704 4.340 0.008 0.000 0.228 167 L C 1.872 178.761 176.870 0.031 0.000 1.133 167 L CA 0.290 55.147 54.840 0.028 0.000 0.880 167 L CB -0.746 41.331 42.059 0.030 0.000 1.033 167 L HN 0.552 nan 8.230 nan 0.000 0.450 168 G N 1.014 109.836 108.800 0.036 0.000 2.143 168 G HA2 -0.286 3.679 3.960 0.008 0.000 0.249 168 G HA3 -0.286 3.679 3.960 0.008 0.000 0.249 168 G C 0.153 175.073 174.900 0.034 0.000 0.981 168 G CA -0.156 44.965 45.100 0.035 0.000 0.665 168 G HN 0.310 nan 8.290 nan 0.000 0.528 169 I N 0.839 121.432 120.570 0.037 0.000 2.325 169 I HA 0.524 4.699 4.170 0.008 0.000 0.291 169 I C 1.406 177.545 176.117 0.035 0.000 1.019 169 I CA 0.081 61.403 61.300 0.037 0.000 1.302 169 I CB 1.597 39.623 38.000 0.043 0.000 1.401 169 I HN 0.118 nan 8.210 nan 0.000 0.485 170 A N 5.774 128.612 122.820 0.030 0.000 2.095 170 A HA 0.135 4.460 4.320 0.008 0.000 0.212 170 A C 0.548 178.147 177.584 0.025 0.000 1.162 170 A CA 0.493 52.546 52.037 0.027 0.000 0.753 170 A CB 0.039 19.053 19.000 0.024 0.000 0.840 170 A HN 0.790 nan 8.150 nan 0.000 0.468 171 E N -0.837 119.377 120.200 0.024 0.000 2.392 171 E HA 0.552 4.907 4.350 0.008 0.000 0.279 171 E C -1.150 175.463 176.600 0.022 0.000 0.964 171 E CA -0.880 55.533 56.400 0.021 0.000 0.777 171 E CB 1.794 31.505 29.700 0.019 0.000 1.249 171 E HN 0.327 nan 8.360 nan 0.000 0.449 172 V N -2.440 117.485 119.914 0.018 0.000 2.962 172 V HA 0.672 4.797 4.120 0.008 0.000 0.313 172 V C -2.844 173.258 176.094 0.012 0.000 1.099 172 V CA -2.801 59.509 62.300 0.018 0.000 0.971 172 V CB 1.466 33.300 31.823 0.018 0.000 1.028 172 V HN 0.615 nan 8.190 nan 0.000 0.430 173 P HA 0.401 nan 4.420 nan 0.000 0.276 173 P C -0.466 176.837 177.300 0.004 0.000 1.235 173 P CA 0.067 63.173 63.100 0.010 0.000 0.772 173 P CB 1.157 32.865 31.700 0.013 0.000 0.871 174 V N 1.356 121.271 119.914 0.001 0.000 3.040 174 V HA 0.551 4.676 4.120 0.008 0.000 0.312 174 V C -0.037 176.057 176.094 -0.000 0.000 1.115 174 V CA -1.375 60.922 62.300 -0.006 0.000 0.998 174 V CB 1.738 33.554 31.823 -0.013 0.000 1.042 174 V HN 0.260 nan 8.190 nan 0.000 0.433 175 I N 2.741 123.310 120.570 -0.003 0.000 2.575 175 I HA 0.352 4.527 4.170 0.008 0.000 0.285 175 I C 1.153 177.273 176.117 0.006 0.000 1.085 175 I CA -0.349 60.953 61.300 0.003 0.000 1.403 175 I CB 0.792 38.794 38.000 0.002 0.000 1.409 175 I HN 0.912 nan 8.210 nan 0.000 0.557 176 R N 5.656 126.163 120.500 0.011 0.000 2.811 176 R HA 0.151 4.496 4.340 0.008 0.000 0.265 176 R C -0.641 175.668 176.300 0.015 0.000 1.026 176 R CA -0.331 55.777 56.100 0.014 0.000 1.142 176 R CB 0.360 30.671 30.300 0.017 0.000 1.027 176 R HN 0.438 nan 8.270 nan 0.000 0.465 177 K N 1.408 121.817 120.400 0.016 0.000 2.295 177 K HA 0.106 4.431 4.320 0.008 0.000 0.270 177 K C -0.373 176.241 176.600 0.023 0.000 1.011 177 K CA -0.591 55.706 56.287 0.017 0.000 0.953 177 K CB 1.074 33.584 32.500 0.017 0.000 0.956 177 K HN 0.301 nan 8.250 nan 0.000 0.477 178 V N 3.595 123.525 119.914 0.026 0.000 2.585 178 V HA -0.011 4.114 4.120 0.008 0.000 0.296 178 V C 0.572 176.687 176.094 0.036 0.000 1.035 178 V CA 0.257 62.579 62.300 0.038 0.000 1.084 178 V CB 0.192 32.039 31.823 0.039 0.000 0.953 178 V HN 0.615 nan 8.190 nan 0.000 0.483 179 R N 3.639 124.166 120.500 0.044 0.000 2.229 179 R HA 0.584 4.929 4.340 0.008 0.000 0.332 179 R C -1.210 175.118 176.300 0.047 0.000 0.989 179 R CA -0.430 55.691 56.100 0.036 0.000 0.842 179 R CB 1.566 31.888 30.300 0.036 0.000 1.119 179 R HN 0.546 nan 8.270 nan 0.000 0.456 180 V N 2.834 122.766 119.914 0.030 0.000 2.444 180 V HA 0.479 4.604 4.120 0.008 0.000 0.294 180 V C 0.023 176.130 176.094 0.021 0.000 1.022 180 V CA -0.909 61.415 62.300 0.040 0.000 0.850 180 V CB 1.589 33.436 31.823 0.040 0.000 0.992 180 V HN 0.869 nan 8.190 nan 0.000 0.426 181 A N 5.785 128.639 122.820 0.057 0.000 2.304 181 A HA 0.881 5.206 4.320 0.008 0.000 0.301 181 A C -0.742 176.884 177.584 0.071 0.000 1.132 181 A CA -0.468 51.614 52.037 0.075 0.000 0.819 181 A CB 0.982 20.055 19.000 0.123 0.000 1.094 181 A HN 0.817 nan 8.150 nan 0.000 0.492 182 L N 2.740 124.014 121.223 0.085 0.000 2.455 182 L HA 0.830 5.175 4.340 0.008 0.000 0.264 182 L C -1.675 175.291 176.870 0.161 0.000 0.968 182 L CA -0.662 54.196 54.840 0.030 0.000 0.827 182 L CB 1.859 43.909 42.059 -0.016 0.000 1.317 182 L HN 0.966 nan 8.230 nan 0.000 0.407 183 F N 1.432 121.371 119.950 -0.019 0.000 2.741 183 F HA 0.732 5.263 4.527 0.007 0.000 0.311 183 F C -1.097 174.696 175.800 -0.013 0.000 1.149 183 F CA -0.660 57.323 58.000 -0.027 0.000 0.930 183 F CB 1.306 40.263 39.000 -0.071 0.000 1.312 183 F HN 0.397 nan 8.300 nan 0.000 0.450 184 S N 0.317 116.177 115.700 0.266 0.000 2.671 184 S HA 0.912 5.387 4.470 0.008 0.000 0.299 184 S C -1.041 173.710 174.600 0.252 0.000 1.116 184 S CA -0.369 57.927 58.200 0.159 0.000 0.912 184 S CB 1.955 65.203 63.200 0.081 0.000 1.130 184 S HN 1.281 nan 8.310 nan 0.000 0.501 185 T N -1.080 113.581 114.554 0.178 0.000 2.853 185 T HA 0.734 5.089 4.350 0.008 0.000 0.311 185 T C -0.711 174.060 174.700 0.117 0.000 1.307 185 T CA 0.382 62.579 62.100 0.161 0.000 1.019 185 T CB 1.046 70.039 68.868 0.208 0.000 1.264 185 T HN 2.313 nan 8.240 nan 0.000 0.497 186 G N 2.604 111.467 108.800 0.106 0.000 2.462 186 G HA2 0.234 4.198 3.960 0.008 0.000 0.424 186 G HA3 0.234 4.198 3.960 0.008 0.000 0.424 186 G C -0.074 174.861 174.900 0.058 0.000 1.573 186 G CA 0.291 45.443 45.100 0.087 0.000 0.913 186 G HN 0.812 nan 8.290 nan 0.000 0.672 187 D N 0.961 121.391 120.400 0.050 0.000 2.348 187 D HA -0.090 4.555 4.640 0.008 0.000 0.216 187 D C 1.832 178.135 176.300 0.006 0.000 0.970 187 D CA 1.188 55.203 54.000 0.024 0.000 0.889 187 D CB 0.053 40.863 40.800 0.018 0.000 0.912 187 D HN 0.683 nan 8.370 nan 0.000 0.524 188 E N 1.158 121.362 120.200 0.008 0.000 2.268 188 E HA -0.131 4.224 4.350 0.008 0.000 0.195 188 E C 0.602 177.182 176.600 -0.033 0.000 0.995 188 E CA 0.248 56.640 56.400 -0.014 0.000 0.836 188 E CB -0.364 29.335 29.700 -0.002 0.000 0.763 188 E HN 0.366 nan 8.360 nan 0.000 0.491 189 L N 1.816 123.033 121.223 -0.010 0.000 2.305 189 L HA 0.306 4.651 4.340 0.008 0.000 0.281 189 L C 0.111 176.971 176.870 -0.018 0.000 1.085 189 L CA -0.515 54.319 54.840 -0.010 0.000 0.813 189 L CB 0.943 43.017 42.059 0.026 0.000 1.157 189 L HN -0.034 nan 8.230 nan 0.000 0.436 190 Q N 2.734 122.511 119.800 -0.038 0.000 2.377 190 Q HA 0.514 4.859 4.340 0.008 0.000 0.271 190 Q C -1.144 174.940 176.000 0.140 0.000 1.077 190 Q CA -0.528 55.270 55.803 -0.009 0.000 0.820 190 Q CB 2.038 30.682 28.738 -0.157 0.000 1.347 190 Q HN 0.508 nan 8.270 nan 0.000 0.444 191 L N 5.287 126.595 121.223 0.141 0.000 2.410 191 L HA 0.360 4.705 4.340 0.008 0.000 0.273 191 L C -1.934 175.074 176.870 0.231 0.000 1.152 191 L CA -1.756 53.173 54.840 0.148 0.000 0.855 191 L CB 0.522 42.629 42.059 0.079 0.000 1.129 191 L HN 0.563 nan 8.230 nan 0.000 0.463 192 P HA 0.100 nan 4.420 nan 0.000 0.269 192 P C 0.743 177.978 177.300 -0.108 0.000 1.215 192 P CA 0.279 63.282 63.100 -0.162 0.000 0.780 192 P CB 0.878 32.411 31.700 -0.279 0.000 0.898 193 G N -0.228 108.465 108.800 -0.178 0.000 2.176 193 G HA2 -0.185 3.780 3.960 0.008 0.000 0.253 193 G HA3 -0.185 3.780 3.960 0.008 0.000 0.253 193 G C 0.041 174.958 174.900 0.029 0.000 0.979 193 G CA -0.202 44.859 45.100 -0.065 0.000 0.641 193 G HN 0.550 nan 8.290 nan 0.000 0.530 194 Q N 0.321 120.201 119.800 0.133 0.000 2.297 194 Q HA 0.536 4.881 4.340 0.008 0.000 0.268 194 Q C -2.508 173.615 176.000 0.205 0.000 1.045 194 Q CA -1.747 54.142 55.803 0.144 0.000 0.861 194 Q CB 2.258 31.067 28.738 0.119 0.000 1.344 194 Q HN 0.301 nan 8.270 nan 0.000 0.452 195 P HA 0.144 nan 4.420 nan 0.000 0.276 195 P C -0.638 176.675 177.300 0.022 0.000 1.230 195 P CA -0.526 62.626 63.100 0.086 0.000 0.776 195 P CB 0.642 32.369 31.700 0.045 0.000 0.888 196 L N 3.326 124.533 121.223 -0.026 0.000 2.315 196 L HA 0.359 4.704 4.340 0.008 0.000 0.283 196 L C 1.294 178.117 176.870 -0.078 0.000 1.089 196 L CA 0.431 55.183 54.840 -0.147 0.000 0.833 196 L CB -0.084 41.846 42.059 -0.214 0.000 1.170 196 L HN 0.550 nan 8.230 nan 0.000 0.442 197 G N 2.337 111.092 108.800 -0.076 0.000 2.535 197 G HA2 0.124 4.089 3.960 0.008 0.000 0.282 197 G HA3 0.124 4.089 3.960 0.008 0.000 0.282 197 G C 0.572 175.441 174.900 -0.051 0.000 1.350 197 G CA -0.112 44.960 45.100 -0.047 0.000 1.039 197 G HN 0.639 nan 8.290 nan 0.000 0.509 198 D N -0.195 120.185 120.400 -0.033 0.000 2.454 198 D HA -0.118 4.527 4.640 0.008 0.000 0.229 