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 3iud_1_C DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMIDQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.028 0.000 1.382 3 E CA 0.000 56.459 56.400 0.098 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 F N 3.034 122.997 119.950 0.022 0.000 2.382 4 F HA 0.434 4.961 4.527 0.000 0.000 0.361 4 F C 1.751 177.573 175.800 0.037 0.000 1.109 4 F CA -1.160 56.851 58.000 0.018 0.000 1.031 4 F CB 1.906 40.914 39.000 0.012 0.000 1.234 4 F HN 0.634 nan 8.300 nan 0.000 0.445 5 R N 1.731 122.302 120.500 0.118 0.000 2.105 5 R HA -0.048 4.292 4.340 -0.000 0.000 0.239 5 R C 0.319 176.717 176.300 0.163 0.000 1.135 5 R CA 1.156 57.338 56.100 0.137 0.000 0.967 5 R CB 0.032 30.347 30.300 0.025 0.000 0.861 5 R HN 0.315 nan 8.270 nan 0.000 0.442 6 I N 1.069 121.716 120.570 0.129 0.000 2.362 6 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 6 I C 0.154 176.359 176.117 0.145 0.000 0.994 6 I CA -1.500 59.871 61.300 0.118 0.000 1.158 6 I CB 1.058 39.095 38.000 0.061 0.000 1.315 6 I HN -0.050 nan 8.210 nan 0.000 0.451 7 A N 6.257 129.137 122.820 0.100 0.000 2.566 7 A HA -0.006 4.314 4.320 -0.000 0.000 0.245 7 A C 1.302 178.891 177.584 0.008 0.000 1.056 7 A CA 0.213 52.278 52.037 0.046 0.000 0.757 7 A CB 0.020 19.035 19.000 0.025 0.000 0.979 7 A HN 0.819 nan 8.150 nan 0.000 0.508 8 Q N 1.289 121.044 119.800 -0.077 0.000 2.234 8 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 8 Q C 1.382 177.342 176.000 -0.067 0.000 0.980 8 Q CA 1.652 57.387 55.803 -0.113 0.000 0.869 8 Q CB -0.112 28.453 28.738 -0.288 0.000 0.912 8 Q HN 1.005 nan 8.270 nan 0.000 0.436 9 D N -0.003 120.362 120.400 -0.058 0.000 2.144 9 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 9 D C 1.835 178.124 176.300 -0.019 0.000 0.978 9 D CA 1.086 55.062 54.000 -0.039 0.000 0.833 9 D CB -0.186 40.593 40.800 -0.035 0.000 0.961 9 D HN 0.119 nan 8.370 nan 0.000 0.470 10 V N 1.239 121.148 119.914 -0.009 0.000 2.358 10 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 10 V C 2.932 179.030 176.094 0.007 0.000 1.047 10 V CA 1.014 63.316 62.300 0.002 0.000 1.035 10 V CB -0.219 31.610 31.823 0.010 0.000 0.658 10 V HN 0.110 nan 8.190 nan 0.000 0.452 11 V N 0.439 120.360 119.914 0.012 0.000 2.295 11 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 11 V C 2.726 178.824 176.094 0.007 0.000 1.049 11 V CA 2.052 64.364 62.300 0.019 0.000 1.024 11 V CB -1.183 30.660 31.823 0.034 0.000 0.648 11 V HN 0.549 nan 8.190 nan 0.000 0.447 12 A N -0.139 122.678 122.820 -0.006 0.000 1.902 12 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 12 A C 2.427 180.006 177.584 -0.009 0.000 1.181 12 A CA 2.075 54.105 52.037 -0.012 0.000 0.623 12 A CB -0.580 18.406 19.000 -0.024 0.000 0.818 12 A HN 0.463 nan 8.150 nan 0.000 0.443 13 R N -0.422 120.074 120.500 -0.008 0.000 2.082 13 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 13 R C 1.733 178.032 176.300 -0.002 0.000 1.136 13 R CA 1.698 57.795 56.100 -0.006 0.000 0.935 13 R CB -0.264 30.032 30.300 -0.006 0.000 0.842 13 R HN 0.433 nan 8.270 nan 0.000 0.430 14 E N 0.218 120.420 120.200 0.003 0.000 2.409 14 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 14 E C 1.318 177.922 176.600 0.006 0.000 1.024 14 E CA 0.801 57.205 56.400 0.007 0.000 0.861 14 E CB -0.229 29.479 29.700 0.014 0.000 0.788 14 E HN 0.524 nan 8.360 nan 0.000 0.521 15 N N 0.489 119.191 118.700 0.003 0.000 2.278 15 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 15 N C 1.139 176.646 175.510 -0.005 0.000 1.023 15 N CA 0.463 53.513 53.050 0.000 0.000 0.862 15 N CB 0.183 38.669 38.487 -0.001 0.000 1.003 15 N HN 0.010 nan 8.380 nan 0.000 0.431 16 D N 0.989 121.385 120.400 -0.007 0.000 2.221 16 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 16 D C 1.714 178.010 176.300 -0.006 0.000 0.982 16 D CA 0.761 54.756 54.000 -0.009 0.000 0.857 16 D CB -0.094 40.700 40.800 -0.010 0.000 0.934 16 D HN 0.230 nan 8.370 nan 0.000 0.475 17 R N 0.556 121.054 120.500 -0.003 0.000 2.189 17 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 17 R C 1.505 177.804 176.300 -0.001 0.000 1.074 17 R CA 0.724 56.823 56.100 -0.002 0.000 0.991 17 R CB 0.265 30.565 30.300 0.000 0.000 0.883 17 R HN 0.069 nan 8.270 nan 0.000 0.457 18 R N -1.360 119.139 120.500 -0.001 0.000 2.419 18 R HA 0.262 4.602 4.340 -0.000 0.000 0.235 18 R C 1.853 178.153 176.300 -0.001 0.000 0.899 18 R CA 0.435 56.535 56.100 0.001 0.000 1.048 18 R CB 0.491 30.793 30.300 0.003 0.000 1.182 18 R HN 0.076 nan 8.270 nan 0.000 0.544 19 A N 1.302 124.118 122.820 -0.006 0.000 1.869 19 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 19 A C 2.145 179.725 177.584 -0.007 0.000 1.203 19 A CA 2.331 54.362 52.037 -0.011 0.000 0.638 19 A CB -0.906 18.084 19.000 -0.016 0.000 0.831 19 A HN 0.283 nan 8.150 nan 0.000 0.450 20 S N -0.614 115.083 115.700 -0.004 0.000 2.368 20 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 20 S C 2.173 176.776 174.600 0.005 0.000 1.044 20 S CA 2.201 60.400 58.200 -0.001 0.000 1.062 20 S CB -0.603 62.596 63.200 -0.001 0.000 0.931 20 S HN 1.005 nan 8.310 nan 0.000 0.440 21 A N 1.083 123.906 122.820 0.005 0.000 1.902 21 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 21 A C 2.170 179.765 177.584 0.019 0.000 1.181 21 A CA 1.675 53.717 52.037 0.009 0.000 0.623 21 A CB -0.866 18.137 19.000 0.006 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.443 22 L N 0.105 121.340 121.223 0.019 0.000 2.017 22 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 22 L C 2.229 179.136 176.870 0.062 0.000 1.073 22 L CA 2.711 57.573 54.840 0.036 0.000 0.745 22 L CB -0.709 41.359 42.059 0.015 0.000 0.894 22 L HN 0.451 nan 8.230 nan 0.000 0.432 23 K N -0.777 119.642 120.400 0.031 0.000 2.063 23 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 23 K C 1.960 178.606 176.600 0.077 0.000 1.048 23 K CA 1.674 57.986 56.287 0.041 0.000 0.928 23 K CB -0.073 32.433 32.500 0.009 0.000 0.713 23 K HN 0.414 nan 8.250 nan 0.000 0.442 24 E N 1.098 121.327 120.200 0.049 0.000 2.031 24 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 24 E C 1.829 178.456 176.600 0.045 0.000 0.994 24 E CA 1.332 57.756 56.400 0.039 0.000 0.800 24 E CB -0.341 29.371 29.700 0.019 0.000 0.752 24 E HN 0.441 nan 8.360 nan 0.000 0.447 25 D N -0.113 120.315 120.400 0.048 0.000 2.144 25 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 25 D C 1.914 178.241 176.300 0.045 0.000 0.984 25 D CA 0.794 54.813 54.000 0.032 0.000 0.834 25 D CB -0.361 40.455 40.800 0.026 0.000 0.955 25 D HN 0.220 nan 8.370 nan 0.000 0.465 26 Y N 1.814 122.100 120.300 -0.022 0.000 2.200 26 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 26 Y C 2.208 178.095 175.900 -0.021 0.000 1.137 26 Y CA 1.502 59.589 58.100 -0.022 0.000 1.163 26 Y CB 0.148 38.597 38.460 -0.017 0.000 0.988 26 Y HN -0.066 nan 8.280 nan 0.000 0.518 27 E N -0.181 120.119 120.200 0.166 0.000 2.072 27 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 27 E C 2.353 178.947 176.600 -0.010 0.000 0.985 27 E CA 0.881 57.332 56.400 0.085 0.000 0.801 27 E CB -0.308 29.442 29.700 0.084 0.000 0.750 27 E HN 0.556 nan 8.360 nan 0.000 0.452 28 A N 1.480 124.290 122.820 -0.017 0.000 1.877 28 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 28 A C 2.200 179.737 177.584 -0.078 0.000 1.186 28 A CA 1.199 53.212 52.037 -0.039 0.000 0.620 28 A CB -0.575 18.407 19.000 -0.031 0.000 0.822 28 A HN 0.235 nan 8.150 nan 0.000 0.443 29 L N 0.182 121.333 121.223 -0.121 0.000 2.017 29 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 29 L C 2.372 179.129 176.870 -0.189 0.000 1.073 29 L CA 2.471 57.210 54.840 -0.168 0.000 0.745 29 L CB -1.218 40.703 42.059 -0.230 0.000 0.894 29 L HN 0.285 nan 8.230 nan 0.000 0.432 30 G N -0.942 107.713 108.800 -0.241 0.000 2.440 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 30 G C 1.606 176.446 174.900 -0.100 0.000 1.154 30 G CA 0.952 45.935 45.100 -0.194 0.000 0.767 30 G HN 0.676 nan 8.290 nan 0.000 0.552 31 A N 1.155 123.931 122.820 -0.072 0.000 1.902 31 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 31 A C 2.237 179.790 177.584 -0.051 0.000 1.181 31 A CA 1.972 53.981 52.037 -0.046 0.000 0.623 31 A CB -0.644 18.336 19.000 -0.033 0.000 0.818 31 A HN 0.464 nan 8.150 nan 0.000 0.443 32 N N 0.397 119.059 118.700 -0.064 0.000 2.058 32 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 32 N C 1.811 177.283 175.510 -0.062 0.000 1.037 32 N CA 1.831 54.844 53.050 -0.062 0.000 0.848 32 N CB -0.322 38.121 38.487 -0.072 0.000 1.021 32 N HN 0.496 nan 8.380 nan 0.000 0.422 33 L N 0.867 122.042 121.223 -0.080 0.000 2.079 33 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 33 L C 2.762 179.600 176.870 -0.054 0.000 1.081 33 L CA 1.276 56.072 54.840 -0.074 0.000 0.752 33 L CB -0.586 41.413 42.059 -0.100 0.000 0.896 33 L HN 0.220 nan 8.230 nan 0.000 0.433 34 A N 0.228 123.017 122.820 -0.051 0.000 1.883 34 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 34 A C 2.341 179.908 177.584 -0.028 0.000 1.186 34 A CA 1.555 53.571 52.037 -0.034 0.000 0.624 34 A CB -0.524 18.458 19.000 -0.029 0.000 0.822 34 A HN 0.333 nan 8.150 nan 0.000 0.444 35 R N -0.798 119.685 120.500 -0.029 0.000 2.193 35 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 35 R C 1.257 177.544 176.300 -0.021 0.000 1.110 35 R CA 1.199 57.285 56.100 -0.023 0.000 0.988 35 R CB -0.168 30.117 30.300 -0.025 0.000 0.871 35 R HN 0.447 nan 8.270 nan 0.000 0.458 36 R N -0.316 120.168 120.500 -0.026 0.000 2.426 36 R HA 0.130 4.470 4.340 -0.000 0.000 0.263 36 R C 0.580 176.868 176.300 -0.019 0.000 0.961 36 R CA 0.363 56.451 56.100 -0.021 0.000 1.086 36 R CB 0.787 31.071 30.300 -0.027 0.000 1.186 36 R HN 0.231 nan 8.270 nan 0.000 0.537 37 G N 0.830 109.618 108.800 -0.019 0.000 2.249 37 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 37 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 37 G C -0.076 174.811 174.900 -0.020 0.000 1.036 37 G CA 0.307 45.397 45.100 -0.017 0.000 0.824 37 G HN 0.191 nan 8.290 nan 0.000 0.504 38 V N 0.052 119.949 119.914 -0.027 0.000 2.487 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 38 V C -0.240 175.833 176.094 -0.036 0.000 1.028 38 V CA -0.717 61.563 62.300 -0.033 0.000 0.860 38 V CB 2.027 33.824 31.823 -0.043 0.000 0.991 38 V HN 0.346 nan 8.190 nan 0.000 0.427 39 D N 3.608 123.992 120.400 -0.027 0.000 2.393 39 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 39 D C 1.083 177.368 176.300 -0.024 0.000 1.192 39 D CA -0.138 53.851 54.000 -0.019 0.000 0.882 39 D CB 0.895 41.693 40.800 -0.003 0.000 1.038 39 D HN 0.541 nan 8.370 nan 0.000 0.499 40 I N 2.874 123.416 120.570 -0.047 0.000 2.300 40 I HA -0.293 3.877 4.170 -0.000 0.000 0.252 40 I C 1.716 177.839 176.117 0.010 0.000 1.119 40 I CA 1.400 62.654 61.300 -0.076 0.000 1.384 40 I CB 0.253 38.132 38.000 -0.202 0.000 1.062 40 I HN 0.418 nan 8.210 nan 0.000 0.426 41 E N 1.233 121.467 120.200 0.057 0.000 2.153 41 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 41 E C 1.968 178.603 176.600 0.059 0.000 0.988 41 E CA 1.583 58.039 56.400 0.093 0.000 0.811 41 E CB -0.246 29.501 29.700 0.079 0.000 0.746 41 E HN 0.583 nan 8.360 nan 0.000 0.466 42 A N -0.167 122.671 122.820 0.030 0.000 1.969 42 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 42 A C 2.388 179.981 177.584 0.015 0.000 1.169 42 A CA 1.441 53.491 52.037 0.022 0.000 0.635 42 A CB -0.462 18.543 19.000 0.008 0.000 0.810 42 A HN 0.191 nan 8.150 nan 0.000 0.445 43 V N -0.537 119.375 119.914 -0.003 0.000 2.323 43 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 43 V C 2.671 178.772 176.094 0.011 0.000 1.041 43 V CA 2.352 64.635 62.300 -0.029 0.000 1.025 43 V CB -1.448 30.335 31.823 -0.067 0.000 0.656 43 V HN 0.546 nan 8.190 nan 0.000 0.451 44 T N 0.810 115.395 114.554 0.051 0.000 2.759 44 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 44 T C 2.082 176.830 174.700 0.079 0.000 1.042 44 T CA 1.701 63.856 62.100 0.092 0.000 1.140 44 T CB -0.481 68.488 68.868 0.169 0.000 0.864 44 T HN 0.567 nan 8.240 nan 0.000 0.455 45 A N 1.683 124.545 122.820 0.071 0.000 1.908 45 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 45 A C 2.276 179.906 177.584 0.077 0.000 1.181 45 A CA 1.556 53.633 52.037 0.067 0.000 0.627 45 A CB -0.374 18.661 19.000 0.058 0.000 0.818 45 A HN 0.465 nan 8.150 nan 0.000 0.445 46 K N -0.652 119.806 120.400 0.096 0.000 2.167 46 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 46 K C 1.813 178.568 176.600 0.258 0.000 1.052 46 K CA 1.011 57.399 56.287 0.168 0.000 0.956 46 K CB -0.197 32.414 32.500 0.185 0.000 0.735 46 K HN 0.295 nan 8.250 nan 0.000 0.451 47 V N 2.004 122.045 119.914 0.212 0.000 2.407 47 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 47 V C 1.915 178.060 176.094 0.084 0.000 1.055 47 V CA 1.736 64.163 62.300 0.212 0.000 1.049 47 V CB -0.394 31.491 31.823 0.102 0.000 0.662 47 V HN 0.326 nan 8.190 nan 0.000 0.455 48 E N -0.031 120.202 120.200 0.056 0.000 2.153 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 48 E C 1.913 178.461 176.600 -0.087 0.000 0.988 48 E CA 1.068 57.486 56.400 0.030 0.000 0.811 48 E CB -0.063 29.672 29.700 0.060 0.000 0.746 48 E HN 0.591 nan 8.360 nan 0.000 0.466 49 K N -0.167 120.131 120.400 -0.170 0.000 2.404 49 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 49 K C -0.028 175.943 176.600 -1.048 0.000 1.023 49 K CA -0.269 55.745 56.287 -0.455 0.000 1.094 49 K CB 0.242 32.667 32.500 -0.124 0.000 0.841 49 K HN -0.017 nan 8.250 nan 0.000 0.523 50 F N 1.460 120.864 119.950 -0.909 0.000 2.420 50 F HA 0.293 4.820 4.527 -0.000 0.000 0.352 50 F C -0.548 174.716 175.800 -0.894 0.000 1.108 50 F CA -0.832 56.652 58.000 -0.860 0.000 1.162 50 F CB 0.368 38.890 39.000 -0.796 0.000 1.118 50 F HN -0.224 nan 8.300 nan 0.000 0.510 51 F N 4.889 124.421 119.950 -0.696 0.000 2.577 51 F HA 0.696 5.223 4.527 -0.000 0.000 0.318 51 F C -0.677 174.902 175.800 -0.368 0.000 1.065 51 F CA -1.402 56.386 58.000 -0.354 0.000 0.929 51 F CB 1.614 40.477 39.000 -0.228 0.000 1.237 51 F HN 0.240 nan 8.300 nan 0.000 0.468 52 V N 1.626 121.609 119.914 0.115 0.000 2.733 52 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 52 V C -0.730 175.422 176.094 0.096 0.000 1.084 52 V CA -0.758 61.631 62.300 0.148 0.000 0.905 52 V CB 1.568 33.527 31.823 0.227 0.000 1.010 52 V HN 1.081 nan 8.190 nan 0.000 0.424 53 A N 5.437 128.305 122.820 0.081 0.000 2.386 53 A HA 0.683 5.003 4.320 -0.000 0.000 0.248 53 A C -0.354 177.214 177.584 -0.026 0.000 1.082 53 A CA -0.164 51.880 52.037 0.012 0.000 0.789 53 A CB 0.844 19.857 19.000 0.021 0.000 1.025 53 A HN 1.106 nan 8.150 nan 0.000 0.490 54 V N 4.133 124.002 119.914 -0.075 0.000 2.435 54 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 54 V C -2.100 173.859 176.094 -0.224 0.000 1.030 54 V CA -1.502 60.719 62.300 -0.131 0.000 0.881 54 V CB 1.802 33.557 31.823 -0.113 0.000 0.983 54 V HN 0.860 nan 8.190 nan 0.000 0.445 55 P HA 0.130 nan 4.420 nan 0.000 0.282 55 P C 0.824 177.757 177.300 -0.611 0.000 1.262 55 P CA -0.070 62.483 63.100 -0.911 0.000 0.773 55 P CB 1.378 32.064 31.700 -1.690 0.000 0.879 56 S N 3.188 118.768 115.700 -0.200 0.000 2.387 56 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 