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 1gcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELITILEKTV SPDRLELEAA QKFLERAAVE NLPTFLVELS RVLANPGNSQ DATA SEQUENCE VARVAAGLQI KNSLTSKDPD IKAQYQQRWL AIDANARREV KNYVLQTLGT DATA SEQUENCE ETYRPSSASQ CVAGIACAEI PVSQWPELIP QLVANVTNPN STEHXKESTL DATA SEQUENCE EAIGYICQDI DPEQLQDKSN EILTAIIQGX RKEEPSNNVK LAATNALLNS DATA SEQUENCE LEFTKANFDK ESERHFIXQV VCEATQCPDT RVRVAALQNL VKIXSLYYQY DATA SEQUENCE XETYXGPALF AITIEAXKSD IDEVALQGIE FWSNVCDEEX DLAIEASEAA DATA SEQUENCE EQGRPPEHTS KFYAKGALQY LVPILTQTLT KQDENDDDDD WNPCKAAGVC DATA SEQUENCE LXLLSTCCED DIVPHVLPFI KEHIKNPDWR YRDAAVXAFG SILEGPEPNQ DATA SEQUENCE LKPLVIQAXP TLIELXKDPS VVVRDTTAWT VGRICELLPE AAINDVYLVP DATA SEQUENCE NSSXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXPD DATA SEQUENCE YASG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.528 176.600 -0.119 0.000 1.382 2 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 2 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 3 L N 1.866 123.071 121.223 -0.030 0.000 1.990 3 L HA -0.156 4.160 4.340 -0.040 0.000 0.213 3 L C 2.373 179.272 176.870 0.047 0.000 1.072 3 L CA 1.892 56.795 54.840 0.105 0.000 0.755 3 L CB -0.284 41.853 42.059 0.130 0.000 0.889 3 L HN 0.319 nan 8.230 nan 0.000 0.432 4 I N -0.832 119.732 120.570 -0.009 0.000 2.361 4 I HA -0.283 3.863 4.170 -0.040 0.000 0.251 4 I C 2.290 178.396 176.117 -0.019 0.000 1.133 4 I CA 1.475 62.769 61.300 -0.010 0.000 1.413 4 I CB -0.473 37.517 38.000 -0.017 0.000 1.073 4 I HN 0.320 nan 8.210 nan 0.000 0.424 5 T N 0.968 115.495 114.554 -0.046 0.000 2.812 5 T HA -0.022 4.304 4.350 -0.040 0.000 0.264 5 T C 1.929 176.603 174.700 -0.043 0.000 1.042 5 T CA 1.158 63.226 62.100 -0.053 0.000 1.140 5 T CB -0.112 68.706 68.868 -0.084 0.000 0.870 5 T HN 0.248 nan 8.240 nan 0.000 0.445 6 I N 0.682 121.224 120.570 -0.046 0.000 2.286 6 I HA -0.057 4.089 4.170 -0.040 0.000 0.245 6 I C 2.211 178.358 176.117 0.050 0.000 1.104 6 I CA 0.929 62.224 61.300 -0.009 0.000 1.397 6 I CB -0.349 37.645 38.000 -0.010 0.000 1.072 6 I HN 0.172 nan 8.210 nan 0.000 0.417 7 L N 0.491 121.751 121.223 0.063 0.000 2.127 7 L HA -0.229 4.087 4.340 -0.040 0.000 0.211 7 L C 2.216 179.099 176.870 0.020 0.000 1.089 7 L CA 1.502 56.373 54.840 0.053 0.000 0.757 7 L CB -0.455 41.625 42.059 0.035 0.000 0.899 7 L HN 0.307 nan 8.230 nan 0.000 0.434 8 E N -0.491 119.713 120.200 0.006 0.000 2.435 8 E HA -0.121 4.205 4.350 -0.040 0.000 0.195 8 E C 1.752 178.350 176.600 -0.003 0.000 1.029 8 E CA 0.329 56.726 56.400 -0.005 0.000 0.865 8 E CB 0.217 29.911 29.700 -0.010 0.000 0.833 8 E HN 0.444 nan 8.360 nan 0.000 0.510 9 K N 0.228 120.630 120.400 0.003 0.000 2.361 9 K HA -0.014 4.281 4.320 -0.040 0.000 0.196 9 K C 1.976 178.584 176.600 0.012 0.000 1.039 9 K CA 1.015 57.304 56.287 0.003 0.000 1.001 9 K CB 0.242 32.742 32.500 -0.001 0.000 0.795 9 K HN 0.091 nan 8.250 nan 0.000 0.495 10 T N -1.777 112.790 114.554 0.021 0.000 3.155 10 T HA -0.016 4.309 4.350 -0.040 0.000 0.264 10 T C 1.259 175.965 174.700 0.010 0.000 1.160 10 T CA 0.524 62.639 62.100 0.024 0.000 1.075 10 T CB -0.034 68.854 68.868 0.033 0.000 0.921 10 T HN -0.116 nan 8.240 nan 0.000 0.533 11 V N 0.459 120.374 119.914 0.003 0.000 3.253 11 V HA 0.320 4.416 4.120 -0.040 0.000 0.320 11 V C 0.883 176.975 176.094 -0.003 0.000 1.442 11 V CA -0.409 61.889 62.300 -0.004 0.000 1.097 11 V CB 0.224 32.039 31.823 -0.013 0.000 1.008 11 V HN 0.506 nan 8.190 nan 0.000 0.463 12 S N 2.894 118.593 115.700 -0.001 0.000 2.549 12 S HA 0.201 4.647 4.470 -0.040 0.000 0.279 12 S C -0.524 174.076 174.600 -0.001 0.000 1.321 12 S CA -0.763 57.436 58.200 -0.002 0.000 1.054 12 S CB 1.121 64.320 63.200 -0.002 0.000 0.899 12 S HN 0.340 nan 8.310 nan 0.000 0.497 13 P HA -0.007 nan 4.420 nan 0.000 0.234 13 P C -0.004 177.296 177.300 -0.000 0.000 1.167 13 P CA 0.441 63.541 63.100 -0.001 0.000 0.763 13 P CB -0.189 31.510 31.700 -0.001 0.000 0.835 14 D N -0.629 119.771 120.400 -0.000 0.000 2.264 14 D HA 0.126 4.741 4.640 -0.040 0.000 0.249 14 D C 1.386 177.687 176.300 0.002 0.000 1.070 14 D CA -0.561 53.439 54.000 -0.000 0.000 0.912 14 D CB 1.201 42.000 40.800 -0.002 0.000 1.193 14 D HN -0.363 nan 8.370 nan 0.000 0.427 15 R N 2.353 122.855 120.500 0.003 0.000 2.062 15 R HA 0.143 4.459 4.340 -0.040 0.000 0.226 15 R C 1.788 178.091 176.300 0.006 0.000 1.125 15 R CA 1.255 57.358 56.100 0.005 0.000 0.966 15 R CB -0.706 29.597 30.300 0.004 0.000 0.861 15 R HN 0.642 nan 8.270 nan 0.000 0.433 16 L N 0.399 121.624 121.223 0.004 0.000 1.970 16 L HA -0.200 4.116 4.340 -0.040 0.000 0.212 16 L C 2.323 179.196 176.870 0.005 0.000 1.071 16 L CA 2.018 56.860 54.840 0.004 0.000 0.751 16 L CB -0.605 41.454 42.059 0.000 0.000 0.889 16 L HN 0.305 nan 8.230 nan 0.000 0.432 17 E N 0.079 120.280 120.200 0.002 0.000 2.051 17 E HA -0.258 4.068 4.350 -0.040 0.000 0.192 17 E C 2.323 178.929 176.600 0.011 0.000 0.991 17 E CA 1.129 57.530 56.400 0.001 0.000 0.799 17 E CB -0.217 29.481 29.700 -0.005 0.000 0.748 17 E HN 0.412 nan 8.360 nan 0.000 0.449 18 L N 1.077 122.307 121.223 0.012 0.000 2.042 18 L HA -0.247 4.068 4.340 -0.040 0.000 0.210 18 L C 2.580 179.465 176.870 0.026 0.000 1.076 18 L CA 1.472 56.322 54.840 0.018 0.000 0.749 18 L CB -0.101 41.966 42.059 0.013 0.000 0.893 18 L HN 0.177 nan 8.230 nan 0.000 0.432 19 E N -0.461 119.752 120.200 0.021 0.000 2.028 19 E HA -0.223 4.102 4.350 -0.040 0.000 0.190 19 E C 2.119 178.740 176.600 0.036 0.000 0.984 19 E CA 1.079 57.494 56.400 0.025 0.000 0.800 19 E CB -0.109 29.601 29.700 0.018 0.000 0.758 19 E HN 0.542 nan 8.360 nan 0.000 0.448 20 A N 1.229 124.069 122.820 0.033 0.000 1.940 20 A HA -0.146 4.150 4.320 -0.040 0.000 0.219 20 A C 2.372 180.006 177.584 0.083 0.000 1.176 20 A CA 1.844 53.909 52.037 0.045 0.000 0.631 20 A CB -0.836 18.177 19.000 0.022 0.000 0.814 20 A HN 0.433 nan 8.150 nan 0.000 0.446 21 A N -0.838 122.025 122.820 0.071 0.000 1.865 21 A HA -0.252 4.043 4.320 -0.040 0.000 0.217 21 A C 2.172 179.847 177.584 0.152 0.000 1.191 21 A CA 2.232 54.335 52.037 0.109 0.000 0.623 21 A CB -0.624 18.419 19.000 0.071 0.000 0.826 21 A HN 0.526 nan 8.150 nan 0.000 0.444 22 Q N -0.623 119.234 119.800 0.095 0.000 2.167 22 Q HA -0.131 4.184 4.340 -0.040 0.000 0.202 22 Q C 2.066 178.100 176.000 0.057 0.000 0.970 22 Q CA 1.796 57.644 55.803 0.075 0.000 0.855 22 Q CB -0.154 28.613 28.738 0.048 0.000 0.911 22 Q HN 0.431 nan 8.270 nan 0.000 0.438 23 K N -0.384 120.055 120.400 0.065 0.000 2.057 23 K HA -0.116 4.180 4.320 -0.040 0.000 0.207 23 K C 1.868 178.493 176.600 0.042 0.000 1.049 23 K CA 1.124 57.436 56.287 0.042 0.000 0.931 23 K CB -0.649 31.881 32.500 0.050 0.000 0.714 23 K HN 0.333 nan 8.250 nan 0.000 0.440 24 F N 1.567 121.499 119.950 -0.030 0.000 2.084 24 F HA -0.137 4.368 4.527 -0.038 0.000 0.296 24 F C 1.948 177.698 175.800 -0.082 0.000 1.111 24 F CA 1.247 59.221 58.000 -0.044 0.000 1.224 24 F CB -0.458 38.532 39.000 -0.017 0.000 0.991 24 F HN -0.087 nan 8.300 nan 0.000 0.471 25 L N 0.349 121.486 121.223 -0.144 0.000 1.990 25 L HA -0.270 4.046 4.340 -0.040 0.000 0.213 25 L C 2.602 179.208 176.870 -0.440 0.000 1.072 25 L CA 2.204 56.920 54.840 -0.206 0.000 0.755 25 L CB -1.066 41.083 42.059 0.150 0.000 0.889 25 L HN 0.286 nan 8.230 nan 0.000 0.432 26 E N 0.403 120.461 120.200 -0.237 0.000 2.077 26 E HA -0.287 4.039 4.350 -0.040 0.000 0.193 26 E C 2.371 178.771 176.600 -0.333 0.000 0.989 26 E CA 1.287 57.553 56.400 -0.224 0.000 0.800 26 E CB 0.007 29.646 29.700 -0.101 0.000 0.746 26 E HN 0.285 nan 8.360 nan 0.000 0.452 27 R N 0.049 120.343 120.500 -0.343 0.000 2.081 27 R HA -0.132 4.183 4.340 -0.040 0.000 0.235 27 R C 2.241 178.250 176.300 -0.484 0.000 1.131 27 R CA 1.382 57.286 56.100 -0.328 0.000 0.960 27 R CB -0.331 29.827 30.300 -0.236 0.000 0.856 27 R HN 0.214 nan 8.270 nan 0.000 0.436 28 A N 0.661 122.991 122.820 -0.817 0.000 1.933 28 A HA -0.093 4.203 4.320 -0.040 0.000 0.218 28 A C 2.330 179.347 177.584 -0.946 0.000 1.175 28 A CA 1.603 53.074 52.037 -0.943 0.000 0.628 28 A CB -0.712 17.488 19.000 -1.334 0.000 0.814 28 A HN 0.561 nan 8.150 nan 0.000 0.444 29 A N -0.354 121.813 122.820 -1.089 0.000 1.858 29 A HA -0.029 4.266 4.320 -0.040 0.000 0.216 29 A C 2.242 179.648 177.584 -0.297 0.000 1.190 29 A CA 1.936 53.602 52.037 -0.619 0.000 0.617 29 A CB -1.101 17.679 19.000 -0.368 0.000 0.827 29 A HN 0.429 nan 8.150 nan 0.000 0.443 30 V N -0.013 119.741 119.914 -0.267 0.000 2.255 30 V HA -0.291 3.804 4.120 -0.040 0.000 0.247 30 V C 2.528 178.536 176.094 -0.144 0.000 1.051 30 V CA 2.536 64.740 62.300 -0.159 0.000 1.018 30 V CB -0.991 30.750 31.823 -0.137 0.000 0.641 30 V HN 0.700 nan 8.190 nan 0.000 0.445 31 E N 1.186 121.274 120.200 -0.185 0.000 2.055 31 E HA -0.248 4.077 4.350 -0.040 0.000 0.209 31 E C 1.134 177.676 176.600 -0.097 0.000 1.036 31 E CA 2.116 58.434 56.400 -0.137 0.000 0.849 31 E CB -0.083 29.516 29.700 -0.167 0.000 0.767 31 E HN 0.745 nan 8.360 nan 0.000 0.461 32 N N -1.155 117.482 118.700 -0.104 0.000 2.827 32 N HA 0.015 4.731 4.740 -0.040 0.000 0.240 32 N C -0.106 175.408 175.510 0.006 0.000 1.352 32 N CA -0.253 52.773 53.050 -0.039 0.000 0.760 32 N CB 0.135 38.615 38.487 -0.012 0.000 1.426 32 N HN 0.067 nan 8.380 nan 0.000 0.561 33 L N 5.298 126.529 121.223 0.013 0.000 1.989 33 L HA 0.103 4.419 4.340 -0.040 0.000 0.211 33 L C -0.982 175.976 176.870 0.147 0.000 1.071 33 L CA 2.119 57.023 54.840 0.105 0.000 0.749 33 L CB -0.798 41.302 42.059 0.068 0.000 0.890 33 L HN 0.483 nan 8.230 nan 0.000 0.431 34 P HA -0.170 nan 4.420 nan 0.000 0.216 34 P C 1.528 178.870 177.300 0.070 0.000 1.154 34 P CA 2.184 65.306 63.100 0.037 0.000 0.865 34 P CB -0.164 31.521 31.700 -0.024 0.000 0.789 35 T N -1.696 112.909 114.554 0.086 0.000 2.942 35 T HA -0.079 4.247 4.350 -0.040 0.000 0.265 35 T C 1.383 176.182 174.700 0.164 0.000 1.062 35 T CA 0.590 62.752 62.100 0.102 0.000 1.139 35 T CB -0.822 68.098 68.868 0.087 0.000 0.883 35 T HN -0.004 nan 8.240 nan 0.000 0.468 36 F N 2.139 122.093 119.950 0.007 0.000 2.075 36 F HA 0.021 4.521 4.527 -0.045 0.000 0.297 36 F C 1.844 177.664 175.800 0.033 0.000 1.113 36 F CA 1.019 59.019 58.000 -0.000 0.000 1.218 36 F CB -0.636 38.339 39.000 -0.042 0.000 0.984 36 F HN 0.048 nan 8.300 nan 0.000 0.472 37 L N -0.870 120.365 121.223 0.021 0.000 2.141 37 L HA -0.181 4.135 4.340 -0.040 0.000 0.209 37 L C 2.315 179.192 176.870 0.012 0.000 1.094 37 L CA 0.730 55.539 54.840 -0.051 0.000 0.763 37 L CB -0.795 41.339 42.059 0.125 0.000 0.908 37 L HN 0.006 nan 8.230 nan 0.000 0.437 38 V N -0.565 119.391 119.914 0.070 0.000 2.427 38 V HA -0.190 3.906 4.120 -0.040 0.000 0.248 38 V C 2.467 178.635 176.094 0.124 0.000 1.051 38 V CA 1.419 63.790 62.300 0.118 0.000 1.048 38 V CB -0.373 31.512 31.823 0.103 0.000 0.666 38 V HN 0.397 nan 8.190 nan 0.000 0.456 39 E N 0.015 120.251 120.200 0.059 0.000 2.152 39 E HA -0.084 4.242 4.350 -0.040 0.000 0.192 39 E C 2.161 178.741 176.600 -0.033 0.000 0.983 39 E CA 0.916 57.341 56.400 0.042 0.000 0.818 39 E CB -0.096 29.643 29.700 0.066 0.000 0.758 39 E HN 0.522 nan 8.360 nan 0.000 0.467 40 L N 0.927 122.072 121.223 -0.131 0.000 2.131 40 L HA -0.095 4.220 4.340 -0.040 0.000 0.206 40 L C 2.425 179.254 176.870 -0.068 0.000 1.087 40 L CA 1.184 55.923 54.840 -0.168 0.000 0.767 40 L CB -0.400 41.457 42.059 -0.338 0.000 0.917 40 L HN 0.073 nan 8.230 nan 0.000 0.441 41 S N -0.367 115.337 115.700 0.006 0.000 2.507 41 S HA -0.111 4.334 4.470 -0.040 0.000 0.235 41 S C 1.912 176.504 174.600 -0.015 0.000 0.988 41 S CA 0.558 58.812 58.200 0.089 0.000 0.944 41 S CB -0.284 63.060 63.200 0.239 0.000 0.762 41 S HN 0.410 nan 8.310 nan 0.000 0.526 42 R N 0.272 120.707 120.500 -0.108 0.000 2.112 42 R HA 0.215 4.530 4.340 -0.040 0.000 0.216 42 R C 1.972 178.155 176.300 -0.194 0.000 1.080 42 R CA 0.880 56.767 56.100 -0.356 0.000 0.996 42 R CB -0.355 29.821 30.300 -0.206 0.000 0.902 42 R HN 0.339 nan 8.270 nan 0.000 0.449 43 V N 1.435 121.299 119.914 -0.084 0.000 2.719 43 V HA -0.155 3.941 4.120 -0.040 0.000 0.252 43 V C 2.024 178.100 176.094 -0.031 0.000 1.065 43 V CA 1.065 63.342 62.300 -0.038 0.000 1.086 43 V CB -0.249 31.562 31.823 -0.019 0.000 0.700 43 V HN 0.184 nan 8.190 nan 0.000 0.467 44 L N 1.274 122.477 121.223 -0.034 0.000 2.023 44 L HA 0.082 4.398 4.340 -0.040 0.000 0.205 44 L C 2.359 179.234 176.870 0.008 0.000 1.073 44 L CA 2.329 57.175 54.840 0.010 0.000 0.745 44 L CB -0.868 41.206 42.059 0.025 0.000 0.900 44 L HN 0.192 nan 8.230 nan 0.000 0.435 45 A N -0.932 121.859 122.820 -0.049 0.000 2.216 45 A HA -0.144 4.152 4.320 -0.040 0.000 0.214 45 A C 1.216 178.755 177.584 -0.074 0.000 1.160 45 A CA 0.536 52.538 52.037 -0.058 0.000 0.725 45 A CB -1.182 17.746 19.000 -0.121 0.000 0.784 45 A HN 0.654 nan 8.150 nan 0.000 0.472 46 N N 0.830 119.487 118.700 -0.073 0.000 2.469 46 N HA 0.160 4.876 4.740 -0.040 0.000 0.239 46 N C -1.765 173.737 175.510 -0.014 0.000 1.053 46 N CA -1.695 51.324 53.050 -0.053 0.000 0.937 46 N CB 1.181 39.639 38.487 -0.049 0.000 1.163 46 N HN 0.069 nan 8.380 nan 0.000 0.509 47 P HA -0.063 nan 4.420 nan 0.000 0.228 47 P C 1.091 178.392 177.300 0.001 0.000 1.151 47 P CA 0.773 63.867 63.100 -0.010 0.000 0.770 47 P CB 0.217 31.900 31.700 -0.028 0.000 0.786 48 G N -0.254 108.546 108.800 -0.001 0.000 2.464 48 G HA2 -0.099 3.836 3.960 -0.040 0.000 0.217 48 G HA3 -0.099 3.836 3.960 -0.040 0.000 0.217 48 G C 0.941 175.853 174.900 0.020 0.000 1.138 48 G CA -0.023 45.081 45.100 0.005 0.000 0.793 48 G HN 0.269 nan 8.290 nan 0.000 0.539 49 N N 1.252 119.967 118.700 0.025 0.000 2.479 49 N HA 0.144 4.859 4.740 -0.040 0.000 0.257 49 N C 0.690 176.223 175.510 0.039 0.000 1.232 49 N CA 0.191 53.261 53.050 0.032 0.000 0.920 49 N CB 1.132 39.637 38.487 0.030 0.000 1.105 49 N HN 0.299 nan 8.380 nan 0.000 0.444 50 S N 0.293 116.010 115.700 0.029 0.000 2.573 50 S HA -0.057 4.389 4.470 -0.040 0.000 0.277 50 S C 1.255 175.872 174.600 0.027 0.000 1.346 50 S CA -0.433 57.783 58.200 0.027 0.000 1.034 50 S CB 1.099 64.305 63.200 0.010 0.000 0.879 50 S HN 0.686 nan 8.310 nan 0.000 0.528 51 Q N 1.118 120.939 119.800 0.035 0.000 2.077 51 Q HA -0.196 4.119 4.340 -0.040 0.000 0.206 51 Q C 1.989 177.901 176.000 -0.147 0.000 0.989 51 Q CA 2.612 58.407 55.803 -0.015 0.000 0.853 51 Q CB -0.742 28.002 28.738 0.011 0.000 0.907 51 Q HN 0.876 nan 8.270 nan 0.000 0.418 52 V N -1.020 118.839 119.914 -0.092 0.000 2.282 52 V HA -0.260 3.836 4.120 -0.040 0.000 0.249 52 V C 2.290 178.335 176.094 -0.080 0.000 1.057 52 V CA 2.109 64.353 62.300 -0.093 0.000 1.032 52 V CB -1.811 29.982 31.823 -0.050 0.000 0.645 52 V HN 0.452 nan 8.190 nan 0.000 0.447 53 A N 0.857 123.649 122.820 -0.046 0.000 1.933 53 A HA -0.137 4.159 4.320 -0.040 0.000 0.218 53 A C 2.412 179.975 177.584 -0.034 0.000 1.175 53 A CA 1.890 53.911 52.037 -0.028 0.000 0.628 53 A CB -0.524 18.471 19.000 -0.007 0.000 0.814 53 A HN 0.645 nan 8.150 nan 0.000 0.444 54 R N -0.695 119.782 120.500 -0.037 0.000 2.073 54 R HA -0.028 4.288 4.340 -0.040 0.000 0.229 54 R C 1.983 178.243 176.300 -0.066 0.000 1.120 54 R CA 1.354 57.448 56.100 -0.010 0.000 0.967 54 R CB -0.570 29.789 30.300 0.099 0.000 0.862 54 R HN 0.380 nan 8.270 nan 0.000 0.436 55 V N 1.343 121.136 119.914 -0.201 0.000 2.358 55 V HA -0.186 3.909 4.120 -0.040 0.000 0.246 55 V C 2.490 178.522 176.094 -0.104 0.000 1.047 55 V CA 1.911 64.081 62.300 -0.216 0.000 1.035 55 V CB -0.735 30.887 31.823 -0.335 0.000 0.658 55 V HN 0.378 nan 8.190 nan 0.000 0.452 56 A N 0.044 122.813 122.820 -0.085 0.000 1.972 56 A HA -0.088 4.208 4.320 -0.040 0.000 0.219 56 A C 2.383 179.945 177.584 -0.038 0.000 1.169 56 A CA 2.033 54.043 52.037 -0.045 0.000 0.635 56 A CB -0.621 18.363 19.000 -0.027 0.000 0.810 56 A HN 0.565 nan 8.150 nan 0.000 0.446 57 A N -0.529 122.264 122.820 -0.045 0.000 1.897 57 A HA 0.212 4.508 4.320 -0.040 0.000 0.215 57 A C 2.397 179.946 177.584 -0.058 0.000 1.181 57 A CA 1.700 53.700 52.037 -0.060 0.000 0.620 57 A CB -1.301 17.669 19.000 -0.049 0.000 0.821 57 A HN 0.665 nan 8.150 nan 0.000 0.443 58 G N -0.010 108.772 108.800 -0.031 0.000 2.421 58 G HA2 -0.161 3.774 3.960 -0.040 0.000 0.216 58 G HA3 -0.161 3.774 3.960 -0.040 0.000 0.216 58 G C 1.485 176.369 174.900 -0.027 0.000 1.171 58 G CA 1.215 46.307 45.100 -0.013 0.000 0.775 58 G HN 0.445 nan 8.290 nan 0.000 0.543 59 L N 0.423 121.628 121.223 -0.030 0.000 2.013 59 L HA -0.137 4.179 4.340 -0.040 0.000 0.212 59 L C 2.839 179.694 176.870 -0.024 0.000 1.073 59 L CA 2.011 56.837 54.840 -0.024 0.000 0.753 59 L CB -0.622 41.424 42.059 -0.022 0.000 0.890 59 L HN 0.169 nan 8.230 nan 0.000 0.432 60 Q N -0.397 119.384 119.800 -0.031 0.000 2.084 60 Q HA -0.165 4.150 4.340 -0.040 0.000 0.202 60 Q C 2.372 178.336 176.000 -0.061 0.000 0.978 60 Q CA 2.185 57.971 55.803 -0.028 0.000 0.844 60 Q CB -0.359 28.344 28.738 -0.058 0.000 0.898 60 Q HN 0.635 nan 8.270 nan 0.000 0.426 61 I N 0.744 121.259 120.570 -0.092 0.000 2.286 61 I HA -0.274 3.872 4.170 -0.040 0.000 0.248 61 I C 2.583 178.646 176.117 -0.091 0.000 1.115 61 I CA 1.111 62.352 61.300 -0.100 0.000 1.392 61 I CB -0.329 37.619 38.000 -0.087 0.000 1.065 61 I HN 0.190 nan 8.210 nan 0.000 0.418 62 K N 1.796 122.158 120.400 -0.062 0.000 1.985 62 K HA -0.188 4.107 4.320 -0.040 0.000 0.210 62 K C 1.559 178.141 176.600 -0.031 0.000 1.047 62 K CA 1.999 58.256 56.287 -0.051 0.000 0.932 62 K CB -0.274 32.205 32.500 -0.035 0.000 0.716 62 K HN 0.385 nan 8.250 nan 0.000 0.439 63 N N 0.253 118.946 118.700 -0.012 0.000 2.635 63 N HA -0.064 4.652 4.740 -0.040 0.000 0.191 63 N C 0.794 176.271 175.510 -0.055 0.000 1.155 63 N CA 0.342 53.408 53.050 0.027 0.000 0.927 63 N CB 0.126 38.636 38.487 0.038 0.000 0.976 63 N HN 0.154 nan 8.380 nan 0.000 0.448 64 S N 0.037 115.655 115.700 -0.136 0.000 2.503 64 S HA 0.168 4.613 4.470 -0.040 0.000 0.215 64 S C 1.299 175.721 174.600 -0.297 0.000 1.003 64 S CA 0.203 58.215 58.200 -0.314 0.000 0.910 64 S CB 0.445 63.561 63.200 -0.140 0.000 0.790 64 S HN 0.156 nan 8.310 nan 0.000 0.514 65 L N 1.217 122.389 121.223 -0.085 0.000 2.731 65 L HA 0.308 4.624 4.340 -0.040 0.000 0.240 65 L C 0.745 177.717 176.870 0.170 0.000 1.120 65 L CA 0.354 55.198 54.840 0.006 0.000 0.913 65 L CB 0.530 42.471 42.059 -0.197 0.000 1.213 65 L HN 0.253 nan 8.230 nan 0.000 0.515 66 T N -4.749 109.948 114.554 0.239 0.000 2.843 66 T HA 0.759 5.084 4.350 -0.040 0.000 0.302 66 T C -0.547 174.264 174.700 0.186 0.000 1.232 66 T CA -0.766 61.438 62.100 0.172 0.000 1.009 66 T CB 2.318 71.215 68.868 0.047 0.000 1.254 66 T HN -0.171 nan 8.240 nan 0.000 0.504 67 S N -0.844 114.877 115.700 0.036 0.000 2.547 67 S HA 0.413 4.858 4.470 -0.040 0.000 0.270 67 S C 0.143 174.720 174.600 -0.038 0.000 1.150 67 S CA -0.796 57.396 58.200 -0.013 0.000 0.850 67 S CB 1.625 64.733 63.200 -0.153 0.000 1.118 67 S HN 0.686 nan 8.310 nan 0.000 0.461 68 K N 1.139 121.521 120.400 -0.029 0.000 2.280 68 K HA 0.040 4.336 4.320 -0.040 0.000 0.202 68 K C -0.328 176.247 176.600 -0.042 0.000 1.047 68 K CA 0.850 57.118 56.287 -0.031 0.000 0.942 68 K CB -0.343 32.144 32.500 -0.022 0.000 0.739 68 K HN 0.548 nan 8.250 nan 0.000 0.457 69 D N 1.638 122.000 120.400 -0.063 0.000 2.347 69 D HA 0.107 4.722 4.640 -0.040 0.000 0.235 69 D C -1.823 174.427 176.300 -0.084 0.000 1.149 69 D CA -1.840 52.118 54.000 -0.071 0.000 0.850 69 D CB 1.532 42.283 40.800 -0.083 0.000 1.061 69 D HN -0.174 nan 8.370 nan 0.000 0.487 70 P HA -0.208 nan 4.420 nan 0.000 0.218 70 P C 1.125 178.388 177.300 -0.062 0.000 1.152 70 P CA 1.053 64.123 63.100 -0.050 0.000 0.857 70 P CB 0.501 32.181 31.700 -0.033 0.000 0.787 71 D N -0.939 119.419 120.400 -0.070 0.000 2.137 71 D HA -0.073 4.543 4.640 -0.040 0.000 0.202 71 D C 1.905 178.131 176.300 -0.123 0.000 0.970 71 D CA 0.873 54.829 54.000 -0.073 0.000 0.837 71 D CB -0.193 40.572 40.800 -0.058 0.000 0.981 71 D HN 0.102 nan 8.370 nan 0.000 0.475 72 I N 0.946 121.406 120.570 -0.184 0.000 2.226 72 I HA -0.220 3.926 4.170 -0.040 0.000 0.245 72 I C 2.674 178.488 176.117 -0.506 0.000 1.100 72 I CA 0.843 61.930 61.300 -0.356 0.000 1.374 72 I CB -0.299 37.468 38.000 -0.387 0.000 1.057 72 I HN -0.022 nan 8.210 nan 0.000 0.413 73 K N 1.616 121.826 120.400 -0.317 0.000 2.152 73 K HA -0.189 4.107 4.320 -0.040 0.000 0.206 73 K C 2.117 178.672 176.600 -0.075 0.000 1.048 73 K CA 1.450 57.624 56.287 -0.189 0.000 0.933 73 K CB -0.050 32.402 32.500 -0.080 0.000 0.721 73 K HN 0.310 nan 8.250 nan 0.000 0.447 74 A N 1.576 124.353 122.820 -0.072 0.000 1.929 74 A HA -0.199 4.097 4.320 -0.040 0.000 0.216 74 A C 2.015 179.613 177.584 0.024 0.000 1.176 74 A CA 1.434 53.465 52.037 -0.009 0.000 0.628 74 A CB -0.450 18.541 19.000 -0.016 0.000 0.816 74 A HN 0.666 nan 8.150 nan 0.000 0.444 75 Q N -1.825 117.969 119.800 -0.011 0.000 2.187 75 Q HA -0.095 4.221 4.340 -0.040 0.000 0.199 75 Q C 1.886 178.015 176.000 0.215 0.000 0.957 75 Q CA 1.206 57.047 55.803 0.063 0.000 0.857 75 Q CB -0.617 28.137 28.738 0.025 0.000 0.929 75 Q HN 0.782 nan 8.270 nan 0.000 0.453 76 Y N 1.717 122.052 120.300 0.059 0.000 2.181 76 Y HA -0.185 4.339 4.550 -0.044 0.000 0.288 76 Y C 2.474 178.452 175.900 0.129 0.000 1.146 76 Y CA 0.944 59.093 58.100 0.082 0.000 1.164 76 Y CB 0.120 38.612 38.460 0.054 0.000 0.982 76 Y HN 0.297 nan 8.280 nan 0.000 0.515 77 Q N -0.246 119.720 119.800 0.275 0.000 2.224 77 Q HA -0.189 4.127 4.340 -0.040 0.000 0.203 77 Q C 2.016 178.164 176.000 0.246 0.000 0.970 77 Q CA 0.865 56.812 55.803 0.240 0.000 0.865 77 Q CB -0.078 28.753 28.738 0.155 0.000 0.922 77 Q HN 0.477 nan 8.270 nan 0.000 0.445 78 Q N 0.369 120.280 119.800 0.184 0.000 2.163 78 Q HA -0.051 4.265 4.340 -0.040 0.000 0.198 78 Q C 1.867 177.945 176.000 0.130 0.000 0.954 78 Q CA 0.907 56.790 55.803 0.133 0.000 0.851 78 Q CB -0.182 28.612 28.738 0.092 0.000 0.928 78 Q HN 0.313 nan 8.270 nan 0.000 0.459 79 R N 0.095 120.698 120.500 0.172 0.000 2.115 79 R HA -0.123 4.193 4.340 -0.040 0.000 0.230 79 R C 1.994 178.381 176.300 0.146 0.000 1.111 79 R CA 1.093 57.279 56.100 0.143 0.000 0.976 79 R CB -0.222 30.183 30.300 0.175 0.000 0.870 79 R HN 0.413 nan 8.270 nan 0.000 0.445 80 W N 0.744 122.063 121.300 0.032 0.000 2.408 80 W HA -0.164 4.493 4.660 -0.006 0.000 0.311 80 W C 1.025 177.542 176.519 -0.003 0.000 1.190 80 W CA 0.555 57.904 57.345 0.007 0.000 1.321 80 W CB -0.224 29.246 29.460 0.016 0.000 1.143 80 W HN 0.096 nan 8.180 nan 0.000 0.501 81 L N 2.027 123.245 121.223 -0.009 0.000 2.349 81 L HA -0.142 4.174 4.340 -0.040 0.000 0.220 81 L C 2.768 179.535 176.870 -0.172 0.000 1.130 81 L CA 1.919 56.680 54.840 -0.131 0.000 0.791 81 L CB -1.580 40.503 42.059 0.041 0.000 0.918 81 L HN 0.067 nan 8.230 nan 0.000 0.444 82 A N -0.532 122.215 122.820 -0.121 0.000 1.873 82 A HA -0.026 4.270 4.320 -0.040 0.000 0.215 82 A C 1.354 178.838 177.584 -0.167 0.000 1.186 82 A CA 0.382 52.358 52.037 -0.102 0.000 0.616 82 A CB -0.554 18.421 19.000 -0.043 0.000 0.823 82 A HN 0.247 nan 8.150 nan 0.000 0.442 83 I N 2.265 122.683 120.570 -0.253 0.000 2.815 83 I HA -0.059 4.087 4.170 -0.040 0.000 0.291 83 I C 0.226 176.159 176.117 -0.308 0.000 1.209 83 I CA -0.157 60.973 61.300 -0.284 0.000 1.431 83 I CB 0.263 38.029 38.000 -0.391 0.000 1.351 83 I HN 0.509 nan 8.210 nan 0.000 0.585 84 D N 6.128 126.396 120.400 -0.219 0.000 2.424 84 D HA 0.015 4.630 4.640 -0.040 0.000 0.244 84 D C 0.992 177.155 176.300 -0.227 0.000 1.134 84 D CA 0.014 53.901 54.000 -0.188 0.000 0.881 84 D CB 1.441 42.165 40.800 -0.127 0.000 1.191 84 D HN 0.678 nan 8.370 nan 0.000 0.445 85 A N 4.367 127.066 122.820 -0.201 0.000 1.985 85 A HA -0.380 3.916 4.320 -0.040 0.000 0.223 85 A C 1.909 179.384 177.584 -0.183 0.000 1.189 85 A CA 2.376 54.295 52.037 -0.197 0.000 0.658 85 A CB -0.915 18.005 19.000 -0.134 0.000 0.820 85 A HN 0.769 nan 8.150 nan 0.000 0.464 86 N N -0.075 118.537 118.700 -0.146 0.000 2.084 86 N HA -0.025 4.691 4.740 -0.040 0.000 0.190 86 N C 1.797 177.224 175.510 -0.137 0.000 1.030 86 N CA 1.740 54.716 53.050 -0.124 0.000 0.849 86 N CB -0.445 37.987 38.487 -0.092 0.000 1.012 86 N HN 0.504 nan 8.380 nan 0.000 0.423 87 A N 0.536 123.266 122.820 -0.150 0.000 2.067 87 A HA -0.032 4.264 4.320 -0.040 0.000 0.219 87 A C 2.046 179.530 177.584 -0.166 0.000 1.158 87 A CA 0.996 52.952 52.037 -0.136 0.000 0.661 87 A CB -0.185 18.739 19.000 -0.127 0.000 0.801 87 A HN 0.206 nan 8.150 nan 0.000 0.452 88 R N -0.856 119.488 120.500 -0.259 0.000 2.080 88 R HA 0.065 4.381 4.340 -0.040 0.000 0.222 88 R C 2.276 178.480 176.300 -0.160 0.000 1.107 88 R CA 0.848 56.784 56.100 -0.273 0.000 0.980 88 R CB -0.238 29.744 30.300 -0.530 0.000 0.879 88 R HN 0.421 nan 8.270 nan 0.000 0.439 89 R N 0.691 121.075 120.500 -0.193 0.000 2.127 89 R HA -0.174 4.142 4.340 -0.040 0.000 0.238 89 R C 2.077 178.262 176.300 -0.192 0.000 1.134 89 R CA 1.455 57.440 56.100 -0.193 0.000 0.975 89 R CB -0.116 30.092 30.300 -0.153 0.000 0.865 89 R HN 0.215 nan 8.270 nan 0.000 0.447 90 E N 0.570 120.652 120.200 -0.196 0.000 2.031 90 E HA -0.142 4.184 4.350 -0.040 0.000 0.193 90 E C 1.866 178.278 176.600 -0.313 0.000 0.994 90 E CA 1.314 57.533 56.400 -0.302 0.000 0.800 90 E CB -0.012 29.556 29.700 -0.219 0.000 0.752 90 E HN 0.015 nan 8.360 nan 0.000 0.447 91 V N 1.065 120.927 119.914 -0.087 0.000 2.343 91 V HA -0.244 3.852 4.120 -0.040 0.000 0.247 91 V C 2.204 178.321 176.094 0.038 0.000 1.051 91 V CA 2.104 64.442 62.300 0.063 0.000 1.036 91 V CB -0.464 31.481 31.823 0.203 0.000 0.654 91 V HN 0.258 nan 8.190 nan 0.000 0.451 92 K N 0.024 120.385 120.400 -0.066 0.000 2.057 92 K HA -0.161 4.135 4.320 -0.040 0.000 0.207 92 K C 2.056 178.688 176.600 0.054 0.000 1.049 92 K CA 1.458 57.646 56.287 -0.166 0.000 0.931 92 K CB -0.300 31.800 32.500 -0.667 0.000 0.714 92 K HN 0.429 nan 8.250 nan 0.000 0.440 93 N N 0.405 119.091 118.700 -0.024 0.000 2.142 93 N HA -0.122 4.593 4.740 -0.040 0.000 0.186 93 N C 1.815 177.403 175.510 0.130 0.000 1.023 93 N CA 1.235 54.304 53.050 0.032 0.000 0.852 93 N CB -0.234 38.199 38.487 -0.092 0.000 0.998 93 N HN 0.332 nan 8.380 nan 0.000 0.424 94 Y N 0.841 121.181 120.300 0.066 0.000 2.181 94 Y HA -0.157 4.370 4.550 -0.038 0.000 0.288 94 Y C 2.486 178.431 175.900 0.075 0.000 1.146 94 Y CA 0.377 58.513 58.100 0.059 0.000 1.164 94 Y CB -0.018 38.468 38.460 0.043 0.000 0.982 94 Y HN -0.153 nan 8.280 nan 0.000 0.515 95 V N 0.523 120.593 119.914 0.260 0.000 2.237 95 V HA -0.343 3.753 4.120 -0.040 0.000 0.245 95 V C 2.236 178.450 176.094 0.200 0.000 1.046 95 V CA 1.699 64.123 62.300 0.205 0.000 1.007 95 V CB -0.749 31.196 31.823 0.204 0.000 0.638 95 V HN 0.415 nan 8.190 nan 0.000 0.445 96 L N -0.088 121.281 121.223 0.242 0.000 2.127 96 L HA -0.210 4.106 4.340 -0.040 0.000 0.211 96 L C 2.575 179.529 176.870 0.140 0.000 1.089 96 L CA 1.271 56.229 54.840 0.197 0.000 0.757 96 L CB -0.550 41.654 42.059 0.242 0.000 0.899 96 L HN 0.427 nan 8.230 nan 0.000 0.434 97 Q N -1.109 118.785 119.800 0.156 0.000 2.472 97 Q HA -0.041 4.275 4.340 -0.040 0.000 0.208 97 Q C 1.947 178.000 176.000 0.090 0.000 0.958 97 Q CA 0.833 56.710 55.803 0.124 0.000 0.932 97 Q CB -0.195 28.639 28.738 0.160 0.000 1.007 97 Q HN 0.419 nan 8.270 nan 0.000 0.508 98 T N 0.616 115.227 114.554 0.094 0.000 3.043 98 T HA 0.129 4.455 4.350 -0.040 0.000 0.263 98 T C 0.849 175.569 174.700 0.035 0.000 1.094 98 T CA -0.085 62.050 62.100 0.059 0.000 1.127 98 T CB 0.088 69.003 68.868 0.078 0.000 0.905 98 T HN 0.158 nan 8.240 nan 0.000 0.490 99 L N 1.928 123.180 121.223 0.048 0.000 2.597 99 L HA 0.289 4.605 4.340 -0.040 0.000 0.271 99 L C 1.595 178.474 176.870 0.015 0.000 1.157 99 L CA 0.401 55.259 54.840 0.030 0.000 0.928 99 L CB -0.191 41.887 42.059 0.033 0.000 1.216 99 L HN 0.437 nan 8.230 nan 0.000 0.481 100 G N 1.863 110.664 108.800 0.002 0.000 2.232 100 G HA2 -0.321 3.614 3.960 -0.040 0.000 0.226 100 G HA3 -0.321 3.614 3.960 -0.040 0.000 0.226 100 G C 0.819 175.688 174.900 -0.052 0.000 0.996 100 G CA 0.381 45.486 45.100 0.008 0.000 0.626 100 G HN 0.652 nan 8.290 nan 0.000 0.509 101 T N -0.772 113.739 114.554 -0.072 0.000 3.144 101 T HA 0.478 4.804 4.350 -0.040 0.000 0.249 101 T C 0.482 175.065 174.700 -0.196 0.000 1.089 101 T CA 0.811 62.850 62.100 -0.102 0.000 0.989 101 T CB 0.179 69.017 68.868 -0.050 0.000 0.992 101 T HN 0.550 nan 8.240 nan 0.000 0.540 102 E N 0.253 120.269 120.200 -0.307 0.000 2.214 102 E HA 0.423 4.748 4.350 -0.040 0.000 0.274 102 E C 0.014 176.183 176.600 -0.718 0.000 0.977 102 E CA -0.654 55.380 56.400 -0.611 0.000 0.827 102 E CB 1.786 31.021 29.700 -0.775 0.000 1.130 102 E HN 0.016 nan 8.360 nan 0.000 0.394 103 T N 0.455 114.568 114.554 -0.735 0.000 3.000 103 T HA 0.024 4.350 4.350 -0.040 0.000 0.248 103 T C -0.014 174.521 174.700 -0.275 0.000 1.034 103 T CA 0.002 61.791 62.100 -0.518 0.000 1.060 103 T CB 0.016 68.733 68.868 -0.251 0.000 0.983 103 T HN 0.437 nan 8.240 nan 0.000 0.482 104 Y N 1.413 121.693 120.300 -0.034 0.000 2.457 104 Y HA 0.508 5.033 4.550 -0.041 0.000 0.341 104 Y C 1.656 177.594 175.900 0.062 0.000 1.240 104 Y CA -1.528 56.583 58.100 0.018 0.000 1.437 104 Y CB 0.376 38.844 38.460 0.013 0.000 1.328 104 Y HN -0.220 nan 8.280 nan 0.000 0.588 105 R N 1.746 122.389 120.500 0.238 0.000 2.127 105 R HA -0.005 4.311 4.340 -0.040 0.000 0.228 105 R C -1.823 174.593 176.300 0.192 0.000 1.125 105 R CA 0.961 57.166 56.100 0.175 0.000 0.904 105 R CB -1.831 28.546 30.300 0.127 0.000 0.831 105 R HN 0.684 nan 8.270 nan 0.000 0.431 106 P HA 