198 D C 2.197 178.478 176.300 -0.031 0.000 1.176 198 D CA 2.014 55.998 54.000 -0.026 0.000 1.003 198 D CB -0.836 39.954 40.800 -0.017 0.000 1.467 198 D HN 0.453 nan 8.370 nan 0.000 0.537 199 G N 0.341 109.124 108.800 -0.028 0.000 3.562 199 G HA2 0.145 4.110 3.960 0.008 0.000 0.279 199 G HA3 0.145 4.110 3.960 0.008 0.000 0.279 199 G C 0.066 174.939 174.900 -0.045 0.000 1.314 199 G CA -0.259 44.825 45.100 -0.028 0.000 1.189 199 G HN 0.283 nan 8.290 nan 0.000 0.562 200 Q N -0.118 119.636 119.800 -0.076 0.000 2.260 200 Q HA 0.631 4.976 4.340 0.008 0.000 0.238 200 Q C -0.008 175.891 176.000 -0.169 0.000 0.948 200 Q CA -0.334 55.398 55.803 -0.118 0.000 0.895 200 Q CB 2.183 30.828 28.738 -0.155 0.000 1.218 200 Q HN 0.541 nan 8.270 nan 0.000 0.470 201 I N -2.905 117.550 120.570 -0.191 0.000 3.074 201 I HA 0.448 4.622 4.170 0.008 0.000 0.310 201 I C -1.205 174.739 176.117 -0.289 0.000 1.153 201 I CA -1.416 59.755 61.300 -0.214 0.000 0.993 201 I CB 1.376 39.336 38.000 -0.067 0.000 1.237 201 I HN 0.455 nan 8.210 nan 0.000 0.443 202 Y N 0.906 121.200 120.300 -0.010 0.000 2.359 202 Y HA 0.187 4.742 4.550 0.008 0.000 0.330 202 Y C 0.410 176.295 175.900 -0.025 0.000 1.143 202 Y CA 0.030 58.120 58.100 -0.018 0.000 1.318 202 Y CB 0.457 38.901 38.460 -0.026 0.000 1.234 202 Y HN 0.510 nan 8.280 nan 0.000 0.522 203 D N 1.925 122.409 120.400 0.141 0.000 2.346 203 D HA -0.005 4.640 4.640 0.008 0.000 0.260 203 D C 0.823 177.145 176.300 0.036 0.000 1.252 203 D CA 0.294 54.333 54.000 0.065 0.000 0.895 203 D CB 0.873 41.709 40.800 0.060 0.000 1.097 203 D HN 0.752 nan 8.370 nan 0.000 0.489 204 T N 0.677 115.223 114.554 -0.013 0.000 3.038 204 T HA -0.003 4.352 4.350 0.008 0.000 0.244 204 T C 1.439 176.069 174.700 -0.116 0.000 1.016 204 T CA -0.149 61.899 62.100 -0.087 0.000 1.098 204 T CB -0.030 68.740 68.868 -0.163 0.000 0.954 204 T HN 0.121 nan 8.240 nan 0.000 0.469 205 N N 1.685 120.334 118.700 -0.085 0.000 2.149 205 N HA 0.000 4.745 4.740 0.008 0.000 0.188 205 N C 1.907 177.373 175.510 -0.074 0.000 1.019 205 N CA 1.083 54.085 53.050 -0.079 0.000 0.857 205 N CB -0.403 38.066 38.487 -0.030 0.000 0.997 205 N HN 0.445 nan 8.380 nan 0.000 0.426 206 R N 0.524 121.000 120.500 -0.041 0.000 2.081 206 R HA 0.021 4.366 4.340 0.008 0.000 0.235 206 R C 2.150 178.441 176.300 -0.016 0.000 1.131 206 R CA 0.719 56.808 56.100 -0.020 0.000 0.960 206 R CB -0.342 29.970 30.300 0.020 0.000 0.856 206 R HN 0.213 nan 8.270 nan 0.000 0.436 207 L N 0.196 121.395 121.223 -0.040 0.000 2.017 207 L HA -0.147 4.198 4.340 0.008 0.000 0.208 207 L C 2.323 179.150 176.870 -0.072 0.000 1.073 207 L CA 1.752 56.557 54.840 -0.059 0.000 0.745 207 L CB -0.619 41.388 42.059 -0.088 0.000 0.894 207 L HN 0.347 nan 8.230 nan 0.000 0.432 208 A N -0.504 122.250 122.820 -0.110 0.000 1.892 208 A HA -0.210 4.115 4.320 0.008 0.000 0.218 208 A C 2.166 179.626 177.584 -0.207 0.000 1.188 208 A CA 2.237 54.196 52.037 -0.131 0.000 0.631 208 A CB -0.960 17.962 19.000 -0.131 0.000 0.822 208 A HN 0.360 nan 8.150 nan 0.000 0.447 209 V N -0.617 119.149 119.914 -0.247 0.000 2.358 209 V HA -0.221 3.903 4.120 0.008 0.000 0.246 209 V C 2.510 178.460 176.094 -0.241 0.000 1.047 209 V CA 2.013 64.056 62.300 -0.428 0.000 1.035 209 V CB -1.016 30.595 31.823 -0.354 0.000 0.658 209 V HN 0.748 nan 8.190 nan 0.000 0.452 210 H N 0.477 119.439 119.070 -0.180 0.000 2.290 210 H HA -0.130 4.431 4.556 0.008 0.000 0.298 210 H C 2.242 177.502 175.328 -0.113 0.000 1.087 210 H CA 2.198 58.180 56.048 -0.110 0.000 1.291 210 H CB -0.248 29.471 29.762 -0.071 0.000 1.369 210 H HN 0.322 nan 8.280 nan 0.000 0.492 211 L N -0.117 121.146 121.223 0.067 0.000 1.990 211 L HA -0.268 4.077 4.340 0.008 0.000 0.213 211 L C 3.105 179.946 176.870 -0.047 0.000 1.072 211 L CA 1.666 56.507 54.840 0.001 0.000 0.755 211 L CB -0.455 41.572 42.059 -0.054 0.000 0.889 211 L HN 0.273 nan 8.230 nan 0.000 0.432 212 M N -0.829 118.684 119.600 -0.145 0.000 2.117 212 M HA -0.217 4.268 4.480 0.008 0.000 0.262 212 M C 2.365 178.646 176.300 -0.030 0.000 1.065 212 M CA 1.727 56.937 55.300 -0.149 0.000 1.114 212 M CB -0.436 31.970 32.600 -0.323 0.000 1.361 212 M HN 0.244 nan 8.290 nan 0.000 0.408 213 L N -0.143 121.053 121.223 -0.045 0.000 2.042 213 L HA -0.227 4.117 4.340 0.008 0.000 0.210 213 L C 2.333 179.216 176.870 0.021 0.000 1.076 213 L CA 1.484 56.348 54.840 0.040 0.000 0.749 213 L CB -0.622 41.424 42.059 -0.022 0.000 0.893 213 L HN 0.353 nan 8.230 nan 0.000 0.432 214 E N -0.629 119.581 120.200 0.017 0.000 2.072 214 E HA -0.209 4.146 4.350 0.008 0.000 0.191 214 E C 2.239 178.857 176.600 0.030 0.000 0.985 214 E CA 0.766 57.187 56.400 0.036 0.000 0.801 214 E CB 0.040 29.787 29.700 0.079 0.000 0.750 214 E HN 0.421 nan 8.360 nan 0.000 0.452 215 Q N 0.090 119.900 119.800 0.017 0.000 2.291 215 Q HA -0.079 4.266 4.340 0.008 0.000 0.205 215 Q C 1.956 177.969 176.000 0.022 0.000 0.970 215 Q CA 0.797 56.606 55.803 0.011 0.000 0.876 215 Q CB 0.038 28.765 28.738 -0.018 0.000 0.935 215 Q HN 0.374 nan 8.270 nan 0.000 0.455 216 L N -0.809 120.430 121.223 0.026 0.000 2.591 216 L HA 0.112 4.457 4.340 0.008 0.000 0.228 216 L C 1.132 178.016 176.870 0.024 0.000 1.133 216 L CA 0.472 55.326 54.840 0.023 0.000 0.880 216 L CB -0.154 41.926 42.059 0.034 0.000 1.033 216 L HN 0.323 nan 8.230 nan 0.000 0.450 217 G N -0.877 107.942 108.800 0.032 0.000 2.157 217 G HA2 -0.267 3.698 3.960 0.008 0.000 0.248 217 G HA3 -0.267 3.698 3.960 0.008 0.000 0.248 217 G C 0.381 175.294 174.900 0.022 0.000 0.979 217 G CA -0.013 45.106 45.100 0.031 0.000 0.650 217 G HN 0.330 nan 8.290 nan 0.000 0.529 218 C N 0.563 119.875 119.300 0.020 0.000 2.689 218 C HA 0.505 4.970 4.460 0.008 0.000 0.409 218 C C 1.011 176.001 174.990 0.001 0.000 1.293 218 C CA -0.138 58.888 59.018 0.013 0.000 2.136 218 C CB 0.903 28.654 27.740 0.019 0.000 2.719 218 C HN 0.614 nan 8.230 nan 0.000 0.644 219 E N 0.963 121.164 120.200 0.000 0.000 2.167 219 E HA 0.462 4.817 4.350 0.008 0.000 0.284 219 E C -1.178 175.401 176.600 -0.035 0.000 1.016 219 E CA -0.256 56.139 56.400 -0.007 0.000 0.817 219 E CB 0.652 30.356 29.700 0.007 0.000 1.080 219 E HN 0.520 nan 8.360 nan 0.000 0.397 220 V N 6.398 126.262 119.914 -0.084 0.000 2.435 220 V HA 0.341 4.466 4.120 0.008 0.000 0.290 220 V C -0.146 175.877 176.094 -0.118 0.000 1.030 220 V CA -0.693 61.502 62.300 -0.175 0.000 0.881 220 V CB 1.330 32.860 31.823 -0.489 0.000 0.983 220 V HN 0.626 nan 8.190 nan 0.000 0.445 221 I N 4.223 124.752 120.570 -0.068 0.000 2.388 221 I HA 0.325 4.500 4.170 0.008 0.000 0.281 221 I C 0.193 176.317 176.117 0.012 0.000 1.046 221 I CA 0.113 61.408 61.300 -0.008 0.000 1.187 221 I CB 0.728 38.740 38.000 0.019 0.000 1.351 221 I HN 0.572 nan 8.210 nan 0.000 0.472 222 N N 5.079 123.801 118.700 0.036 0.000 2.415 222 N HA 0.253 4.998 4.740 0.008 0.000 0.246 222 N C 0.481 176.047 175.510 0.094 0.000 1.078 222 N CA -0.414 52.692 53.050 0.094 0.000 0.942 222 N CB 0.720 39.336 38.487 0.215 0.000 1.140 222 N HN 0.481 nan 8.380 nan 0.000 0.501 223 L N 3.108 124.394 121.223 0.106 0.000 2.591 223 L HA 0.370 4.714 4.340 0.008 0.000 0.228 223 L C 1.382 178.285 176.870 0.055 0.000 1.133 223 L CA 0.385 55.260 54.840 0.059 0.000 0.880 223 L CB -0.942 41.126 42.059 0.015 0.000 1.033 223 L HN 0.806 nan 8.230 nan 0.000 0.450 224 G N -0.233 108.624 108.800 0.094 0.000 2.584 224 G HA2 -0.241 3.724 3.960 0.008 0.000 0.229 224 G HA3 -0.241 3.724 3.960 0.008 0.000 0.229 224 G C -0.199 174.763 174.900 0.103 0.000 1.320 224 G CA -0.448 44.700 45.100 0.079 0.000 0.891 224 G HN 0.032 nan 8.290 nan 0.000 0.573 225 I N 1.327 121.940 120.570 0.073 0.000 2.325 225 I HA 0.310 4.485 4.170 0.008 0.000 0.291 225 I C 0.336 176.480 176.117 0.045 0.000 1.019 225 I CA -0.742 60.605 61.300 0.078 0.000 1.302 225 I CB 0.988 39.024 38.000 0.060 0.000 1.401 225 I HN 0.257 nan 8.210 nan 0.000 0.485 226 I N 6.120 126.721 120.570 0.052 0.000 2.396 226 I HA 0.263 4.438 4.170 0.008 0.000 0.292 226 I C 0.596 176.728 176.117 0.025 0.000 0.999 226 I CA -0.468 60.822 61.300 -0.017 0.000 1.310 226 I CB 1.091 39.020 38.000 -0.118 0.000 1.404 226 I HN 0.656 nan 8.210 nan 0.000 0.496 227 R N 4.765 125.264 120.500 -0.001 0.000 2.590 227 R HA 0.020 4.364 4.340 0.008 0.000 0.274 227 R C -0.035 176.280 176.300 0.025 0.000 1.061 227 R CA -0.213 55.889 56.100 0.002 0.000 1.081 227 R CB 0.446 30.731 30.300 -0.024 0.000 0.984 227 R HN 0.647 nan 8.270 nan 0.000 0.448 228 D N 2.995 123.415 120.400 0.033 0.000 2.994 228 D HA 0.059 4.704 4.640 0.008 