56 S C 1.500 176.186 174.600 0.143 0.000 1.035 56 S CA 1.056 59.312 58.200 0.093 0.000 1.014 56 S CB -1.484 61.906 63.200 0.317 0.000 0.836 56 S HN 0.708 nan 8.310 nan 0.000 0.466 57 W N 1.648 123.056 121.300 0.179 0.000 3.180 57 W HA 0.580 5.240 4.660 -0.000 0.000 0.254 57 W C 1.774 178.342 176.519 0.082 0.000 1.318 57 W CA -0.316 57.092 57.345 0.105 0.000 1.608 57 W CB -0.686 28.857 29.460 0.138 0.000 1.124 57 W HN 0.189 nan 8.180 nan 0.000 0.694 58 G N 1.494 110.093 108.800 -0.334 0.000 2.572 58 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 58 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 58 G C 1.228 176.171 174.900 0.071 0.000 1.133 58 G CA 1.213 46.228 45.100 -0.143 0.000 0.791 58 G HN 0.436 nan 8.290 nan 0.000 0.538 59 V N -1.546 118.379 119.914 0.017 0.000 3.461 59 V HA 0.419 4.539 4.120 -0.000 0.000 0.267 59 V C 1.209 177.344 176.094 0.069 0.000 1.186 59 V CA 0.130 62.444 62.300 0.025 0.000 1.154 59 V CB -0.563 31.272 31.823 0.021 0.000 0.802 59 V HN 0.206 nan 8.190 nan 0.000 0.474 60 G N 0.014 108.871 108.800 0.095 0.000 2.410 60 G HA2 0.494 4.454 3.960 -0.000 0.000 0.330 60 G HA3 0.494 4.454 3.960 -0.000 0.000 0.330 60 G C -0.319 174.649 174.900 0.113 0.000 1.142 60 G CA -0.381 44.771 45.100 0.086 0.000 0.902 60 G HN 0.189 nan 8.290 nan 0.000 0.491 61 T N 0.857 115.469 114.554 0.097 0.000 2.888 61 T HA 0.454 4.804 4.350 -0.000 0.000 0.301 61 T C 0.962 175.715 174.700 0.088 0.000 1.001 61 T CA 0.486 62.655 62.100 0.115 0.000 1.147 61 T CB 1.109 70.041 68.868 0.108 0.000 0.931 61 T HN 0.704 nan 8.240 nan 0.000 0.541 62 G N 1.152 110.010 108.800 0.097 0.000 2.531 62 G HA2 0.738 4.698 3.960 -0.000 0.000 0.313 62 G HA3 0.738 4.698 3.960 -0.000 0.000 0.313 62 G C -0.074 174.863 174.900 0.061 0.000 1.238 62 G CA -0.439 44.696 45.100 0.059 0.000 0.994 62 G HN 0.962 nan 8.290 nan 0.000 0.493 63 G N -1.808 107.015 108.800 0.038 0.000 2.827 63 G HA2 0.727 4.687 3.960 -0.000 0.000 0.296 63 G HA3 0.727 4.687 3.960 -0.000 0.000 0.296 63 G C -0.467 174.460 174.900 0.046 0.000 1.362 63 G CA 0.329 45.452 45.100 0.039 0.000 0.809 63 G HN 1.138 nan 8.290 nan 0.000 0.522 64 T N -3.055 111.534 114.554 0.057 0.000 2.927 64 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 64 T C 1.402 176.106 174.700 0.007 0.000 1.040 64 T CA -0.249 61.897 62.100 0.075 0.000 1.010 64 T CB 1.832 70.814 68.868 0.190 0.000 1.177 64 T HN 0.782 nan 8.240 nan 0.000 0.546 65 R N -0.471 119.982 120.500 -0.078 0.000 2.241 65 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 65 R C 1.218 177.347 176.300 -0.286 0.000 1.101 65 R CA 1.271 57.245 56.100 -0.209 0.000 0.995 65 R CB -0.789 29.321 30.300 -0.316 0.000 0.870 65 R HN 0.509 nan 8.270 nan 0.000 0.463 66 F N 0.964 120.915 119.950 0.003 0.000 2.335 66 F HA 0.316 4.843 4.527 -0.000 0.000 0.296 66 F C 1.172 176.937 175.800 -0.060 0.000 1.091 66 F CA 0.736 58.732 58.000 -0.007 0.000 1.399 66 F CB 0.246 39.259 39.000 0.022 0.000 1.067 66 F HN 0.237 nan 8.300 nan 0.000 0.520 67 A N -0.505 122.342 122.820 0.044 0.000 2.549 67 A HA 0.639 4.959 4.320 -0.000 0.000 0.291 67 A C -1.205 176.171 177.584 -0.346 0.000 1.034 67 A CA -0.869 51.032 52.037 -0.226 0.000 0.655 67 A CB 0.928 19.684 19.000 -0.406 0.000 1.299 67 A HN 0.060 nan 8.150 nan 0.000 0.427 68 R N 0.274 120.456 120.500 -0.530 0.000 2.538 68 R HA 0.690 5.030 4.340 -0.000 0.000 0.292 68 R C -2.156 173.849 176.300 -0.490 0.000 1.008 68 R CA -0.453 55.431 56.100 -0.360 0.000 0.896 68 R CB 0.848 31.056 30.300 -0.153 0.000 1.187 68 R HN 0.582 nan 8.270 nan 0.000 0.440 69 F N 5.900 125.879 119.950 0.048 0.000 2.366 69 F HA 0.355 4.882 4.527 -0.000 0.000 0.357 69 F C -1.647 174.179 175.800 0.043 0.000 1.107 69 F CA -2.070 55.956 58.000 0.043 0.000 1.208 69 F CB 0.977 40.003 39.000 0.044 0.000 1.464 69 F HN 0.305 nan 8.300 nan 0.000 0.501 70 P HA 0.182 nan 4.420 nan 0.000 0.270 70 P C 0.355 177.724 177.300 0.115 0.000 1.223 70 P CA 0.072 63.237 63.100 0.109 0.000 0.785 70 P CB 1.402 33.141 31.700 0.065 0.000 0.923 71 G N 0.725 109.583 108.800 0.097 0.000 2.606 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.262 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.262 71 G C -0.460 174.480 174.900 0.068 0.000 1.394 71 G CA -0.389 44.763 45.100 0.086 0.000 1.044 71 G HN 0.678 nan 8.290 nan 0.000 0.553 72 T N -3.712 110.877 114.554 0.060 0.000 2.902 72 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 72 T C 0.942 175.666 174.700 0.040 0.000 1.009 72 T CA 0.567 62.693 62.100 0.043 0.000 1.051 72 T CB 1.280 70.166 68.868 0.031 0.000 0.999 72 T HN 2.186 nan 8.240 nan 0.000 0.474 73 G N 1.484 110.299 108.800 0.026 0.000 2.198 73 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 73 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 73 G C -0.141 174.784 174.900 0.041 0.000 1.042 73 G CA -0.324 44.786 45.100 0.017 0.000 0.791 73 G HN 0.874 nan 8.290 nan 0.000 0.502 74 E N 1.060 121.287 120.200 0.046 0.000 2.384 74 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 74 E C -1.760 174.873 176.600 0.055 0.000 1.012 74 E CA -1.305 55.128 56.400 0.054 0.000 0.901 74 E CB 0.803 30.530 29.700 0.045 0.000 0.967 74 E HN 0.356 nan 8.360 nan 0.000 0.435 75 P HA 0.075 nan 4.420 nan 0.000 0.267 75 P C 0.185 177.525 177.300 0.067 0.000 1.205 75 P CA 0.099 63.246 63.100 0.078 0.000 0.765 75 P CB 0.721 32.477 31.700 0.093 0.000 0.828 76 R N 1.707 122.253 120.500 0.076 0.000 2.153 76 R HA 0.187 4.527 4.340 -0.000 0.000 0.218 76 R C 1.331 177.682 176.300 0.084 0.000 1.072 76 R CA 1.127 57.270 56.100 0.071 0.000 0.990 76 R CB 0.045 30.392 30.300 0.077 0.000 0.889 76 R HN 0.699 nan 8.270 nan 0.000 0.452 77 G N -0.945 107.920 108.800 0.108 0.000 2.490 77 G HA2 0.101 4.061 3.960 -0.000 0.000 0.308 77 G HA3 0.101 4.061 3.960 -0.000 0.000 0.308 77 G C -0.177 174.784 174.900 0.101 0.000 1.286 77 G CA -0.693 44.475 45.100 0.112 0.000 0.825 77 G HN -0.022 nan 8.290 nan 0.000 0.479 78 I N -0.327 120.266 120.570 0.038 0.000 2.194 78 I HA -0.071 4.099 4.170 -0.000 0.000 0.246 78 I C 2.271 178.323 176.117 -0.107 0.000 1.093 78 I CA 1.859 63.122 61.300 -0.062 0.000 1.355 78 I CB -0.458 37.410 38.000 -0.219 0.000 1.046 78 I HN 0.398 nan 8.210 nan 0.000 0.413 79 F N 0.708 120.731 119.950 0.122 0.000 2.146 79 F HA -0.164 4.363 4.527 0.000 0.000 0.298 79 F C 2.404 178.265 175.800 0.103 0.000 1.096 79 F CA 1.667 59.733 58.000 0.110 0.000 1.275 79 F CB -0.976 38.077 39.000 0.089 0.000 1.008 79 F HN 0.108 nan 8.300 nan 0.000 0.480 80 D N 0.288 120.842 120.400 0.257 0.000 2.117 80 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 80 D C 2.133 178.529 176.300 0.159 0.000 0.982 80 D CA 1.105 55.216 54.000 0.185 0.000 0.828 80 D CB -0.275 40.612 40.800 0.144 0.000 0.967 80 D HN 0.228 nan 8.370 nan 0.000 0.464 81 K N 0.276 120.757 120.400 0.134 0.000 2.103 81 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 81 K C 2.284 178.944 176.600 0.101 0.000 1.048 81 K CA 0.625 56.980 56.287 0.112 0.000 0.930 81 K CB -0.122 32.445 32.500 0.111 0.000 0.716 81 K HN 0.174 nan 8.250 nan 0.000 0.444 82 L N 1.021 122.311 121.223 0.111 0.000 2.093 82 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 82 L C 1.810 178.733 176.870 0.088 0.000 1.085 82 L CA 1.030 55.927 54.840 0.095 0.000 0.755 82 L CB -0.440 41.698 42.059 0.133 0.000 0.904 82 L HN 0.196 nan 8.230 nan 0.000 0.435 83 D N 0.016 120.499 120.400 0.138 0.000 2.178 83 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 83 D C 1.697 178.087 176.300 0.149 0.000 0.980 83 D CA 1.100 55.191 54.000 0.151 0.000 0.842 83 D CB -0.084 40.836 40.800 0.200 0.000 0.948 83 D HN 0.314 nan 8.370 nan 0.000 0.472 84 D N -0.337 120.155 120.400 0.153 0.000 2.149 84 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 84 D C 2.136 178.431 176.300 -0.009 0.000 0.972 84 D CA 0.390 54.463 54.000 0.122 0.000 0.835 84 D CB -0.405 40.487 40.800 0.153 0.000 0.966 84 D HN 0.207 nan 8.370 nan 0.000 0.476 85 C N 1.117 120.409 119.300 -0.013 0.000 2.435 85 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 85 C C 2.851 177.786 174.990 -0.091 0.000 1.321 85 C CA 0.523 59.503 59.018 -0.063 0.000 1.752 85 C CB -0.933 26.772 27.740 -0.059 0.000 1.959 85 C HN 0.340 nan 8.230 nan 0.000 0.500 86 A N 0.477 123.251 122.820 -0.077 0.000 1.978 86 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 86 A C 2.254 179.762 177.584 -0.127 0.000 1.170 86 A CA 2.048 54.023 52.037 -0.104 0.000 0.636 86 A CB -0.597 18.358 19.000 -0.075 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.448 87 V N 0.309 120.129 119.914 -0.157 0.000 2.307 87 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 87 V C 2.415 178.420 176.094 -0.148 0.000 1.045 87 V CA 1.996 64.170 62.300 -0.210 0.000 1.024 87 V CB -0.722 30.864 31.823 -0.395 0.000 0.651 87 V HN 0.595 nan 8.190 nan 0.000 0.449 88 I N 0.031 120.513 120.570 -0.148 0.000 2.163 88 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 88 I C 2.665 178.727 176.117 -0.092 0.000 1.085 88 I CA 1.960 63.183 61.300 -0.128 0.000 1.347 88 I CB -0.507 37.417 38.000 -0.126 0.000 1.044 88 I HN 0.347 nan 8.210 nan 0.000 0.408 89 Q N 1.092 120.833 119.800 -0.098 0.000 2.124 89 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 89 Q C 2.117 178.073 176.000 -0.074 0.000 0.977 89 Q CA 1.739 57.487 55.803 -0.090 0.000 0.850 89 Q CB -0.373 28.287 28.738 -0.130 0.000 0.901 89 Q HN 0.489 nan 8.270 nan 0.000 0.429 90 Q N -0.760 118.991 119.800 -0.082 0.000 2.079 90 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 90 Q C 1.927 177.924 176.000 -0.005 0.000 0.974 90 Q CA 1.434 57.207 55.803 -0.050 0.000 0.840 90 Q CB 0.016 28.726 28.738 -0.046 0.000 0.898 90 Q HN 0.490 nan 8.270 nan 0.000 0.430 91 L N -0.525 120.689 121.223 -0.015 0.000 2.162 91 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 91 L C 2.566 179.438 176.870 0.003 0.000 1.086 91 L CA 1.504 56.346 54.840 0.003 0.000 0.778 91 L CB -0.369 41.689 42.059 -0.001 0.000 0.928 91 L HN 0.340 nan 8.230 nan 0.000 0.446 92 T N -4.761 109.789 114.554 -0.007 0.000 3.040 92 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 92 T C 1.167 175.893 174.700 0.043 0.000 1.064 92 T CA -0.312 61.794 62.100 0.010 0.000 1.110 92 T CB 0.208 69.074 68.868 -0.003 0.000 0.921 92 T HN 0.115 nan 8.240 nan 0.000 0.480 93 R N 0.345 120.867 120.500 0.036 0.000 3.946 93 R HA -0.159 4.181 4.340 -0.000 0.000 0.329 93 R C 0.874 177.283 176.300 0.180 0.000 1.209 93 R CA 0.898 57.041 56.100 0.072 0.000 0.909 93 R CB -2.443 27.911 30.300 0.090 0.000 1.355 93 R HN 0.715 nan 8.270 nan 0.000 0.539 94 A N -0.205 122.709 122.820 0.156 0.000 2.431 94 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 94 A C 0.867 178.582 177.584 0.219 0.000 1.230 94 A CA 0.832 53.033 52.037 0.273 0.000 0.928 94 A CB 0.443 19.543 19.000 0.167 0.000 1.006 94 A HN 0.299 nan 8.150 nan 0.000 0.520 95 T N -2.707 111.883 114.554 0.060 0.000 3.585 95 T HA 0.331 4.681 4.350 -0.000 0.000 0.252 95 T C -1.900 172.718 174.700 -0.136 0.000 1.382 95 T CA -0.949 61.136 62.100 -0.024 0.000 1.584 95 T CB 0.935 69.781 68.868 -0.037 0.000 0.892 95 T HN 0.090 nan 8.240 nan 0.000 0.671 96 P HA 0.008 nan 4.420 nan 0.000 0.226 96 P C -0.227 176.898 177.300 -0.291 0.000 1.153 96 P CA 0.550 63.449 63.100 -0.335 0.000 0.777 96 P CB 0.217 31.575 31.700 -0.571 0.000 0.794 97 N N -0.305 118.255 118.700 -0.234 0.000 2.269 97 N HA 0.309 5.049 4.740 -0.000 0.000 0.304 97 N C -0.886 174.532 175.510 -0.153 0.000 1.072 97 N CA -0.607 52.315 53.050 -0.214 0.000 0.802 97 N CB 2.801 41.193 38.487 -0.158 0.000 1.348 97 N HN -0.246 nan 8.380 nan 0.000 0.484 98 V N 0.589 120.400 119.914 -0.171 0.000 2.483 98 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 98 V C 0.351 176.506 176.094 0.102 0.000 1.035 98 V CA -0.651 61.617 62.300 -0.054 0.000 0.896 98 V CB 1.777 33.570 31.823 -0.050 0.000 0.986 98 V HN 0.625 nan 8.190 nan 0.000 0.447 99 S N 4.833 120.593 115.700 0.100 0.000 2.422 99 S HA 0.631 5.101 4.470 -0.000 0.000 0.308 99 S C -0.437 174.366 174.600 0.338 0.000 1.097 99 S CA -0.563 57.756 58.200 0.199 0.000 1.099 99 S CB 0.027 63.320 63.200 0.154 0.000 0.976 99 S HN 0.519 nan 8.310 nan 0.000 0.471 100 L N 4.359 125.792 121.223 0.350 0.000 2.421 100 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 100 L C 0.270 177.389 176.870 0.416 0.000 1.122 100 L CA -0.754 54.309 54.840 0.372 0.000 0.804 100 L CB 0.634 42.808 42.059 0.193 0.000 1.150 100 L HN 0.609 nan 8.230 nan 0.000 0.457 101 H N 2.156 121.441 119.070 0.359 0.000 2.823 101 H HA 0.428 4.984 4.556 -0.000 0.000 0.332 101 H C -1.163 174.188 175.328 0.038 0.000 0.980 101 H CA -0.628 55.517 56.048 0.161 0.000 1.286 101 H CB 1.588 31.424 29.762 0.123 0.000 1.541 101 H HN 0.254 nan 8.280 nan 0.000 0.521 102 I N 7.397 127.990 120.570 0.040 0.000 2.488 102 I HA 0.209 4.379 4.170 -0.000 0.000 0.299 102 I C -1.292 174.817 176.117 -0.013 0.000 0.984 102 I CA -2.702 58.616 61.300 0.030 0.000 1.250 102 I CB 1.686 39.656 38.000 -0.049 0.000 1.389 102 I HN 0.445 nan 8.210 nan 0.000 0.488 103 P HA -0.087 nan 4.420 nan 0.000 0.236 103 P C 1.169 178.557 177.300 0.148 0.000 1.177 103 P CA 0.770 63.898 63.100 0.046 0.000 0.773 103 P CB 0.119 31.853 31.700 0.056 0.000 0.878 104 W N 2.117 123.478 121.300 0.102 0.000 2.290 104 W HA -0.148 4.513 4.660 0.000 0.000 0.318 104 W C 0.918 177.486 176.519 0.081 0.000 1.248 104 W CA 1.307 58.700 57.345 0.081 0.000 1.263 104 W CB -1.843 27.661 29.460 0.073 0.000 1.147 104 W HN 0.137 nan 8.180 nan 0.000 0.494 105 D N -0.342 120.246 120.400 0.314 0.000 2.427 105 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 105 D C 0.364 176.696 176.300 0.054 0.000 1.157 105 D CA 0.056 54.152 54.000 0.159 0.000 0.828 105 D CB -0.366 40.535 40.800 0.168 0.000 0.974 105 D HN 0.076 nan 8.370 nan 0.000 0.498 106 K N 1.410 121.857 120.400 0.078 0.000 2.436 106 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 106 K C -0.486 176.134 176.600 0.034 0.000 1.044 106 K CA 0.071 56.381 56.287 0.038 0.000 1.028 106 K CB 0.284 32.815 32.500 0.052 0.000 0.919 106 K HN 0.091 nan 8.250 nan 0.000 0.474 107 A N 3.738 126.564 122.820 0.011 0.000 2.540 107 A HA 0.179 4.499 4.320 -0.000 0.000 0.291 107 A C -1.638 175.979 177.584 0.055 0.000 1.083 107 A CA -0.920 51.154 52.037 0.061 0.000 0.650 107 A CB 0.805 19.835 19.000 0.050 0.000 1.292 107 A HN 0.777 nan 8.150 nan 0.000 0.435 108 D N 0.724 121.193 120.400 0.115 0.000 2.412 108 D HA 0.331 4.971 4.640 -0.000 0.000 0.257 108 D C -1.543 174.794 176.300 0.061 0.000 1.217 108 D CA -0.816 53.233 54.000 0.081 0.000 0.897 108 D CB 0.882 41.739 40.800 0.096 0.000 1.132 108 D HN 0.115 nan 8.370 nan 0.000 0.493 109 P HA -0.209 nan 4.420 nan 0.000 0.217 109 P C 0.812 178.117 177.300 0.008 0.000 1.148 109 P CA 1.485 64.565 63.100 -0.033 0.000 0.834 109 P CB 0.185 31.861 31.700 -0.040 0.000 0.783 110 K N -0.379 120.045 120.400 0.039 0.000 2.057 110 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 110 K C 2.110 178.769 176.600 0.098 0.000 1.050 110 K CA 1.237 57.558 56.287 0.057 0.000 0.935 110 K CB -0.347 32.180 32.500 0.046 0.000 0.715 110 K HN 0.268 nan 8.250 nan 0.000 0.439 111 E N 1.007 121.289 120.200 0.137 0.000 2.047 