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 1r0c_1_G DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 1 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 2 N N 2.886 121.568 118.700 -0.029 0.000 2.416 2 N HA 0.350 5.090 4.740 -0.000 0.000 0.246 2 N C -1.722 173.834 175.510 0.076 0.000 1.260 2 N CA -0.586 52.483 53.050 0.031 0.000 0.897 2 N CB 0.410 38.925 38.487 0.047 0.000 1.110 2 N HN 0.192 nan 8.380 nan 0.000 0.439 3 P HA -0.141 nan 4.420 nan 0.000 0.218 3 P C 0.574 177.916 177.300 0.070 0.000 1.146 3 P CA 1.228 64.364 63.100 0.059 0.000 0.813 3 P CB 0.145 31.871 31.700 0.044 0.000 0.778 4 L N -3.907 117.367 121.223 0.085 0.000 2.607 4 L HA 0.134 4.473 4.340 -0.000 0.000 0.228 4 L C 0.716 177.639 176.870 0.088 0.000 1.123 4 L CA -0.652 54.232 54.840 0.073 0.000 0.890 4 L CB -0.449 41.650 42.059 0.067 0.000 1.103 4 L HN -0.049 nan 8.230 nan 0.000 0.468 5 Y N 2.612 122.908 120.300 -0.007 0.000 2.721 5 Y HA -0.114 4.436 4.550 -0.000 0.000 0.329 5 Y C 1.099 176.977 175.900 -0.036 0.000 1.211 5 Y CA 0.004 58.096 58.100 -0.013 0.000 1.512 5 Y CB 0.202 38.657 38.460 -0.009 0.000 1.249 5 Y HN 0.188 nan 8.280 nan 0.000 0.549 6 Q N 1.784 121.201 119.800 -0.639 0.000 2.452 6 Q HA -0.265 4.075 4.340 -0.000 0.000 0.248 6 Q C -0.554 175.222 176.000 -0.374 0.000 0.874 6 Q CA 1.054 56.511 55.803 -0.578 0.000 1.208 6 Q CB -0.984 27.338 28.738 -0.692 0.000 1.569 6 Q HN 0.628 nan 8.270 nan 0.000 0.579 7 K N 0.837 121.088 120.400 -0.249 0.000 2.098 7 K HA 0.375 4.695 4.320 -0.000 0.000 0.261 7 K C 0.199 176.671 176.600 -0.214 0.000 0.987 7 K CA -0.510 55.645 56.287 -0.220 0.000 0.916 7 K CB 0.668 33.124 32.500 -0.073 0.000 1.039 7 K HN 0.100 nan 8.250 nan 0.000 0.455 8 H N 1.801 120.860 119.070 -0.019 0.000 2.548 8 H HA 0.255 4.810 4.556 -0.000 0.000 0.331 8 H C 0.016 175.350 175.328 0.011 0.000 1.093 8 H CA -0.266 55.776 56.048 -0.010 0.000 1.367 8 H CB 0.897 30.651 29.762 -0.014 0.000 1.455 8 H HN 0.212 nan 8.280 nan 0.000 0.519 9 I N 5.067 125.729 120.570 0.152 0.000 2.460 9 I HA 0.027 4.196 4.170 -0.000 0.000 0.277 9 I C 0.550 176.731 176.117 0.106 0.000 1.057 9 I CA -0.197 61.172 61.300 0.115 0.000 1.179 9 I CB 0.329 38.398 38.000 0.114 0.000 1.329 9 I HN 0.442 nan 8.210 nan 0.000 0.478 10 I N 2.664 123.287 120.570 0.088 0.000 3.132 10 I HA 0.118 4.287 4.170 -0.000 0.000 0.255 10 I C 1.157 177.315 176.117 0.068 0.000 1.118 10 I CA 0.916 62.252 61.300 0.061 0.000 1.463 10 I CB 0.100 38.115 38.000 0.026 0.000 1.356 10 I HN 0.439 nan 8.210 nan 0.000 0.463 11 S N -0.067 115.672 115.700 0.064 0.000 2.482 11 S HA 0.329 4.798 4.470 -0.000 0.000 0.303 11 S C 0.886 175.529 174.600 0.072 0.000 1.091 11 S CA -0.550 57.689 58.200 0.066 0.000 1.057 11 S CB 0.812 64.041 63.200 0.049 0.000 1.031 11 S HN 0.179 nan 8.310 nan 0.000 0.485 12 I N 5.345 125.963 120.570 0.080 0.000 2.423 12 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 12 I C 1.673 177.830 176.117 0.067 0.000 1.151 12 I CA 1.718 63.065 61.300 0.078 0.000 1.421 12 I CB -0.466 37.583 38.000 0.081 0.000 1.079 12 I HN 0.812 nan 8.210 nan 0.000 0.431 13 N N 0.084 118.819 118.700 0.059 0.000 2.512 13 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 13 N C 0.507 176.040 175.510 0.039 0.000 1.073 13 N CA 0.598 53.676 53.050 0.047 0.000 0.911 13 N CB -0.003 38.511 38.487 0.044 0.000 0.964 13 N HN 0.378 nan 8.380 nan 0.000 0.447 14 D N 0.382 120.807 120.400 0.043 0.000 2.340 14 D HA 0.104 4.743 4.640 -0.000 0.000 0.220 14 D C 0.005 176.328 176.300 0.039 0.000 1.039 14 D CA 0.360 54.383 54.000 0.038 0.000 0.866 14 D CB 0.416 41.241 40.800 0.042 0.000 0.913 14 D HN 0.214 nan 8.370 nan 0.000 0.523 15 L N 1.065 122.314 121.223 0.044 0.000 2.295 15 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 15 L C 0.748 177.637 176.870 0.031 0.000 1.035 15 L CA -0.681 54.186 54.840 0.045 0.000 0.806 15 L CB 1.661 43.757 42.059 0.062 0.000 1.214 15 L HN -0.146 nan 8.230 nan 0.000 0.426 16 S N 2.541 118.252 115.700 0.019 0.000 2.617 16 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 16 S C 1.081 175.672 174.600 -0.016 0.000 1.292 16 S CA -0.678 57.519 58.200 -0.005 0.000 1.010 16 S CB 1.426 64.623 63.200 -0.005 0.000 0.944 16 S HN 0.780 nan 8.310 nan 0.000 0.536 17 R N 0.790 121.246 120.500 -0.073 0.000 2.117 17 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 17 R C 0.792 177.066 176.300 -0.043 0.000 1.143 17 R CA 2.203 58.220 56.100 -0.139 0.000 0.968 17 R CB -0.738 29.398 30.300 -0.274 0.000 0.863 17 R HN 0.770 nan 8.270 nan 0.000 0.444 18 D N 0.747 121.134 120.400 -0.021 0.000 2.117 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 18 D C 1.427 177.751 176.300 0.041 0.000 0.987 18 D CA 1.268 55.275 54.000 0.013 0.000 0.829 18 D CB -0.331 40.474 40.800 0.009 0.000 0.961 18 D HN 0.349 nan 8.370 nan 0.000 0.460 19 D N 0.814 121.238 120.400 0.040 0.000 2.084 19 D HA -0.103 4.536 4.640 -0.000 0.000 0.194 19 D C 2.495 178.844 176.300 0.082 0.000 0.990 19 D CA 0.421 54.455 54.000 0.057 0.000 0.826 19 D CB -0.413 40.419 40.800 0.052 0.000 0.971 19 D HN 0.226 nan 8.370 nan 0.000 0.453 20 L N 1.009 122.291 121.223 0.099 0.000 2.013 20 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 20 L C 2.225 179.198 176.870 0.173 0.000 1.073 20 L CA 1.061 55.994 54.840 0.155 0.000 0.753 20 L CB -0.580 41.615 42.059 0.228 0.000 0.890 20 L HN 0.012 nan 8.230 nan 0.000 0.432 21 N N 0.137 118.936 118.700 0.166 0.000 2.104 21 N HA -0.197 4.542 4.740 -0.000 0.000 0.190 21 N C 1.807 177.390 175.510 0.122 0.000 1.024 21 N CA 1.268 54.415 53.050 0.161 0.000 0.853 21 N CB -0.396 38.170 38.487 0.132 0.000 1.008 21 N HN 0.187 nan 8.380 nan 0.000 0.424 22 L N 1.030 122.310 121.223 0.095 0.000 2.046 22 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 22 L C 2.059 178.977 176.870 0.080 0.000 1.077 22 L CA 1.328 56.215 54.840 0.078 0.000 0.747 22 L CB -0.611 41.486 42.059 0.064 0.000 0.896 22 L HN -0.112 nan 8.230 nan 0.000 0.432 23 V N -0.283 119.682 119.914 0.086 0.000 2.307 23 V HA -0.287 3.832 4.120 -0.000 0.000 0.245 23 V C 2.590 178.729 176.094 0.076 0.000 1.045 23 V CA 1.979 64.321 62.300 0.070 0.000 1.024 23 V CB -0.572 31.293 31.823 0.071 0.000 0.651 23 V HN 0.449 nan 8.190 nan 0.000 0.449 24 L N 0.187 121.492 121.223 0.136 0.000 2.079 24 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 24 L C 2.690 179.693 176.870 0.222 