0.000 0.240 228 D C -1.112 175.132 176.300 -0.093 0.000 1.195 228 D CA -0.416 53.653 54.000 0.115 0.000 0.957 228 D CB -0.310 40.573 40.800 0.138 0.000 1.105 228 D HN 0.637 nan 8.370 nan 0.000 0.477 229 D N -2.587 117.702 120.400 -0.184 0.000 2.570 229 D HA 0.316 4.961 4.640 0.008 0.000 0.244 229 D C -2.190 173.925 176.300 -0.310 0.000 1.178 229 D CA -1.766 51.915 54.000 -0.532 0.000 0.881 229 D CB 1.723 42.232 40.800 -0.486 0.000 1.453 229 D HN -0.286 nan 8.370 nan 0.000 0.447 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 0.732 178.127 177.300 0.159 0.000 1.150 230 P CA 1.499 64.623 63.100 0.040 0.000 0.843 230 P CB -0.055 31.680 31.700 0.059 0.000 0.787 231 H N 0.194 119.249 119.070 -0.025 0.000 2.307 231 H HA 0.105 4.665 4.556 0.008 0.000 0.303 231 H C 2.133 177.453 175.328 -0.012 0.000 1.073 231 H CA 1.240 57.277 56.048 -0.017 0.000 1.338 231 H CB -1.443 28.299 29.762 -0.035 0.000 1.389 231 H HN 0.094 nan 8.280 nan 0.000 0.503 232 A N 1.435 124.301 122.820 0.077 0.000 2.015 232 A HA -0.055 4.270 4.320 0.008 0.000 0.219 232 A C 2.534 180.109 177.584 -0.014 0.000 1.163 232 A CA 0.869 52.913 52.037 0.011 0.000 0.646 232 A CB -0.738 18.247 19.000 -0.025 0.000 0.806 232 A HN 0.340 nan 8.150 nan 0.000 0.448 233 L N -0.981 120.277 121.223 0.058 0.000 2.072 233 L HA -0.118 4.227 4.340 0.008 0.000 0.205 233 L C 2.754 179.711 176.870 0.146 0.000 1.079 233 L CA 1.247 56.140 54.840 0.089 0.000 0.752 233 L CB -0.423 41.805 42.059 0.282 0.000 0.906 233 L HN 0.413 nan 8.230 nan 0.000 0.436 234 R N -0.319 120.279 120.500 0.163 0.000 2.083 234 R HA -0.201 4.144 4.340 0.008 0.000 0.237 234 R C 2.283 178.635 176.300 0.088 0.000 1.137 234 R CA 1.559 57.748 56.100 0.148 0.000 0.951 234 R CB -0.476 29.881 30.300 0.096 0.000 0.851 234 R HN 0.440 nan 8.270 nan 0.000 0.434 235 A N 1.197 124.031 122.820 0.024 0.000 1.883 235 A HA -0.157 4.168 4.320 0.008 0.000 0.217 235 A C 2.396 179.931 177.584 -0.083 0.000 1.186 235 A CA 1.795 53.819 52.037 -0.021 0.000 0.624 235 A CB -0.750 18.232 19.000 -0.031 0.000 0.822 235 A HN 0.428 nan 8.150 nan 0.000 0.444 236 A N -1.019 121.677 122.820 -0.208 0.000 1.865 236 A HA -0.111 4.214 4.320 0.008 0.000 0.217 236 A C 2.039 179.390 177.584 -0.388 0.000 1.191 236 A CA 1.653 53.406 52.037 -0.473 0.000 0.623 236 A CB -0.922 17.490 19.000 -0.981 0.000 0.826 236 A HN 0.510 nan 8.150 nan 0.000 0.444 237 F N -0.232 119.612 119.950 -0.177 0.000 2.126 237 F HA -0.195 4.338 4.527 0.010 0.000 0.299 237 F C 2.203 177.991 175.800 -0.020 0.000 1.096 237 F CA 1.573 59.561 58.000 -0.020 0.000 1.255 237 F CB -0.294 38.694 39.000 -0.019 0.000 0.997 237 F HN 0.145 nan 8.300 nan 0.000 0.479 238 I N -0.218 120.430 120.570 0.131 0.000 2.202 238 I HA -0.280 3.895 4.170 0.008 0.000 0.242 238 I C 2.474 178.613 176.117 0.037 0.000 1.091 238 I CA 1.565 62.904 61.300 0.065 0.000 1.368 238 I CB -0.480 37.539 38.000 0.031 0.000 1.058 238 I HN 0.166 nan 8.210 nan 0.000 0.410 239 E N 1.343 121.546 120.200 0.006 0.000 2.023 239 E HA -0.287 4.068 4.350 0.008 0.000 0.196 239 E C 2.271 178.886 176.600 0.025 0.000 1.003 239 E CA 1.615 58.013 56.400 -0.003 0.000 0.809 239 E CB -0.120 29.558 29.700 -0.037 0.000 0.755 239 E HN 0.451 nan 8.360 nan 0.000 0.449 240 A N 1.082 123.926 122.820 0.040 0.000 1.873 240 A HA -0.292 4.033 4.320 0.008 0.000 0.218 240 A C 2.014 179.668 177.584 0.118 0.000 1.193 240 A CA 2.248 54.350 52.037 0.107 0.000 0.629 240 A CB -1.065 18.057 19.000 0.204 0.000 0.826 240 A HN 0.541 nan 8.150 nan 0.000 0.447 241 D N -0.219 120.261 120.400 0.134 0.000 2.144 241 D HA -0.150 4.495 4.640 0.008 0.000 0.199 241 D C 2.087 178.414 176.300 0.045 0.000 0.984 241 D CA 1.919 55.976 54.000 0.096 0.000 0.834 241 D CB -0.079 40.773 40.800 0.088 0.000 0.955 241 D HN 0.491 nan 8.370 nan 0.000 0.465 242 S N -1.453 114.270 115.700 0.037 0.000 2.515 242 S HA -0.054 4.421 4.470 0.008 0.000 0.231 242 S C 1.661 176.272 174.600 0.018 0.000 0.987 242 S CA 0.474 58.684 58.200 0.017 0.000 0.936 242 S CB 0.007 63.214 63.200 0.011 0.000 0.766 242 S HN 0.354 nan 8.310 nan 0.000 0.528 243 Q N -0.192 119.625 119.800 0.030 0.000 2.140 243 Q HA 0.536 4.881 4.340 0.008 0.000 0.227 243 Q C -0.059 175.962 176.000 0.036 0.000 0.798 243 Q CA 0.110 55.930 55.803 0.028 0.000 0.987 243 Q CB 1.555 30.311 28.738 0.029 0.000 1.161 243 Q HN 0.656 nan 8.270 nan 0.000 0.480 244 A N -0.331 122.516 122.820 0.046 0.000 2.527 244 A HA 0.392 4.716 4.320 0.008 0.000 0.293 244 A C -0.441 177.179 177.584 0.060 0.000 1.117 244 A CA -0.561 51.511 52.037 0.058 0.000 0.723 244 A CB 1.219 20.266 19.000 0.079 0.000 1.313 244 A HN 0.002 nan 8.150 nan 0.000 0.411 245 D N -0.527 119.920 120.400 0.079 0.000 2.183 245 D HA 0.122 4.767 4.640 0.008 0.000 0.205 245 D C 0.166 176.568 176.300 0.169 0.000 0.962 245 D CA 1.606 55.673 54.000 0.111 0.000 0.849 245 D CB 0.402 41.279 40.800 0.127 0.000 0.978 245 D HN 0.228 nan 8.370 nan 0.000 0.488 246 V N 1.154 121.164 119.914 0.161 0.000 2.841 246 V HA 0.328 4.452 4.120 0.008 0.000 0.310 246 V C -0.239 175.950 176.094 0.158 0.000 1.090 246 V CA -0.864 61.554 62.300 0.196 0.000 0.930 246 V CB 2.929 34.861 31.823 0.183 0.000 1.014 246 V HN -0.265 nan 8.190 nan 0.000 0.425 247 V N 5.246 125.275 119.914 0.193 0.000 2.495 247 V HA 0.580 4.705 4.120 0.008 0.000 0.298 247 V C -0.434 175.699 176.094 0.065 0.000 1.031 247 V CA -0.405 62.018 62.300 0.205 0.000 0.871 247 V CB 1.807 33.873 31.823 0.405 0.000 0.988 247 V HN 0.691 nan 8.190 nan 0.000 0.432 248 I N 3.166 123.695 120.570 -0.068 0.000 2.436 248 I HA 0.374 4.549 4.170 0.008 0.000 0.289 248 I C 0.108 175.987 176.117 -0.396 0.000 1.010 248 I CA -0.355 60.807 61.300 -0.230 0.000 1.098 248 I CB 2.127 40.077 38.000 -0.083 0.000 1.266 248 I HN 0.599 nan 8.210 nan 0.000 0.434 249 S N 3.472 118.912 115.700 -0.433 0.000 2.416 249 S HA 0.146 4.621 4.470 0.008 0.000 0.287 249 S C 1.149 175.623 174.600 -0.211 0.000 1.139 249 S CA -0.562 57.368 58.200 -0.450 0.000 1.058 249 S CB 0.672 63.774 63.200 -0.164 0.000 0.967 249 S HN 0.728 nan 8.310 nan 0.000 0.495 250 S N 3.484 119.083 115.700 -0.168 0.000 2.561 250 S HA 0.414 4.889 4.470 0.008 0.000 0.225 250 S C 0.940 175.532 174.600 -0.014 0.000 0.977 250 S CA 0.041 58.202 58.200 -0.065 0.000 0.926 250 S CB -0.362 62.803 63.200 -0.058 0.000 0.769 250 S HN 1.312 nan 8.310 nan 0.000 0.533 251 G N -1.807 106.988 108.800 -0.007 0.000 2.376 251 G HA2 0.516 4.481 3.960 0.008 0.000 0.302 251 G HA3 0.516 4.481 3.960 0.008 0.000 0.302 251 G C 0.240 175.172 174.900 0.054 0.000 1.586 251 G CA -0.179 44.943 45.100 0.037 0.000 0.907 251 G HN 1.141 nan 8.290 nan 0.000 0.655 252 G N -1.533 107.307 108.800 0.068 0.000 2.284 252 G HA2 -0.066 3.899 3.960 0.008 0.000 0.230 252 G HA3 -0.066 3.899 3.960 0.008 0.000 0.230 252 G C 0.556 175.499 174.900 0.072 0.000 1.021 252 G CA 0.683 45.826 45.100 0.073 0.000 0.619 252 G HN 1.774 nan 8.290 nan 0.000 0.510 253 V N 2.187 122.166 119.914 0.108 0.000 2.498 253 V HA 0.602 4.727 4.120 0.008 0.000 0.279 253 V C 1.364 177.539 176.094 0.135 0.000 1.048 253 V CA 0.367 62.753 62.300 0.143 0.000 0.967 253 V CB 1.497 33.485 31.823 0.276 0.000 0.988 253 V HN 0.776 nan 8.190 nan 0.000 0.473 254 S N 3.543 119.294 115.700 0.084 0.000 2.573 254 S HA 0.013 4.488 4.470 0.008 0.000 0.297 254 S C 0.583 175.327 174.600 0.240 0.000 1.280 254 S CA 0.166 58.419 58.200 0.089 0.000 1.061 254 S CB 0.538 63.728 63.200 -0.016 0.000 0.812 254 S HN 1.162 nan 8.310 nan 0.000 0.500 255 V N 2.499 122.540 119.914 0.212 0.000 3.006 255 V HA 0.733 4.858 4.120 0.008 0.000 0.357 255 V C 1.101 177.390 176.094 0.325 0.000 1.377 255 V CA 0.353 62.846 62.300 0.321 0.000 1.198 255 V CB -0.421 31.533 31.823 0.218 0.000 1.216 255 V HN 1.150 nan 8.190 nan 0.000 0.520 256 G N -0.340 108.512 108.800 0.087 0.000 3.611 256 G HA2 -0.092 3.873 3.960 0.008 0.000 0.217 256 G HA3 -0.092 3.873 3.960 0.008 0.000 0.217 256 G C -0.026 174.749 174.900 -0.208 0.000 1.023 256 G CA -0.287 44.739 45.100 -0.123 0.000 0.887 256 G HN 0.437 nan 8.290 nan 0.000 0.420 257 E N 1.367 121.504 120.200 -0.105 0.000 2.392 257 E HA 0.483 4.838 4.350 0.008 0.000 0.264 257 E C 0.501 177.015 176.600 -0.144 0.000 1.024 257 E CA 0.401 56.745 56.400 -0.094 0.000 0.903 257 E CB 1.411 31.087 29.700 -0.039 0.000 0.963 257 E HN 0.644 nan 8.360 nan 0.000 0.432 258 A N 3.742 126.491 122.820 -0.118 0.000 2.451 258 A HA 0.310 4.635 4.320 0.008 0.000 0.266 258 A C -0.039 177.499 177.584 -0.077 0.000 1.119 258 A CA -0.118 51.851 52.037 -0.113 0.000 0.786 258 A CB -0.122 18.831 19.000 -0.078 0.000 1.061 258 A HN 0.681 nan 8.150 nan 0.000 0.503 259 D N 0.607 120.954 120.400 -0.090 0.000 2.792 259 D HA 0.108 4.753 4.640 0.008 0.000 0.335 259 D C 0.298 176.552 176.300 -0.076 0.000 1.353 259 D CA 0.007 53.972 54.000 -0.060 0.000 0.839 259 D CB -0.332 40.417 40.800 -0.085 0.000 1.396 259 D HN 0.399 nan 8.370 nan 0.000 0.479 260 Y N -0.921 119.383 120.300 0.006 0.000 2.274 260 Y HA -0.060 4.495 4.550 0.008 0.000 0.290 260 Y C 2.182 178.101 175.900 0.032 0.000 1.145 260 Y CA 2.186 60.294 58.100 0.013 0.000 1.203 260 Y CB -1.542 36.925 38.460 0.011 0.000 0.984 260 Y HN 0.473 nan 8.280 nan 0.000 0.533 261 T N -1.388 112.723 114.554 -0.739 0.000 2.777 261 T HA -0.208 4.147 4.350 0.008 0.000 0.266 261 T C 1.858 176.490 174.700 -0.114 0.000 1.040 261 T CA 1.593 63.476 62.100 -0.363 0.000 1.141 261 T CB -0.491 68.173 68.868 -0.340 0.000 0.868 261 T HN 0.477 nan 8.240 nan 0.000 0.444 262 K N 0.781 121.102 120.400 -0.133 0.000 2.063 262 K HA -0.152 4.173 4.320 0.008 0.000 0.208 262 K C 2.666 179.228 176.600 -0.062 0.000 1.048 262 K CA 1.882 58.112 56.287 -0.095 0.000 0.928 262 K CB -0.566 31.807 32.500 -0.212 0.000 0.713 262 K HN 0.554 nan 8.250 nan 0.000 0.442 263 T N -0.527 113.998 114.554 -0.047 0.000 2.904 263 T HA -0.055 4.299 4.350 0.008 0.000 0.267 263 T C 1.867 176.552 174.700 -0.025 0.000 1.059 263 T CA 0.952 63.039 62.100 -0.022 0.000 1.137 263 T CB -0.167 68.705 68.868 0.006 0.000 0.879 263 T HN 0.225 nan 8.240 nan 0.000 0.467 264 I N 0.384 120.948 120.570 -0.009 0.000 2.315 264 I HA -0.010 4.165 4.170 0.008 0.000 0.248 264 I C 2.548 178.539 176.117 -0.209 0.000 1.117 264 I CA 0.851 62.124 61.300 -0.044 0.000 1.404 264 I CB -0.251 37.790 38.000 0.068 0.000 1.071 264 I HN 0.264 nan 8.210 nan 0.000 0.419 265 L N 0.327 121.402 121.223 -0.247 0.000 2.012 265 L HA -0.258 4.087 4.340 0.008 0.000 0.210 265 L C 2.415 179.115 176.870 -0.284 0.000 1.073 265 L CA 1.734 56.320 54.840 -0.423 0.000 0.748 265 L CB -0.407 41.508 42.059 -0.241 0.000 0.891 265 L HN 0.285 nan 8.230 nan 0.000 0.431 266 E N -0.798 119.333 120.200 -0.115 0.000 2.268 266 E HA -0.244 4.111 4.350 0.008 0.000 0.195 266 E C 1.916 178.458 176.600 -0.096 0.000 0.995 266 E CA 0.668 57.028 56.400 -0.067 0.000 0.836 266 E CB 0.099 29.798 29.700 -0.001 0.000 0.763 266 E HN 0.456 nan 8.360 nan 0.000 0.491 267 E N 0.244 120.376 120.200 -0.113 0.000 2.076 267 E HA -0.143 4.212 4.350 0.008 0.000 0.190 267 E C 1.452 177.970 176.600 -0.137 0.000 0.979 267 E CA 0.611 56.952 56.400 -0.100 0.000 0.807 267 E CB 0.293 29.949 29.700 -0.074 0.000 0.761 267 E HN 0.112 nan 8.360 nan 0.000 0.454 268 L N -0.510 120.583 121.223 -0.217 0.000 2.513 268 L HA 0.308 4.653 4.340 0.008 0.000 0.222 268 L C 0.938 177.648 176.870 -0.267 0.000 1.096 268 L CA 0.749 55.440 54.840 -0.248 0.000 0.857 268 L CB 0.795 42.639 42.059 -0.358 0.000 1.026 268 L HN 0.112 nan 8.230 nan 0.000 0.469 269 G N -1.507 107.124 108.800 -0.282 0.000 2.827 269 G HA2 0.526 4.491 3.960 0.008 0.000 0.296 269 G HA3 0.526 4.491 3.960 0.008 0.000 0.296 269 G C -1.250 173.528 174.900 -0.204 0.000 1.362 269 G CA -0.429 44.511 45.100 -0.267 0.000 0.809 269 G HN -0.087 nan 8.290 nan 0.000 0.522 270 E N 0.968 121.053 120.200 -0.192 0.000 2.346 270 E HA 0.334 4.689 4.350 0.008 0.000 0.239 270 E C -0.804 175.688 176.600 -0.179 0.000 0.943 270 E CA -0.404 55.914 56.400 -0.136 0.000 0.751 270 E CB 1.762 31.409 29.700 -0.089 0.000 1.241 270 E HN 0.205 nan 8.360 nan 0.000 0.423 271 I N 1.383 121.823 120.570 -0.216 0.000 2.465 271 I HA 0.497 4.672 4.170 0.008 0.000 0.291 271 I C 0.216 176.062 176.117 -0.452 0.000 1.014 271 I CA -0.950 60.118 61.300 -0.388 0.000 1.093 271 I CB 1.549 39.268 38.000 -0.468 0.000 1.267 271 I HN 0.297 nan 8.210 nan 0.000 0.431 272 A N 6.054 128.527 122.820 -0.579 0.000 2.312 272 A HA 0.824 5.149 4.320 0.008 0.000 0.328 272 A C -1.211 175.783 177.584 -0.982 0.000 1.158 272 A CA -0.338 51.375 52.037 -0.541 0.000 0.821 272 A CB 0.534 19.316 19.000 -0.364 0.000 1.170 272 A HN 0.458 nan 8.150 nan 0.000 0.490 273 F N 1.986 121.831 119.950 -0.174 0.000 2.366 273 F HA 0.368 4.899 4.527 0.007 0.000 0.366 273 F C -0.526 175.349 175.800 0.126 0.000 1.096 273 F CA -0.451 57.504 58.000 -0.075 0.000 1.060 273 F CB 0.918 39.920 39.000 0.004 0.000 1.282 273 F HN 0.501 nan 8.300 nan 0.000 0.450 274 W N 3.399 124.824 121.300 0.209 0.000 2.381 274 W HA 0.441 5.104 4.660 0.005 0.000 0.329 274 W C -0.132 176.503 176.519 0.194 0.000 1.157 274 W CA -1.359 56.102 57.345 0.194 0.000 1.240 274 W CB 0.933 30.512 29.460 0.199 0.000 1.199 274 W HN 0.164 nan 8.180 nan 0.000 0.579 275 K N 3.985 124.613 120.400 0.379 0.000 2.404 275 K HA 0.339 4.664 4.320 0.008 0.000 0.257 275 K C -0.573 176.140 176.600 0.187 0.000 1.026 275 K CA -1.117 55.320 56.287 0.251 0.000 0.951 275 K CB 1.166 33.775 32.500 0.180 0.000 1.203 275 K HN 0.107 nan 8.250 nan 0.000 0.446 276 L N 1.569 122.904 121.223 0.186 0.000 2.371 276 L HA 0.232 4.576 4.340 0.008 0.000 0.272 276 L C 0.917 177.834 176.870 0.078 0.000 1.124 276 L CA -0.250 54.656 54.840 0.111 0.000 0.816 276 L CB 0.828 42.955 42.059 0.114 0.000 1.129 276 L HN 0.687 nan 8.230 nan 0.000 0.448 277 A N 6.002 128.848 122.820 0.044 0.000 3.051 277 A HA 0.424 4.749 4.320 0.008 0.000 0.257 277 A C 0.178 177.796 177.584 0.056 0.000 1.785 277 A CA -0.071 51.990 52.037 0.040 0.000 1.420 277 A CB -1.433 17.575 19.000 0.014 0.000 1.063 277 A HN 0.622 nan 8.150 nan 0.000 0.630 278 I N -3.362 117.256 120.570 0.081 0.000 3.145 278 I HA 0.844 5.019 4.170 0.008 0.000 0.313 278 I C -0.816 175.372 176.117 0.118 0.000 1.122 278 I CA -1.356 60.017 61.300 0.122 0.000 0.987 278 I CB 2.397 40.483 38.000 0.145 0.000 1.236 278 I HN 0.069 nan 8.210 nan 0.000 0.453 279 K N 2.832 123.326 120.400 0.158 0.000 2.542 279 K HA 0.550 4.874 4.320 0.008 0.000 0.259 279 K C -2.920 173.788 176.600 0.179 0.000 0.932 279 K CA -1.576 54.791 56.287 0.133 0.000 0.820 279 K CB 2.644 35.197 32.500 0.088 0.000 1.345 279 K HN 0.431 nan 8.250 nan 0.000 0.432 280 P HA 0.130 nan 4.420 nan 0.000 0.272 280 P C 0.275 177.644 177.300 0.116 0.000 1.248 280 P CA 0.656 63.830 63.100 0.123 0.000 0.799 280 P CB 0.380 32.160 31.700 0.134 0.000 0.997 281 G N -0.158 108.713 108.800 0.117 0.000 2.587 281 G HA2 -0.107 3.858 3.960 0.008 0.000 0.212 281 G HA3 -0.107 3.858 3.960 0.008 0.000 0.212 281 G C -0.008 174.962 174.900 0.117 0.000 1.327 281 G CA 0.601 45.772 45.100 0.118 0.000 0.898 281 G HN 0.893 nan 8.290 nan 0.000 0.551 282 K N -2.353 118.126 120.400 0.131 0.000 1.984 282 K HA 0.004 4.329 4.320 0.008 0.000 0.160 282 K C -2.604 174.114 176.600 0.196 0.000 2.589 282 K CA 0.722 57.095 56.287 0.142 0.000 1.234 282 K CB -0.598 31.977 32.500 0.125 0.000 2.858 282 K HN 0.675 nan 8.250 nan 0.000 0.360 283 P HA 0.339 nan 4.420 nan 0.000 0.282 283 P C -1.170 176.341 177.300 0.353 0.000 1.249 283 P CA 0.078 63.338 63.100 0.266 0.000 0.806 283 P CB 0.577 32.405 31.700 0.214 0.000 0.984 284 F N 1.208 121.265 119.950 0.179 0.000 2.622 284 F HA 0.578 5.110 4.527 0.009 0.000 0.318 284 F C -1.721 174.095 175.800 0.025 0.000 1.135 284 F CA -0.802 57.268 58.000 0.117 0.000 1.015 284 F CB 1.374 40.469 39.000 0.159 0.000 1.275 284 F HN 0.455 nan 8.300 nan 0.000 0.457 285 A N 5.394 127.847 122.820 -0.611 0.000 2.304 285 A HA 0.818 5.143 4.320 0.008 0.000 0.323 285 A C -2.082 174.880 177.584 -1.037 0.000 1.195 285 A CA -0.456 51.149 52.037 -0.721 0.000 0.826 285 A CB 0.729 19.540 19.000 -0.315 0.000 1.184 285 A HN 0.797 nan 8.150 nan 0.000 0.496 286 F N 1.665 120.980 119.950 -1.058 0.000 2.596 286 F HA 0.690 5.222 4.527 0.007 0.000 0.311 286 F C 0.173 175.704 175.800 -0.449 0.000 1.116 286 F CA 0.552 58.077 58.000 -0.792 0.000 0.957 286 F CB 1.817 40.289 39.000 -0.880 0.000 1.250 286 F HN 1.160 nan 8.300 nan 0.000 0.444 287 G N 4.426 112.573 108.800 -1.088 0.000 2.356 287 G HA2 0.247 4.212 3.960 0.008 0.000 0.281 287 G HA3 0.247 4.212 3.960 0.008 0.000 0.281 287 G C -2.119 172.565 174.900 -0.361 0.000 1.246 287 G CA -1.005 43.665 45.100 -0.717 0.000 0.889 287 G HN 0.604 nan 8.290 nan 0.000 0.486 288 K N 0.520 120.777 120.400 -0.238 0.000 2.274 288 K HA 0.672 4.997 4.320 0.008 0.000 0.262 288 K C -0.360 176.064 176.600 -0.292 0.000 0.961 288 K CA -0.491 55.592 56.287 -0.340 0.000 0.833 288 K CB 1.238 33.499 32.500 -0.398 0.000 1.102 288 K HN 0.389 nan 8.250 nan 0.000 0.436 289 L N 1.148 122.203 121.223 -0.280 0.000 2.544 289 L HA 0.249 