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 111 E C 2.172 178.973 176.600 0.335 0.000 0.987 111 E CA 0.833 57.365 56.400 0.221 0.000 0.799 111 E CB -0.069 29.807 29.700 0.293 0.000 0.752 111 E HN 0.195 nan 8.360 nan 0.000 0.449 112 L N 0.826 122.209 121.223 0.266 0.000 1.971 112 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 112 L C 2.641 179.685 176.870 0.290 0.000 1.072 112 L CA 1.426 56.367 54.840 0.169 0.000 0.758 112 L CB -0.563 41.385 42.059 -0.186 0.000 0.889 112 L HN 0.046 nan 8.230 nan 0.000 0.433 113 K N 0.321 120.836 120.400 0.191 0.000 2.044 113 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 113 K C 2.042 178.787 176.600 0.241 0.000 1.049 113 K CA 1.757 58.219 56.287 0.291 0.000 0.927 113 K CB -0.571 32.022 32.500 0.155 0.000 0.713 113 K HN 0.285 nan 8.250 nan 0.000 0.443 114 A N 0.574 123.500 122.820 0.177 0.000 1.892 114 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 114 A C 2.221 179.892 177.584 0.144 0.000 1.188 114 A CA 2.182 54.299 52.037 0.133 0.000 0.631 114 A CB -0.654 18.409 19.000 0.106 0.000 0.822 114 A HN 0.313 nan 8.150 nan 0.000 0.447 115 R N -0.189 120.439 120.500 0.214 0.000 2.075 115 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 115 R C 2.225 178.615 176.300 0.150 0.000 1.126 115 R CA 1.829 58.056 56.100 0.212 0.000 0.963 115 R CB -1.389 29.130 30.300 0.366 0.000 0.858 115 R HN 0.422 nan 8.270 nan 0.000 0.435 116 G N 0.427 109.338 108.800 0.185 0.000 2.459 116 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 116 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 116 G C 1.075 175.947 174.900 -0.046 0.000 1.183 116 G CA 1.030 46.123 45.100 -0.013 0.000 0.776 116 G HN 0.340 nan 8.290 nan 0.000 0.552 117 D N 1.163 121.577 120.400 0.023 0.000 2.106 117 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 117 D C 2.866 179.153 176.300 -0.021 0.000 0.997 117 D CA 1.494 55.491 54.000 -0.004 0.000 0.834 117 D CB -0.445 40.374 40.800 0.033 0.000 0.956 117 D HN 0.310 nan 8.370 nan 0.000 0.448 118 A N 0.557 123.381 122.820 0.007 0.000 1.978 118 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 118 A C 2.324 179.882 177.584 -0.043 0.000 1.170 118 A CA 0.959 52.995 52.037 -0.003 0.000 0.636 118 A CB -0.569 18.448 19.000 0.028 0.000 0.810 118 A HN 0.219 nan 8.150 nan 0.000 0.448 119 L N -1.655 119.536 121.223 -0.054 0.000 2.529 119 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 119 L C 1.474 178.245 176.870 -0.166 0.000 1.113 119 L CA 0.498 55.278 54.840 -0.101 0.000 0.861 119 L CB 0.009 42.030 42.059 -0.062 0.000 1.012 119 L HN 0.554 nan 8.230 nan 0.000 0.461 120 G N 1.095 109.803 108.800 -0.154 0.000 2.212 120 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 120 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 120 G C -0.265 174.509 174.900 -0.210 0.000 1.062 120 G CA -0.155 44.837 45.100 -0.180 0.000 0.815 120 G HN 0.199 nan 8.290 nan 0.000 0.497 121 L N -0.401 120.682 121.223 -0.234 0.000 2.381 121 L HA 0.810 5.150 4.340 -0.000 0.000 0.268 121 L C 0.946 177.551 176.870 -0.443 0.000 0.997 121 L CA -0.582 54.062 54.840 -0.326 0.000 0.818 121 L CB 2.086 43.940 42.059 -0.342 0.000 1.310 121 L HN 0.255 nan 8.230 nan 0.000 0.416 122 G N 0.643 109.173 108.800 -0.450 0.000 2.705 122 G HA2 0.713 4.673 3.960 -0.000 0.000 0.299 122 G HA3 0.713 4.673 3.960 -0.000 0.000 0.299 122 G C -1.489 173.022 174.900 -0.648 0.000 1.315 122 G CA -0.365 44.477 45.100 -0.429 0.000 1.045 122 G HN 0.254 nan 8.290 nan 0.000 0.517 123 F N -0.670 119.252 119.950 -0.047 0.000 2.507 123 F HA 0.413 4.940 4.527 -0.000 0.000 0.325 123 F C 0.263 176.033 175.800 -0.050 0.000 1.116 123 F CA -0.652 57.330 58.000 -0.031 0.000 0.930 123 F CB 2.409 41.405 39.000 -0.006 0.000 1.146 123 F HN 0.499 nan 8.300 nan 0.000 0.447 124 D N 1.048 121.526 120.400 0.131 0.000 2.446 124 D HA 0.645 5.285 4.640 -0.000 0.000 0.288 124 D C -0.342 175.987 176.300 0.047 0.000 1.195 124 D CA -0.257 53.774 54.000 0.053 0.000 1.095 124 D CB 0.692 41.522 40.800 0.050 0.000 1.153 124 D HN 0.621 nan 8.370 nan 0.000 0.568 125 A N 0.453 123.308 122.820 0.058 0.000 2.540 125 A HA 0.239 4.559 4.320 -0.000 0.000 0.239 125 A C -0.001 177.648 177.584 0.109 0.000 1.061 125 A CA 0.079 52.148 52.037 0.054 0.000 0.758 125 A CB -0.121 19.005 19.000 0.211 0.000 0.991 125 A HN 0.426 nan 8.150 nan 0.000 0.502 126 M N 2.450 122.091 119.600 0.068 0.000 2.242 126 M HA 0.195 4.675 4.480 -0.000 0.000 0.344 126 M C -0.026 176.319 176.300 0.075 0.000 1.140 126 M CA 0.163 55.520 55.300 0.096 0.000 1.160 126 M CB 0.232 32.907 32.600 0.125 0.000 1.491 126 M HN 0.645 nan 8.290 nan 0.000 0.459 127 N N 1.339 120.023 118.700 -0.027 0.000 2.399 127 N HA 0.321 5.061 4.740 -0.000 0.000 0.280 127 N C -0.815 174.441 175.510 -0.423 0.000 1.008 127 N CA -0.208 52.706 53.050 -0.228 0.000 0.894 127 N CB 1.731 39.959 38.487 -0.431 0.000 1.273 127 N HN 0.611 nan 8.380 nan 0.000 0.486 128 S N 1.601 117.183 115.700 -0.197 0.000 2.652 128 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 128 S C -0.016 174.520 174.600 -0.105 0.000 1.243 128 S CA -0.791 57.392 58.200 -0.027 0.000 0.999 128 S CB 1.676 64.935 63.200 0.098 0.000 0.973 128 S HN 0.522 nan 8.310 nan 0.000 0.544 129 N N 0.880 119.495 118.700 -0.142 0.000 2.617 129 N HA 0.257 4.997 4.740 -0.000 0.000 0.263 129 N C -0.660 174.358 175.510 -0.820 0.000 1.074 129 N CA -0.339 52.346 53.050 -0.609 0.000 0.841 129 N CB 1.377 39.393 38.487 -0.784 0.000 1.221 129 N HN 0.871 nan 8.380 nan 0.000 0.529 130 T N 0.008 114.117 114.554 -0.740 0.000 3.380 130 T HA 0.210 4.560 4.350 -0.000 0.000 0.289 130 T C 0.388 174.709 174.700 -0.631 0.000 1.012 130 T CA -0.480 61.063 62.100 -0.928 0.000 0.944 130 T CB -1.177 67.023 68.868 -1.114 0.000 1.172 130 T HN 0.256 nan 8.240 nan 0.000 0.502 131 F N 0.593 120.380 119.950 -0.273 0.000 2.654 131 F HA 0.689 5.216 4.527 -0.000 0.000 0.303 131 F C 0.078 175.869 175.800 -0.015 0.000 1.099 131 F CA -1.178 56.714 58.000 -0.179 0.000 1.270 131 F CB -0.288 38.590 39.000 -0.203 0.000 1.024 131 F HN 0.310 nan 8.300 nan 0.000 0.548 132 S N -1.428 114.217 115.700 -0.092 0.000 2.567 132 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 132 S C -1.805 172.815 174.600 0.034 0.000 1.152 132 S CA -0.995 57.227 58.200 0.036 0.000 0.835 132 S CB 1.980 65.216 63.200 0.061 0.000 1.115 132 S HN 0.032 nan 8.310 nan 0.000 0.459 133 D N 1.139 121.552 120.400 0.022 0.000 2.177 133 D HA 0.691 5.331 4.640 -0.000 0.000 0.247 133 D C 0.075 176.351 176.300 -0.040 0.000 1.063 133 D CA -0.035 53.934 54.000 -0.051 0.000 0.867 133 D CB 1.796 42.541 40.800 -0.092 0.000 1.168 133 D HN 0.858 nan 8.370 nan 0.000 0.445 134 A N 2.688 125.468 122.820 -0.067 0.000 2.282 134 A HA 0.637 4.957 4.320 -0.000 0.000 0.319 134 A C -2.376 175.188 177.584 -0.035 0.000 1.121 134 A CA -1.392 50.628 52.037 -0.028 0.000 0.836 134 A CB 0.307 19.291 19.000 -0.026 0.000 1.146 134 A HN 0.310 nan 8.150 nan 0.000 0.494 135 P HA 0.325 nan 4.420 nan 0.000 0.267 135 P C 0.798 178.081 177.300 -0.029 0.000 1.209 135 P CA 1.785 64.876 63.100 -0.014 0.000 0.763 135 P CB 0.673 32.377 31.700 0.007 0.000 0.816 136 G N 1.722 110.495 108.800 -0.046 0.000 2.143 136 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 136 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 136 G C 0.152 175.002 174.900 -0.084 0.000 0.981 136 G CA -0.308 44.758 45.100 -0.056 0.000 0.665 136 G HN 0.637 nan 8.290 nan 0.000 0.528 137 Q N -0.086 119.649 119.800 -0.109 0.000 2.286 137 Q HA 0.658 4.998 4.340 -0.000 0.000 0.257 137 Q C 1.616 177.488 176.000 -0.213 0.000 0.941 137 Q CA 0.409 56.116 55.803 -0.160 0.000 0.912 137 Q CB 0.935 29.550 28.738 -0.204 0.000 1.192 137 Q HN 0.606 nan 8.270 nan 0.000 0.410 138 A N 4.837 127.499 122.820 -0.262 0.000 1.929 138 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 138 A C 0.188 177.393 177.584 -0.631 0.000 1.176 138 A CA 0.941 52.720 52.037 -0.429 0.000 0.628 138 A CB 0.069 18.776 19.000 -0.489 0.000 0.816 138 A HN 0.775 nan 8.150 nan 0.000 0.444 139 H N -0.317 118.611 119.070 -0.237 0.000 2.646 139 H HA 0.373 4.929 4.556 0.000 0.000 0.328 139 H C -0.461 174.602 175.328 -0.442 0.000 0.998 139 H CA -0.533 55.346 56.048 -0.281 0.000 1.225 139 H CB 1.366 30.965 29.762 -0.271 0.000 1.457 139 H HN 0.254 nan 8.280 nan 0.000 0.505 140 S N 1.977 117.553 115.700 -0.207 0.000 2.573 140 S HA -0.003 4.467 4.470 -0.000 0.000 0.277 140 S C 0.229 174.711 174.600 -0.197 0.000 1.346 140 S CA -0.158 57.898 58.200 -0.240 0.000 1.034 140 S CB 0.292 63.433 63.200 -0.098 0.000 0.879 140 S HN 0.464 nan 8.310 nan 0.000 0.528 141 Y N 2.246 122.537 120.300 -0.015 0.000 2.524 141 Y HA 0.312 4.862 4.550 -0.000 0.000 0.266 141 Y C 1.728 177.633 175.900 0.007 0.000 1.180 141 Y CA -0.564 57.549 58.100 0.021 0.000 1.244 141 Y CB -0.447 37.984 38.460 -0.047 0.000 1.125 141 Y HN 0.750 nan 8.280 nan 0.000 0.524 142 K N 0.149 120.567 120.400 0.031 0.000 2.059 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 142 K C 0.128 176.566 176.600 -0.269 0.000 1.050 142 K CA 1.985 58.142 56.287 -0.217 0.000 0.927 142 K CB -0.195 32.004 32.500 -0.503 0.000 0.714 142 K HN 0.293 nan 8.250 nan 0.000 0.447 143 Y N 0.030 120.421 120.300 0.151 0.000 2.683 143 Y HA 0.366 4.916 4.550 0.000 0.000 0.297 143 Y C 0.500 176.362 175.900 -0.063 0.000 1.147 143 Y CA 0.072 58.171 58.100 -0.001 0.000 1.274 143 Y CB 0.877 39.260 38.460 -0.128 0.000 1.143 143 Y HN 0.337 nan 8.280 nan 0.000 0.527 144 G N -0.539 108.393 108.800 0.220 0.000 2.423 144 G HA2 0.172 4.132 3.960 -0.000 0.000 0.684 144 G HA3 0.172 4.132 3.960 -0.000 0.000 0.684 144 G C 0.028 175.137 174.900 0.347 0.000 1.309 144 G CA -0.265 44.950 45.100 0.192 0.000 0.950 144 G HN 0.362 nan 8.290 nan 0.000 0.587 145 S N -1.037 114.745 115.700 0.137 0.000 3.669 145 S HA 0.368 4.838 4.470 -0.000 0.000 0.171 145 S C 2.073 176.699 174.600 0.044 0.000 0.855 145 S CA 0.591 58.794 58.200 0.004 0.000 1.037 145 S CB -0.259 62.587 63.200 -0.589 0.000 1.477 145 S HN 0.958 nan 8.310 nan 0.000 0.854 146 L N 2.804 124.003 121.223 -0.040 0.000 2.191 146 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 146 L C 2.410 179.317 176.870 0.063 0.000 1.103 146 L CA 1.552 56.378 54.840 -0.023 0.000 0.769 146 L CB -0.593 41.404 42.059 -0.103 0.000 0.908 146 L HN 0.717 nan 8.230 nan 0.000 0.438 147 S N -3.187 112.601 115.700 0.146 0.000 2.539 147 S HA 0.021 4.491 4.470 -0.000 0.000 0.221 147 S C 0.819 175.512 174.600 0.155 0.000 0.987 147 S CA -0.553 57.751 58.200 0.174 0.000 0.929 147 S CB -0.303 63.030 63.200 0.221 0.000 0.832 147 S HN 0.322 nan 8.310 nan 0.000 0.492 148 H N 3.034 122.151 119.070 0.079 0.000 3.016 148 H HA 0.018 4.574 4.556 -0.000 0.000 0.345 148 H C 1.647 177.010 175.328 0.059 0.000 1.066 148 H CA 1.711 57.813 56.048 0.090 0.000 1.390 148 H CB 1.317 31.146 29.762 0.111 0.000 1.344 148 H HN 0.457 nan 8.280 nan 0.000 0.605 149 T N 0.994 115.618 114.554 0.117 0.000 2.962 149 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 149 T C 0.888 175.709 174.700 0.202 0.000 1.088 149 T CA 0.618 62.792 62.100 0.124 0.000 1.127 149 T CB -0.052 68.824 68.868 0.013 0.000 0.883 149 T HN 0.454 nan 8.240 nan 0.000 0.493 150 N N 0.744 119.696 118.700 0.419 0.000 2.422 150 N HA 0.563 5.303 4.740 -0.000 0.000 0.264 150 N C 1.125 176.625 175.510 -0.018 0.000 1.063 150 N CA 0.280 53.399 53.050 0.116 0.000 0.959 150 N CB 1.126 39.611 38.487 -0.005 0.000 1.087 150 N HN 0.184 nan 8.380 nan 0.000 0.483 151 A N 4.026 126.821 122.820 -0.041 0.000 1.873 151 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 151 A C 2.129 179.634 177.584 -0.132 0.000 1.193 151 A CA 2.083 54.083 52.037 -0.062 0.000 0.629 151 A CB -1.362 17.609 19.000 -0.048 0.000 0.826 151 A HN 0.793 nan 8.150 nan 0.000 0.447 152 A N -1.174 121.512 122.820 -0.225 0.000 1.940 152 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 152 A C 2.303 179.619 177.584 -0.447 0.000 1.176 152 A CA 2.448 54.276 52.037 -0.348 0.000 0.631 152 A CB -1.327 17.362 19.000 -0.519 0.000 0.814 152 A HN 0.477 nan 8.150 nan 0.000 0.446 153 T N -0.373 113.866 114.554 -0.525 0.000 2.708 153 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 153 T C 2.064 176.718 174.700 -0.077 0.000 1.037 153 T CA 1.474 63.356 62.100 -0.363 0.000 1.146 153 T CB -0.237 68.259 68.868 -0.620 0.000 0.865 153 T HN 0.527 nan 8.240 nan 0.000 0.435 154 R N 1.074 121.539 120.500 -0.059 0.000 2.073 154 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 154 R C 2.884 179.178 176.300 -0.009 0.000 1.134 154 R CA 1.330 57.432 56.100 0.004 0.000 0.952 154 R CB -0.613 29.689 30.300 0.004 0.000 0.850 154 R HN 0.371 nan 8.270 nan 0.000 0.433 155 A N 1.280 124.078 122.820 -0.036 0.000 1.908 155 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 155 A C 2.149 179.739 177.584 0.010 0.000 1.181 155 A CA 1.646 53.668 52.037 -0.025 0.000 0.627 155 A CB -0.612 18.364 19.000 -0.040 0.000 0.818 155 A HN 0.434 nan 8.150 nan 0.000 0.445 156 Q N -0.588 119.230 119.800 0.030 0.000 2.084 156 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 156 Q C 2.164 178.249 176.000 0.142 0.000 0.978 156 Q CA 1.626 57.484 55.803 0.093 0.000 0.844 156 Q CB -0.341 28.472 28.738 0.125 0.000 0.898 156 Q HN 0.602 nan 8.270 nan 0.000 0.426 157 A N 0.021 122.931 122.820 0.149 0.000 1.898 157 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 157 A C 2.208 179.820 177.584 0.046 0.000 1.181 157 A CA 1.416 53.502 52.037 0.083 0.000 0.620 157 A CB -0.671 18.302 19.000 -0.045 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.442 158 V N 0.253 120.176 119.914 0.014 0.000 2.295 158 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 158 V C 2.641 178.736 176.094 0.001 0.000 1.049 158 V CA 2.462 64.754 62.300 -0.013 0.000 1.024 158 V CB -0.788 31.017 31.823 -0.031 0.000 0.648 158 V HN 0.719 nan 8.190 nan 0.000 0.447 159 E N 0.127 120.338 120.200 0.019 0.000 2.070 159 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 159 E C 2.240 178.850 176.600 0.017 0.000 1.004 159 E CA 1.977 58.384 56.400 0.011 0.000 0.805 159 E CB -0.591 29.124 29.700 0.025 0.000 0.744 159 E HN 0.747 nan 8.360 nan 0.000 0.451 160 H N 0.330 119.385 119.070 -0.025 0.000 2.319 160 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 160 H C 1.717 177.007 175.328 -0.062 0.000 1.092 160 H CA 1.841 57.867 56.048 -0.037 0.000 1.302 160 H CB -0.136 29.615 29.762 -0.019 0.000 1.373 160 H HN 0.224 nan 8.280 nan 0.000 0.497 161 N N 0.646 119.337 118.700 -0.015 0.000 2.166 161 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 161 N C 2.347 177.774 175.510 -0.139 0.000 1.019 161 N CA 0.968 53.970 53.050 -0.080 0.000 0.856 161 N CB -0.060 38.419 38.487 -0.013 0.000 0.993 161 N HN 0.380 nan 8.380 nan 0.000 0.426 162 L N 1.183 122.333 121.223 -0.122 0.000 2.093 162 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 162 L C 2.481 179.246 176.870 -0.174 0.000 1.085 162 L CA 0.985 55.740 54.840 -0.141 0.000 0.755 162 L CB -0.312 41.681 42.059 -0.110 0.000 0.904 162 L HN 0.207 nan 8.230 nan 0.000 0.435 163 E N -0.351 119.737 120.200 -0.187 0.000 2.106 163 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 163 E C 2.307 178.781 176.600 -0.210 0.000 0.984 163 E