0.000 1.081 24 L CA 1.678 56.655 54.840 0.228 0.000 0.752 24 L CB -0.813 41.403 42.059 0.262 0.000 0.896 24 L HN 0.378 nan 8.230 nan 0.000 0.433 25 A N -0.446 122.463 122.820 0.148 0.000 1.897 25 A HA -0.156 4.163 4.320 -0.000 0.000 0.215 25 A C 2.367 180.004 177.584 0.089 0.000 1.181 25 A CA 2.058 54.168 52.037 0.122 0.000 0.620 25 A CB -0.840 18.213 19.000 0.090 0.000 0.821 25 A HN 0.378 nan 8.150 nan 0.000 0.443 26 T N 0.579 115.170 114.554 0.062 0.000 2.746 26 T HA -0.055 4.294 4.350 -0.000 0.000 0.267 26 T C 2.191 176.897 174.700 0.010 0.000 1.039 26 T CA 1.568 63.689 62.100 0.036 0.000 1.142 26 T CB -0.458 68.430 68.868 0.033 0.000 0.866 26 T HN 0.586 nan 8.240 nan 0.000 0.444 27 A N 1.590 124.385 122.820 -0.042 0.000 1.877 27 A HA 0.135 4.454 4.320 -0.000 0.000 0.216 27 A C 2.687 180.201 177.584 -0.118 0.000 1.186 27 A CA 1.874 53.794 52.037 -0.195 0.000 0.620 27 A CB -1.191 17.409 19.000 -0.666 0.000 0.822 27 A HN 0.515 nan 8.150 nan 0.000 0.443 28 A N -0.187 122.706 122.820 0.122 0.000 1.902 28 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 28 A C 2.115 179.711 177.584 0.019 0.000 1.181 28 A CA 1.873 54.025 52.037 0.191 0.000 0.623 28 A CB -0.427 18.713 19.000 0.232 0.000 0.818 28 A HN 0.572 nan 8.150 nan 0.000 0.443 29 K N -0.424 119.990 120.400 0.023 0.000 2.057 29 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 29 K C 1.793 178.386 176.600 -0.012 0.000 1.050 29 K CA 1.234 57.524 56.287 0.005 0.000 0.935 29 K CB -0.340 32.172 32.500 0.021 0.000 0.715 29 K HN 0.440 nan 8.250 nan 0.000 0.439 30 L N 1.166 122.387 121.223 -0.003 0.000 2.201 30 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 30 L C 2.570 179.437 176.870 -0.005 0.000 1.105 30 L CA 1.038 55.901 54.840 0.037 0.000 0.775 30 L CB -0.254 41.865 42.059 0.100 0.000 0.913 30 L HN 0.177 nan 8.230 nan 0.000 0.440 31 K N 0.440 120.698 120.400 -0.237 0.000 2.062 31 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 31 K C 2.142 178.572 176.600 -0.283 0.000 1.051 31 K CA 1.195 57.071 56.287 -0.685 0.000 0.941 31 K CB -0.004 31.794 32.500 -1.170 0.000 0.719 31 K HN 0.233 nan 8.250 nan 0.000 0.440 32 A N 0.977 123.706 122.820 -0.152 0.000 1.897 32 A HA -0.026 4.293 4.320 -0.000 0.000 0.215 32 A C 0.457 178.024 177.584 -0.029 0.000 1.181 32 A CA 1.005 52.999 52.037 -0.070 0.000 0.620 32 A CB -0.032 18.944 19.000 -0.040 0.000 0.821 32 A HN 0.318 nan 8.150 nan 0.000 0.443 33 N N 0.416 119.108 118.700 -0.014 0.000 2.664 33 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 33 N C -3.192 172.336 175.510 0.029 0.000 1.108 33 N CA -1.101 51.955 53.050 0.010 0.000 0.822 33 N CB 1.211 39.704 38.487 0.009 0.000 1.199 33 N HN 0.043 nan 8.380 nan 0.000 0.529 34 P HA 0.030 nan 4.420 nan 0.000 0.266 34 P C -0.467 176.865 177.300 0.054 0.000 1.195 34 P CA 0.331 63.475 63.100 0.074 0.000 0.768 34 P CB 0.699 32.450 31.700 0.086 0.000 0.838 35 Q N 3.488 123.322 119.800 0.056 0.000 2.932 35 Q HA 0.180 4.520 4.340 -0.000 0.000 0.248 35 Q C -1.903 174.121 176.000 0.040 0.000 0.982 35 Q CA -1.484 54.343 55.803 0.040 0.000 0.730 35 Q CB 1.147 29.905 28.738 0.034 0.000 1.249 35 Q HN 0.343 nan 8.270 nan 0.000 0.476 36 P HA -0.195 nan 4.420 nan 0.000 0.220 36 P C 0.340 177.657 177.300 0.029 0.000 1.144 36 P CA 1.325 64.448 63.100 0.039 0.000 0.800 36 P CB 0.382 32.104 31.700 0.037 0.000 0.772 37 E N -1.890 118.319 120.200 0.014 0.000 2.603 37 E HA 0.099 4.449 4.350 -0.000 0.000 0.211 37 E C 1.387 177.978 176.600 -0.016 0.000 0.995 37 E CA -0.313 56.083 56.400 -0.007 0.000 0.990 37 E CB -0.323 29.363 29.700 -0.024 0.000 1.036 37 E HN 0.151 nan 8.360 nan 0.000 0.475 38 L N 0.678 121.904 121.223 0.004 0.000 2.043 38 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 38 L C 1.459 178.333 176.870 0.006 0.000 1.075 38 L CA 1.882 56.726 54.840 0.007 0.000 0.752 38 L CB -0.142 41.931 42.059 0.024 0.000 0.891 38 L HN 0.122 nan 8.230 nan 0.000 0.432 39 L N -0.994 120.236 121.223 0.013 0.000 3.062 39 L HA 0.133 4.473 4.340 -0.000 0.000 0.255 39 L C 1.672 178.551 176.870 0.016 0.000 1.274 39 L CA -0.233 54.619 54.840 0.021 0.000 1.047 39 L CB -0.199 41.879 42.059 0.033 0.000 1.402 39 L HN 0.200 nan 8.230 nan 0.000 0.550 40 K N 0.854 121.238 120.400 -0.027 0.000 2.013 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.225 40 K C 1.076 177.722 176.600 0.078 0.000 1.056 40 K CA 2.090 58.347 56.287 -0.050 0.000 0.971 40 K CB -0.124 32.224 32.500 -0.253 0.000 0.731 40 K HN 0.525 nan 8.250 nan 0.000 0.450 41 H N -0.239 118.849 119.070 0.029 0.000 2.567 41 H HA 0.120 4.676 4.556 -0.000 0.000 0.294 41 H C -0.412 174.932 175.328 0.027 0.000 1.050 41 H CA -0.775 55.289 56.048 0.027 0.000 1.168 41 H CB 0.453 30.231 29.762 0.026 0.000 1.422 41 H HN -0.057 nan 8.280 nan 0.000 0.562 42 K N 1.568 122.047 120.400 0.131 0.000 2.110 42 K HA 0.343 4.663 4.320 -0.000 0.000 0.263 42 K C -0.407 176.227 176.600 0.057 0.000 0.975 42 K CA -0.717 55.619 56.287 0.082 0.000 0.895 42 K CB 2.669 35.206 32.500 0.061 0.000 1.060 42 K HN -0.089 nan 8.250 nan 0.000 0.448 43 V N 4.455 124.397 119.914 0.046 0.000 2.444 43 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 43 V C -0.055 176.053 176.094 0.023 0.000 1.022 43 V CA -0.782 61.537 62.300 0.032 0.000 0.850 43 V CB 1.282 33.130 31.823 0.041 0.000 0.992 43 V HN 0.558 nan 8.190 nan 0.000 0.426 44 I N 3.757 124.327 120.570 -0.001 0.000 2.433 44 I HA 0.719 4.888 4.170 -0.000 0.000 0.292 44 I C 0.411 176.513 176.117 -0.026 0.000 1.001 44 I CA -0.693 60.599 61.300 -0.013 0.000 1.119 44 I CB 1.987 39.972 38.000 -0.025 0.000 1.289 44 I HN 0.643 nan 8.210 nan 0.000 0.438 45 A N 3.987 126.787 122.820 -0.033 0.000 2.289 45 A HA 0.477 4.797 4.320 -0.000 0.000 0.298 45 A C 0.017 177.521 177.584 -0.135 0.000 1.208 45 A CA -0.283 51.717 52.037 -0.062 0.000 0.845 45 A CB 0.821 19.799 19.000 -0.037 0.000 1.125 45 A HN 0.625 nan 8.150 nan 0.000 0.517 46 S N 2.068 117.678 115.700 -0.150 0.000 2.512 46 S HA 0.355 4.825 4.470 -0.000 0.000 0.291 46 S C -0.597 173.803 174.600 -0.332 0.000 1.151 46 S CA -0.514 57.607 58.200 -0.131 0.000 1.120 46 S CB -0.747 62.466 63.200 0.022 0.000 1.029 46 S HN 0.709 nan 8.310 nan 0.000 0.485 47 C N 6.014 124.981 119.300 -0.555 0.000 2.176 47 C HA 0.470 4.929 4.460 -0.000 0.000 0.329 47 C C -0.240 174.243 174.990 -0.844 0.000 1.113 47 C CA -0.851 57.501 59.018 -1.110 0.000 1.562 47 