4.594 4.340 0.008 0.000 0.256 289 L C 1.724 178.455 176.870 -0.232 0.000 1.097 289 L CA -0.380 54.325 54.840 -0.224 0.000 0.812 289 L CB 1.137 43.120 42.059 -0.127 0.000 1.440 289 L HN 0.680 nan 8.230 nan 0.000 0.496 290 S N -0.055 115.544 115.700 -0.167 0.000 2.382 290 S HA -0.081 4.394 4.470 0.008 0.000 0.228 290 S C 0.910 175.411 174.600 -0.164 0.000 1.027 290 S CA 1.271 59.382 58.200 -0.150 0.000 0.991 290 S CB -0.164 62.975 63.200 -0.102 0.000 0.823 290 S HN 0.592 nan 8.310 nan 0.000 0.469 291 N N 0.346 118.953 118.700 -0.154 0.000 2.184 291 N HA 0.161 4.906 4.740 0.008 0.000 0.234 291 N C -0.620 174.788 175.510 -0.170 0.000 1.282 291 N CA 0.202 53.167 53.050 -0.142 0.000 0.877 291 N CB 1.250 39.694 38.487 -0.073 0.000 1.184 291 N HN 0.413 nan 8.380 nan 0.000 0.510 292 S N -0.966 114.586 115.700 -0.247 0.000 2.615 292 S HA 0.569 5.044 4.470 0.008 0.000 0.269 292 S C -1.778 172.597 174.600 -0.375 0.000 1.161 292 S CA -0.925 57.143 58.200 -0.221 0.000 0.817 292 S CB 1.300 64.494 63.200 -0.010 0.000 1.131 292 S HN 0.169 nan 8.310 nan 0.000 0.467 293 W N 0.832 122.140 121.300 0.014 0.000 2.438 293 W HA 0.699 5.363 4.660 0.007 0.000 0.324 293 W C -0.513 176.015 176.519 0.017 0.000 1.119 293 W CA -0.577 56.740 57.345 -0.047 0.000 1.221 293 W CB 1.083 30.546 29.460 0.006 0.000 1.253 293 W HN 0.621 nan 8.180 nan 0.000 0.555 294 F N 2.967 122.913 119.950 -0.006 0.000 2.469 294 F HA 0.663 5.194 4.527 0.008 0.000 0.332 294 F C -0.778 174.961 175.800 -0.102 0.000 1.103 294 F CA -1.335 56.639 58.000 -0.044 0.000 0.979 294 F CB 0.817 39.755 39.000 -0.104 0.000 1.137 294 F HN 0.203 nan 8.300 nan 0.000 0.463 295 C N 4.170 122.922 119.300 -0.913 0.000 2.397 295 C HA 0.756 5.221 4.460 0.008 0.000 0.325 295 C C 0.298 174.550 174.990 -1.230 0.000 1.201 295 C CA -0.949 57.600 59.018 -0.781 0.000 1.377 295 C CB 0.607 28.306 27.740 -0.069 0.000 2.038 295 C HN 1.078 nan 8.230 nan 0.000 0.457 296 G N 3.558 111.683 108.800 -1.126 0.000 2.422 296 G HA2 0.639 4.604 3.960 0.008 0.000 0.317 296 G HA3 0.639 4.604 3.960 0.008 0.000 0.317 296 G C -0.797 174.012 174.900 -0.151 0.000 1.210 296 G CA -0.299 44.471 45.100 -0.550 0.000 0.930 296 G HN 0.698 nan 8.290 nan 0.000 0.468 297 L N 3.822 125.048 121.223 0.005 0.000 2.343 297 L HA 0.456 4.801 4.340 0.008 0.000 0.275 297 L C -1.679 175.271 176.870 0.133 0.000 1.056 297 L CA -2.081 52.851 54.840 0.152 0.000 0.804 297 L CB 2.085 44.229 42.059 0.141 0.000 1.203 297 L HN 0.331 nan 8.230 nan 0.000 0.440 298 P HA 0.022 nan 4.420 nan 0.000 0.272 298 P C 0.358 177.726 177.300 0.114 0.000 1.240 298 P CA -0.204 62.980 63.100 0.141 0.000 0.791 298 P CB 0.775 32.569 31.700 0.157 0.000 0.978 299 G N 0.622 109.482 108.800 0.100 0.000 2.494 299 G HA2 -0.116 3.849 3.960 0.008 0.000 0.216 299 G HA3 -0.116 3.849 3.960 0.008 0.000 0.216 299 G C 0.695 175.647 174.900 0.088 0.000 1.140 299 G CA 0.117 45.266 45.100 0.082 0.000 0.801 299 G HN 0.623 nan 8.290 nan 0.000 0.536 300 N N 0.987 119.751 118.700 0.108 0.000 2.483 300 N HA 0.183 4.928 4.740 0.008 0.000 0.264 300 N C -1.315 174.284 175.510 0.149 0.000 1.197 300 N CA -1.067 52.059 53.050 0.125 0.000 0.927 300 N CB 1.601 40.172 38.487 0.140 0.000 1.065 300 N HN -0.150 nan 8.380 nan 0.000 0.461 301 P HA -0.188 nan 4.420 nan 0.000 0.215 301 P C 1.108 178.643 177.300 0.393 0.000 1.153 301 P CA 0.832 64.049 63.100 0.195 0.000 0.853 301 P CB 0.213 31.974 31.700 0.102 0.000 0.788 302 V N -0.460 119.708 119.914 0.423 0.000 2.295 302 V HA -0.222 3.903 4.120 0.008 0.000 0.246 302 V C 2.388 178.668 176.094 0.310 0.000 1.049 302 V CA 2.352 64.912 62.300 0.434 0.000 1.024 302 V CB -1.486 30.523 31.823 0.310 0.000 0.648 302 V HN 0.147 nan 8.190 nan 0.000 0.447 303 S N 0.242 116.078 115.700 0.227 0.000 2.356 303 S HA -0.174 4.301 4.470 0.008 0.000 0.223 303 S C 2.241 176.939 174.600 0.164 0.000 1.032 303 S CA 1.484 59.788 58.200 0.174 0.000 1.005 303 S CB -0.540 62.753 63.200 0.155 0.000 0.867 303 S HN 0.650 nan 8.310 nan 0.000 0.449 304 A N 1.287 124.210 122.820 0.173 0.000 1.877 304 A HA -0.127 4.198 4.320 0.008 0.000 0.216 304 A C 2.363 180.055 177.584 0.181 0.000 1.186 304 A CA 2.146 54.280 52.037 0.162 0.000 0.620 304 A CB -1.441 17.633 19.000 0.123 0.000 0.822 304 A HN 0.468 nan 8.150 nan 0.000 0.443 305 T N 0.334 114.997 114.554 0.180 0.000 2.708 305 T HA -0.118 4.237 4.350 0.008 0.000 0.266 305 T C 1.862 176.685 174.700 0.206 0.000 1.037 305 T CA 1.294 63.489 62.100 0.157 0.000 1.146 305 T CB -0.340 68.535 68.868 0.013 0.000 0.865 305 T HN 0.302 nan 8.240 nan 0.000 0.435 306 L N 1.036 122.366 121.223 0.179 0.000 2.017 306 L HA -0.138 4.207 4.340 0.008 0.000 0.208 306 L C 2.409 179.260 176.870 -0.033 0.000 1.073 306 L CA 1.998 56.880 54.840 0.070 0.000 0.745 306 L CB -1.422 40.652 42.059 0.026 0.000 0.894 306 L HN 0.313 nan 8.230 nan 0.000 0.432 307 T N -0.043 114.510 114.554 -0.001 0.000 2.708 307 T HA -0.250 4.105 4.350 0.008 0.000 0.266 307 T C 1.603 176.248 174.700 -0.091 0.000 1.037 307 T CA 1.802 63.842 62.100 -0.101 0.000 1.146 307 T CB -0.536 68.323 68.868 -0.015 0.000 0.865 307 T HN 0.411 nan 8.240 nan 0.000 0.435 308 F N 0.619 120.545 119.950 -0.041 0.000 2.095 308 F HA -0.152 4.380 4.527 0.008 0.000 0.298 308 F C 2.173 177.950 175.800 -0.039 0.000 1.104 308 F CA 1.145 59.129 58.000 -0.027 0.000 1.232 308 F CB -0.479 38.532 39.000 0.019 0.000 0.987 308 F HN 0.177 nan 8.300 nan 0.000 0.475 309 Y N 0.636 120.959 120.300 0.039 0.000 2.181 309 Y HA -0.217 4.338 4.550 0.008 0.000 0.288 309 Y C 2.304 178.074 175.900 -0.218 0.000 1.146 309 Y CA 1.856 59.948 58.100 -0.013 0.000 1.164 309 Y CB -0.192 38.364 38.460 0.161 0.000 0.982 309 Y HN 0.102 nan 8.280 nan 0.000 0.515 310 Q N -0.772 118.957 119.800 -0.119 0.000 2.402 310 Q HA 0.107 4.452 4.340 0.008 0.000 0.206 310 Q C 1.720 177.534 176.000 -0.310 0.000 0.919 310 Q CA 0.754 56.406 55.803 -0.252 0.000 0.923 310 Q CB 0.846 29.296 28.738 -0.479 0.000 1.048 310 Q HN 0.535 nan 8.270 nan 0.000 0.515 311 L N -1.641 119.349 121.223 -0.389 0.000 2.666 311 L HA 0.088 4.433 4.340 0.008 0.000 0.184 311 L C 2.017 178.641 176.870 -0.411 0.000 1.092 311 L CA 0.229 54.805 54.840 -0.440 0.000 0.857 311 L CB -0.103 41.533 42.059 -0.705 0.000 1.281 311 L HN -0.156 nan 8.230 nan 0.000 0.489 312 V N 0.361 119.993 119.914 -0.470 0.000 2.358 312 V HA -0.278 3.847 4.120 0.008 0.000 0.246 312 V C 2.346 178.098 176.094 -0.570 0.000 1.047 312 V CA 1.972 64.000 62.300 -0.453 0.000 1.035 312 V CB -0.535 31.002 31.823 -0.478 0.000 0.658 312 V HN 0.497 nan 8.190 nan 0.000 0.452 313 Q N 0.567 119.894 119.800 -0.787 0.000 2.030 313 Q HA -0.197 4.148 4.340 0.008 0.000 0.204 313 Q C -0.084 175.702 176.000 -0.356 0.000 0.986 313 Q CA 2.627 58.070 55.803 -0.599 0.000 0.843 313 Q CB -1.004 27.366 28.738 -0.613 0.000 0.904 313 Q HN 0.527 nan 8.270 nan 0.000 0.420 314 P HA -0.156 nan 4.420 nan 0.000 0.217 314 P C 1.480 178.665 177.300 -0.191 0.000 1.150 314 P CA 0.812 63.780 63.100 -0.220 0.000 0.832 314 P CB -0.189 31.391 31.700 -0.201 0.000 0.787 315 L N -0.351 120.745 121.223 -0.213 0.000 2.013 315 L HA -0.172 4.173 4.340 0.008 0.000 0.212 315 L C 2.474 179.267 176.870 -0.129 0.000 1.073 315 L CA 1.835 56.569 54.840 -0.176 0.000 0.753 315 L CB -1.485 40.475 42.059 -0.164 0.000 0.890 315 L HN -0.164 nan 8.230 nan 0.000 0.432 316 L N -1.086 120.057 121.223 -0.134 0.000 2.093 316 L HA -0.165 4.180 4.340 0.008 0.000 0.208 316 L C 2.662 179.489 176.870 -0.073 0.000 1.085 316 L CA 1.057 55.849 54.840 -0.081 0.000 0.755 316 L CB -0.958 41.054 42.059 -0.078 0.000 0.904 316 L HN 0.378 nan 8.230 nan 0.000 0.435 317 A N 0.377 123.136 122.820 -0.101 0.000 1.883 317 A HA -0.287 4.038 4.320 0.008 0.000 0.217 317 A C 2.402 179.947 177.584 -0.066 0.000 1.186 317 A CA 2.224 54.211 52.037 -0.083 0.000 0.624 317 A CB -0.486 18.454 19.000 -0.100 0.000 0.822 317 A HN 0.339 nan 8.150 nan 0.000 0.444 318 K N -0.480 119.874 120.400 -0.076 0.000 2.057 318 K HA -0.020 4.305 4.320 0.008 0.000 0.206 318 K C 1.906 178.484 176.600 -0.036 0.000 1.050 318 K CA 1.218 57.469 56.287 -0.060 0.000 0.935 318 K CB -0.313 32.141 32.500 -0.077 0.000 0.715 318 K HN 0.448 nan 8.250 nan 0.000 0.439 319 L N 1.110 122.314 121.223 -0.032 0.000 2.079 319 L HA -0.198 4.147 4.340 0.008 0.000 0.210 319 L C 2.498 179.376 176.870 0.013 0.000 1.081 319 L CA 1.613 56.458 54.840 0.008 0.000 0.752 319 L CB -0.485 41.592 42.059 0.031 0.000 0.896 319 L HN 0.385 nan 8.230 nan 0.000 0.433 320 S N -0.802 114.896 115.700 -0.004 