CA 1.340 57.625 56.400 -0.191 0.000 0.806 163 E CB 0.039 29.623 29.700 -0.192 0.000 0.750 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 C N 0.384 119.526 119.300 -0.263 0.000 2.422 164 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 164 C C 2.494 177.430 174.990 -0.089 0.000 1.305 164 C CA 0.331 59.236 59.018 -0.189 0.000 1.757 164 C CB -0.797 26.823 27.740 -0.200 0.000 1.962 164 C HN 0.488 nan 8.230 nan 0.000 0.499 165 I N 0.491 120.969 120.570 -0.154 0.000 2.315 165 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 165 I C 2.597 178.498 176.117 -0.359 0.000 1.117 165 I CA 1.205 62.317 61.300 -0.313 0.000 1.404 165 I CB -0.517 37.218 38.000 -0.442 0.000 1.071 165 I HN 0.339 nan 8.210 nan 0.000 0.419 166 E N 1.012 121.065 120.200 -0.246 0.000 2.047 166 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 166 E C 2.304 178.831 176.600 -0.122 0.000 0.987 166 E CA 1.340 57.623 56.400 -0.195 0.000 0.799 166 E CB -0.227 29.381 29.700 -0.153 0.000 0.752 166 E HN 0.511 nan 8.360 nan 0.000 0.449 167 I N 0.693 121.206 120.570 -0.095 0.000 2.286 167 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 167 I C 2.454 178.559 176.117 -0.021 0.000 1.115 167 I CA 1.265 62.525 61.300 -0.067 0.000 1.392 167 I CB -0.509 37.444 38.000 -0.078 0.000 1.065 167 I HN 0.105 nan 8.210 nan 0.000 0.418 168 G N 0.886 109.731 108.800 0.073 0.000 2.408 168 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 168 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 168 G C 1.722 176.833 174.900 0.352 0.000 1.150 168 G CA 0.351 45.623 45.100 0.286 0.000 0.776 168 G HN 0.319 nan 8.290 nan 0.000 0.542 169 K N 0.596 121.113 120.400 0.194 0.000 2.148 169 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 169 K C 2.820 179.471 176.600 0.085 0.000 1.050 169 K CA 0.898 57.271 56.287 0.143 0.000 0.942 169 K CB -0.113 32.314 32.500 -0.122 0.000 0.724 169 K HN 0.282 nan 8.250 nan 0.000 0.446 170 A N 1.792 124.628 122.820 0.025 0.000 1.968 170 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 170 A C 2.052 179.641 177.584 0.008 0.000 1.169 170 A CA 0.933 52.972 52.037 0.004 0.000 0.638 170 A CB -0.489 18.494 19.000 -0.027 0.000 0.812 170 A HN 0.438 nan 8.150 nan 0.000 0.446 171 I N -5.236 115.324 120.570 -0.017 0.000 3.728 171 I HA 0.472 4.642 4.170 -0.000 0.000 0.307 171 I C 1.161 177.341 176.117 0.105 0.000 1.276 171 I CA 0.749 62.013 61.300 -0.060 0.000 1.285 171 I CB 0.268 38.017 38.000 -0.418 0.000 1.038 171 I HN 0.333 nan 8.210 nan 0.000 0.445 172 G N 1.306 110.182 108.800 0.126 0.000 2.154 172 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.186 172 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.186 172 G C 0.283 175.249 174.900 0.110 0.000 1.000 172 G CA 0.178 45.363 45.100 0.141 0.000 0.664 172 G HN 0.502 nan 8.290 nan 0.000 0.513 173 S N -0.436 115.338 115.700 0.124 0.000 2.600 173 S HA 0.622 5.092 4.470 -0.000 0.000 0.265 173 S C 1.004 175.301 174.600 -0.504 0.000 1.325 173 S CA 0.301 58.447 58.200 -0.091 0.000 1.002 173 S CB 0.765 63.949 63.200 -0.027 0.000 0.921 173 S HN 0.200 nan 8.310 nan 0.000 0.554 174 K N 0.861 120.618 120.400 -1.071 0.000 2.562 174 K HA 0.453 4.773 4.320 -0.000 0.000 0.201 174 K C -0.601 174.956 176.600 -1.739 0.000 1.131 174 K CA 0.028 55.334 56.287 -1.634 0.000 1.059 174 K CB 0.842 32.944 32.500 -0.664 0.000 0.913 174 K HN 0.588 nan 8.250 nan 0.000 0.563 175 A N 0.753 122.605 122.820 -1.612 0.000 2.605 175 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 175 A C -2.125 175.237 177.584 -0.369 0.000 1.062 175 A CA -0.721 50.829 52.037 -0.812 0.000 0.682 175 A CB 1.281 19.927 19.000 -0.589 0.000 1.278 175 A HN 0.067 nan 8.150 nan 0.000 0.410 176 L N 0.792 121.950 121.223 -0.108 0.000 2.356 176 L HA 0.801 5.141 4.340 -0.000 0.000 0.277 176 L C -0.466 176.445 176.870 0.068 0.000 0.996 176 L CA 0.266 55.152 54.840 0.077 0.000 0.822 176 L CB 2.035 44.190 42.059 0.160 0.000 1.256 176 L HN 0.657 nan 8.230 nan 0.000 0.413 177 T N 4.501 119.157 114.554 0.171 0.000 2.794 177 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 177 T C -0.713 174.113 174.700 0.211 0.000 0.987 177 T CA -0.320 61.944 62.100 0.274 0.000 0.993 177 T CB 1.308 70.393 68.868 0.362 0.000 0.939 177 T HN 0.370 nan 8.240 nan 0.000 0.449 178 V N 4.351 124.403 119.914 0.230 0.000 2.326 178 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 178 V C -1.010 175.245 176.094 0.268 0.000 1.015 178 V CA -0.952 61.469 62.300 0.201 0.000 0.823 178 V CB 0.929 32.842 31.823 0.151 0.000 1.009 178 V HN 0.913 nan 8.190 nan 0.000 0.436 179 W N 8.488 129.862 121.300 0.124 0.000 2.475 179 W HA 0.798 5.458 4.660 0.000 0.000 0.320 179 W C -0.736 175.856 176.519 0.123 0.000 1.022 179 W CA -0.936 56.472 57.345 0.105 0.000 1.240 179 W CB 1.268 30.783 29.460 0.091 0.000 1.328 179 W HN 0.590 nan 8.180 nan 0.000 0.439 180 I N 2.873 122.885 120.570 -0.930 0.000 2.846 180 I HA 0.807 4.977 4.170 -0.000 0.000 0.307 180 I C 0.888 176.259 176.117 -1.244 0.000 1.053 180 I CA -1.129 59.648 61.300 -0.872 0.000 1.050 180 I CB 2.128 39.919 38.000 -0.349 0.000 1.239 180 I HN 0.622 nan 8.210 nan 0.000 0.439 181 G N 1.361 109.655 108.800 -0.842 0.000 2.939 181 G HA2 0.034 3.994 3.960 -0.000 0.000 0.210 181 G HA3 0.034 3.994 3.960 -0.000 0.000 0.210 181 G C 0.045 174.766 174.900 -0.297 0.000 1.160 181 G CA -0.133 44.626 45.100 -0.569 0.000 0.770 181 G HN 0.739 nan 8.290 nan 0.000 0.543 182 D N 0.859 121.115 120.400 -0.240 0.000 2.752 182 D HA 0.390 5.030 4.640 -0.000 0.000 0.225 182 D C 0.932 177.177 176.300 -0.091 0.000 1.104 182 D CA 1.856 55.792 54.000 -0.106 0.000 0.832 182 D CB 0.702 41.474 40.800 -0.047 0.000 1.161 182 D HN 0.395 nan 8.370 nan 0.000 0.505 183 G N 0.091 108.875 108.800 -0.026 0.000 2.360 183 G HA2 0.506 4.466 3.960 -0.000 0.000 0.276 183 G HA3 0.506 4.466 3.960 -0.000 0.000 0.276 183 G C -1.389 173.557 174.900 0.076 0.000 1.256 183 G CA -0.187 44.916 45.100 0.005 0.000 0.890 183 G HN 0.782 nan 8.290 nan 0.000 0.486 184 S N -1.214 114.561 115.700 0.124 0.000 2.569 184 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 184 S C -0.363 174.352 174.600 0.193 0.000 1.111 184 S CA -0.744 57.577 58.200 0.201 0.000 0.887 184 S CB 2.245 65.625 63.200 0.300 0.000 1.095 184 S HN 0.416 nan 8.310 nan 0.000 0.476 185 N N -0.358 118.417 118.700 0.125 0.000 2.205 185 N HA 0.428 5.168 4.740 -0.000 0.000 0.201 185 N C -1.501 173.675 175.510 -0.556 0.000 1.128 185 N CA 0.173 53.133 53.050 -0.150 0.000 0.867 185 N CB 0.025 38.350 38.487 -0.270 0.000 0.996 185 N HN 0.587 nan 8.380 nan 0.000 0.503 186 F N -0.269 119.754 119.950 0.122 0.000 2.608 186 F HA 0.424 4.951 4.527 -0.000 0.000 0.309 186 F C -2.353 173.235 175.800 -0.353 0.000 1.103 186 F CA -2.390 55.540 58.000 -0.117 0.000 0.954 186 F CB 1.923 40.885 39.000 -0.064 0.000 1.267 186 F HN -0.292 nan 8.300 nan 0.000 0.444 187 P HA 0.255 nan 4.420 nan 0.000 0.268 187 P C 0.688 177.866 177.300 -0.203 0.000 1.204 187 P CA 1.257 63.982 63.100 -0.625 0.000 0.768 187 P CB 0.828 32.200 31.700 -0.547 0.000 0.842 188 G N 2.329 111.030 108.800 -0.166 0.000 2.383 188 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.229 188 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.229 188 G C 1.358 176.202 174.900 -0.094 0.000 1.089 188 G CA 0.506 45.528 45.100 -0.131 0.000 0.640 188 G HN 0.557 nan 8.290 nan 0.000 0.510 189 Q N 0.850 120.634 119.800 -0.026 0.000 2.096 189 Q HA -0.002 4.338 4.340 -0.000 0.000 0.208 189 Q C 1.084 177.071 176.000 -0.021 0.000 0.993 189 Q CA 1.976 57.785 55.803 0.010 0.000 0.862 189 Q CB -0.138 28.685 28.738 0.141 0.000 0.915 189 Q HN 0.576 nan 8.270 nan 0.000 0.416 190 S N 0.263 115.953 115.700 -0.017 0.000 2.607 190 S HA 0.335 4.805 4.470 -0.000 0.000 0.303 190 S C -0.836 173.661 174.600 -0.172 0.000 1.086 190 S CA -0.907 57.271 58.200 -0.037 0.000 0.995 190 S CB 1.565 64.809 63.200 0.073 0.000 1.084 190 S HN 0.363 nan 8.310 nan 0.000 0.507 191 N N 1.411 120.043 118.700 -0.114 0.000 2.501 191 N HA 0.190 4.930 4.740 -0.000 0.000 0.245 191 N C 0.253 175.751 175.510 -0.019 0.000 0.974 191 N CA -0.380 52.576 53.050 -0.156 0.000 0.941 191 N CB 0.207 38.655 38.487 -0.065 0.000 1.122 191 N HN 0.359 nan 8.380 nan 0.000 0.507 192 F N 2.032 122.013 119.950 0.051 0.000 2.063 192 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 192 F C 2.426 178.267 175.800 0.069 0.000 1.105 192 F CA 1.366 59.386 58.000 0.032 0.000 1.215 192 F CB -1.258 37.743 39.000 0.002 0.000 0.972 192 F HN 0.422 nan 8.300 nan 0.000 0.483 193 T N -0.070 114.642 114.554 0.264 0.000 2.701 193 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 193 T C 2.086 176.895 174.700 0.181 0.000 1.040 193 T CA 1.436 63.666 62.100 0.217 0.000 1.147 193 T CB -0.295 68.661 68.868 0.146 0.000 0.865 193 T HN 0.169 nan 8.240 nan 0.000 0.426 194 R N 0.981 121.551 120.500 0.116 0.000 2.120 194 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 194 R C 2.765 179.131 176.300 0.110 0.000 1.123 194 R CA 1.182 57.332 56.100 0.083 0.000 0.975 194 R CB -0.442 29.884 30.300 0.043 0.000 0.866 194 R HN 0.368 nan 8.270 nan 0.000 0.446 195 A N 0.909 123.817 122.820 0.146 0.000 1.873 195 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 195 A C 1.911 179.649 177.584 0.258 0.000 1.186 195 A CA 0.980 53.118 52.037 0.167 0.000 0.616 195 A CB -0.602 18.495 19.000 0.162 0.000 0.823 195 A HN 0.304 nan 8.150 nan 0.000 0.442 196 F N 1.292 121.291 119.950 0.083 0.000 2.134 196 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 196 F C 2.162 178.036 175.800 0.124 0.000 1.097 196 F CA 1.841 59.889 58.000 0.081 0.000 1.264 196 F CB -0.680 38.336 39.000 0.027 0.000 1.001 196 F HN 0.412 nan 8.300 nan 0.000 0.479 197 E N -0.191 120.043 120.200 0.058 0.000 2.085 197 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 197 E C 2.347 178.922 176.600 -0.041 0.000 0.994 197 E CA 1.419 57.772 56.400 -0.079 0.000 0.801 197 E CB -0.240 29.448 29.700 -0.020 0.000 0.743 197 E HN 0.437 nan 8.360 nan 0.000 0.453 198 R N -0.135 120.390 120.500 0.042 0.000 2.096 198 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 198 R C 2.357 178.683 176.300 0.043 0.000 1.127 198 R CA 1.354 57.478 56.100 0.040 0.000 0.968 198 R CB -0.433 29.910 30.300 0.072 0.000 0.861 198 R HN 0.289 nan 8.270 nan 0.000 0.440 199 Y N 1.657 121.957 120.300 0.000 0.000 2.181 199 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 199 Y C 1.914 177.775 175.900 -0.065 0.000 1.146 199 Y CA 1.418 59.526 58.100 0.014 0.000 1.164 199 Y CB -0.219 38.325 38.460 0.140 0.000 0.982 199 Y HN -0.063 nan 8.280 nan 0.000 0.515 200 L N -1.007 120.175 121.223 -0.069 0.000 2.056 200 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 200 L C 2.839 179.587 176.870 -0.203 0.000 1.078 200 L CA 1.570 56.289 54.840 -0.202 0.000 0.749 200 L CB -0.902 40.961 42.059 -0.327 0.000 0.901 200 L HN 0.222 nan 8.230 nan 0.000 0.433 201 S N -0.282 115.324 115.700 -0.156 0.000 2.359 201 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 201 S C 2.134 176.655 174.600 -0.131 0.000 1.035 201 S CA 1.367 59.493 58.200 -0.124 0.000 1.018 201 S CB -0.122 63.026 63.200 -0.085 0.000 0.876 201 S HN 0.438 nan 8.310 nan 0.000 0.448 202 A N 1.775 124.502 122.820 -0.155 0.000 1.877 202 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 202 A C 2.276 179.745 177.584 -0.190 0.000 1.186 202 A CA 1.666 53.608 52.037 -0.158 0.000 0.620 202 A CB -0.606 18.294 19.000 -0.167 0.000 0.822 202 A HN 0.549 nan 8.150 nan 0.000 0.443 203 M N -0.426 118.994 119.600 -0.300 0.000 2.213 203 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 203 M C 2.430 178.671 176.300 -0.098 0.000 1.062 203 M CA 1.401 56.553 55.300 -0.247 0.000 1.105 203 M CB -1.343 31.038 32.600 -0.366 0.000 1.385 203 M HN 0.508 nan 8.290 nan 0.000 0.417 204 A N 0.069 122.818 122.820 -0.119 0.000 2.019 204 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 204 A C 2.051 179.626 177.584 -0.014 0.000 1.164 204 A CA 1.476 53.462 52.037 -0.085 0.000 0.644 204 A CB -0.521 18.404 19.000 -0.125 0.000 0.805 204 A HN 0.581 nan 8.150 nan 0.000 0.449 205 E N -0.338 119.840 120.200 -0.038 0.000 2.076 205 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 205 E C 1.846 178.439 176.600 -0.011 0.000 0.979 205 E CA 0.949 57.334 56.400 -0.025 0.000 0.807 205 E CB -0.243 29.429 29.700 -0.046 0.000 0.761 205 E HN 0.682 nan 8.360 nan 0.000 0.454 206 I N 0.620 121.178 120.570 -0.020 0.000 2.286 206 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 206 I C 2.421 178.538 176.117 -0.001 0.000 1.115 206 I CA 1.093 62.376 61.300 -0.029 0.000 1.392 206 I CB -0.275 37.702 38.000 -0.038 0.000 1.065 206 I HN 0.129 nan 8.210 nan 0.000 0.418 207 Y N 2.047 122.301 120.300 -0.077 0.000 2.207 207 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 207 Y C 2.410 178.272 175.900 -0.063 0.000 1.156 207 Y CA 1.642 59.706 58.100 -0.060 0.000 1.182 207 Y CB -0.172 38.256 38.460 -0.054 0.000 0.979 207 Y HN 0.005 nan 8.280 nan 0.000 0.521 208 K N -0.965 119.520 120.400 0.142 0.000 2.211 208 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 208 K C 1.853 178.422 176.600 -0.053 0.000 1.050 208 K CA 0.963 57.286 56.287 0.061 0.000 0.945 208 K CB -0.385 32.136 32.500 0.034 0.000 0.732 208 K HN 0.406 nan 8.250 nan 0.000 0.451 209 G N 0.652 109.395 108.800 -0.096 0.000 3.233 209 G HA2 0.105 4.065 3.960 -0.000 0.000 0.227 209 G HA3 0.105 4.065 3.960 -0.000 0.000 0.227 209 G C 0.156 174.908 174.900 -0.248 0.000 1.175 209 G CA -0.292 44.713 45.100 -0.158 0.000 0.781 209 G HN 0.022 nan 8.290 nan 0.000 0.542 210 L N 1.392 122.461 121.223 -0.257 0.000 2.290 210 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 210 L C -1.935 174.769 176.870 -0.277 0.000 1.078 210 L CA -1.851 52.806 54.840 -0.306 0.000 0.815 210 L CB 1.491 43.353 42.059 -0.328 0.000 1.162 210 L HN -0.079 nan 8.230 nan 0.000 0.435 211 P HA -0.026 nan 4.420 nan 0.000 0.272 211 P C 0.060 177.319 177.300 -0.069 0.000 1.248 211 P CA -0.236 62.724 63.100 -0.234 0.000 0.799 211 P CB 0.609 32.100 31.700 -0.348 0.000 0.997 212 D N -0.025 120.359 120.400 -0.026 0.000 2.264 212 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 212 D C 0.737 177.063 176.300 0.045 0.000 0.966 212 D CA 1.310 55.312 54.000 0.002 0.000 0.864 212 D CB -0.279 40.524 40.800 0.005 0.000 0.933 212 D HN 0.514 nan 8.370 nan 0.000 0.499 213 D N -1.531 118.935 120.400 0.109 0.000 2.463 213 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 213 D C -0.013 176.376 176.300 0.148 0.000 1.174 213 D CA -0.492 53.574 54.000 0.109 0.000 0.829 213 D CB -0.595 40.258 40.800 0.089 0.000 0.993 213 D HN 0.021 nan 8.370 nan 0.000 0.497 214 W N 1.214 122.438 121.300 -0.127 0.000 2.497 214 W HA 0.519 5.179 4.660 -0.000 0.000 0.359 214 W C 0.400 176.780 176.519 -0.231 0.000 1.131 214 W CA -0.642 56.601 57.345 -0.170 0.000 1.280 214 W CB 1.307 30.658 29.460 -0.182 0.000 1.319 214 W HN -0.391 nan 8.180 nan 0.000 0.626 215 K N 1.714 122.008 120.400 -0.178 0.000 2.426 215 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 215 K C -1.740 174.541 176.600 -0.531 0.000 0.941 215 K CA -1.284 54.778 56.287 -0.374 0.000 0.808 215 K CB 2.424 34.610 32.500 -0.523 0.000 1.265 215 K HN 0.207 