C CB -1.920 25.331 27.740 -0.814 0.000 2.040 47 C HN 0.796 nan 8.230 nan 0.000 0.460 48 F N 2.840 122.349 119.950 -0.734 0.000 2.359 48 F HA 0.333 4.860 4.527 -0.000 0.000 0.355 48 F C 1.002 176.789 175.800 -0.020 0.000 1.132 48 F CA -0.981 56.880 58.000 -0.231 0.000 1.246 48 F CB -0.111 38.806 39.000 -0.139 0.000 1.569 48 F HN 0.535 nan 8.300 nan 0.000 0.561 49 F N 0.335 120.401 119.950 0.193 0.000 2.250 49 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 49 F C 1.362 177.196 175.800 0.057 0.000 1.077 49 F CA 1.023 59.143 58.000 0.201 0.000 1.348 49 F CB -0.051 38.934 39.000 -0.025 0.000 1.040 49 F HN 0.273 nan 8.300 nan 0.000 0.509 50 E N 0.441 120.780 120.200 0.233 0.000 2.199 50 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 50 E C -0.702 176.033 176.600 0.226 0.000 0.882 50 E CA -0.913 55.578 56.400 0.152 0.000 0.759 50 E CB 1.454 31.204 29.700 0.082 0.000 1.148 50 E HN 0.028 nan 8.360 nan 0.000 0.412 51 A N 3.169 126.086 122.820 0.161 0.000 2.483 51 A HA 0.335 4.655 4.320 -0.000 0.000 0.238 51 A C 0.182 177.844 177.584 0.129 0.000 1.070 51 A CA 0.359 52.473 52.037 0.129 0.000 0.770 51 A CB 0.591 19.628 19.000 0.062 0.000 1.008 51 A HN 0.470 nan 8.150 nan 0.000 0.497 52 S N 0.999 116.735 115.700 0.059 0.000 2.891 52 S HA 0.198 4.668 4.470 -0.000 0.000 0.141 52 S C 0.857 175.401 174.600 -0.094 0.000 0.993 52 S CA 0.145 58.378 58.200 0.056 0.000 1.051 52 S CB -0.653 62.671 63.200 0.208 0.000 1.657 52 S HN 0.838 nan 8.310 nan 0.000 0.482 53 T N 3.314 117.812 114.554 -0.094 0.000 2.592 53 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 53 T C 2.122 176.768 174.700 -0.089 0.000 1.060 53 T CA 1.758 63.786 62.100 -0.120 0.000 1.167 53 T CB -0.310 68.522 68.868 -0.060 0.000 0.863 53 T HN 0.499 nan 8.240 nan 0.000 0.431 54 R N 0.897 121.388 120.500 -0.016 0.000 2.103 54 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 54 R C 2.476 178.802 176.300 0.044 0.000 1.132 54 R CA 2.415 58.528 56.100 0.023 0.000 0.925 54 R CB -1.374 28.963 30.300 0.062 0.000 0.842 54 R HN 0.412 nan 8.270 nan 0.000 0.430 55 T N 1.153 115.771 114.554 0.105 0.000 2.759 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 55 T C 1.916 176.740 174.700 0.208 0.000 1.042 55 T CA 1.488 63.726 62.100 0.230 0.000 1.140 55 T CB -0.177 68.936 68.868 0.409 0.000 0.864 55 T HN 0.341 nan 8.240 nan 0.000 0.455 56 R N 0.455 120.861 120.500 -0.156 0.000 2.062 56 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 56 R C 2.413 178.645 176.300 -0.114 0.000 1.136 56 R CA 1.088 56.896 56.100 -0.487 0.000 0.948 56 R CB -0.417 29.255 30.300 -1.046 0.000 0.845 56 R HN 0.356 nan 8.270 nan 0.000 0.430 57 L N 0.180 121.347 121.223 -0.093 0.000 2.079 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 57 L C 2.683 179.568 176.870 0.024 0.000 1.081 57 L CA 1.445 56.270 54.840 -0.026 0.000 0.752 57 L CB -0.525 41.514 42.059 -0.034 0.000 0.896 57 L HN 0.301 nan 8.230 nan 0.000 0.433 58 S N -0.225 115.495 115.700 0.034 0.000 2.348 58 S HA -0.182 4.288 4.470 -0.000 0.000 0.221 58 S C 1.972 176.587 174.600 0.025 0.000 1.033 58 S CA 1.235 59.437 58.200 0.002 0.000 1.010 58 S CB -0.323 62.866 63.200 -0.018 0.000 0.891 58 S HN 0.308 nan 8.310 nan 0.000 0.442 59 F N 1.543 121.527 119.950 0.056 0.000 2.075 59 F HA -0.049 4.477 4.527 -0.000 0.000 0.297 59 F C 2.666 178.489 175.800 0.037 0.000 1.113 59 F CA 1.847 59.891 58.000 0.075 0.000 1.218 59 F CB -0.236 38.869 39.000 0.174 0.000 0.984 59 F HN 0.301 nan 8.300 nan 0.000 0.472 60 E N -0.844 119.512 120.200 0.259 0.000 2.110 60 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 60 E C 2.065 178.766 176.600 0.169 0.000 0.988 60 E CA 1.696 58.185 56.400 0.149 0.000 0.804 60 E CB -0.208 29.569 29.700 0.128 0.000 0.745 60 E HN 0.315 nan 8.360 nan 0.000 0.458 61 T N 0.103 114.740 114.554 0.138 0.000 2.777 61 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 61 T C 2.070 176.811 174.700 0.067 0.000 1.040 61 T CA 1.143 63.311 62.100 0.113 0.000 1.141 61 T CB -0.113 68.766 68.868 0.020 0.000 0.868 61 T HN 0.053 nan 8.240 nan 0.000 0.444 62 S N 1.293 117.005 115.700 0.021 0.000 2.359 62 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 62 S C 2.106 176.722 174.600 0.027 0.000 1.035 62 S CA 1.280 59.473 58.200 -0.011 0.000 1.018 62 S CB -0.383 62.797 63.200 -0.033 0.000 0.876 62 S HN 0.433 nan 8.310 nan 0.000 0.448 63 M N 0.596 120.214 119.600 0.030 0.000 2.065 63 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 63 M C 2.174 178.426 176.300 -0.079 0.000 1.069 63 M CA 1.540 56.813 55.300 -0.045 0.000 1.110 63 M CB -0.747 31.772 32.600 -0.134 0.000 1.328 63 M HN 0.360 nan 8.290 nan 0.000 0.405 64 H N -0.236 118.855 119.070 0.036 0.000 2.387 64 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 64 H C 2.240 177.582 175.328 0.022 0.000 1.090 64 H CA 1.188 57.252 56.048 0.027 0.000 1.332 64 H CB -0.310 29.462 29.762 0.017 0.000 1.386 64 H HN 0.256 nan 8.280 nan 0.000 0.516 65 R N 0.822 121.398 120.500 0.127 0.000 2.159 65 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 65 R C 1.922 178.261 176.300 0.064 0.000 1.131 65 R CA 0.527 56.673 56.100 0.076 0.000 0.982 65 R CB -0.416 29.907 30.300 0.037 0.000 0.868 65 R HN 0.344 nan 8.270 nan 0.000 0.453 66 L N -0.637 120.619 121.223 0.054 0.000 2.653 66 L HA 0.201 4.541 4.340 -0.000 0.000 0.231 66 L C 1.069 177.963 176.870 0.040 0.000 1.153 66 L CA 0.348 55.214 54.840 0.044 0.000 0.933 66 L CB 0.261 42.343 42.059 0.038 0.000 1.175 66 L HN 0.310 nan 8.230 nan 0.000 0.473 67 G N 0.248 109.082 108.800 0.055 0.000 2.184 67 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 67 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 67 G C 0.473 175.404 174.900 0.052 0.000 0.975 67 G CA 0.162 45.297 45.100 0.059 0.000 0.642 67 G HN 0.510 nan 8.290 nan 0.000 0.536 68 A N -0.273 122.558 122.820 0.017 0.000 2.332 68 A HA 0.764 5.084 4.320 -0.000 0.000 0.258 68 A C 0.772 178.327 177.584 -0.047 0.000 1.087 68 A CA 0.936 52.968 52.037 -0.007 0.000 0.802 68 A CB 0.761 19.744 19.000 -0.028 0.000 1.042 68 A HN 1.021 nan 8.150 nan 0.000 0.489 69 S N -0.887 114.801 115.700 -0.019 0.000 2.578 69 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 69 S C -0.548 174.013 174.600 -0.066 0.000 1.195 69 S CA -0.445 57.748 58.200 -0.013 0.000 1.050 69 S CB 0.956 64.180 63.200 0.040 0.000 1.012 69 S HN 0.615 nan 8.310 nan 0.000 