0.000 2.474 320 S HA -0.031 4.444 4.470 0.008 0.000 0.235 320 S C 1.651 176.248 174.600 -0.006 0.000 0.997 320 S CA 0.811 59.009 58.200 -0.004 0.000 0.949 320 S CB 0.055 63.244 63.200 -0.018 0.000 0.766 320 S HN 0.597 nan 8.310 nan 0.000 0.517 321 G N 1.134 109.929 108.800 -0.008 0.000 2.175 321 G HA2 -0.266 3.699 3.960 0.008 0.000 0.244 321 G HA3 -0.266 3.699 3.960 0.008 0.000 0.244 321 G C -0.021 174.869 174.900 -0.017 0.000 0.982 321 G CA -0.009 45.087 45.100 -0.007 0.000 0.641 321 G HN 0.665 nan 8.290 nan 0.000 0.527 322 N N 1.667 120.351 118.700 -0.028 0.000 2.374 322 N HA 0.180 4.925 4.740 0.008 0.000 0.269 322 N C 1.675 177.168 175.510 -0.030 0.000 1.310 322 N CA 1.202 54.231 53.050 -0.035 0.000 0.877 322 N CB 0.756 39.216 38.487 -0.046 0.000 1.096 322 N HN 0.564 nan 8.380 nan 0.000 0.484 323 T N 0.371 114.911 114.554 -0.023 0.000 3.188 323 T HA 0.335 4.690 4.350 0.008 0.000 0.250 323 T C 0.745 175.434 174.700 -0.018 0.000 1.077 323 T CA -0.376 61.713 62.100 -0.017 0.000 0.967 323 T CB -0.067 68.796 68.868 -0.007 0.000 1.006 323 T HN 0.489 nan 8.240 nan 0.000 0.552 324 A N 1.610 124.415 122.820 -0.025 0.000 2.462 324 A HA 0.521 4.846 4.320 0.008 0.000 0.243 324 A C 0.764 178.333 177.584 -0.024 0.000 1.076 324 A CA -0.381 51.642 52.037 -0.023 0.000 0.773 324 A CB -0.002 18.981 19.000 -0.029 0.000 1.010 324 A HN 0.475 nan 8.150 nan 0.000 0.493 325 S N 1.532 117.221 115.700 -0.018 0.000 2.575 325 S HA 0.205 4.680 4.470 0.008 0.000 0.295 325 S C 1.466 176.051 174.600 -0.024 0.000 1.267 325 S CA 0.220 58.408 58.200 -0.019 0.000 1.074 325 S CB 0.193 63.386 63.200 -0.012 0.000 0.829 325 S HN 1.153 nan 8.310 nan 0.000 0.497 326 G N 4.671 113.450 108.800 -0.034 0.000 2.494 326 G HA2 0.099 4.064 3.960 0.008 0.000 0.216 326 G HA3 0.099 4.064 3.960 0.008 0.000 0.216 326 G C 0.792 175.672 174.900 -0.034 0.000 1.140 326 G CA 0.434 45.506 45.100 -0.045 0.000 0.801 326 G HN 0.842 nan 8.290 nan 0.000 0.536 327 L N -0.636 120.574 121.223 -0.020 0.000 2.479 327 L HA 0.587 4.931 4.340 0.008 0.000 0.248 327 L C -1.745 175.134 176.870 0.015 0.000 1.205 327 L CA -1.199 53.643 54.840 0.003 0.000 0.817 327 L CB 1.607 43.668 42.059 0.003 0.000 1.162 327 L HN -0.032 nan 8.230 nan 0.000 0.486 328 P HA 0.280 nan 4.420 nan 0.000 0.300 328 P C -0.406 176.952 177.300 0.098 0.000 0.868 328 P CA 1.354 64.494 63.100 0.067 0.000 1.471 328 P CB 0.682 32.417 31.700 0.058 0.000 0.885 329 A N 0.046 122.916 122.820 0.083 0.000 2.874 329 A HA -0.119 4.206 4.320 0.008 0.000 0.286 329 A C -0.087 177.565 177.584 0.113 0.000 1.410 329 A CA 0.228 52.322 52.037 0.095 0.000 0.730 329 A CB -2.527 16.541 19.000 0.113 0.000 1.077 329 A HN 0.272 nan 8.150 nan 0.000 0.439 330 R N -0.103 120.450 120.500 0.088 0.000 2.778 330 R HA 0.753 5.098 4.340 0.008 0.000 0.277 330 R C 0.266 176.600 176.300 0.058 0.000 0.977 330 R CA -0.148 56.002 56.100 0.083 0.000 0.950 330 R CB 1.612 31.958 30.300 0.076 0.000 1.165 330 R HN 0.909 nan 8.270 nan 0.000 0.474 331 Q N 0.877 120.712 119.800 0.059 0.000 2.626 331 Q HA 0.456 4.801 4.340 0.008 0.000 0.300 331 Q C -1.310 174.732 176.000 0.069 0.000 0.988 331 Q CA -1.187 54.647 55.803 0.051 0.000 0.761 331 Q CB 2.184 30.954 28.738 0.054 0.000 1.494 331 Q HN 0.474 nan 8.270 nan 0.000 0.439 332 R N 1.007 121.558 120.500 0.085 0.000 2.445 332 R HA 0.733 5.078 4.340 0.008 0.000 0.308 332 R C -1.740 174.759 176.300 0.331 0.000 0.961 332 R CA -0.445 55.749 56.100 0.157 0.000 0.862 332 R CB 1.817 32.133 30.300 0.026 0.000 1.144 332 R HN 0.510 nan 8.270 nan 0.000 0.447 333 V N 3.921 124.066 119.914 0.385 0.000 3.087 333 V HA 0.449 4.574 4.120 0.008 0.000 0.306 333 V C -0.530 175.584 176.094 0.033 0.000 1.187 333 V CA -0.999 61.449 62.300 0.247 0.000 0.999 333 V CB 2.530 34.408 31.823 0.090 0.000 1.049 333 V HN 0.825 nan 8.190 nan 0.000 0.431 334 R N 0.964 121.266 120.500 -0.330 0.000 2.490 334 R HA 0.522 4.867 4.340 0.008 0.000 0.278 334 R C -0.332 175.821 176.300 -0.246 0.000 1.069 334 R CA -0.328 55.465 56.100 -0.511 0.000 1.080 334 R CB 1.004 30.892 30.300 -0.686 0.000 1.030 334 R HN 0.803 nan 8.270 nan 0.000 0.491 335 T N 0.535 114.967 114.554 -0.204 0.000 2.897 335 T HA 0.256 4.611 4.350 0.008 0.000 0.294 335 T C 0.734 175.348 174.700 -0.144 0.000 1.004 335 T CA -0.672 61.346 62.100 -0.137 0.000 1.106 335 T CB 1.647 70.452 68.868 -0.105 0.000 0.949 335 T HN 0.680 nan 8.240 nan 0.000 0.520 336 A N 1.999 124.750 122.820 -0.115 0.000 2.507 336 A HA 0.558 4.882 4.320 0.008 0.000 0.270 336 A C 0.711 178.247 177.584 -0.081 0.000 1.318 336 A CA -0.435 51.542 52.037 -0.100 0.000 0.924 336 A CB 0.089 19.035 19.000 -0.089 0.000 1.061 336 A HN 0.606 nan 8.150 nan 0.000 0.516 337 S N -0.627 115.025 115.700 -0.079 0.000 2.549 337 S HA 0.497 4.972 4.470 0.008 0.000 0.280 337 S C -0.284 174.278 174.600 -0.063 0.000 1.109 337 S CA -0.719 57.441 58.200 -0.066 0.000 0.905 337 S CB 1.719 64.880 63.200 -0.066 0.000 1.081 337 S HN 0.595 nan 8.310 nan 0.000 0.477 338 R N 2.175 122.643 120.500 -0.053 0.000 2.438 338 R HA 0.495 4.840 4.340 0.008 0.000 0.287 338 R C -1.322 174.949 176.300 -0.048 0.000 1.077 338 R CA -0.156 55.916 56.100 -0.048 0.000 1.034 338 R CB 0.156 30.432 30.300 -0.039 0.000 0.993 338 R HN 0.556 nan 8.270 nan 0.000 0.459 339 L N 4.565 125.759 121.223 -0.048 0.000 2.341 339 L HA 0.456 4.801 4.340 0.008 0.000 0.278 339 L C -0.326 176.517 176.870 -0.045 0.000 1.005 339 L CA -0.862 53.947 54.840 -0.051 0.000 0.818 339 L CB 1.998 44.026 42.059 -0.053 0.000 1.259 339 L HN 0.525 nan 8.230 nan 0.000 0.418 340 K N 3.176 123.546 120.400 -0.049 0.000 2.285 340 K HA 0.442 4.767 4.320 0.008 0.000 0.286 340 K C -0.582 175.992 176.600 -0.043 0.000 1.072 340 K CA -0.525 55.736 56.287 -0.043 0.000 0.913 340 K CB 1.152 33.624 32.500 -0.047 0.000 1.067 340 K HN 0.267 nan 8.250 nan 0.000 0.479 341 K N 1.735 122.115 120.400 -0.033 0.000 2.581 341 K HA 0.208 4.533 4.320 0.008 0.000 0.249 341 K C -1.386 175.201 176.600 -0.022 0.000 0.966 341 K CA -0.319 55.950 56.287 -0.031 0.000 0.811 341 K CB 1.687 34.165 32.500 -0.037 0.000 1.223 341 K HN 0.331 nan 8.250 nan 0.000 0.438 342 T N 6.507 121.052 114.554 -0.016 0.000 2.767 342 T HA 0.423 4.778 4.350 0.008 0.000 0.288 342 T C -2.506 172.189 174.700 -0.009 0.000 0.963 342 T CA -1.389 60.706 62.100 -0.008 0.000 1.019 342 T CB 1.198 70.066 68.868 -0.000 0.000 0.923 342 T HN 0.442 nan 8.240 nan 0.000 0.468 343 P HA 0.351 nan 4.420 nan 0.000 0.269 343 P C 1.016 178.314 177.300 -0.004 0.000 1.209 343 P CA 0.473 63.568 63.100 -0.009 0.000 0.776 343 P CB 0.552 32.248 31.700 -0.008 0.000 0.876 344 G N 1.440 110.237 108.800 -0.005 0.000 2.316 344 G HA2 -0.144 3.821 3.960 0.008 0.000 0.203 344 G HA3 -0.144 3.821 3.960 0.008 0.000 0.203 344 G C 0.023 174.926 174.900 0.005 0.000 0.999 344 G CA -0.488 44.612 45.100 0.001 0.000 0.649 344 G HN 0.560 nan 8.290 nan 0.000 0.489 345 R N -0.383 120.118 120.500 0.003 0.000 2.673 345 R HA 0.578 4.923 4.340 0.008 0.000 0.281 345 R C -1.062 175.230 176.300 -0.014 0.000 0.991 345 R CA -1.017 55.089 56.100 0.009 0.000 0.896 345 R CB 2.276 32.594 30.300 0.030 0.000 1.201 345 R HN 0.198 nan 8.270 nan 0.000 0.457 346 L N 2.768 123.980 121.223 -0.019 0.000 2.485 346 L HA 0.119 4.464 4.340 0.008 0.000 0.279 346 L C -0.562 176.260 176.870 -0.080 0.000 1.124 346 L CA 0.449 55.236 54.840 -0.088 0.000 0.888 346 L CB 0.005 42.022 42.059 -0.071 0.000 1.217 346 L HN 0.433 nan 8.230 nan 0.000 0.464 347 D N 4.680 124.996 120.400 -0.140 0.000 2.373 347 D HA 0.174 4.819 4.640 0.008 0.000 0.227 347 D C -0.789 175.422 176.300 -0.149 0.000 1.091 347 D CA -0.192 53.773 54.000 -0.058 0.000 0.840 347 D CB 0.364 41.142 40.800 -0.036 0.000 1.060 347 D HN 0.321 nan 8.370 nan 0.000 0.502 348 F N 3.219 123.152 119.950 -0.029 0.000 2.626 348 F HA 0.175 4.707 4.527 0.008 0.000 0.353 348 F C 1.332 177.186 175.800 0.090 0.000 1.230 348 F CA -0.419 57.571 58.000 -0.016 0.000 1.298 348 F CB -0.032 38.834 39.000 -0.223 0.000 1.670 348 F HN 0.131 nan 8.300 nan 0.000 0.633 349 Q N 1.257 121.139 119.800 0.138 0.000 2.432 349 Q HA 0.232 4.577 4.340 0.008 0.000 0.264 349 Q C 0.120 176.187 176.000 0.112 0.000 1.035 349 Q CA -0.100 55.748 55.803 0.074 0.000 0.908 349 Q CB 0.824 29.556 28.738 -0.011 0.000 1.280 349 Q HN 0.378 nan 8.270 nan 0.000 0.455 350 R N -0.044 120.430 120.500 -0.043 0.000 2.474 350 R HA 0.663 5.008 4.340 0.008 0.000 0.295 350 R C -0.232 175.945 176.300 -0.205 0.000 0.980 350 R CA -0.054 55.935 56.100 -0.184 0.000 0.934 350 R