nan 8.250 nan 0.000 0.432 216 L N 3.115 124.111 121.223 -0.378 0.000 2.287 216 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 216 L C -1.661 175.135 176.870 -0.123 0.000 1.022 216 L CA -0.212 54.496 54.840 -0.221 0.000 0.814 216 L CB 0.460 42.502 42.059 -0.029 0.000 1.217 216 L HN 0.379 nan 8.230 nan 0.000 0.420 217 F N 3.184 123.192 119.950 0.097 0.000 2.426 217 F HA 0.552 5.079 4.527 -0.000 0.000 0.348 217 F C 0.500 176.371 175.800 0.119 0.000 1.124 217 F CA -0.865 57.190 58.000 0.092 0.000 1.008 217 F CB 1.562 40.595 39.000 0.054 0.000 1.139 217 F HN 0.538 nan 8.300 nan 0.000 0.452 218 S N 1.662 117.567 115.700 0.342 0.000 2.578 218 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 218 S C -0.628 174.116 174.600 0.240 0.000 1.195 218 S CA -0.826 57.552 58.200 0.297 0.000 1.050 218 S CB 2.162 65.557 63.200 0.324 0.000 1.012 218 S HN 0.691 nan 8.310 nan 0.000 0.511 219 E N 2.002 122.341 120.200 0.231 0.000 2.218 219 E HA 0.216 4.566 4.350 -0.000 0.000 0.263 219 E C -0.553 176.165 176.600 0.197 0.000 0.879 219 E CA -0.774 55.720 56.400 0.157 0.000 0.762 219 E CB 0.732 30.530 29.700 0.163 0.000 1.166 219 E HN 0.933 nan 8.360 nan 0.000 0.415 220 H N 3.092 122.237 119.070 0.125 0.000 2.547 220 H HA 0.535 5.091 4.556 0.000 0.000 0.362 220 H C -0.846 174.529 175.328 0.079 0.000 1.181 220 H CA -0.659 55.431 56.048 0.071 0.000 1.376 220 H CB 1.402 31.184 29.762 0.033 0.000 1.488 220 H HN 0.395 nan 8.280 nan 0.000 0.583 221 K N 2.733 123.171 120.400 0.063 0.000 2.575 221 K HA 0.091 4.411 4.320 -0.000 0.000 0.255 221 K C 0.663 177.219 176.600 -0.074 0.000 0.953 221 K CA -0.542 55.660 56.287 -0.142 0.000 0.840 221 K CB 2.359 34.684 32.500 -0.292 0.000 1.303 221 K HN 0.711 nan 8.250 nan 0.000 0.438 222 M N 3.515 123.087 119.600 -0.046 0.000 2.149 222 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 222 M C -0.498 175.900 176.300 0.163 0.000 1.064 222 M CA 1.705 57.054 55.300 0.081 0.000 1.102 222 M CB 0.084 32.816 32.600 0.220 0.000 1.369 222 M HN 0.615 nan 8.290 nan 0.000 0.408 223 Y N -2.766 117.479 120.300 -0.092 0.000 2.779 223 Y HA 0.468 5.018 4.550 -0.000 0.000 0.340 223 Y C -1.130 174.683 175.900 -0.146 0.000 1.252 223 Y CA -1.705 56.328 58.100 -0.111 0.000 1.072 223 Y CB 0.112 38.567 38.460 -0.007 0.000 1.343 223 Y HN 0.291 nan 8.280 nan 0.000 0.450 224 E N 1.617 121.662 120.200 -0.258 0.000 7.494 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.356 224 E C -2.346 174.136 176.600 -0.197 0.000 0.670 224 E CA 0.499 56.666 56.400 -0.388 0.000 1.219 224 E CB 0.211 29.806 29.700 -0.175 0.000 0.933 224 E HN 0.648 nan 8.360 nan 0.000 0.264 225 P HA -0.015 nan 4.420 nan 0.000 0.229 225 P C 0.256 177.076 177.300 -0.800 0.000 1.160 225 P CA 1.156 64.009 63.100 -0.412 0.000 0.777 225 P CB 0.196 31.816 31.700 -0.135 0.000 0.814 226 A N -0.300 122.193 122.820 -0.545 0.000 2.366 226 A HA 0.379 4.699 4.320 -0.000 0.000 0.272 226 A C 0.038 177.320 177.584 -0.503 0.000 1.135 226 A CA -0.311 51.477 52.037 -0.414 0.000 0.804 226 A CB -0.349 18.547 19.000 -0.174 0.000 1.064 226 A HN -0.033 nan 8.150 nan 0.000 0.499 227 F N 0.897 120.879 119.950 0.053 0.000 2.678 227 F HA 0.173 4.700 4.527 -0.000 0.000 0.305 227 F C 1.108 176.926 175.800 0.029 0.000 1.090 227 F CA 0.183 58.205 58.000 0.036 0.000 1.272 227 F CB -0.045 38.949 39.000 -0.010 0.000 1.060 227 F HN 0.812 nan 8.300 nan 0.000 0.576 228 Y N 0.150 120.482 120.300 0.053 0.000 2.678 228 Y HA 0.341 4.891 4.550 -0.000 0.000 0.274 228 Y C 0.590 176.525 175.900 0.058 0.000 1.114 228 Y CA 0.365 58.491 58.100 0.042 0.000 1.274 228 Y CB 0.205 38.685 38.460 0.033 0.000 1.438 228 Y HN -0.135 nan 8.280 nan 0.000 0.493 229 S N -0.342 115.234 115.700 -0.208 0.000 2.541 229 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 229 S C -1.031 173.500 174.600 -0.116 0.000 1.133 229 S CA -0.562 57.467 58.200 -0.285 0.000 0.876 229 S CB 2.061 65.147 63.200 -0.191 0.000 1.105 229 S HN 0.081 nan 8.310 nan 0.000 0.470 230 T N 2.289 116.739 114.554 -0.173 0.000 2.841 230 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 230 T C 1.313 175.890 174.700 -0.205 0.000 1.000 230 T CA -0.639 61.371 62.100 -0.151 0.000 0.977 230 T CB 1.614 70.401 68.868 -0.135 0.000 0.979 230 T HN 0.528 nan 8.240 nan 0.000 0.446 231 V N 2.937 122.739 119.914 -0.186 0.000 2.287 231 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 231 V C 1.223 177.061 176.094 -0.428 0.000 1.053 231 V CA 1.466 63.612 62.300 -0.257 0.000 1.027 231 V CB -0.218 31.493 31.823 -0.186 0.000 0.646 231 V HN 0.715 nan 8.190 nan 0.000 0.447 232 V N 2.833 122.530 119.914 -0.362 0.000 2.180 232 V HA 0.158 4.278 4.120 -0.000 0.000 0.265 232 V C 1.233 177.235 176.094 -0.152 0.000 1.214 232 V CA -0.109 62.005 62.300 -0.309 0.000 1.130 232 V CB 0.701 32.376 31.823 -0.247 0.000 1.266 232 V HN 0.602 nan 8.190 nan 0.000 0.473 233 Q N 1.959 121.640 119.800 -0.199 0.000 2.212 233 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 233 Q C 0.169 176.160 176.000 -0.015 0.000 0.950 233 Q CA 1.548 57.281 55.803 -0.116 0.000 0.863 233 Q CB 0.442 29.066 28.738 -0.191 0.000 0.944 233 Q HN 0.764 nan 8.270 nan 0.000 0.465 234 D N -1.924 118.424 120.400 -0.086 0.000 2.752 234 D HA 0.049 4.689 4.640 -0.000 0.000 0.313 234 D C 0.883 176.905 176.300 -0.463 0.000 1.225 234 D CA -0.536 53.383 54.000 -0.136 0.000 0.976 234 D CB -0.866 39.871 40.800 -0.106 0.000 1.443 234 D HN 0.149 nan 8.370 nan 0.000 0.515 235 W N 0.539 121.343 121.300 -0.826 0.000 2.465 235 W HA 0.124 4.784 4.660 0.000 0.000 0.268 235 W C 1.037 177.424 176.519 -0.220 0.000 1.242 235 W CA 0.961 57.913 57.345 -0.655 0.000 1.248 235 W CB -1.336 27.867 29.460 -0.428 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.811 109.964 108.800 -1.079 0.000 2.453 236 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 236 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 236 G C 1.504 176.147 174.900 -0.427 0.000 1.201 236 G CA 2.358 46.878 45.100 -0.968 0.000 0.784 236 G HN 0.276 nan 8.290 nan 0.000 0.545 237 T N 1.066 115.398 114.554 -0.369 0.000 2.759 237 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 237 T C 2.325 176.963 174.700 -0.103 0.000 1.042 237 T CA 1.315 63.232 62.100 -0.305 0.000 1.140 237 T CB -0.300 68.265 68.868 -0.504 0.000 0.864 237 T HN 0.246 nan 8.240 nan 0.000 0.455 238 N N 0.537 119.194 118.700 -0.071 0.000 2.069 238 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 238 N C 1.630 177.214 175.510 0.123 0.000 1.031 238 N CA 1.320 54.425 53.050 0.091 0.000 0.852 238 N CB -0.512 38.090 38.487 0.192 0.000 1.018 238 N HN 0.506 nan 8.380 nan 0.000 0.423 239 Y N 1.274 121.572 120.300 -0.004 0.000 2.165 239 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 239 Y C 2.232 178.148 175.900 0.026 0.000 1.155 239 Y CA 1.438 59.552 58.100 0.022 0.000 1.164 239 Y CB -0.463 37.941 38.460 -0.093 0.000 0.978 239 Y HN 0.057 nan 8.280 nan 0.000 0.513 240 L N -0.413 120.784 121.223 -0.043 0.000 2.079 240 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 240 L C 2.425 179.284 176.870 -0.018 0.000 1.081 240 L CA 1.523 56.343 54.840 -0.032 0.000 0.752 240 L CB -0.602 41.549 42.059 0.153 0.000 0.896 240 L HN 0.301 nan 8.230 nan 0.000 0.433 241 I N -0.077 120.562 120.570 0.116 0.000 2.113 241 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 241 I C 2.824 178.963 176.117 0.036 0.000 1.070 241 I CA 1.364 62.760 61.300 0.159 0.000 1.332 241 I CB -0.512 37.675 38.000 0.311 0.000 1.044 241 I HN 0.196 nan 8.210 nan 0.000 0.402 242 A N -0.121 122.703 122.820 0.006 0.000 1.933 242 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 242 A C 2.220 179.738 177.584 -0.110 0.000 1.175 242 A CA 1.864 53.901 52.037 -0.001 0.000 0.628 242 A CB -0.570 18.460 19.000 0.051 0.000 0.814 242 A HN 0.421 nan 8.150 nan 0.000 0.444 243 Q N -0.558 119.058 119.800 -0.308 0.000 2.230 243 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 243 Q C 1.897 177.800 176.000 -0.161 0.000 0.963 243 Q CA 2.138 57.768 55.803 -0.287 0.000 0.866 243 Q CB -0.612 27.819 28.738 -0.512 0.000 0.931 243 Q HN 0.582 nan 8.270 nan 0.000 0.452 244 T N 0.278 114.741 114.554 -0.152 0.000 2.894 244 T HA 0.056 4.406 4.350 -0.000 0.000 0.258 244 T C 1.643 176.230 174.700 -0.188 0.000 1.043 244 T CA 0.801 62.816 62.100 -0.141 0.000 1.141 244 T CB -0.071 68.716 68.868 -0.135 0.000 0.873 244 T HN 0.185 nan 8.240 nan 0.000 0.449 245 L N 0.279 121.390 121.223 -0.187 0.000 2.027 245 L HA 0.210 4.550 4.340 -0.000 0.000 0.206 245 L C 1.564 178.076 176.870 -0.597 0.000 1.074 245 L CA 1.072 55.699 54.840 -0.354 0.000 0.745 245 L CB -0.746 41.237 42.059 -0.126 0.000 0.898 245 L HN 0.524 nan 8.230 nan 0.000 0.433 246 G N -2.407 106.265 108.800 -0.212 0.000 2.362 246 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.288 246 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.288 246 G C -2.627 172.378 174.900 0.175 0.000 1.305 246 G CA -0.484 44.579 45.100 -0.063 0.000 0.910 246 G HN -0.240 nan 8.290 nan 0.000 0.518 247 P HA 0.026 nan 4.420 nan 0.000 0.218 247 P C 1.443 178.859 177.300 0.193 0.000 1.148 247 P CA 1.385 64.594 63.100 0.183 0.000 0.822 247 P CB 0.085 31.876 31.700 0.151 0.000 0.784 248 K N -1.027 119.513 120.400 0.233 0.000 2.487 248 K HA 0.245 4.565 4.320 -0.000 0.000 0.192 248 K C 0.587 177.246 176.600 0.098 0.000 1.027 248 K CA -0.049 56.281 56.287 0.071 0.000 1.054 248 K CB 0.158 32.551 32.500 -0.178 0.000 0.824 248 K HN 0.054 nan 8.250 nan 0.000 0.510 249 A N 1.861 124.842 122.820 0.268 0.000 2.249 249 A HA 0.319 4.639 4.320 -0.000 0.000 0.314 249 A C -0.485 177.248 177.584 0.248 0.000 1.290 249 A CA -0.519 51.668 52.037 0.251 0.000 0.893 249 A CB 0.560 19.744 19.000 0.307 0.000 1.165 249 A HN 0.100 nan 8.150 nan 0.000 0.530 250 Q N 0.444 120.449 119.800 0.341 0.000 2.633 250 Q HA 0.539 4.879 4.340 -0.000 0.000 0.292 250 Q C -1.196 175.027 176.000 0.372 0.000 1.089 250 Q CA -0.828 55.201 55.803 0.376 0.000 0.811 250 Q CB 2.154 31.157 28.738 0.442 0.000 1.472 250 Q HN 0.751 nan 8.270 nan 0.000 0.464 251 C N 1.221 120.670 119.300 0.249 0.000 2.358 251 C HA 0.603 5.063 4.460 -0.000 0.000 0.342 251 C C -0.254 174.736 174.990 -0.000 0.000 1.234 251 C CA -0.669 58.463 59.018 0.190 0.000 1.969 251 C CB -0.152 27.747 27.740 0.264 0.000 2.346 251 C HN 0.543 nan 8.230 nan 0.000 0.525 252 L N 2.844 124.027 121.223 -0.066 0.000 2.307 252 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 252 L C -0.637 176.034 176.870 -0.331 0.000 1.023 252 L CA -0.414 54.231 54.840 -0.326 0.000 0.810 252 L CB 1.516 43.276 42.059 -0.498 0.000 1.231 252 L HN 0.422 nan 8.230 nan 0.000 0.423 253 V N 2.306 121.939 119.914 -0.469 0.000 2.328 253 V HA 0.194 4.314 4.120 -0.000 0.000 0.278 253 V C -0.176 175.316 176.094 -1.004 0.000 1.021 253 V CA -0.580 61.383 62.300 -0.563 0.000 0.838 253 V CB 1.443 32.993 31.823 -0.456 0.000 0.999 253 V HN 0.642 nan 8.190 nan 0.000 0.447 254 D N 5.041 124.946 120.400 -0.825 0.000 2.359 254 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 254 D C 1.156 177.085 176.300 -0.618 0.000 1.118 254 D CA -0.503 52.989 54.000 -0.846 0.000 0.844 254 D CB 1.563 41.634 40.800 -1.215 0.000 1.059 254 D HN 0.390 nan 8.370 nan 0.000 0.493 255 L N 4.351 125.316 121.223 -0.431 0.000 2.058 255 L HA -0.203 4.137 4.340 -0.000 0.000 0.226 255 L C 1.547 178.454 176.870 0.061 0.000 1.089 255 L CA 2.634 57.457 54.840 -0.029 0.000 0.799 255 L CB -1.116 41.031 42.059 0.147 0.000 0.900 255 L HN 0.603 nan 8.230 nan 0.000 0.442 256 G N -2.406 106.355 108.800 -0.066 0.000 3.262 256 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.228 256 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.228 256 G C 0.742 175.678 174.900 0.060 0.000 1.197 256 G CA -0.185 44.931 45.100 0.027 0.000 0.819 256 G HN 0.702 nan 8.290 nan 0.000 0.531 257 H N 0.132 119.012 119.070 -0.317 0.000 2.550 257 H HA 0.206 4.762 4.556 -0.000 0.000 0.304 257 H C -0.142 174.871 175.328 -0.525 0.000 1.086 257 H CA -0.540 55.237 56.048 -0.453 0.000 1.089 257 H CB 0.309 29.732 29.762 -0.566 0.000 1.528 257 H HN 0.300 nan 8.280 nan 0.000 0.539 258 H N -0.083 119.072 119.070 0.143 0.000 2.679 258 H HA 0.406 4.962 4.556 -0.000 0.000 0.367 258 H C -0.022 175.397 175.328 0.152 0.000 1.162 258 H CA -0.852 55.288 56.048 0.153 0.000 1.181 258 H CB 1.623 31.459 29.762 0.123 0.000 1.693 258 H HN 0.296 nan 8.280 nan 0.000 0.538 259 A N 2.605 125.590 122.820 0.275 0.000 2.466 259 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 259 A C -2.133 175.552 177.584 0.169 0.000 1.074 259 A CA -0.905 51.252 52.037 0.201 0.000 0.774 259 A CB -0.662 18.423 19.000 0.142 0.000 1.015 259 A HN 0.396 nan 8.150 nan 0.000 0.498 260 P HA 0.062 nan 4.420 nan 0.000 0.264 260 P C 0.009 177.354 177.300 0.075 0.000 1.183 260 P CA 0.600 63.762 63.100 0.102 0.000 0.763 260 P CB 0.224 31.976 31.700 0.087 0.000 0.807 261 N N -1.289 117.446 118.700 0.058 0.000 2.936 261 N HA -0.138 4.602 4.740 -0.000 0.000 0.236 261 N C -0.403 175.123 175.510 0.027 0.000 0.930 261 N CA 1.173 54.244 53.050 0.036 0.000 0.966 261 N CB -2.371 36.134 38.487 0.030 0.000 1.090 261 N HN 0.383 nan 8.380 nan 0.000 0.592 262 T N 1.790 116.368 114.554 0.040 0.000 2.934 262 T HA -0.029 4.321 4.350 -0.000 0.000 0.306 262 T C 0.790 175.459 174.700 -0.052 0.000 1.042 262 T CA -0.093 62.012 62.100 0.008 0.000 1.145 262 T CB 0.545 69.432 68.868 0.033 0.000 0.982 262 T HN 0.139 nan 8.240 nan 0.000 0.544 263 N N 3.401 122.056 118.700 -0.075 0.000 2.448 263 N HA 0.094 4.834 4.740 -0.000 0.000 0.250 263 N C 1.095 176.491 175.510 -0.190 0.000 1.136 263 N CA -0.122 52.865 53.050 -0.106 0.000 0.953 263 N CB 0.020 38.454 38.487 -0.089 0.000 1.251 263 N HN 0.563 nan 8.380 nan 0.000 0.502 264 I N 1.981 122.427 120.570 -0.207 0.000 2.252 264 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 264 I C 2.247 178.239 176.117 -0.209 0.000 1.102 264 I CA 0.774 61.897 61.300 -0.294 0.000 1.385 264 I CB -0.078 37.798 38.000 -0.207 0.000 1.064 264 I HN 0.530 nan 8.210 nan 0.000 0.414 265 E N 1.679 121.786 120.200 -0.154 0.000 2.160 265 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 265 E C 2.103 178.596 176.600 -0.178 0.000 0.991 265 E CA 1.530 57.839 56.400 -0.152 0.000 0.810 265 E CB -0.732 28.869 29.700 -0.165 0.000 0.742 265 E HN 0.588 nan 8.360 nan 0.000 0.466 266 M N 0.777 120.256 119.600 -0.202 0.000 2.175 266 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 266 M C 2.280 178.368 176.300 -0.353 0.000 1.063 266 M CA 1.274 56.441 55.300 -0.222 0.000 1.119 266 M CB -0.064 32.424 32.600 -0.186 0.000 1.377 266 M HN 0.019 nan 8.290 nan 0.000 0.415 267 I N -0.284 119.995 120.570 -0.484 0.000 2.208 267 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 267 I C 2.251 178.074 176.117 -0.489 0.000 1.097 267 I CA 1.098 61.913 61.300 -0.809 0.000 1.363 267 I CB -0.523 36.999 38.000 -0.798 0.000 1.051 267 I HN 0.169 nan 8.210 nan 0.000 0.413 268 V N 1.165 120.936 119.914 -0.238 0.000 2.255 268 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 268 V C 2.771 178.820 176.094 -0.075 0.000 1.051 268 V CA 2.195 64.452 62.300 -0.071 0.000 1.018 268 V CB -1.107 30.715 31.823 -0.001 0.000 0.641 268 V HN 0.521 nan 8.190 nan 0.000 