0.100 nan 4.420 nan 0.000 0.276 106 P C -1.282 176.194 177.300 0.295 0.000 1.253 106 P CA 0.180 63.404 63.100 0.208 0.000 0.766 106 P CB 1.582 33.376 31.700 0.155 0.000 0.845 107 S N 2.445 118.281 115.700 0.226 0.000 2.455 107 S HA 0.096 4.541 4.470 -0.040 0.000 0.278 107 S C 1.113 175.862 174.600 0.248 0.000 1.216 107 S CA -0.217 58.115 58.200 0.220 0.000 1.055 107 S CB -0.170 63.104 63.200 0.124 0.000 0.939 107 S HN 0.313 nan 8.310 nan 0.000 0.494 108 S N 4.449 120.325 115.700 0.293 0.000 2.496 108 S HA 0.074 4.520 4.470 -0.040 0.000 0.224 108 S C 2.019 176.712 174.600 0.154 0.000 0.996 108 S CA 0.525 58.838 58.200 0.188 0.000 0.927 108 S CB -0.105 63.182 63.200 0.145 0.000 0.774 108 S HN 0.854 nan 8.310 nan 0.000 0.524 109 A N 1.571 124.488 122.820 0.162 0.000 1.930 109 A HA 0.023 4.318 4.320 -0.040 0.000 0.215 109 A C 2.234 179.902 177.584 0.141 0.000 1.176 109 A CA 1.342 53.458 52.037 0.132 0.000 0.632 109 A CB -0.691 18.376 19.000 0.113 0.000 0.819 109 A HN 0.419 nan 8.150 nan 0.000 0.445 110 S N 0.264 116.062 115.700 0.164 0.000 2.370 110 S HA -0.214 4.232 4.470 -0.040 0.000 0.226 110 S C 2.066 176.866 174.600 0.333 0.000 1.033 110 S CA 1.565 59.883 58.200 0.196 0.000 1.011 110 S CB -0.359 62.932 63.200 0.151 0.000 0.852 110 S HN 0.700 nan 8.310 nan 0.000 0.457 111 Q N 0.031 120.012 119.800 0.302 0.000 2.119 111 Q HA -0.086 4.229 4.340 -0.040 0.000 0.201 111 Q C 2.446 178.489 176.000 0.072 0.000 0.972 111 Q CA 1.352 57.228 55.803 0.122 0.000 0.847 111 Q CB -0.506 28.222 28.738 -0.016 0.000 0.903 111 Q HN 0.569 nan 8.270 nan 0.000 0.433 112 C N 0.141 119.487 119.300 0.076 0.000 2.440 112 C HA -0.047 4.388 4.460 -0.040 0.000 0.278 112 C C 2.759 177.796 174.990 0.079 0.000 1.295 112 C CA 0.209 59.248 59.018 0.033 0.000 1.738 112 C CB -0.805 26.957 27.740 0.036 0.000 1.987 112 C HN 0.296 nan 8.230 nan 0.000 0.492 113 V N 1.632 121.633 119.914 0.145 0.000 2.358 113 V HA -0.193 3.902 4.120 -0.040 0.000 0.246 113 V C 2.750 178.929 176.094 0.141 0.000 1.047 113 V CA 2.228 64.640 62.300 0.188 0.000 1.035 113 V CB -1.316 30.556 31.823 0.081 0.000 0.658 113 V HN 0.582 nan 8.190 nan 0.000 0.452 114 A N 0.705 123.600 122.820 0.126 0.000 1.902 114 A HA -0.077 4.219 4.320 -0.040 0.000 0.217 114 A C 2.436 180.055 177.584 0.057 0.000 1.181 114 A CA 1.927 54.031 52.037 0.111 0.000 0.623 114 A CB -1.274 17.837 19.000 0.186 0.000 0.818 114 A HN 0.521 nan 8.150 nan 0.000 0.443 115 G N -0.047 108.759 108.800 0.010 0.000 2.440 115 G HA2 -0.187 3.749 3.960 -0.040 0.000 0.218 115 G HA3 -0.187 3.749 3.960 -0.040 0.000 0.218 115 G C 1.498 176.323 174.900 -0.125 0.000 1.154 115 G CA 1.222 46.286 45.100 -0.060 0.000 0.767 115 G HN 0.495 nan 8.290 nan 0.000 0.552 116 I N 1.034 121.528 120.570 -0.126 0.000 2.406 116 I HA 0.004 4.150 4.170 -0.040 0.000 0.249 116 I C 3.208 179.425 176.117 0.166 0.000 1.122 116 I CA 0.691 61.870 61.300 -0.200 0.000 1.431 116 I CB -0.119 37.752 38.000 -0.216 0.000 1.087 116 I HN 0.216 nan 8.210 nan 0.000 0.424 117 A N 0.176 123.163 122.820 0.279 0.000 1.902 117 A HA -0.230 4.066 4.320 -0.040 0.000 0.217 117 A C 2.417 180.087 177.584 0.144 0.000 1.181 117 A CA 1.747 53.931 52.037 0.244 0.000 0.623 117 A CB -1.247 17.789 19.000 0.061 0.000 0.818 117 A HN 0.538 nan 8.150 nan 0.000 0.443 118 C N -1.139 118.214 119.300 0.088 0.000 2.411 118 C HA 0.047 4.483 4.460 -0.040 0.000 0.279 118 C C 3.163 178.204 174.990 0.086 0.000 1.288 118 C CA 0.978 60.036 59.018 0.066 0.000 1.764 118 C CB -1.284 26.482 27.740 0.043 0.000 1.974 118 C HN 0.700 nan 8.230 nan 0.000 0.498 119 A N -0.038 122.845 122.820 0.105 0.000 1.956 119 A HA 0.009 4.304 4.320 -0.040 0.000 0.212 119 A C 2.043 179.756 177.584 0.213 0.000 1.188 119 A CA 0.658 52.791 52.037 0.160 0.000 0.675 119 A CB -0.264 18.855 19.000 0.198 0.000 0.845 119 A HN 0.638 nan 8.150 nan 0.000 0.455 120 E N -0.117 120.237 120.200 0.257 0.000 2.190 120 E HA 0.001 4.327 4.350 -0.040 0.000 0.191 120 E C 1.644 178.371 176.600 0.212 0.000 0.978 120 E CA 0.298 56.860 56.400 0.269 0.000 0.839 120 E CB -0.071 29.842 29.700 0.355 0.000 0.787 120 E HN 0.423 nan 8.360 nan 0.000 0.473 121 I N 1.509 122.194 120.570 0.192 0.000 2.226 121 I HA -0.147 3.999 4.170 -0.040 0.000 0.245 121 I C -0.617 175.548 176.117 0.080 0.000 1.100 121 I CA 1.073 62.446 61.300 0.123 0.000 1.374 121 I CB -2.064 35.978 38.000 0.069 0.000 1.057 121 I HN -0.016 nan 8.210 nan 0.000 0.413 122 P HA -0.057 nan 4.420 nan 0.000 0.228 122 P C 1.275 178.608 177.300 0.056 0.000 1.151 122 P CA 0.897 64.030 63.100 0.055 0.000 0.770 122 P CB 0.119 31.854 31.700 0.058 0.000 0.786 123 V N -2.827 117.131 119.914 0.073 0.000 3.346 123 V HA 0.132 4.228 4.120 -0.040 0.000 0.309 123 V C 0.530 176.663 176.094 0.064 0.000 1.457 123 V CA 0.036 62.373 62.300 0.062 0.000 1.069 123 V CB -0.715 31.147 31.823 0.066 0.000 0.944 123 V HN 0.014 nan 8.190 nan 0.000 0.449 124 S N 1.442 117.188 115.700 0.076 0.000 3.783 124 S HA -0.211 4.235 4.470 -0.040 0.000 0.360 124 S C 1.123 175.783 174.600 0.101 0.000 1.006 124 S CA 0.811 59.059 58.200 0.080 0.000 1.115 124 S CB -0.958 62.274 63.200 0.053 0.000 0.893 124 S HN 0.659 nan 8.310 nan 0.000 0.475 125 Q N -1.268 118.615 119.800 0.138 0.000 2.356 125 Q HA 0.141 4.457 4.340 -0.040 0.000 0.205 125 Q C 0.422 176.543 176.000 0.201 0.000 0.901 125 Q CA 0.419 56.301 55.803 0.132 0.000 0.938 125 Q CB 0.270 29.077 28.738 0.114 0.000 1.081 125 Q HN 0.812 nan 8.270 nan 0.000 0.517 126 W N 3.155 124.487 121.300 0.053 0.000 1.759 126 W HA 0.318 4.959 4.660 -0.032 0.000 0.291 126 W C -2.128 174.409 176.519 0.030 0.000 0.855 126 W CA -2.525 54.850 57.345 0.051 0.000 2.167 126 W CB 0.833 30.331 29.460 0.064 0.000 2.351 126 W HN -0.041 nan 8.180 nan 0.000 0.423 127 P HA -0.197 nan 4.420 nan 0.000 0.223 127 P C 0.812 178.180 177.300 0.114 0.000 1.144 127 P CA 1.727 64.913 63.100 0.145 0.000 0.783 127 P CB 0.224 31.989 31.700 0.109 0.000 0.771 128 E N -0.715 119.602 120.200 0.195 0.000 2.501 128 E HA 0.034 4.360 4.350 -0.040 0.000 0.201 128 E C 1.663 178.255 176.600 -0.012 0.000 1.016 128 E CA -0.254 56.216 56.400 0.116 0.000 0.920 128 E CB -0.692 29.109 29.700 0.167 0.000 1.023 128 E HN 0.150 nan 8.360 nan 0.000 0.474 129 L N 1.057 122.120 121.223 -0.266 0.000 1.988 129 L HA -0.086 4.229 4.340 -0.040 0.000 0.207 129 L C 2.105 178.761 176.870 -0.358 0.000 1.071 129 L CA 1.493 55.924 54.840 -0.681 0.000 0.744 129 L CB -0.541 40.708 42.059 -1.349 0.000 0.893 129 L HN 0.001 nan 8.230 nan 0.000 0.433 130 I N 0.342 120.761 120.570 -0.252 0.000 2.091 130 I HA -0.214 3.931 4.170 -0.040 0.000 0.239 130 I C 0.089 176.145 176.117 -0.101 0.000 1.061 130 I CA 1.871 63.077 61.300 -0.157 0.000 1.317 130 I CB -2.698 35.237 38.000 -0.108 0.000 1.031 130 I HN 0.239 nan 8.210 nan 0.000 0.401 131 P HA -0.207 nan 4.420 nan 0.000 0.216 131 P C 1.735 179.013 177.300 -0.037 0.000 1.153 131 P CA 1.503 64.581 63.100 -0.037 0.000 0.858 131 P CB -0.015 31.675 31.700 -0.016 0.000 0.789 132 Q N -0.072 119.700 119.800 -0.047 0.000 2.020 132 Q HA -0.152 4.163 4.340 -0.040 0.000 0.202 132 Q C 2.038 178.010 176.000 -0.047 0.000 0.982 132 Q CA 1.767 57.550 55.803 -0.033 0.000 0.838 132 Q CB -1.333 27.390 28.738 -0.024 0.000 0.899 132 Q HN 0.158 nan 8.270 nan 0.000 0.423 133 L N -0.673 120.498 121.223 -0.085 0.000 2.012 133 L HA -0.197 4.118 4.340 -0.040 0.000 0.210 133 L C 2.360 179.198 176.870 -0.053 0.000 1.073 133 L CA 1.186 55.977 54.840 -0.081 0.000 0.748 133 L CB -0.748 41.241 42.059 -0.118 0.000 0.891 133 L HN 0.126 nan 8.230 nan 0.000 0.431 134 V N 0.172 120.058 119.914 -0.047 0.000 2.295 134 V HA -0.308 3.788 4.120 -0.040 0.000 0.246 134 V C 2.804 178.887 176.094 -0.019 0.000 1.049 134 V CA 1.859 64.142 62.300 -0.028 0.000 1.024 134 V CB -1.006 30.804 31.823 -0.022 0.000 0.648 134 V HN 0.491 nan 8.190 nan 0.000 0.447 135 A N 0.597 123.407 122.820 -0.018 0.000 1.883 135 A HA -0.260 4.036 4.320 -0.040 0.000 0.217 135 A C 2.038 179.617 177.584 -0.009 0.000 1.186 135 A CA 2.152 54.183 52.037 -0.010 0.000 0.624 135 A CB -0.821 18.176 19.000 -0.005 0.000 0.822 135 A HN 0.581 nan 8.150 nan 0.000 0.444 136 N N -0.057 118.635 118.700 -0.012 0.000 2.258 136 N HA -0.131 4.585 4.740 -0.040 0.000 0.187 136 N C 1.519 177.021 175.510 -0.013 0.000 1.012 136 N CA 1.635 54.679 53.050 -0.010 0.000 0.870 136 N CB -0.413 38.066 38.487 -0.014 0.000 0.977 136 N HN 0.336 nan 8.380 nan 0.000 0.434 137 V N 0.259 120.163 119.914 -0.017 0.000 2.575 137 V HA -0.071 4.025 4.120 -0.040 0.000 0.242 137 V C 2.182 178.269 176.094 -0.010 0.000 1.045 137 V CA 1.826 64.115 62.300 -0.017 0.000 1.065 137 V CB -0.689 31.122 31.823 -0.021 0.000 0.717 137 V HN 0.424 nan 8.190 nan 0.000 0.467 138 T N -1.704 112.846 114.554 -0.007 0.000 3.055 138 T HA -0.080 4.245 4.350 -0.040 0.000 0.265 138 T C 0.889 175.588 174.700 -0.003 0.000 1.111 138 T CA 0.356 62.455 62.100 -0.002 0.000 1.118 138 T CB -0.741 68.127 68.868 -0.001 0.000 0.909 138 T HN 0.514 nan 8.240 nan 0.000 0.501 139 N N 2.628 121.326 118.700 -0.004 0.000 2.438 139 N HA 0.061 4.777 4.740 -0.040 0.000 0.267 139 N C -1.896 173.612 175.510 -0.003 0.000 1.222 139 N CA -1.484 51.565 53.050 -0.002 0.000 0.930 139 N CB 1.124 39.611 38.487 -0.001 0.000 1.083 139 N HN -0.022 nan 8.380 nan 0.000 0.476 140 P HA -0.116 nan 4.420 nan 0.000 0.219 140 P C -0.084 177.215 177.300 -0.002 0.000 1.146 140 P CA 1.309 64.407 63.100 -0.003 0.000 0.808 140 P CB 0.155 31.853 31.700 -0.003 0.000 0.779 141 N N -1.464 117.235 118.700 -0.001 0.000 2.398 141 N HA 0.058 4.774 4.740 -0.040 0.000 0.188 141 N C -0.076 175.436 175.510 0.002 0.000 1.122 141 N CA -0.093 52.957 53.050 0.001 0.000 0.866 141 N CB 0.008 38.496 38.487 0.002 0.000 0.970 141 N HN 0.057 nan 8.380 nan 0.000 0.462 142 S N 1.211 116.911 115.700 0.000 0.000 2.549 142 S HA 0.022 4.468 4.470 -0.040 0.000 0.286 142 S C 0.927 175.527 174.600 0.001 0.000 1.314 142 S CA -0.286 57.914 58.200 0.001 0.000 1.062 142 S CB 0.918 64.117 63.200 -0.003 0.000 0.865 142 S HN 0.302 nan 8.310 nan 0.000 0.498 143 T N 0.053 114.613 114.554 0.009 0.000 2.754 143 T HA 0.241 4.567 4.350 -0.040 0.000 0.286 143 T C 1.201 175.897 174.700 -0.007 0.000 0.997 143 T CA -0.572 61.536 62.100 0.014 0.000 0.982 143 T CB 0.565 69.460 68.868 0.046 0.000 1.027 143 T HN 0.696 nan 8.240 nan 0.000 0.529 144 E N 0.096 120.274 120.200 -0.036 0.000 2.031 144 E HA -0.185 4.141 4.350 -0.040 0.000 0.193 144 E C 0.655 177.164 176.600 -0.152 0.000 0.994 144 E CA 0.787 57.116 56.400 -0.120 0.000 0.800 144 E CB -0.161 29.419 29.700 -0.200 0.000 0.752 144 E HN 0.672 nan 8.360 nan 0.000 0.447 148 E N 2.097 122.260 120.200 -0.061 0.000 2.058 148 E HA -0.175 4.150 4.350 -0.040 0.000 0.194 148 E C 1.668 178.233 176.600 -0.060 0.000 0.997 148 E CA 2.191 58.549 56.400 -0.071 0.000 0.801 148 E CB 0.094 29.735 29.700 -0.098 0.000 0.746 148 E HN 0.310 nan 8.360 nan 0.000 0.450 149 S N -0.639 115.043 115.700 -0.030 0.000 2.402 149 S HA -0.096 4.349 4.470 -0.040 0.000 0.229 149 S C 2.087 176.652 174.600 -0.058 0.000 1.021 149 S CA 1.417 59.602 58.200 -0.026 0.000 0.974 149 S CB -0.430 62.777 63.200 0.012 0.000 0.800 149 S HN 0.175 nan 8.310 nan 0.000 0.484 150 T N 2.667 117.189 114.554 -0.053 0.000 2.777 150 T HA 0.189 4.515 4.350 -0.040 0.000 0.266 150 T C 1.660 176.302 174.700 -0.098 0.000 1.040 150 T CA 1.179 63.240 62.100 -0.065 0.000 1.141 150 T CB -0.461 68.378 68.868 -0.048 0.000 0.868 150 T HN 0.293 nan 8.240 nan 0.000 0.444 151 L N 0.683 121.847 121.223 -0.097 0.000 2.141 151 L HA -0.071 4.244 4.340 -0.040 0.000 0.209 151 L C 2.645 179.406 176.870 -0.182 0.000 1.094 151 L CA 1.280 56.054 54.840 -0.111 0.000 0.763 151 L CB -0.453 41.553 42.059 -0.087 0.000 0.908 151 L HN 0.341 nan 8.230 nan 0.000 0.437 152 E N 0.044 120.102 120.200 -0.238 0.000 2.072 152 E HA -0.206 4.120 4.350 -0.040 0.000 0.191 152 E C 2.319 178.483 176.600 -0.725 0.000 0.985 152 E CA 1.111 57.230 56.400 -0.468 0.000 0.801 152 E CB -0.178 29.287 29.700 -0.391 0.000 0.750 152 E HN 0.509 nan 8.360 nan 0.000 0.452 153 A N 1.339 123.922 122.820 -0.395 0.000 1.933 153 A HA -0.152 4.144 4.320 -0.040 0.000 0.218 153 A C 2.175 179.661 177.584 -0.162 0.000 1.175 153 A CA 0.965 52.862 52.037 -0.234 0.000 0.628 153 A CB -0.527 18.417 19.000 -0.094 0.000 0.814 153 A HN 0.132 nan 8.150 nan 0.000 0.444 154 I N -0.440 120.041 120.570 -0.149 0.000 2.315 154 I HA -0.185 3.961 4.170 -0.040 0.000 0.248 154 I C 2.675 178.763 176.117 -0.048 0.000 1.117 154 I CA 1.029 62.283 61.300 -0.077 0.000 1.404 154 I CB -0.629 37.337 38.000 -0.057 0.000 1.071 154 I HN 0.415 nan 8.210 nan 0.000 0.419 155 G N 0.226 108.949 108.800 -0.129 0.000 2.421 155 G HA2 -0.255 3.681 3.960 -0.040 0.000 0.216 155 G HA3 -0.255 3.681 3.960 -0.040 0.000 0.216 155 G C 1.580 176.508 174.900 0.047 0.000 1.171 155 G CA 0.636 45.689 45.100 -0.078 0.000 0.775 155 G HN 0.357 nan 8.290 nan 0.000 0.543 156 Y N 0.405 120.716 120.300 0.019 0.000 2.145 156 Y HA -0.089 4.437 4.550 -0.041 0.000 0.286 156 Y C 2.864 178.778 175.900 0.022 0.000 1.145 156 Y CA 0.367 58.478 58.100 0.018 0.000 1.148 156 Y CB -0.189 38.278 38.460 0.012 0.000 0.981 156 Y HN 0.106 nan 8.280 nan 0.000 0.507 157 I N -0.698 119.971 120.570 0.164 0.000 2.163 157 I HA -0.362 3.784 4.170 -0.040 0.000 0.243 157 I C 2.302 178.483 176.117 0.106 0.000 1.085 157 I CA 1.065 62.421 61.300 0.093 0.000 1.347 157 I CB -0.561 37.452 38.000 0.021 0.000 1.044 157 I HN 0.359 nan 8.210 nan 0.000 0.408 158 C N 0.515 119.902 119.300 0.144 0.000 2.419 158 C HA -0.165 4.271 4.460 -0.040 0.000 0.281 158 C C 2.593 177.700 174.990 0.195 0.000 1.336 158 C CA 1.272 60.435 59.018 0.242 0.000 1.770 158 C CB -1.359 26.533 27.740 0.254 0.000 1.929 158 C HN 0.634 nan 8.230 nan 0.000 0.509 159 Q N -0.939 118.947 119.800 0.143 0.000 2.281 159 Q HA 0.112 4.428 4.340 -0.040 0.000 0.215 159 Q C 0.474 176.525 176.000 0.086 0.000 0.867 159 Q CA 0.668 56.536 55.803 0.110 0.000 0.940 159 Q CB -0.024 28.775 28.738 0.100 0.000 1.111 159 Q HN 0.420 nan 8.270 nan 0.000 0.513 160 D N 0.543 120.996 120.400 0.088 0.000 2.423 160 D HA 0.278 4.894 4.640 -0.040 0.000 0.208 160 D C 0.210 176.541 176.300 0.051 0.000 1.068 160 D CA 0.131 54.166 54.000 0.059 0.000 0.860 160 D CB 1.079 41.910 40.800 0.053 0.000 0.992 160 D HN 0.247 nan 8.370 nan 0.000 0.504 161 I N 1.038 121.643 120.570 0.058 0.000 2.498 161 I HA 0.092 4.237 4.170 -0.040 0.000 0.301 161 I C 0.283 176.424 176.117 0.041 0.000 0.984 161 I CA -1.006 60.317 61.300 0.038 0.000 1.204 161 I CB 1.623 39.631 38.000 0.013 0.000 1.362 161 I HN -0.277 nan 8.210 nan 0.000 0.471 162 D N 6.957 127.373 120.400 0.027 0.000 2.472 162 D HA 0.016 4.631 4.640 -0.040 0.000 0.248 162 D C -1.679 