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_A 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 0.000 176.566 176.600 -0.056 0.000 1.382 2 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 2 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 3 L N 1.603 122.848 121.223 0.037 0.000 2.012 3 L HA -0.025 4.316 4.340 0.001 0.000 0.210 3 L C 2.348 179.259 176.870 0.070 0.000 1.073 3 L CA 1.876 56.807 54.840 0.152 0.000 0.748 3 L CB -0.239 41.908 42.059 0.146 0.000 0.891 3 L HN 0.301 nan 8.230 nan 0.000 0.431 4 I N -0.691 119.878 120.570 -0.001 0.000 2.454 4 I HA -0.270 3.901 4.170 0.001 0.000 0.254 4 I C 2.276 178.379 176.117 -0.024 0.000 1.156 4 I CA 1.389 62.678 61.300 -0.019 0.000 1.433 4 I CB -0.355 37.619 38.000 -0.044 0.000 1.082 4 I HN 0.301 nan 8.210 nan 0.000 0.432 5 T N 0.998 115.526 114.554 -0.044 0.000 2.812 5 T HA -0.036 4.315 4.350 0.001 0.000 0.264 5 T C 1.998 176.669 174.700 -0.049 0.000 1.042 5 T CA 0.881 62.948 62.100 -0.056 0.000 1.140 5 T CB 0.005 68.821 68.868 -0.086 0.000 0.870 5 T HN 0.108 nan 8.240 nan 0.000 0.445 6 I N 1.380 121.922 120.570 -0.047 0.000 2.142 6 I HA -0.073 4.098 4.170 0.001 0.000 0.240 6 I C 2.402 178.547 176.117 0.045 0.000 1.078 6 I CA 1.287 62.578 61.300 -0.014 0.000 1.343 6 I CB -1.252 36.778 38.000 0.050 0.000 1.046 6 I HN 0.255 nan 8.210 nan 0.000 0.405 7 L N 0.439 121.701 121.223 0.064 0.000 2.129 7 L HA -0.225 4.115 4.340 0.001 0.000 0.212 7 L C 2.299 179.175 176.870 0.011 0.000 1.087 7 L CA 1.403 56.271 54.840 0.047 0.000 0.757 7 L CB -0.541 41.535 42.059 0.028 0.000 0.896 7 L HN 0.333 nan 8.230 nan 0.000 0.434 8 E N -0.353 119.845 120.200 -0.004 0.000 2.427 8 E HA -0.123 4.228 4.350 0.001 0.000 0.196 8 E C 1.838 178.430 176.600 -0.013 0.000 1.028 8 E CA 0.367 56.757 56.400 -0.016 0.000 0.864 8 E CB 0.159 29.846 29.700 -0.022 0.000 0.813 8 E HN 0.465 nan 8.360 nan 0.000 0.514 9 K N 0.339 120.734 120.400 -0.007 0.000 2.314 9 K HA -0.023 4.297 4.320 0.001 0.000 0.198 9 K C 2.030 178.631 176.600 0.002 0.000 1.045 9 K CA 1.155 57.437 56.287 -0.008 0.000 0.988 9 K CB 0.134 32.625 32.500 -0.015 0.000 0.783 9 K HN 0.108 nan 8.250 nan 0.000 0.484 10 T N -1.624 112.937 114.554 0.012 0.000 3.139 10 T HA -0.027 4.323 4.350 0.001 0.000 0.267 10 T C 1.250 175.952 174.700 0.003 0.000 1.164 10 T CA 0.570 62.679 62.100 0.016 0.000 1.075 10 T CB -0.076 68.807 68.868 0.025 0.000 0.904 10 T HN -0.107 nan 8.240 nan 0.000 0.540 11 V N 0.131 120.042 119.914 -0.005 0.000 3.252 11 V HA 0.322 4.442 4.120 0.001 0.000 0.320 11 V C 0.853 176.942 176.094 -0.009 0.000 1.459 11 V CA -0.459 61.835 62.300 -0.010 0.000 1.095 11 V CB 0.328 32.140 31.823 -0.019 0.000 0.997 11 V HN 0.470 nan 8.190 nan 0.000 0.469 12 S N 1.694 117.389 115.700 -0.008 0.000 2.564 12 S HA 0.226 4.697 4.470 0.001 0.000 0.278 12 S C -1.087 173.509 174.600 -0.006 0.000 1.333 12 S CA -0.677 57.518 58.200 -0.008 0.000 1.048 12 S CB 1.338 64.532 63.200 -0.010 0.000 0.900 12 S HN 0.220 nan 8.310 nan 0.000 0.505 13 P HA 0.021 nan 4.420 nan 0.000 0.230 13 P C -0.060 177.238 177.300 -0.004 0.000 1.158 13 P CA 0.507 63.604 63.100 -0.005 0.000 0.769 13 P CB 0.067 31.764 31.700 -0.005 0.000 0.807 14 D N -0.790 119.607 120.400 -0.005 0.000 2.264 14 D HA 0.038 4.678 4.640 0.001 0.000 0.249 14 D C 1.149 177.447 176.300 -0.003 0.000 1.070 14 D CA -0.256 53.741 54.000 -0.005 0.000 0.912 14 D CB 1.307 42.103 40.800 -0.008 0.000 1.193 14 D HN -0.284 nan 8.370 nan 0.000 0.427 15 R N 3.192 123.690 120.500 -0.002 0.000 2.080 15 R HA 0.074 4.415 4.340 0.001 0.000 0.222 15 R C 1.973 178.273 176.300 -0.000 0.000 1.107 15 R CA 1.083 57.183 56.100 -0.000 0.000 0.980 15 R CB -0.823 29.477 30.300 0.000 0.000 0.879 15 R HN 0.549 nan 8.270 nan 0.000 0.439 16 L N 0.427 121.649 121.223 -0.002 0.000 1.970 16 L HA -0.202 4.139 4.340 0.001 0.000 0.212 16 L C 2.413 179.281 176.870 -0.004 0.000 1.071 16 L CA 2.108 56.946 54.840 -0.003 0.000 0.751 16 L CB -0.603 41.452 42.059 -0.007 0.000 0.889 16 L HN 0.326 nan 8.230 nan 0.000 0.432 17 E N 0.063 120.258 120.200 -0.008 0.000 2.038 17 E HA -0.291 4.060 4.350 0.001 0.000 0.195 17 E C 2.276 178.875 176.600 -0.001 0.000 1.000 17 E CA 1.471 57.864 56.400 -0.011 0.000 0.803 17 E CB -0.242 29.449 29.700 -0.015 0.000 0.750 17 E HN 0.372 nan 8.360 nan 0.000 0.448 18 L N 1.092 122.316 121.223 0.002 0.000 2.079 18 L HA -0.243 4.097 4.340 0.001 0.000 0.210 18 L C 2.490 179.370 176.870 0.017 0.000 1.081 18 L CA 1.413 56.259 54.840 0.009 0.000 0.752 18 L CB -0.129 41.934 42.059 0.006 0.000 0.896 18 L HN 0.206 nan 8.230 nan 0.000 0.433 19 E N -0.267 119.941 120.200 0.013 0.000 2.007 19 E HA -0.264 4.086 4.350 0.001 0.000 0.194 19 E C 2.131 178.746 176.600 0.026 0.000 0.999 19 E CA 1.207 57.617 56.400 0.016 0.000 0.811 19 E CB -0.197 29.509 29.700 0.010 0.000 0.762 19 E HN 0.574 nan 8.360 nan 0.000 0.450 20 A N 1.304 124.137 122.820 0.021 0.000 1.948 20 A HA -0.207 4.114 4.320 0.001 0.000 0.220 20 A C 2.388 180.011 177.584 0.065 0.000 1.177 20 A CA 2.181 54.236 52.037 0.030 0.000 0.636 20 A CB -0.913 18.088 19.000 0.001 0.000 0.815 20 A HN 0.456 nan 8.150 nan 0.000 0.449 21 A N -1.067 121.785 122.820 0.053 0.000 1.865 21 A HA -0.247 4.073 4.320 0.001 0.000 0.217 21 A C 2.166 179.833 177.584 0.138 0.000 1.191 21 A CA 2.232 54.324 52.037 0.092 0.000 0.623 21 A CB -0.573 18.461 19.000 0.056 0.000 0.826 21 A HN 0.529 nan 8.150 nan 0.000 0.444 22 Q N -0.436 119.415 119.800 0.085 0.000 2.230 22 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 22 Q C 1.884 177.914 176.000 0.050 0.000 0.963 22 Q CA 1.435 57.279 55.803 0.067 0.000 0.866 22 Q CB -0.077 28.686 28.738 0.042 0.000 0.931 22 Q HN 0.510 nan 8.270 nan 0.000 0.452 23 K N -0.464 119.973 120.400 0.061 0.000 2.057 23 K HA -0.124 4.197 4.320 0.001 0.000 0.207 23 K C 1.901 178.529 176.600 0.046 0.000 1.049 23 K CA 1.094 57.406 56.287 0.042 0.000 0.931 23 K CB -0.611 31.919 32.500 0.050 0.000 0.714 23 K HN 0.283 nan 8.250 nan 0.000 0.440 24 F N 2.112 122.032 119.950 -0.050 0.000 2.084 24 F HA -0.127 4.401 4.527 0.001 0.000 0.296 24 F C 2.056 177.782 175.800 -0.123 0.000 1.111 24 F CA 1.162 59.119 58.000 -0.070 0.000 1.224 24 F CB -0.439 38.537 39.000 -0.041 0.000 0.991 24 F HN -0.141 nan 8.300 nan 0.000 0.471 25 L N 0.248 121.399 121.223 -0.120 0.000 2.012 25 L HA -0.256 4.085 4.340 0.001 0.000 0.210 25 L C 2.580 179.185 176.870 -0.443 0.000 1.073 25 L CA 2.159 56.854 54.840 -0.241 0.000 0.748 25 L CB -0.997 41.128 42.059 0.109 0.000 0.891 25 L HN 0.293 nan 8.230 nan 0.000 0.431 26 E N 0.622 120.683 120.200 -0.232 0.000 2.077 26 E HA -0.291 4.059 4.350 0.001 0.000 0.193 26 E C 2.321 178.741 176.600 -0.301 0.000 0.989 26 E CA 1.304 57.577 56.400 -0.212 0.000 0.800 26 E CB 0.033 29.674 29.700 -0.098 0.000 0.746 26 E HN 0.302 nan 8.360 nan 0.000 0.452 27 R N 0.335 120.651 120.500 -0.308 0.000 2.081 27 R HA -0.116 4.225 4.340 0.001 0.000 0.235 27 R C 2.176 178.212 176.300 -0.441 0.000 1.131 27 R CA 1.558 57.479 56.100 -0.298 0.000 0.960 27 R CB -0.414 29.751 30.300 -0.225 0.000 0.856 27 R HN 0.198 nan 8.270 nan 0.000 0.436 28 A N 0.472 122.852 122.820 -0.733 0.000 1.969 28 A HA -0.011 4.310 4.320 0.001 0.000 0.218 28 A C 2.349 179.426 177.584 -0.846 0.000 1.169 28 A CA 1.455 52.965 52.037 -0.880 0.000 0.635 28 A CB -0.748 17.474 19.000 -1.296 0.000 0.810 28 A HN 0.562 nan 8.150 nan 0.000 0.445 29 A N -0.471 121.813 122.820 -0.892 0.000 1.855 29 A HA 0.017 4.338 4.320 0.001 0.000 0.215 29 A C 2.233 179.674 177.584 -0.238 0.000 1.191 29 A CA 1.740 53.498 52.037 -0.464 0.000 0.613 29 A CB -0.984 17.858 19.000 -0.264 0.000 0.829 29 A HN 0.350 nan 8.150 nan 0.000 0.442 30 V N 0.027 119.804 119.914 -0.229 0.000 2.261 30 V HA -0.302 3.818 4.120 0.001 0.000 0.246 30 V C 2.512 178.525 176.094 -0.134 0.000 1.047 30 V CA 2.416 64.629 62.300 -0.144 0.000 1.015 30 V CB -0.834 30.912 31.823 -0.127 0.000 0.642 30 V HN 0.756 nan 8.190 nan 0.000 0.446 31 E N 0.384 120.478 120.200 -0.177 0.000 2.068 31 E HA -0.269 4.082 4.350 0.001 0.000 0.207 31 E C 0.940 177.478 176.600 -0.104 0.000 1.032 31 E CA 1.873 58.189 56.400 -0.141 0.000 0.839 31 E CB 0.021 29.612 29.700 -0.183 0.000 0.758 31 E HN 0.592 nan 8.360 nan 0.000 0.457 32 N N -0.911 117.722 118.700 -0.111 0.000 2.969 32 N HA 0.008 4.749 4.740 0.001 0.000 0.230 32 N C -0.204 175.302 175.510 -0.008 0.000 1.397 32 N CA -0.143 52.876 53.050 -0.052 0.000 0.762 32 N CB 0.508 38.974 38.487 -0.035 0.000 1.495 32 N HN 0.095 nan 8.380 nan 0.000 0.583 33 L N 4.619 125.842 121.223 0.001 0.000 1.990 33 L HA 0.171 4.512 4.340 0.001 0.000 0.213 33 L C -0.955 175.976 176.870 0.102 0.000 1.072 33 L CA 2.289 57.178 54.840 0.081 0.000 0.755 33 L CB -0.888 41.197 42.059 0.044 0.000 0.889 33 L HN 0.446 nan 8.230 nan 0.000 0.432 34 P HA -0.163 nan 4.420 nan 0.000 0.216 34 P C 1.549 178.863 177.300 0.023 0.000 1.154 34 P CA 2.236 65.328 63.100 -0.013 0.000 0.865 34 P CB -0.171 31.495 31.700 -0.057 0.000 0.789 35 T N -1.766 112.816 114.554 0.046 0.000 2.985 35 T HA -0.060 4.291 4.350 0.001 0.000 0.266 35 T C 1.356 176.124 174.700 0.114 0.000 1.076 35 T CA 0.504 62.640 62.100 0.060 0.000 1.135 35 T CB -0.754 68.143 68.868 0.048 0.000 0.890 35 T HN 0.002 nan 8.240 nan 0.000 0.480 36 F N 2.071 121.998 119.950 -0.038 0.000 2.113 36 F HA 0.080 4.607 4.527 0.001 0.000 0.297 36 F C 1.806 177.595 175.800 -0.018 0.000 1.103 36 F CA 0.861 58.833 58.000 -0.046 0.000 1.248 36 F CB -0.635 38.319 39.000 -0.075 0.000 0.999 36 F HN 0.045 nan 8.300 nan 0.000 0.475 37 L N -0.744 120.454 121.223 -0.041 0.000 2.046 37 L HA -0.211 4.130 4.340 0.001 0.000 0.208 37 L C 2.369 179.203 176.870 -0.059 0.000 1.077 37 L CA 1.030 55.810 54.840 -0.100 0.000 0.747 37 L CB -0.902 41.210 42.059 0.089 0.000 0.896 37 L HN 0.000 nan 8.230 nan 0.000 0.432 38 V N -0.578 119.335 119.914 -0.000 0.000 2.343 38 V HA -0.214 3.906 4.120 0.001 0.000 0.247 38 V C 2.487 178.559 176.094 -0.037 0.000 1.051 38 V CA 1.507 63.829 62.300 0.036 0.000 1.036 38 V CB -0.433 31.427 31.823 0.061 0.000 0.654 38 V HN 0.407 nan 8.190 nan 0.000 0.451 39 E N -0.038 120.123 120.200 -0.065 0.000 2.204 39 E HA -0.092 4.259 4.350 0.001 0.000 0.194 39 E C 2.160 178.659 176.600 -0.168 0.000 0.989 39 E CA 0.914 57.257 56.400 -0.095 0.000 0.824 39 E CB -0.118 29.569 29.700 -0.022 0.000 0.756 39 E HN 0.530 nan 8.360 nan 0.000 0.477 40 L N 0.917 121.992 121.223 -0.248 0.000 2.095 40 L HA -0.117 4.224 4.340 0.001 0.000 0.204 40 L C 2.516 179.280 176.870 -0.176 0.000 1.080 40 L CA 1.251 55.931 54.840 -0.268 0.000 0.759 40 L CB -0.440 41.365 42.059 -0.423 0.000 0.914 40 L HN 0.085 nan 8.230 nan 0.000 0.439 41 S N -0.244 115.377 115.700 -0.132 0.000 2.442 41 S HA -0.167 4.304 4.470 0.001 0.000 0.236 41 S C 2.004 176.470 174.600 -0.223 0.000 1.007 41 S CA 0.747 58.909 58.200 -0.063 0.000 0.965 41 S CB -0.362 62.896 63.200 0.098 0.000 0.773 41 S HN 0.389 nan 8.310 nan 0.000 0.504 42 R N 0.285 120.546 120.500 -0.398 0.000 2.119 42 R HA 0.167 4.508 4.340 0.001 0.000 0.222 42 R C 2.152 178.286 176.300 -0.277 0.000 1.088 42 R CA 0.986 56.733 56.100 -0.588 0.000 0.984 42 R CB -0.452 29.518 30.300 -0.550 0.000 0.884 42 R HN 0.339 nan 8.270 nan 0.000 0.447 43 V N 1.393 121.201 119.914 -0.178 0.000 2.453 43 V HA -0.193 3.927 4.120 0.001 0.000 0.247 43 V C 2.100 178.157 176.094 -0.062 0.000 1.048 43 V CA 1.290 63.529 62.300 -0.101 0.000 1.049 43 V CB -0.289 31.482 31.823 -0.087 0.000 0.672 43 V HN 0.215 nan 8.190 nan 0.000 0.457 44 L N 1.077 122.264 121.223 -0.060 0.000 2.027 44 L HA 0.023 4.364 4.340 0.001 0.000 0.206 44 L C 2.360 179.247 176.870 0.028 0.000 1.074 44 L CA 2.372 57.212 54.840 0.001 0.000 0.745 44 L CB -0.851 41.214 42.059 0.009 0.000 0.898 44 L HN 0.193 nan 8.230 nan 0.000 0.433 45 A N -0.883 121.940 122.820 0.005 0.000 2.172 45 A HA -0.166 4.155 4.320 0.001 0.000 0.216 45 A C 1.308 178.913 177.584 0.036 0.000 1.154 45 A CA 0.706 52.774 52.037 0.051 0.000 0.701 45 A CB -1.122 17.950 19.000 0.119 0.000 0.789 45 A HN 0.669 nan 8.150 nan 0.000 0.465 46 N N 0.328 119.029 118.700 0.001 0.000 2.415 46 N HA 0.214 4.955 4.740 0.001 0.000 0.246 46 N C -2.169 173.359 175.510 0.030 0.000 1.078 46 N CA -1.666 51.392 53.050 0.012 0.000 0.942 46 N CB 1.036 39.518 38.487 -0.008 0.000 1.140 46 N HN -0.059 nan 8.380 nan 0.000 0.501 47 P HA -0.040 nan 4.420 nan 0.000 0.225 47 P C 1.037 178.357 177.300 0.034 0.000 1.148 47 P CA 0.711 63.830 63.100 0.031 0.000 0.779 47 P CB 0.209 31.921 31.700 0.020 0.000 0.780 48 G N -1.452 107.367 108.800 0.032 0.000 2.494 48 G HA2 -0.085 3.875 3.960 0.001 0.000 0.216 48 G HA3 -0.085 3.875 3.960 0.001 0.000 0.216 48 G C 0.823 175.742 174.900 0.032 0.000 1.140 48 G CA 0.024 45.143 45.100 0.032 0.000 0.801 48 G HN 0.251 nan 8.290 nan 0.000 0.536 49 N N 1.202 119.920 118.700 0.030 0.000 2.508 49 N HA 0.169 4.909 4.740 0.001 0.000 0.264 49 N C 0.710 176.237 175.510 0.028 0.000 1.216 49 N CA 0.102 53.165 53.050 0.022 0.000 0.943 49 N CB 1.282 39.775 38.487 0.009 0.000 1.113 49 N HN 0.282 nan 8.380 nan 0.000 0.447 50 S N 0.558 116.266 115.700 0.013 0.000 2.573 50 S HA -0.056 4.415 4.470 0.001 0.000 0.277 50 S C 1.232 175.830 174.600 -0.004 0.000 1.346 50 S CA -0.284 57.921 58.200 0.009 0.000 1.034 50 S CB 0.983 64.180 63.200 -0.005 0.000 0.879 50 S HN 0.662 nan 8.310 nan 0.000 0.528 51 Q N 1.420 121.216 119.800 -0.006 0.000 2.077 51 Q HA -0.148 4.193 4.340 0.001 0.000 0.206 51 Q C 1.846 177.722 176.000 -0.206 0.000 0.989 51 Q CA 2.247 57.990 55.803 -0.101 0.000 0.853 51 Q CB -0.460 28.232 28.738 -0.077 0.000 0.907 51 Q HN 0.746 nan 8.270 nan 0.000 0.418 52 V N 0.961 120.799 119.914 -0.126 0.000 2.282 52 V HA -0.336 3.784 4.120 0.001 0.000 0.249 52 V C 2.384 178.417 176.094 -0.101 0.000 1.057 52 V CA 2.040 64.271 62.300 -0.115 0.000 1.032 52 V CB -1.128 30.655 31.823 -0.067 0.000 0.645 52 V HN 0.581 nan 8.190 nan 0.000 0.447 53 A N -0.353 122.426 122.820 -0.068 0.000 1.933 53 A HA -0.205 4.116 4.320 0.001 0.000 0.218 53 A C 2.342 179.891 177.584 -0.057 0.000 1.175 53 A CA 1.718 53.725 52.037 -0.050 0.000 0.628 53 A CB -0.451 18.531 19.000 -0.031 0.000 0.814 53 A HN 0.550 nan 8.150 nan 0.000 0.444 54 R N -0.847 119.616 120.500 -0.063 0.000 2.090 54 R HA -0.017 4.323 4.340 0.001 0.000 0.228 54 R C 1.972 178.227 176.300 -0.075 0.000 1.110 54 R CA 1.261 57.341 56.100 -0.033 0.000 0.973 54 R CB -0.431 29.905 30.300 0.061 0.000 0.869 54 R HN 0.383 nan 8.270 nan 0.000 0.440 55 V N 1.027 120.827 119.914 -0.190 0.000 2.323 55 V HA -0.172 3.948 4.120 0.001 0.000 0.244 55 V C 2.416 178.449 176.094 -0.102 0.000 1.041 55 V CA 1.897 64.081 62.300 -0.195 0.000 1.025 55 V CB -0.582 31.056 31.823 -0.308 0.000 0.656 55 V HN 0.374 nan 8.190 nan 0.000 0.451 56 A N -0.068 122.699 122.820 -0.088 0.000 1.978 56 A HA -0.129 4.192 4.320 0.001 0.000 0.220 56 A C 2.357 179.913 177.584 -0.047 0.000 1.170 56 A CA 2.106 54.113 52.037 -0.051 0.000 0.636 56 A CB -0.616 18.365 19.000 -0.032 0.000 0.810 56 A HN 0.570 nan 8.150 nan 0.000 0.448 57 A N -0.593 122.191 122.820 -0.059 0.000 1.897 57 A HA 0.226 4.547 4.320 0.001 0.000 0.215 57 A C 2.390 179.927 177.584 -0.080 0.000 1.181 57 A CA 1.663 53.651 52.037 -0.082 0.000 0.620 57 A CB -1.274 17.677 19.000 -0.082 0.000 0.821 57 A HN 0.665 nan 8.150 nan 0.000 0.443 58 G N 0.010 108.782 108.800 -0.048 0.000 2.421 58 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 58 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 58 G C 1.484 176.358 174.900 -0.044 0.000 1.171 58 G CA 1.215 46.297 45.100 -0.030 0.000 0.775 58 G HN 0.449 nan 8.290 nan 0.000 0.543 59 L N 0.331 121.529 121.223 -0.042 0.000 2.043 59 L HA -0.104 4.237 4.340 0.001 0.000 0.212 59 L C 2.804 179.653 176.870 -0.035 0.000 1.075 59 L CA 1.895 56.714 54.840 -0.036 0.000 0.752 59 L CB -0.523 41.519 42.059 -0.029 0.000 0.891 59 L HN 0.156 nan 8.230 nan 0.000 0.432 60 Q N -0.453 119.321 119.800 -0.043 0.000 2.084 60 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 60 Q C 2.370 178.326 176.000 -0.073 0.000 0.978 60 Q CA 2.036 57.816 55.803 -0.037 0.000 0.844 60 Q CB -0.263 28.437 28.738 -0.063 0.000 0.898 60 Q HN 0.621 nan 8.270 nan 0.000 0.426 61 I N 0.567 121.073 120.570 -0.106 0.000 2.315 61 I HA -0.260 3.911 4.170 0.001 0.000 0.248 61 I C 2.545 178.604 176.117 -0.097 0.000 1.117 61 I CA 1.008 62.243 61.300 -0.107 0.000 1.404 61 I CB -0.263 37.678 38.000 -0.099 0.000 1.071 61 I HN 0.174 nan 8.210 nan 0.000 0.419 62 K N 1.726 122.080 120.400 -0.076 0.000 2.002 62 K HA -0.176 4.145 4.320 0.001 0.000 0.209 62 K C 1.534 178.108 176.600 -0.043 0.000 1.048 62 K CA 1.933 58.178 56.287 -0.070 0.000 0.930 62 K CB -0.208 32.256 32.500 -0.060 0.000 0.714 62 K HN 0.355 nan 8.250 nan 0.000 0.438 63 N N 0.074 118.760 118.700 -0.024 0.000 2.609 63 N HA -0.050 4.691 4.740 0.001 0.000 0.190 63 N C 0.606 176.080 175.510 -0.060 0.000 1.157 63 N CA 0.282 53.340 53.050 0.014 0.000 0.918 63 N CB 0.190 38.691 38.487 0.023 0.000 0.978 63 N HN 0.115 nan 8.380 nan 0.000 0.448 64 S N -0.187 115.437 115.700 -0.128 0.000 2.511 64 S HA 0.236 4.707 4.470 0.001 0.000 0.214 64 S C 1.328 175.778 174.600 -0.250 0.000 0.997 64 S CA 0.004 58.032 58.200 -0.287 0.000 0.908 64 S CB 0.554 63.679 63.200 -0.125 0.000 0.803 64 S HN 0.265 nan 8.310 nan 0.000 0.504 65 L N 0.644 121.822 121.223 -0.075 0.000 2.817 65 L HA 0.315 4.656 4.340 0.001 0.000 0.248 65 L C -0.073 176.879 176.870 0.136 0.000 1.133 65 L CA 0.267 55.101 54.840 -0.010 0.000 0.935 65 L CB 0.531 42.454 42.059 -0.226 0.000 1.266 65 L HN 0.119 nan 8.230 nan 0.000 0.535 66 T N -1.316 113.362 114.554 0.208 0.000 2.843 66 T HA 0.522 4.873 4.350 0.001 0.000 0.302 66 T C -0.918 173.887 174.700 0.174 0.000 1.232 66 T CA -0.526 61.665 62.100 0.151 0.000 1.009 66 T CB 2.884 71.769 68.868 0.029 0.000 1.254 66 T HN -0.046 nan 8.240 nan 0.000 0.504 67 S N -0.505 115.215 115.700 0.034 0.000 2.565 67 S HA 0.411 4.882 4.470 0.001 0.000 0.269 67 S C -0.071 174.507 174.600 -0.037 0.000 1.153 67 S CA -0.743 57.452 58.200 -0.009 0.000 0.835 67 S CB 1.478 64.598 63.200 -0.133 0.000 1.122 67 S HN 0.499 nan 8.310 nan 0.000 0.462 68 K N 1.095 121.479 120.400 -0.028 0.000 2.365 68 K HA 0.056 4.376 4.320 0.001 0.000 0.199 68 K C 0.010 176.586 176.600 -0.041 0.000 1.045 68 K CA 0.555 56.825 56.287 -0.028 0.000 0.962 68 K CB -0.392 32.097 32.500 -0.017 0.000 0.759 68 K HN 0.570 nan 8.250 nan 0.000 0.469 69 D N 0.900 121.262 120.400 -0.064 0.000 2.396 69 D HA 0.122 4.763 4.640 0.001 0.000 0.225 69 D C -1.970 174.277 176.300 -0.090 0.000 1.121 69 D CA -2.565 51.391 54.000 -0.073 0.000 0.853 69 D CB 1.585 42.334 40.800 -0.084 0.000 1.043 69 D HN -0.204 nan 8.370 nan 0.000 0.500 70 P HA -0.161 nan 4.420 nan 0.000 0.218 70 P C 0.259 177.516 177.300 -0.071 0.000 1.152 70 P CA 1.263 64.329 63.100 -0.056 0.000 0.857 70 P CB 0.377 32.055 31.700 -0.036 0.000 0.787 71 D N -1.389 118.964 120.400 -0.079 0.000 2.120 71 D HA -0.052 4.589 4.640 0.001 0.000 0.202 71 D C 1.917 178.135 176.300 -0.137 0.000 0.972 71 D CA 0.772 54.723 54.000 -0.082 0.000 0.837 71 D CB -0.612 40.151 40.800 -0.063 0.000 0.989 71 D HN 0.143 nan 8.370 nan 0.000 0.469 72 I N 0.799 121.247 120.570 -0.204 0.000 2.252 72 I HA -0.233 3.938 4.170 0.001 0.000 0.245 72 I C 2.309 178.083 176.117 -0.572 0.000 1.102 72 I CA 0.937 62.001 61.300 -0.394 0.000 1.385 72 I CB -0.203 37.540 38.000 -0.428 0.000 1.064 72 I HN -0.014 nan 8.210 nan 0.000 0.414 73 K N 1.689 121.873 120.400 -0.359 0.000 2.152 73 K HA -0.210 4.111 4.320 0.001 0.000 0.206 73 K C 2.111 178.650 176.600 -0.102 0.000 1.048 73 K CA 1.570 57.725 56.287 -0.220 0.000 0.933 73 K CB -0.080 32.359 32.500 -0.102 0.000 0.721 73 K HN 0.296 nan 8.250 nan 0.000 0.447 74 A N 1.637 124.401 122.820 -0.092 0.000 1.930 74 A HA -0.211 4.109 4.320 0.001 0.000 0.217 74 A C 2.053 179.645 177.584 0.013 0.000 1.175 74 A CA 1.539 53.562 52.037 -0.024 0.000 0.627 74 A CB -0.519 18.466 19.000 -0.026 0.000 0.815 74 A HN 0.686 nan 8.150 nan 0.000 0.443 75 Q N -1.794 117.996 119.800 -0.018 0.000 2.172 75 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 75 Q C 1.901 178.030 176.000 0.215 0.000 0.964 75 Q CA 1.270 57.113 55.803 0.067 0.000 0.855 75 Q CB -0.623 28.140 28.738 0.043 0.000 0.918 75 Q HN 0.791 nan 8.270 nan 0.000 0.444 76 Y N 1.630 121.959 120.300 0.047 0.000 2.181 76 Y HA -0.194 4.357 4.550 0.001 0.000 0.288 76 Y C 2.445 178.407 175.900 0.103 0.000 1.146 76 Y CA 0.933 59.073 58.100 0.066 0.000 1.164 76 Y CB 0.109 38.592 38.460 0.038 0.000 0.982 76 Y HN 0.296 nan 8.280 nan 0.000 0.515 77 Q N -0.252 119.696 119.800 0.245 0.000 2.167 77 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 77 Q C 2.097 178.230 176.000 0.222 0.000 0.970 77 Q CA 0.871 56.791 55.803 0.195 0.000 0.855 77 Q CB -0.050 28.756 28.738 0.114 0.000 0.911 77 Q HN 0.473 nan 8.270 nan 0.000 0.438 78 Q N 0.329 120.233 119.800 0.174 0.000 2.137 78 Q HA -0.070 4.270 4.340 0.001 0.000 0.198 78 Q C 1.919 178.001 176.000 0.137 0.000 0.960 78 Q CA 0.936 56.819 55.803 0.134 0.000 0.847 78 Q CB -0.188 28.605 28.738 0.092 0.000 0.915 78 Q HN 0.315 nan 8.270 nan 0.000 0.448 79 R N 0.148 120.749 120.500 0.169 0.000 2.096 79 R HA -0.136 4.204 4.340 0.001 0.000 0.235 79 R C 2.032 178.416 176.300 0.140 0.000 1.127 79 R CA 1.190 57.372 56.100 0.136 0.000 0.968 79 R CB -0.267 30.124 30.300 0.152 0.000 0.861 79 R HN 0.404 nan 8.270 nan 0.000 0.440 80 W N 1.215 122.527 121.300 0.019 0.000 2.379 80 W HA -0.161 4.500 4.660 0.001 0.000 0.307 80 W C 1.264 177.774 176.519 -0.014 0.000 1.200 80 W CA 0.907 58.248 57.345 -0.007 0.000 1.297 80 W CB -0.378 29.079 29.460 -0.005 0.000 1.140 80 W HN 0.119 nan 8.180 nan 0.000 0.507 81 L N 1.441 122.733 121.223 0.115 0.000 2.349 81 L HA -0.188 4.153 4.340 0.001 0.000 0.220 81 L C 2.758 179.561 176.870 -0.112 0.000 1.130 81 L CA 1.121 55.952 54.840 -0.015 0.000 0.791 81 L CB -1.040 41.081 42.059 0.103 0.000 0.918 81 L HN -0.009 nan 8.230 nan 0.000 0.444 82 A N 0.222 122.992 122.820 -0.083 0.000 1.929 82 A HA 0.004 4.325 4.320 0.001 0.000 0.216 82 A C 1.272 178.766 177.584 -0.150 0.000 1.176 82 A CA 0.301 52.288 52.037 -0.083 0.000 0.628 82 A CB -0.375 18.605 19.000 -0.033 0.000 0.816 82 A HN 0.248 nan 8.150 nan 0.000 0.444 83 I N 2.333 122.758 120.570 -0.242 0.000 2.815 83 I HA -0.052 4.119 4.170 0.001 0.000 0.291 83 I C 0.164 176.106 176.117 -0.292 0.000 1.209 83 I CA -0.233 60.896 61.300 -0.285 0.000 1.431 83 I CB 0.311 38.052 38.000 -0.431 0.000 1.351 83 I HN 0.471 nan 8.210 nan 0.000 0.585 84 D N 6.140 126.414 120.400 -0.210 0.000 2.424 84 D HA 0.019 4.660 4.640 0.001 0.000 0.244 84 D C 0.992 177.166 176.300 -0.210 0.000 1.134 84 D CA -0.031 53.865 54.000 -0.174 0.000 0.881 84 D CB 1.395 42.125 40.800 -0.117 0.000 1.191 84 D HN 0.669 nan 8.370 nan 0.000 0.445 85 A N 4.288 127.001 122.820 -0.179 0.000 1.985 85 A HA -0.351 3.970 4.320 0.001 0.000 0.223 85 A C 1.905 179.394 177.584 -0.158 0.000 1.189 85 A CA 1.833 53.768 52.037 -0.171 0.000 0.658 85 A CB -0.606 18.329 19.000 -0.109 0.000 0.820 85 A HN 0.761 nan 8.150 nan 0.000 0.464 86 N N 0.087 118.712 118.700 -0.125 0.000 2.084 86 N HA -0.121 4.619 4.740 0.001 0.000 0.190 86 N C 1.945 177.388 175.510 -0.111 0.000 1.030 86 N CA 1.664 54.654 53.050 -0.099 0.000 0.849 86 N CB -0.590 37.853 38.487 -0.072 0.000 1.012 86 N HN 0.531 nan 8.380 nan 0.000 0.423 87 A N 1.584 124.322 122.820 -0.137 0.000 1.969 87 A HA -0.056 4.265 4.320 0.001 0.000 0.218 87 A C 2.288 179.765 177.584 -0.179 0.000 1.169 87 A CA 0.889 52.847 52.037 -0.132 0.000 0.635 87 A CB -0.275 18.637 19.000 -0.146 0.000 0.810 87 A HN 0.216 nan 8.150 nan 0.000 0.445 88 R N -0.677 119.640 120.500 -0.305 0.000 2.073 88 R HA -0.013 4.327 4.340 0.001 0.000 0.229 88 R C 2.384 178.586 176.300 -0.163 0.000 1.120 88 R CA 1.202 57.075 56.100 -0.379 0.000 0.967 88 R CB -0.282 29.646 30.300 -0.619 0.000 0.862 88 R HN 0.450 nan 8.270 nan 0.000 0.436 89 R N 0.578 120.979 120.500 -0.166 0.000 2.127 89 R HA -0.186 4.154 4.340 0.001 0.000 0.238 89 R C 2.167 178.401 176.300 -0.110 0.000 1.134 89 R CA 1.471 57.487 56.100 -0.140 0.000 0.975 89 R CB -0.176 30.061 30.300 -0.106 0.000 0.865 89 R HN 0.381 nan 8.270 nan 0.000 0.447 90 E N 0.559 120.709 120.200 -0.084 0.000 2.047 90 E HA -0.143 4.207 4.350 0.001 0.000 0.191 90 E C 1.933 178.545 176.600 0.019 0.000 0.987 90 E CA 1.135 57.493 56.400 -0.070 0.000 0.799 90 E CB 0.159 29.866 29.700 0.011 0.000 0.752 90 E HN 0.047 nan 8.360 nan 0.000 0.449 91 V N 1.395 121.368 119.914 0.099 0.000 2.295 91 V HA -0.265 3.856 4.120 0.001 0.000 0.246 91 V C 2.265 178.433 176.094 0.124 0.000 1.049 91 V CA 2.063 64.475 62.300 0.187 0.000 1.024 91 V CB -0.443 31.535 31.823 0.259 0.000 0.648 91 V HN 0.252 nan 8.190 nan 0.000 0.447 92 K N -0.039 120.362 120.400 0.002 0.000 2.063 92 K HA -0.176 4.144 4.320 0.001 0.000 0.208 92 K C 2.093 178.743 176.600 0.082 0.000 1.048 92 K CA 1.514 57.722 56.287 -0.131 0.000 0.928 92 K CB -0.318 31.828 32.500 -0.591 0.000 0.713 92 K HN 0.438 nan 8.250 nan 0.000 0.442 93 N N 0.277 118.979 118.700 0.004 0.000 2.142 93 N HA -0.135 4.606 4.740 0.001 0.000 0.186 93 N C 1.859 177.364 175.510 -0.007 0.000 1.023 93 N CA 1.341 54.378 53.050 -0.022 0.000 0.852 93 N CB -0.218 38.155 38.487 -0.189 0.000 0.998 93 N HN 0.292 nan 8.380 nan 0.000 0.424 94 Y N 0.907 121.248 120.300 0.068 0.000 2.200 94 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 94 Y C 2.501 178.445 175.900 0.073 0.000 1.137 94 Y CA 0.463 58.598 58.100 0.058 0.000 1.163 94 Y CB -0.143 38.339 38.460 0.037 0.000 0.988 94 Y HN -0.161 nan 8.280 nan 0.000 0.518 95 V N 0.378 120.439 119.914 0.245 0.000 2.237 95 V HA -0.336 3.784 4.120 0.001 0.000 0.245 95 V C 2.241 178.451 176.094 0.194 0.000 1.046 95 V CA 1.802 64.221 62.300 0.197 0.000 1.007 95 V CB -0.795 31.143 31.823 0.192 0.000 0.638 95 V HN 0.406 nan 8.190 nan 0.000 0.445 96 L N -0.467 120.894 121.223 0.230 0.000 2.129 96 L HA -0.281 4.060 4.340 0.001 0.000 0.212 96 L C 2.591 179.536 176.870 0.124 0.000 1.087 96 L CA 1.669 56.619 54.840 0.183 0.000 0.757 96 L CB -0.571 41.618 42.059 0.216 0.000 0.896 96 L HN 0.447 nan 8.230 nan 0.000 0.434 97 Q N -1.124 118.754 119.800 0.130 0.000 2.436 97 Q HA -0.095 4.246 4.340 0.001 0.000 0.209 97 Q C 1.856 177.919 176.000 0.104 0.000 0.965 97 Q CA 1.284 57.153 55.803 0.110 0.000 0.910 97 Q CB 0.091 28.907 28.738 0.130 0.000 0.980 97 Q HN 0.476 nan 8.270 nan 0.000 0.491 98 T N 0.477 115.097 114.554 0.110 0.000 3.043 98 T HA 0.090 4.441 4.350 0.001 0.000 0.263 98 T C 0.626 175.352 174.700 0.044 0.000 1.094 98 T CA 0.063 62.211 62.100 0.080 0.000 1.127 98 T CB 0.120 69.044 68.868 0.093 0.000 0.905 98 T HN 0.155 nan 8.240 nan 0.000 0.490 99 L N 2.068 123.323 121.223 0.053 0.000 2.615 99 L HA 0.288 4.629 4.340 0.001 0.000 0.271 99 L C 1.605 178.487 176.870 0.020 0.000 1.183 99 L CA 0.519 55.379 54.840 0.033 0.000 0.933 99 L CB -0.137 41.946 42.059 0.040 0.000 1.199 99 L HN 0.492 nan 8.230 nan 0.000 0.487 100 G N 1.868 110.669 108.800 0.001 0.000 2.234 100 G HA2 -0.324 3.637 3.960 0.001 0.000 0.235 100 G HA3 -0.324 3.637 3.960 0.001 0.000 0.235 100 G C 0.814 175.699 174.900 -0.026 0.000 0.997 100 G CA 0.396 45.506 45.100 0.018 0.000 0.623 100 G HN 0.651 nan 8.290 nan 0.000 0.514 101 T N -0.871 113.654 114.554 -0.048 0.000 3.144 101 T HA 0.477 4.828 4.350 0.001 0.000 0.249 101 T C 0.500 175.111 174.700 -0.148 0.000 1.089 101 T CA 0.831 62.894 62.100 -0.060 0.000 0.989 101 T CB 0.242 69.105 68.868 -0.009 0.000 0.992 101 T HN 0.551 nan 8.240 nan 0.000 0.540 102 E N 0.283 120.311 120.200 -0.287 0.000 2.214 102 E HA 0.430 4.781 4.350 0.001 0.000 0.274 102 E C 0.083 176.252 176.600 -0.718 0.000 0.977 102 E CA -0.635 55.425 56.400 -0.566 0.000 0.827 102 E CB 1.768 30.967 29.700 -0.835 0.000 1.130 102 E HN 0.001 nan 8.360 nan 0.000 0.394 103 T N 0.487 114.647 114.554 -0.657 0.000 3.018 103 T HA 0.015 4.366 4.350 0.001 0.000 0.246 103 T C 0.025 174.521 174.700 -0.340 0.000 1.026 103 T CA 0.098 61.913 62.100 -0.475 0.000 1.081 103 T CB 0.000 68.774 68.868 -0.157 0.000 0.970 103 T HN 0.456 nan 8.240 nan 0.000 0.475 104 Y N 1.494 121.732 120.300 -0.104 0.000 2.457 104 Y HA 0.511 5.062 4.550 0.001 0.000 0.341 104 Y C 1.651 177.541 175.900 -0.015 0.000 1.240 104 Y CA -1.551 56.525 58.100 -0.039 0.000 1.437 104 Y CB 0.381 38.828 38.460 -0.022 0.000 1.328 104 Y HN -0.211 nan 8.280 nan 0.000 0.588 105 R N 1.832 122.440 120.500 0.179 0.000 2.171 105 R HA -0.034 4.306 4.340 0.001 0.000 0.226 105 R C -1.849 174.541 176.300 0.150 0.000 1.113 105 R CA 1.113 57.294 56.100 0.135 0.000 0.887 105 R CB -1.972 28.400 30.300 0.120 0.000 0.830 105 R HN 0.718 nan 8.270 nan 0.000 0.432 106 P HA 0.119 nan 4.420 nan 0.000 0.276 106 P C -1.253 176.212 177.300 0.275 0.000 1.253 106 P CA 0.105 63.326 63.100 0.202 0.000 0.766 106 P CB 1.593 33.393 31.700 0.168 0.000 0.845 107 S N 2.454 118.264 115.700 0.184 0.000 2.455 107 S HA 0.097 4.568 4.470 0.001 0.000 0.278 107 S C 1.141 175.875 174.600 0.224 0.000 1.216 107 S CA -0.207 58.090 58.200 0.162 0.000 1.055 107 S CB -0.185 63.068 63.200 0.089 0.000 0.939 107 S HN 0.310 nan 8.310 nan 0.000 0.494 108 S N 4.333 120.204 115.700 0.285 0.000 2.496 108 S HA 0.080 4.551 4.470 0.001 0.000 0.224 