0.445 269 A N -0.206 122.543 122.820 -0.118 0.000 1.892 269 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 269 A C 2.343 179.893 177.584 -0.057 0.000 1.188 269 A CA 1.847 53.831 52.037 -0.089 0.000 0.631 269 A CB -0.529 18.408 19.000 -0.105 0.000 0.822 269 A HN 0.422 nan 8.150 nan 0.000 0.447 270 R N -0.447 119.964 120.500 -0.149 0.000 2.083 270 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 270 R C 2.119 178.485 176.300 0.110 0.000 1.137 270 R CA 1.451 57.505 56.100 -0.076 0.000 0.951 270 R CB -1.076 28.954 30.300 -0.451 0.000 0.851 270 R HN 0.616 nan 8.270 nan 0.000 0.434 271 L N 0.252 121.486 121.223 0.019 0.000 2.141 271 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 271 L C 2.443 179.464 176.870 0.252 0.000 1.094 271 L CA 0.916 55.882 54.840 0.210 0.000 0.763 271 L CB -0.361 41.804 42.059 0.177 0.000 0.908 271 L HN 0.116 nan 8.230 nan 0.000 0.437 272 I N -0.396 120.278 120.570 0.172 0.000 2.202 272 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 272 I C 2.704 178.889 176.117 0.114 0.000 1.091 272 I CA 1.339 62.737 61.300 0.163 0.000 1.368 272 I CB -0.327 37.708 38.000 0.058 0.000 1.058 272 I HN 0.367 nan 8.210 nan 0.000 0.410 273 Q N 0.999 120.847 119.800 0.081 0.000 2.197 273 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 273 Q C 1.290 177.165 176.000 -0.208 0.000 0.984 273 Q CA 1.911 57.674 55.803 -0.066 0.000 0.869 273 Q CB -0.032 28.669 28.738 -0.061 0.000 0.906 273 Q HN 0.506 nan 8.270 nan 0.000 0.426 274 F N -0.653 119.357 119.950 0.099 0.000 2.684 274 F HA 0.360 4.887 4.527 -0.000 0.000 0.298 274 F C 1.029 176.952 175.800 0.205 0.000 1.120 274 F CA 0.097 58.191 58.000 0.157 0.000 1.332 274 F CB 0.953 40.066 39.000 0.188 0.000 0.986 274 F HN 0.142 nan 8.300 nan 0.000 0.524 275 G N 1.423 110.387 108.800 0.273 0.000 2.366 275 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.299 275 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.299 275 G C 0.706 175.778 174.900 0.287 0.000 1.020 275 G CA 0.220 45.470 45.100 0.250 0.000 1.026 275 G HN 0.253 nan 8.290 nan 0.000 0.512 276 K N -0.922 119.673 120.400 0.325 0.000 2.644 276 K HA 0.214 4.534 4.320 -0.000 0.000 0.198 276 K C 0.296 177.055 176.600 0.266 0.000 1.113 276 K CA -0.554 55.922 56.287 0.314 0.000 1.073 276 K CB 0.676 33.418 32.500 0.404 0.000 0.811 276 K HN 0.365 nan 8.250 nan 0.000 0.508 277 L N 1.337 122.696 121.223 0.226 0.000 2.358 277 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 277 L C 1.215 178.105 176.870 0.034 0.000 1.136 277 L CA 0.164 55.093 54.840 0.149 0.000 0.970 277 L CB 0.446 42.624 42.059 0.200 0.000 1.314 277 L HN 0.262 nan 8.230 nan 0.000 0.427 278 G N 2.867 111.637 108.800 -0.049 0.000 2.440 278 G HA2 0.262 4.222 3.960 -0.000 0.000 0.218 278 G HA3 0.262 4.222 3.960 -0.000 0.000 0.218 278 G C 0.636 175.161 174.900 -0.625 0.000 1.154 278 G CA 0.730 45.622 45.100 -0.346 0.000 0.767 278 G HN 0.964 nan 8.290 nan 0.000 0.552 279 G N -2.355 106.160 108.800 -0.475 0.000 2.322 279 G HA2 0.419 4.379 3.960 -0.000 0.000 0.295 279 G HA3 0.419 4.379 3.960 -0.000 0.000 0.295 279 G C -1.998 172.851 174.900 -0.085 0.000 1.369 279 G CA -0.873 44.070 45.100 -0.262 0.000 0.821 279 G HN 0.186 nan 8.290 nan 0.000 0.536 280 F N 0.368 120.335 119.950 0.028 0.000 2.508 280 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 280 F C 0.098 175.791 175.800 -0.178 0.000 1.090 280 F CA -0.579 57.258 58.000 -0.271 0.000 0.945 280 F CB 2.097 40.692 39.000 -0.676 0.000 1.156 280 F HN 0.441 nan 8.300 nan 0.000 0.463 281 H N 5.872 124.604 119.070 -0.562 0.000 2.725 281 H HA 0.259 4.815 4.556 0.000 0.000 0.283 281 H C -0.881 174.301 175.328 -0.245 0.000 1.110 281 H CA -0.760 55.115 56.048 -0.287 0.000 1.289 281 H CB 0.752 30.330 29.762 -0.307 0.000 1.400 281 H HN 0.393 nan 8.280 nan 0.000 0.493 282 F N 3.023 123.122 119.950 0.249 0.000 2.450 282 F HA 0.089 4.616 4.527 0.000 0.000 0.339 282 F C 0.801 176.660 175.800 0.099 0.000 1.146 282 F CA 0.178 58.315 58.000 0.228 0.000 1.267 282 F CB 0.719 39.834 39.000 0.191 0.000 1.178 282 F HN 0.747 nan 8.300 nan 0.000 0.585 283 N N -1.062 117.832 118.700 0.323 0.000 3.720 283 N HA 0.219 4.959 4.740 -0.000 0.000 0.254 283 N C -2.246 173.370 175.510 0.177 0.000 1.293 283 N CA -0.963 52.194 53.050 0.178 0.000 0.746 283 N CB 0.492 39.023 38.487 0.073 0.000 1.583 283 N HN 0.380 nan 8.380 nan 0.000 0.374 284 D N -1.708 118.766 120.400 0.124 0.000 2.559 284 D HA 0.820 5.460 4.640 -0.000 0.000 0.250 284 D C -1.318 175.035 176.300 0.089 0.000 1.135 284 D CA 0.034 54.104 54.000 0.117 0.000 0.955 284 D CB 2.140 43.009 40.800 0.115 0.000 1.442 284 D HN 0.874 nan 8.370 nan 0.000 0.471 285 S N -0.304 115.444 115.700 0.080 0.000 2.611 285 S HA 0.456 4.926 4.470 -0.000 0.000 0.268 285 S C -0.073 174.539 174.600 0.020 0.000 1.156 285 S CA -0.714 57.529 58.200 0.071 0.000 0.817 285 S CB 2.530 65.781 63.200 0.084 0.000 1.122 285 S HN 0.487 nan 8.310 nan 0.000 0.466 286 K N -0.935 119.448 120.400 -0.029 0.000 2.556 286 K HA 0.328 4.648 4.320 -0.000 0.000 0.201 286 K C 0.277 176.630 176.600 -0.411 0.000 1.423 286 K CA -0.004 56.120 56.287 -0.271 0.000 1.010 286 K CB 0.156 32.375 32.500 -0.468 0.000 1.409 286 K HN 0.677 nan 8.250 nan 0.000 0.538 287 Y N -0.551 119.806 120.300 0.094 0.000 2.594 287 Y HA 0.403 4.953 4.550 -0.000 0.000 0.283 287 Y C 1.301 177.291 175.900 0.150 0.000 1.140 287 Y CA 0.280 58.446 58.100 0.110 0.000 1.261 287 Y CB 0.979 39.501 38.460 0.103 0.000 1.358 287 Y HN 0.151 nan 8.280 nan 0.000 0.513 288 G N -0.913 108.069 108.800 0.303 0.000 2.793 288 G HA2 0.135 4.095 3.960 -0.000 0.000 0.248 288 G HA3 0.135 4.095 3.960 -0.000 0.000 0.248 288 G C -1.503 173.468 174.900 0.118 0.000 1.198 288 G CA -0.501 44.746 45.100 0.244 0.000 0.865 288 G HN -0.105 nan 8.290 nan 0.000 0.534 289 D N 0.836 121.235 120.400 -0.003 0.000 2.597 289 D HA 0.201 4.841 4.640 -0.000 0.000 0.228 289 D C 0.556 176.872 176.300 0.026 0.000 1.120 289 D CA -0.172 53.824 54.000 -0.008 0.000 1.083 289 D CB -0.062 40.654 40.800 -0.139 0.000 1.116 289 D HN 0.202 nan 8.370 nan 0.000 0.487 290 D N 1.307 121.752 120.400 0.075 0.000 2.269 290 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 290 D C 0.187 176.518 176.300 0.051 0.000 0.963 290 D CA 0.367 54.422 54.000 0.091 0.000 0.864 290 D CB -0.011 40.875 40.800 0.144 0.000 0.936 290 D HN 0.468 nan 8.370 nan 0.000 0.505 291 D N 0.413 120.829 120.400 0.027 0.000 2.708 291 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 291 D C 0.127 176.422 176.300 -0.008 0.000 1.146 291 D CA 0.408 54.404 54.000 -0.006 0.000 0.662 291 D CB -1.365 39.414 40.800 -0.035 0.000 1.059 291 D HN 0.337 nan 8.370 nan 0.000 0.428 292 L N 0.170 121.416 121.223 0.039 0.000 2.456 292 L HA 0.188 4.528 4.340 -0.000 0.000 0.257 292 L C 0.961 177.876 176.870 0.076 0.000 1.162 292 L CA -0.633 54.242 54.840 0.057 0.000 0.808 292 L CB 0.417 42.525 42.059 0.083 0.000 1.136 292 L HN -0.190 nan 8.230 nan 0.000 0.466 293 D N 1.417 121.880 120.400 0.104 0.000 2.531 293 D HA 0.169 4.809 4.640 -0.000 0.000 0.239 293 D C 0.214 176.581 176.300 0.111 0.000 1.144 293 D CA 0.272 54.346 54.000 0.124 0.000 0.869 293 D CB 0.560 41.431 40.800 0.118 0.000 1.160 293 D HN 0.587 nan 8.370 nan 0.000 0.484 294 A N 2.262 125.156 122.820 0.124 0.000 2.584 294 A HA 0.411 4.731 4.320 -0.000 0.000 0.239 294 A C 1.694 179.343 177.584 0.109 0.000 1.043 294 A CA 0.475 52.597 52.037 0.142 0.000 0.756 294 A CB -0.334 18.756 19.000 0.150 0.000 0.963 294 A HN 1.041 nan 8.150 nan 0.000 0.511 295 G N 0.853 109.730 108.800 0.128 0.000 2.189 295 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.267 295 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.267 295 G C 1.125 176.082 174.900 0.094 0.000 0.975 295 G CA 1.240 46.409 45.100 0.115 0.000 0.644 295 G HN 2.057 nan 8.290 nan 0.000 0.537 296 A N -0.545 122.327 122.820 0.087 0.000 2.014 296 A HA 0.406 4.726 4.320 -0.000 0.000 0.218 296 A C 2.216 179.842 177.584 0.070 0.000 1.163 296 A CA 1.907 53.987 52.037 0.073 0.000 0.652 296 A CB -0.148 18.896 19.000 0.074 0.000 0.808 296 A HN 0.537 nan 8.150 nan 0.000 0.449 297 I N -1.542 119.073 120.570 0.075 0.000 3.136 297 I HA 0.147 4.317 4.170 -0.000 0.000 0.262 297 I C 0.317 176.474 176.117 0.067 0.000 1.132 297 I CA 0.698 62.033 61.300 0.059 0.000 1.450 297 I CB -0.893 37.134 38.000 0.045 0.000 1.315 297 I HN 0.215 nan 8.210 nan 0.000 0.460 298 E N 2.558 122.810 120.200 0.087 0.000 2.795 298 E HA 0.195 4.545 4.350 -0.000 0.000 0.226 298 E C -1.785 174.902 176.600 0.145 0.000 1.088 298 E CA -1.468 54.995 56.400 0.104 0.000 0.812 298 E CB 1.795 31.545 29.700 0.084 0.000 1.328 298 E HN 0.129 nan 8.360 nan 0.000 0.410 299 P HA -0.214 nan 4.420 nan 0.000 0.218 299 P C 1.202 178.688 177.300 0.311 0.000 1.149 299 P CA 1.011 64.262 63.100 0.251 0.000 0.817 299 P CB 0.250 32.115 31.700 0.274 0.000 0.785 300 Y N 1.791 122.095 120.300 0.006 0.000 2.242 300 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 300 Y C 2.908 178.785 175.900 -0.039 0.000 1.137 300 Y CA 1.187 59.102 58.100 -0.310 0.000 1.181 300 Y CB -0.844 37.338 38.460 -0.463 0.000 0.989 300 Y HN -0.216 nan 8.280 nan 0.000 0.527 301 R N -0.305 120.205 120.500 0.016 0.000 2.081 301 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 301 R C 2.177 178.471 176.300 -0.010 0.000 1.131 301 R CA 1.679 57.751 56.100 -0.047 0.000 0.960 301 R CB -0.663 29.651 30.300 0.024 0.000 0.856 301 R HN 0.411 nan 8.270 nan 0.000 0.436 302 L N 0.561 121.847 121.223 0.105 0.000 2.046 302 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 302 L C 1.994 178.992 176.870 0.214 0.000 1.077 302 L CA 1.701 56.648 54.840 0.179 0.000 0.747 302 L CB -0.793 41.406 42.059 0.233 0.000 0.896 302 L HN 0.266 nan 8.230 nan 0.000 0.432 303 F N -0.195 119.779 119.950 0.040 0.000 2.075 303 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 303 F C 2.068 177.820 175.800 -0.079 0.000 1.113 303 F CA 1.962 59.979 58.000 0.028 0.000 1.218 303 F CB -0.522 38.481 39.000 0.004 0.000 0.984 303 F HN 0.045 nan 8.300 nan 0.000 0.472 304 L N -0.312 120.674 121.223 -0.395 0.000 2.079 304 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 304 L C 2.385 179.042 176.870 -0.356 0.000 1.081 304 L CA 1.010 55.553 54.840 -0.495 0.000 0.752 304 L CB -0.951 40.855 42.059 -0.422 0.000 0.896 304 L HN 0.102 nan 8.230 nan 0.000 0.433 305 V N -0.848 118.909 119.914 -0.262 0.000 2.358 305 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 305 V C 2.193 178.069 176.094 -0.363 0.000 1.047 305 V CA 1.774 63.887 62.300 -0.311 0.000 1.035 305 V CB -0.515 31.058 31.823 -0.416 0.000 0.658 305 V HN 0.233 nan 8.190 nan 0.000 0.452 306 F N 0.781 120.555 119.950 -0.294 0.000 2.325 306 F HA -0.084 4.443 4.527 0.000 0.000 0.299 306 F C 2.258 177.888 175.800 -0.283 0.000 1.090 306 F CA 1.550 59.414 58.000 -0.227 0.000 1.392 306 F CB -0.532 38.344 39.000 -0.206 0.000 1.053 306 F HN 0.239 nan 8.300 nan 0.000 0.521 307 N N 0.375 118.876 118.700 -0.331 0.000 2.149 307 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 307 N C 1.722 177.115 175.510 -0.195 0.000 1.019 307 N CA 1.562 54.393 53.050 -0.365 0.000 0.857 307 N CB -0.092 38.079 38.487 -0.526 0.000 0.997 307 N HN 0.092 nan 8.380 nan 0.000 0.426 308 E N 0.243 120.333 120.200 -0.184 0.000 2.072 308 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 308 E C 2.149 178.697 176.600 -0.086 0.000 0.982 308 E CA 0.548 56.867 56.400 -0.136 0.000 0.803 308 E CB -0.325 29.295 29.700 -0.134 0.000 0.755 308 E HN 0.477 nan 8.360 nan 0.000 0.453 309 L N 0.335 121.544 121.223 -0.023 0.000 2.017 309 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 309 L C 2.542 179.512 176.870 0.168 0.000 1.073 309 L CA 0.860 55.798 54.840 0.163 0.000 0.745 309 L CB -0.590 41.585 42.059 0.193 0.000 0.894 309 L HN -0.025 nan 8.230 nan 0.000 0.432 310 V N -0.058 119.938 119.914 0.138 0.000 2.453 310 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 310 V C 2.132 178.219 176.094 -0.012 0.000 1.048 310 V CA 2.047 64.409 62.300 0.104 0.000 1.049 310 V CB -0.442 31.404 31.823 0.037 0.000 0.672 310 V HN 0.488 nan 8.190 nan 0.000 0.457 311 D N 0.362 120.721 120.400 -0.069 0.000 2.097 311 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 311 D C 2.128 178.338 176.300 -0.150 0.000 0.989 311 D CA 1.528 55.468 54.000 -0.099 0.000 0.827 311 D CB -0.124 40.611 40.800 -0.108 0.000 0.966 311 D HN 0.371 nan 8.370 nan 0.000 0.456 312 A N 0.296 122.968 122.820 -0.246 0.000 1.902 312 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 312 A C 2.154 179.492 177.584 -0.411 0.000 1.181 312 A CA 1.804 53.579 52.037 -0.436 0.000 0.623 312 A CB -0.814 17.690 19.000 -0.827 0.000 0.818 312 A HN 0.458 nan 8.150 nan 0.000 0.443 313 E N -0.016 120.020 120.200 -0.273 0.000 2.051 313 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 313 E C 2.158 178.737 176.600 -0.036 0.000 0.991 313 E CA 1.082 57.449 56.400 -0.056 0.000 0.799 313 E CB -0.311 29.480 29.700 0.152 0.000 0.748 313 E HN 0.497 nan 8.360 nan 0.000 0.449 314 A N 1.578 124.375 122.820 -0.039 0.000 1.892 314 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 314 A C 1.603 179.161 177.584 -0.044 0.000 1.188 314 A CA 1.275 53.293 52.037 -0.031 0.000 0.631 314 A CB -0.485 18.492 19.000 -0.039 0.000 0.822 314 A HN 0.175 nan 8.150 nan 0.000 0.447 315 R N -1.328 119.127 120.500 -0.076 0.000 2.668 315 R HA 0.374 4.714 4.340 -0.000 0.000 0.268 315 R C 0.847 177.108 176.300 -0.064 0.000 1.232 315 R CA -0.011 56.047 56.100 -0.072 0.000 1.166 315 R CB -0.176 30.068 30.300 -0.093 0.000 1.179 315 R HN 0.323 nan 8.270 nan 0.000 0.606 316 G N 0.812 109.580 108.800 -0.052 0.000 2.369 316 G HA2 0.129 4.089 3.960 -0.000 0.000 0.287 316 G HA3 0.129 4.089 3.960 -0.000 0.000 0.287 316 G C 0.353 175.230 174.900 -0.038 0.000 1.009 316 G CA -0.335 44.745 45.100 -0.033 0.000 1.393 316 G HN 0.392 nan 8.290 nan 0.000 0.432 317 V N 2.498 122.399 119.914 -0.021 0.000 2.356 317 V HA 0.119 4.239 4.120 -0.000 0.000 0.244 317 V C 1.594 177.717 176.094 0.048 0.000 1.120 317 V CA -0.357 61.946 62.300 0.005 0.000 1.181 317 V CB -0.317 31.528 31.823 0.037 0.000 1.244 317 V HN 0.802 nan 8.190 nan 0.000 0.487 318 K N 4.350 124.778 120.400 0.047 0.000 1.974 318 K HA -0.183 4.137 4.320 -0.000 0.000 0.232 318 K C 1.542 178.205 176.600 0.104 0.000 1.027 318 K CA 2.637 58.966 56.287 0.070 0.000 1.049 318 K CB -0.515 32.032 32.500 0.078 0.000 0.732 318 K HN 0.819 nan 8.250 nan 0.000 0.452 319 G N -0.858 108.031 108.800 0.148 0.000 3.443 319 G HA2 0.077 4.037 3.960 -0.000 0.000 0.252 319 G HA3 0.077 4.037 3.960 -0.000 0.000 0.252 319 G C -0.250 174.755 174.900 0.175 0.000 1.015 319 G CA -0.563 44.637 45.100 0.167 0.000 0.891 319 G HN 0.379 nan 8.290 nan 0.000 0.510 320 F N 3.125 123.057 119.950 -0.031 0.000 2.190 320 F HA -0.080 4.447 4.527 -0.000 0.000 0.405 320 F C 0.258 175.892 175.800 -0.276 0.000 0.957 320 F CA 0.873 58.819 58.000 -0.091 0.000 0.958 320 F CB 0.181 39.125 39.000 -0.093 0.000 0.790 320 F HN 0.167 nan 8.300 nan 0.000 0.499 321 H N 5.081 123.921 119.070 -0.383 0.000 2.696 321 H HA 0.209 4.765 4.556 -0.000 0.000 0.221 321 H C -2.252 172.811 175.328 -0.442 0.000 1.399 321 H CA -1.370 