174.638 176.300 0.029 0.000 1.174 162 D CA -1.494 52.525 54.000 0.030 0.000 0.883 162 D CB 1.331 42.143 40.800 0.021 0.000 1.149 162 D HN 0.175 nan 8.370 nan 0.000 0.488 163 P HA -0.202 nan 4.420 nan 0.000 0.218 163 P C 0.923 178.252 177.300 0.048 0.000 1.152 163 P CA 1.291 64.473 63.100 0.136 0.000 0.857 163 P CB 0.184 31.990 31.700 0.177 0.000 0.787 164 E N -0.677 119.541 120.200 0.030 0.000 2.204 164 E HA -0.172 4.153 4.350 -0.040 0.000 0.194 164 E C 1.727 178.306 176.600 -0.035 0.000 0.989 164 E CA 0.943 57.350 56.400 0.011 0.000 0.824 164 E CB -0.929 28.783 29.700 0.019 0.000 0.756 164 E HN 0.392 nan 8.360 nan 0.000 0.477 165 Q N 0.231 120.000 119.800 -0.052 0.000 2.369 165 Q HA 0.088 4.404 4.340 -0.040 0.000 0.206 165 Q C 2.214 178.121 176.000 -0.155 0.000 0.963 165 Q CA 0.620 56.380 55.803 -0.072 0.000 0.894 165 Q CB 0.076 28.787 28.738 -0.044 0.000 0.965 165 Q HN 0.387 nan 8.270 nan 0.000 0.475 166 L N -0.577 120.472 121.223 -0.291 0.000 2.556 166 L HA 0.068 4.384 4.340 -0.040 0.000 0.226 166 L C 2.035 178.567 176.870 -0.563 0.000 1.089 166 L CA 0.061 54.561 54.840 -0.568 0.000 0.864 166 L CB -0.069 41.321 42.059 -1.116 0.000 1.067 166 L HN 0.089 nan 8.230 nan 0.000 0.477 167 Q N 0.666 120.292 119.800 -0.291 0.000 2.197 167 Q HA -0.220 4.096 4.340 -0.040 0.000 0.207 167 Q C 1.217 177.194 176.000 -0.039 0.000 0.984 167 Q CA 1.628 57.395 55.803 -0.060 0.000 0.869 167 Q CB -0.072 28.693 28.738 0.045 0.000 0.906 167 Q HN 0.541 nan 8.270 nan 0.000 0.426 168 D N 0.389 120.747 120.400 -0.072 0.000 2.269 168 D HA -0.083 4.533 4.640 -0.040 0.000 0.208 168 D C 0.601 176.876 176.300 -0.043 0.000 0.963 168 D CA 1.074 55.050 54.000 -0.039 0.000 0.864 168 D CB 0.086 40.864 40.800 -0.037 0.000 0.936 168 D HN 0.211 nan 8.370 nan 0.000 0.505 169 K N 0.515 120.862 120.400 -0.087 0.000 2.758 169 K HA 0.130 4.426 4.320 -0.040 0.000 0.208 169 K C 1.395 177.972 176.600 -0.038 0.000 1.091 169 K CA -0.084 56.163 56.287 -0.066 0.000 1.059 169 K CB 0.995 33.440 32.500 -0.091 0.000 0.801 169 K HN -0.059 nan 8.250 nan 0.000 0.470 170 S N 0.579 116.292 115.700 0.022 0.000 2.355 170 S HA -0.189 4.257 4.470 -0.040 0.000 0.222 170 S C 1.519 176.215 174.600 0.159 0.000 1.031 170 S CA 1.237 59.553 58.200 0.193 0.000 0.993 170 S CB -0.319 63.057 63.200 0.294 0.000 0.859 170 S HN 0.381 nan 8.310 nan 0.000 0.453 171 N N 1.384 120.138 118.700 0.091 0.000 2.166 171 N HA -0.117 4.599 4.740 -0.040 0.000 0.186 171 N C 1.755 177.295 175.510 0.050 0.000 1.019 171 N CA 1.496 54.584 53.050 0.062 0.000 0.856 171 N CB -0.182 38.328 38.487 0.037 0.000 0.993 171 N HN 0.520 nan 8.380 nan 0.000 0.426 172 E N 1.277 121.499 120.200 0.036 0.000 2.006 172 E HA -0.067 4.258 4.350 -0.040 0.000 0.192 172 E C 2.024 178.643 176.600 0.032 0.000 0.993 172 E CA 0.767 57.179 56.400 0.020 0.000 0.808 172 E CB -0.227 29.471 29.700 -0.003 0.000 0.764 172 E HN 0.296 nan 8.360 nan 0.000 0.449 173 I N 0.574 121.175 120.570 0.051 0.000 2.194 173 I HA -0.303 3.843 4.170 -0.040 0.000 0.246 173 I C 2.356 178.528 176.117 0.091 0.000 1.093 173 I CA 1.084 62.432 61.300 0.080 0.000 1.355 173 I CB -0.303 37.790 38.000 0.154 0.000 1.046 173 I HN 0.108 nan 8.210 nan 0.000 0.413 174 L N 0.072 121.362 121.223 0.111 0.000 2.141 174 L HA -0.188 4.128 4.340 -0.040 0.000 0.209 174 L C 2.624 179.520 176.870 0.043 0.000 1.094 174 L CA 1.456 56.339 54.840 0.072 0.000 0.763 174 L CB -0.470 41.631 42.059 0.070 0.000 0.908 174 L HN 0.291 nan 8.230 nan 0.000 0.437 175 T N -0.427 114.154 114.554 0.045 0.000 2.746 175 T HA -0.162 4.164 4.350 -0.040 0.000 0.267 175 T C 1.908 176.626 174.700 0.030 0.000 1.039 175 T CA 1.254 63.379 62.100 0.042 0.000 1.142 175 T CB -0.193 68.694 68.868 0.032 0.000 0.866 175 T HN 0.465 nan 8.240 nan 0.000 0.444 176 A N 1.076 123.907 122.820 0.018 0.000 1.898 176 A HA 0.026 4.322 4.320 -0.040 0.000 0.216 176 A C 2.298 179.880 177.584 -0.004 0.000 1.181 176 A CA 1.056 53.095 52.037 0.003 0.000 0.620 176 A CB -0.715 18.280 19.000 -0.007 0.000 0.819 176 A HN 0.502 nan 8.150 nan 0.000 0.442 177 I N -0.281 120.289 120.570 0.000 0.000 2.179 177 I HA -0.249 3.897 4.170 -0.040 0.000 0.242 177 I C 2.279 178.376 176.117 -0.033 0.000 1.088 177 I CA 1.384 62.674 61.300 -0.017 0.000 1.357 177 I CB -0.340 37.654 38.000 -0.009 0.000 1.051 177 I HN 0.291 nan 8.210 nan 0.000 0.409 178 I N 0.238 120.792 120.570 -0.028 0.000 2.361 178 I HA -0.291 3.854 4.170 -0.040 0.000 0.251 178 I C 2.613 178.717 176.117 -0.022 0.000 1.133 178 I CA 1.036 62.300 61.300 -0.059 0.000 1.413 178 I CB -0.310 37.670 38.000 -0.033 0.000 1.073 178 I HN 0.304 nan 8.210 nan 0.000 0.424 179 Q N 1.423 121.232 119.800 0.015 0.000 2.050 179 Q HA -0.042 4.273 4.340 -0.040 0.000 0.202 179 Q C 1.350 177.347 176.000 -0.005 0.000 0.980 179 Q CA 1.494 57.311 55.803 0.024 0.000 0.840 179 Q CB -0.740 28.009 28.738 0.019 0.000 0.898 179 Q HN 0.474 nan 8.270 nan 0.000 0.424 183 K N 1.193 121.583 120.400 -0.016 0.000 2.173 183 K HA -0.221 4.075 4.320 -0.040 0.000 0.207 183 K C 0.234 176.828 176.600 -0.010 0.000 1.046 183 K CA 2.442 58.719 56.287 -0.016 0.000 0.929 183 K CB 0.137 32.634 32.500 -0.004 0.000 0.720 183 K HN 0.630 nan 8.250 nan 0.000 0.453 184 E N 1.031 121.232 120.200 0.001 0.000 2.502 184 E HA 0.008 4.334 4.350 -0.040 0.000 0.194 184 E C -0.215 176.380 176.600 -0.009 0.000 1.062 184 E CA 0.113 56.512 56.400 -0.002 0.000 0.867 184 E CB 0.089 29.793 29.700 0.006 0.000 0.888 184 E HN 0.186 nan 8.360 nan 0.000 0.510 185 E N 1.259 121.451 120.200 -0.014 0.000 2.480 185 E HA -0.051 4.275 4.350 -0.040 0.000 0.258 185 E C -1.606 174.980 176.600 -0.024 0.000 0.984 185 E CA -1.330 55.057 56.400 -0.021 0.000 0.930 185 E CB 0.752 30.434 29.700 -0.030 0.000 0.936 185 E HN 0.017 nan 8.360 nan 0.000 0.466 186 P HA -0.033 nan 4.420 nan 0.000 0.220 186 P C 0.165 177.445 177.300 -0.034 0.000 1.152 186 P CA 0.546 63.630 63.100 -0.026 0.000 0.812 186 P CB 0.386 32.072 31.700 -0.024 0.000 0.792 187 S N -0.146 115.529 115.700 -0.043 0.000 2.475 187 S HA 0.136 4.582 4.470 -0.040 0.000 0.281 187 S C 1.147 175.717 174.600 -0.051 0.000 1.198 187 S CA -0.603 57.564 58.200 -0.054 0.000 1.063 187 S CB -0.269 62.886 63.200 -0.075 0.000 0.972 187 S HN 0.125 nan 8.310 nan 0.000 0.486 188 N N 4.852 123.524 118.700 -0.047 0.000 2.331 188 N HA -0.088 4.628 4.740 -0.040 0.000 0.180 188 N C 1.154 176.635 175.510 -0.047 0.000 1.019 188 N CA 0.548 53.573 53.050 -0.042 0.000 0.881 188 N CB -0.139 38.327 38.487 -0.034 0.000 0.972 188 N HN 0.479 nan 8.380 nan 0.000 0.435 189 N N 0.762 119.427 118.700 -0.058 0.000 2.216 189 N HA -0.055 4.661 4.740 -0.040 0.000 0.183 189 N C 1.710 177.180 175.510 -0.067 0.000 1.017 189 N CA 0.828 53.840 53.050 -0.062 0.000 0.861 189 N CB -0.164 38.273 38.487 -0.085 0.000 0.986 189 N HN 0.150 nan 8.380 nan 0.000 0.428 190 V N 1.620 121.490 119.914 -0.073 0.000 2.358 190 V HA -0.173 3.923 4.120 -0.040 0.000 0.246 190 V C 2.388 178.447 176.094 -0.058 0.000 1.047 190 V CA 1.421 63.680 62.300 -0.069 0.000 1.035 190 V CB -0.364 31.420 31.823 -0.065 0.000 0.658 190 V HN 0.230 nan 8.190 nan 0.000 0.452 191 K N -0.514 119.854 120.400 -0.053 0.000 2.057 191 K HA -0.203 4.093 4.320 -0.040 0.000 0.207 191 K C 2.105 178.675 176.600 -0.050 0.000 1.049 191 K CA 1.558 57.814 56.287 -0.051 0.000 0.931 191 K CB -0.314 32.157 32.500 -0.048 0.000 0.714 191 K HN 0.291 nan 8.250 nan 0.000 0.440 192 L N 0.749 121.944 121.223 -0.046 0.000 2.017 192 L HA -0.131 4.184 4.340 -0.040 0.000 0.208 192 L C 2.103 178.948 176.870 -0.043 0.000 1.073 192 L CA 2.052 56.869 54.840 -0.039 0.000 0.745 192 L CB -0.737 41.303 42.059 -0.031 0.000 0.894 192 L HN 0.148 nan 8.230 nan 0.000 0.432 193 A N -0.603 122.187 122.820 -0.051 0.000 1.933 193 A HA -0.109 4.187 4.320 -0.040 0.000 0.218 193 A C 2.418 179.963 177.584 -0.066 0.000 1.175 193 A CA 1.878 53.877 52.037 -0.064 0.000 0.628 193 A CB -1.116 17.838 19.000 -0.077 0.000 0.814 193 A HN 0.594 nan 8.150 nan 0.000 0.444 194 A N -1.140 121.644 122.820 -0.060 0.000 1.897 194 A HA -0.014 4.282 4.320 -0.040 0.000 0.215 194 A C 2.284 179.836 177.584 -0.053 0.000 1.181 194 A CA 2.086 54.089 52.037 -0.057 0.000 0.620 194 A CB -1.093 17.874 19.000 -0.056 0.000 0.821 194 A HN 0.422 nan 8.150 nan 0.000 0.443 195 T N 0.725 115.248 114.554 -0.053 0.000 2.821 195 T HA -0.108 4.218 4.350 -0.040 0.000 0.267 195 T C 1.795 176.471 174.700 -0.040 0.000 1.046 195 T CA 1.301 63.371 62.100 -0.050 0.000 1.139 195 T CB -0.363 68.475 68.868 -0.050 0.000 0.871 195 T HN 0.437 nan 8.240 nan 0.000 0.454 196 N N 1.533 120.211 118.700 -0.035 0.000 2.166 196 N HA 0.004 4.720 4.740 -0.040 0.000 0.186 196 N C 2.082 177.577 175.510 -0.025 0.000 1.019 196 N CA 1.275 54.311 53.050 -0.024 0.000 0.856 196 N CB -0.453 38.024 38.487 -0.017 0.000 0.993 196 N HN 0.443 nan 8.380 nan 0.000 0.426 197 A N 0.732 123.530 122.820 -0.036 0.000 1.969 197 A HA -0.043 4.252 4.320 -0.040 0.000 0.218 197 A C 2.220 179.786 177.584 -0.030 0.000 1.169 197 A CA 0.678 52.697 52.037 -0.030 0.000 0.635 197 A CB -0.552 18.424 19.000 -0.040 0.000 0.810 197 A HN 0.226 nan 8.150 nan 0.000 0.445 198 L N -0.707 120.493 121.223 -0.039 0.000 2.046 198 L HA -0.125 4.190 4.340 -0.040 0.000 0.208 198 L C 2.212 179.045 176.870 -0.061 0.000 1.077 198 L CA 1.885 56.697 54.840 -0.046 0.000 0.747 198 L CB -0.563 41.472 42.059 -0.040 0.000 0.896 198 L HN 0.330 nan 8.230 nan 0.000 0.432 199 L N 0.053 121.247 121.223 -0.049 0.000 2.079 199 L HA -0.234 4.081 4.340 -0.040 0.000 0.210 199 L C 2.185 179.015 176.870 -0.067 0.000 1.081 199 L CA 1.777 56.585 54.840 -0.053 0.000 0.752 199 L CB -0.944 41.095 42.059 -0.034 0.000 0.896 199 L HN 0.418 nan 8.230 nan 0.000 0.433 200 N N -1.038 117.632 118.700 -0.050 0.000 2.331 200 N HA -0.100 4.616 4.740 -0.040 0.000 0.180 200 N C 1.916 177.354 175.510 -0.120 0.000 1.019 200 N CA 1.270 54.297 53.050 -0.038 0.000 0.881 200 N CB -0.271 38.232 38.487 0.026 0.000 0.972 200 N HN 0.549 nan 8.380 nan 0.000 0.435 201 S N 0.435 116.002 115.700 -0.222 0.000 2.561 201 S HA 0.098 4.543 4.470 -0.040 0.000 0.225 201 S C 1.775 175.946 174.600 -0.715 0.000 0.977 201 S CA 0.017 57.830 58.200 -0.645 0.000 0.926 201 S CB -0.410 62.530 63.200 -0.433 0.000 0.769 201 S HN 0.204 nan 8.310 nan 0.000 0.533 202 L N 0.957 121.972 121.223 -0.347 0.000 2.549 202 L HA 0.041 4.356 4.340 -0.040 0.000 0.229 202 L C 2.289 179.011 176.870 -0.247 0.000 1.158 202 L CA 0.720 55.401 54.840 -0.266 0.000 0.842 202 L CB -0.369 41.568 42.059 -0.203 0.000 0.952 202 L HN 0.325 nan 8.230 nan 0.000 0.452 203 E N 0.088 120.126 120.200 -0.270 0.000 2.371 203 E HA -0.091 4.234 4.350 -0.040 0.000 0.194 203 E C 0.974 177.583 176.600 0.015 0.000 1.012 203 E CA 0.775 57.114 56.400 -0.101 0.000 0.860 203 E CB 0.247 29.948 29.700 0.003 0.000 0.811 203 E HN 0.630 nan 8.360 nan 0.000 0.502 204 F N -1.310 118.667 119.950 0.045 0.000 2.859 204 F HA 0.318 4.822 4.527 -0.038 0.000 0.324 204 F C 0.713 176.568 175.800 0.092 0.000 1.158 204 F CA -0.380 57.655 58.000 0.058 0.000 1.147 204 F CB -0.318 38.708 39.000 0.043 0.000 1.137 204 F HN -0.195 nan 8.300 nan 0.000 0.516 205 T N -3.270 111.300 114.554 0.027 0.000 3.269 205 T HA 0.216 4.541 4.350 -0.040 0.000 0.269 205 T C 1.314 176.188 174.700 0.290 0.000 0.993 205 T CA -0.176 62.028 62.100 0.175 0.000 0.909 205 T CB 0.325 69.265 68.868 0.119 0.000 1.115 205 T HN 0.113 nan 8.240 nan 0.000 0.543 206 K N 2.623 123.179 120.400 0.259 0.000 2.032 206 K HA 0.087 4.383 4.320 -0.040 0.000 0.209 206 K C 2.386 179.145 176.600 0.265 0.000 1.048 206 K CA 1.771 58.248 56.287 0.317 0.000 0.927 206 K CB -1.022 31.620 32.500 0.238 0.000 0.712 206 K HN 0.445 nan 8.250 nan 0.000 0.441 207 A N 1.025 123.961 122.820 0.193 0.000 1.940 207 A HA -0.207 4.088 4.320 -0.040 0.000 0.219 207 A C 1.894 179.532 177.584 0.089 0.000 1.176 207 A CA 1.958 54.075 52.037 0.133 0.000 0.631 207 A CB -0.667 18.401 19.000 0.113 0.000 0.814 207 A HN 0.462 nan 8.150 nan 0.000 0.446 208 N N -1.215 117.546 118.700 0.101 0.000 2.216 208 N HA -0.077 4.638 4.740 -0.040 0.000 0.183 208 N C 1.297 176.705 175.510 -0.169 0.000 1.017 208 N CA 1.304 54.346 53.050 -0.013 0.000 0.861 208 N CB -0.339 38.152 38.487 0.007 0.000 0.986 208 N HN 0.510 nan 8.380 nan 0.000 0.428 209 F N 1.717 121.552 119.950 -0.191 0.000 2.456 209 F HA 0.024 4.526 4.527 -0.041 0.000 0.298 209 F C 1.871 177.403 175.800 -0.447 0.000 1.104 209 F CA 0.583 58.325 58.000 -0.429 0.000 1.435 209 F CB 0.042 38.525 39.000 -0.863 0.000 1.078 209 F HN -0.087 nan 8.300 nan 0.000 0.546 210 D N 0.035 120.413 120.400 -0.036 0.000 2.348 210 D HA -0.059 4.556 4.640 -0.040 0.000 0.216 210 D C 0.512 176.738 176.300 -0.124 0.000 0.970 210 D CA 0.708 54.702 54.000 -0.009 0.000 0.889 210 D CB -0.081 40.812 40.800 0.155 0.000 0.912 210 D HN 0.227 nan 8.370 nan 0.000 0.524 211 K N 1.627 121.933 120.400 -0.157 0.000 2.231 211 K HA 0.068 4.364 4.320 -0.040 0.000 0.275 211 K C 0.941 177.419 176.600 -0.203 0.000 1.105 211 K CA -0.130 56.076 56.287 -0.134 0.000 0.931 211 K CB 1.276 33.723 32.500 -0.088 0.000 1.296 211 K HN 0.010 nan 8.250 nan 0.000 0.446 212 E N 1.718 121.804 120.200 -0.191 0.000 2.352 212 E HA -0.261 4.065 4.350 -0.040 0.000 0.203 212 E C 0.545 177.100 176.600 -0.075 0.000 1.024 212 E CA 1.574 57.853 56.400 -0.200 0.000 0.842 212 E CB 0.280 29.928 29.700 -0.087 0.000 0.753 212 E HN 0.480 nan 8.360 nan 0.000 0.508 213 S N 0.338 116.019 115.700 -0.032 0.000 2.348 213 S HA -0.083 4.363 4.470 -0.040 0.000 0.219 213 S C 1.658 176.263 174.600 0.008 0.000 1.033 213 S CA 0.973 59.193 58.200 0.033 0.000 0.974 213 S CB -0.134 63.065 63.200 -0.003 0.000 0.868 213 S HN 0.349 nan 8.310 nan 0.000 0.459 214 E N 1.304 121.458 120.200 -0.077 0.000 2.072 214 E HA -0.092 4.233 4.350 -0.040 0.000 0.191 214 E C 2.275 178.757 176.600 -0.197 0.000 0.985 214 E CA 0.432 56.775 56.400 -0.095 0.000 0.801 214 E CB -0.170 29.441 29.700 -0.149 0.000 0.750 214 E HN 0.289 nan 8.360 nan 0.000 0.452 215 R N 0.718 121.003 120.500 -0.358 0.000 2.103 215 R HA -0.208 4.108 4.340 -0.040 0.000 0.242 215 R C 2.177 178.294 176.300 -0.304 0.000 1.142 215 R CA 1.518 57.297 56.100 -0.534 0.000 0.960 215 R CB -0.258 29.701 30.300 -0.567 0.000 0.858 215 R HN 0.335 nan 8.270 nan 0.000 0.439 216 H N -0.899 118.149 119.070 -0.036 0.000 2.387 216 H HA -0.171 4.361 4.556 -0.040 0.000 0.299 216 H C 1.853 177.235 175.328 0.089 0.000 1.099 216 H CA 1.667 57.781 56.048 0.111 0.000 1.315 216 H CB -0.358 29.470 29.762 0.110 0.000 1.380 216 H HN 0.215 nan 8.280 nan 0.000 0.513 217 F N 1.224 121.173 119.950 -0.003 0.000 2.163 217 F HA 0.024 4.526 4.527 -0.041 0.000 0.297 217 F C 1.438 177.170 175.800 -0.113 0.000 1.094 217 F CA 0.088 