108 S C 2.028 176.704 174.600 0.127 0.000 0.996 108 S CA 0.578 58.883 58.200 0.176 0.000 0.927 108 S CB -0.146 63.142 63.200 0.147 0.000 0.774 108 S HN 0.862 nan 8.310 nan 0.000 0.524 109 A N 1.921 124.824 122.820 0.137 0.000 1.929 109 A HA -0.049 4.271 4.320 0.001 0.000 0.216 109 A C 2.292 179.951 177.584 0.125 0.000 1.176 109 A CA 1.615 53.720 52.037 0.114 0.000 0.628 109 A CB -0.834 18.228 19.000 0.103 0.000 0.816 109 A HN 0.585 nan 8.150 nan 0.000 0.444 110 S N 0.066 115.859 115.700 0.155 0.000 2.382 110 S HA -0.258 4.213 4.470 0.001 0.000 0.228 110 S C 1.902 176.648 174.600 0.243 0.000 1.027 110 S CA 1.411 59.740 58.200 0.215 0.000 0.991 110 S CB -0.627 62.732 63.200 0.265 0.000 0.823 110 S HN 0.685 nan 8.310 nan 0.000 0.469 111 Q N 0.199 120.076 119.800 0.128 0.000 2.119 111 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 111 Q C 2.495 178.470 176.000 -0.040 0.000 0.972 111 Q CA 1.575 57.322 55.803 -0.092 0.000 0.847 111 Q CB -0.610 28.029 28.738 -0.164 0.000 0.903 111 Q HN 0.668 nan 8.270 nan 0.000 0.433 112 C N 0.067 119.373 119.300 0.008 0.000 2.435 112 C HA -0.047 4.414 4.460 0.001 0.000 0.279 112 C C 2.756 177.771 174.990 0.041 0.000 1.321 112 C CA 0.185 59.198 59.018 -0.009 0.000 1.752 112 C CB -0.758 26.984 27.740 0.004 0.000 1.959 112 C HN 0.302 nan 8.230 nan 0.000 0.500 113 V N 1.579 121.568 119.914 0.126 0.000 2.295 113 V HA -0.220 3.901 4.120 0.001 0.000 0.246 113 V C 2.739 178.935 176.094 0.168 0.000 1.049 113 V CA 2.285 64.715 62.300 0.218 0.000 1.024 113 V CB -1.273 30.636 31.823 0.143 0.000 0.648 113 V HN 0.589 nan 8.190 nan 0.000 0.447 114 A N 0.554 123.439 122.820 0.108 0.000 1.902 114 A HA -0.092 4.229 4.320 0.001 0.000 0.217 114 A C 2.431 180.026 177.584 0.019 0.000 1.181 114 A CA 1.964 54.049 52.037 0.080 0.000 0.623 114 A CB -1.262 17.795 19.000 0.095 0.000 0.818 114 A HN 0.529 nan 8.150 nan 0.000 0.443 115 G N -0.070 108.706 108.800 -0.039 0.000 2.418 115 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 115 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 115 G C 1.512 176.306 174.900 -0.177 0.000 1.158 115 G CA 1.177 46.215 45.100 -0.103 0.000 0.771 115 G HN 0.494 nan 8.290 nan 0.000 0.545 116 I N 1.123 121.574 120.570 -0.199 0.000 2.286 116 I HA -0.047 4.124 4.170 0.001 0.000 0.245 116 I C 3.268 179.392 176.117 0.012 0.000 1.104 116 I CA 0.774 61.872 61.300 -0.336 0.000 1.397 116 I CB -0.222 37.566 38.000 -0.354 0.000 1.072 116 I HN 0.221 nan 8.210 nan 0.000 0.417 117 A N 0.226 123.178 122.820 0.220 0.000 1.908 117 A HA -0.248 4.073 4.320 0.001 0.000 0.218 117 A C 2.425 180.075 177.584 0.110 0.000 1.181 117 A CA 1.906 54.086 52.037 0.238 0.000 0.627 117 A CB -1.310 17.764 19.000 0.124 0.000 0.818 117 A HN 0.553 nan 8.150 nan 0.000 0.445 118 C N -1.192 118.137 119.300 0.049 0.000 2.410 118 C HA 0.060 4.520 4.460 0.001 0.000 0.281 118 C C 3.154 178.165 174.990 0.035 0.000 1.318 118 C CA 0.936 59.971 59.018 0.028 0.000 1.776 118 C CB -1.323 26.422 27.740 0.009 0.000 1.942 118 C HN 0.700 nan 8.230 nan 0.000 0.508 119 A N -0.091 122.744 122.820 0.025 0.000 1.956 119 A HA 0.009 4.330 4.320 0.001 0.000 0.212 119 A C 2.046 179.710 177.584 0.133 0.000 1.188 119 A CA 0.655 52.730 52.037 0.064 0.000 0.675 119 A CB -0.268 18.747 19.000 0.025 0.000 0.845 119 A HN 0.625 nan 8.150 nan 0.000 0.455 120 E N -0.279 120.020 120.200 0.164 0.000 2.190 120 E HA 0.073 4.424 4.350 0.001 0.000 0.191 120 E C 1.739 178.449 176.600 0.184 0.000 0.978 120 E CA 0.343 56.873 56.400 0.217 0.000 0.839 120 E CB -0.085 29.789 29.700 0.290 0.000 0.787 120 E HN 0.596 nan 8.360 nan 0.000 0.473 121 I N 1.652 122.320 120.570 0.164 0.000 2.226 121 I HA -0.188 3.983 4.170 0.001 0.000 0.245 121 I C -0.735 175.423 176.117 0.069 0.000 1.100 121 I CA 1.042 62.407 61.300 0.108 0.000 1.374 121 I CB -0.888 37.147 38.000 0.058 0.000 1.057 121 I HN 0.020 nan 8.210 nan 0.000 0.413 122 P HA -0.123 nan 4.420 nan 0.000 0.223 122 P C 1.005 178.335 177.300 0.050 0.000 1.144 122 P CA 1.118 64.245 63.100 0.045 0.000 0.783 122 P CB 0.003 31.730 31.700 0.045 0.000 0.771 123 V N -6.314 113.640 119.914 0.068 0.000 3.253 123 V HA 0.366 4.487 4.120 0.001 0.000 0.320 123 V C 0.648 176.782 176.094 0.067 0.000 1.442 123 V CA 0.140 62.477 62.300 0.062 0.000 1.097 123 V CB -0.477 31.386 31.823 0.067 0.000 1.008 123 V HN 0.075 nan 8.190 nan 0.000 0.463 124 S N 1.344 117.090 115.700 0.076 0.000 3.706 124 S HA -0.241 4.229 4.470 0.001 0.000 0.363 124 S C 1.030 175.694 174.600 0.107 0.000 0.999 124 S CA 1.362 59.611 58.200 0.082 0.000 1.143 124 S CB -1.071 62.162 63.200 0.056 0.000 0.902 124 S HN 0.810 nan 8.310 nan 0.000 0.476 125 Q N -0.932 118.955 119.800 0.146 0.000 2.356 125 Q HA 0.189 4.530 4.340 0.001 0.000 0.205 125 Q C 0.173 176.313 176.000 0.233 0.000 0.901 125 Q CA 0.351 56.245 55.803 0.151 0.000 0.938 125 Q CB 0.388 29.207 28.738 0.136 0.000 1.081 125 Q HN 0.786 nan 8.270 nan 0.000 0.517 126 W N 2.781 124.115 121.300 0.056 0.000 1.683 126 W HA 0.332 4.993 4.660 0.002 0.000 0.295 126 W C -2.180 174.357 176.519 0.029 0.000 0.865 126 W CA -2.506 54.870 57.345 0.051 0.000 2.079 126 W CB 0.856 30.352 29.460 0.061 0.000 2.263 126 W HN -0.058 nan 8.180 nan 0.000 0.427 127 P HA -0.176 nan 4.420 nan 0.000 0.228 127 P C 0.768 178.106 177.300 0.063 0.000 1.151 127 P CA 1.613 64.781 63.100 0.113 0.000 0.770 127 P CB 0.269 32.027 31.700 0.096 0.000 0.786 128 E N -0.885 119.379 120.200 0.107 0.000 2.498 128 E HA 0.041 4.392 4.350 0.001 0.000 0.203 128 E C 1.671 178.180 176.600 -0.151 0.000 1.013 128 E CA -0.243 56.175 56.400 0.030 0.000 0.927 128 E CB -0.796 28.979 29.700 0.125 0.000 1.012 128 E HN 0.169 nan 8.360 nan 0.000 0.482 129 L N 1.070 122.017 121.223 -0.459 0.000 1.988 129 L HA -0.073 4.268 4.340 0.001 0.000 0.207 129 L C 2.021 178.636 176.870 -0.426 0.000 1.071 129 L CA 1.460 55.803 54.840 -0.829 0.000 0.744 129 L CB -0.521 40.668 42.059 -1.450 0.000 0.893 129 L HN -0.035 nan 8.230 nan 0.000 0.433 130 I N 0.403 120.798 120.570 -0.292 0.000 2.099 130 I HA -0.201 3.969 4.170 0.001 0.000 0.239 130 I C 0.071 176.114 176.117 -0.124 0.000 1.066 130 I CA 1.758 62.951 61.300 -0.177 0.000 1.324 130 I CB -2.836 35.091 38.000 -0.121 0.000 1.037 130 I HN 0.231 nan 8.210 nan 0.000 0.401 131 P HA -0.198 nan 4.420 nan 0.000 0.216 131 P C 1.768 179.030 177.300 -0.062 0.000 1.150 131 P CA 1.451 64.513 63.100 -0.062 0.000 0.843 131 P CB 0.007 31.682 31.700 -0.043 0.000 0.787 132 Q N -0.093 119.657 119.800 -0.083 0.000 2.020 132 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 132 Q C 2.047 178.006 176.000 -0.069 0.000 0.982 132 Q CA 1.741 57.504 55.803 -0.066 0.000 0.838 132 Q CB -1.331 27.361 28.738 -0.076 0.000 0.899 132 Q HN 0.156 nan 8.270 nan 0.000 0.423 133 L N -0.646 120.514 121.223 -0.105 0.000 2.012 133 L HA -0.204 4.137 4.340 0.001 0.000 0.210 133 L C 2.365 179.201 176.870 -0.056 0.000 1.073 133 L CA 1.237 56.026 54.840 -0.086 0.000 0.748 133 L CB -0.770 41.220 42.059 -0.115 0.000 0.891 133 L HN 0.129 nan 8.230 nan 0.000 0.431 134 V N 0.204 120.085 119.914 -0.055 0.000 2.287 134 V HA -0.321 3.799 4.120 0.001 0.000 0.248 134 V C 2.795 178.872 176.094 -0.028 0.000 1.053 134 V CA 1.917 64.196 62.300 -0.036 0.000 1.027 134 V CB -0.955 30.848 31.823 -0.034 0.000 0.646 134 V HN 0.502 nan 8.190 nan 0.000 0.447 135 A N 0.470 123.272 122.820 -0.029 0.000 1.902 135 A HA -0.260 4.060 4.320 0.001 0.000 0.217 135 A C 1.997 179.570 177.584 -0.017 0.000 1.181 135 A CA 2.242 54.267 52.037 -0.021 0.000 0.623 135 A CB -0.840 18.149 19.000 -0.018 0.000 0.818 135 A HN 0.605 nan 8.150 nan 0.000 0.443 136 N N -0.101 118.587 118.700 -0.019 0.000 2.192 136 N HA -0.129 4.611 4.740 0.001 0.000 0.188 136 N C 1.410 176.912 175.510 -0.014 0.000 1.013 136 N CA 1.662 54.704 53.050 -0.014 0.000 0.863 136 N CB -0.359 38.119 38.487 -0.015 0.000 0.990 136 N HN 0.339 nan 8.380 nan 0.000 0.430 137 V N -0.229 119.674 119.914 -0.018 0.000 2.426 137 V HA -0.076 4.044 4.120 0.001 0.000 0.242 137 V C 2.246 178.332 176.094 -0.013 0.000 1.036 137 V CA 1.838 64.128 62.300 -0.017 0.000 1.044 137 V CB -0.951 30.861 31.823 -0.018 0.000 0.688 137 V HN 0.466 nan 8.190 nan 0.000 0.462 138 T N -1.608 112.939 114.554 -0.012 0.000 3.035 138 T HA -0.070 4.281 4.350 0.001 0.000 0.268 138 T C 0.866 175.560 174.700 -0.010 0.000 1.109 138 T CA 0.543 62.637 62.100 -0.010 0.000 1.119 138 T CB -0.687 68.174 68.868 -0.011 0.000 0.900 138 T HN 0.384 nan 8.240 nan 0.000 0.503 139 N N 3.274 121.968 118.700 -0.010 0.000 2.452 139 N HA 0.155 4.896 4.740 0.001 0.000 0.266 139 N C -1.153 174.353 175.510 -0.008 0.000 1.209 139 N CA -1.679 51.366 53.050 -0.008 0.000 0.929 139 N CB 1.101 39.584 38.487 -0.007 0.000 1.063 139 N HN 0.048 nan 8.380 nan 0.000 0.472 140 P HA -0.173 nan 4.420 nan 0.000 0.219 140 P C -0.115 177.180 177.300 -0.008 0.000 1.146 140 P CA 1.468 64.563 63.100 -0.008 0.000 0.808 140 P CB 0.207 31.902 31.700 -0.007 0.000 0.779 141 N N -0.780 117.917 118.700 -0.006 0.000 2.412 141 N HA 0.039 4.780 4.740 0.001 0.000 0.184 141 N C 0.042 175.550 175.510 -0.004 0.000 1.101 141 N CA -0.221 52.826 53.050 -0.004 0.000 0.881 141 N CB 0.058 38.544 38.487 -0.001 0.000 0.969 141 N HN 0.053 nan 8.380 nan 0.000 0.459 142 S N 0.613 116.309 115.700 -0.005 0.000 2.549 142 S HA -0.021 4.450 4.470 0.001 0.000 0.286 142 S C 0.577 175.171 174.600 -0.009 0.000 1.314 142 S CA 0.048 58.245 58.200 -0.004 0.000 1.062 142 S CB 1.384 64.580 63.200 -0.007 0.000 0.865 142 S HN 0.149 nan 8.310 nan 0.000 0.498 143 T N 0.676 115.228 114.554 -0.003 0.000 2.754 143 T HA 0.119 4.469 4.350 0.001 0.000 0.286 143 T C 1.439 176.115 174.700 -0.040 0.000 0.997 143 T CA -0.350 61.741 62.100 -0.014 0.000 0.982 143 T CB 0.564 69.441 68.868 0.015 0.000 1.027 143 T HN 0.801 nan 8.240 nan 0.000 0.529 144 E N 0.563 120.703 120.200 -0.099 0.000 2.031 144 E HA -0.156 4.195 4.350 0.001 0.000 0.193 144 E C 0.494 177.012 176.600 -0.138 0.000 0.994 144 E CA 0.941 57.245 56.400 -0.159 0.000 0.800 144 E CB -0.184 29.352 29.700 -0.272 0.000 0.752 144 E HN 0.676 nan 8.360 nan 0.000 0.447 148 E N 1.872 122.062 120.200 -0.016 0.000 2.051 148 E HA -0.176 4.175 4.350 0.001 0.000 0.192 148 E C 1.620 178.215 176.600 -0.007 0.000 0.991 148 E CA 2.141 58.532 56.400 -0.015 0.000 0.799 148 E CB 0.106 29.803 29.700 -0.005 0.000 0.748 148 E HN 0.316 nan 8.360 nan 0.000 0.449 149 S N -0.553 115.157 115.700 0.017 0.000 2.402 149 S HA -0.114 4.357 4.470 0.001 0.000 0.229 149 S C 2.056 176.656 174.600 0.001 0.000 1.021 149 S CA 1.463 59.673 58.200 0.017 0.000 0.974 149 S CB -0.534 62.681 63.200 0.025 0.000 0.800 149 S HN 0.213 nan 8.310 nan 0.000 0.484 150 T N 2.946 117.495 114.554 -0.007 0.000 2.777 150 T HA 0.163 4.514 4.350 0.001 0.000 0.266 150 T C 1.718 176.394 174.700 -0.041 0.000 1.040 150 T CA 1.232 63.320 62.100 -0.019 0.000 1.141 150 T CB -0.493 68.363 68.868 -0.021 0.000 0.868 150 T HN 0.284 nan 8.240 nan 0.000 0.444 151 L N 0.736 121.930 121.223 -0.049 0.000 2.141 151 L HA -0.066 4.275 4.340 0.001 0.000 0.209 151 L C 2.707 179.505 176.870 -0.121 0.000 1.094 151 L CA 1.257 56.057 54.840 -0.067 0.000 0.763 151 L CB -0.519 41.505 42.059 -0.059 0.000 0.908 151 L HN 0.330 nan 8.230 nan 0.000 0.437 152 E N 0.118 120.230 120.200 -0.148 0.000 2.106 152 E HA -0.198 4.152 4.350 0.001 0.000 0.192 152 E C 2.329 178.691 176.600 -0.398 0.000 0.984 152 E CA 1.086 57.292 56.400 -0.322 0.000 0.806 152 E CB -0.172 29.380 29.700 -0.246 0.000 0.750 152 E HN 0.512 nan 8.360 nan 0.000 0.458 153 A N 1.472 124.221 122.820 -0.119 0.000 1.902 153 A HA -0.159 4.162 4.320 0.001 0.000 0.217 153 A C 2.200 179.777 177.584 -0.012 0.000 1.181 153 A CA 1.009 53.060 52.037 0.022 0.000 0.623 153 A CB -0.588 18.438 19.000 0.042 0.000 0.818 153 A HN 0.125 nan 8.150 nan 0.000 0.443 154 I N -0.269 120.270 120.570 -0.052 0.000 2.226 154 I HA -0.213 3.958 4.170 0.001 0.000 0.245 154 I C 2.702 178.811 176.117 -0.014 0.000 1.100 154 I CA 1.094 62.378 61.300 -0.027 0.000 1.374 154 I CB -0.722 37.264 38.000 -0.024 0.000 1.057 154 I HN 0.402 nan 8.210 nan 0.000 0.413 155 G N 0.193 108.933 108.800 -0.099 0.000 2.446 155 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 155 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 155 G C 1.586 176.467 174.900 -0.031 0.000 1.168 155 G CA 0.724 45.756 45.100 -0.113 0.000 0.771 155 G HN 0.353 nan 8.290 nan 0.000 0.551 156 Y N 0.490 120.808 120.300 0.030 0.000 2.128 156 Y HA -0.091 4.460 4.550 0.001 0.000 0.284 156 Y C 2.862 178.779 175.900 0.029 0.000 1.154 156 Y CA 0.550 58.667 58.100 0.027 0.000 1.149 156 Y CB -0.162 38.310 38.460 0.020 0.000 0.976 156 Y HN 0.114 nan 8.280 nan 0.000 0.505 157 I N -0.942 119.732 120.570 0.173 0.000 2.163 157 I HA -0.365 3.806 4.170 0.001 0.000 0.243 157 I C 2.319 178.492 176.117 0.093 0.000 1.085 157 I CA 1.049 62.406 61.300 0.095 0.000 1.347 157 I CB -0.633 37.387 38.000 0.034 0.000 1.044 157 I HN 0.346 nan 8.210 nan 0.000 0.408 158 C N 0.680 120.061 119.300 0.134 0.000 2.410 158 C HA -0.179 4.282 4.460 0.001 0.000 0.281 158 C C 2.625 177.742 174.990 0.212 0.000 1.318 158 C CA 1.357 60.522 59.018 0.245 0.000 1.776 158 C CB -1.347 26.565 27.740 0.287 0.000 1.942 158 C HN 0.631 nan 8.230 nan 0.000 0.508 159 Q N -1.055 118.836 119.800 0.152 0.000 2.319 159 Q HA 0.130 4.470 4.340 0.001 0.000 0.209 159 Q C 0.795 176.855 176.000 0.100 0.000 0.884 159 Q CA 0.624 56.502 55.803 0.125 0.000 0.938 159 Q CB -0.057 28.750 28.738 0.116 0.000 1.098 159 Q HN 0.528 nan 8.270 nan 0.000 0.517 160 D N 0.387 120.844 120.400 0.095 0.000 2.423 160 D HA 0.246 4.887 4.640 0.001 0.000 0.208 160 D C 0.224 176.549 176.300 0.043 0.000 1.068 160 D CA 0.135 54.172 54.000 0.062 0.000 0.860 160 D CB 1.114 41.948 40.800 0.057 0.000 0.992 160 D HN 0.225 nan 8.370 nan 0.000 0.504 161 I N 1.251 121.846 120.570 0.041 0.000 2.498 161 I HA 0.058 4.228 4.170 0.001 0.000 0.301 161 I C 0.154 176.278 176.117 0.012 0.000 0.984 161 I CA -0.753 60.554 61.300 0.012 0.000 1.204 161 I CB 1.748 39.734 38.000 -0.024 0.000 1.362 161 I HN -0.303 nan 8.210 nan 0.000 0.471 162 D N 7.002 127.404 120.400 0.003 0.000 2.434 162 D HA 0.039 4.679 4.640 0.001 0.000 0.252 162 D C -1.581 174.717 176.300 -0.003 0.000 1.185 162 D CA -1.431 52.577 54.000 0.012 0.000 0.886 162 D CB 1.268 42.073 40.800 0.008 0.000 1.148 162 D HN 0.184 nan 8.370 nan 0.000 0.483 163 P HA -0.211 nan 4.420 nan 0.000 0.218 163 P C 0.922 178.235 177.300 0.020 0.000 1.152 163 P CA 1.275 64.439 63.100 0.106 0.000 0.857 163 P CB 0.210 32.028 31.700 0.196 0.000 0.787 164 E N -0.548 119.665 120.200 0.021 0.000 2.153 164 E HA -0.189 4.162 4.350 0.001 0.000 0.194 164 E C 1.796 178.374 176.600 -0.037 0.000 0.988 164 E CA 1.023 57.429 56.400 0.010 0.000 0.811 164 E CB -1.053 28.658 29.700 0.019 0.000 0.746 164 E HN 0.396 nan 8.360 nan 0.000 0.466 165 Q N 0.147 119.908 119.800 -0.065 0.000 2.297 165 Q HA 0.083 4.424 4.340 0.001 0.000 0.204 165 Q C 2.248 178.151 176.000 -0.161 0.000 0.962 165 Q CA 0.621 56.374 55.803 -0.083 0.000 0.879 165 Q CB 0.084 28.785 28.738 -0.063 0.000 0.947 165 Q HN 0.378 nan 8.270 nan 0.000 0.462 166 L N -0.368 120.672 121.223 -0.305 0.000 2.556 166 L HA 0.041 4.381 4.340 0.001 0.000 0.226 166 L C 2.102 178.720 176.870 -0.419 0.000 1.089 166 L CA 0.079 54.598 54.840 -0.534 0.000 0.864 166 L CB -0.040 41.314 42.059 -1.174 0.000 1.067 166 L HN 0.106 nan 8.230 nan 0.000 0.477 167 Q N 0.579 120.264 119.800 -0.191 0.000 2.197 167 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 167 Q C 1.152 177.168 176.000 0.027 0.000 0.984 167 Q CA 1.662 57.487 55.803 0.037 0.000 0.869 167 Q CB -0.107 28.681 28.738 0.084 0.000 0.906 167 Q HN 0.569 nan 8.270 nan 0.000 0.426 168 D N 0.471 120.857 120.400 -0.023 0.000 2.312 168 D HA -0.085 4.556 4.640 0.001 0.000 0.211 168 D C 0.573 176.865 176.300 -0.013 0.000 0.964 168 D CA 0.993 54.987 54.000 -0.009 0.000 0.877 168 D CB 0.085 40.875 40.800 -0.017 0.000 0.924 168 D HN 0.311 nan 8.370 nan 0.000 0.515 169 K N 0.494 120.872 120.400 -0.038 0.000 2.646 169 K HA 0.154 4.474 4.320 0.001 0.000 0.206 169 K C 1.458 178.068 176.600 0.016 0.000 1.069 169 K CA -0.068 56.202 56.287 -0.029 0.000 1.067 169 K CB 0.949 33.408 32.500 -0.068 0.000 0.807 169 K HN -0.070 nan 8.250 nan 0.000 0.482 170 S N 1.074 116.823 115.700 0.081 0.000 2.348 170 S HA -0.222 4.248 4.470 0.001 0.000 0.221 170 S C 1.665 176.350 174.600 0.141 0.000 1.033 170 S CA 1.325 59.653 58.200 0.214 0.000 1.010 170 S CB -0.513 62.846 63.200 0.265 0.000 0.891 170 S HN 0.385 nan 8.310 nan 0.000 0.442 171 N N 1.224 119.969 118.700 0.076 0.000 2.149 171 N HA -0.118 4.623 4.740 0.001 0.000 0.188 171 N C 1.929 177.456 175.510 0.028 0.000 1.019 171 N CA 1.289 54.361 53.050 0.037 0.000 0.857 171 N CB -0.106 38.388 38.487 0.012 0.000 0.997 171 N HN 0.443 nan 8.380 nan 0.000 0.426 172 E N 1.304 121.519 120.200 0.024 0.000 2.007 172 E HA -0.122 4.229 4.350 0.001 0.000 0.194 172 E C 2.189 178.803 176.600 0.022 0.000 0.999 172 E CA 0.748 57.153 56.400 0.008 0.000 0.811 172 E CB -0.377 29.318 29.700 -0.009 0.000 0.762 172 E HN 0.382 nan 8.360 nan 0.000 0.450 173 I N 1.212 121.810 120.570 0.047 0.000 2.145 173 I HA -0.316 3.854 4.170 0.001 0.000 0.244 173 I C 2.639 178.803 176.117 0.078 0.000 1.075 173 I CA 1.048 62.392 61.300 0.074 0.000 1.332 173 I CB -0.317 37.777 38.000 0.157 0.000 1.033 173 I HN 0.081 nan 8.210 nan 0.000 0.410 174 L N -0.101 121.176 121.223 0.089 0.000 2.083 174 L HA -0.214 4.127 4.340 0.001 0.000 0.209 174 L C 2.645 179.537 176.870 0.036 0.000 1.083 174 L CA 1.562 56.436 54.840 0.057 0.000 0.752 174 L CB -0.632 41.455 42.059 0.046 0.000 0.899 174 L HN 0.285 nan 8.230 nan 0.000 0.433 175 T N -0.310 114.261 114.554 0.028 0.000 2.684 175 T HA -0.200 4.151 4.350 0.001 0.000 0.267 175 T C 1.907 176.619 174.700 0.021 0.000 1.036 175 T CA 1.428 63.541 62.100 0.021 0.000 1.148 175 T CB -0.175 68.692 68.868 -0.001 0.000 0.863 175 T HN 0.477 nan 8.240 nan 0.000 0.436 176 A N 0.843 123.670 122.820 0.012 0.000 1.898 176 A HA 0.016 4.337 4.320 0.001 0.000 0.216 176 A C 2.288 179.873 177.584 0.002 0.000 1.181 176 A CA 1.110 53.149 52.037 0.002 0.000 0.620 176 A CB -0.710 18.286 19.000 -0.007 0.000 0.819 176 A HN 0.516 nan 8.150 nan 0.000 0.442 177 I N -0.264 120.310 120.570 0.008 0.000 2.142 177 I HA -0.264 3.907 4.170 0.001 0.000 0.240 177 I C 2.304 178.413 176.117 -0.012 0.000 1.078 177 I CA 1.457 62.755 61.300 -0.002 0.000 1.343 177 I CB -0.330 37.674 38.000 0.008 0.000 1.046 177 I HN 0.297 nan 8.210 nan 0.000 0.405 178 I N 0.228 120.799 120.570 0.002 0.000 2.286 178 I HA -0.310 3.860 4.170 0.001 0.000 0.248 178 I C 2.630 178.748 176.117 0.000 0.000 1.115 178 I CA 1.118 62.414 61.300 -0.008 0.000 1.392 178 I CB -0.340 37.703 38.000 0.071 0.000 1.065 178 I HN 0.315 nan 8.210 nan 0.000 0.418 179 Q N 1.528 121.343 119.800 0.025 0.000 2.050 179 Q HA -0.052 4.289 4.340 0.001 0.000 0.202 179 Q C 1.355 177.349 176.000 -0.010 0.000 0.980 179 Q CA 1.563 57.379 55.803 0.020 0.000 0.840 179 Q CB -0.755 27.992 28.738 0.015 0.000 0.898 179 Q HN 0.466 nan 8.270 nan 0.000 0.424 183 K N 1.909 122.254 120.400 -0.092 0.000 2.211 183 K HA -0.156 4.164 4.320 0.001 0.000 0.204 183 K C 0.569 177.139 176.600 -0.050 0.000 1.047 183 K CA 1.814 58.058 56.287 -0.073 0.000 0.935 183 K CB 0.251 32.708 32.500 -0.073 0.000 0.728 183 K HN 0.518 nan 8.250 nan 0.000 0.452 184 E N 1.222 121.398 120.200 -0.041 0.000 2.502 184 E HA -0.028 4.323 4.350 0.001 0.000 0.194 184 E C -0.061 176.521 176.600 -0.030 0.000 1.062 184 E CA 0.169 56.552 56.400 -0.029 0.000 0.867 184 E CB -0.162 29.527 29.700 -0.019 0.000 0.888 184 E HN 0.278 nan 8.360 nan 0.000 0.510 185 E N 2.368 122.546 120.200 -0.036 0.000 2.480 185 E HA -0.014 4.337 4.350 0.001 0.000 0.258 185 E C -1.576 175.002 176.600 -0.037 0.000 0.984 185 E CA -1.502 54.876 56.400 -0.037 0.000 0.930 185 E CB 1.122 30.796 29.700 -0.042 0.000 0.936 185 E HN -0.026 nan 8.360 nan 0.000 0.466 186 P HA -0.044 nan 4.420 nan 0.000 0.220 186 P C 0.192 177.467 177.300 -0.042 0.000 1.152 186 P CA 0.649 63.727 63.100 -0.037 0.000 0.812 186 P CB 0.388 32.066 31.700 -0.036 0.000 0.792 187 S N -0.388 115.283 115.700 -0.050 0.000 2.480 187 S HA 0.211 4.682 4.470 0.001 0.000 0.286 187 S C 1.080 175.650 174.600 -0.049 0.000 1.180 187 S CA -0.632 57.535 58.200 -0.056 0.000 1.075 187 S CB -0.000 63.156 63.200 -0.074 0.000 0.996 187 S HN -0.131 nan 8.310 nan 0.000 0.487 188 N N 4.121 122.795 118.700 -0.043 0.000 2.409 188 N HA 0.006 4.747 4.740 0.001 0.000 0.179 188 N C 1.060 176.548 175.510 -0.037 0.000 1.032 188 N CA 0.576 53.603 53.050 -0.038 0.000 0.898 188 N CB -0.210 38.259 38.487 -0.031 0.000 0.971 188 N HN 0.586 nan 8.380 nan 0.000 0.441 189 N N 0.214 118.890 118.700 -0.041 0.000 2.216 189 N HA -0.037 4.703 4.740 0.001 0.000 0.183 189 N C 1.740 177.226 175.510 -0.041 0.000 1.017 189 N CA 0.478 53.507 53.050 -0.036 0.000 0.861 189 N CB -0.177 38.288 38.487 -0.037 0.000 0.986 189 N HN 0.026 nan 8.380 nan 0.000 0.428 190 V N 1.736 121.620 119.914 -0.050 0.000 2.358 190 V HA -0.167 3.953 4.120 0.001 0.000 0.246 190 V C 2.241 178.308 176.094 -0.046 0.000 1.047 190 V CA 1.431 63.702 62.300 -0.049 0.000 1.035 190 V CB -0.343 31.449 31.823 -0.052 0.000 0.658 190 V HN 0.249 nan 8.190 nan 0.000 0.452 191 K N -0.453 119.919 120.400 -0.046 0.000 2.057 191 K HA -0.190 4.131 4.320 0.001 0.000 0.207 191 K C 2.095 178.668 176.600 -0.045 0.000 1.049 191 K CA 1.418 57.676 56.287 -0.047 0.000 0.931 191 K CB -0.361 32.111 32.500 -0.048 0.000 0.714 191 K HN 0.254 nan 8.250 nan 0.000 0.440 192 L N 1.013 122.212 121.223 -0.040 0.000 2.046 192 L HA -0.096 4.245 4.340 0.001 0.000 0.208 192 L C 2.134 178.978 176.870 -0.042 0.000 1.077 192 L CA 1.832 56.650 54.840 -0.036 0.000 0.747 192 L CB -0.819 41.224 42.059 -0.028 0.000 0.896 192 L HN 0.114 nan 8.230 nan 0.000 0.432 193 A N -0.605 122.187 122.820 -0.047 0.000 1.933 193 A HA -0.078 4.243 4.320 0.001 0.000 0.218 193 A C 2.429 179.975 177.584 -0.065 0.000 1.175 193 A CA 1.793 53.792 52.037 -0.063 0.000 0.628 193 A CB -1.054 17.908 19.000 -0.064 0.000 0.814 193 A HN 0.567 nan 8.150 nan 0.000 0.444 194 A N -1.142 121.646 122.820 -0.053 0.000 1.898 194 A HA -0.037 4.284 4.320 0.001 0.000 0.216 194 A C 2.296 179.853 177.584 -0.046 0.000 1.181 194 A CA 2.147 54.155 52.037 -0.048 0.000 0.620 194 A CB -1.161 17.811 19.000 -0.046 0.000 0.819 194 A HN 0.408 nan 8.150 nan 0.000 0.442 195 T N 0.718 115.244 114.554 -0.046 0.000 2.821 195 T HA -0.113 4.237 4.350 0.001 0.000 0.267 195 T C 1.812 176.490 174.700 -0.037 0.000 1.046 195 T CA 1.442 63.517 62.100 -0.043 0.000 1.139 195 T CB -0.381 68.462 68.868 -0.043 0.000 0.871 195 T HN 0.448 nan 8.240 nan 0.000 0.454 196 N N 1.377 120.053 118.700 -0.041 0.000 2.223 196 N HA 0.032 4.773 4.740 0.001 0.000 0.185 196 N C 1.988 177.474 175.510 -0.040 0.000 1.016 196 N CA 1.162 54.189 53.050 -0.039 0.000 0.863 196 N CB -0.450 38.009 38.487 -0.047 0.000 0.983 196 N HN 0.437 nan 8.380 nan 0.000 0.429 197 A N 0.486 123.277 122.820 -0.047 0.000 1.968 197 A HA -0.027 4.293 4.320 0.001 0.000 0.217 197 A C 2.153 179.725 177.584 -0.019 0.000 1.169 197 A CA 0.679 52.695 52.037 -0.035 0.000 0.638 197 A CB -0.527 18.449 19.000 -0.039 0.000 0.812 197 A HN 0.235 nan 8.150 nan 0.000 0.446 198 L N -0.654 120.554 121.223 -0.025 0.000 2.046 198 L HA -0.099 4.242 4.340 0.001 0.000 0.208 198 L C 2.147 178.995 176.870 -0.037 0.000 1.077 198 L CA 1.809 56.636 54.840 -0.023 0.000 0.747 198 L CB -0.669 41.381 42.059 -0.015 0.000 0.896 198 L HN 0.304 nan 8.230 nan 0.000 0.432 199 L N 0.062 121.266 121.223 -0.032 0.000 2.042 199 L HA -0.255 4.085 4.340 0.001 0.000 0.210 199 L C 2.087 178.928 176.870 -0.049 0.000 1.076 199 L CA 2.129 56.947 54.840 -0.038 0.000 0.749 199 L CB -1.048 40.995 42.059 -0.026 0.000 0.893 199 L HN 0.496 nan 8.230 nan 0.000 0.432 200 N N -1.492 117.189 118.700 -0.032 0.000 2.354 200 N HA -0.120 4.621 4.740 0.001 0.000 0.179 200 N C 1.648 177.124 175.510 -0.057 0.000 1.021 200 N CA 0.957 54.002 53.050 -0.009 0.000 0.887 200 N CB -0.077 38.433 38.487 0.039 0.000 0.974 200 N HN 0.465 nan 8.380 nan 0.000 0.437 201 S N 0.688 116.297 115.700 -0.150 0.000 2.561 201 S HA 0.083 4.554 4.470 0.001 0.000 0.225 201 S C 1.615 175.821 174.600 -0.655 0.000 0.977 201 S CA 0.165 58.042 58.200 -0.538 0.000 0.926 201 S CB -0.377 62.591 63.200 -0.386 0.000 0.769 201 S HN 0.240 nan 8.310 nan 0.000 0.533 202 L N 0.920 121.963 121.223 -0.301 0.000 2.549 202 L HA 0.042 4.383 4.340 0.001 0.000 0.230 202 L C 2.331 179.071 176.870 -0.217 0.000 1.162 202 L CA 0.776 55.474 54.840 -0.236 0.000 0.834 202 L CB -0.439 41.516 42.059 -0.173 0.000 0.947 202 L HN 0.332 nan 8.230 nan 0.000 0.452 203 E N 0.123 120.193 120.200 -0.216 0.000 2.371 203 E HA -0.079 4.272 4.350 0.001 0.000 0.194 203 E C 1.015 177.634 176.600 0.032 0.000 1.012 203 E CA 0.717 57.078 56.400 -0.066 0.000 0.860 203 E CB 0.324 30.044 29.700 0.033 0.000 0.811 203 E HN 0.631 nan 8.360 nan 0.000 0.502 204 F N -1.405 118.577 119.950 0.054 0.000 2.880 204 F HA 0.301 4.829 4.527 0.001 0.000 0.328 204 F C 0.711 176.570 175.800 0.098 0.000 1.146 204 F CA -0.366 57.673 58.000 0.065 0.000 1.135 204 F CB -0.300 38.729 39.000 0.049 0.000 1.151 204 F HN -0.214 nan 8.300 nan 0.000 0.523 205 T N -3.142 111.356 114.554 -0.092 0.000 3.258 205 T HA 0.229 4.580 4.350 0.001 0.000 0.263 205 T C 1.250 176.098 174.700 0.248 0.000 0.983 205 T CA -0.315 61.841 62.100 0.093 0.000 0.907 205 T CB 0.193 69.078 68.868 0.028 0.000 1.096 205 T HN 0.322 nan 8.240 nan 0.000 0.556 206 K N 1.366 121.907 120.400 0.235 0.000 2.032 206 K HA -0.034 4.287 4.320 0.001 0.000 0.209 206 K C 2.535 179.286 176.600 0.251 0.000 1.048 206 K CA 1.379 57.845 56.287 0.298 0.000 0.927 206 K CB -0.474 32.173 32.500 0.246 0.000 0.712 206 K HN 0.482 nan 8.250 nan 0.000 0.441 207 A N 1.779 124.713 122.820 0.190 0.000 1.978 207 A HA -0.189 4.132 4.320 0.001 0.000 0.220 207 A C 1.683 179.326 177.584 0.098 0.000 1.170 207 A CA 1.657 53.777 52.037 0.137 0.000 0.636 207 A CB -0.463 18.607 19.000 0.116 0.000 0.810 207 A HN 0.362 nan 8.150 nan 0.000 0.448 208 N N -1.088 117.677 118.700 0.109 0.000 2.216 208 N HA -0.068 4.673 4.740 0.001 0.000 0.183 208 N C 1.243 176.684 175.510 -0.115 0.000 1.017 208 N CA 1.214 54.270 53.050 0.009 0.000 0.861 208 N CB -0.415 38.088 38.487 0.026 0.000 0.986 208 N HN 0.515 nan 8.380 nan 0.000 0.428 209 F N 1.628 121.493 119.950 -0.143 0.000 2.456 209 F HA 0.034 4.562 4.527 0.001 0.000 0.298 209 F C 1.654 177.290 175.800 -0.273 0.000 1.104 209 F CA 0.568 58.381 58.000 -0.311 0.000 1.435 209 F CB 0.106 38.668 39.000 -0.729 0.000 1.078 209 F HN -0.107 nan 8.300 nan 0.000 0.546 210 D N 0.084 120.521 120.400 0.061 0.000 2.363 210 D HA -0.041 4.600 4.640 0.001 0.000 0.220 210 D C 0.350 176.598 176.300 -0.088 0.000 0.994 210 D CA 0.630 54.666 54.000 0.059 0.000 0.890 210 D CB -0.135 40.778 40.800 0.188 0.000 0.906 210 D HN 0.225 nan 8.370 nan 0.000 0.530 211 K N 1.623 121.951 120.400 -0.120 0.000 2.257 211 K HA 0.077 4.397 4.320 0.001 0.000 0.270 211 K C 1.052 177.551 176.600 -0.168 0.000 1.098 211 K CA -0.169 56.049 56.287 -0.115 0.000 0.943 211 K CB 1.392 33.842 32.500 -0.082 0.000 1.316 211 K HN -0.006 nan 8.250 nan 0.000 0.447 212 E N 1.747 121.845 120.200 -0.170 0.000 2.301 212 E HA -0.317 4.034 4.350 0.001 0.000 0.202 212 E C 1.302 177.862 176.600 -0.066 0.000 1.017 212 E CA 1.511 57.822 56.400 -0.148 0.000 0.831 212 E CB 0.260 29.895 29.700 -0.107 0.000 0.742 212 E HN 0.501 nan 8.360 nan 0.000 0.491 213 S N -0.164 115.500 115.700 -0.060 0.000 2.348 213 S HA -0.151 4.320 4.470 0.001 0.000 0.219 213 S C 1.894 176.483 174.600 -0.018 0.000 1.033 213 S CA 1.235 59.423 58.200 -0.019 0.000 0.974 213 S CB -0.155 63.021 63.200 -0.039 0.000 0.868 213 S HN 0.450 nan 8.310 nan 0.000 0.459 214 E N 0.822 120.968 120.200 -0.090 0.000 2.107 214 E HA -0.092 4.258 4.350 0.001 0.000 0.191 214 E C 2.333 178.817 176.600 -0.194 0.000 0.982 214 E CA 0.624 56.950 56.400 -0.124 0.000 0.809 214 E CB -0.196 29.409 29.700 -0.157 0.000 0.756 214 E HN 0.380 nan 8.360 nan 0.000 0.459 215 R N 0.119 120.451 120.500 -0.280 0.000 2.091 215 R HA -0.238 4.103 4.340 0.001 0.000 0.238 215 R C 2.486 178.670 176.300 -0.193 0.000 1.136 215 R CA 1.941 57.796 56.100 -0.408 0.000 0.959 215 R CB -0.595 29.498 30.300 -0.345 0.000 0.856 215 R HN 0.486 nan 8.270 nan 0.000 0.437 216 H N -1.014 118.012 119.070 -0.073 0.000 2.352 216 H HA -0.203 4.354 4.556 0.002 0.000 0.299 216 H C 1.826 177.160 175.328 0.010 0.000 1.097 216 H CA 1.902 57.979 56.048 0.048 0.000 1.311 216 H CB -0.178 29.643 29.762 0.097 0.000 1.377 216 H HN 0.246 nan 8.280 nan 0.000 0.504 217 F N 1.504 121.204 119.950 -0.417 0.000 2.146 217 F HA 0.037 4.565 4.527 0.002 0.000 0.298 217 F C 1.420 177.016 175.800 -0.340 0.000 1.096 217 F CA 0.496 58.225 58.000 -0.451 0.000 1.275 217 F CB -0.292 38.527 39.000 -0.302 0.000 1.008 217 F HN 0.010 nan 8.300 nan 0.000 0.480 221 V N 1.308 120.952 119.914 -0.449 0.000 2.427 221 V HA -0.158 3.963 4.120 0.001 0.000 0.248 221 V C 2.205 178.158 176.094 -0.234 0.000 1.051 221 V CA 1.912 63.983 62.300 -0.381 0.000 1.048 221 V CB -0.200 31.343 31.823 -0.467 