0.511 70 V N 4.121 123.999 119.914 -0.059 0.000 2.540 70 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 70 V C -0.386 175.719 176.094 0.018 0.000 1.035 70 V CA -0.712 61.558 62.300 -0.050 0.000 0.873 70 V CB 1.506 33.264 31.823 -0.108 0.000 0.992 70 V HN 0.734 nan 8.190 nan 0.000 0.428 71 V N 1.270 121.191 119.914 0.012 0.000 2.876 71 V HA 1.155 5.274 4.120 -0.000 0.000 0.312 71 V C 0.006 176.102 176.094 0.003 0.000 1.085 71 V CA 0.211 62.531 62.300 0.033 0.000 0.945 71 V CB 1.443 33.301 31.823 0.058 0.000 1.017 71 V HN 1.419 nan 8.190 nan 0.000 0.428 72 G N 1.995 110.804 108.800 0.016 0.000 2.336 72 G HA2 0.661 4.621 3.960 -0.000 0.000 0.286 72 G HA3 0.661 4.621 3.960 -0.000 0.000 0.286 72 G C -1.530 173.373 174.900 0.004 0.000 1.269 72 G CA 0.056 45.096 45.100 -0.099 0.000 0.873 72 G HN 2.175 nan 8.290 nan 0.000 0.494 73 F N -1.781 118.153 119.950 -0.026 0.000 2.741 73 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 73 F C -0.076 175.719 175.800 -0.009 0.000 1.149 73 F CA -0.728 57.248 58.000 -0.041 0.000 0.930 73 F CB 1.552 40.498 39.000 -0.090 0.000 1.312 73 F HN 0.685 nan 8.300 nan 0.000 0.450 74 S N 0.108 115.948 115.700 0.234 0.000 2.383 74 S HA 0.214 4.684 4.470 -0.000 0.000 0.227 74 S C -0.760 173.976 174.600 0.227 0.000 1.261 74 S CA -0.519 57.785 58.200 0.174 0.000 1.262 74 S CB -0.543 62.675 63.200 0.031 0.000 0.992 74 S HN 0.805 nan 8.310 nan 0.000 0.491 75 D N 1.899 122.532 120.400 0.389 0.000 2.730 75 D HA -0.012 4.628 4.640 -0.000 0.000 0.225 75 D C -0.079 176.291 176.300 0.116 0.000 1.107 75 D CA 1.020 55.126 54.000 0.176 0.000 0.837 75 D CB 0.204 41.066 40.800 0.103 0.000 1.171 75 D HN 0.297 nan 8.370 nan 0.000 0.498 76 S N 2.082 117.815 115.700 0.056 0.000 2.514 76 S HA 0.468 4.938 4.470 -0.000 0.000 0.193 76 S C 0.178 174.787 174.600 0.016 0.000 0.790 76 S CA -0.139 58.085 58.200 0.040 0.000 0.958 76 S CB 0.125 63.350 63.200 0.043 0.000 1.696 76 S HN 1.146 nan 8.310 nan 0.000 0.514 77 A N 1.167 123.988 122.820 0.001 0.000 3.028 77 A HA -0.201 4.118 4.320 -0.000 0.000 0.248 77 A C 0.945 178.520 177.584 -0.015 0.000 1.316 77 A CA 1.261 53.291 52.037 -0.012 0.000 1.003 77 A CB -2.024 16.973 19.000 -0.006 0.000 1.148 77 A HN 0.578 nan 8.150 nan 0.000 0.828 78 N N -0.123 118.570 118.700 -0.012 0.000 2.236 78 N HA 0.095 4.835 4.740 -0.000 0.000 0.196 78 N C 0.788 176.280 175.510 -0.031 0.000 1.114 78 N CA 1.250 54.295 53.050 -0.008 0.000 0.859 78 N CB 0.508 39.005 38.487 0.016 0.000 0.982 78 N HN 1.047 nan 8.380 nan 0.000 0.493 79 T N -2.651 111.859 114.554 -0.073 0.000 2.724 79 T HA 0.394 4.744 4.350 -0.000 0.000 0.274 79 T C 0.691 175.321 174.700 -0.118 0.000 0.984 79 T CA -0.587 61.434 62.100 -0.131 0.000 1.024 79 T CB 1.427 70.114 68.868 -0.301 0.000 1.320 79 T HN -0.057 nan 8.240 nan 0.000 0.555 80 S N -0.700 114.918 115.700 -0.137 0.000 2.593 80 S HA 0.294 4.764 4.470 -0.000 0.000 0.236 80 S C 1.405 175.943 174.600 -0.102 0.000 0.991 80 S CA -0.573 57.570 58.200 -0.095 0.000 0.963 80 S CB -0.653 62.508 63.200 -0.066 0.000 0.865 80 S HN 0.580 nan 8.310 nan 0.000 0.488 81 L N 1.095 122.223 121.223 -0.158 0.000 2.209 81 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 81 L C 2.723 179.563 176.870 -0.050 0.000 1.094 81 L CA 0.861 55.630 54.840 -0.118 0.000 0.790 81 L CB -1.001 40.938 42.059 -0.200 0.000 0.932 81 L HN 0.528 nan 8.230 nan 0.000 0.447 82 G N 0.323 109.090 108.800 -0.055 0.000 2.549 82 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.222 82 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.222 82 G C 1.011 175.899 174.900 -0.021 0.000 1.100 82 G CA 0.085 45.172 45.100 -0.022 0.000 0.739 82 G HN 0.256 nan 8.290 nan 0.000 0.577 83 K N 1.216 121.599 120.400 -0.029 0.000 2.036 83 K HA -0.015 4.305 4.320 -0.000 0.000 0.246 83 K C 1.591 178.177 176.600 -0.022 0.000 1.148 83 K CA 0.030 56.302 56.287 -0.025 0.000 1.200 83 K CB -0.127 32.357 32.500 -0.027 0.000 0.964 83 K HN 0.176 nan 8.250 nan 0.000 0.364 84 K N 2.098 122.486 120.400 -0.020 0.000 2.277 84 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 84 K C 1.625 178.210 176.600 -0.026 0.000 1.044 84 K CA 1.751 58.025 56.287 -0.021 0.000 0.932 84 K CB -0.093 32.396 32.500 -0.019 0.000 0.726 84 K HN 0.839 nan 8.250 nan 0.000 0.473 85 G N 1.039 109.824 108.800 -0.026 0.000 2.453 85 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 85 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 85 G C 0.217 175.094 174.900 -0.038 0.000 1.201 85 G CA 0.203 45.286 45.100 -0.029 0.000 0.784 85 G HN 0.486 nan 8.290 nan 0.000 0.545 86 E N 1.707 121.885 120.200 -0.037 0.000 2.558 86 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 86 E C 0.520 177.082 176.600 -0.064 0.000 0.968 86 E CA -0.009 56.363 56.400 -0.047 0.000 0.939 86 E CB 0.274 29.953 29.700 -0.036 0.000 0.921 86 E HN 0.330 nan 8.360 nan 0.000 0.477 87 T N 1.860 116.356 114.554 -0.098 0.000 2.882 87 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 87 T C 1.118 175.712 174.700 -0.176 0.000 1.014 87 T CA -0.861 61.152 62.100 -0.145 0.000 1.049 87 T CB 1.088 69.839 68.868 -0.196 0.000 1.001 87 T HN 0.517 nan 8.240 nan 0.000 0.525 88 L N 2.099 123.190 121.223 -0.221 0.000 2.046 88 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 88 L C 2.709 179.391 176.870 -0.313 0.000 1.077 88 L CA 2.305 56.994 54.840 -0.253 0.000 0.747 88 L CB -1.670 40.177 42.059 -0.353 0.000 0.896 88 L HN 0.949 nan 8.230 nan 0.000 0.432 89 A N -0.447 122.054 122.820 -0.532 0.000 1.859 89 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 89 A C 2.061 179.320 177.584 -0.541 0.000 1.198 89 A CA 2.183 53.620 52.037 -1.000 0.000 0.629 89 A CB -1.158 16.753 19.000 -1.815 0.000 0.830 89 A HN 0.522 nan 8.150 nan 0.000 0.446 90 D N -0.944 119.241 120.400 -0.358 0.000 2.158 90 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 90 D C 2.039 178.275 176.300 -0.107 0.000 0.995 90 D CA 1.792 55.689 54.000 -0.171 0.000 0.846 90 D CB -0.590 40.137 40.800 -0.121 0.000 0.941 90 D HN 0.444 nan 8.370 nan 0.000 0.456 91 T N 0.742 115.243 114.554 -0.087 0.000 2.777 91 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 91 T C 1.861 176.560 174.700 -0.001 0.000 1.040 91 T CA 0.422 62.520 62.100 -0.005 0.000 1.141 91 T CB 0.053 68.990 68.868 0.114 0.000 0.868 91 T HN 0.087 nan 8.240 nan 0.000 0.444 92 I N 1.500 122.063 120.570 -0.012 0.000 2.315 