CB 1.776 31.869 30.300 -0.346 0.000 1.101 350 R HN 0.751 nan 8.270 nan 0.000 0.469 351 G N -0.162 108.471 108.800 -0.279 0.000 2.725 351 G HA2 0.542 4.506 3.960 0.008 0.000 0.288 351 G HA3 0.542 4.506 3.960 0.008 0.000 0.288 351 G C -1.624 173.105 174.900 -0.286 0.000 1.399 351 G CA -0.554 44.408 45.100 -0.231 0.000 0.859 351 G HN 0.345 nan 8.290 nan 0.000 0.479 352 V N 0.903 120.696 119.914 -0.201 0.000 2.350 352 V HA 0.404 4.529 4.120 0.008 0.000 0.285 352 V C -0.642 175.367 176.094 -0.142 0.000 1.014 352 V CA -0.697 61.495 62.300 -0.180 0.000 0.831 352 V CB 1.180 32.926 31.823 -0.129 0.000 1.000 352 V HN 0.582 nan 8.190 nan 0.000 0.433 353 L N 6.551 127.686 121.223 -0.147 0.000 2.265 353 L HA 0.586 4.931 4.340 0.008 0.000 0.288 353 L C 0.040 176.864 176.870 -0.077 0.000 1.058 353 L CA 0.528 55.307 54.840 -0.103 0.000 0.809 353 L CB 0.947 42.945 42.059 -0.103 0.000 1.179 353 L HN 0.889 nan 8.230 nan 0.000 0.429 354 Q N 4.764 124.528 119.800 -0.060 0.000 2.462 354 Q HA 0.494 4.839 4.340 0.008 0.000 0.285 354 Q C -1.111 174.868 176.000 -0.036 0.000 1.035 354 Q CA -1.092 54.683 55.803 -0.045 0.000 0.799 354 Q CB 1.597 30.307 28.738 -0.047 0.000 1.452 354 Q HN 0.429 nan 8.270 nan 0.000 0.404 355 R N 1.889 122.374 120.500 -0.026 0.000 2.340 355 R HA 0.180 4.525 4.340 0.008 0.000 0.300 355 R C 0.042 176.327 176.300 -0.025 0.000 1.069 355 R CA -0.089 55.999 56.100 -0.020 0.000 0.984 355 R CB 0.528 30.821 30.300 -0.012 0.000 1.003 355 R HN 0.793 nan 8.270 nan 0.000 0.459 356 N N 1.570 120.253 118.700 -0.028 0.000 2.418 356 N HA 0.090 4.835 4.740 0.008 0.000 0.283 356 N C 0.655 176.152 175.510 -0.021 0.000 1.267 356 N CA -0.052 52.980 53.050 -0.030 0.000 0.975 356 N CB 0.299 38.762 38.487 -0.040 0.000 1.167 356 N HN 0.382 nan 8.380 nan 0.000 0.581 357 A N -0.781 122.027 122.820 -0.021 0.000 1.969 357 A HA -0.119 4.206 4.320 0.008 0.000 0.218 357 A C 1.401 178.978 177.584 -0.012 0.000 1.169 357 A CA 1.251 53.279 52.037 -0.016 0.000 0.635 357 A CB -0.747 18.244 19.000 -0.016 0.000 0.810 357 A HN 0.767 nan 8.150 nan 0.000 0.445 358 D N -0.875 119.517 120.400 -0.014 0.000 2.378 358 D HA 0.100 4.745 4.640 0.008 0.000 0.227 358 D C 1.397 177.695 176.300 -0.003 0.000 1.012 358 D CA 1.128 55.123 54.000 -0.008 0.000 0.905 358 D CB -0.079 40.715 40.800 -0.010 0.000 0.895 358 D HN 0.612 nan 8.370 nan 0.000 0.532 359 G N 1.577 110.374 108.800 -0.005 0.000 2.159 359 G HA2 -0.289 3.676 3.960 0.008 0.000 0.256 359 G HA3 -0.289 3.676 3.960 0.008 0.000 0.256 359 G C 0.034 174.936 174.900 0.003 0.000 0.977 359 G CA 0.032 45.132 45.100 -0.000 0.000 0.652 359 G HN 0.378 nan 8.290 nan 0.000 0.531 360 E N -0.340 119.858 120.200 -0.002 0.000 2.301 360 E HA 0.536 4.891 4.350 0.008 0.000 0.275 360 E C 0.045 176.640 176.600 -0.008 0.000 1.030 360 E CA -0.974 55.427 56.400 0.002 0.000 0.852 360 E CB 1.488 31.183 29.700 -0.009 0.000 1.060 360 E HN 0.096 nan 8.360 nan 0.000 0.401 361 L N 3.606 124.833 121.223 0.006 0.000 2.410 361 L HA 0.091 4.435 4.340 0.008 0.000 0.273 361 L C -0.017 176.837 176.870 -0.028 0.000 1.144 361 L CA 0.691 55.528 54.840 -0.004 0.000 0.863 361 L CB -0.055 42.015 42.059 0.018 0.000 1.140 361 L HN 0.589 nan 8.230 nan 0.000 0.463 362 E N 3.426 123.597 120.200 -0.049 0.000 2.408 362 E HA 0.737 5.092 4.350 0.008 0.000 0.275 362 E C -1.535 175.020 176.600 -0.075 0.000 0.935 362 E CA -1.096 55.257 56.400 -0.077 0.000 0.775 362 E CB 1.753 31.394 29.700 -0.098 0.000 1.277 362 E HN 0.220 nan 8.360 nan 0.000 0.455 363 V N -0.986 118.877 119.914 -0.085 0.000 2.815 363 V HA 0.746 4.871 4.120 0.008 0.000 0.314 363 V C -0.310 175.729 176.094 -0.091 0.000 1.064 363 V CA -0.649 61.597 62.300 -0.089 0.000 0.952 363 V CB 1.611 33.382 31.823 -0.088 0.000 1.020 363 V HN 0.791 nan 8.190 nan 0.000 0.439 364 T N 1.338 115.835 114.554 -0.094 0.000 2.876 364 T HA 0.470 4.825 4.350 0.008 0.000 0.289 364 T C -0.100 174.542 174.700 -0.096 0.000 1.014 364 T CA -0.191 61.857 62.100 -0.087 0.000 0.986 364 T CB 1.767 70.587 68.868 -0.079 0.000 1.021 364 T HN 1.103 nan 8.240 nan 0.000 0.458 365 T N 0.937 115.440 114.554 -0.085 0.000 2.856 365 T HA 0.148 4.503 4.350 0.008 0.000 0.306 365 T C 1.762 176.406 174.700 -0.093 0.000 1.062 365 T CA 0.444 62.490 62.100 -0.091 0.000 1.083 365 T CB 0.412 69.234 68.868 -0.076 0.000 0.984 365 T HN 0.793 nan 8.240 nan 0.000 0.542 366 T N 0.787 115.275 114.554 -0.110 0.000 3.023 366 T HA 0.451 4.806 4.350 0.008 0.000 0.266 366 T C 1.242 175.903 174.700 -0.064 0.000 1.093 366 T CA 0.615 62.653 62.100 -0.104 0.000 1.129 366 T CB -0.314 68.467 68.868 -0.145 0.000 0.899 366 T HN 1.214 nan 8.240 nan 0.000 0.491 367 G N 0.434 109.203 108.800 -0.051 0.000 2.240 367 G HA2 0.068 4.033 3.960 0.008 0.000 0.199 367 G HA3 0.068 4.033 3.960 0.008 0.000 0.199 367 G C -1.089 173.818 174.900 0.012 0.000 1.342 367 G CA -0.583 44.514 45.100 -0.004 0.000 1.145 367 G HN 0.635 nan 8.290 nan 0.000 0.477 368 H N 1.320 120.391 119.070 0.002 0.000 2.964 368 H HA 0.447 5.008 4.556 0.008 0.000 0.328 368 H C 1.153 176.494 175.328 0.022 0.000 1.030 368 H CA 0.747 56.819 56.048 0.041 0.000 1.445 368 H CB 1.010 30.841 29.762 0.116 0.000 1.449 368 H HN 0.313 nan 8.280 nan 0.000 0.581 369 Q N 3.647 123.269 119.800 -0.298 0.000 2.246 369 Q HA 0.182 4.527 4.340 0.008 0.000 0.202 369 Q C 0.665 176.642 176.000 -0.038 0.000 0.883 369 Q CA 0.272 55.985 55.803 -0.150 0.000 0.952 369 Q CB 0.563 29.207 28.738 -0.157 0.000 1.078 369 Q HN 0.819 nan 8.270 nan 0.000 0.493 370 G N 0.855 109.756 108.800 0.169 0.000 2.544 370 G HA2 0.146 4.110 3.960 0.008 0.000 0.242 370 G HA3 0.146 4.110 3.960 0.008 0.000 0.242 370 G C 0.779 175.845 174.900 0.276 0.000 1.247 370 G CA 0.138 45.494 45.100 0.428 0.000 0.840 370 G HN 0.266 nan 8.290 nan 0.000 0.578 371 S N -0.135 115.728 115.700 0.271 0.000 2.593 371 S HA -0.066 4.409 4.470 0.008 0.000 0.217 371 S C 1.681 176.388 174.600 0.178 0.000 0.966 371 S CA 0.677 58.987 58.200 0.183 0.000 0.914 371 S CB -0.343 62.965 63.200 0.179 0.000 0.776 371 S HN 0.846 nan 8.310 nan 0.000 0.523 372 H N 1.908 121.059 119.070 0.134 0.000 2.545 372 H HA 0.250 4.810 4.556 0.008 0.000 0.282 372 H C 0.625 176.027 175.328 0.123 0.000 1.020 372 H CA 0.546 56.662 56.048 0.112 0.000 1.243 372 H CB -0.694 29.112 29.762 0.075 0.000 1.377 372 H HN 0.689 nan 8.280 nan 0.000 0.581 373 I N -5.297 115.033 120.570 -0.401 0.000 3.074 373 I HA 0.322 4.497 4.170 0.008 0.000 0.310 373 I C -0.256 175.890 176.117 0.048 0.000 1.153 373 I CA -1.293 59.903 61.300 -0.174 0.000 0.993 373 I CB 1.463 39.292 38.000 -0.284 0.000 1.237 373 I HN -0.191 nan 8.210 nan 0.000 0.443 374 F N 0.951 120.889 119.950 -0.020 0.000 2.706 374 F HA 0.137 4.669 4.527 0.008 0.000 0.308 374 F C 2.197 178.050 175.800 0.088 0.000 1.095 374 F CA 0.636 58.694 58.000 0.096 0.000 1.244 374 F CB 0.487 39.555 39.000 0.113 0.000 1.063 374 F HN 0.602 nan 8.300 nan 0.000 0.582 375 S N -0.824 114.909 115.700 0.055 0.000 2.469 375 S HA -0.182 4.293 4.470 0.008 0.000 0.238 375 S C 2.181 176.711 174.600 -0.116 0.000 0.998 375 S CA 1.027 59.232 58.200 0.008 0.000 0.957 375 S CB -1.063 62.145 63.200 0.014 0.000 0.764 375 S HN 0.424 nan 8.310 nan 0.000 0.514 376 S N 1.222 116.767 115.700 -0.259 0.000 2.442 376 S HA -0.029 4.446 4.470 0.008 0.000 0.236 376 S C 1.415 175.730 174.600 -0.474 0.000 1.007 376 S CA 0.646 58.623 58.200 -0.372 0.000 0.965 376 S CB -1.002 61.923 63.200 -0.458 0.000 0.773 376 S HN 0.549 nan 8.310 nan 0.000 0.504 377 F N 1.831 121.534 119.950 -0.411 0.000 2.293 377 F HA 0.095 4.626 4.527 0.008 0.000 0.297 377 F C 2.905 178.575 175.800 -0.216 0.000 1.089 377 F CA 0.900 58.573 58.000 -0.546 0.000 1.377 377 F CB -0.405 37.970 39.000 -1.041 0.000 1.051 377 F HN 0.192 nan 8.300 nan 0.000 0.511 378 S N 0.482 116.203 115.700 0.036 0.000 2.345 378 S HA -0.082 4.393 4.470 0.008 0.000 0.219 378 S C 2.079 176.705 174.600 0.042 0.000 1.031 378 S CA 0.972 59.219 58.200 0.078 0.000 0.984 378 S CB -0.452 62.795 63.200 0.079 0.000 0.874 378 S HN 0.223 nan 8.310 nan 0.000 0.451 379 L N 1.056 122.270 121.223 -0.016 0.000 2.083 379 L HA 0.039 4.384 4.340 0.008 0.000 0.209 379 L C 1.618 178.443 176.870 -0.076 0.000 1.083 379 L CA 0.573 55.387 54.840 -0.043 0.000 0.752 379 L CB -1.055 40.964 42.059 -0.066 0.000 0.899 379 L HN 0.270 nan 8.230 nan 0.000 0.433 380 G N 0.185 108.920 108.800 -0.108 0.000 2.572 380 G HA2 0.172 4.137 3.960 0.008 0.000 0.261 380 G HA3 0.172 4.137 3.960 0.008 0.000 0.261 380 G C 0.241 174.961 174.900 -0.300 