0.000 0.666 221 V HN 0.282 nan 8.190 nan 0.000 0.456 222 V N -1.124 118.666 119.914 -0.206 0.000 2.358 222 V HA -0.252 3.869 4.120 0.001 0.000 0.246 222 V C 2.501 178.520 176.094 -0.125 0.000 1.047 222 V CA 2.102 64.320 62.300 -0.137 0.000 1.035 222 V CB -0.684 31.077 31.823 -0.104 0.000 0.658 222 V HN 0.628 nan 8.190 nan 0.000 0.452 223 C N -0.056 119.161 119.300 -0.138 0.000 2.440 223 C HA -0.120 4.341 4.460 0.001 0.000 0.278 223 C C 2.662 177.593 174.990 -0.099 0.000 1.295 223 C CA 0.799 59.751 59.018 -0.109 0.000 1.738 223 C CB -0.963 26.723 27.740 -0.091 0.000 1.987 223 C HN 0.624 nan 8.230 nan 0.000 0.492 224 E N 1.207 121.338 120.200 -0.116 0.000 2.077 224 E HA -0.161 4.190 4.350 0.001 0.000 0.193 224 E C 2.386 178.933 176.600 -0.088 0.000 0.989 224 E CA 1.318 57.658 56.400 -0.100 0.000 0.800 224 E CB -0.310 29.318 29.700 -0.121 0.000 0.746 224 E HN 0.654 nan 8.360 nan 0.000 0.452 225 A N 1.433 124.194 122.820 -0.098 0.000 2.032 225 A HA -0.207 4.114 4.320 0.001 0.000 0.221 225 A C 2.392 179.935 177.584 -0.068 0.000 1.165 225 A CA 2.039 54.028 52.037 -0.081 0.000 0.645 225 A CB -1.096 17.855 19.000 -0.083 0.000 0.807 225 A HN 0.415 nan 8.150 nan 0.000 0.453 226 T N -3.427 111.083 114.554 -0.073 0.000 3.113 226 T HA -0.034 4.317 4.350 0.001 0.000 0.263 226 T C 1.305 175.969 174.700 -0.059 0.000 1.143 226 T CA 1.202 63.261 62.100 -0.068 0.000 1.090 226 T CB -0.096 68.722 68.868 -0.083 0.000 0.922 226 T HN 0.416 nan 8.240 nan 0.000 0.521 227 Q N -0.026 119.740 119.800 -0.056 0.000 2.282 227 Q HA 0.271 4.611 4.340 0.001 0.000 0.206 227 Q C 1.028 177.003 176.000 -0.041 0.000 0.878 227 Q CA -0.212 55.563 55.803 -0.047 0.000 0.944 227 Q CB -0.393 28.318 28.738 -0.045 0.000 1.100 227 Q HN 0.652 nan 8.270 nan 0.000 0.509 228 C N 2.926 122.199 119.300 -0.044 0.000 2.611 228 C HA 0.087 4.548 4.460 0.001 0.000 0.416 228 C C -0.885 174.085 174.990 -0.032 0.000 1.366 228 C CA -1.017 57.977 59.018 -0.039 0.000 1.761 228 C CB 0.359 28.074 27.740 -0.042 0.000 2.619 228 C HN 0.239 nan 8.230 nan 0.000 0.606 229 P HA -0.025 nan 4.420 nan 0.000 0.226 229 P C 0.044 177.331 177.300 -0.021 0.000 1.153 229 P CA 1.040 64.126 63.100 -0.023 0.000 0.777 229 P CB -0.094 31.594 31.700 -0.021 0.000 0.794 230 D N -0.714 119.672 120.400 -0.023 0.000 2.336 230 D HA 0.013 4.653 4.640 0.001 0.000 0.249 230 D C 0.774 177.062 176.300 -0.020 0.000 1.213 230 D CA 0.287 54.275 54.000 -0.020 0.000 0.870 230 D CB 0.755 41.542 40.800 -0.022 0.000 1.076 230 D HN -0.054 nan 8.370 nan 0.000 0.483 231 T N 4.231 118.775 114.554 -0.016 0.000 2.778 231 T HA -0.195 4.155 4.350 0.001 0.000 0.269 231 T C 1.879 176.570 174.700 -0.014 0.000 1.050 231 T CA 1.187 63.277 62.100 -0.015 0.000 1.137 231 T CB 0.101 68.963 68.868 -0.011 0.000 0.860 231 T HN 0.493 nan 8.240 nan 0.000 0.468 232 R N 0.309 120.802 120.500 -0.012 0.000 2.081 232 R HA -0.030 4.311 4.340 0.001 0.000 0.235 232 R C 2.499 178.790 176.300 -0.016 0.000 1.131 232 R CA 1.008 57.102 56.100 -0.010 0.000 0.960 232 R CB -0.712 29.584 30.300 -0.007 0.000 0.856 232 R HN 0.258 nan 8.270 nan 0.000 0.436 233 V N 1.073 120.974 119.914 -0.022 0.000 2.270 233 V HA -0.250 3.870 4.120 0.001 0.000 0.245 233 V C 2.507 178.582 176.094 -0.032 0.000 1.043 233 V CA 1.847 64.130 62.300 -0.030 0.000 1.014 233 V CB -0.604 31.198 31.823 -0.035 0.000 0.645 233 V HN 0.313 nan 8.190 nan 0.000 0.447 234 R N 0.003 120.484 120.500 -0.031 0.000 2.096 234 R HA -0.186 4.154 4.340 0.001 0.000 0.240 234 R C 2.210 178.492 176.300 -0.030 0.000 1.139 234 R CA 2.199 58.279 56.100 -0.035 0.000 0.952 234 R CB -0.449 29.831 30.300 -0.032 0.000 0.854 234 R HN 0.393 nan 8.270 nan 0.000 0.436 235 V N 0.912 120.814 119.914 -0.020 0.000 2.343 235 V HA -0.220 3.901 4.120 0.001 0.000 0.247 235 V C 2.497 178.584 176.094 -0.011 0.000 1.051 235 V CA 1.899 64.192 62.300 -0.011 0.000 1.036 235 V CB -0.721 31.100 31.823 -0.002 0.000 0.654 235 V HN 0.577 nan 8.190 nan 0.000 0.451 236 A N -0.096 122.714 122.820 -0.016 0.000 1.930 236 A HA -0.064 4.257 4.320 0.001 0.000 0.217 236 A C 2.425 179.995 177.584 -0.023 0.000 1.175 236 A CA 1.934 53.961 52.037 -0.017 0.000 0.627 236 A CB -0.703 18.284 19.000 -0.022 0.000 0.815 236 A HN 0.551 nan 8.150 nan 0.000 0.443 237 A N -0.001 122.799 122.820 -0.032 0.000 1.877 237 A HA -0.065 4.255 4.320 0.001 0.000 0.216 237 A C 2.161 179.724 177.584 -0.036 0.000 1.186 237 A CA 1.513 53.525 52.037 -0.042 0.000 0.620 237 A CB -0.700 18.267 19.000 -0.056 0.000 0.822 237 A HN 0.469 nan 8.150 nan 0.000 0.443 238 L N -0.803 120.398 121.223 -0.036 0.000 2.042 238 L HA -0.296 4.044 4.340 0.001 0.000 0.210 238 L C 2.906 179.780 176.870 0.007 0.000 1.076 238 L CA 1.769 56.591 54.840 -0.031 0.000 0.749 238 L CB -0.713 41.327 42.059 -0.031 0.000 0.893 238 L HN 0.506 nan 8.230 nan 0.000 0.432 239 Q N -0.326 119.478 119.800 0.007 0.000 2.135 239 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 239 Q C 2.067 178.073 176.000 0.010 0.000 0.981 239 Q CA 1.375 57.187 55.803 0.014 0.000 0.856 239 Q CB -0.161 28.579 28.738 0.004 0.000 0.902 239 Q HN 0.538 nan 8.270 nan 0.000 0.425 240 N N 0.417 119.118 118.700 0.002 0.000 2.106 240 N HA -0.108 4.633 4.740 0.001 0.000 0.188 240 N C 1.903 177.429 175.510 0.026 0.000 1.029 240 N CA 0.939 53.990 53.050 0.002 0.000 0.848 240 N CB -0.129 38.357 38.487 -0.002 0.000 1.007 240 N HN 0.240 nan 8.380 nan 0.000 0.423 241 L N 0.806 122.056 121.223 0.044 0.000 2.042 241 L HA -0.146 4.194 4.340 0.001 0.000 0.210 241 L C 2.375 179.365 176.870 0.200 0.000 1.076 241 L CA 0.867 55.776 54.840 0.114 0.000 0.749 241 L CB -0.574 41.516 42.059 0.052 0.000 0.893 241 L HN -0.030 nan 8.230 nan 0.000 0.432 242 V N 0.092 120.107 119.914 0.168 0.000 2.287 242 V HA -0.305 3.816 4.120 0.001 0.000 0.248 242 V C 2.575 178.652 176.094 -0.028 0.000 1.053 242 V CA 2.066 64.429 62.300 0.105 0.000 1.027 242 V CB -0.485 31.386 31.823 0.080 0.000 0.646 242 V HN 0.368 nan 8.190 nan 0.000 0.447 243 K N 0.115 120.496 120.400 -0.031 0.000 2.057 243 K HA -0.029 4.292 4.320 0.001 0.000 0.206 243 K C 0.921 177.451 176.600 -0.117 0.000 1.050 243 K CA 1.008 57.243 56.287 -0.086 0.000 0.935 243 K CB -0.437 32.014 32.500 -0.082 0.000 0.715 243 K HN 0.435 nan 8.250 nan 0.000 0.439 247 L N 0.323 121.325 121.223 -0.368 0.000 2.609 247 L HA 0.590 4.930 4.340 0.001 0.000 0.230 247 L C -0.424 175.850 176.870 -0.993 0.000 1.064 247 L CA 0.912 55.320 54.840 -0.721 0.000 0.873 247 L CB 0.149 41.648 42.059 -0.933 0.000 1.139 247 L HN 0.546 nan 8.230 nan 0.000 0.490 248 Y N -2.760 117.465 120.300 -0.125 0.000 2.555 248 Y HA 0.111 4.661 4.550 0.001 0.000 0.317 248 Y C 0.906 176.765 175.900 -0.069 0.000 0.928 248 Y CA -0.622 57.403 58.100 -0.125 0.000 1.116 248 Y CB -0.199 38.290 38.460 0.047 0.000 1.169 248 Y HN 0.021 nan 8.280 nan 0.000 0.627 249 Y N 1.170 121.417 120.300 -0.089 0.000 2.193 249 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 249 Y C 2.029 177.946 175.900 0.028 0.000 1.166 249 Y CA 1.892 59.970 58.100 -0.038 0.000 1.181 249 Y CB 0.288 38.691 38.460 -0.096 0.000 0.976 249 Y HN 0.277 nan 8.280 nan 0.000 0.520 250 Q N -0.427 119.333 119.800 -0.066 0.000 2.364 250 Q HA -0.100 4.241 4.340 0.001 0.000 0.207 250 Q C -0.069 175.943 176.000 0.019 0.000 0.970 250 Q CA 1.008 56.756 55.803 -0.092 0.000 0.888 250 Q CB -0.352 28.309 28.738 -0.128 0.000 0.951 250 Q HN 0.582 nan 8.270 nan 0.000 0.469 254 T N 0.231 114.586 114.554 -0.333 0.000 2.985 254 T HA 0.089 4.439 4.350 0.001 0.000 0.266 254 T C 0.200 174.509 174.700 -0.652 0.000 1.076 254 T CA 1.049 62.782 62.100 -0.610 0.000 1.135 254 T CB -0.132 68.109 68.868 -1.045 0.000 0.890 254 T HN 0.132 nan 8.240 nan 0.000 0.480 258 P HA 0.333 nan 4.420 nan 0.000 0.219 258 P C 1.387 178.734 177.300 0.078 0.000 1.150 258 P CA 2.160 65.294 63.100 0.057 0.000 0.814 258 P CB 0.328 32.060 31.700 0.054 0.000 0.787 259 A N -1.982 120.897 122.820 0.099 0.000 1.786 259 A HA 0.169 4.490 4.320 0.001 0.000 0.208 259 A C 1.835 179.442 177.584 0.039 0.000 1.787 259 A CA -0.092 51.986 52.037 0.069 0.000 1.125 259 A CB -0.813 18.225 19.000 0.063 0.000 1.082 259 A HN -0.058 nan 8.150 nan 0.000 0.534 260 L N -0.607 120.634 121.223 0.030 0.000 2.034 260 L HA -0.261 4.080 4.340 0.001 0.000 0.217 260 L C 2.492 179.316 176.870 -0.076 0.000 1.077 260 L CA 2.462 57.244 54.840 -0.096 0.000 0.769 260 L CB -0.796 41.239 42.059 -0.040 0.000 0.890 260 L HN 0.551 nan 8.230 nan 0.000 0.435 261 F N 0.799 120.743 119.950 -0.010 0.000 2.046 261 F HA -0.287 4.241 4.527 0.001 0.000 0.297 261 F C 2.511 178.335 175.800 0.040 0.000 1.123 261 F CA 1.732 59.804 58.000 0.120 0.000 1.199 261 F CB -0.352 38.709 39.000 0.102 0.000 0.972 261 F HN 0.003 nan 8.300 nan 0.000 0.474 262 A N 0.541 123.423 122.820 0.104 0.000 1.902 262 A HA -0.140 4.181 4.320 0.001 0.000 0.217 262 A C 2.292 179.807 177.584 -0.115 0.000 1.181 262 A CA 1.928 53.945 52.037 -0.034 0.000 0.623 262 A CB -1.245 17.799 19.000 0.073 0.000 0.818 262 A HN 0.544 nan 8.150 nan 0.000 0.443 263 I N 0.156 120.661 120.570 -0.108 0.000 2.113 263 I HA -0.271 3.900 4.170 0.001 0.000 0.238 263 I C 2.981 178.991 176.117 -0.179 0.000 1.070 263 I CA 2.027 63.244 61.300 -0.139 0.000 1.332 263 I CB -0.653 37.251 38.000 -0.161 0.000 1.044 263 I HN 0.561 nan 8.210 nan 0.000 0.402 264 T N -0.420 113.977 114.554 -0.262 0.000 2.746 264 T HA -0.127 4.224 4.350 0.001 0.000 0.267 264 T C 1.930 176.597 174.700 -0.056 0.000 1.039 264 T CA 0.877 62.844 62.100 -0.222 0.000 1.142 264 T CB -0.429 68.168 68.868 -0.452 0.000 0.866 264 T HN 0.081 nan 8.240 nan 0.000 0.444 265 I N 1.853 122.338 120.570 -0.142 0.000 2.286 265 I HA -0.064 4.107 4.170 0.001 0.000 0.248 265 I C 2.663 178.691 176.117 -0.148 0.000 1.115 265 I CA 1.508 62.670 61.300 -0.229 0.000 1.392 265 I CB -1.180 36.500 38.000 -0.532 0.000 1.065 265 I HN 0.354 nan 8.210 nan 0.000 0.418 266 E N 1.304 121.425 120.200 -0.131 0.000 2.152 266 E HA 0.001 4.352 4.350 0.001 0.000 0.192 266 E C 1.209 177.769 176.600 -0.067 0.000 0.983 266 E CA 0.691 57.040 56.400 -0.086 0.000 0.818 266 E CB -0.064 29.590 29.700 -0.075 0.000 0.758 266 E HN 0.402 nan 8.360 nan 0.000 0.467 270 S N 1.175 116.852 115.700 -0.039 0.000 2.572 270 S HA 0.015 4.485 4.470 0.001 0.000 0.279 270 S C 0.631 175.211 174.600 -0.033 0.000 1.341 270 S CA 0.025 58.205 58.200 -0.033 0.000 1.043 270 S CB 0.567 63.749 63.200 -0.030 0.000 0.887 270 S HN 0.101 nan 8.310 nan 0.000 0.516 271 D N 2.313 122.696 120.400 -0.028 0.000 2.347 271 D HA 0.135 4.776 4.640 0.001 0.000 0.213 271 D C 0.176 176.461 176.300 -0.025 0.000 0.985 271 D CA 0.526 54.510 54.000 -0.027 0.000 0.879 271 D CB 0.003 40.790 40.800 -0.021 0.000 0.919 271 D HN 0.515 nan 8.370 nan 0.000 0.526 272 I N 1.507 122.063 120.570 -0.023 0.000 2.337 272 I HA -0.001 4.170 4.170 0.001 0.000 0.291 272 I C 1.049 177.153 176.117 -0.021 0.000 1.046 272 I CA -0.420 60.869 61.300 -0.018 0.000 1.324 272 I CB 1.291 39.282 38.000 -0.015 0.000 1.409 272 I HN -0.331 nan 8.210 nan 0.000 0.494 273 D N 3.440 123.828 120.400 -0.021 0.000 2.123 273 D HA -0.216 4.425 4.640 0.001 0.000 0.196 273 D C 1.876 178.169 176.300 -0.012 0.000 0.992 273 D CA 1.350 55.334 54.000 -0.027 0.000 0.833 273 D CB 0.167 40.951 40.800 -0.027 0.000 0.954 273 D HN 0.517 nan 8.370 nan 0.000 0.455 274 E N 0.014 120.216 120.200 0.002 0.000 2.204 274 E HA -0.097 4.253 4.350 0.001 0.000 0.195 274 E C 1.863 178.472 176.600 0.015 0.000 0.990 274 E CA 0.393 56.804 56.400 0.018 0.000 0.821 274 E CB -0.065 29.646 29.700 0.019 0.000 0.750 274 E HN 0.110 nan 8.360 nan 0.000 0.477 275 V N 0.215 120.129 119.914 0.001 0.000 2.346 275 V HA -0.146 3.975 4.120 0.001 0.000 0.244 275 V C 2.293 178.386 176.094 -0.002 0.000 1.037 275 V CA 1.572 63.869 62.300 -0.005 0.000 1.029 275 V CB -0.799 31.014 31.823 -0.016 0.000 0.663 275 V HN 0.394 nan 8.190 nan 0.000 0.454 276 A N -0.206 122.607 122.820 -0.012 0.000 1.908 276 A HA -0.173 4.148 4.320 0.001 0.000 0.218 276 A C 2.219 179.805 177.584 0.003 0.000 1.181 276 A CA 1.774 53.802 52.037 -0.016 0.000 0.627 276 A CB -0.575 18.400 19.000 -0.042 0.000 0.818 276 A HN 0.492 nan 8.150 nan 0.000 0.445 277 L N -1.345 119.882 121.223 0.007 0.000 2.046 277 L HA -0.242 4.099 4.340 0.001 0.000 0.208 277 L C 2.880 179.809 176.870 0.099 0.000 1.077 277 L CA 1.588 56.455 54.840 0.045 0.000 0.747 277 L CB -0.427 41.679 42.059 0.079 0.000 0.896 277 L HN 0.359 nan 8.230 nan 0.000 0.432 278 Q N 0.008 119.855 119.800 0.078 0.000 2.084 278 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 278 Q C 2.149 178.214 176.000 0.108 0.000 0.978 278 Q CA 1.788 57.642 55.803 0.085 0.000 0.844 278 Q CB -0.693 28.072 28.738 0.046 0.000 0.898 278 Q HN 0.470 nan 8.270 nan 0.000 0.426 279 G N 0.038 108.889 108.800 0.085 0.000 2.421 279 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 279 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 279 G C 1.420 176.478 174.900 0.264 0.000 1.171 279 G CA 0.854 46.030 45.100 0.127 0.000 0.775 279 G HN 0.390 nan 8.290 nan 0.000 0.543 280 I N 0.408 121.094 120.570 0.194 0.000 2.286 280 I HA -0.129 4.042 4.170 0.001 0.000 0.248 280 I C 2.630 178.894 176.117 0.244 0.000 1.115 280 I CA 1.367 62.795 61.300 0.215 0.000 1.392 280 I CB -0.184 37.874 38.000 0.097 0.000 1.065 280 I HN 0.285 nan 8.210 nan 0.000 0.418 281 E N 0.888 121.214 120.200 0.210 0.000 2.106 281 E HA -0.260 4.090 4.350 0.001 0.000 0.192 281 E C 2.157 178.831 176.600 0.124 0.000 0.984 281 E CA 1.067 57.571 56.400 0.174 0.000 0.806 281 E CB -0.089 29.703 29.700 0.155 0.000 0.750 281 E HN 0.406 nan 8.360 nan 0.000 0.458 282 F N -0.264 119.674 119.950 -0.020 0.000 2.069 282 F HA -0.213 4.315 4.527 0.001 0.000 0.298 282 F C 1.513 177.150 175.800 -0.271 0.000 1.113 282 F CA 1.909 59.797 58.000 -0.185 0.000 1.214 282 F CB -0.387 38.440 39.000 -0.289 0.000 0.978 282 F HN 0.100 nan 8.300 nan 0.000 0.474 283 W N 0.046 121.478 121.300 0.220 0.000 2.467 283 W HA -0.067 4.594 4.660 0.001 0.000 0.275 283 W C 2.700 179.239 176.519 0.034 0.000 1.239 283 W CA 1.147 58.566 57.345 0.122 0.000 1.266 283 W CB -0.687 28.874 29.460 0.168 0.000 1.112 283 W HN -0.121 nan 8.180 nan 0.000 0.576 284 S N 0.299 116.117 115.700 0.197 0.000 2.383 284 S HA -0.186 4.285 4.470 0.001 0.000 0.227 284 S C 1.513 176.124 174.600 0.019 0.000 1.026 284 S CA 1.460 59.734 58.200 0.124 0.000 0.981 284 S CB -0.415 62.864 63.200 0.131 0.000 0.818 284 S HN 0.273 nan 8.310 nan 0.000 0.472 285 N N 1.211 119.863 118.700 -0.080 0.000 2.142 285 N HA -0.026 4.715 4.740 0.001 0.000 0.186 285 N C 1.622 177.019 175.510 -0.188 0.000 1.023 285 N CA 