58.057 58.000 -0.051 0.000 1.290 217 F CB -0.498 38.461 39.000 -0.067 0.000 1.017 217 F HN -0.125 nan 8.300 nan 0.000 0.483 221 V N 0.957 120.683 119.914 -0.312 0.000 2.358 221 V HA -0.175 3.920 4.120 -0.040 0.000 0.246 221 V C 2.102 178.072 176.094 -0.206 0.000 1.047 221 V CA 1.955 64.060 62.300 -0.324 0.000 1.035 221 V CB -0.122 31.373 31.823 -0.547 0.000 0.658 221 V HN 0.274 nan 8.190 nan 0.000 0.452 222 V N -1.274 118.524 119.914 -0.193 0.000 2.358 222 V HA -0.261 3.835 4.120 -0.040 0.000 0.246 222 V C 2.486 178.512 176.094 -0.114 0.000 1.047 222 V CA 2.165 64.383 62.300 -0.137 0.000 1.035 222 V CB -0.550 31.201 31.823 -0.119 0.000 0.658 222 V HN 0.638 nan 8.190 nan 0.000 0.452 223 C N -0.351 118.882 119.300 -0.112 0.000 2.425 223 C HA -0.135 4.301 4.460 -0.040 0.000 0.277 223 C C 2.684 177.630 174.990 -0.073 0.000 1.280 223 C CA 0.967 59.933 59.018 -0.087 0.000 1.744 223 C CB -0.861 26.843 27.740 -0.060 0.000 1.989 223 C HN 0.616 nan 8.230 nan 0.000 0.491 224 E N 0.738 120.894 120.200 -0.073 0.000 2.072 224 E HA -0.115 4.210 4.350 -0.040 0.000 0.191 224 E C 2.291 178.854 176.600 -0.062 0.000 0.985 224 E CA 1.193 57.558 56.400 -0.059 0.000 0.801 224 E CB -0.206 29.460 29.700 -0.057 0.000 0.750 224 E HN 0.630 nan 8.360 nan 0.000 0.452 225 A N 0.678 123.453 122.820 -0.075 0.000 2.076 225 A HA -0.185 4.111 4.320 -0.040 0.000 0.220 225 A C 2.298 179.845 177.584 -0.062 0.000 1.160 225 A CA 1.886 53.882 52.037 -0.068 0.000 0.653 225 A CB -0.978 17.976 19.000 -0.076 0.000 0.801 225 A HN 0.415 nan 8.150 nan 0.000 0.455 226 T N -3.423 111.090 114.554 -0.068 0.000 3.113 226 T HA -0.043 4.283 4.350 -0.040 0.000 0.263 226 T C 1.384 176.049 174.700 -0.058 0.000 1.143 226 T CA 1.157 63.216 62.100 -0.068 0.000 1.090 226 T CB -0.109 68.708 68.868 -0.086 0.000 0.922 226 T HN 0.407 nan 8.240 nan 0.000 0.521 227 Q N -0.025 119.745 119.800 -0.051 0.000 2.356 227 Q HA 0.253 4.569 4.340 -0.040 0.000 0.205 227 Q C 1.113 177.092 176.000 -0.036 0.000 0.901 227 Q CA -0.153 55.625 55.803 -0.042 0.000 0.938 227 Q CB -0.414 28.302 28.738 -0.037 0.000 1.081 227 Q HN 0.646 nan 8.270 nan 0.000 0.517 228 C N 3.044 122.321 119.300 -0.038 0.000 2.611 228 C HA 0.062 4.497 4.460 -0.040 0.000 0.416 228 C C -0.819 174.153 174.990 -0.030 0.000 1.366 228 C CA -1.094 57.904 59.018 -0.034 0.000 1.761 228 C CB 0.368 28.086 27.740 -0.037 0.000 2.619 228 C HN 0.260 nan 8.230 nan 0.000 0.606 229 P HA -0.028 nan 4.420 nan 0.000 0.220 229 P C 0.010 177.297 177.300 -0.021 0.000 1.148 229 P CA 1.060 64.147 63.100 -0.022 0.000 0.803 229 P CB -0.102 31.586 31.700 -0.019 0.000 0.782 230 D N -0.728 119.658 120.400 -0.022 0.000 2.336 230 D HA 0.023 4.639 4.640 -0.040 0.000 0.249 230 D C 0.826 177.114 176.300 -0.021 0.000 1.213 230 D CA 0.255 54.243 54.000 -0.020 0.000 0.870 230 D CB 0.536 41.323 40.800 -0.022 0.000 1.076 230 D HN -0.099 nan 8.370 nan 0.000 0.483 231 T N 3.995 118.538 114.554 -0.018 0.000 2.822 231 T HA -0.175 4.150 4.350 -0.040 0.000 0.270 231 T C 1.866 176.556 174.700 -0.016 0.000 1.064 231 T CA 1.108 63.197 62.100 -0.018 0.000 1.131 231 T CB 0.097 68.956 68.868 -0.014 0.000 0.858 231 T HN 0.454 nan 8.240 nan 0.000 0.483 232 R N 0.215 120.707 120.500 -0.014 0.000 2.096 232 R HA -0.027 4.289 4.340 -0.040 0.000 0.235 232 R C 2.458 178.747 176.300 -0.018 0.000 1.127 232 R CA 0.931 57.025 56.100 -0.011 0.000 0.968 232 R CB -0.539 29.757 30.300 -0.008 0.000 0.861 232 R HN 0.261 nan 8.270 nan 0.000 0.440 233 V N 0.833 120.732 119.914 -0.024 0.000 2.307 233 V HA -0.225 3.870 4.120 -0.040 0.000 0.245 233 V C 2.461 178.534 176.094 -0.035 0.000 1.045 233 V CA 1.708 63.989 62.300 -0.031 0.000 1.024 233 V CB -0.567 31.234 31.823 -0.035 0.000 0.651 233 V HN 0.309 nan 8.190 nan 0.000 0.449 234 R N 0.028 120.508 120.500 -0.034 0.000 2.096 234 R HA -0.175 4.141 4.340 -0.040 0.000 0.240 234 R C 2.244 178.522 176.300 -0.036 0.000 1.139 234 R CA 2.071 58.147 56.100 -0.039 0.000 0.952 234 R CB -0.451 29.828 30.300 -0.036 0.000 0.854 234 R HN 0.374 nan 8.270 nan 0.000 0.436 235 V N 0.990 120.889 119.914 -0.025 0.000 2.407 235 V HA -0.224 3.872 4.120 -0.040 0.000 0.248 235 V C 2.477 178.560 176.094 -0.017 0.000 1.055 235 V CA 1.895 64.184 62.300 -0.017 0.000 1.049 235 V CB -0.599 31.220 31.823 -0.006 0.000 0.662 235 V HN 0.582 nan 8.190 nan 0.000 0.455 236 A N -0.223 122.584 122.820 -0.020 0.000 1.930 236 A HA -0.073 4.222 4.320 -0.040 0.000 0.217 236 A C 2.418 179.984 177.584 -0.031 0.000 1.175 236 A CA 1.924 53.948 52.037 -0.022 0.000 0.627 236 A CB -0.692 18.293 19.000 -0.024 0.000 0.815 236 A HN 0.555 nan 8.150 nan 0.000 0.443 237 A N -0.052 122.743 122.820 -0.041 0.000 1.877 237 A HA -0.061 4.235 4.320 -0.040 0.000 0.216 237 A C 2.164 179.715 177.584 -0.054 0.000 1.186 237 A CA 1.503 53.508 52.037 -0.054 0.000 0.620 237 A CB -0.690 18.271 19.000 -0.065 0.000 0.822 237 A HN 0.466 nan 8.150 nan 0.000 0.443 238 L N -0.761 120.430 121.223 -0.053 0.000 2.042 238 L HA -0.302 4.014 4.340 -0.040 0.000 0.210 238 L C 2.913 179.772 176.870 -0.019 0.000 1.076 238 L CA 1.781 56.588 54.840 -0.056 0.000 0.749 238 L CB -0.685 41.344 42.059 -0.050 0.000 0.893 238 L HN 0.506 nan 8.230 nan 0.000 0.432 239 Q N -0.375 119.419 119.800 -0.010 0.000 2.152 239 Q HA -0.219 4.097 4.340 -0.040 0.000 0.206 239 Q C 2.061 178.058 176.000 -0.005 0.000 0.985 239 Q CA 1.458 57.262 55.803 0.002 0.000 0.863 239 Q CB -0.190 28.546 28.738 -0.004 0.000 0.904 239 Q HN 0.533 nan 8.270 nan 0.000 0.422 240 N N 0.384 119.073 118.700 -0.018 0.000 2.142 240 N HA -0.098 4.618 4.740 -0.040 0.000 0.186 240 N C 1.873 177.381 175.510 -0.004 0.000 1.023 240 N CA 0.931 53.969 53.050 -0.021 0.000 0.852 240 N CB -0.087 38.384 38.487 -0.027 0.000 0.998 240 N HN 0.240 nan 8.380 nan 0.000 0.424 241 L N 0.705 121.929 121.223 0.001 0.000 2.083 241 L HA -0.121 4.195 4.340 -0.040 0.000 0.209 241 L C 2.338 179.306 176.870 0.162 0.000 1.083 241 L CA 0.681 55.548 54.840 0.045 0.000 0.752 241 L CB -0.416 41.612 42.059 -0.051 0.000 0.899 241 L HN -0.035 nan 8.230 nan 0.000 0.433 242 V N 0.088 120.086 119.914 0.141 0.000 2.295 242 V HA -0.311 3.785 4.120 -0.040 0.000 0.246 242 V C 2.560 178.659 176.094 0.007 0.000 1.049 242 V CA 1.949 64.328 62.300 0.132 0.000 1.024 242 V CB -0.427 31.452 31.823 0.092 0.000 0.648 242 V HN 0.421 nan 8.190 nan 0.000 0.447 243 K N -0.504 119.886 120.400 -0.018 0.000 2.103 243 K HA -0.023 4.273 4.320 -0.040 0.000 0.204 243 K C 1.064 177.603 176.600 -0.101 0.000 1.052 243 K CA 0.648 56.891 56.287 -0.073 0.000 0.945 243 K CB -0.051 32.400 32.500 -0.081 0.000 0.722 243 K HN 0.346 nan 8.250 nan 0.000 0.443 247 L N 0.427 121.463 121.223 -0.313 0.000 2.609 247 L HA 0.603 4.919 4.340 -0.040 0.000 0.230 247 L C -0.404 175.936 176.870 -0.883 0.000 1.064 247 L CA 0.910 55.365 54.840 -0.642 0.000 0.873 247 L CB 0.121 41.675 42.059 -0.841 0.000 1.139 247 L HN 0.557 nan 8.230 nan 0.000 0.490 248 Y N -2.661 117.589 120.300 -0.083 0.000 2.555 248 Y HA 0.111 4.637 4.550 -0.041 0.000 0.317 248 Y C 0.978 176.864 175.900 -0.023 0.000 0.928 248 Y CA -0.607 57.462 58.100 -0.050 0.000 1.116 248 Y CB -0.254 38.305 38.460 0.165 0.000 1.169 248 Y HN 0.049 nan 8.280 nan 0.000 0.627 249 Y N 1.042 121.307 120.300 -0.058 0.000 2.193 249 Y HA -0.297 4.229 4.550 -0.041 0.000 0.285 249 Y C 2.010 177.932 175.900 0.036 0.000 1.166 249 Y CA 1.794 59.885 58.100 -0.016 0.000 1.181 249 Y CB 0.338 38.754 38.460 -0.074 0.000 0.976 249 Y HN 0.251 nan 8.280 nan 0.000 0.520 250 Q N -0.223 119.608 119.800 0.051 0.000 2.364 250 Q HA -0.096 4.220 4.340 -0.040 0.000 0.207 250 Q C -0.103 175.897 176.000 0.001 0.000 0.970 250 Q CA 1.002 56.794 55.803 -0.018 0.000 0.888 250 Q CB -0.391 28.284 28.738 -0.106 0.000 0.951 250 Q HN 0.589 nan 8.270 nan 0.000 0.469 254 T N 0.307 114.746 114.554 -0.191 0.000 3.023 254 T HA 0.086 4.412 4.350 -0.040 0.000 0.266 254 T C 0.077 174.439 174.700 -0.563 0.000 1.093 254 T CA 1.010 62.837 62.100 -0.456 0.000 1.129 254 T CB -0.106 68.304 68.868 -0.763 0.000 0.899 254 T HN 0.116 nan 8.240 nan 0.000 0.491 258 P HA 0.335 nan 4.420 nan 0.000 0.217 258 P C 1.442 178.796 177.300 0.091 0.000 1.151 258 P CA 2.131 65.276 63.100 0.075 0.000 0.828 258 P CB 0.342 32.077 31.700 0.058 0.000 0.788 259 A N -1.953 120.934 122.820 0.110 0.000 1.878 259 A HA 0.170 4.466 4.320 -0.040 0.000 0.201 259 A C 1.836 179.446 177.584 0.043 0.000 1.831 259 A CA -0.079 52.004 52.037 0.076 0.000 1.050 259 A CB -0.870 18.175 19.000 0.075 0.000 1.063 259 A HN -0.059 nan 8.150 nan 0.000 0.588 260 L N -0.624 120.618 121.223 0.032 0.000 2.034 260 L HA -0.275 4.041 4.340 -0.040 0.000 0.217 260 L C 2.474 179.315 176.870 -0.049 0.000 1.077 260 L CA 2.408 57.193 54.840 -0.092 0.000 0.769 260 L CB -0.741 41.285 42.059 -0.054 0.000 0.890 260 L HN 0.541 nan 8.230 nan 0.000 0.435 261 F N 0.742 120.709 119.950 0.027 0.000 2.043 261 F HA -0.296 4.207 4.527 -0.041 0.000 0.297 261 F C 2.499 178.348 175.800 0.082 0.000 1.121 261 F CA 1.602 59.705 58.000 0.171 0.000 1.199 261 F CB -0.541 38.558 39.000 0.164 0.000 0.968 261 F HN 0.011 nan 8.300 nan 0.000 0.478 262 A N 0.624 123.431 122.820 -0.021 0.000 1.908 262 A HA -0.171 4.124 4.320 -0.040 0.000 0.218 262 A C 2.371 179.850 177.584 -0.176 0.000 1.181 262 A CA 2.070 54.021 52.037 -0.144 0.000 0.627 262 A CB -1.286 17.713 19.000 -0.000 0.000 0.818 262 A HN 0.542 nan 8.150 nan 0.000 0.445 263 I N 0.081 120.567 120.570 -0.140 0.000 2.113 263 I HA -0.260 3.886 4.170 -0.040 0.000 0.238 263 I C 2.952 178.953 176.117 -0.193 0.000 1.070 263 I CA 2.012 63.217 61.300 -0.158 0.000 1.332 263 I CB -0.701 37.200 38.000 -0.166 0.000 1.044 263 I HN 0.570 nan 8.210 nan 0.000 0.402 264 T N -0.478 113.918 114.554 -0.263 0.000 2.821 264 T HA -0.107 4.218 4.350 -0.040 0.000 0.267 264 T C 1.928 176.600 174.700 -0.046 0.000 1.046 264 T CA 0.767 62.741 62.100 -0.210 0.000 1.139 264 T CB -0.393 68.210 68.868 -0.440 0.000 0.871 264 T HN 0.070 nan 8.240 nan 0.000 0.454 265 I N 1.856 122.343 120.570 -0.139 0.000 2.286 265 I HA -0.062 4.083 4.170 -0.040 0.000 0.248 265 I C 2.660 178.679 176.117 -0.163 0.000 1.115 265 I CA 1.482 62.645 61.300 -0.228 0.000 1.392 265 I CB -1.149 36.507 38.000 -0.572 0.000 1.065 265 I HN 0.340 nan 8.210 nan 0.000 0.418 266 E N 1.283 121.388 120.200 -0.158 0.000 2.107 266 E HA 0.005 4.331 4.350 -0.040 0.000 0.191 266 E C 1.213 177.764 176.600 -0.081 0.000 0.982 266 E CA 0.699 57.033 56.400 -0.110 0.000 0.809 266 E CB -0.078 29.561 29.700 -0.101 0.000 0.756 266 E HN 0.398 nan 8.360 nan 0.000 0.459 270 S N 2.423 118.096 115.700 -0.045 0.000 2.572 270 S HA -0.014 4.432 4.470 -0.040 0.000 0.279 270 S C 0.968 175.545 174.600 -0.039 0.000 1.341 270 S CA 0.067 58.243 58.200 -0.040 0.000 1.043 270 S CB 0.564 63.741 63.200 -0.037 0.000 0.887 270 S HN 0.324 nan 8.310 nan 0.000 0.516 271 D N 3.342 123.721 120.400 -0.034 0.000 2.349 271 D HA -0.016 4.600 4.640 -0.040 0.000 0.224 271 D C 0.297 176.578 176.300 -0.031 0.000 1.029 271 D CA 0.200 54.179 54.000 -0.034 0.000 0.879 271 D CB -0.167 40.617 40.800 -0.027 0.000 0.906 271 D HN 0.498 nan 8.370 nan 0.000 0.528 272 I N 1.989 122.542 120.570 -0.028 0.000 2.337 272 I HA 0.013 4.159 4.170 -0.040 0.000 0.291 272 I C 0.796 176.897 176.117 -0.026 0.000 1.046 272 I CA -0.600 60.686 61.300 -0.023 0.000 1.324 272 I CB 1.217 39.206 38.000 -0.020 0.000 1.409 272 I HN -0.358 nan 8.210 nan 0.000 0.494 273 D N 3.709 124.093 120.400 -0.026 0.000 2.123 273 D HA -0.221 4.394 4.640 -0.040 0.000 0.196 273 D C 1.814 178.103 176.300 -0.017 0.000 0.992 273 D CA 1.464 55.444 54.000 -0.032 0.000 0.833 273 D CB 0.124 40.906 40.800 -0.031 0.000 0.954 273 D HN 0.626 nan 8.370 nan 0.000 0.455 274 E N -0.051 120.148 120.200 -0.002 0.000 2.153 274 E HA -0.134 4.191 4.350 -0.040 0.000 0.194 274 E C 1.925 178.530 176.600 0.008 0.000 0.988 274 E CA 0.614 57.022 56.400 0.013 0.000 0.811 274 E CB 0.210 29.918 29.700 0.014 0.000 0.746 274 E HN 0.043 nan 8.360 nan 0.000 0.466 275 V N 0.509 120.419 119.914 -0.006 0.000 2.346 275 V HA -0.162 3.934 4.120 -0.040 0.000 0.244 275 V C 2.305 178.392 176.094 -0.011 0.000 1.037 275 V CA 1.604 63.897 62.300 -0.012 0.000 1.029 275 V CB -0.521 31.288 31.823 -0.023 0.000 0.663 275 V HN 0.418 nan 8.190 nan 0.000 0.454 276 A N -0.218 122.589 122.820 -0.021 0.000 1.933 276 A HA -0.152 4.144 4.320 -0.040 0.000 0.218 276 A C 2.207 179.785 177.584 -0.011 0.000 1.175 276 A CA 1.666 53.688 52.037 -0.025 0.000 0.628 276 A CB -0.554 18.416 19.000 -0.050 0.000 0.814 276 A HN 0.498 nan 8.150 nan 0.000 0.444 277 L N -1.303 119.914 121.223 -0.010 0.000 2.046 277 L HA -0.239 4.076 4.340 -0.040 0.000 0.208 277 L C 2.855 179.772 176.870 0.078 0.000 1.077 277 L CA 1.576 56.427 54.840 0.018 0.000 0.747 277 L CB -0.430 41.660 42.059 0.052 0.000 0.896 277 L HN 0.355 nan 8.230 nan 0.000 0.432 278 Q N 0.078 119.917 119.800 0.064 0.000 2.124 278 Q HA -0.122 4.194 4.340 -0.040 0.000 0.202 278 Q C 2.143 178.201 176.000 0.098 0.000 0.977 278 Q CA 1.767 57.614 55.803 0.073 0.000 0.850 278 Q CB -0.638 28.120 28.738 0.034 0.000 0.901 278 Q HN 0.457 nan 8.270 nan 0.000 0.429 279 G N 0.023 108.870 108.800 0.078 0.000 2.404 279 G HA2 -0.201 3.735 3.960 -0.040 0.000 0.215 279 G HA3 -0.201 3.735 3.960 -0.040 0.000 0.215 279 G C 1.422 176.481 174.900 0.265 0.000 1.174 279 G CA 0.809 45.986 45.100 0.129 0.000 0.780 279 G HN 0.393 nan 8.290 nan 0.000 0.537 280 I N 0.484 121.165 120.570 0.185 0.000 2.226 280 I HA -0.145 4.001 4.170 -0.040 0.000 0.245 280 I C 2.630 178.883 176.117 0.227 0.000 1.100 280 I CA 1.452 62.870 61.300 0.197 0.000 1.374 280 I CB -0.211 37.834 38.000 0.074 0.000 1.057 280 I HN 0.287 nan 8.210 nan 0.000 0.413 281 E N 0.942 121.259 120.200 0.195 0.000 2.106 281 E HA -0.262 4.064 4.350 -0.040 0.000 0.192 281 E C 2.167 178.845 176.600 0.129 0.000 0.984 281 E CA 1.052 57.552 56.400 0.167 0.000 0.806 281 E CB -0.095 29.694 29.700 0.148 0.000 0.750 281 E HN 0.415 nan 8.360 nan 0.000 0.458 282 F N -0.209 119.738 119.950 -0.005 0.000 2.069 282 F HA -0.203 4.300 4.527 -0.041 0.000 0.298 282 F C 1.478 177.147 175.800 -0.218 0.000 1.113 282 F CA 1.885 59.794 58.000 -0.152 0.000 1.214 282 F CB -0.431 38.422 39.000 -0.246 0.000 0.978 282 F HN 0.088 nan 8.300 nan 0.000 0.474 283 W N 0.078 121.467 121.300 0.147 0.000 2.519 283 W HA -0.039 4.597 4.660 -0.040 0.000 0.266 283 W C 2.684 179.204 176.519 0.001 0.000 1.253 283 W CA 1.082 58.460 57.345 0.055 0.000 1.274 283 W CB -0.654 28.902 29.460 0.159 0.000 1.114 283 W HN -0.112 nan 8.180 nan 0.000 0.596 284 S N 0.318 116.127 115.700 0.182 0.000 2.383 284 S HA -0.181 4.265 4.470 -0.040 0.000 0.227 284 S C 1.576 176.191 174.600 0.024 0.000 1.026 284 S CA 1.372 59.644 58.200 0.118 