0.000 1.197 380 G CA -0.119 44.833 45.100 -0.247 0.000 0.870 380 G HN 0.436 nan 8.290 nan 0.000 0.548 381 N N -2.056 116.274 118.700 -0.618 0.000 2.184 381 N HA 0.140 4.885 4.740 0.008 0.000 0.234 381 N C -0.017 174.761 175.510 -1.220 0.000 1.282 381 N CA 0.063 52.702 53.050 -0.684 0.000 0.877 381 N CB -0.322 38.029 38.487 -0.228 0.000 1.184 381 N HN 0.778 nan 8.380 nan 0.000 0.510 382 C N -2.308 115.964 119.300 -1.713 0.000 3.306 382 C HA 0.742 5.207 4.460 0.008 0.000 0.335 382 C C -1.382 173.040 174.990 -0.947 0.000 1.382 382 C CA -1.667 56.654 59.018 -1.162 0.000 1.254 382 C CB 0.004 27.482 27.740 -0.437 0.000 1.555 382 C HN 0.060 nan 8.230 nan 0.000 0.463 383 F N 1.329 121.201 119.950 -0.131 0.000 2.404 383 F HA 0.663 5.195 4.527 0.009 0.000 0.339 383 F C 0.567 176.352 175.800 -0.026 0.000 1.105 383 F CA -0.677 57.347 58.000 0.041 0.000 1.087 383 F CB 1.175 40.350 39.000 0.291 0.000 1.143 383 F HN 0.403 nan 8.300 nan 0.000 0.491 384 I N 4.141 124.783 120.570 0.121 0.000 2.291 384 I HA 0.179 4.354 4.170 0.008 0.000 0.290 384 I C -0.689 175.412 176.117 -0.026 0.000 1.050 384 I CA -0.581 60.732 61.300 0.023 0.000 1.245 384 I CB 0.775 38.758 38.000 -0.027 0.000 1.405 384 I HN 0.233 nan 8.210 nan 0.000 0.478 385 V N 8.059 127.918 119.914 -0.091 0.000 2.299 385 V HA 0.236 4.361 4.120 0.008 0.000 0.255 385 V C 0.304 176.241 176.094 -0.261 0.000 1.100 385 V CA -0.327 61.775 62.300 -0.330 0.000 0.938 385 V CB 0.042 31.665 31.823 -0.333 0.000 1.139 385 V HN 0.501 nan 8.190 nan 0.000 0.490 386 L N 3.903 124.977 121.223 -0.247 0.000 2.265 386 L HA 0.420 4.765 4.340 0.008 0.000 0.288 386 L C 0.578 177.352 176.870 -0.159 0.000 1.058 386 L CA -0.583 54.167 54.840 -0.150 0.000 0.809 386 L CB 1.036 43.032 42.059 -0.105 0.000 1.179 386 L HN 0.515 nan 8.230 nan 0.000 0.429 387 E N 1.844 121.977 120.200 -0.112 0.000 2.437 387 E HA -0.057 4.298 4.350 0.008 0.000 0.263 387 E C 0.970 177.524 176.600 -0.077 0.000 1.030 387 E CA 0.155 56.497 56.400 -0.096 0.000 0.934 387 E CB 0.546 30.209 29.700 -0.062 0.000 0.943 387 E HN 0.358 nan 8.360 nan 0.000 0.444 388 R N 1.931 122.390 120.500 -0.069 0.000 2.112 388 R HA -0.234 4.111 4.340 0.008 0.000 0.242 388 R C 0.497 176.776 176.300 -0.034 0.000 1.137 388 R CA 2.096 58.168 56.100 -0.047 0.000 0.944 388 R CB 0.026 30.304 30.300 -0.036 0.000 0.857 388 R HN 0.546 nan 8.270 nan 0.000 0.435 389 D N -0.265 120.117 120.400 -0.031 0.000 2.340 389 D HA -0.025 4.620 4.640 0.008 0.000 0.220 389 D C 0.307 176.594 176.300 -0.021 0.000 1.039 389 D CA 0.230 54.217 54.000 -0.022 0.000 0.866 389 D CB -0.073 40.715 40.800 -0.019 0.000 0.913 389 D HN 0.159 nan 8.370 nan 0.000 0.523 390 R N 0.384 120.867 120.500 -0.027 0.000 2.543 390 R HA 0.371 4.716 4.340 0.008 0.000 0.277 390 R C 0.835 177.121 176.300 -0.022 0.000 1.074 390 R CA -0.063 56.022 56.100 -0.024 0.000 1.076 390 R CB 0.715 30.997 30.300 -0.030 0.000 0.993 390 R HN 0.020 nan 8.270 nan 0.000 0.459 391 G N 1.771 110.560 108.800 -0.017 0.000 2.695 391 G HA2 0.092 4.057 3.960 0.008 0.000 0.213 391 G HA3 0.092 4.057 3.960 0.008 0.000 0.213 391 G C -0.618 174.270 174.900 -0.020 0.000 1.406 391 G CA -0.698 44.392 45.100 -0.016 0.000 1.049 391 G HN 0.623 nan 8.290 nan 0.000 0.573 392 N N -0.618 118.071 118.700 -0.019 0.000 2.395 392 N HA 0.173 4.918 4.740 0.008 0.000 0.246 392 N C -0.344 175.152 175.510 -0.023 0.000 1.246 392 N CA 0.149 53.185 53.050 -0.022 0.000 0.879 392 N CB 1.423 39.898 38.487 -0.020 0.000 1.098 392 N HN 0.110 nan 8.380 nan 0.000 0.444 393 V N 1.609 121.506 119.914 -0.029 0.000 2.448 393 V HA 0.245 4.370 4.120 0.008 0.000 0.295 393 V C 0.221 176.292 176.094 -0.038 0.000 1.025 393 V CA -0.851 61.431 62.300 -0.031 0.000 0.859 393 V CB 1.723 33.525 31.823 -0.035 0.000 0.988 393 V HN 0.456 nan 8.190 nan 0.000 0.431 394 E N 2.107 122.284 120.200 -0.038 0.000 2.283 394 E HA 0.419 4.774 4.350 0.008 0.000 0.267 394 E C -0.250 176.313 176.600 -0.062 0.000 1.045 394 E CA -0.778 55.596 56.400 -0.044 0.000 0.884 394 E CB 1.932 31.610 29.700 -0.036 0.000 1.106 394 E HN 0.393 nan 8.360 nan 0.000 0.408 395 V N 1.579 121.454 119.914 -0.066 0.000 2.644 395 V HA 0.169 4.294 4.120 0.008 0.000 0.305 395 V C 1.531 177.560 176.094 -0.108 0.000 1.053 395 V CA 1.988 64.237 62.300 -0.085 0.000 1.186 395 V CB 0.050 31.828 31.823 -0.074 0.000 0.895 395 V HN 0.980 nan 8.190 nan 0.000 0.490 396 G N 3.310 112.016 108.800 -0.156 0.000 2.213 396 G HA2 -0.191 3.774 3.960 0.008 0.000 0.236 396 G HA3 -0.191 3.774 3.960 0.008 0.000 0.236 396 G C 0.083 174.811 174.900 -0.287 0.000 0.991 396 G CA 0.132 45.097 45.100 -0.227 0.000 0.629 396 G HN 0.675 nan 8.290 nan 0.000 0.517 397 E N -0.571 119.519 120.200 -0.183 0.000 2.404 397 E HA 0.323 4.678 4.350 0.008 0.000 0.261 397 E C -0.034 176.452 176.600 -0.190 0.000 1.074 397 E CA -0.436 55.885 56.400 -0.132 0.000 0.917 397 E CB 0.478 30.157 29.700 -0.035 0.000 0.965 397 E HN 0.392 nan 8.360 nan 0.000 0.433 398 W N 1.157 122.441 121.300 -0.027 0.000 2.202 398 W HA 0.368 5.033 4.660 0.008 0.000 0.332 398 W C -0.240 176.259 176.519 -0.033 0.000 1.263 398 W CA -0.165 57.163 57.345 -0.028 0.000 1.223 398 W CB 0.713 30.158 29.460 -0.024 0.000 1.128 398 W HN 0.111 nan 8.180 nan 0.000 0.573 399 V N 3.027 123.081 119.914 0.233 0.000 2.932 399 V HA 0.195 4.320 4.120 0.008 0.000 0.307 399 V C -0.452 175.701 176.094 0.099 0.000 1.147 399 V CA -1.142 61.219 62.300 0.103 0.000 0.951 399 V CB 2.022 33.862 31.823 0.029 0.000 1.031 399 V HN 0.385 nan 8.190 nan 0.000 0.426 400 E N 2.367 122.595 120.200 0.046 0.000 2.366 400 E HA 0.518 4.873 4.350 0.008 0.000 0.266 400 E C -0.954 175.663 176.600 0.028 0.000 1.051 400 E CA -0.036 56.383 56.400 0.033 0.000 0.884 400 E CB 2.125 31.823 29.700 -0.004 0.000 1.006 400 E HN 0.344 nan 8.360 nan 0.000 0.417 401 V N 2.094 122.038 119.914 0.051 0.000 2.808 401 V HA 0.158 4.283 4.120 0.008 0.000 0.308 401 V C -0.916 175.240 176.094 0.102 0.000 1.099 401 V CA -0.574 61.761 62.300 0.059 0.000 0.920 401 V CB 2.209 34.050 31.823 0.032 0.000 1.014 401 V HN 0.664 nan 8.190 nan 0.000 0.425 402 E N 6.840 127.142 120.200 0.170 0.000 2.207 402 E HA 0.474 4.829 4.350 0.008 0.000 0.250 402 E C -2.733 174.013 176.600 0.244 0.000 0.890 402 E CA -2.050 54.506 56.400 0.261 0.000 0.749 402 E CB 2.075 32.030 29.700 0.425 0.000 1.193 402 E HN 0.397 nan 8.360 nan 0.000 0.423 403 P HA -0.008 nan 4.420 nan 0.000 0.268 403 P C -0.583 176.898 177.300 0.302 0.000 1.205 403 P CA -0.058 63.100 63.100 0.097 0.000 0.771 403 P CB 0.188 31.941 31.700 0.087 0.000 0.858 404 F N 2.540 122.550 119.950 0.101 0.000 2.602 404 F HA 0.003 4.535 4.527 0.008 0.000 0.367 404 F C 1.602 177.556 175.800 0.256 0.000 1.126 404 F CA -0.160 57.961 58.000 0.203 0.000 1.321 404 F CB -0.598 38.503 39.000 0.169 0.000 1.094 404 F HN 0.384 nan 8.300 nan 0.000 0.594 405 N N 1.693 120.712 118.700 0.533 0.000 2.431 405 N HA 0.350 5.095 4.740 0.008 0.000 0.289 405 N C 0.642 176.273 175.510 0.201 0.000 1.277 405 N CA 0.012 53.246 53.050 0.306 0.000 0.972 405 N CB -0.137 38.491 38.487 0.236 0.000 1.143 405 N HN 0.433 nan 8.380 nan 0.000 0.578 406 A N -0.655 122.226 122.820 0.102 0.000 2.121 406 A HA 0.039 4.364 4.320 0.008 0.000 0.218 406 A C 2.169 179.731 177.584 -0.037 0.000 1.154 406 A CA 0.607 52.676 52.037 0.053 0.000 0.679 406 A CB -1.014 18.012 19.000 0.044 0.000 0.795 406 A HN 0.613 nan 8.150 nan 0.000 0.458 407 L N -2.078 119.053 121.223 -0.154 0.000 2.079 407 L HA -0.175 4.170 4.340 0.008 0.000 0.210 407 L C 1.629 178.144 176.870 -0.593 0.000 1.081 407 L CA 1.369 55.960 54.840 -0.415 0.000 0.752 407 L CB -0.530 41.166 42.059 -0.604 0.000 0.896 407 L HN 0.502 nan 8.230 nan 0.000 0.433 408 F N -1.037 118.922 119.950 0.015 0.000 2.653 408 F HA 0.342 4.874 4.527 0.008 0.000 0.304 408 F C 1.512 177.364 175.800 0.087 0.000 1.092 408 F CA 0.323 58.313 58.000 -0.016 0.000 1.279 408 F CB 0.574 39.432 39.000 -0.237 0.000 1.044 408 F HN 0.108 nan 8.300 nan 0.000 0.564 409 G N 0.242 109.144 108.800 0.171 0.000 2.144 409 G HA2 0.111 4.075 3.960 0.008 0.000 0.218 409 G HA3 0.111 4.075 3.960 0.008 0.000 0.218 409 G C 0.612 175.608 174.900 0.161 0.000 0.988 409 G CA -0.144 45.042 45.100 0.144 0.000 0.659 409 G HN 1.059 nan 8.290 nan 0.000 0.522 410 G N 0.000 108.929 108.800 0.214 0.000 5.446 410 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 410 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 410 G CA 0.000 45.226 45.100 0.210 0.000 0.502 410 G HN 0.000 nan 8.290 nan 0.000 0.925