0.779 53.730 53.050 -0.164 0.000 0.852 285 N CB -0.638 37.696 38.487 -0.256 0.000 0.998 285 N HN 0.153 nan 8.380 nan 0.000 0.424 286 V N 0.139 119.912 119.914 -0.234 0.000 2.343 286 V HA -0.277 3.844 4.120 0.001 0.000 0.247 286 V C 2.363 178.449 176.094 -0.013 0.000 1.051 286 V CA 1.247 63.473 62.300 -0.123 0.000 1.036 286 V CB -0.598 31.158 31.823 -0.113 0.000 0.654 286 V HN 0.409 nan 8.190 nan 0.000 0.451 287 C N -0.153 119.179 119.300 0.053 0.000 2.425 287 C HA -0.149 4.312 4.460 0.001 0.000 0.277 287 C C 2.528 177.503 174.990 -0.026 0.000 1.280 287 C CA 0.849 59.900 59.018 0.056 0.000 1.744 287 C CB -1.044 26.756 27.740 0.100 0.000 1.989 287 C HN 0.608 nan 8.230 nan 0.000 0.491 288 D N 0.489 120.856 120.400 -0.055 0.000 2.097 288 D HA -0.104 4.536 4.640 0.001 0.000 0.195 288 D C 2.213 178.423 176.300 -0.150 0.000 0.989 288 D CA 1.122 55.070 54.000 -0.086 0.000 0.827 288 D CB -0.469 40.278 40.800 -0.089 0.000 0.966 288 D HN 0.470 nan 8.370 nan 0.000 0.456 289 E N 1.142 121.212 120.200 -0.216 0.000 2.038 289 E HA -0.096 4.255 4.350 0.001 0.000 0.195 289 E C 0.903 177.243 176.600 -0.433 0.000 1.000 289 E CA 0.749 56.930 56.400 -0.365 0.000 0.803 289 E CB -0.178 29.218 29.700 -0.506 0.000 0.750 289 E HN 0.527 nan 8.360 nan 0.000 0.448 293 L N 1.685 122.807 121.223 -0.169 0.000 2.083 293 L HA -0.051 4.289 4.340 0.001 0.000 0.209 293 L C 2.593 179.406 176.870 -0.094 0.000 1.083 293 L CA 1.762 56.513 54.840 -0.149 0.000 0.752 293 L CB -0.346 41.565 42.059 -0.246 0.000 0.899 293 L HN 0.071 nan 8.230 nan 0.000 0.433 294 A N 0.331 123.097 122.820 -0.091 0.000 1.902 294 A HA -0.188 4.133 4.320 0.001 0.000 0.217 294 A C 2.208 179.788 177.584 -0.008 0.000 1.181 294 A CA 1.602 53.625 52.037 -0.023 0.000 0.623 294 A CB -0.670 18.331 19.000 0.002 0.000 0.818 294 A HN 0.377 nan 8.150 nan 0.000 0.443 295 I N -0.808 119.748 120.570 -0.023 0.000 2.394 295 I HA -0.217 3.954 4.170 0.001 0.000 0.251 295 I C 2.508 178.618 176.117 -0.011 0.000 1.136 295 I CA 1.580 62.871 61.300 -0.014 0.000 1.425 295 I CB -0.282 37.704 38.000 -0.022 0.000 1.079 295 I HN 0.530 nan 8.210 nan 0.000 0.425 296 E N 1.326 121.515 120.200 -0.018 0.000 2.072 296 E HA -0.205 4.146 4.350 0.001 0.000 0.191 296 E C 2.318 178.920 176.600 0.004 0.000 0.985 296 E CA 1.174 57.570 56.400 -0.006 0.000 0.801 296 E CB 0.020 29.718 29.700 -0.002 0.000 0.750 296 E HN 0.464 nan 8.360 nan 0.000 0.452 297 A N 0.620 123.444 122.820 0.008 0.000 1.933 297 A HA -0.186 4.134 4.320 0.001 0.000 0.218 297 A C 2.279 179.876 177.584 0.022 0.000 1.175 297 A CA 1.868 53.919 52.037 0.023 0.000 0.628 297 A CB -0.762 18.265 19.000 0.044 0.000 0.814 297 A HN 0.373 nan 8.150 nan 0.000 0.444 298 S N 0.064 115.775 115.700 0.018 0.000 2.345 298 S HA -0.217 4.254 4.470 0.001 0.000 0.220 298 S C 1.804 176.410 174.600 0.009 0.000 1.031 298 S CA 1.647 59.856 58.200 0.016 0.000 0.996 298 S CB -0.522 62.685 63.200 0.013 0.000 0.882 298 S HN 0.647 nan 8.310 nan 0.000 0.445 299 E N 1.145 121.348 120.200 0.005 0.000 2.153 299 E HA -0.037 4.313 4.350 0.001 0.000 0.194 299 E C 2.381 178.983 176.600 0.003 0.000 0.988 299 E CA 0.976 57.378 56.400 0.002 0.000 0.811 299 E CB -0.365 29.335 29.700 -0.000 0.000 0.746 299 E HN 0.705 nan 8.360 nan 0.000 0.466 300 A N 1.476 124.298 122.820 0.004 0.000 1.930 300 A HA -0.018 4.302 4.320 0.001 0.000 0.217 300 A C 2.370 179.957 177.584 0.005 0.000 1.175 300 A CA 1.408 53.447 52.037 0.003 0.000 0.627 300 A CB -0.465 18.536 19.000 0.002 0.000 0.815 300 A HN 0.284 nan 8.150 nan 0.000 0.443 301 A N 0.078 122.903 122.820 0.009 0.000 1.855 301 A HA -0.158 4.163 4.320 0.001 0.000 0.215 301 A C 1.852 179.439 177.584 0.007 0.000 1.191 301 A CA 1.545 53.588 52.037 0.010 0.000 0.613 301 A CB -0.609 18.399 19.000 0.014 0.000 0.829 301 A HN 0.588 nan 8.150 nan 0.000 0.442 302 E N -0.201 120.002 120.200 0.006 0.000 2.267 302 E HA -0.224 4.127 4.350 0.001 0.000 0.197 302 E C 1.841 178.443 176.600 0.003 0.000 0.998 302 E CA 1.247 57.649 56.400 0.004 0.000 0.830 302 E CB -0.128 29.574 29.700 0.003 0.000 0.751 302 E HN 0.941 nan 8.360 nan 0.000 0.491 303 Q N -0.515 119.286 119.800 0.002 0.000 2.247 303 Q HA 0.154 4.495 4.340 0.001 0.000 0.204 303 Q C 0.783 176.784 176.000 0.001 0.000 0.872 303 Q CA 0.439 56.242 55.803 0.001 0.000 0.951 303 Q CB 0.612 29.350 28.738 -0.000 0.000 1.099 303 Q HN 0.103 nan 8.270 nan 0.000 0.501 304 G N 1.843 110.644 108.800 0.002 0.000 2.246 304 G HA2 -0.335 3.625 3.960 0.001 0.000 0.273 304 G HA3 -0.335 3.625 3.960 0.001 0.000 0.273 304 G C -0.209 174.692 174.900 0.001 0.000 1.055 304 G CA 0.568 45.669 45.100 0.002 0.000 0.851 304 G HN 0.691 nan 8.290 nan 0.000 0.500 305 R N -1.497 119.003 120.500 0.001 0.000 2.734 305 R HA 0.822 5.163 4.340 0.001 0.000 0.271 305 R C -3.131 173.168 176.300 -0.000 0.000 1.021 305 R CA -1.891 54.208 56.100 -0.001 0.000 0.893 305 R CB 1.219 31.516 30.300 -0.005 0.000 1.244 305 R HN 0.057 nan 8.270 nan 0.000 0.464 306 P HA 0.257 nan 4.420 nan 0.000 0.280 306 P C -2.429 174.865 177.300 -0.011 0.000 1.244 306 P CA -1.441 61.658 63.100 -0.001 0.000 0.784 306 P CB 0.570 32.269 31.700 -0.002 0.000 0.913 307 P HA 0.004 nan 4.420 nan 0.000 0.268 307 P C 1.136 178.404 177.300 -0.054 0.000 1.205 307 P CA 0.115 63.206 63.100 -0.013 0.000 0.771 307 P CB 0.351 32.058 31.700 0.011 0.000 0.858 308 E N 1.959 122.093 120.200 -0.109 0.000 2.153 308 E HA -0.166 4.184 4.350 0.001 0.000 0.194 308 E C 0.096 176.422 176.600 -0.458 0.000 0.988 308 E CA 1.156 57.388 56.400 -0.280 0.000 0.811 308 E CB -0.283 29.214 29.700 -0.338 0.000 0.746 308 E HN 0.538 nan 8.360 nan 0.000 0.466 309 H N 0.278 119.350 119.070 0.002 0.000 2.690 309 H HA 0.351 4.908 4.556 0.001 0.000 0.368 309 H C -0.331 174.997 175.328 -0.001 0.000 1.150 309 H CA -0.296 55.756 56.048 0.007 0.000 1.174 309 H CB 2.077 31.837 29.762 -0.003 0.000 1.684 309 H HN 0.109 nan 8.280 nan 0.000 0.538 310 T N -1.144 113.493 114.554 0.138 0.000 2.916 310 T HA 0.532 4.883 4.350 0.001 0.000 0.292 310 T C 0.140 174.859 174.700 0.032 0.000 1.055 310 T CA -1.018 61.119 62.100 0.060 0.000 1.009 310 T CB 1.675 70.586 68.868 0.071 0.000 1.118 310 T HN 0.540 nan 8.240 nan 0.000 0.497 311 S N 1.048 116.654 115.700 -0.157 0.000 2.617 311 S HA 0.495 4.966 4.470 0.001 0.000 0.283 311 S C 0.414 174.800 174.600 -0.356 0.000 1.189 311 S CA -1.031 57.003 58.200 -0.277 0.000 1.036 311 S CB 1.175 63.965 63.200 -0.685 0.000 1.014 311 S HN 0.668 nan 8.310 nan 0.000 0.522 312 K N 0.687 120.898 120.400 -0.316 0.000 2.374 312 K HA 0.223 4.544 4.320 0.001 0.000 0.196 312 K C -0.493 175.952 176.600 -0.258 0.000 1.023 312 K CA -0.261 55.800 56.287 -0.378 0.000 1.103 312 K CB -0.999 31.000 32.500 -0.835 0.000 0.848 312 K HN 0.749 nan 8.250 nan 0.000 0.528 313 F N 0.310 120.145 119.950 -0.191 0.000 3.027 313 F HA -0.297 4.230 4.527 0.001 0.000 0.276 313 F C 0.640 176.469 175.800 0.049 0.000 0.967 313 F CA 0.086 58.066 58.000 -0.035 0.000 0.929 313 F CB -2.829 36.169 39.000 -0.004 0.000 0.873 313 F HN 0.146 nan 8.300 nan 0.000 0.787 314 Y N -0.685 119.824 120.300 0.348 0.000 2.181 314 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 314 Y C 2.352 178.553 175.900 0.501 0.000 1.146 314 Y CA 0.903 59.256 58.100 0.422 0.000 1.164 314 Y CB -0.437 38.289 38.460 0.443 0.000 0.982 314 Y HN 0.430 nan 8.280 nan 0.000 0.515 315 A N 0.657 123.839 122.820 0.603 0.000 1.858 315 A HA -0.264 4.056 4.320 0.001 0.000 0.216 315 A C 2.197 179.950 177.584 0.281 0.000 1.190 315 A CA 2.019 54.328 52.037 0.453 0.000 0.617 315 A CB -0.743 18.468 19.000 0.351 0.000 0.827 315 A HN 0.437 nan 8.150 nan 0.000 0.443 316 K N -0.620 119.949 120.400 0.281 0.000 2.074 316 K HA -0.153 4.168 4.320 0.001 0.000 0.209 316 K C 1.966 178.676 176.600 0.183 0.000 1.048 316 K CA 1.705 58.118 56.287 0.209 0.000 0.926 316 K CB -0.575 32.064 32.500 0.232 0.000 0.713 316 K HN 0.390 nan 8.250 nan 0.000 0.444 317 G N -0.043 108.903 108.800 0.244 0.000 2.408 317 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 317 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 317 G C 1.465 176.523 174.900 0.264 0.000 1.150 317 G CA 0.711 45.947 45.100 0.227 0.000 0.776 317 G HN 0.439 nan 8.290 nan 0.000 0.542 318 A N -0.062 122.924 122.820 0.277 0.000 2.169 318 A HA 0.331 4.651 4.320 0.001 0.000 0.212 318 A C 2.155 179.814 177.584 0.126 0.000 1.153 318 A CA 0.565 52.778 52.037 0.293 0.000 0.756 318 A CB -0.200 18.771 19.000 -0.047 0.000 0.813 318 A HN 0.266 nan 8.150 nan 0.000 0.471 319 L N 0.723 121.940 121.223 -0.010 0.000 2.082 319 L HA -0.360 3.981 4.340 0.001 0.000 0.223 319 L C 2.852 179.472 176.870 -0.417 0.000 1.086 319 L CA 2.799 57.511 54.840 -0.214 0.000 0.793 319 L CB -0.629 41.285 42.059 -0.240 0.000 0.896 319 L HN 0.764 nan 8.230 nan 0.000 0.441 320 Q N -3.154 116.394 119.800 -0.421 0.000 2.369 320 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 320 Q C 1.679 177.412 176.000 -0.446 0.000 0.963 320 Q CA 1.660 57.171 55.803 -0.486 0.000 0.894 320 Q CB -0.429 28.090 28.738 -0.364 0.000 0.965 320 Q HN 0.581 nan 8.270 nan 0.000 0.475 321 Y N 0.284 120.530 120.300 -0.090 0.000 2.441 321 Y HA 0.159 4.710 4.550 0.001 0.000 0.288 321 Y C 1.933 177.722 175.900 -0.185 0.000 1.118 321 Y CA 0.021 58.077 58.100 -0.073 0.000 1.215 321 Y CB 0.123 38.605 38.460 0.036 0.000 1.118 321 Y HN -0.038 nan 8.280 nan 0.000 0.547 322 L N -0.768 120.379 121.223 -0.127 0.000 1.973 322 L HA -0.195 4.146 4.340 0.001 0.000 0.208 322 L C 2.306 179.067 176.870 -0.182 0.000 1.073 322 L CA 1.064 55.755 54.840 -0.247 0.000 0.746 322 L CB -0.875 40.982 42.059 -0.336 0.000 0.891 322 L HN 0.040 nan 8.230 nan 0.000 0.433 323 V N 0.451 120.259 119.914 -0.177 0.000 2.278 323 V HA -0.227 3.894 4.120 0.001 0.000 0.251 323 V C -0.198 175.812 176.094 -0.140 0.000 1.062 323 V CA 2.421 64.635 62.300 -0.144 0.000 1.038 323 V CB -2.011 29.741 31.823 -0.118 0.000 0.646 323 V HN 0.405 nan 8.190 nan 0.000 0.447 324 P HA -0.132 nan 4.420 nan 0.000 0.217 324 P C 1.790 179.021 177.300 -0.115 0.000 1.150 324 P CA 1.627 64.677 63.100 -0.084 0.000 0.832 324 P CB -0.046 31.637 31.700 -0.028 0.000 0.787 325 I N -1.069 119.433 120.570 -0.113 0.000 2.439 325 I HA -0.163 4.007 4.170 0.001 0.000 0.251 325 I C 2.591 178.616 176.117 -0.153 0.000 1.139 325 I CA 0.944 62.174 61.300 -0.116 0.000 1.438 325 I CB -0.559 37.377 38.000 -0.107 0.000 1.085 325 I HN -0.150 nan 8.210 nan 0.000 0.427 326 L N 0.383 121.503 121.223 -0.171 0.000 2.044 326 L HA -0.161 4.180 4.340 0.001 0.000 0.205 326 L C 2.887 179.592 176.870 -0.274 0.000 1.075 326 L CA 1.929 56.657 54.840 -0.186 0.000 0.747 326 L CB -1.035 40.933 42.059 -0.151 0.000 0.903 326 L HN 0.387 nan 8.230 nan 0.000 0.435 327 T N -3.217 111.102 114.554 -0.392 0.000 2.881 327 T HA -0.250 4.100 4.350 0.001 0.000 0.270 327 T C 1.774 176.067 174.700 -0.678 0.000 1.068 327 T CA 1.308 62.965 62.100 -0.738 0.000 1.131 327 T CB -0.198 67.888 68.868 -1.304 0.000 0.871 327 T HN 0.146 nan 8.240 nan 0.000 0.479 328 Q N 1.437 120.998 119.800 -0.399 0.000 2.123 328 Q HA 0.006 4.347 4.340 0.001 0.000 0.199 328 Q C 2.236 178.083 176.000 -0.255 0.000 0.966 328 Q CA 1.886 57.535 55.803 -0.256 0.000 0.845 328 Q CB -1.067 27.595 28.738 -0.126 0.000 0.907 328 Q HN 0.561 nan 8.270 nan 0.000 0.439 329 T N 0.897 115.314 114.554 -0.228 0.000 2.962 329 T HA -0.019 4.331 4.350 0.001 0.000 0.270 329 T C 1.460 176.027 174.700 -0.221 0.000 1.088 329 T CA 0.841 62.822 62.100 -0.198 0.000 1.127 329 T CB -0.125 68.640 68.868 -0.171 0.000 0.883 329 T HN 0.246 nan 8.240 nan 0.000 0.493 330 L N 1.625 122.696 121.223 -0.254 0.000 2.362 330 L HA -0.046 4.295 4.340 0.001 0.000 0.219 330 L C 2.656 179.385 176.870 -0.235 0.000 1.134 330 L CA 1.163 55.870 54.840 -0.221 0.000 0.807 330 L CB -0.831 41.103 42.059 -0.208 0.000 0.927 330 L HN 0.409 nan 8.230 nan 0.000 0.447 331 T N -4.726 109.632 114.554 -0.327 0.000 3.129 331 T HA 0.038 4.389 4.350 0.001 0.000 0.251 331 T C 1.158 175.663 174.700 -0.326 0.000 1.117 331 T CA -0.035 61.798 62.100 -0.445 0.000 1.034 331 T CB 0.006 68.384 68.868 -0.817 0.000 0.968 331 T HN 0.010 nan 8.240 nan 0.000 0.526 332 K N 2.733 122.995 120.400 -0.230 0.000 2.681 332 K HA 0.162 4.483 4.320 0.001 0.000 0.211 332 K C 0.724 177.254 176.600 -0.117 0.000 1.075 332 K CA -0.148 56.043 56.287 -0.160 0.000 1.141 332 K CB 0.196 32.614 32.500 -0.135 0.000 0.896 332 K HN 0.692 nan 8.250 nan 0.000 0.470 333 Q N 1.002 120.736 119.800 -0.111 0.000 2.364 333 Q HA 0.049 4.389 4.340 0.001 0.000 0.267 333 Q C -0.196 175.848 176.000 0.073 0.000 0.999 333 Q CA 0.160 55.952 55.803 -0.019 0.000 0.886 333 Q CB 0.980 29.743 28.738 0.042 0.000 1.243 333 Q HN 0.065 nan 8.270 nan 0.000 0.415 334 D N 2.032 122.467 120.400 0.058 0.000 2.362 334 D HA -0.043 4.598 4.640 0.001 0.000 0.242 334 D C -0.489 175.896 176.300 0.143 0.000 1.132 334 D CA -0.077 53.971 54.000 0.080 0.000 0.907 334 D CB 0.734 41.553 40.800 0.031 0.000 1.195 334 D HN 0.513 nan 8.370 nan 0.000 0.429 335 E N 2.441 122.724 120.200 0.139 0.000 2.127 335 E HA -0.054 4.297 4.350 0.001 0.000 0.295 335 E C -0.158 176.447 176.600 0.008 0.000 1.155 335 E CA 0.032 56.481 56.400 0.081 0.000 1.201 335 E CB -1.012 28.714 29.700 0.044 0.000 1.083 335 E HN 0.457 nan 8.360 nan 0.000 0.472 336 N N 3.335 122.045 118.700 0.017 0.000 2.482 336 N HA -0.164 4.577 4.740 0.001 0.000 0.288 336 N C -0.849 174.663 175.510 0.003 0.000 1.319 336 N CA 0.127 53.175 53.050 -0.004 0.000 0.671 336 N CB -0.373 38.091 38.487 -0.038 0.000 0.911 336 N HN 0.544 nan 8.380 nan 0.000 0.531 337 D N 0.944 121.350 120.400 0.010 0.000 2.419 337 D HA -0.217 4.424 4.640 0.001 0.000 0.120 337 D C -0.230 176.079 176.300 0.014 0.000 0.990 337 D CA 0.924 54.932 54.000 0.013 0.000 0.530 337 D CB 0.538 41.347 40.800 0.014 0.000 0.931 337 D HN 0.268 nan 8.370 nan 0.000 0.388 338 D N 1.278 121.690 120.400 0.019 0.000 2.841 338 D HA 0.034 4.674 4.640 0.001 0.000 0.244 338 D C -0.352 175.960 176.300 0.020 0.000 1.228 338 D CA 0.228 54.239 54.000 0.018 0.000 0.872 338 D CB -0.567 40.246 40.800 0.021 0.000 1.082 338 D HN 0.369 nan 8.370 nan 0.000 0.457 339 D N 1.648 122.059 120.400 0.019 0.000 2.845 339 D HA -0.130 4.511 4.640 0.001 0.000 0.247 339 D C -0.883 175.436 176.300 0.031 0.000 1.062 339 D CA 0.282 54.294 54.000 0.021 0.000 0.774 339 D CB -1.081 39.730 40.800 0.018 0.000 1.064 339 D HN 0.274 nan 8.370 nan 0.000 0.433 340 D N 0.378 120.799 120.400 0.035 0.000 3.241 340 D HA -0.132 4.509 4.640 0.001 0.000 0.248 340 D C -0.456 175.896 176.300 0.087 0.000 1.093 340 D CA 0.868 54.902 54.000 0.056 0.000 0.940 340 D CB -0.210 40.624 