0.000 0.981 284 S CB -0.390 62.884 63.200 0.123 0.000 0.818 284 S HN 0.265 nan 8.310 nan 0.000 0.472 285 N N 1.275 119.933 118.700 -0.069 0.000 2.142 285 N HA -0.029 4.687 4.740 -0.040 0.000 0.186 285 N C 1.655 177.073 175.510 -0.153 0.000 1.023 285 N CA 0.790 53.757 53.050 -0.138 0.000 0.852 285 N CB -0.680 37.677 38.487 -0.216 0.000 0.998 285 N HN 0.169 nan 8.380 nan 0.000 0.424 286 V N 0.302 120.086 119.914 -0.217 0.000 2.343 286 V HA -0.270 3.825 4.120 -0.040 0.000 0.247 286 V C 2.417 178.535 176.094 0.041 0.000 1.051 286 V CA 1.236 63.485 62.300 -0.085 0.000 1.036 286 V CB -0.630 31.121 31.823 -0.120 0.000 0.654 286 V HN 0.382 nan 8.190 nan 0.000 0.451 287 C N -0.110 119.236 119.300 0.077 0.000 2.425 287 C HA -0.148 4.287 4.460 -0.040 0.000 0.277 287 C C 2.533 177.523 174.990 -0.001 0.000 1.280 287 C CA 0.883 59.946 59.018 0.074 0.000 1.744 287 C CB -1.043 26.760 27.740 0.104 0.000 1.989 287 C HN 0.603 nan 8.230 nan 0.000 0.491 288 D N 0.529 120.912 120.400 -0.028 0.000 2.097 288 D HA -0.098 4.517 4.640 -0.040 0.000 0.195 288 D C 2.220 178.450 176.300 -0.116 0.000 0.989 288 D CA 1.132 55.096 54.000 -0.061 0.000 0.827 288 D CB -0.462 40.299 40.800 -0.065 0.000 0.966 288 D HN 0.465 nan 8.370 nan 0.000 0.456 289 E N 1.155 121.261 120.200 -0.157 0.000 2.038 289 E HA -0.090 4.236 4.350 -0.040 0.000 0.195 289 E C 0.932 177.305 176.600 -0.378 0.000 1.000 289 E CA 0.734 56.961 56.400 -0.288 0.000 0.803 289 E CB -0.268 29.229 29.700 -0.337 0.000 0.750 289 E HN 0.522 nan 8.360 nan 0.000 0.448 293 L N 1.841 122.946 121.223 -0.197 0.000 2.079 293 L HA -0.092 4.223 4.340 -0.040 0.000 0.210 293 L C 2.638 179.431 176.870 -0.128 0.000 1.081 293 L CA 1.815 56.541 54.840 -0.189 0.000 0.752 293 L CB -0.327 41.542 42.059 -0.316 0.000 0.896 293 L HN 0.069 nan 8.230 nan 0.000 0.433 294 A N 0.252 122.999 122.820 -0.122 0.000 1.902 294 A HA -0.179 4.117 4.320 -0.040 0.000 0.217 294 A C 2.195 179.764 177.584 -0.025 0.000 1.181 294 A CA 1.531 53.538 52.037 -0.050 0.000 0.623 294 A CB -0.646 18.340 19.000 -0.022 0.000 0.818 294 A HN 0.379 nan 8.150 nan 0.000 0.443 295 I N -0.732 119.815 120.570 -0.038 0.000 2.394 295 I HA -0.224 3.922 4.170 -0.040 0.000 0.251 295 I C 2.509 178.613 176.117 -0.022 0.000 1.136 295 I CA 1.633 62.918 61.300 -0.025 0.000 1.425 295 I CB -0.264 37.716 38.000 -0.032 0.000 1.079 295 I HN 0.541 nan 8.210 nan 0.000 0.425 296 E N 1.391 121.572 120.200 -0.031 0.000 2.072 296 E HA -0.201 4.125 4.350 -0.040 0.000 0.190 296 E C 2.323 178.917 176.600 -0.010 0.000 0.982 296 E CA 1.158 57.547 56.400 -0.018 0.000 0.803 296 E CB 0.005 29.695 29.700 -0.015 0.000 0.755 296 E HN 0.451 nan 8.360 nan 0.000 0.453 297 A N 0.411 123.227 122.820 -0.008 0.000 1.933 297 A HA -0.172 4.124 4.320 -0.040 0.000 0.218 297 A C 2.311 179.902 177.584 0.011 0.000 1.175 297 A CA 1.797 53.839 52.037 0.009 0.000 0.628 297 A CB -0.715 18.303 19.000 0.030 0.000 0.814 297 A HN 0.314 nan 8.150 nan 0.000 0.444 298 S N -0.552 115.153 115.700 0.008 0.000 2.345 298 S HA -0.162 4.284 4.470 -0.040 0.000 0.220 298 S C 1.915 176.517 174.600 0.003 0.000 1.031 298 S CA 1.506 59.711 58.200 0.008 0.000 0.996 298 S CB -0.358 62.846 63.200 0.007 0.000 0.882 298 S HN 0.670 nan 8.310 nan 0.000 0.445 299 E N 0.834 121.033 120.200 -0.002 0.000 2.153 299 E HA -0.093 4.232 4.350 -0.040 0.000 0.194 299 E C 2.274 178.872 176.600 -0.003 0.000 0.988 299 E CA 0.958 57.356 56.400 -0.003 0.000 0.811 299 E CB -0.254 29.442 29.700 -0.006 0.000 0.746 299 E HN 0.597 nan 8.360 nan 0.000 0.466 300 A N 1.552 124.369 122.820 -0.004 0.000 1.930 300 A HA -0.039 4.256 4.320 -0.040 0.000 0.217 300 A C 2.386 179.969 177.584 -0.002 0.000 1.175 300 A CA 1.476 53.510 52.037 -0.006 0.000 0.627 300 A CB -0.464 18.530 19.000 -0.009 0.000 0.815 300 A HN 0.283 nan 8.150 nan 0.000 0.443 301 A N 0.025 122.846 122.820 0.002 0.000 1.873 301 A HA -0.151 4.145 4.320 -0.040 0.000 0.215 301 A C 1.849 179.434 177.584 0.002 0.000 1.186 301 A CA 1.516 53.555 52.037 0.004 0.000 0.616 301 A CB -0.575 18.430 19.000 0.008 0.000 0.823 301 A HN 0.598 nan 8.150 nan 0.000 0.442 302 E N -0.431 119.770 120.200 0.002 0.000 2.333 302 E HA -0.188 4.138 4.350 -0.040 0.000 0.198 302 E C 1.525 178.125 176.600 -0.001 0.000 1.007 302 E CA 1.009 57.409 56.400 0.001 0.000 0.845 302 E CB -0.102 29.598 29.700 0.000 0.000 0.766 302 E HN 0.716 nan 8.360 nan 0.000 0.507 303 Q N -0.749 119.050 119.800 -0.002 0.000 2.247 303 Q HA 0.129 4.444 4.340 -0.040 0.000 0.204 303 Q C 0.524 176.522 176.000 -0.003 0.000 0.872 303 Q CA 0.220 56.021 55.803 -0.003 0.000 0.951 303 Q CB 1.159 29.894 28.738 -0.004 0.000 1.099 303 Q HN 0.323 nan 8.270 nan 0.000 0.501 304 G N 2.211 111.010 108.800 -0.002 0.000 2.198 304 G HA2 -0.317 3.619 3.960 -0.040 0.000 0.257 304 G HA3 -0.317 3.619 3.960 -0.040 0.000 0.257 304 G C -0.196 174.703 174.900 -0.003 0.000 1.042 304 G CA 0.652 45.751 45.100 -0.002 0.000 0.791 304 G HN 0.397 nan 8.290 nan 0.000 0.502 305 R N -2.007 118.490 120.500 -0.004 0.000 2.764 305 R HA 0.747 5.063 4.340 -0.040 0.000 0.270 305 R C -3.424 172.872 176.300 -0.008 0.000 1.014 305 R CA -2.230 53.866 56.100 -0.007 0.000 0.904 305 R CB 0.665 30.959 30.300 -0.011 0.000 1.236 305 R HN 0.039 nan 8.270 nan 0.000 0.466 306 P HA 0.200 nan 4.420 nan 0.000 0.276 306 P C -2.309 174.976 177.300 -0.025 0.000 1.230 306 P CA -1.146 61.947 63.100 -0.011 0.000 0.776 306 P CB 0.284 31.978 31.700 -0.011 0.000 0.888 307 P HA 0.026 nan 4.420 nan 0.000 0.271 307 P C 0.657 177.902 177.300 -0.092 0.000 1.216 307 P CA 0.047 63.124 63.100 -0.038 0.000 0.776 307 P CB 1.154 32.846 31.700 -0.013 0.000 0.881 308 E N 1.567 121.665 120.200 -0.170 0.000 2.110 308 E HA -0.167 4.159 4.350 -0.040 0.000 0.193 308 E C 0.048 176.296 176.600 -0.586 0.000 0.988 308 E CA 0.988 57.154 56.400 -0.391 0.000 0.804 308 E CB 0.130 29.522 29.700 -0.514 0.000 0.745 308 E HN 0.547 nan 8.360 nan 0.000 0.458 309 H N -0.663 118.397 119.070 -0.016 0.000 2.690 309 H HA 0.272 4.804 4.556 -0.040 0.000 0.368 309 H C -0.309 175.003 175.328 -0.027 0.000 1.150 309 H CA -0.266 55.772 56.048 -0.016 0.000 1.174 309 H CB 1.780 31.520 29.762 -0.037 0.000 1.684 309 H HN 0.061 nan 8.280 nan 0.000 0.538 310 T N -1.427 113.192 114.554 0.109 0.000 2.930 310 T HA 0.459 4.785 4.350 -0.040 0.000 0.290 310 T C 0.220 174.927 174.700 0.012 0.000 1.052 310 T CA -1.020 61.106 62.100 0.044 0.000 1.017 310 T CB 2.077 70.988 68.868 0.071 0.000 1.137 310 T HN 0.481 nan 8.240 nan 0.000 0.511 311 S N 0.223 115.831 115.700 -0.153 0.000 2.578 311 S HA 0.422 4.868 4.470 -0.040 0.000 0.283 311 S C 0.498 174.949 174.600 -0.249 0.000 1.195 311 S CA -0.845 57.169 58.200 -0.310 0.000 1.050 311 S CB 0.746 63.456 63.200 -0.815 0.000 1.012 311 S HN 0.644 nan 8.310 nan 0.000 0.511 312 K N 2.571 122.845 120.400 -0.210 0.000 2.374 312 K HA 0.196 4.491 4.320 -0.040 0.000 0.196 312 K C -0.319 176.172 176.600 -0.183 0.000 1.023 312 K CA -0.097 56.020 56.287 -0.285 0.000 1.103 312 K CB -0.871 31.189 32.500 -0.734 0.000 0.848 312 K HN 0.764 nan 8.250 nan 0.000 0.528 313 F N 0.190 120.022 119.950 -0.196 0.000 3.027 313 F HA -0.302 4.201 4.527 -0.040 0.000 0.276 313 F C 0.698 176.521 175.800 0.038 0.000 0.967 313 F CA 0.104 58.078 58.000 -0.044 0.000 0.929 313 F CB -2.865 36.127 39.000 -0.013 0.000 0.873 313 F HN 0.159 nan 8.300 nan 0.000 0.787 314 Y N -0.696 119.810 120.300 0.342 0.000 2.165 314 Y HA -0.244 4.282 4.550 -0.041 0.000 0.286 314 Y C 2.370 178.566 175.900 0.493 0.000 1.155 314 Y CA 0.957 59.303 58.100 0.409 0.000 1.164 314 Y CB -0.426 38.274 38.460 0.401 0.000 0.978 314 Y HN 0.432 nan 8.280 nan 0.000 0.513 315 A N 0.540 123.714 122.820 0.590 0.000 1.877 315 A HA -0.264 4.031 4.320 -0.040 0.000 0.216 315 A C 2.185 179.918 177.584 0.248 0.000 1.186 315 A CA 2.030 54.324 52.037 0.428 0.000 0.620 315 A CB -0.714 18.486 19.000 0.334 0.000 0.822 315 A HN 0.444 nan 8.150 nan 0.000 0.443 316 K N -0.621 119.934 120.400 0.259 0.000 2.103 316 K HA -0.117 4.179 4.320 -0.040 0.000 0.207 316 K C 1.956 178.635 176.600 0.131 0.000 1.048 316 K CA 1.543 57.940 56.287 0.183 0.000 0.930 316 K CB -0.539 32.090 32.500 0.215 0.000 0.716 316 K HN 0.381 nan 8.250 nan 0.000 0.444 317 G N 0.028 108.940 108.800 0.187 0.000 2.422 317 G HA2 -0.175 3.760 3.960 -0.040 0.000 0.218 317 G HA3 -0.175 3.760 3.960 -0.040 0.000 0.218 317 G C 1.470 176.436 174.900 0.111 0.000 1.140 317 G CA 0.695 45.881 45.100 0.144 0.000 0.775 317 G HN 0.425 nan 8.290 nan 0.000 0.545 318 A N 0.010 122.915 122.820 0.142 0.000 2.123 318 A HA 0.305 4.601 4.320 -0.040 0.000 0.214 318 A C 2.168 179.685 177.584 -0.113 0.000 1.152 318 A CA 0.705 52.814 52.037 0.119 0.000 0.728 318 A CB -0.222 18.670 19.000 -0.179 0.000 0.814 318 A HN 0.274 nan 8.150 nan 0.000 0.464 319 L N 0.836 121.953 121.223 -0.177 0.000 2.058 319 L HA -0.376 3.939 4.340 -0.040 0.000 0.226 319 L C 2.890 179.388 176.870 -0.620 0.000 1.089 319 L CA 2.871 57.504 54.840 -0.345 0.000 0.799 319 L CB -0.751 41.133 42.059 -0.292 0.000 0.900 319 L HN 0.761 nan 8.230 nan 0.000 0.442 320 Q N -2.838 116.520 119.800 -0.737 0.000 2.291 320 Q HA -0.222 4.094 4.340 -0.040 0.000 0.206 320 Q C 1.838 177.502 176.000 -0.560 0.000 0.976 320 Q CA 2.043 57.403 55.803 -0.738 0.000 0.875 320 Q CB -0.535 27.822 28.738 -0.635 0.000 0.927 320 Q HN 0.656 nan 8.270 nan 0.000 0.450 321 Y N 0.268 120.498 120.300 -0.117 0.000 2.441 321 Y HA 0.149 4.675 4.550 -0.041 0.000 0.288 321 Y C 2.082 177.883 175.900 -0.166 0.000 1.118 321 Y CA -0.159 57.900 58.100 -0.068 0.000 1.215 321 Y CB 0.206 38.713 38.460 0.078 0.000 1.118 321 Y HN -0.056 nan 8.280 nan 0.000 0.547 322 L N -0.628 120.512 121.223 -0.138 0.000 1.988 322 L HA -0.193 4.123 4.340 -0.040 0.000 0.207 322 L C 2.314 179.074 176.870 -0.183 0.000 1.071 322 L CA 0.960 55.659 54.840 -0.235 0.000 0.744 322 L CB -0.814 41.040 42.059 -0.341 0.000 0.893 322 L HN 0.065 nan 8.230 nan 0.000 0.433 323 V N 0.209 120.005 119.914 -0.196 0.000 2.278 323 V HA -0.228 3.868 4.120 -0.040 0.000 0.251 323 V C -0.187 175.812 176.094 -0.158 0.000 1.062 323 V CA 2.303 64.503 62.300 -0.165 0.000 1.038 323 V CB -1.711 30.023 31.823 -0.148 0.000 0.646 323 V HN 0.336 nan 8.190 nan 0.000 0.447 324 P HA -0.113 nan 4.420 nan 0.000 0.217 324 P C 1.796 179.039 177.300 -0.095 0.000 1.150 324 P CA 1.483 64.542 63.100 -0.067 0.000 0.832 324 P CB -0.052 31.649 31.700 0.003 0.000 0.787 325 I N -1.664 118.849 120.570 -0.095 0.000 2.252 325 I HA -0.210 3.935 4.170 -0.040 0.000 0.245 325 I C 2.214 178.249 176.117 -0.137 0.000 1.102 325 I CA 1.270 62.511 61.300 -0.098 0.000 1.385 325 I CB -0.560 37.382 38.000 -0.096 0.000 1.064 325 I HN -0.090 nan 8.210 nan 0.000 0.414 326 L N 0.176 121.301 121.223 -0.163 0.000 2.044 326 L HA -0.168 4.148 4.340 -0.040 0.000 0.205 326 L C 2.839 179.554 176.870 -0.259 0.000 1.075 326 L CA 1.924 56.655 54.840 -0.182 0.000 0.747 326 L CB -1.058 40.906 42.059 -0.157 0.000 0.903 326 L HN 0.373 nan 8.230 nan 0.000 0.435 327 T N -3.239 111.084 114.554 -0.385 0.000 2.833 327 T HA -0.259 4.066 4.350 -0.040 0.000 0.269 327 T C 1.762 176.159 174.700 -0.505 0.000 1.054 327 T CA 1.254 62.935 62.100 -0.699 0.000 1.135 327 T CB -0.250 67.738 68.868 -1.467 0.000 0.869 327 T HN 0.123 nan 8.240 nan 0.000 0.466 328 Q N 1.328 120.955 119.800 -0.288 0.000 2.172 328 Q HA 0.025 4.341 4.340 -0.040 0.000 0.200 328 Q C 2.236 178.117 176.000 -0.199 0.000 0.964 328 Q CA 1.588 57.293 55.803 -0.164 0.000 0.855 328 Q CB -0.956 27.742 28.738 -0.066 0.000 0.918 328 Q HN 0.569 nan 8.270 nan 0.000 0.444 329 T N 0.670 115.109 114.554 -0.191 0.000 2.995 329 T HA -0.004 4.322 4.350 -0.040 0.000 0.269 329 T C 1.472 176.052 174.700 -0.201 0.000 1.091 329 T CA 0.649 62.642 62.100 -0.179 0.000 1.128 329 T CB -0.086 68.685 68.868 -0.163 0.000 0.891 329 T HN 0.236 nan 8.240 nan 0.000 0.492 330 L N 1.647 122.738 121.223 -0.220 0.000 2.275 330 L HA -0.055 4.260 4.340 -0.040 0.000 0.215 330 L C 2.692 179.432 176.870 -0.217 0.000 1.119 330 L CA 1.230 55.953 54.840 -0.196 0.000 0.790 330 L CB -0.817 41.138 42.059 -0.173 0.000 0.919 330 L HN 0.415 nan 8.230 nan 0.000 0.443 331 T N -4.299 110.073 114.554 -0.304 0.000 3.169 331 T HA 0.029 4.354 4.350 -0.040 0.000 0.250 331 T C 1.044 175.547 174.700 -0.328 0.000 1.111 331 T CA -0.065 61.778 62.100 -0.429 0.000 1.010 331 T CB -0.017 68.397 68.868 -0.757 0.000 0.984 331 T HN 0.075 nan 8.240 nan 0.000 0.537 332 K N 2.693 122.956 120.400 -0.229 0.000 2.681 332 K HA 0.172 4.468 4.320 -0.040 0.000 0.211 332 K C 0.647 177.173 176.600 -0.123 0.000 1.075 332 K CA -0.203 55.984 56.287 -0.167 0.000 1.141 332 K CB 0.135 32.551 32.500 -0.141 0.000 0.896 332 K HN 0.663 nan 8.250 nan 0.000 0.470 333 Q N 0.771 120.504 119.800 -0.112 0.000 2.373 333 Q HA 0.090 4.406 4.340 -0.040 0.000 0.255 333 Q C -0.241 175.785 176.000 0.042 0.000 0.980 333 Q CA 0.024 55.807 55.803 -0.033 0.000 0.882 333 Q CB 0.971 29.720 28.738 0.019 0.000 1.249 333 Q HN 0.070 nan 8.270 nan 0.000 0.438 334 D N 0.931 121.356 120.400 0.042 0.000 2.382 334 D HA -0.064 4.552 4.640 -0.040 0.000 0.240 334 D C 0.555 176.936 176.300 0.136 0.000 1.146 334 D CA 0.013 54.053 54.000 0.067 0.000 0.897 334 D CB 1.181 42.001 40.800 0.033 0.000 1.197 334 D HN 0.706 nan 8.370 nan 0.000 0.432 335 E N 2.361 122.644 120.200 0.138 0.000 2.072 335 E HA -0.113 4.212 4.350 -0.040 0.000 0.190 335 E C 0.497 177.111 176.600 0.024 0.000 0.982 335 E CA 0.785 57.262 56.400 0.129 0.000 0.803 335 E CB -0.022 29.748 29.700 0.117 0.000 0.755 335 E HN 0.447 nan 8.360 nan 0.000 0.453 336 N N -0.277 118.437 118.700 0.023 0.000 2.366 336 N HA 0.019 4.735 4.740 -0.040 0.000 0.277 336 N C -0.369 175.142 175.510 0.001 0.000 1.275 336 N CA 0.012 53.062 53.050 0.001 0.000 0.964 336 N CB 0.620 39.111 38.487 0.007 0.000 1.167 336 N HN -0.167 nan 8.380 nan 0.000 0.568 337 D N -0.464 119.934 120.400 -0.003 0.000 2.370 337 D HA 0.075 4.690 4.640 -0.040 0.000 0.230 337 D C -0.665 175.640 176.300 0.010 0.000 1.143 337 D CA 0.240 54.241 54.000 0.001 0.000 0.834 337 D CB -0.294 40.504 40.800 -0.003 0.000 0.944 337 D HN 0.390 nan 8.370 nan 0.000 0.504 338 D N 0.870 121.278 120.400 0.015 0.000 2.941 338 D HA -0.076 4.540 4.640 -0.040 0.000 0.236 338 D C 0.356 176.673 176.300 0.029 0.000 1.147 338 D CA 0.172 54.185 54.000 0.022 0.000 0.975 338 D CB -0.104 40.711 40.800 0.024 0.000 1.162 338 D HN 0.126 nan 8.370 nan 0.000 0.444 339 D N 0.966 121.381 120.400 0.024 0.000 2.644 339 D HA -0.084 4.532 4.640 -0.040 0.000 0.252 339 D C 0.718 177.048 176.300 0.049 0.000 1.254 339 D CA 0.289 54.306 54.000 0.028 0.000 0.884 339 D CB 0.109 40.916 40.800 0.012 0.000 1.034 339 D HN 0.226 nan 8.370 nan 0.000 0.473 340 D N -1.684 118.750 120.400 0.058 