92 I HA -0.043 4.126 4.170 -0.000 0.000 0.248 92 I C 2.492 178.608 176.117 -0.001 0.000 1.117 92 I CA 1.019 62.330 61.300 0.017 0.000 1.404 92 I CB -1.448 36.573 38.000 0.036 0.000 1.071 92 I HN 0.155 nan 8.210 nan 0.000 0.419 93 S N 0.557 116.256 115.700 -0.000 0.000 2.442 93 S HA -0.074 4.395 4.470 -0.000 0.000 0.236 93 S C 2.143 176.709 174.600 -0.057 0.000 1.007 93 S CA 0.842 59.057 58.200 0.025 0.000 0.965 93 S CB -0.040 63.193 63.200 0.055 0.000 0.773 93 S HN 0.269 nan 8.310 nan 0.000 0.504 94 V N 1.269 121.103 119.914 -0.133 0.000 2.436 94 V HA 0.084 4.204 4.120 -0.000 0.000 0.240 94 V C 1.947 177.667 176.094 -0.622 0.000 1.040 94 V CA 0.843 62.967 62.300 -0.294 0.000 1.052 94 V CB -0.450 31.225 31.823 -0.247 0.000 0.707 94 V HN 0.404 nan 8.190 nan 0.000 0.469 95 I N 1.696 121.991 120.570 -0.458 0.000 2.335 95 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 95 I C 2.447 178.419 176.117 -0.242 0.000 1.129 95 I CA 1.828 62.868 61.300 -0.434 0.000 1.402 95 I CB -0.416 37.524 38.000 -0.100 0.000 1.069 95 I HN 0.470 nan 8.210 nan 0.000 0.424 96 S N -0.539 115.077 115.700 -0.139 0.000 2.555 96 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 96 S C 1.800 176.392 174.600 -0.014 0.000 0.978 96 S CA 0.989 59.166 58.200 -0.037 0.000 0.934 96 S CB -0.783 62.420 63.200 0.004 0.000 0.766 96 S HN 0.591 nan 8.310 nan 0.000 0.533 97 T N -2.434 112.084 114.554 -0.061 0.000 3.081 97 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 97 T C 1.197 176.045 174.700 0.246 0.000 1.100 97 T CA -0.129 62.011 62.100 0.066 0.000 1.038 97 T CB -0.368 68.545 68.868 0.075 0.000 0.962 97 T HN 0.357 nan 8.240 nan 0.000 0.516 98 Y N 2.119 122.439 120.300 0.033 0.000 2.301 98 Y HA 0.409 4.959 4.550 -0.000 0.000 0.295 98 Y C 1.609 177.524 175.900 0.024 0.000 1.126 98 Y CA -0.842 57.275 58.100 0.028 0.000 1.154 98 Y CB -0.635 37.844 38.460 0.032 0.000 1.075 98 Y HN 0.285 nan 8.280 nan 0.000 0.534 99 V N -2.054 117.973 119.914 0.187 0.000 3.267 99 V HA 0.459 4.579 4.120 -0.000 0.000 0.317 99 V C 0.449 176.583 176.094 0.066 0.000 1.131 99 V CA -0.711 61.653 62.300 0.106 0.000 1.031 99 V CB 1.752 33.624 31.823 0.082 0.000 1.159 99 V HN 0.000 nan 8.190 nan 0.000 0.454 100 D N 0.649 121.078 120.400 0.048 0.000 2.367 100 D HA 0.510 5.150 4.640 -0.000 0.000 0.207 100 D C 0.519 176.828 176.300 0.015 0.000 1.034 100 D CA 1.365 55.385 54.000 0.032 0.000 0.861 100 D CB 1.243 42.065 40.800 0.036 0.000 0.943 100 D HN 0.979 nan 8.370 nan 0.000 0.515 101 A N 0.276 123.105 122.820 0.015 0.000 2.605 101 A HA 0.621 4.940 4.320 -0.000 0.000 0.294 101 A C -1.686 175.891 177.584 -0.011 0.000 1.062 101 A CA -0.616 51.423 52.037 0.004 0.000 0.682 101 A CB 1.034 20.035 19.000 0.001 0.000 1.278 101 A HN 0.011 nan 8.150 nan 0.000 0.410 102 I N 1.508 122.066 120.570 -0.020 0.000 2.439 102 I HA 0.395 4.565 4.170 -0.000 0.000 0.283 102 I C -0.868 175.174 176.117 -0.124 0.000 1.023 102 I CA -0.820 60.445 61.300 -0.059 0.000 1.100 102 I CB 1.944 39.929 38.000 -0.024 0.000 1.238 102 I HN 0.333 nan 8.210 nan 0.000 0.445 103 V N 7.844 127.622 119.914 -0.227 0.000 2.350 103 V HA 0.498 4.618 4.120 -0.000 0.000 0.276 103 V C 0.079 175.887 176.094 -0.476 0.000 1.028 103 V CA -0.326 61.720 62.300 -0.423 0.000 0.860 103 V CB 1.315 32.749 31.823 -0.649 0.000 0.990 103 V HN 0.714 nan 8.190 nan 0.000 0.453 104 M N 4.799 124.143 119.600 -0.426 0.000 2.457 104 M HA 0.753 5.233 4.480 -0.000 0.000 0.300 104 M C -0.931 175.122 176.300 -0.411 0.000 1.141 104 M CA -0.838 54.223 55.300 -0.398 0.000 0.901 104 M CB 2.496 35.069 32.600 -0.045 0.000 1.687 104 M HN 0.468 nan 8.290 nan 0.000 0.449 105 R N 1.378 121.576 120.500 -0.505 0.000 2.637 105 R HA 0.673 5.013 4.340 -0.000 0.000 0.291 105 R C -1.980 174.363 176.300 0.071 0.000 0.963 105 R CA -0.373 55.554 56.100 -0.288 0.000 0.901 105 R CB 1.712 31.762 30.300 -0.416 0.000 1.160 105 R HN 1.010 nan 8.270 nan 0.000 0.457 106 H N 3.297 122.355 119.070 -0.020 0.000 2.996 106 H HA 0.320 4.876 4.556 -0.000 0.000 0.368 106 H C -2.052 173.269 175.328 -0.011 0.000 1.185 106 H CA -1.818 54.236 56.048 0.009 0.000 1.160 106 H CB 2.789 32.475 29.762 -0.126 0.000 1.820 106 H HN 0.415 nan 8.280 nan 0.000 0.547 107 P HA -0.061 nan 4.420 nan 0.000 0.233 107 P C -0.550 176.829 177.300 0.133 0.000 1.167 107 P CA 0.742 63.864 63.100 0.036 0.000 0.770 107 P CB 0.676 32.346 31.700 -0.050 0.000 0.837 108 Q N 0.362 120.369 119.800 0.344 0.000 2.282 108 Q HA 0.295 4.635 4.340 -0.000 0.000 0.260 108 Q C -0.512 175.500 176.000 0.020 0.000 0.964 108 Q CA -0.814 55.076 55.803 0.145 0.000 0.880 108 Q CB 1.365 30.170 28.738 0.111 0.000 1.286 108 Q HN -0.029 nan 8.270 nan 0.000 0.445 109 E N 0.389 120.586 120.200 -0.005 0.000 2.414 109 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 109 E C 0.829 177.388 176.600 -0.069 0.000 1.000 109 E CA 1.251 57.636 56.400 -0.026 0.000 0.914 109 E CB 0.389 30.081 29.700 -0.013 0.000 0.948 109 E HN 0.855 nan 8.360 nan 0.000 0.444 110 G N 1.902 110.657 108.800 -0.075 0.000 2.175 110 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.244 110 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.244 110 G C 1.162 175.969 174.900 -0.156 0.000 0.982 110 G CA 0.607 45.651 45.100 -0.095 0.000 0.641 110 G HN 0.685 nan 8.290 nan 0.000 0.527 111 A N 0.640 123.318 122.820 -0.236 0.000 1.873 111 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 111 A C 2.882 180.317 177.584 -0.247 0.000 1.193 111 A CA 3.369 55.169 52.037 -0.394 0.000 0.629 111 A CB -1.072 17.568 19.000 -0.600 0.000 0.826 111 A HN 1.868 nan 8.150 nan 0.000 0.447 112 A N -0.689 122.036 122.820 -0.157 0.000 1.933 112 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 112 A C 2.206 179.717 177.584 -0.121 0.000 1.175 112 A CA 1.940 53.908 52.037 -0.115 0.000 0.628 112 A CB -0.456 18.500 19.000 -0.072 0.000 0.814 112 A HN 0.576 nan 8.150 nan 0.000 0.444 113 R N -0.393 120.045 120.500 -0.103 0.000 2.073 113 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 113 R C 2.087 178.331 176.300 -0.094 0.000 1.134 113 R CA 1.727 57.769 56.100 -0.096 0.000 0.952 113 R CB -0.545 29.716 30.300 -0.065 0.000 0.850 113 R HN 0.498 nan 8.270 nan 0.000 0.433 114 L N 0.169 121.351 121.223 -0.069 0.000 2.046 114 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 114 L C 2.327 179.251 176.870 0.089 0.000 1.077 114 L CA 1.902 56.752 