54.466 56.048 -0.355 0.000 1.408 321 H CB 0.392 30.068 29.762 -0.143 0.000 1.853 321 H HN 0.383 nan 8.280 nan 0.000 0.546 322 P HA 0.097 nan 4.420 nan 0.000 0.266 322 P C -0.084 176.911 177.300 -0.508 0.000 1.195 322 P CA -0.142 62.605 63.100 -0.589 0.000 0.768 322 P CB 0.871 32.113 31.700 -0.763 0.000 0.838 323 A N 3.139 125.778 122.820 -0.302 0.000 2.923 323 A HA 0.167 4.487 4.320 -0.000 0.000 0.306 323 A C -0.173 177.403 177.584 -0.014 0.000 1.542 323 A CA -0.321 51.638 52.037 -0.130 0.000 1.225 323 A CB -1.122 17.901 19.000 0.038 0.000 1.147 323 A HN 0.632 nan 8.150 nan 0.000 0.542 324 H N 1.122 120.226 119.070 0.058 0.000 2.732 324 H HA 0.472 5.028 4.556 -0.000 0.000 0.351 324 H C 0.014 175.461 175.328 0.198 0.000 1.090 324 H CA 0.191 56.361 56.048 0.203 0.000 1.431 324 H CB 0.956 30.917 29.762 0.331 0.000 1.447 324 H HN 0.713 nan 8.280 nan 0.000 0.582 325 M N 3.148 122.974 119.600 0.376 0.000 2.465 325 M HA 0.366 4.846 4.480 -0.000 0.000 0.284 325 M C -1.739 174.624 176.300 0.105 0.000 1.212 325 M CA -0.673 54.705 55.300 0.131 0.000 0.910 325 M CB 1.996 34.533 32.600 -0.104 0.000 1.725 325 M HN 0.508 nan 8.290 nan 0.000 0.477 326 I N 2.660 123.256 120.570 0.043 0.000 2.428 326 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 326 I C -0.625 175.421 176.117 -0.119 0.000 1.019 326 I CA 0.010 61.343 61.300 0.056 0.000 1.351 326 I CB 0.998 39.026 38.000 0.045 0.000 1.412 326 I HN 0.537 nan 8.210 nan 0.000 0.513 327 D N 6.747 127.106 120.400 -0.069 0.000 2.346 327 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 327 D C -0.921 175.362 176.300 -0.029 0.000 1.276 327 D CA -0.248 53.710 54.000 -0.070 0.000 0.941 327 D CB 0.866 41.641 40.800 -0.043 0.000 1.199 327 D HN 0.504 nan 8.370 nan 0.000 0.537 328 Q N 0.280 120.033 119.800 -0.079 0.000 2.528 328 Q HA 0.615 4.955 4.340 -0.000 0.000 0.289 328 Q C -1.055 174.754 176.000 -0.318 0.000 1.091 328 Q CA -1.084 54.615 55.803 -0.173 0.000 0.797 328 Q CB 2.456 31.085 28.738 -0.181 0.000 1.466 328 Q HN 0.200 nan 8.270 nan 0.000 0.436 329 S N -0.154 115.310 115.700 -0.393 0.000 2.561 329 S HA 0.465 4.935 4.470 -0.000 0.000 0.303 329 S C -1.800 172.525 174.600 -0.458 0.000 1.110 329 S CA -0.572 57.437 58.200 -0.320 0.000 1.034 329 S CB 0.385 63.533 63.200 -0.086 0.000 1.010 329 S HN 0.589 nan 8.310 nan 0.000 0.482 330 H N 3.904 123.007 119.070 0.055 0.000 2.691 330 H HA 0.425 4.981 4.556 0.000 0.000 0.281 330 H C 0.289 175.659 175.328 0.071 0.000 1.121 330 H CA -0.789 55.290 56.048 0.052 0.000 1.254 330 H CB 0.725 30.505 29.762 0.031 0.000 1.390 330 H HN 0.487 nan 8.280 nan 0.000 0.491 331 N N 1.707 120.494 118.700 0.145 0.000 2.392 331 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 331 N C 0.816 176.425 175.510 0.165 0.000 1.066 331 N CA 0.574 53.717 53.050 0.155 0.000 0.895 331 N CB 1.019 39.594 38.487 0.146 0.000 0.988 331 N HN 0.491 nan 8.380 nan 0.000 0.457 332 V N -2.629 117.368 119.914 0.137 0.000 3.070 332 V HA 0.473 4.593 4.120 -0.000 0.000 0.355 332 V C -0.161 175.984 176.094 0.086 0.000 1.400 332 V CA -0.318 62.043 62.300 0.101 0.000 1.170 332 V CB -0.199 31.667 31.823 0.072 0.000 1.169 332 V HN 0.127 nan 8.190 nan 0.000 0.554 333 T N -3.735 110.880 114.554 0.101 0.000 2.843 333 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 333 T C -1.228 173.504 174.700 0.053 0.000 1.232 333 T CA -0.297 61.844 62.100 0.068 0.000 1.009 333 T CB 2.103 71.004 68.868 0.054 0.000 1.254 333 T HN 0.191 nan 8.240 nan 0.000 0.504 334 D N 1.632 122.048 120.400 0.026 0.000 2.363 334 D HA 0.187 4.827 4.640 -0.000 0.000 0.263 334 D C -1.433 174.804 176.300 -0.105 0.000 1.258 334 D CA -1.681 52.329 54.000 0.018 0.000 0.907 334 D CB 1.299 42.141 40.800 0.071 0.000 1.107 334 D HN 0.136 nan 8.370 nan 0.000 0.495 335 P HA -0.185 nan 4.420 nan 0.000 0.218 335 P C 1.634 178.675 177.300 -0.432 0.000 1.154 335 P CA 1.148 64.050 63.100 -0.330 0.000 0.872 335 P CB 0.216 31.867 31.700 -0.082 0.000 0.790 336 I N -0.640 119.756 120.570 -0.290 0.000 2.226 336 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 336 I C 2.244 178.071 176.117 -0.484 0.000 1.100 336 I CA 1.546 62.619 61.300 -0.377 0.000 1.374 336 I CB -0.668 37.079 38.000 -0.421 0.000 1.057 336 I HN 0.035 nan 8.210 nan 0.000 0.413 337 E N 0.310 120.207 120.200 -0.504 0.000 2.106 337 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 337 E C 2.339 178.790 176.600 -0.250 0.000 0.984 337 E CA 1.291 57.459 56.400 -0.387 0.000 0.806 337 E CB -0.080 29.470 29.700 -0.251 0.000 0.750 337 E HN 0.353 nan 8.360 nan 0.000 0.458 338 S N 1.062 116.598 115.700 -0.274 0.000 2.355 338 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 338 S C 2.034 176.525 174.600 -0.182 0.000 1.031 338 S CA 0.702 58.779 58.200 -0.205 0.000 0.993 338 S CB -0.136 62.915 63.200 -0.249 0.000 0.859 338 S HN 0.171 nan 8.310 nan 0.000 0.453 339 L N 0.919 121.963 121.223 -0.299 0.000 2.131 339 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 339 L C 2.146 178.944 176.870 -0.120 0.000 1.092 339 L CA 0.967 55.712 54.840 -0.158 0.000 0.759 339 L CB -0.484 41.464 42.059 -0.184 0.000 0.903 339 L HN 0.317 nan 8.230 nan 0.000 0.435 340 I N -0.068 120.402 120.570 -0.167 0.000 2.179 340 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 340 I C 2.076 178.143 176.117 -0.083 0.000 1.088 340 I CA 1.292 62.513 61.300 -0.132 0.000 1.357 340 I CB -0.258 37.634 38.000 -0.179 0.000 1.051 340 I HN 0.345 nan 8.210 nan 0.000 0.409 341 N N 0.119 118.771 118.700 -0.079 0.000 2.354 341 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 341 N C 1.949 177.442 175.510 -0.028 0.000 1.021 341 N CA 0.880 53.902 53.050 -0.046 0.000 0.887 341 N CB -0.106 38.359 38.487 -0.037 0.000 0.974 341 N HN 0.154 nan 8.380 nan 0.000 0.437 342 S N 0.615 116.304 115.700 -0.017 0.000 2.368 342 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 342 S C 2.039 176.627 174.600 -0.020 0.000 1.029 342 S CA 1.021 59.227 58.200 0.010 0.000 0.988 342 S CB -0.200 63.034 63.200 0.056 0.000 0.838 342 S HN 0.477 nan 8.310 nan 0.000 0.462 343 A N 2.100 124.905 122.820 -0.025 0.000 1.930 343 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 343 A C 1.845 179.401 177.584 -0.047 0.000 1.175 343 A CA 1.512 53.534 52.037 -0.025 0.000 0.627 343 A CB -0.760 18.237 19.000 -0.005 0.000 0.815 343 A HN 0.618 nan 8.150 nan 0.000 0.443 344 N N -0.863 117.808 118.700 -0.047 0.000 2.142 344 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 344 N C 1.825 177.282 175.510 -0.089 0.000 1.023 344 N CA 1.179 54.196 53.050 -0.056 0.000 0.852 344 N CB -0.137 38.325 38.487 -0.042 0.000 0.998 344 N HN 0.460 nan 8.380 nan 0.000 0.424 345 E N 1.479 121.634 120.200 -0.076 0.000 2.085 345 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 345 E C 1.748 178.251 176.600 -0.161 0.000 0.994 345 E CA 0.984 57.337 56.400 -0.079 0.000 0.801 345 E CB -0.163 29.521 29.700 -0.026 0.000 0.743 345 E HN 0.346 nan 8.360 nan 0.000 0.453 346 I N -0.075 120.366 120.570 -0.216 0.000 2.226 346 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 346 I C 2.479 178.222 176.117 -0.624 0.000 1.100 346 I CA 1.169 62.226 61.300 -0.406 0.000 1.374 346 I CB -0.245 37.504 38.000 -0.417 0.000 1.057 346 I HN 0.033 nan 8.210 nan 0.000 0.413 347 R N 0.106 120.364 120.500 -0.405 0.000 2.189 347 R HA -0.117 4.223 4.340 -0.000 0.000 0.223 347 R C 2.391 178.492 176.300 -0.331 0.000 1.092 347 R CA 0.746 56.607 56.100 -0.398 0.000 0.989 347 R CB -0.219 29.985 30.300 -0.159 0.000 0.876 347 R HN 0.341 nan 8.270 nan 0.000 0.457 348 R N 0.495 120.834 120.500 -0.268 0.000 2.062 348 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 348 R C 2.110 178.283 176.300 -0.211 0.000 1.128 348 R CA 1.433 57.419 56.100 -0.190 0.000 0.960 348 R CB -0.176 30.051 30.300 -0.123 0.000 0.855 348 R HN 0.164 nan 8.270 nan 0.000 0.432 349 A N 0.139 122.791 122.820 -0.280 0.000 1.902 349 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 349 A C 2.000 179.302 177.584 -0.470 0.000 1.181 349 A CA 1.354 53.278 52.037 -0.188 0.000 0.623 349 A CB -0.874 18.060 19.000 -0.109 0.000 0.818 349 A HN 0.618 nan 8.150 nan 0.000 0.443 350 Y N 0.762 120.319 120.300 -1.239 0.000 2.114 350 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 350 Y C 2.641 178.266 175.900 -0.457 0.000 1.143 350 Y CA 1.376 58.800 58.100 -1.126 0.000 1.135 350 Y CB -0.765 36.779 38.460 -1.525 0.000 0.980 350 Y HN 0.291 nan 8.280 nan 0.000 0.499 351 A N 0.223 122.746 122.820 -0.495 0.000 1.933 351 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 351 A C 2.099 179.538 177.584 -0.241 0.000 1.175 351 A CA 1.980 53.784 52.037 -0.389 0.000 0.628 351 A CB -0.725 18.149 19.000 -0.209 0.000 0.814 351 A HN 0.714 nan 8.150 nan 0.000 0.444 352 Q N -0.742 118.994 119.800 -0.107 0.000 2.123 352 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 352 Q C 2.342 178.473 176.000 0.219 0.000 0.966 352 Q CA 1.123 56.971 55.803 0.076 0.000 0.845 352 Q CB -0.363 28.479 28.738 0.173 0.000 0.907 352 Q HN 0.668 nan 8.270 nan 0.000 0.439 353 A N 0.880 123.763 122.820 0.105 0.000 2.019 353 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 353 A C 1.954 179.479 177.584 -0.098 0.000 1.164 353 A CA 0.950 52.960 52.037 -0.044 0.000 0.644 353 A CB -0.457 18.434 19.000 -0.182 0.000 0.805 353 A HN 0.283 nan 8.150 nan 0.000 0.449 354 L N -0.882 120.217 121.223 -0.208 0.000 2.395 354 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 354 L C 1.813 178.622 176.870 -0.102 0.000 1.130 354 L CA 0.332 55.047 54.840 -0.209 0.000 0.826 354 L CB -0.222 41.625 42.059 -0.353 0.000 0.941 354 L HN 0.347 nan 8.230 nan 0.000 0.451 355 L N -0.787 120.404 121.223 -0.055 0.000 2.558 355 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 355 L C 0.652 177.535 176.870 0.021 0.000 1.128 355 L CA -0.298 54.528 54.840 -0.023 0.000 0.868 355 L CB -0.020 42.024 42.059 -0.024 0.000 1.006 355 L HN -0.052 nan 8.230 nan 0.000 0.454 356 V N 0.926 120.871 119.914 0.052 0.000 2.585 356 V HA -0.089 4.031 4.120 -0.000 0.000 0.296 356 V C 0.481 176.598 176.094 0.038 0.000 1.035 356 V CA -0.002 62.344 62.300 0.077 0.000 1.084 356 V CB 0.870 32.747 31.823 0.089 0.000 0.953 356 V HN 0.123 nan 8.190 nan 0.000 0.483 357 D N 5.300 125.729 120.400 0.049 0.000 2.470 357 D HA 0.086 4.726 4.640 -0.000 0.000 0.226 357 D C 1.395 177.711 176.300 0.027 0.000 1.196 357 D CA -0.291 53.728 54.000 0.031 0.000 0.979 357 D CB 0.438 41.263 40.800 0.043 0.000 1.059 357 D HN 0.361 nan 8.370 nan 0.000 0.515 358 R N 2.602 123.106 120.500 0.007 0.000 2.103 358 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 358 R C 1.849 178.140 176.300 -0.016 0.000 1.142 358 R CA 1.328 57.425 56.100 -0.004 0.000 0.960 358 R CB -0.939 29.350 30.300 -0.019 0.000 0.858 358 R HN 0.466 nan 8.270 nan 0.000 0.439 359 A N 1.395 124.199 122.820 -0.026 0.000 1.865 359 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 359 A C 2.468 180.006 177.584 -0.077 0.000 1.191 359 A CA 2.118 54.126 52.037 -0.048 0.000 0.623 359 A CB -0.747 18.225 19.000 -0.047 0.000 0.826 359 A HN 0.374 nan 8.150 nan 0.000 0.444 360 A N -0.722 122.058 122.820 -0.067 0.000 1.902 360 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 360 A C 2.155 179.685 177.584 -0.089 0.000 1.181 360 A CA 1.785 53.744 52.037 -0.131 0.000 0.623 360 A CB -0.627 18.374 19.000 0.000 0.000 0.818 360 A HN 0.734 nan 8.150 nan 0.000 0.443 361 L N -0.241 121.013 121.223 0.052 0.000 2.046 361 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 361 L C 2.590 179.493 176.870 0.055 0.000 1.077 361 L CA 2.578 57.492 54.840 0.123 0.000 0.747 361 L CB -0.781 41.329 42.059 0.086 0.000 0.896 361 L HN 0.343 nan 8.230 nan 0.000 0.432 362 S N -0.607 115.087 115.700 -0.010 0.000 2.370 362 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 362 S C 2.057 176.625 174.600 -0.052 0.000 1.033 362 S CA 1.326 59.509 58.200 -0.027 0.000 1.011 362 S CB -0.921 62.255 63.200 -0.041 0.000 0.852 362 S HN 0.672 nan 8.310 nan 0.000 0.457 363 G N -0.325 108.395 108.800 -0.133 0.000 2.433 363 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 363 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 363 G C 1.157 175.966 174.900 -0.152 0.000 1.186 363 G CA 1.041 46.022 45.100 -0.199 0.000 0.779 363 G HN 0.597 nan 8.290 nan 0.000 0.543 364 Y N 1.063 121.361 120.300 -0.002 0.000 2.274 364 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 364 Y C 3.124 179.023 175.900 -0.002 0.000 1.145 364 Y CA 1.219 59.319 58.100 -0.000 0.000 1.203 364 Y CB -0.489 37.973 38.460 0.004 0.000 0.984 364 Y HN 0.299 nan 8.280 nan 0.000 0.533 365 Q N -0.177 119.703 119.800 0.132 0.000 2.046 365 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 365 Q C 1.945 177.972 176.000 0.044 0.000 0.975 365 Q CA 1.336 57.183 55.803 0.073 0.000 0.836 365 Q CB -0.116 28.647 28.738 0.042 0.000 0.896 365 Q HN 0.416 nan 8.270 nan 0.000 0.428 366 E N 0.773 120.986 120.200 0.023 0.000 2.268 366 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 366 E C 0.998 177.610 176.600 0.019 0.000 0.995 366 E CA 0.813 57.218 56.400 0.009 0.000 0.836 366 E CB 0.008 29.701 29.700 -0.011 0.000 0.763 366 E HN 0.377 nan 8.360 nan 0.000 0.491 367 D N 0.129 120.553 120.400 0.039 0.000 2.349 367 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 367 D C -0.108 176.226 176.300 0.057 0.000 1.016 367 D CA 0.017 54.047 54.000 0.050 0.000 0.870 367 D CB -0.173 40.675 40.800 0.079 0.000 0.917 367 D HN 0.147 nan 8.370 nan 0.000 0.524 368 N N 1.181 119.915 118.700 0.057 0.000 2.754 368 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 368 N C -0.681 174.859 175.510 0.050 0.000 1.093 368 N CA 0.415 53.492 53.050 0.045 0.000 0.699 368 N CB -0.667 37.837 38.487 0.028 0.000 1.016 368 N HN 0.071 nan 8.380 nan 0.000 0.552 369 D N 0.138 120.589 120.400 0.084 0.000 2.563 369 D HA 0.418 5.058 4.640 -0.000 0.000 0.222 369 D C 1.171 177.475 176.300 0.006 0.000 1.145 369 D CA 0.393 54.429 54.000 0.061 0.000 1.001 369 D CB 0.075 40.966 40.800 0.152 0.000 1.049 369 D HN 0.390 nan 8.370 nan 0.000 0.515 370 A N 3.378 126.197 122.820 -0.001 0.000 1.917 370 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 370 A C 2.030 179.585 177.584 -0.049 0.000 1.182 370 A CA 1.126 53.156 52.037 -0.013 0.000 0.633 370 A CB -0.492 18.504 19.000 -0.006 0.000 0.819 370 A HN 0.577 nan 8.150 nan 0.000 0.448 371 L N -1.224 119.955 121.223 -0.072 0.000 1.955 371 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 371 L C 2.529 179.292 176.870 -0.178 0.000 1.072 371 L CA 2.164 56.944 54.840 -0.100 0.000 0.755 371 L CB -0.317 41.687 42.059 -0.092 0.000 0.888 371 L HN 0.303 nan 8.230 nan 0.000 0.432 372 M N -0.615 118.789 119.600 -0.326 0.000 2.213 372 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 372 M C 2.364 178.322 176.300 -0.570 0.000 1.062 372 M CA 1.654 56.558 55.300 -0.661 0.000 1.105 372 M CB -1.730 30.020 32.600 -1.416 0.000 1.385 372 M HN 0.497 nan 8.290 nan 0.000 0.417 373 A N -0.849 121.803 122.820 -0.278 0.000 1.858 373 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 373 A C 2.384 179.970 177.584 0.004 0.000 1.190 373 A CA 2.396 54.422 52.037 -0.018 0.000 0.617 373 A CB -1.194 17.837 19.000 0.051 0.000 0.827 373 A HN 