0.000 2.539 340 D HA 0.019 4.634 4.640 -0.040 0.000 0.232 340 D C -0.343 176.013 176.300 0.093 0.000 1.256 340 D CA -0.399 53.640 54.000 0.065 0.000 0.810 340 D CB -0.213 40.609 40.800 0.037 0.000 1.090 340 D HN 0.130 nan 8.370 nan 0.000 0.519 341 D N 0.356 120.818 120.400 0.104 0.000 2.210 341 D HA 0.139 4.755 4.640 -0.040 0.000 0.249 341 D C -1.074 175.356 176.300 0.216 0.000 1.078 341 D CA -0.507 53.568 54.000 0.124 0.000 0.875 341 D CB 1.020 41.863 40.800 0.073 0.000 1.175 341 D HN 0.110 nan 8.370 nan 0.000 0.440 342 W N 6.061 127.352 121.300 -0.014 0.000 2.289 342 W HA 0.236 4.872 4.660 -0.040 0.000 0.342 342 W C -0.980 175.529 176.519 -0.016 0.000 0.958 342 W CA -0.822 56.513 57.345 -0.017 0.000 1.492 342 W CB 0.163 29.615 29.460 -0.014 0.000 1.336 342 W HN 0.471 nan 8.180 nan 0.000 0.371 343 N N 3.840 122.400 118.700 -0.234 0.000 2.518 343 N HA 0.498 5.214 4.740 -0.040 0.000 0.284 343 N C -2.288 172.949 175.510 -0.454 0.000 1.230 343 N CA -1.838 51.054 53.050 -0.263 0.000 0.941 343 N CB 0.480 38.882 38.487 -0.142 0.000 1.219 343 N HN -0.059 nan 8.380 nan 0.000 0.560 344 P HA -0.199 nan 4.420 nan 0.000 0.216 344 P C 1.121 178.230 177.300 -0.319 0.000 1.150 344 P CA 1.078 63.998 63.100 -0.300 0.000 0.843 344 P CB 0.001 31.591 31.700 -0.183 0.000 0.787 345 C N 0.029 119.167 119.300 -0.269 0.000 2.413 345 C HA -0.158 4.278 4.460 -0.040 0.000 0.276 345 C C 2.389 177.203 174.990 -0.293 0.000 1.236 345 C CA 1.336 60.210 59.018 -0.240 0.000 1.735 345 C CB -1.515 26.117 27.740 -0.180 0.000 2.031 345 C HN 0.164 nan 8.230 nan 0.000 0.474 346 K N 0.565 120.738 120.400 -0.378 0.000 2.103 346 K HA 0.011 4.306 4.320 -0.040 0.000 0.204 346 K C 2.325 178.546 176.600 -0.632 0.000 1.052 346 K CA 1.364 57.400 56.287 -0.419 0.000 0.945 346 K CB -0.327 31.972 32.500 -0.334 0.000 0.722 346 K HN 0.565 nan 8.250 nan 0.000 0.443 347 A N 1.750 123.971 122.820 -0.999 0.000 1.898 347 A HA -0.099 4.196 4.320 -0.040 0.000 0.216 347 A C 2.413 179.819 177.584 -0.298 0.000 1.181 347 A CA 1.770 53.304 52.037 -0.838 0.000 0.620 347 A CB -0.707 17.816 19.000 -0.796 0.000 0.819 347 A HN 0.308 nan 8.150 nan 0.000 0.442 348 A N -0.373 122.284 122.820 -0.270 0.000 1.908 348 A HA 0.076 4.371 4.320 -0.040 0.000 0.218 348 A C 2.436 179.945 177.584 -0.125 0.000 1.181 348 A CA 2.058 53.998 52.037 -0.161 0.000 0.627 348 A CB -1.471 17.424 19.000 -0.175 0.000 0.818 348 A HN 0.756 nan 8.150 nan 0.000 0.445 349 G N -0.587 108.120 108.800 -0.155 0.000 2.446 349 G HA2 -0.147 3.788 3.960 -0.040 0.000 0.217 349 G HA3 -0.147 3.788 3.960 -0.040 0.000 0.217 349 G C 1.529 176.406 174.900 -0.039 0.000 1.168 349 G CA 1.316 46.348 45.100 -0.114 0.000 0.771 349 G HN 0.333 nan 8.290 nan 0.000 0.551 350 V N 0.187 120.094 119.914 -0.012 0.000 2.295 350 V HA -0.222 3.874 4.120 -0.040 0.000 0.246 350 V C 2.968 179.112 176.094 0.084 0.000 1.049 350 V CA 1.740 64.094 62.300 0.089 0.000 1.024 350 V CB -0.707 31.250 31.823 0.223 0.000 0.648 350 V HN 0.595 nan 8.190 nan 0.000 0.447 351 C N -0.599 118.738 119.300 0.062 0.000 2.413 351 C HA -0.048 4.387 4.460 -0.040 0.000 0.276 351 C C 1.761 176.782 174.990 0.052 0.000 1.248 351 C CA 0.110 59.172 59.018 0.072 0.000 1.742 351 C CB -1.042 26.738 27.740 0.067 0.000 2.017 351 C HN 0.431 nan 8.230 nan 0.000 0.481 355 L N 0.633 121.899 121.223 0.072 0.000 2.079 355 L HA -0.080 4.236 4.340 -0.040 0.000 0.210 355 L C 2.290 179.196 176.870 0.060 0.000 1.081 355 L CA 2.300 57.182 54.840 0.071 0.000 0.752 355 L CB -0.331 41.759 42.059 0.053 0.000 0.896 355 L HN 0.172 nan 8.230 nan 0.000 0.433 356 S N -1.438 114.292 115.700 0.050 0.000 2.371 356 S HA -0.149 4.297 4.470 -0.040 0.000 0.224 356 S C 1.818 176.441 174.600 0.038 0.000 1.029 356 S CA 1.508 59.732 58.200 0.040 0.000 0.978 356 S CB -0.441 62.775 63.200 0.027 0.000 0.833 356 S HN 0.760 nan 8.310 nan 0.000 0.466 357 T N -1.590 112.987 114.554 0.039 0.000 3.055 357 T HA -0.010 4.316 4.350 -0.040 0.000 0.265 357 T C 1.932 176.655 174.700 0.038 0.000 1.111 357 T CA 0.910 63.029 62.100 0.032 0.000 1.118 357 T CB -0.697 68.188 68.868 0.028 0.000 0.909 357 T HN 0.450 nan 8.240 nan 0.000 0.501 358 C N 0.216 119.547 119.300 0.051 0.000 2.522 358 C HA 0.222 4.658 4.460 -0.040 0.000 0.280 358 C C 2.720 177.759 174.990 0.082 0.000 1.303 358 C CA 0.260 59.314 59.018 0.060 0.000 1.709 358 C CB -1.141 26.642 27.740 0.073 0.000 2.071 358 C HN 0.726 nan 8.230 nan 0.000 0.492 359 C N 0.677 120.029 119.300 0.087 0.000 2.799 359 C HA 0.237 4.673 4.460 -0.040 0.000 0.267 359 C C 1.105 176.140 174.990 0.076 0.000 1.257 359 C CA -0.107 58.971 59.018 0.100 0.000 1.702 359 C CB -1.862 25.941 27.740 0.106 0.000 1.934 359 C HN 0.787 nan 8.230 nan 0.000 0.594 360 E N 0.791 121.025 120.200 0.057 0.000 3.500 360 E HA -0.330 3.996 4.350 -0.040 0.000 0.337 360 E C 0.498 177.119 176.600 0.035 0.000 1.533 360 E CA 1.463 57.886 56.400 0.039 0.000 1.949 360 E CB -0.991 28.730 29.700 0.036 0.000 1.853 360 E HN 0.395 nan 8.360 nan 0.000 0.459 361 D N 0.922 121.337 120.400 0.025 0.000 2.286 361 D HA -0.213 4.403 4.640 -0.040 0.000 0.195 361 D C 1.345 177.658 176.300 0.022 0.000 1.012 361 D CA 1.948 55.959 54.000 0.017 0.000 0.901 361 D CB -0.473 40.333 40.800 0.010 0.000 0.903 361 D HN 0.300 nan 8.370 nan 0.000 0.451 362 D N 0.329 120.753 120.400 0.040 0.000 2.178 362 D HA -0.109 4.507 4.640 -0.040 0.000 0.202 362 D C 2.226 178.589 176.300 0.106 0.000 0.974 362 D CA 0.154 54.189 54.000 0.058 0.000 0.841 362 D CB -0.147 40.703 40.800 0.083 0.000 0.953 362 D HN 0.258 nan 8.370 nan 0.000 0.478 363 I N 1.105 121.739 120.570 0.106 0.000 2.361 363 I HA -0.220 3.925 4.170 -0.040 0.000 0.251 363 I C 2.125 178.303 176.117 0.100 0.000 1.133 363 I CA 0.823 62.200 61.300 0.128 0.000 1.413 363 I CB -0.075 37.970 38.000 0.075 0.000 1.073 363 I HN -0.233 nan 8.210 nan 0.000 0.424 364 V N 1.981 121.924 119.914 0.049 0.000 2.287 364 V HA -0.203 3.893 4.120 -0.040 0.000 0.248 364 V C -0.027 176.081 176.094 0.023 0.000 1.053 364 V CA 2.427 64.748 62.300 0.036 0.000 1.027 364 V CB -2.194 29.640 31.823 0.018 0.000 0.646 364 V HN 0.339 nan 8.190 nan 0.000 0.447 365 P HA -0.144 nan 4.420 nan 0.000 0.218 365 P C 1.477 178.690 177.300 -0.144 0.000 1.148 365 P CA 1.402 64.426 63.100 -0.127 0.000 0.822 365 P CB -0.125 31.431 31.700 -0.241 0.000 0.784 366 H N -1.868 117.213 119.070 0.019 0.000 2.512 366 H HA 0.100 4.632 4.556 -0.040 0.000 0.279 366 H C 1.738 177.091 175.328 0.042 0.000 0.999 366 H CA 0.907 56.963 56.048 0.014 0.000 1.283 366 H CB -0.190 29.561 29.762 -0.018 0.000 1.421 366 H HN 0.036 nan 8.280 nan 0.000 0.554 367 V N 0.577 120.590 119.914 0.165 0.000 2.795 367 V HA -0.087 4.009 4.120 -0.040 0.000 0.243 367 V C 2.667 178.892 176.094 0.218 0.000 1.069 367 V CA 0.378 62.776 62.300 0.162 0.000 1.089 367 V CB -0.255 31.640 31.823 0.121 0.000 0.756 367 V HN 0.178 nan 8.190 nan 0.000 0.471 368 L N 0.307 121.634 121.223 0.173 0.000 2.010 368 L HA -0.212 4.103 4.340 -0.040 0.000 0.219 368 L C 0.054 177.025 176.870 0.169 0.000 1.077 368 L CA 2.353 57.300 54.840 0.177 0.000 0.773 368 L CB -1.701 40.430 42.059 0.120 0.000 0.892 368 L HN 0.352 nan 8.230 nan 0.000 0.436 369 P HA -0.261 nan 4.420 nan 0.000 0.215 369 P C 1.545 178.941 177.300 0.160 0.000 1.157 369 P CA 1.614 64.787 63.100 0.121 0.000 0.874 369 P CB -0.125 31.643 31.700 0.113 0.000 0.790 370 F N -0.115 119.898 119.950 0.106 0.000 2.134 370 F HA -0.178 4.325 4.527 -0.040 0.000 0.299 370 F C 2.023 177.939 175.800 0.193 0.000 1.097 370 F CA 1.428 59.535 58.000 0.178 0.000 1.264 370 F CB -0.643 38.470 39.000 0.188 0.000 1.001 370 F HN -0.230 nan 8.300 nan 0.000 0.479 371 I N 0.277 121.065 120.570 0.363 0.000 2.113 371 I HA -0.309 3.836 4.170 -0.040 0.000 0.238 371 I C 2.325 178.479 176.117 0.062 0.000 1.070 371 I CA 1.209 62.658 61.300 0.247 0.000 1.332 371 I CB -0.595 37.591 38.000 0.310 0.000 1.044 371 I HN -0.020 nan 8.210 nan 0.000 0.402 372 K N 0.687 121.114 120.400 0.045 0.000 2.211 372 K HA -0.225 4.070 4.320 -0.040 0.000 0.204 372 K C 1.875 178.418 176.600 -0.094 0.000 1.047 372 K CA 1.300 57.574 56.287 -0.021 0.000 0.935 372 K CB -0.430 32.066 32.500 -0.008 0.000 0.728 372 K HN 0.469 nan 8.250 nan 0.000 0.452 373 E N -0.319 119.780 120.200 -0.168 0.000 2.112 373 E HA -0.130 4.196 4.350 -0.040 0.000 0.190 373 E C 1.128 177.421 176.600 -0.512 0.000 0.979 373 E CA 0.741 56.927 56.400 -0.357 0.000 0.814 373 E CB 0.219 29.629 29.700 -0.484 0.000 0.762 373 E HN 0.384 nan 8.360 nan 0.000 0.460 374 H N -0.818 118.108 119.070 -0.240 0.000 2.705 374 H HA 0.053 4.585 4.556 -0.040 0.000 0.269 374 H C 1.769 177.038 175.328 -0.098 0.000 0.998 374 H CA 0.002 55.922 56.048 -0.213 0.000 1.193 374 H CB 0.562 30.102 29.762 -0.370 0.000 1.485 374 H HN 0.200 nan 8.280 nan 0.000 0.521 375 I N 2.363 122.941 120.570 0.013 0.000 2.399 375 I HA -0.245 3.900 4.170 -0.040 0.000 0.254 375 I C 1.339 177.470 176.117 0.023 0.000 1.146 375 I CA 1.650 62.965 61.300 0.026 0.000 1.412 375 I CB -0.002 37.989 38.000 -0.015 0.000 1.076 375 I HN 0.130 nan 8.210 nan 0.000 0.432 376 K N 0.004 120.405 120.400 0.001 0.000 3.045 376 K HA 0.229 4.525 4.320 -0.040 0.000 0.211 376 K C 0.062 176.667 176.600 0.009 0.000 1.141 376 K CA -0.398 55.891 56.287 0.003 0.000 1.036 376 K CB -0.389 32.100 32.500 -0.018 0.000 0.851 376 K HN 0.096 nan 8.250 nan 0.000 0.462 377 N N 2.217 120.943 118.700 0.043 0.000 2.499 377 N HA 0.163 4.878 4.740 -0.040 0.000 0.281 377 N C -1.887 173.658 175.510 0.058 0.000 1.098 377 N CA -1.854 51.224 53.050 0.047 0.000 0.979 377 N CB 1.670 40.232 38.487 0.125 0.000 1.121 377 N HN -0.092 nan 8.380 nan 0.000 0.466 378 P HA -0.078 nan 4.420 nan 0.000 0.219 378 P C -0.372 176.980 177.300 0.085 0.000 1.146 378 P CA 1.023 64.153 63.100 0.050 0.000 0.808 378 P CB 0.133 31.846 31.700 0.021 0.000 0.779 379 D N -0.342 120.094 120.400 0.060 0.000 2.325 379 D HA -0.044 4.572 4.640 -0.040 0.000 0.251 379 D C 1.209 177.567 176.300 0.096 0.000 1.196 379 D CA -0.610 53.422 54.000 0.052 0.000 0.866 379 D CB 0.157 40.959 40.800 0.004 0.000 1.101 379 D HN 0.173 nan 8.370 nan 0.000 0.476 380 W N 4.935 126.282 121.300 0.077 0.000 2.350 380 W HA -0.165 4.470 4.660 -0.041 0.000 0.289 380 W C 1.104 177.661 176.519 0.064 0.000 1.215 380 W CA 0.124 57.507 57.345 0.063 0.000 1.236 380 W CB -0.673 28.811 29.460 0.039 0.000 1.130 380 W HN 0.372 nan 8.180 nan 0.000 0.541 381 R N -0.348 119.718 120.500 -0.724 0.000 2.120 381 R HA -0.177 4.138 4.340 -0.040 0.000 0.234 381 R C 2.141 178.238 176.300 -0.337 0.000 1.123 381 R CA 2.073 57.734 56.100 -0.731 0.000 0.975 381 R CB -0.728 29.017 30.300 -0.924 0.000 0.866 381 R HN 0.210 nan 8.270 nan 0.000 0.446 382 Y N -0.393 119.761 120.300 -0.244 0.000 2.347 382 Y HA 0.030 4.556 4.550 -0.040 0.000 0.294 382 Y C 2.469 178.320 175.900 -0.082 0.000 1.117 382 Y CA 0.723 58.684 58.100 -0.231 0.000 1.184 382 Y CB -0.034 38.197 38.460 -0.383 0.000 1.047 382 Y HN -0.099 nan 8.280 nan 0.000 0.546 383 R N 0.532 121.121 120.500 0.149 0.000 2.081 383 R HA -0.196 4.120 4.340 -0.040 0.000 0.235 383 R C 1.810 178.204 176.300 0.157 0.000 1.131 383 R CA 2.076 58.267 56.100 0.152 0.000 0.960 383 R CB -0.354 30.044 30.300 0.164 0.000 0.856 383 R HN 0.407 nan 8.270 nan 0.000 0.436 384 D N -0.465 120.037 120.400 0.170 0.000 2.097 384 D HA -0.127 4.489 4.640 -0.040 0.000 0.197 384 D C 1.756 178.144 176.300 0.147 0.000 0.984 384 D CA 1.485 55.591 54.000 0.177 0.000 0.826 384 D CB -0.038 40.904 40.800 0.238 0.000 0.973 384 D HN 0.325 nan 8.370 nan 0.000 0.460 385 A N 0.455 123.338 122.820 0.104 0.000 1.940 385 A HA -0.016 4.279 4.320 -0.040 0.000 0.219 385 A C 2.371 180.155 177.584 0.334 0.000 1.176 385 A CA 2.093 54.218 52.037 0.147 0.000 0.631 385 A CB -1.084 17.978 19.000 0.102 0.000 0.814 385 A HN 0.381 nan 8.150 nan 0.000 0.446 386 A N -0.465 122.557 122.820 0.337 0.000 1.898 386 A HA 0.218 4.514 4.320 -0.040 0.000 0.216 386 A C 1.442 179.218 177.584 0.319 0.000 1.181 386 A CA 1.240 53.498 52.037 0.367 0.000 0.620 386 A CB -0.904 18.210 19.000 0.189 0.000 0.819 386 A HN 0.331 nan 8.150 nan 0.000 0.442 390 F N 2.268 122.331 119.950 0.189 0.000 2.171 390 F HA 0.125 4.627 4.527 -0.040 0.000 0.300 390 F C 2.151 178.033 175.800 0.137 0.000 1.090 390 F CA 2.435 60.525 58.000 0.149 0.000 1.293 390 F CB -0.306 38.773 39.000 0.131 0.000 1.013 390 F HN 0.239 nan 8.300 nan 0.000 0.486 391 G N -1.305 107.635 108.800 0.233 0.000 2.448 391 G HA2 -0.172 3.764 3.960 -0.040 0.000 0.218 391 G HA3 -0.172 3.764 3.960 -0.040 0.000 0.218 391 G C 1.756 176.714 174.900 0.098 0.000 1.135 391 G CA 0.804 45.962 45.100 0.096 0.000 0.784 391 G HN 0.391 nan 8.290 nan 0.000 0.543 392 S N 0.396 116.245 115.700 0.249 0.000 2.447 392 S HA -0.046 4.399 4.470 -0.040 0.000 0.233 392 S C 2.007 176.642 174.600 0.058 0.000 1.006 392 S CA 0.985 59.311 58.200 0.209 0.000 0.957 392 S CB -0.172 63.126 63.200 0.164 0.000 0.773 392 S HN 0.675 nan 8.310 nan 0.000 0.507 393 I N -1.957 118.586 120.570 -0.044 0.000 3.928 393 I HA 0.279 4.424 4.170 -0.040 0.000 0.335 393 I C 1.009 177.040 176.117 -0.142 0.000 1.325 393 I CA 0.150 61.403 61.300 -0.079 0.000 1.107 393 I CB -0.213 37.738 38.000 -0.081 0.000 1.014 393 I HN 0.080 nan 8.210 nan 0.000 0.400 394 L N 1.255 122.366 121.223 -0.188 0.000 2.376 394 L HA 0.123 4.439 4.340 -0.040 0.000 0.219 394 L C 1.044 177.847 176.870 -0.111 0.000 1.133 394 L CA 0.870 55.592 54.840 -0.197 0.000 0.816 394 L CB -0.191 41.721 42.059 -0.244 0.000 0.933 394 L HN 0.427 nan 8.230 nan 0.000 0.449 395 E N -0.379 119.779 120.200 -0.070 0.000 2.145 395 E HA 0.439 4.765 4.350 -0.040 0.000 0.270 395 E C 0.382 176.972 176.600 -0.017 0.000 0.906 395 E CA 0.353 56.730 56.400 -0.038 0.000 0.761 395 E CB 1.199 30.886 29.700 -0.023 0.000 1.116 395 E HN 0.145 nan 8.360 nan 0.000 0.408 396 G N 4.709 113.500 108.800 -0.013 0.000 3.426 396 G HA2 -0.154 3.782 3.960 -0.040 0.000 0.196 396 G HA3 -0.154 3.782 3.960 -0.040 0.000 0.196 396 G C -2.269 172.631 174.900 -0.000 0.000 1.763 396 G CA -0.288 44.812 45.100 0.001 0.000 1.210 396 G HN 0.568 nan 8.290 nan 0.000 0.472 397 P HA 0.404 nan 4.420 nan 0.000 0.271 397 P C -0.224 177.071 177.300 -0.009 0.000 1.244 397 P CA 0.034 63.130 63.100 -0.006 0.000 0.793 397 P CB 0.493 32.183 31.700 -0.017 0.000 0.984 398 E N 2.259 122.456 120.200 -0.004 0.000 2.376 398 E HA 0.029 4.355 4.350 -0.040 0.000 0.266 398 E C -1.738 174.858 176.600 -0.007 0.000 1.009 398 E CA -1.436 54.962 56.400 -0.003 0.000 0.902 398 E CB -0.269 29.432 29.700 0.001 0.000 0.972 398 E HN 0.250 nan 8.360 nan 0.000 0.439 399 P HA -0.139 nan 4.420 nan 0.000 0.216 399 P C 0.107 177.407 177.300 0.001 0.000 1.153 399 P CA 1.375 64.470 63.100 -0.008 0.000 