54.840 0.016 0.000 0.747 114 L CB -0.500 41.544 42.059 -0.025 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 A N -1.023 121.784 122.820 -0.021 0.000 1.917 115 A HA -0.270 4.049 4.320 -0.000 0.000 0.219 115 A C 2.271 179.833 177.584 -0.036 0.000 1.182 115 A CA 2.478 54.515 52.037 -0.000 0.000 0.633 115 A CB -1.307 17.655 19.000 -0.064 0.000 0.819 115 A HN 0.526 nan 8.150 nan 0.000 0.448 116 T N -0.141 114.291 114.554 -0.203 0.000 2.778 116 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 116 T C 1.540 176.104 174.700 -0.226 0.000 1.050 116 T CA 1.835 63.671 62.100 -0.440 0.000 1.137 116 T CB -0.268 68.257 68.868 -0.571 0.000 0.860 116 T HN 0.713 nan 8.240 nan 0.000 0.468 117 E N -0.800 119.301 120.200 -0.165 0.000 2.481 117 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 117 E C 0.886 177.149 176.600 -0.560 0.000 1.047 117 E CA 0.441 56.643 56.400 -0.329 0.000 0.867 117 E CB 0.118 29.575 29.700 -0.405 0.000 0.858 117 E HN 0.533 nan 8.360 nan 0.000 0.513 118 F N -0.376 119.529 119.950 -0.075 0.000 2.740 118 F HA 0.103 4.630 4.527 -0.000 0.000 0.304 118 F C 1.331 177.106 175.800 -0.041 0.000 1.098 118 F CA -0.407 57.561 58.000 -0.054 0.000 1.258 118 F CB 0.420 39.383 39.000 -0.061 0.000 1.061 118 F HN -0.162 nan 8.300 nan 0.000 0.598 119 S N -0.119 115.636 115.700 0.092 0.000 2.634 119 S HA 0.643 5.113 4.470 -0.000 0.000 0.261 119 S C 0.345 174.976 174.600 0.050 0.000 1.271 119 S CA 0.064 58.303 58.200 0.066 0.000 0.985 119 S CB 1.174 64.410 63.200 0.061 0.000 0.968 119 S HN 0.224 nan 8.310 nan 0.000 0.568 120 G N -0.130 108.701 108.800 0.052 0.000 2.975 120 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 120 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 120 G C -0.149 174.768 174.900 0.028 0.000 1.587 120 G CA -0.682 44.439 45.100 0.035 0.000 1.052 120 G HN 0.886 nan 8.290 nan 0.000 0.545 121 N N -0.924 117.793 118.700 0.029 0.000 2.980 121 N HA -0.197 4.543 4.740 -0.000 0.000 0.213 121 N C 0.183 175.673 175.510 -0.034 0.000 0.892 121 N CA 0.650 53.686 53.050 -0.024 0.000 1.025 121 N CB -0.618 37.857 38.487 -0.021 0.000 1.030 121 N HN 0.380 nan 8.380 nan 0.000 0.585 122 V N 2.903 122.834 119.914 0.029 0.000 2.385 122 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 122 V C -1.966 174.192 176.094 0.106 0.000 1.043 122 V CA -0.969 61.352 62.300 0.034 0.000 0.906 122 V CB 1.055 32.906 31.823 0.046 0.000 0.995 122 V HN -0.046 nan 8.190 nan 0.000 0.467 123 P HA 0.249 nan 4.420 nan 0.000 0.275 123 P C -0.666 176.756 177.300 0.203 0.000 1.227 123 P CA -0.093 63.057 63.100 0.083 0.000 0.781 123 P CB 1.077 32.712 31.700 -0.108 0.000 0.906 124 V N 2.212 122.359 119.914 0.388 0.000 2.495 124 V HA 0.566 4.685 4.120 -0.000 0.000 0.298 124 V C -0.978 175.168 176.094 0.088 0.000 1.031 124 V CA -0.742 61.625 62.300 0.112 0.000 0.871 124 V CB 1.175 32.981 31.823 -0.029 0.000 0.988 124 V HN 0.262 nan 8.190 nan 0.000 0.432 125 L N 4.366 125.595 121.223 0.010 0.000 2.296 125 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 125 L C 0.009 176.857 176.870 -0.037 0.000 1.023 125 L CA -0.558 54.297 54.840 0.024 0.000 0.812 125 L CB 1.647 43.729 42.059 0.037 0.000 1.223 125 L HN 0.785 nan 8.230 nan 0.000 0.421 126 N N 2.270 120.992 118.700 0.036 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.250 126 N C 0.596 176.161 175.510 0.091 0.000 1.127 126 N CA 0.183 53.247 53.050 0.023 0.000 0.945 126 N CB 1.476 39.996 38.487 0.055 0.000 1.196 126 N HN 0.747 nan 8.380 nan 0.000 0.499 127 A N 3.200 125.981 122.820 -0.064 0.000 1.837 127 A HA 0.225 4.544 4.320 -0.000 0.000 0.216 127 A C 0.958 178.562 177.584 0.033 0.000 1.210 127 A CA 1.518 53.594 52.037 0.065 0.000 0.632 127 A CB -0.934 17.920 19.000 -0.244 0.000 0.843 127 A HN 0.703 nan 8.150 nan 0.000 0.448 128 G N -0.390 108.336 108.800 -0.125 0.000 2.716 128 G HA2 0.471 4.431 3.960 -0.000 0.000 0.299 128 G HA3 0.471 4.431 3.960 -0.000 0.000 0.299 128 G C -2.166 172.700 174.900 -0.058 0.000 1.450 128 G CA -0.176 44.848 45.100 -0.125 0.000 0.968 128 G HN 0.309 nan 8.290 nan 0.000 0.566 129 D N 1.037 121.431 120.400 -0.010 0.000 2.255 129 D HA 0.497 5.136 4.640 -0.000 0.000 0.249 129 D C 1.129 177.442 176.300 0.023 0.000 1.078 129 D CA -0.171 53.838 54.000 0.014 0.000 0.896 129 D CB 1.349 42.145 40.800 -0.007 0.000 1.194 129 D HN 0.598 nan 8.370 nan 0.000 0.429 130 G N 0.120 108.946 108.800 0.042 0.000 2.464 130 G HA2 0.179 4.139 3.960 -0.000 0.000 0.231 130 G HA3 0.179 4.139 3.960 -0.000 0.000 0.231 130 G C 0.685 175.606 174.900 0.034 0.000 1.267 130 G CA 0.265 45.385 45.100 0.034 0.000 0.863 130 G HN 0.793 nan 8.290 nan 0.000 0.559 131 S N -0.758 114.965 115.700 0.040 0.000 3.473 131 S HA -0.285 4.185 4.470 -0.000 0.000 0.339 131 S C 0.272 174.904 174.600 0.053 0.000 1.148 131 S CA 1.627 59.856 58.200 0.050 0.000 0.969 131 S CB -1.425 61.804 63.200 0.049 0.000 0.936 131 S HN 1.638 nan 8.310 nan 0.000 0.530 132 N N 0.326 119.059 118.700 0.055 0.000 2.718 132 N HA 0.376 5.116 4.740 -0.000 0.000 0.260 132 N C -1.591 173.965 175.510 0.077 0.000 1.089 132 N CA -0.070 53.016 53.050 0.060 0.000 1.021 132 N CB 0.830 39.337 38.487 0.034 0.000 1.618 132 N HN 0.125 nan 8.380 nan 0.000 0.554 133 Q N 1.627 121.487 119.800 0.101 0.000 2.420 133 Q HA -0.262 4.078 4.340 -0.000 0.000 0.359 133 Q C -1.398 174.716 176.000 0.191 0.000 1.403 133 Q CA 0.863 56.739 55.803 0.122 0.000 0.982 133 Q CB -1.642 27.150 28.738 0.090 0.000 1.137 133 Q HN 0.732 nan 8.270 nan 0.000 0.317 134 H N 2.996 122.115 119.070 0.082 0.000 2.638 134 H HA 0.182 4.738 4.556 -0.000 0.000 0.242 134 H C -1.518 173.878 175.328 0.113 0.000 1.610 134 H CA -2.433 53.678 56.048 0.104 0.000 1.275 134 H CB 0.896 30.725 29.762 0.112 0.000 1.583 134 H HN 0.192 nan 8.280 nan 0.000 0.556 135 P HA -0.257 nan 4.420 nan 0.000 0.214 135 P C 1.789 179.113 177.300 0.039 0.000 1.172 135 P CA 2.629 65.798 63.100 0.115 0.000 0.925 135 P CB -0.159 31.633 31.700 0.153 0.000 0.793 136 T N -3.675 110.907 114.554 0.046 0.000 2.977 136 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 136 T C 1.873 176.463 174.700 -0.184 0.000 1.105 136 T CA 1.217 63.285 62.100 -0.054 0.000 1.116 136 T CB -0.559 68.263 68.868 -0.078 0.000 0.878 136 T HN -0.014 nan 8.240 nan 0.000 0.509 137 Q N 1.335 120.900 119.800 -0.391 0.000 2.096 137 Q HA 0.023 4.363 4.340 -0.000 0.000 0.197 137 Q C 2.394 