40.800 0.058 0.000 0.980 340 D HN 0.360 nan 8.370 nan 0.000 0.421 341 D N 0.106 120.555 120.400 0.081 0.000 2.253 341 D HA 0.188 4.828 4.640 0.001 0.000 0.249 341 D C 0.436 176.842 176.300 0.177 0.000 1.049 341 D CA -0.190 53.875 54.000 0.108 0.000 0.929 341 D CB 1.027 41.863 40.800 0.061 0.000 1.176 341 D HN 0.310 nan 8.370 nan 0.000 0.437 342 W N 3.921 125.214 121.300 -0.012 0.000 2.228 342 W HA 0.085 4.746 4.660 0.001 0.000 0.364 342 W C -0.762 175.749 176.519 -0.012 0.000 0.917 342 W CA -0.675 56.661 57.345 -0.014 0.000 1.513 342 W CB -0.001 29.452 29.460 -0.011 0.000 1.494 342 W HN 0.348 nan 8.180 nan 0.000 0.346 343 N N 3.659 122.175 118.700 -0.307 0.000 2.518 343 N HA 0.484 5.225 4.740 0.001 0.000 0.284 343 N C -2.240 172.981 175.510 -0.482 0.000 1.230 343 N CA -1.950 50.921 53.050 -0.299 0.000 0.941 343 N CB 0.178 38.570 38.487 -0.158 0.000 1.219 343 N HN -0.076 nan 8.380 nan 0.000 0.560 344 P HA -0.206 nan 4.420 nan 0.000 0.216 344 P C 1.143 178.254 177.300 -0.316 0.000 1.154 344 P CA 1.165 64.090 63.100 -0.291 0.000 0.865 344 P CB 0.001 31.597 31.700 -0.174 0.000 0.789 345 C N -0.043 119.094 119.300 -0.271 0.000 2.413 345 C HA -0.156 4.305 4.460 0.001 0.000 0.276 345 C C 2.597 177.408 174.990 -0.299 0.000 1.236 345 C CA 1.313 60.186 59.018 -0.243 0.000 1.735 345 C CB -1.588 26.044 27.740 -0.181 0.000 2.031 345 C HN 0.152 nan 8.230 nan 0.000 0.474 346 K N 0.078 120.239 120.400 -0.398 0.000 2.103 346 K HA -0.014 4.306 4.320 0.001 0.000 0.204 346 K C 2.189 178.404 176.600 -0.641 0.000 1.052 346 K CA 1.329 57.347 56.287 -0.448 0.000 0.945 346 K CB -0.304 31.952 32.500 -0.407 0.000 0.722 346 K HN 0.534 nan 8.250 nan 0.000 0.443 347 A N 1.159 123.379 122.820 -0.999 0.000 1.873 347 A HA -0.095 4.225 4.320 0.001 0.000 0.215 347 A C 2.324 179.759 177.584 -0.250 0.000 1.186 347 A CA 1.780 53.364 52.037 -0.756 0.000 0.616 347 A CB -0.846 17.767 19.000 -0.645 0.000 0.823 347 A HN 0.440 nan 8.150 nan 0.000 0.442 348 A N -0.342 122.330 122.820 -0.247 0.000 1.892 348 A HA 0.017 4.337 4.320 0.001 0.000 0.218 348 A C 2.468 179.985 177.584 -0.111 0.000 1.188 348 A CA 2.230 54.179 52.037 -0.147 0.000 0.631 348 A CB -1.562 17.334 19.000 -0.172 0.000 0.822 348 A HN 0.814 nan 8.150 nan 0.000 0.447 349 G N -0.659 108.056 108.800 -0.143 0.000 2.440 349 G HA2 -0.152 3.809 3.960 0.001 0.000 0.218 349 G HA3 -0.152 3.809 3.960 0.001 0.000 0.218 349 G C 1.521 176.409 174.900 -0.022 0.000 1.154 349 G CA 1.402 46.443 45.100 -0.099 0.000 0.767 349 G HN 0.369 nan 8.290 nan 0.000 0.552 350 V N 0.225 120.142 119.914 0.005 0.000 2.295 350 V HA -0.226 3.895 4.120 0.001 0.000 0.246 350 V C 2.954 179.108 176.094 0.099 0.000 1.049 350 V CA 1.696 64.059 62.300 0.104 0.000 1.024 350 V CB -0.897 31.070 31.823 0.240 0.000 0.648 350 V HN 0.580 nan 8.190 nan 0.000 0.447 351 C N -0.513 118.834 119.300 0.080 0.000 2.413 351 C HA -0.043 4.418 4.460 0.001 0.000 0.276 351 C C 1.757 176.784 174.990 0.062 0.000 1.248 351 C CA 0.128 59.198 59.018 0.086 0.000 1.742 351 C CB -1.083 26.705 27.740 0.081 0.000 2.017 351 C HN 0.425 nan 8.230 nan 0.000 0.481 355 L N 0.886 122.156 121.223 0.078 0.000 2.079 355 L HA -0.079 4.261 4.340 0.001 0.000 0.210 355 L C 2.410 179.319 176.870 0.066 0.000 1.081 355 L CA 2.259 57.144 54.840 0.076 0.000 0.752 355 L CB -0.538 41.553 42.059 0.054 0.000 0.896 355 L HN 0.172 nan 8.230 nan 0.000 0.433 356 S N -1.458 114.277 115.700 0.058 0.000 2.368 356 S HA -0.149 4.322 4.470 0.001 0.000 0.224 356 S C 1.833 176.461 174.600 0.048 0.000 1.029 356 S CA 1.517 59.748 58.200 0.052 0.000 0.988 356 S CB -0.453 62.772 63.200 0.042 0.000 0.838 356 S HN 0.729 nan 8.310 nan 0.000 0.462 357 T N -1.635 112.947 114.554 0.046 0.000 3.023 357 T HA 0.003 4.353 4.350 0.001 0.000 0.266 357 T C 1.897 176.625 174.700 0.047 0.000 1.093 357 T CA 0.873 62.997 62.100 0.039 0.000 1.129 357 T CB -0.693 68.194 68.868 0.033 0.000 0.899 357 T HN 0.426 nan 8.240 nan 0.000 0.491 358 C N 0.078 119.414 119.300 0.060 0.000 2.519 358 C HA 0.264 4.724 4.460 0.001 0.000 0.281 358 C C 2.653 177.700 174.990 0.096 0.000 1.331 358 C CA 0.184 59.246 59.018 0.074 0.000 1.725 358 C CB -1.119 26.672 27.740 0.085 0.000 2.079 358 C HN 0.740 nan 8.230 nan 0.000 0.496 359 C N 0.565 119.922 119.300 0.094 0.000 2.906 359 C HA 0.235 4.696 4.460 0.001 0.000 0.274 359 C C 1.169 176.209 174.990 0.083 0.000 1.257 359 C CA -0.332 58.748 59.018 0.103 0.000 1.695 359 C CB -1.737 26.065 27.740 0.104 0.000 1.958 359 C HN 0.751 nan 8.230 nan 0.000 0.619 360 E N 1.730 121.970 120.200 0.067 0.000 3.551 360 E HA -0.384 3.966 4.350 0.001 0.000 0.403 360 E C 1.074 177.707 176.600 0.055 0.000 1.596 360 E CA 1.898 58.329 56.400 0.052 0.000 1.713 360 E CB -0.853 28.873 29.700 0.043 0.000 1.618 360 E HN 0.619 nan 8.360 nan 0.000 0.429 361 D N 1.374 121.801 120.400 0.044 0.000 2.558 361 D HA -0.303 4.338 4.640 0.001 0.000 0.190 361 D C 1.233 177.566 176.300 0.055 0.000 1.047 361 D CA 2.613 56.637 54.000 0.040 0.000 0.880 361 D CB -0.946 39.872 40.800 0.030 0.000 0.926 361 D HN 0.316 nan 8.370 nan 0.000 0.465 362 D N 0.628 121.074 120.400 0.076 0.000 2.178 362 D HA -0.073 4.568 4.640 0.001 0.000 0.201 362 D C 2.297 178.721 176.300 0.208 0.000 0.980 362 D CA 0.298 54.370 54.000 0.119 0.000 0.842 362 D CB -0.377 40.507 40.800 0.139 0.000 0.948 362 D HN 0.409 nan 8.370 nan 0.000 0.472 363 I N 0.596 121.269 120.570 0.172 0.000 2.394 363 I HA -0.233 3.937 4.170 0.001 0.000 0.251 363 I C 1.981 178.201 176.117 0.172 0.000 1.136 363 I CA 0.605 62.022 61.300 0.195 0.000 1.425 363 I CB 0.214 38.278 38.000 0.106 0.000 1.079 363 I HN -0.191 nan 8.210 nan 0.000 0.425 364 V N 2.063 122.042 119.914 0.107 0.000 2.252 364 V HA -0.212 3.909 4.120 0.001 0.000 0.249 364 V C -0.171 175.959 176.094 0.060 0.000 1.056 364 V CA 2.266 64.617 62.300 0.085 0.000 1.022 364 V CB -2.324 29.535 31.823 0.061 0.000 0.641 364 V HN 0.368 nan 8.190 nan 0.000 0.445 365 P HA -0.150 nan 4.420 nan 0.000 0.217 365 P C 1.481 178.692 177.300 -0.148 0.000 1.148 365 P CA 1.456 64.485 63.100 -0.119 0.000 0.828 365 P CB -0.161 31.398 31.700 -0.236 0.000 0.783 366 H N -1.858 117.232 119.070 0.033 0.000 2.482 366 H HA 0.076 4.633 4.556 0.001 0.000 0.286 366 H C 1.715 177.075 175.328 0.053 0.000 1.017 366 H CA 0.995 57.058 56.048 0.026 0.000 1.322 366 H CB -0.168 29.595 29.762 0.001 0.000 1.426 366 H HN 0.055 nan 8.280 nan 0.000 0.546 367 V N 0.682 120.706 119.914 0.184 0.000 2.672 367 V HA -0.094 4.027 4.120 0.001 0.000 0.242 367 V C 2.719 178.947 176.094 0.224 0.000 1.059 367 V CA 0.369 62.780 62.300 0.184 0.000 1.081 367 V CB -0.378 31.543 31.823 0.163 0.000 0.752 367 V HN 0.174 nan 8.190 nan 0.000 0.472 368 L N 0.281 121.611 121.223 0.177 0.000 2.010 368 L HA -0.219 4.122 4.340 0.001 0.000 0.219 368 L C 0.105 177.054 176.870 0.131 0.000 1.077 368 L CA 2.378 57.312 54.840 0.156 0.000 0.773 368 L CB -1.843 40.277 42.059 0.101 0.000 0.892 368 L HN 0.344 nan 8.230 nan 0.000 0.436 369 P HA -0.256 nan 4.420 nan 0.000 0.216 369 P C 1.549 178.916 177.300 0.111 0.000 1.157 369 P CA 1.600 64.749 63.100 0.082 0.000 0.880 369 P CB -0.112 31.636 31.700 0.081 0.000 0.791 370 F N -0.113 119.882 119.950 0.075 0.000 2.102 370 F HA -0.182 4.346 4.527 0.001 0.000 0.298 370 F C 2.026 177.919 175.800 0.154 0.000 1.105 370 F CA 1.447 59.538 58.000 0.152 0.000 1.239 370 F CB -0.722 38.381 39.000 0.171 0.000 0.991 370 F HN -0.226 nan 8.300 nan 0.000 0.474 371 I N 0.530 121.262 120.570 0.269 0.000 2.076 371 I HA -0.354 3.817 4.170 0.001 0.000 0.237 371 I C 2.367 178.459 176.117 -0.042 0.000 1.059 371 I CA 1.798 63.182 61.300 0.140 0.000 1.317 371 I CB -0.696 37.416 38.000 0.186 0.000 1.037 371 I HN 0.059 nan 8.210 nan 0.000 0.398 372 K N 0.405 120.776 120.400 -0.048 0.000 2.160 372 K HA -0.273 4.048 4.320 0.001 0.000 0.206 372 K C 2.044 178.545 176.600 -0.165 0.000 1.047 372 K CA 1.775 58.003 56.287 -0.098 0.000 0.930 372 K CB -0.265 32.193 32.500 -0.070 0.000 0.720 372 K HN 0.419 nan 8.250 nan 0.000 0.450 373 E N 0.077 120.121 120.200 -0.259 0.000 2.152 373 E HA -0.149 4.202 4.350 0.001 0.000 0.192 373 E C 1.296 177.523 176.600 -0.622 0.000 0.983 373 E CA 0.832 56.956 56.400 -0.460 0.000 0.818 373 E CB 0.269 29.607 29.700 -0.604 0.000 0.758 373 E HN 0.427 nan 8.360 nan 0.000 0.467 374 H N -0.839 118.065 119.070 -0.277 0.000 2.755 374 H HA 0.064 4.621 4.556 0.001 0.000 0.273 374 H C 1.758 177.007 175.328 -0.132 0.000 1.055 374 H CA 0.038 55.941 56.048 -0.242 0.000 1.191 374 H CB 0.490 30.001 29.762 -0.418 0.000 1.536 374 H HN 0.204 nan 8.280 nan 0.000 0.529 375 I N 2.343 122.891 120.570 -0.037 0.000 2.315 375 I HA -0.240 3.930 4.170 0.001 0.000 0.251 375 I C 1.289 177.409 176.117 0.005 0.000 1.125 375 I CA 1.650 62.946 61.300 -0.008 0.000 1.392 375 I CB 0.048 38.015 38.000 -0.055 0.000 1.065 375 I HN 0.113 nan 8.210 nan 0.000 0.424 376 K N -0.043 120.348 120.400 -0.016 0.000 3.010 376 K HA 0.250 4.570 4.320 0.001 0.000 0.211 376 K C 0.050 176.651 176.600 0.002 0.000 1.146 376 K CA -0.390 55.894 56.287 -0.005 0.000 1.070 376 K CB -0.394 32.090 32.500 -0.026 0.000 0.908 376 K HN 0.083 nan 8.250 nan 0.000 0.463 377 N N 2.083 120.802 118.700 0.032 0.000 2.455 377 N HA 0.172 4.913 4.740 0.001 0.000 0.280 377 N C -1.869 173.664 175.510 0.040 0.000 1.055 377 N CA -1.927 51.143 53.050 0.032 0.000 0.961 377 N CB 1.635 40.176 38.487 0.090 0.000 1.121 377 N HN -0.085 nan 8.380 nan 0.000 0.476 378 P HA -0.091 nan 4.420 nan 0.000 0.219 378 P C -0.356 176.981 177.300 0.062 0.000 1.146 378 P CA 1.074 64.194 63.100 0.033 0.000 0.808 378 P CB 0.134 31.837 31.700 0.007 0.000 0.779 379 D N -0.391 120.020 120.400 0.019 0.000 2.325 379 D HA -0.048 4.593 4.640 0.001 0.000 0.251 379 D C 1.211 177.533 176.300 0.037 0.000 1.196 379 D CA -0.574 53.426 54.000 -0.001 0.000 0.866 379 D CB 0.096 40.840 40.800 -0.094 0.000 1.101 379 D HN 0.184 nan 8.370 nan 0.000 0.476 380 W N 5.053 126.396 121.300 0.071 0.000 2.350 380 W HA -0.174 4.486 4.660 0.001 0.000 0.289 380 W C 1.099 177.667 176.519 0.082 0.000 1.215 380 W CA 0.141 57.527 57.345 0.068 0.000 1.236 380 W CB -0.622 28.865 29.460 0.045 0.000 1.130 380 W HN 0.371 nan 8.180 nan 0.000 0.541 381 R N -0.353 119.521 120.500 -1.043 0.000 2.105 381 R HA -0.194 4.146 4.340 0.001 0.000 0.239 381 R C 2.164 178.256 176.300 -0.347 0.000 1.135 381 R CA 2.172 57.697 56.100 -0.959 0.000 0.967 381 R CB -0.749 28.983 30.300 -0.947 0.000 0.861 381 R HN 0.201 nan 8.270 nan 0.000 0.442 382 Y N -0.352 119.771 120.300 -0.296 0.000 2.314 382 Y HA 0.019 4.570 4.550 0.001 0.000 0.294 382 Y C 2.461 178.309 175.900 -0.085 0.000 1.119 382 Y CA 0.746 58.711 58.100 -0.224 0.000 1.179 382 Y CB -0.090 38.160 38.460 -0.350 0.000 1.025 382 Y HN -0.080 nan 8.280 nan 0.000 0.541 383 R N 0.429 121.009 120.500 0.132 0.000 2.073 383 R HA -0.187 4.154 4.340 0.001 0.000 0.234 383 R C 1.909 178.302 176.300 0.155 0.000 1.134 383 R CA 2.008 58.193 56.100 0.141 0.000 0.952 383 R CB -0.372 30.022 30.300 0.157 0.000 0.850 383 R HN 0.266 nan 8.270 nan 0.000 0.433 384 D N -0.093 120.413 120.400 0.177 0.000 2.097 384 D HA -0.122 4.519 4.640 0.001 0.000 0.195 384 D C 1.715 178.107 176.300 0.153 0.000 0.989 384 D CA 1.725 55.840 54.000 0.192 0.000 0.827 384 D CB -0.156 40.804 40.800 0.267 0.000 0.966 384 D HN 0.333 nan 8.370 nan 0.000 0.456 385 A N 0.489 123.372 122.820 0.106 0.000 1.940 385 A HA -0.036 4.285 4.320 0.001 0.000 0.219 385 A C 2.385 180.178 177.584 0.347 0.000 1.176 385 A CA 2.473 54.598 52.037 0.146 0.000 0.631 385 A CB -1.050 18.002 19.000 0.088 0.000 0.814 385 A HN 0.349 nan 8.150 nan 0.000 0.446 386 A N -0.553 122.476 122.820 0.348 0.000 1.898 386 A HA 0.235 4.556 4.320 0.001 0.000 0.216 386 A C 1.438 179.209 177.584 0.313 0.000 1.181 386 A CA 1.178 53.431 52.037 0.359 0.000 0.620 386 A CB -0.864 18.221 19.000 0.141 0.000 0.819 386 A HN 0.328 nan 8.150 nan 0.000 0.442 390 F N 2.386 122.450 119.950 0.190 0.000 2.134 390 F HA 0.105 4.632 4.527 0.001 0.000 0.299 390 F C 2.157 178.041 175.800 0.139 0.000 1.097 390 F CA 2.348 60.437 58.000 0.149 0.000 1.264 390 F CB -0.497 38.582 39.000 0.131 0.000 1.001 390 F HN 0.232 nan 8.300 nan 0.000 0.479 391 G N -1.318 107.580 108.800 0.163 0.000 2.443 391 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 391 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 391 G C 1.768 176.704 174.900 0.061 0.000 1.131 391 G CA 0.828 45.945 45.100 0.029 0.000 0.775 391 G HN 0.397 nan 8.290 nan 0.000 0.547 392 S N 0.421 116.259 115.700 0.231 0.000 2.447 392 S HA -0.053 4.418 4.470 0.001 0.000 0.233 392 S C 2.019 176.659 174.600 0.067 0.000 1.006 392 S CA 1.018 59.340 58.200 0.203 0.000 0.957 392 S CB -0.169 63.134 63.200 0.171 0.000 0.773 392 S HN 0.685 nan 8.310 nan 0.000 0.507 393 I N -1.931 118.630 120.570 -0.015 0.000 3.928 393 I HA 0.271 4.441 4.170 0.001 0.000 0.335 393 I C 1.085 177.137 176.117 -0.108 0.000 1.325 393 I CA 0.137 61.414 61.300 -0.037 0.000 1.107 393 I CB -0.223 37.772 38.000 -0.008 0.000 1.014 393 I HN 0.079 nan 8.210 nan 0.000 0.400 394 L N 1.237 122.352 121.223 -0.180 0.000 2.275 394 L HA 0.086 4.427 4.340 0.001 0.000 0.215 394 L C 1.094 177.892 176.870 -0.120 0.000 1.119 394 L CA 1.026 55.741 54.840 -0.207 0.000 0.790 394 L CB -0.252 41.635 42.059 -0.286 0.000 0.919 394 L HN 0.430 nan 8.230 nan 0.000 0.443 395 E N -0.478 119.675 120.200 -0.078 0.000 2.129 395 E HA 0.426 4.777 4.350 0.001 0.000 0.268 395 E C 0.356 176.946 176.600 -0.016 0.000 0.900 395 E CA 0.384 56.757 56.400 -0.045 0.000 0.755 395 E CB 1.169 30.848 29.700 -0.035 0.000 1.117 395 E HN 0.162 nan 8.360 nan 0.000 0.410 396 G N 4.818 113.611 108.800 -0.011 0.000 3.426 396 G HA2 -0.157 3.804 3.960 0.001 0.000 0.196 396 G HA3 -0.157 3.804 3.960 0.001 0.000 0.196 396 G C -2.283 172.622 174.900 0.008 0.000 1.763 396 G CA -0.344 44.761 45.100 0.007 0.000 1.210 396 G HN 0.557 nan 8.290 nan 0.000 0.472 397 P HA 0.342 nan 4.420 nan 0.000 0.271 397 P C -0.138 177.163 177.300 0.001 0.000 1.244 397 P CA 0.017 63.122 63.100 0.010 0.000 0.793 397 P CB 0.425 32.131 31.700 0.009 0.000 0.984 398 E N 1.899 122.103 120.200 0.006 0.000 2.376 398 E HA -0.002 4.349 4.350 0.001 0.000 0.266 398 E C -1.557 175.041 176.600 -0.003 0.000 1.009 398 E CA -1.423 54.979 56.400 0.002 0.000 0.902 398 E CB 0.180 29.883 29.700 0.006 0.000 0.972 398 E HN 0.274 nan 8.360 nan 0.000 0.439 399 P HA -0.150 nan 4.420 nan 0.000 0.215 399 P C 0.311 177.609 177.300 -0.003 0.000 1.157 399 P CA 1.261 64.354 63.100 -0.012 0.000 0.874 399 P CB 0.198 31.890 31.700 -0.014 0.000 0.790 400 N N -1.254 117.446 118.700 0.000 0.000 2.519 400 