0.858 399 P CB 0.174 31.870 31.700 -0.007 0.000 0.789 400 N N -1.066 117.636 118.700 0.003 0.000 2.443 400 N HA -0.168 4.547 4.740 -0.040 0.000 0.184 400 N C 1.679 177.196 175.510 0.012 0.000 1.037 400 N CA 0.761 53.816 53.050 0.008 0.000 0.896 400 N CB -0.562 37.929 38.487 0.006 0.000 0.959 400 N HN 0.344 nan 8.380 nan 0.000 0.442 401 Q N -0.187 119.618 119.800 0.010 0.000 2.402 401 Q HA 0.162 4.478 4.340 -0.040 0.000 0.206 401 Q C 1.341 177.355 176.000 0.023 0.000 0.919 401 Q CA 0.238 56.050 55.803 0.014 0.000 0.923 401 Q CB 0.327 29.070 28.738 0.008 0.000 1.048 401 Q HN 0.366 nan 8.270 nan 0.000 0.515 402 L N -0.240 120.992 121.223 0.015 0.000 2.253 402 L HA 0.029 4.344 4.340 -0.040 0.000 0.205 402 L C 2.139 179.044 176.870 0.059 0.000 1.078 402 L CA 0.457 55.308 54.840 0.019 0.000 0.805 402 L CB -0.158 41.882 42.059 -0.032 0.000 0.963 402 L HN 0.007 nan 8.230 nan 0.000 0.459 403 K N 0.549 120.974 120.400 0.041 0.000 2.034 403 K HA -0.190 4.106 4.320 -0.040 0.000 0.214 403 K C -0.539 176.100 176.600 0.066 0.000 1.051 403 K CA 1.978 58.295 56.287 0.050 0.000 0.931 403 K CB -1.254 31.265 32.500 0.031 0.000 0.715 403 K HN 0.291 nan 8.250 nan 0.000 0.446 404 P HA -0.165 nan 4.420 nan 0.000 0.218 404 P C 1.328 178.676 177.300 0.078 0.000 1.149 404 P CA 1.366 64.499 63.100 0.055 0.000 0.817 404 P CB -0.045 31.680 31.700 0.042 0.000 0.785 405 L N -0.802 120.495 121.223 0.124 0.000 2.046 405 L HA -0.130 4.186 4.340 -0.040 0.000 0.208 405 L C 2.761 179.764 176.870 0.222 0.000 1.077 405 L CA 1.255 56.216 54.840 0.201 0.000 0.747 405 L CB -1.249 41.009 42.059 0.332 0.000 0.896 405 L HN -0.166 nan 8.230 nan 0.000 0.432 406 V N 0.308 120.381 119.914 0.265 0.000 2.261 406 V HA -0.304 3.791 4.120 -0.040 0.000 0.246 406 V C 2.359 178.502 176.094 0.083 0.000 1.047 406 V CA 1.969 64.408 62.300 0.232 0.000 1.015 406 V CB -0.407 31.524 31.823 0.180 0.000 0.642 406 V HN 0.310 nan 8.190 nan 0.000 0.446 407 I N 0.024 120.632 120.570 0.063 0.000 2.208 407 I HA -0.343 3.802 4.170 -0.040 0.000 0.245 407 I C 2.687 178.808 176.117 0.006 0.000 1.097 407 I CA 2.172 63.490 61.300 0.030 0.000 1.363 407 I CB -0.459 37.559 38.000 0.030 0.000 1.051 407 I HN 0.438 nan 8.210 nan 0.000 0.413 408 Q N 1.256 121.059 119.800 0.005 0.000 2.291 408 Q HA -0.047 4.269 4.340 -0.040 0.000 0.205 408 Q C 1.004 176.964 176.000 -0.067 0.000 0.970 408 Q CA 0.925 56.716 55.803 -0.021 0.000 0.876 408 Q CB 0.213 28.946 28.738 -0.008 0.000 0.935 408 Q HN 0.532 nan 8.270 nan 0.000 0.455 412 T N 0.843 115.365 114.554 -0.054 0.000 2.777 412 T HA -0.011 4.315 4.350 -0.040 0.000 0.266 412 T C 1.770 176.447 174.700 -0.038 0.000 1.040 412 T CA 1.289 63.359 62.100 -0.050 0.000 1.141 412 T CB -0.392 68.433 68.868 -0.073 0.000 0.868 412 T HN 0.037 nan 8.240 nan 0.000 0.444 413 L N 0.556 121.749 121.223 -0.050 0.000 1.989 413 L HA -0.078 4.237 4.340 -0.040 0.000 0.211 413 L C 2.536 179.402 176.870 -0.006 0.000 1.071 413 L CA 1.413 56.241 54.840 -0.020 0.000 0.749 413 L CB -0.714 41.335 42.059 -0.017 0.000 0.890 413 L HN 0.251 nan 8.230 nan 0.000 0.431 414 I N -0.295 120.264 120.570 -0.018 0.000 2.264 414 I HA -0.294 3.851 4.170 -0.040 0.000 0.248 414 I C 2.434 178.543 176.117 -0.014 0.000 1.111 414 I CA 1.431 62.720 61.300 -0.019 0.000 1.382 414 I CB -0.377 37.603 38.000 -0.034 0.000 1.060 414 I HN 0.356 nan 8.210 nan 0.000 0.418 415 E N 0.631 120.823 120.200 -0.014 0.000 2.072 415 E HA -0.045 4.281 4.350 -0.040 0.000 0.190 415 E C 1.153 177.755 176.600 0.003 0.000 0.982 415 E CA 0.424 56.820 56.400 -0.008 0.000 0.803 415 E CB 0.081 29.776 29.700 -0.010 0.000 0.755 415 E HN 0.365 nan 8.360 nan 0.000 0.453 419 D N 1.390 121.798 120.400 0.014 0.000 2.423 419 D HA 0.014 4.630 4.640 -0.040 0.000 0.238 419 D C -1.577 174.725 176.300 0.004 0.000 1.142 419 D CA -1.235 52.777 54.000 0.019 0.000 0.884 419 D CB 1.210 42.033 40.800 0.038 0.000 1.199 419 D HN -0.149 nan 8.370 nan 0.000 0.438 420 P HA -0.087 nan 4.420 nan 0.000 0.216 420 P C 0.269 177.535 177.300 -0.057 0.000 1.150 420 P CA 0.752 63.841 63.100 -0.019 0.000 0.837 420 P CB 0.173 31.870 31.700 -0.005 0.000 0.786 421 S N -1.041 114.621 115.700 -0.062 0.000 2.523 421 S HA 0.119 4.565 4.470 -0.040 0.000 0.275 421 S C 1.328 175.859 174.600 -0.115 0.000 1.281 421 S CA -0.644 57.463 58.200 -0.155 0.000 1.050 421 S CB 0.312 63.404 63.200 -0.180 0.000 0.937 421 S HN -0.227 nan 8.310 nan 0.000 0.492 422 V N 6.188 126.009 119.914 -0.155 0.000 2.343 422 V HA -0.120 3.975 4.120 -0.040 0.000 0.247 422 V C 2.364 178.416 176.094 -0.071 0.000 1.051 422 V CA 1.799 64.041 62.300 -0.097 0.000 1.036 422 V CB -0.944 30.817 31.823 -0.104 0.000 0.654 422 V HN 0.821 nan 8.190 nan 0.000 0.451 423 V N -0.008 119.833 119.914 -0.122 0.000 2.287 423 V HA -0.241 3.855 4.120 -0.040 0.000 0.248 423 V C 2.472 178.599 176.094 0.054 0.000 1.053 423 V CA 2.043 64.322 62.300 -0.036 0.000 1.027 423 V CB -0.617 31.177 31.823 -0.049 0.000 0.646 423 V HN 0.423 nan 8.190 nan 0.000 0.447 424 V N -0.239 119.718 119.914 0.071 0.000 2.343 424 V HA -0.232 3.863 4.120 -0.040 0.000 0.247 424 V C 2.620 178.768 176.094 0.090 0.000 1.051 424 V CA 1.935 64.306 62.300 0.118 0.000 1.036 424 V CB -0.781 31.122 31.823 0.132 0.000 0.654 424 V HN 0.475 nan 8.190 nan 0.000 0.451 425 R N -0.066 120.466 120.500 0.052 0.000 2.070 425 R HA -0.160 4.156 4.340 -0.040 0.000 0.233 425 R C 2.133 178.477 176.300 0.072 0.000 1.137 425 R CA 1.821 57.952 56.100 0.051 0.000 0.945 425 R CB -0.574 29.739 30.300 0.023 0.000 0.845 425 R HN 0.519 nan 8.270 nan 0.000 0.430 426 D N -0.051 120.388 120.400 0.065 0.000 2.104 426 D HA -0.116 4.500 4.640 -0.040 0.000 0.194 426 D C 1.859 178.247 176.300 0.146 0.000 0.994 426 D CA 1.584 55.637 54.000 0.087 0.000 0.830 426 D CB -0.386 40.447 40.800 0.056 0.000 0.959 426 D HN 0.186 nan 8.370 nan 0.000 0.452 427 T N 0.409 115.047 114.554 0.139 0.000 2.759 427 T HA -0.117 4.209 4.350 -0.040 0.000 0.269 427 T C 1.996 176.870 174.700 0.290 0.000 1.042 427 T CA 1.669 63.889 62.100 0.199 0.000 1.140 427 T CB -0.446 68.511 68.868 0.149 0.000 0.864 427 T HN 0.164 nan 8.240 nan 0.000 0.455 428 T N 1.919 116.594 114.554 0.202 0.000 2.777 428 T HA 0.018 4.344 4.350 -0.040 0.000 0.266 428 T C 2.427 177.226 174.700 0.165 0.000 1.040 428 T CA 1.060 63.266 62.100 0.177 0.000 1.141 428 T CB -0.513 68.424 68.868 0.114 0.000 0.868 428 T HN 0.438 nan 8.240 nan 0.000 0.444 429 A N 0.428 123.339 122.820 0.153 0.000 1.972 429 A HA -0.110 4.186 4.320 -0.040 0.000 0.219 429 A C 2.021 179.694 177.584 0.149 0.000 1.169 429 A CA 1.431 53.541 52.037 0.122 0.000 0.635 429 A CB -1.055 18.010 19.000 0.108 0.000 0.810 429 A HN 0.692 nan 8.150 nan 0.000 0.446 430 W N 1.126 122.458 121.300 0.053 0.000 2.354 430 W HA -0.156 4.479 4.660 -0.041 0.000 0.315 430 W C 2.279 178.837 176.519 0.065 0.000 1.206 430 W CA 2.536 59.914 57.345 0.055 0.000 1.290 430 W CB -0.683 28.812 29.460 0.058 0.000 1.152 430 W HN 0.258 nan 8.180 nan 0.000 0.489 431 T N 0.404 115.033 114.554 0.125 0.000 2.746 431 T HA -0.206 4.119 4.350 -0.040 0.000 0.267 431 T C 1.844 176.505 174.700 -0.067 0.000 1.039 431 T CA 1.980 64.064 62.100 -0.027 0.000 1.142 431 T CB -0.802 68.219 68.868 0.256 0.000 0.866 431 T HN -0.002 nan 8.240 nan 0.000 0.444 432 V N 1.409 121.327 119.914 0.007 0.000 2.407 432 V HA -0.100 3.995 4.120 -0.040 0.000 0.248 432 V C 2.848 178.902 176.094 -0.067 0.000 1.055 432 V CA 1.907 64.207 62.300 -0.001 0.000 1.049 432 V CB -1.345 30.488 31.823 0.018 0.000 0.662 432 V HN 0.595 nan 8.190 nan 0.000 0.455 433 G N -0.036 108.696 108.800 -0.114 0.000 2.440 433 G HA2 -0.234 3.701 3.960 -0.040 0.000 0.218 433 G HA3 -0.234 3.701 3.960 -0.040 0.000 0.218 433 G C 1.703 176.464 174.900 -0.232 0.000 1.154 433 G CA 0.489 45.498 45.100 -0.152 0.000 0.767 433 G HN 0.347 nan 8.290 nan 0.000 0.552 434 R N 0.029 120.286 120.500 -0.404 0.000 2.096 434 R HA 0.021 4.337 4.340 -0.040 0.000 0.235 434 R C 2.545 178.712 176.300 -0.221 0.000 1.127 434 R CA 0.814 56.665 56.100 -0.414 0.000 0.968 434 R CB -0.586 29.325 30.300 -0.648 0.000 0.861 434 R HN 0.446 nan 8.270 nan 0.000 0.440 435 I N -0.266 120.216 120.570 -0.147 0.000 2.162 435 I HA -0.293 3.853 4.170 -0.040 0.000 0.238 435 I C 2.569 178.655 176.117 -0.051 0.000 1.076 435 I CA 0.976 62.238 61.300 -0.064 0.000 1.353 435 I CB -0.436 37.570 38.000 0.010 0.000 1.063 435 I HN 0.142 nan 8.210 nan 0.000 0.408 436 C N 0.800 120.073 119.300 -0.046 0.000 2.409 436 C HA -0.180 4.256 4.460 -0.040 0.000 0.284 436 C C 2.726 177.692 174.990 -0.040 0.000 1.354 436 C CA 1.448 60.448 59.018 -0.030 0.000 1.787 436 C CB -1.213 26.514 27.740 -0.023 0.000 1.900 436 C HN 0.493 nan 8.230 nan 0.000 0.520 437 E N -0.663 119.497 120.200 -0.067 0.000 2.102 437 E HA -0.022 4.304 4.350 -0.040 0.000 0.190 437 E C 1.884 178.449 176.600 -0.059 0.000 0.971 437 E CA 0.755 57.116 56.400 -0.066 0.000 0.821 437 E CB 0.032 29.675 29.700 -0.094 0.000 0.777 437 E HN 0.617 nan 8.360 nan 0.000 0.460 438 L N 0.049 121.228 121.223 -0.073 0.000 2.408 438 L HA 0.165 4.481 4.340 -0.040 0.000 0.215 438 L C 0.841 177.685 176.870 -0.043 0.000 1.081 438 L CA 0.227 55.030 54.840 -0.060 0.000 0.840 438 L CB 0.508 42.518 42.059 -0.081 0.000 1.002 438 L HN 0.043 nan 8.230 nan 0.000 0.468 439 L N 0.740 121.940 121.223 -0.039 0.000 2.783 439 L HA 0.249 4.565 4.340 -0.040 0.000 0.265 439 L C -1.523 175.342 176.870 -0.008 0.000 1.398 439 L CA -1.037 53.791 54.840 -0.019 0.000 0.802 439 L CB 0.652 42.702 42.059 -0.015 0.000 1.126 439 L HN -0.149 nan 8.230 nan 0.000 0.529 440 P HA -0.225 nan 4.420 nan 0.000 0.215 440 P C 0.975 178.280 177.300 0.008 0.000 1.163 440 P CA 1.531 64.630 63.100 -0.002 0.000 0.894 440 P CB 0.549 32.247 31.700 -0.003 0.000 0.791 441 E N 0.425 120.630 120.200 0.008 0.000 2.065 441 E HA -0.175 4.150 4.350 -0.040 0.000 0.201 441 E C 2.308 178.919 176.600 0.019 0.000 1.016 441 E CA 1.929 58.337 56.400 0.013 0.000 0.818 441 E CB -1.554 28.152 29.700 0.011 0.000 0.749 441 E HN 0.261 nan 8.360 nan 0.000 0.453 442 A N 0.067 122.899 122.820 0.020 0.000 2.131 442 A HA -0.031 4.264 4.320 -0.040 0.000 0.220 442 A C 2.125 179.728 177.584 0.031 0.000 1.158 442 A CA 1.959 54.013 52.037 0.028 0.000 0.665 442 A CB -0.456 18.566 19.000 0.036 0.000 0.795 442 A HN 0.274 nan 8.150 nan 0.000 0.460 443 A N -0.410 122.426 122.820 0.026 0.000 1.909 443 A HA 0.260 4.556 4.320 -0.040 0.000 0.210 443 A C 1.804 179.408 177.584 0.033 0.000 1.273 443 A CA 0.688 52.740 52.037 0.026 0.000 0.654 443 A CB -0.393 18.617 19.000 0.017 0.000 0.945 443 A HN 0.242 nan 8.150 nan 0.000 0.471 444 I N 1.900 122.489 120.570 0.032 0.000 2.182 444 I HA -0.323 3.822 4.170 -0.040 0.000 0.248 444 I C 1.533 177.686 176.117 0.061 0.000 1.073 444 I CA 1.801 63.127 61.300 0.045 0.000 1.335 444 I CB -1.319 36.701 38.000 0.033 0.000 1.031 444 I HN 0.409 nan 8.210 nan 0.000 0.420 445 N N 0.178 118.908 118.700 0.049 0.000 2.402 445 N HA -0.072 4.644 4.740 -0.040 0.000 0.174 445 N C 0.805 176.352 175.510 0.062 0.000 1.027 445 N CA 0.663 53.745 53.050 0.054 0.000 0.891 445 N CB -0.200 38.309 38.487 0.036 0.000 1.016 445 N HN 0.364 nan 8.380 nan 0.000 0.439 446 D N 0.523 120.952 120.400 0.049 0.000 2.434 446 D HA 0.215 4.831 4.640 -0.040 0.000 0.232 446 D C -0.490 175.830 176.300 0.033 0.000 1.166 446 D CA 0.134 54.158 54.000 0.040 0.000 0.830 446 D CB 0.493 41.310 40.800 0.028 0.000 0.960 446 D HN -0.152 nan 8.370 nan 0.000 0.497 447 V N 0.788 120.737 119.914 0.057 0.000 2.760 447 V HA 0.221 4.317 4.120 -0.040 0.000 0.260 447 V C -2.156 173.984 176.094 0.076 0.000 1.825 447 V CA -1.088 61.218 62.300 0.010 0.000 0.867 447 V CB 0.499 32.295 31.823 -0.045 0.000 1.377 447 V HN 0.151 nan 8.190 nan 0.000 0.434 448 Y N 4.600 124.903 120.300 0.004 0.000 2.536 448 Y HA 0.918 5.443 4.550 -0.040 0.000 0.347 448 Y C -0.951 174.952 175.900 0.004 0.000 1.000 448 Y CA -1.558 56.544 58.100 0.004 0.000 1.051 448 Y CB 1.435 39.897 38.460 0.003 0.000 1.259 448 Y HN 0.532 nan 8.280 nan 0.000 0.468 449 L N 2.919 124.215 121.223 0.122 0.000 2.397 449 L HA 0.577 4.893 4.340 -0.040 0.000 0.271 449 L C -0.392 176.533 176.870 0.092 0.000 1.148 449 L CA -0.293 54.572 54.840 0.043 0.000 0.825 449 L CB 1.256 43.346 42.059 0.051 0.000 1.117 449 L HN 0.658 nan 8.230 nan 0.000 0.456 450 V N 2.700 122.622 119.914 0.012 0.000 2.733 450 V HA 0.415 4.510 4.120 -0.040 0.000 0.306 450 V C -2.108 173.997 176.094 0.019 0.000 1.084 450 V CA -1.456 60.869 62.300 0.042 0.000 0.905 450 V CB 2.022 33.852 31.823 0.011 0.000 1.010 450 V HN 0.679 nan 8.190 nan 0.000 0.424 451 P HA 0.188 nan 4.420 nan 0.000 0.265 451 P C -0.239 177.068 177.300 0.011 0.000 1.193 451 P CA 0.171 63.283 63.100 0.020 0.000 0.765 451 P CB 0.339 32.053 31.700 0.024 0.000 0.823 452 N N 0.574 119.278 118.700 0.007 0.000 2.327 452 N HA 0.361 5.076 4.740 -0.040 0.000 0.257 452 N C -0.806 174.707 175.510 0.005 0.000 1.281 452 N CA -0.149 52.903 53.050 0.002 0.000 0.942 452 N CB 0.479 38.967 38.487 0.001 0.000 1.199 452 N HN 0.242 nan 8.380 nan 0.000 0.532 453 S N -0.404 115.298 115.700 0.003 0.000 2.720 453 S HA 0.374 4.820 4.470 -0.040 0.000 0.278 453 S C -1.244 173.358 174.600 0.002 0.000 1.172 453 S CA -0.891 57.311 58.200 0.004 0.000 1.019 453 S CB 0.916 64.119 63.200 0.004 0.000 1.049 453 S HN 0.658 nan 8.310 nan 0.000 0.483 501 D N -1.009 119.435 120.400 0.073 0.000 2.857 501 D HA 0.154 4.770 4.640 -0.040 0.000 0.227 501 D C -0.418 175.964 176.300 0.136 0.000 1.192 501 D CA -0.663 53.391 54.000 0.090 0.000 0.857 501 D CB 0.466 41.299 40.800 0.056 0.000 1.645 501 D HN 0.322 nan 8.370 nan 0.000 0.482 502 Y N 1.766 122.077 120.300 0.017 0.000 2.616 502 Y HA 0.211 4.736 4.550 -0.042 0.000 0.296 502 Y C 2.092 178.002 175.900 0.018 0.000 1.154 502 Y CA 0.833 58.944 58.100 0.018 0.000 1.325 502 Y CB -0.439 38.027 38.460 0.011 0.000 1.007 502 Y HN 0.620 nan 8.280 nan 0.000 0.542 503 A N -0.767 122.002 122.820 -0.084 0.000 2.042 503 A HA -0.262 4.034 4.320 -0.040 0.000 0.222 503 A C 2.539 180.012 177.584 -0.186 0.000 1.167 503 A CA 1.787 53.730 52.037 -0.157 0.000 0.649 503 A CB -1.240 17.724 19.000 -0.060 0.000 0.809 503 A HN 0.505 nan 8.150 nan 0.000 0.457 504 S N -0.497 115.138 115.700 -0.108 0.000 2.414 504 S HA 0.029 4.475 4.470 -0.040 0.000 0.225 504 S C 1.431 175.970 174.600 -0.102 0.000 1.041 504 S CA 1.442 59.618 58.200 -0.040 0.000 1.114 504 S CB -1.064 62.160 63.200 0.040 0.000 1.064 504 S HN 0.909 nan 8.310 nan 0.000 0.420 505 G N 0.000 108.688 108.800 -0.186 0.000 5.446 505 G HA2 0.000 3.936 3.960 -0.040 0.000 0.244 505 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 505 G CA 0.000 44.986 45.100 -0.190 0.000 0.502 505 G HN 0.000 nan 8.290 nan 0.000 0.925