178.340 176.000 -0.091 0.000 0.964 137 Q CA 1.963 57.541 55.803 -0.375 0.000 0.838 137 Q CB -0.868 27.472 28.738 -0.665 0.000 0.906 137 Q HN 0.597 nan 8.270 nan 0.000 0.444 138 T N 0.763 115.288 114.554 -0.048 0.000 2.821 138 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 138 T C 1.726 176.463 174.700 0.062 0.000 1.046 138 T CA 1.059 63.175 62.100 0.027 0.000 1.139 138 T CB -0.209 68.683 68.868 0.040 0.000 0.871 138 T HN 0.186 nan 8.240 nan 0.000 0.454 139 L N 0.965 122.219 121.223 0.051 0.000 2.083 139 L HA -0.088 4.251 4.340 -0.000 0.000 0.209 139 L C 2.403 179.349 176.870 0.126 0.000 1.083 139 L CA 1.020 55.911 54.840 0.084 0.000 0.752 139 L CB -0.674 41.416 42.059 0.051 0.000 0.899 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 L N -3.144 118.133 121.223 0.091 0.000 2.179 140 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 140 L C 1.803 178.813 176.870 0.235 0.000 1.096 140 L CA 1.488 56.425 54.840 0.162 0.000 0.779 140 L CB -0.787 41.318 42.059 0.077 0.000 0.922 140 L HN -0.002 nan 8.230 nan 0.000 0.443 141 D N 0.721 121.233 120.400 0.186 0.000 2.084 141 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 141 D C 2.352 178.759 176.300 0.178 0.000 0.985 141 D CA 1.758 55.888 54.000 0.217 0.000 0.826 141 D CB -0.326 40.599 40.800 0.209 0.000 0.978 141 D HN 0.371 nan 8.370 nan 0.000 0.456 142 L N -0.094 121.212 121.223 0.139 0.000 1.990 142 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 142 L C 2.413 179.356 176.870 0.120 0.000 1.072 142 L CA 1.028 55.921 54.840 0.089 0.000 0.755 142 L CB -0.457 41.657 42.059 0.092 0.000 0.889 142 L HN 0.000 nan 8.230 nan 0.000 0.432 143 F N 0.697 120.681 119.950 0.057 0.000 2.161 143 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 143 F C 2.423 178.280 175.800 0.094 0.000 1.089 143 F CA 2.089 60.131 58.000 0.071 0.000 1.282 143 F CB -0.439 38.619 39.000 0.096 0.000 1.010 143 F HN -0.020 nan 8.300 nan 0.000 0.485 144 T N 1.064 115.699 114.554 0.136 0.000 2.857 144 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 144 T C 2.154 176.864 174.700 0.016 0.000 1.048 144 T CA 1.644 63.808 62.100 0.106 0.000 1.139 144 T CB -0.314 68.721 68.868 0.279 0.000 0.874 144 T HN 0.271 nan 8.240 nan 0.000 0.455 145 I N 1.071 121.650 120.570 0.015 0.000 2.202 145 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 145 I C 2.871 178.918 176.117 -0.118 0.000 1.091 145 I CA 1.231 62.510 61.300 -0.035 0.000 1.368 145 I CB -0.452 37.538 38.000 -0.017 0.000 1.058 145 I HN 0.281 nan 8.210 nan 0.000 0.410 146 Q N 1.297 121.007 119.800 -0.150 0.000 2.061 146 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 146 Q C 2.146 178.017 176.000 -0.216 0.000 0.984 146 Q CA 1.893 57.587 55.803 -0.181 0.000 0.846 146 Q CB -0.080 28.560 28.738 -0.163 0.000 0.902 146 Q HN 0.475 nan 8.270 nan 0.000 0.421 147 E N -0.689 119.319 120.200 -0.321 0.000 2.051 147 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 147 E C 2.006 178.489 176.600 -0.195 0.000 0.991 147 E CA 1.833 58.053 56.400 -0.300 0.000 0.799 147 E CB 0.043 29.492 29.700 -0.419 0.000 0.748 147 E HN 0.641 nan 8.360 nan 0.000 0.449 148 T N -1.574 112.859 114.554 -0.201 0.000 2.942 148 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 148 T C 1.661 176.228 174.700 -0.221 0.000 1.062 148 T CA 0.504 62.437 62.100 -0.278 0.000 1.139 148 T CB 0.147 68.739 68.868 -0.460 0.000 0.883 148 T HN -0.030 nan 8.240 nan 0.000 0.468 149 Q N 0.531 120.229 119.800 -0.170 0.000 2.384 149 Q HA 0.326 4.666 4.340 -0.000 0.000 0.207 149 Q C 1.955 177.888 176.000 -0.111 0.000 0.904 149 Q CA 0.791 56.516 55.803 -0.131 0.000 0.933 149 Q CB 0.151 28.823 28.738 -0.109 0.000 1.077 149 Q HN 0.764 nan 8.270 nan 0.000 0.522 150 G N 2.228 110.956 108.800 -0.120 0.000 2.184 150 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 150 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 150 G C 0.265 175.117 174.900 -0.081 0.000 0.975 150 G CA 0.771 45.814 45.100 -0.095 0.000 0.642 150 G HN 0.442 nan 8.290 nan 0.000 0.536 151 R N -2.118 118.324 120.500 -0.098 0.000 2.764 151 R HA 0.644 4.984 4.340 -0.000 0.000 0.276 151 R C -0.583 175.622 176.300 -0.158 0.000 1.021 151 R CA -0.838 55.206 56.100 -0.095 0.000 0.870 151 R CB -0.005 30.260 30.300 -0.059 0.000 1.293 151 R HN 0.281 nan 8.270 nan 0.000 0.469 152 L N 0.290 121.382 121.223 -0.219 0.000 3.184 152 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 152 L C -0.592 176.116 176.870 -0.270 0.000 1.218 152 L CA -0.307 54.288 54.840 -0.408 0.000 1.028 152 L CB 0.516 41.984 42.059 -0.985 0.000 1.400 152 L HN 0.656 nan 8.230 nan 0.000 0.591 153 D N -1.707 118.639 120.400 -0.090 0.000 2.419 153 D HA 0.133 4.773 4.640 -0.000 0.000 0.234 153 D C -0.259 176.012 176.300 -0.049 0.000 1.014 153 D CA -0.590 53.410 54.000 -0.000 0.000 0.919 153 D CB 1.265 42.119 40.800 0.089 0.000 1.366 153 D HN -0.138 nan 8.370 nan 0.000 0.490 154 N N 0.036 118.694 118.700 -0.069 0.000 2.688 154 N HA -0.156 4.584 4.740 -0.000 0.000 0.258 154 N C -0.886 174.552 175.510 -0.120 0.000 1.016 154 N CA 0.564 53.552 53.050 -0.103 0.000 0.747 154 N CB -0.845 37.614 38.487 -0.045 0.000 0.895 154 N HN 0.483 nan 8.380 nan 0.000 0.543 155 L N 0.366 121.467 121.223 -0.203 0.000 2.341 155 L HA 0.412 4.751 4.340 -0.000 0.000 0.267 155 L C -0.034 176.652 176.870 -0.306 0.000 1.009 155 L CA -0.826 53.922 54.840 -0.153 0.000 0.819 155 L CB 1.598 43.578 42.059 -0.131 0.000 1.323 155 L HN 0.115 nan 8.230 nan 0.000 0.425 156 H N 0.768 119.794 119.070 -0.073 0.000 2.623 156 H HA 0.428 4.984 4.556 -0.000 0.000 0.299 156 H C -0.815 174.548 175.328 0.058 0.000 1.052 156 H CA -0.342 55.726 56.048 0.033 0.000 1.231 156 H CB 1.200 31.063 29.762 0.168 0.000 1.389 156 H HN 0.100 nan 8.280 nan 0.000 0.469 157 V N 2.560 122.502 119.914 0.046 0.000 2.398 157 V HA 0.662 4.782 4.120 -0.000 0.000 0.286 157 V C 0.202 176.513 176.094 0.361 0.000 1.026 157 V CA -0.813 61.577 62.300 0.151 0.000 0.868 157 V CB 1.340 33.210 31.823 0.078 0.000 0.982 157 V HN 0.880 nan 8.190 nan 0.000 0.443 158 A N 6.833 129.857 122.820 0.340 0.000 2.318 158 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 158 A C -0.523 177.279 177.584 0.363 0.000 1.170 158 A CA -0.637 51.616 52.037 0.361 0.000 0.810 158 A CB 1.048 20.170 19.000 0.204 0.000 1.198 158 A HN 0.817 nan 8.150 nan 0.000 0.484 159 M N 3.124 122.976 119.600 0.420 0.000 