N HA -0.159 4.581 4.740 0.001 0.000 0.186 400 N C 1.669 177.186 175.510 0.011 0.000 1.062 400 N CA 0.721 53.773 53.050 0.004 0.000 0.910 400 N CB -0.414 38.075 38.487 0.003 0.000 0.958 400 N HN 0.310 nan 8.380 nan 0.000 0.445 401 Q N -0.504 119.303 119.800 0.012 0.000 2.391 401 Q HA 0.165 4.506 4.340 0.001 0.000 0.211 401 Q C 1.413 177.434 176.000 0.034 0.000 0.908 401 Q CA 0.275 56.091 55.803 0.021 0.000 0.920 401 Q CB 0.365 29.114 28.738 0.019 0.000 1.056 401 Q HN 0.356 nan 8.270 nan 0.000 0.523 402 L N -0.139 121.099 121.223 0.025 0.000 2.253 402 L HA 0.015 4.356 4.340 0.001 0.000 0.205 402 L C 2.097 179.002 176.870 0.058 0.000 1.078 402 L CA 0.409 55.270 54.840 0.035 0.000 0.805 402 L CB -0.091 41.955 42.059 -0.022 0.000 0.963 402 L HN 0.035 nan 8.230 nan 0.000 0.459 403 K N 0.616 121.036 120.400 0.033 0.000 2.052 403 K HA -0.207 4.114 4.320 0.001 0.000 0.215 403 K C -0.546 176.085 176.600 0.052 0.000 1.053 403 K CA 2.033 58.340 56.287 0.034 0.000 0.934 403 K CB -1.339 31.170 32.500 0.015 0.000 0.717 403 K HN 0.305 nan 8.250 nan 0.000 0.450 404 P HA -0.163 nan 4.420 nan 0.000 0.218 404 P C 1.393 178.732 177.300 0.065 0.000 1.149 404 P CA 1.419 64.545 63.100 0.043 0.000 0.817 404 P CB -0.035 31.684 31.700 0.032 0.000 0.785 405 L N -0.840 120.451 121.223 0.113 0.000 2.093 405 L HA -0.107 4.234 4.340 0.001 0.000 0.208 405 L C 2.810 179.806 176.870 0.209 0.000 1.085 405 L CA 1.094 56.035 54.840 0.169 0.000 0.755 405 L CB -1.090 41.158 42.059 0.315 0.000 0.904 405 L HN -0.171 nan 8.230 nan 0.000 0.435 406 V N 0.249 120.323 119.914 0.267 0.000 2.270 406 V HA -0.286 3.835 4.120 0.001 0.000 0.245 406 V C 2.365 178.523 176.094 0.106 0.000 1.043 406 V CA 1.826 64.278 62.300 0.255 0.000 1.014 406 V CB -0.320 31.603 31.823 0.167 0.000 0.645 406 V HN 0.292 nan 8.190 nan 0.000 0.447 407 I N -0.054 120.554 120.570 0.064 0.000 2.151 407 I HA -0.378 3.793 4.170 0.001 0.000 0.243 407 I C 2.672 178.794 176.117 0.008 0.000 1.080 407 I CA 2.277 63.593 61.300 0.026 0.000 1.339 407 I CB -0.450 37.560 38.000 0.016 0.000 1.039 407 I HN 0.407 nan 8.210 nan 0.000 0.409 408 Q N 0.983 120.784 119.800 0.002 0.000 2.291 408 Q HA -0.053 4.288 4.340 0.001 0.000 0.205 408 Q C 0.934 176.896 176.000 -0.063 0.000 0.970 408 Q CA 0.953 56.740 55.803 -0.027 0.000 0.876 408 Q CB 0.203 28.924 28.738 -0.028 0.000 0.935 408 Q HN 0.555 nan 8.270 nan 0.000 0.455 412 T N 0.730 115.275 114.554 -0.014 0.000 2.777 412 T HA -0.002 4.349 4.350 0.001 0.000 0.266 412 T C 1.753 176.459 174.700 0.011 0.000 1.040 412 T CA 1.210 63.303 62.100 -0.011 0.000 1.141 412 T CB -0.340 68.504 68.868 -0.040 0.000 0.868 412 T HN 0.038 nan 8.240 nan 0.000 0.444 413 L N 0.467 121.700 121.223 0.017 0.000 2.017 413 L HA -0.050 4.291 4.340 0.001 0.000 0.208 413 L C 2.482 179.384 176.870 0.053 0.000 1.073 413 L CA 1.338 56.209 54.840 0.052 0.000 0.745 413 L CB -0.670 41.435 42.059 0.076 0.000 0.894 413 L HN 0.251 nan 8.230 nan 0.000 0.432 414 I N -0.319 120.276 120.570 0.042 0.000 2.264 414 I HA -0.286 3.884 4.170 0.001 0.000 0.248 414 I C 2.417 178.558 176.117 0.040 0.000 1.111 414 I CA 1.397 62.723 61.300 0.043 0.000 1.382 414 I CB -0.366 37.657 38.000 0.038 0.000 1.060 414 I HN 0.321 nan 8.210 nan 0.000 0.418 415 E N 0.658 120.878 120.200 0.033 0.000 2.107 415 E HA -0.042 4.308 4.350 0.001 0.000 0.191 415 E C 1.147 177.770 176.600 0.038 0.000 0.982 415 E CA 0.407 56.825 56.400 0.030 0.000 0.809 415 E CB 0.081 29.794 29.700 0.022 0.000 0.756 415 E HN 0.372 nan 8.360 nan 0.000 0.459 419 D N 1.333 121.755 120.400 0.037 0.000 2.423 419 D HA 0.013 4.654 4.640 0.001 0.000 0.238 419 D C -1.565 174.749 176.300 0.023 0.000 1.142 419 D CA -1.186 52.838 54.000 0.039 0.000 0.884 419 D CB 1.219 42.054 40.800 0.059 0.000 1.199 419 D HN -0.140 nan 8.370 nan 0.000 0.438 420 P HA -0.075 nan 4.420 nan 0.000 0.218 420 P C 0.227 177.506 177.300 -0.035 0.000 1.148 420 P CA 0.698 63.797 63.100 -0.002 0.000 0.822 420 P CB 0.199 31.904 31.700 0.009 0.000 0.784 421 S N -0.950 114.729 115.700 -0.035 0.000 2.499 421 S HA 0.112 4.583 4.470 0.001 0.000 0.275 421 S C 1.367 175.911 174.600 -0.094 0.000 1.257 421 S CA -0.613 57.514 58.200 -0.120 0.000 1.050 421 S CB 0.245 63.376 63.200 -0.116 0.000 0.937 421 S HN -0.242 nan 8.310 nan 0.000 0.490 422 V N 6.351 126.181 119.914 -0.139 0.000 2.295 422 V HA -0.150 3.971 4.120 0.001 0.000 0.246 422 V C 2.376 178.431 176.094 -0.066 0.000 1.049 422 V CA 2.043 64.289 62.300 -0.090 0.000 1.024 422 V CB -0.923 30.836 31.823 -0.107 0.000 0.648 422 V HN 0.834 nan 8.190 nan 0.000 0.447 423 V N -0.087 119.753 119.914 -0.124 0.000 2.282 423 V HA -0.259 3.862 4.120 0.001 0.000 0.249 423 V C 2.449 178.580 176.094 0.062 0.000 1.057 423 V CA 2.131 64.405 62.300 -0.042 0.000 1.032 423 V CB -0.665 31.106 31.823 -0.086 0.000 0.645 423 V HN 0.421 nan 8.190 nan 0.000 0.447 424 V N -0.483 119.483 119.914 0.086 0.000 2.343 424 V HA -0.261 3.860 4.120 0.001 0.000 0.247 424 V C 2.586 178.744 176.094 0.106 0.000 1.051 424 V CA 2.118 64.501 62.300 0.138 0.000 1.036 424 V CB -0.773 31.142 31.823 0.153 0.000 0.654 424 V HN 0.439 nan 8.190 nan 0.000 0.451 425 R N -0.116 120.425 120.500 0.068 0.000 2.070 425 R HA -0.164 4.177 4.340 0.001 0.000 0.233 425 R C 2.203 178.554 176.300 0.084 0.000 1.137 425 R CA 1.954 58.094 56.100 0.066 0.000 0.945 425 R CB -0.465 29.857 30.300 0.038 0.000 0.845 425 R HN 0.570 nan 8.270 nan 0.000 0.430 426 D N -0.402 120.040 120.400 0.071 0.000 2.092 426 D HA -0.149 4.492 4.640 0.001 0.000 0.193 426 D C 1.830 178.212 176.300 0.137 0.000 0.994 426 D CA 1.771 55.822 54.000 0.085 0.000 0.828 426 D CB -0.488 40.342 40.800 0.050 0.000 0.963 426 D HN 0.209 nan 8.370 nan 0.000 0.450 427 T N 0.683 115.315 114.554 0.129 0.000 2.759 427 T HA -0.115 4.235 4.350 0.001 0.000 0.269 427 T C 2.009 176.877 174.700 0.279 0.000 1.042 427 T CA 1.682 63.889 62.100 0.179 0.000 1.140 427 T CB -0.430 68.520 68.868 0.136 0.000 0.864 427 T HN 0.179 nan 8.240 nan 0.000 0.455 428 T N 1.929 116.608 114.554 0.209 0.000 2.746 428 T HA -0.018 4.332 4.350 0.001 0.000 0.267 428 T C 2.414 177.228 174.700 0.190 0.000 1.039 428 T CA 1.101 63.319 62.100 0.197 0.000 1.142 428 T CB -0.515 68.438 68.868 0.142 0.000 0.866 428 T HN 0.445 nan 8.240 nan 0.000 0.444 429 A N 0.453 123.379 122.820 0.176 0.000 1.933 429 A HA -0.109 4.212 4.320 0.001 0.000 0.218 429 A C 2.049 179.744 177.584 0.186 0.000 1.175 429 A CA 1.509 53.636 52.037 0.150 0.000 0.628 429 A CB -1.114 17.965 19.000 0.131 0.000 0.814 429 A HN 0.709 nan 8.150 nan 0.000 0.444 430 W N 1.078 122.410 121.300 0.052 0.000 2.355 430 W HA -0.150 4.511 4.660 0.001 0.000 0.309 430 W C 2.222 178.770 176.519 0.048 0.000 1.206 430 W CA 2.504 59.877 57.345 0.047 0.000 1.284 430 W CB -0.538 28.952 29.460 0.049 0.000 1.145 430 W HN 0.257 nan 8.180 nan 0.000 0.502 431 T N 0.501 115.188 114.554 0.222 0.000 2.788 431 T HA -0.202 4.149 4.350 0.001 0.000 0.268 431 T C 1.786 176.441 174.700 -0.075 0.000 1.044 431 T CA 1.945 64.045 62.100 -0.000 0.000 1.139 431 T CB -0.735 68.288 68.868 0.258 0.000 0.867 431 T HN 0.015 nan 8.240 nan 0.000 0.454 432 V N 1.422 121.347 119.914 0.018 0.000 2.427 432 V HA -0.071 4.050 4.120 0.001 0.000 0.248 432 V C 2.852 178.903 176.094 -0.071 0.000 1.051 432 V CA 1.809 64.112 62.300 0.005 0.000 1.048 432 V CB -1.375 30.474 31.823 0.042 0.000 0.666 432 V HN 0.577 nan 8.190 nan 0.000 0.456 433 G N 0.048 108.781 108.800 -0.111 0.000 2.418 433 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 433 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 433 G C 1.712 176.461 174.900 -0.251 0.000 1.158 433 G CA 0.411 45.419 45.100 -0.154 0.000 0.771 433 G HN 0.328 nan 8.290 nan 0.000 0.545 434 R N 0.134 120.375 120.500 -0.432 0.000 2.105 434 R HA -0.004 4.337 4.340 0.001 0.000 0.239 434 R C 2.538 178.674 176.300 -0.273 0.000 1.135 434 R CA 0.895 56.714 56.100 -0.468 0.000 0.967 434 R CB -0.594 29.271 30.300 -0.726 0.000 0.861 434 R HN 0.465 nan 8.270 nan 0.000 0.442 435 I N -0.394 120.054 120.570 -0.202 0.000 2.162 435 I HA -0.268 3.903 4.170 0.001 0.000 0.238 435 I C 2.503 178.565 176.117 -0.091 0.000 1.076 435 I CA 0.872 62.099 61.300 -0.123 0.000 1.353 435 I CB -0.498 37.470 38.000 -0.052 0.000 1.063 435 I HN 0.097 nan 8.210 nan 0.000 0.408 436 C N 0.708 119.962 119.300 -0.078 0.000 2.403 436 C HA -0.194 4.267 4.460 0.001 0.000 0.279 436 C C 2.785 177.735 174.990 -0.066 0.000 1.269 436 C CA 1.380 60.364 59.018 -0.057 0.000 1.774 436 C CB -1.062 26.651 27.740 -0.044 0.000 1.993 436 C HN 0.497 nan 8.230 nan 0.000 0.496 437 E N -0.353 119.790 120.200 -0.094 0.000 2.060 437 E HA -0.057 4.294 4.350 0.001 0.000 0.189 437 E C 1.947 178.496 176.600 -0.084 0.000 0.974 437 E CA 0.841 57.186 56.400 -0.091 0.000 0.808 437 E CB 0.017 29.642 29.700 -0.125 0.000 0.768 437 E HN 0.582 nan 8.360 nan 0.000 0.453 438 L N -0.021 121.140 121.223 -0.103 0.000 2.298 438 L HA 0.114 4.454 4.340 0.001 0.000 0.209 438 L C 0.817 177.645 176.870 -0.070 0.000 1.084 438 L CA 0.341 55.128 54.840 -0.089 0.000 0.816 438 L CB 0.426 42.417 42.059 -0.113 0.000 0.967 438 L HN 0.050 nan 8.230 nan 0.000 0.460 439 L N 0.996 122.176 121.223 -0.070 0.000 2.732 439 L HA 0.236 4.577 4.340 0.001 0.000 0.246 439 L C -1.438 175.407 176.870 -0.041 0.000 1.407 439 L CA -1.061 53.749 54.840 -0.050 0.000 0.861 439 L CB 0.794 42.824 42.059 -0.048 0.000 1.161 439 L HN -0.133 nan 8.230 nan 0.000 0.510 440 P HA -0.238 nan 4.420 nan 0.000 0.214 440 P C 1.032 178.313 177.300 -0.032 0.000 1.169 440 P CA 1.509 64.588 63.100 -0.034 0.000 0.908 440 P CB 0.499 32.181 31.700 -0.030 0.000 0.791 441 E N 0.189 120.372 120.200 -0.028 0.000 2.070 441 E HA -0.180 4.171 4.350 0.001 0.000 0.197 441 E C 2.250 178.833 176.600 -0.029 0.000 1.004 441 E CA 1.708 58.092 56.400 -0.027 0.000 0.805 441 E CB -1.118 28.569 29.700 -0.021 0.000 0.744 441 E HN 0.273 nan 8.360 nan 0.000 0.451 442 A N 0.582 123.389 122.820 -0.022 0.000 2.125 442 A HA -0.033 4.287 4.320 0.001 0.000 0.219 442 A C 2.151 179.723 177.584 -0.020 0.000 1.156 442 A CA 1.912 53.940 52.037 -0.015 0.000 0.671 442 A CB -0.212 18.788 19.000 0.000 0.000 0.794 442 A HN 0.270 nan 8.150 nan 0.000 0.459 443 A N -0.454 122.348 122.820 -0.030 0.000 1.944 443 A HA 0.276 4.596 4.320 0.001 0.000 0.209 443 A C 1.883 179.428 177.584 -0.066 0.000 1.328 443 A CA 0.615 52.630 52.037 -0.037 0.000 0.693 443 A CB -0.452 18.530 19.000 -0.029 0.000 0.994 443 A HN 0.303 nan 8.150 nan 0.000 0.485 444 I N 1.225 121.757 120.570 -0.062 0.000 2.182 444 I HA -0.361 3.810 4.170 0.001 0.000 0.248 444 I C 1.468 177.506 176.117 -0.132 0.000 1.073 444 I CA 1.548 62.800 61.300 -0.081 0.000 1.335 444 I CB -0.339 37.629 38.000 -0.053 0.000 1.031 444 I HN 0.384 nan 8.210 nan 0.000 0.420 445 N N -0.090 118.545 118.700 -0.109 0.000 2.422 445 N HA -0.065 4.676 4.740 0.001 0.000 0.181 445 N C 0.755 176.170 175.510 -0.158 0.000 1.080 445 N CA 0.804 53.777 53.050 -0.128 0.000 0.893 445 N CB 0.061 38.504 38.487 -0.075 0.000 0.973 445 N HN 0.422 nan 8.380 nan 0.000 0.456 446 D N -0.037 120.279 120.400 -0.140 0.000 2.469 446 D HA 0.136 4.776 4.640 0.001 0.000 0.213 446 D C -0.208 176.013 176.300 -0.131 0.000 1.135 446 D CA 0.140 54.069 54.000 -0.118 0.000 0.834 446 D CB 1.672 42.439 40.800 -0.055 0.000 1.009 446 D HN -0.119 nan 8.370 nan 0.000 0.507 447 V N 0.145 119.951 119.914 -0.180 0.000 3.078 447 V HA 0.449 4.570 4.120 0.001 0.000 0.311 447 V C -1.858 174.131 176.094 -0.174 0.000 1.138 447 V CA -0.696 61.534 62.300 -0.116 0.000 1.007 447 V CB 2.885 34.691 31.823 -0.029 0.000 1.045 447 V HN -0.063 nan 8.190 nan 0.000 0.432 448 Y N 3.900 124.207 120.300 0.011 0.000 2.442 448 Y HA 0.632 5.182 4.550 0.001 0.000 0.344 448 Y C -0.603 175.302 175.900 0.010 0.000 0.976 448 Y CA -0.916 57.189 58.100 0.009 0.000 1.040 448 Y CB 2.198 40.663 38.460 0.008 0.000 1.228 448 Y HN 0.430 nan 8.280 nan 0.000 0.451 449 L N 4.394 125.745 121.223 0.212 0.000 2.264 449 L HA 0.511 4.852 4.340 0.001 0.000 0.289 449 L C -0.765 176.151 176.870 0.078 0.000 1.044 449 L CA -0.439 54.468 54.840 0.112 0.000 0.807 449 L CB 1.337 43.444 42.059 0.080 0.000 1.192 449 L HN 0.321 nan 8.230 nan 0.000 0.425 450 V N 4.648 124.592 119.914 0.049 0.000 2.409 450 V HA 0.459 4.580 4.120 0.001 0.000 0.291 450 V C -1.920 174.182 176.094 0.013 0.000 1.020 450 V CA -1.634 60.674 62.300 0.012 0.000 0.848 450 V CB 1.410 33.232 31.823 -0.001 0.000 0.990 450 V HN 0.652 nan 8.190 nan 0.000 0.430 451 P HA 0.157 nan 4.420 nan 0.000 0.265 451 P C -0.387 176.916 177.300 0.005 0.000 1.193 451 P CA -0.183 62.922 63.100 0.007 0.000 0.765 451 P CB 0.267 31.969 31.700 0.003 0.000 0.823 452 N N 0.740 119.445 118.700 0.009 0.000 2.431 452 N HA 0.063 4.804 4.740 0.001 0.000 0.265 452 N C 0.666 176.179 175.510 0.004 0.000 1.184 452 N CA 0.350 53.405 53.050 0.008 0.000 0.943 452 N CB 0.157 38.650 38.487 0.011 0.000 1.080 452 N HN 0.197 nan 8.380 nan 0.000 0.477 453 S N -0.045 115.656 115.700 0.002 0.000 2.562 453 S HA -0.025 4.445 4.470 0.001 0.000 0.221 453 S C 0.856 175.457 174.600 0.001 0.000 0.975 453 S CA -0.253 57.947 58.200 -0.000 0.000 0.918 453 S CB -0.194 63.005 63.200 -0.003 0.000 0.772 453 S HN 0.745 nan 8.310 nan 0.000 0.531 501 D N -0.131 120.299 120.400 0.049 0.000 2.433 501 D HA 0.027 4.668 4.640 0.001 0.000 0.255 501 D C 0.987 177.335 176.300 0.081 0.000 1.226 501 D CA -0.496 53.549 54.000 0.075 0.000 1.015 501 D CB 0.285 41.133 40.800 0.079 0.000 1.091 501 D HN 0.386 nan 8.370 nan 0.000 0.527 502 Y N 0.181 120.489 120.300 0.014 0.000 2.193 502 Y HA -0.207 4.344 4.550 0.001 0.000 0.285 502 Y C 2.311 178.218 175.900 0.012 0.000 1.166 502 Y CA 2.596 60.702 58.100 0.010 0.000 1.181 502 Y CB -0.587 37.878 38.460 0.008 0.000 0.976 502 Y HN 0.451 nan 8.280 nan 0.000 0.520 503 A N -0.291 122.482 122.820 -0.079 0.000 1.898 503 A HA -0.160 4.161 4.320 0.001 0.000 0.216 503 A C 2.475 179.972 177.584 -0.145 0.000 1.181 503 A CA 2.081 54.031 52.037 -0.146 0.000 0.620 503 A CB -1.331 17.670 19.000 0.001 0.000 0.819 503 A HN 0.603 nan 8.150 nan 0.000 0.442 504 S N 0.172 115.834 115.700 -0.063 0.000 2.368 504 S HA 0.123 4.593 4.470 0.001 0.000 0.225 504 S C 1.486 176.063 174.600 -0.039 0.000 1.030 504 S CA 0.688 58.878 58.200 -0.017 0.000 0.999 504 S CB -1.433 61.786 63.200 0.032 0.000 0.844 504 S HN 0.820 nan 8.310 nan 0.000 0.459 505 G N 0.000 108.749 108.800 -0.086 0.000 5.446 505 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 505 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 505 G CA 0.000 45.043 45.100 -0.096 0.000 0.502 505 G HN 0.000 nan 8.290 nan 0.000 0.925