0.438 nan 8.150 nan 0.000 0.443 374 T N -1.276 113.270 114.554 -0.014 0.000 2.995 374 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 374 T C 1.825 176.541 174.700 0.027 0.000 1.091 374 T CA 1.629 63.750 62.100 0.036 0.000 1.128 374 T CB -0.208 68.679 68.868 0.031 0.000 0.891 374 T HN 0.556 nan 8.240 nan 0.000 0.492 375 E N 0.458 120.633 120.200 -0.043 0.000 2.158 375 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 375 E C 2.166 178.761 176.600 -0.008 0.000 0.982 375 E CA 1.330 57.701 56.400 -0.048 0.000 0.823 375 E CB -0.631 29.004 29.700 -0.108 0.000 0.766 375 E HN 0.360 nan 8.360 nan 0.000 0.468 376 T N 0.931 115.488 114.554 0.004 0.000 2.821 376 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 376 T C 1.537 176.310 174.700 0.121 0.000 1.046 376 T CA 1.084 63.232 62.100 0.081 0.000 1.139 376 T CB -0.231 68.736 68.868 0.165 0.000 0.871 376 T HN 0.069 nan 8.240 nan 0.000 0.454 377 L N 0.965 122.280 121.223 0.154 0.000 2.056 377 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 377 L C 2.317 179.336 176.870 0.249 0.000 1.078 377 L CA 1.649 56.652 54.840 0.273 0.000 0.749 377 L CB -0.457 41.785 42.059 0.305 0.000 0.901 377 L HN -0.032 nan 8.230 nan 0.000 0.433 378 K N -0.407 120.080 120.400 0.146 0.000 2.147 378 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 378 K C 2.201 178.806 176.600 0.008 0.000 1.049 378 K CA 1.024 57.345 56.287 0.056 0.000 0.936 378 K CB -0.243 32.251 32.500 -0.010 0.000 0.722 378 K HN 0.319 nan 8.250 nan 0.000 0.446 379 R N 0.137 120.648 120.500 0.019 0.000 2.120 379 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 379 R C 2.261 178.549 176.300 -0.020 0.000 1.123 379 R CA 1.341 57.436 56.100 -0.009 0.000 0.975 379 R CB -0.228 30.078 30.300 0.010 0.000 0.866 379 R HN 0.168 nan 8.270 nan 0.000 0.446 380 A N 0.017 122.854 122.820 0.030 0.000 1.855 380 A HA -0.175 4.145 4.320 -0.000 0.000 0.213 380 A C 1.932 179.465 177.584 -0.084 0.000 1.195 380 A CA 0.910 52.968 52.037 0.036 0.000 0.610 380 A CB -0.744 18.377 19.000 0.203 0.000 0.837 380 A HN 0.410 nan 8.150 nan 0.000 0.444 381 Y N 0.841 120.885 120.300 -0.426 0.000 2.165 381 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 381 Y C 2.452 178.136 175.900 -0.360 0.000 1.155 381 Y CA 2.034 59.704 58.100 -0.717 0.000 1.164 381 Y CB -0.266 37.550 38.460 -1.073 0.000 0.978 381 Y HN 0.222 nan 8.280 nan 0.000 0.513 382 R N -0.330 119.962 120.500 -0.346 0.000 2.148 382 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 382 R C 0.513 176.632 176.300 -0.302 0.000 1.103 382 R CA 1.108 56.999 56.100 -0.349 0.000 0.983 382 R CB -0.753 29.436 30.300 -0.185 0.000 0.874 382 R HN 0.199 nan 8.270 nan 0.000 0.451 383 T N 1.749 116.162 114.554 -0.234 0.000 2.908 383 T HA -0.065 4.285 4.350 -0.000 0.000 0.301 383 T C -0.080 174.493 174.700 -0.210 0.000 1.019 383 T CA 0.139 62.128 62.100 -0.184 0.000 1.152 383 T CB 0.669 69.454 68.868 -0.138 0.000 0.966 383 T HN 0.031 nan 8.240 nan 0.000 0.540 384 D N 3.170 123.465 120.400 -0.175 0.000 2.422 384 D HA 0.131 4.771 4.640 -0.000 0.000 0.227 384 D C 1.115 177.333 176.300 -0.136 0.000 1.190 384 D CA -0.744 53.159 54.000 -0.161 0.000 0.905 384 D CB 0.346 41.067 40.800 -0.132 0.000 1.034 384 D HN 0.325 nan 8.370 nan 0.000 0.507 385 V N 1.649 121.481 119.914 -0.137 0.000 3.623 385 V HA 0.099 4.219 4.120 -0.000 0.000 0.271 385 V C 1.733 177.780 176.094 -0.079 0.000 1.248 385 V CA 0.249 62.481 62.300 -0.114 0.000 1.156 385 V CB -0.068 31.684 31.823 -0.119 0.000 0.870 385 V HN 0.306 nan 8.190 nan 0.000 0.453 386 E N 2.525 122.683 120.200 -0.071 0.000 2.147 386 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 386 E C -0.126 176.473 176.600 -0.001 0.000 1.005 386 E CA 2.492 58.868 56.400 -0.040 0.000 0.810 386 E CB -1.509 28.167 29.700 -0.040 0.000 0.736 386 E HN 0.517 nan 8.360 nan 0.000 0.460 387 P HA -0.104 nan 4.420 nan 0.000 0.216 387 P C 1.319 178.734 177.300 0.192 0.000 1.153 387 P CA 1.338 64.495 63.100 0.095 0.000 0.848 387 P CB -0.047 31.684 31.700 0.052 0.000 0.787 388 I N -1.711 118.916 120.570 0.094 0.000 2.179 388 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 388 I C 1.958 178.142 176.117 0.110 0.000 1.088 388 I CA 1.265 62.655 61.300 0.150 0.000 1.357 388 I CB -0.751 37.258 38.000 0.015 0.000 1.051 388 I HN -0.100 nan 8.210 nan 0.000 0.409 389 L N 0.912 122.160 121.223 0.042 0.000 2.042 389 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 389 L C 2.705 179.597 176.870 0.036 0.000 1.076 389 L CA 2.185 57.039 54.840 0.023 0.000 0.749 389 L CB -1.224 40.828 42.059 -0.012 0.000 0.893 389 L HN 0.209 nan 8.230 nan 0.000 0.432 390 A N -0.843 122.003 122.820 0.043 0.000 1.898 390 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 390 A C 2.319 179.920 177.584 0.028 0.000 1.181 390 A CA 1.610 53.668 52.037 0.035 0.000 0.620 390 A CB -0.504 18.518 19.000 0.036 0.000 0.819 390 A HN 0.388 nan 8.150 nan 0.000 0.442 391 E N 0.399 120.626 120.200 0.045 0.000 2.204 391 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 391 E C 1.878 178.468 176.600 -0.017 0.000 0.989 391 E CA 1.366 57.741 56.400 -0.042 0.000 0.824 391 E CB -0.431 29.166 29.700 -0.172 0.000 0.756 391 E HN 0.451 nan 8.360 nan 0.000 0.477 392 A N 0.838 123.679 122.820 0.036 0.000 1.873 392 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 392 A C 2.240 179.847 177.584 0.037 0.000 1.186 392 A CA 1.558 53.620 52.037 0.043 0.000 0.616 392 A CB -0.434 18.601 19.000 0.058 0.000 0.823 392 A HN 0.209 nan 8.150 nan 0.000 0.442 393 R N -1.015 119.505 120.500 0.034 0.000 2.073 393 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 393 R C 2.567 178.882 176.300 0.025 0.000 1.134 393 R CA 1.574 57.695 56.100 0.034 0.000 0.952 393 R CB -0.359 29.958 30.300 0.028 0.000 0.850 393 R HN 0.546 nan 8.270 nan 0.000 0.433 394 R N 1.066 121.571 120.500 0.008 0.000 2.080 394 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 394 R C 2.242 178.540 176.300 -0.002 0.000 1.137 394 R CA 1.673 57.771 56.100 -0.003 0.000 0.943 394 R CB -0.084 30.200 30.300 -0.026 0.000 0.846 394 R HN 0.153 nan 8.270 nan 0.000 0.431 395 R N -0.651 119.843 120.500 -0.011 0.000 2.159 395 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 395 R C 1.663 177.975 176.300 0.020 0.000 1.131 395 R CA 1.768 57.864 56.100 -0.005 0.000 0.982 395 R CB -0.128 30.166 30.300 -0.010 0.000 0.868 395 R HN 0.412 nan 8.270 nan 0.000 0.453 396 T N -3.544 111.031 114.554 0.035 0.000 3.186 396 T HA 0.275 4.625 4.350 -0.000 0.000 0.257 396 T C 0.962 175.694 174.700 0.054 0.000 1.029 396 T CA 0.213 62.344 62.100 0.052 0.000 0.916 396 T CB 1.021 69.933 68.868 0.074 0.000 1.041 396 T HN 0.330 nan 8.240 nan 0.000 0.562 397 G N 0.043 108.872 108.800 0.049 0.000 2.182 397 G HA2 0.023 3.983 3.960 -0.000 0.000 0.248 397 G HA3 0.023 3.983 3.960 -0.000 0.000 0.248 397 G C 0.329 175.268 174.900 0.066 0.000 1.042 397 G CA -0.295 44.845 45.100 0.066 0.000 0.775 397 G HN 1.031 nan 8.290 nan 0.000 0.501 398 G N -1.072 107.756 108.800 0.047 0.000 2.753 398 G HA2 0.927 4.887 3.960 -0.000 0.000 0.285 398 G HA3 0.927 4.887 3.960 -0.000 0.000 0.285 398 G C 0.032 174.952 174.900 0.033 0.000 1.344 398 G CA 0.048 45.173 45.100 0.041 0.000 1.050 398 G HN 1.539 nan 8.290 nan 0.000 0.532 399 A N -1.084 121.753 122.820 0.028 0.000 2.324 399 A HA 0.578 4.898 4.320 -0.000 0.000 0.330 399 A C 1.109 178.704 177.584 0.018 0.000 1.165 399 A CA -0.497 51.555 52.037 0.024 0.000 0.813 399 A CB 1.640 20.658 19.000 0.030 0.000 1.197 399 A HN 0.713 nan 8.150 nan 0.000 0.484 400 V N 1.160 121.082 119.914 0.014 0.000 2.343 400 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 400 V C 0.794 176.895 176.094 0.012 0.000 1.051 400 V CA 2.326 64.632 62.300 0.010 0.000 1.036 400 V CB -0.297 31.530 31.823 0.006 0.000 0.654 400 V HN 0.875 nan 8.190 nan 0.000 0.451 401 D N -1.380 119.029 120.400 0.015 0.000 2.412 401 D HA 0.238 4.878 4.640 -0.000 0.000 0.276 401 D C -1.935 174.380 176.300 0.025 0.000 1.196 401 D CA -1.972 52.038 54.000 0.016 0.000 0.905 401 D CB 1.830 42.640 40.800 0.017 0.000 1.081 401 D HN 0.058 nan 8.370 nan 0.000 0.502 402 P HA -0.210 nan 4.420 nan 0.000 0.216 402 P C 1.660 178.988 177.300 0.047 0.000 1.167 402 P CA 0.935 64.047 63.100 0.020 0.000 0.914 402 P CB 0.451 32.145 31.700 -0.009 0.000 0.793 403 V N -0.390 119.542 119.914 0.030 0.000 2.407 403 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 403 V C 2.449 178.620 176.094 0.128 0.000 1.055 403 V CA 2.140 64.480 62.300 0.067 0.000 1.049 403 V CB -1.821 30.015 31.823 0.021 0.000 0.662 403 V HN 0.118 nan 8.190 nan 0.000 0.455 404 A N -0.093 122.773 122.820 0.077 0.000 1.883 404 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 404 A C 2.417 180.045 177.584 0.073 0.000 1.186 404 A CA 2.612 54.688 52.037 0.066 0.000 0.624 404 A CB -1.040 17.983 19.000 0.039 0.000 0.822 404 A HN 0.488 nan 8.150 nan 0.000 0.444 405 T N -1.628 112.971 114.554 0.075 0.000 2.746 405 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 405 T C 1.773 176.529 174.700 0.092 0.000 1.039 405 T CA 1.645 63.786 62.100 0.067 0.000 1.142 405 T CB -0.431 68.474 68.868 0.061 0.000 0.866 405 T HN 0.576 nan 8.240 nan 0.000 0.444 406 Y N 2.224 122.525 120.300 0.001 0.000 2.128 406 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 406 Y C 2.469 178.393 175.900 0.040 0.000 1.154 406 Y CA 1.401 59.504 58.100 0.005 0.000 1.149 406 Y CB -0.171 38.281 38.460 -0.014 0.000 0.976 406 Y HN 0.021 nan 8.280 nan 0.000 0.505 407 R N -0.175 120.364 120.500 0.064 0.000 2.075 407 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 407 R C 2.494 178.762 176.300 -0.054 0.000 1.126 407 R CA 1.048 57.132 56.100 -0.026 0.000 0.963 407 R CB -0.643 29.701 30.300 0.073 0.000 0.858 407 R HN 0.430 nan 8.270 nan 0.000 0.435 408 A N 1.093 123.905 122.820 -0.013 0.000 2.019 408 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 408 A C 2.158 179.725 177.584 -0.028 0.000 1.164 408 A CA 1.779 53.808 52.037 -0.013 0.000 0.644 408 A CB -0.393 18.610 19.000 0.005 0.000 0.805 408 A HN 0.427 nan 8.150 nan 0.000 0.449 409 S N -1.774 113.898 115.700 -0.047 0.000 2.470 409 S HA 0.312 4.782 4.470 -0.000 0.000 0.225 409 S C 1.585 176.155 174.600 -0.050 0.000 1.006 409 S CA 1.220 59.400 58.200 -0.034 0.000 0.934 409 S CB -0.476 62.716 63.200 -0.013 0.000 0.778 409 S HN 1.908 nan 8.310 nan 0.000 0.517 410 G N 0.371 109.105 108.800 -0.110 0.000 2.155 410 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.257 410 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.257 410 G C 0.324 175.154 174.900 -0.116 0.000 0.983 410 G CA 0.511 45.547 45.100 -0.107 0.000 0.676 410 G HN 0.630 nan 8.290 nan 0.000 0.528 411 Y N 1.074 121.202 120.300 -0.287 0.000 2.139 411 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 411 Y C 2.780 178.587 175.900 -0.155 0.000 1.179 411 Y CA 3.020 60.989 58.100 -0.218 0.000 1.161 411 Y CB -0.160 38.150 38.460 -0.250 0.000 0.970 411 Y HN 0.367 nan 8.280 nan 0.000 0.511 412 R N 0.799 121.214 120.500 -0.142 0.000 2.073 412 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 412 R C 2.325 178.566 176.300 -0.098 0.000 1.134 412 R CA 1.840 57.914 56.100 -0.044 0.000 0.952 412 R CB -1.283 29.056 30.300 0.066 0.000 0.850 412 R HN 0.375 nan 8.270 nan 0.000 0.433 413 A N 0.983 123.748 122.820 -0.093 0.000 1.972 413 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 413 A C 2.263 179.786 177.584 -0.103 0.000 1.169 413 A CA 1.634 53.627 52.037 -0.073 0.000 0.635 413 A CB -0.662 18.303 19.000 -0.057 0.000 0.810 413 A HN 0.459 nan 8.150 nan 0.000 0.446 414 R N 0.229 120.634 120.500 -0.158 0.000 2.088 414 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 414 R C 2.117 178.293 176.300 -0.206 0.000 1.136 414 R CA 2.674 58.664 56.100 -0.183 0.000 0.926 414 R CB -0.769 29.389 30.300 -0.238 0.000 0.837 414 R HN 0.495 nan 8.270 nan 0.000 0.429 415 V N -1.059 118.656 119.914 -0.332 0.000 2.594 415 V HA -0.051 4.069 4.120 -0.000 0.000 0.253 415 V C 2.394 178.418 176.094 -0.117 0.000 1.069 415 V CA 1.673 63.826 62.300 -0.245 0.000 1.082 415 V CB -1.213 30.420 31.823 -0.316 0.000 0.680 415 V HN 0.462 nan 8.190 nan 0.000 0.469 416 A N 0.774 123.536 122.820 -0.097 0.000 1.972 416 A HA 0.094 4.414 4.320 -0.000 0.000 0.219 416 A C 2.415 179.977 177.584 -0.036 0.000 1.169 416 A CA 2.144 54.155 52.037 -0.042 0.000 0.635 416 A CB -0.876 18.107 19.000 -0.028 0.000 0.810 416 A HN 0.970 nan 8.150 nan 0.000 0.446 417 A N -0.496 122.293 122.820 -0.052 0.000 2.067 417 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 417 A C 1.701 179.265 177.584 -0.033 0.000 1.156 417 A CA 1.177 53.192 52.037 -0.037 0.000 0.683 417 A CB -0.240 18.735 19.000 -0.041 0.000 0.808 417 A HN 0.623 nan 8.150 nan 0.000 0.455 418 E N -0.616 119.558 120.200 -0.044 0.000 2.472 418 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 418 E C -0.047 176.545 176.600 -0.013 0.000 1.033 418 E CA -0.032 56.350 56.400 -0.030 0.000 0.886 418 E CB 0.339 30.014 29.700 -0.041 0.000 0.944 418 E HN 0.452 nan 8.360 nan 0.000 0.492 419 R N 1.978 122.471 120.500 -0.011 0.000 2.670 419 R HA 0.321 4.661 4.340 -0.000 0.000 0.289 419 R C -2.504 173.802 176.300 0.010 0.000 0.965 419 R CA -2.118 53.986 56.100 0.006 0.000 0.899 419 R CB 1.063 31.370 30.300 0.011 0.000 1.173 419 R HN -0.066 nan 8.270 nan 0.000 0.456 420 P HA -0.013 nan 4.420 nan 0.000 0.267 420 P C -0.560 176.751 177.300 0.019 0.000 1.200 420 P CA -0.105 63.005 63.100 0.017 0.000 0.772 420 P CB 0.618 32.330 31.700 0.020 0.000 0.855 421 A N 2.810 125.641 122.820 0.018 0.000 2.425 421 A HA 0.375 4.694 4.320 -0.000 0.000 0.242 421 A C 0.414 178.012 177.584 0.024 0.000 1.077 421 A CA 0.120 52.170 52.037 0.022 0.000 0.781 421 A CB -0.225 18.787 19.000 0.021 0.000 1.020 421 A HN 0.547 nan 8.150 nan 0.000 0.494 422 S N -0.785 114.932 115.700 0.028 0.000 2.536 422 S HA 0.614 5.084 4.470 -0.000 0.000 0.298 422 S C -0.238 174.380 174.600 0.031 0.000 1.083 422 S CA -0.397 57.819 58.200 0.027 0.000 0.995 422 S CB 1.625 64.843 63.200 0.030 0.000 1.058 422 S HN 1.284 nan 8.310 nan 0.000 0.488 423 V N 0.103 120.031 119.914 0.023 0.000 2.630 423 V HA 0.942 5.062 4.120 -0.000 0.000 0.305 423 V C 0.261 176.365 176.094 0.017 0.000 1.046 423 V CA -1.270 61.045 62.300 0.026 0.000 0.934 423 V CB 0.876 32.710 31.823 0.019 0.000 1.003 423 V HN 0.980 nan 8.190 nan 0.000 0.451 424 A N 2.729 125.566 122.820 0.028 0.000 2.440 424 A HA 0.615 4.935 4.320 -0.000 0.000 0.251 424 A C 0.840 178.380 177.584 -0.073 0.000 1.089 424 A CA 0.314 52.343 52.037 -0.013 0.000 0.779 424 A CB -0.098 18.943 19.000 0.068 0.000 1.022 424 A HN 1.865 nan 8.150 nan 0.000 0.492 425 G N 1.971 110.681 108.800 -0.150 0.000 2.372 425 G HA2 0.474 4.434 3.960 -0.000 0.000 0.286 425 G HA3 0.474 4.434 3.960 -0.000 0.000 0.286 425 G C 0.541 175.352 174.900 -0.148 0.000 1.153 425 G CA 0.304 45.327 45.100 -0.128 0.000 0.985 425 G HN 1.099 nan 8.290 nan 0.000 0.429 426 G N 0.000 108.758 108.800 -0.069 0.000 5.446 426 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 426 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 426 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 426 G HN 0.000 nan 8.290 nan 0.000 0.925