2.197 159 M HA 0.484 4.964 4.480 -0.000 0.000 0.301 159 M C -1.180 175.306 176.300 0.309 0.000 0.987 159 M CA -0.623 54.907 55.300 0.384 0.000 0.921 159 M CB 1.866 34.685 32.600 0.366 0.000 1.569 159 M HN 0.319 nan 8.290 nan 0.000 0.431 160 V N 1.806 121.857 119.914 0.229 0.000 2.715 160 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 160 V C 0.539 176.673 176.094 0.068 0.000 1.054 160 V CA 0.149 62.554 62.300 0.175 0.000 0.928 160 V CB 1.526 33.469 31.823 0.200 0.000 1.007 160 V HN 1.150 nan 8.190 nan 0.000 0.437 161 G N 3.504 112.286 108.800 -0.030 0.000 2.460 161 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.207 161 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.207 161 G C -0.620 174.163 174.900 -0.195 0.000 1.170 161 G CA 0.075 45.088 45.100 -0.145 0.000 1.151 161 G HN 0.836 nan 8.290 nan 0.000 0.575 162 D N 1.771 122.100 120.400 -0.118 0.000 2.483 162 D HA 0.484 5.123 4.640 -0.000 0.000 0.220 162 D C 1.736 177.995 176.300 -0.069 0.000 1.173 162 D CA -0.222 53.728 54.000 -0.082 0.000 0.964 162 D CB -0.277 40.523 40.800 -0.000 0.000 1.046 162 D HN 0.422 nan 8.370 nan 0.000 0.517 163 L N 2.496 123.657 121.223 -0.104 0.000 2.558 163 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 163 L C 2.225 179.059 176.870 -0.060 0.000 1.128 163 L CA 0.155 54.934 54.840 -0.101 0.000 0.868 163 L CB -0.045 41.914 42.059 -0.168 0.000 1.006 163 L HN 0.287 nan 8.230 nan 0.000 0.454 164 K N 0.364 120.672 120.400 -0.154 0.000 2.067 164 K HA -0.093 4.226 4.320 -0.000 0.000 0.203 164 K C 1.238 177.610 176.600 -0.380 0.000 1.048 164 K CA 1.224 57.329 56.287 -0.304 0.000 0.954 164 K CB 0.122 32.280 32.500 -0.570 0.000 0.737 164 K HN 0.165 nan 8.250 nan 0.000 0.444 165 Y N -0.192 120.098 120.300 -0.017 0.000 2.507 165 Y HA 0.304 4.854 4.550 -0.000 0.000 0.254 165 Y C 0.658 176.460 175.900 -0.163 0.000 1.171 165 Y CA -0.372 57.695 58.100 -0.056 0.000 1.238 165 Y CB 0.891 39.336 38.460 -0.025 0.000 1.148 165 Y HN 0.004 nan 8.280 nan 0.000 0.525 166 G N 0.814 109.503 108.800 -0.185 0.000 2.530 166 G HA2 0.152 4.111 3.960 -0.000 0.000 0.313 166 G HA3 0.152 4.111 3.960 -0.000 0.000 0.313 166 G C 0.831 175.424 174.900 -0.512 0.000 0.971 166 G CA -0.388 44.580 45.100 -0.220 0.000 1.237 166 G HN 0.066 nan 8.290 nan 0.000 0.446 167 R N 1.411 121.726 120.500 -0.307 0.000 2.090 167 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 167 R C 2.784 179.029 176.300 -0.091 0.000 1.110 167 R CA 1.573 57.519 56.100 -0.256 0.000 0.973 167 R CB -0.991 29.283 30.300 -0.043 0.000 0.869 167 R HN 0.673 nan 8.270 nan 0.000 0.440 168 T N -0.506 114.047 114.554 -0.001 0.000 2.803 168 T HA -0.121 4.228 4.350 -0.000 0.000 0.269 168 T C 2.016 176.693 174.700 -0.039 0.000 1.052 168 T CA 1.649 63.784 62.100 0.059 0.000 1.136 168 T CB -0.687 68.293 68.868 0.187 0.000 0.864 168 T HN 0.146 nan 8.240 nan 0.000 0.467 169 V N -0.975 118.891 119.914 -0.079 0.000 2.649 169 V HA 0.021 4.141 4.120 -0.000 0.000 0.248 169 V C 2.376 178.428 176.094 -0.070 0.000 1.054 169 V CA 1.133 63.343 62.300 -0.149 0.000 1.073 169 V CB -1.338 30.438 31.823 -0.079 0.000 0.699 169 V HN 0.571 nan 8.190 nan 0.000 0.463 170 H N 0.561 119.548 119.070 -0.138 0.000 2.326 170 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 170 H C 2.736 177.992 175.328 -0.119 0.000 1.081 170 H CA 1.434 57.385 56.048 -0.161 0.000 1.334 170 H CB 0.062 29.788 29.762 -0.060 0.000 1.385 170 H HN 0.501 nan 8.280 nan 0.000 0.504 171 S N 0.642 116.387 115.700 0.075 0.000 2.356 171 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 171 S C 2.107 176.709 174.600 0.003 0.000 1.032 171 S CA 0.996 59.223 58.200 0.046 0.000 1.005 171 S CB -0.272 62.963 63.200 0.059 0.000 0.867 171 S HN 0.241 nan 8.310 nan 0.000 0.449 172 L N 1.383 122.574 121.223 -0.054 0.000 2.141 172 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 172 L C 2.300 179.141 176.870 -0.048 0.000 1.094 172 L CA 2.081 56.875 54.840 -0.077 0.000 0.763 172 L CB -1.257 40.657 42.059 -0.242 0.000 0.908 172 L HN 0.259 nan 8.230 nan 0.000 0.437 173 T N -0.667 113.813 114.554 -0.122 0.000 2.737 173 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 173 T C 1.799 176.408 174.700 -0.151 0.000 1.038 173 T CA 1.707 63.666 62.100 -0.235 0.000 1.144 173 T CB -0.167 68.459 68.868 -0.403 0.000 0.866 173 T HN 0.476 nan 8.240 nan 0.000 0.434 174 Q N 0.568 120.305 119.800 -0.105 0.000 2.124 174 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 174 Q C 2.696 178.726 176.000 0.049 0.000 0.977 174 Q CA 1.370 57.147 55.803 -0.044 0.000 0.850 174 Q CB -0.291 28.431 28.738 -0.026 0.000 0.901 174 Q HN 0.549 nan 8.270 nan 0.000 0.429 175 A N 0.986 123.858 122.820 0.087 0.000 1.872 175 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 175 A C 2.041 179.816 177.584 0.319 0.000 1.187 175 A CA 0.886 53.029 52.037 0.177 0.000 0.614 175 A CB -0.600 18.496 19.000 0.161 0.000 0.826 175 A HN 0.272 nan 8.150 nan 0.000 0.442 176 L N -0.584 120.808 121.223 0.283 0.000 2.362 176 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 176 L C 2.623 179.769 176.870 0.459 0.000 1.134 176 L CA 0.664 55.734 54.840 0.384 0.000 0.807 176 L CB -0.305 41.985 42.059 0.386 0.000 0.927 176 L HN 0.432 nan 8.230 nan 0.000 0.447 177 A N -0.431 122.577 122.820 0.313 0.000 2.235 177 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 177 A C 1.823 179.495 177.584 0.147 0.000 1.172 177 A CA 0.595 52.769 52.037 0.228 0.000 0.786 177 A CB -0.233 18.823 19.000 0.094 0.000 0.804 177 A HN 0.319 nan 8.150 nan 0.000 0.479 178 K N -1.068 119.420 120.400 0.148 0.000 2.372 178 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 178 K C -1.023 175.356 176.600 -0.367 0.000 1.022 178 K CA -0.027 56.195 56.287 -0.109 0.000 1.125 178 K CB 0.264 32.657 32.500 -0.178 0.000 0.855 178 K HN 0.455 nan 8.250 nan 0.000 0.524 179 F N 0.674 120.655 119.950 0.051 0.000 2.579 179 F HA 0.275 4.801 4.527 -0.000 0.000 0.324 179 F C 0.357 176.171 175.800 0.023 0.000 1.058 179 F CA -1.294 56.725 58.000 0.032 0.000 0.944 179 F CB 1.264 40.281 39.000 0.029 0.000 1.245 179 F HN -0.150 nan 8.300 nan 0.000 0.477 180 D N 0.180 120.683 120.400 0.172 0.000 2.294 180 D HA 0.339 4.979 4.640 -0.000 0.000 0.250 180 D C 0.869 177.195 176.300 0.042 0.000 1.058 180 D CA 0.357 54.407 54.000 0.083 0.000 0.950 180 D CB 1.448 42.277 40.800 0.048 0.000 1.158 180 D HN 0.843 nan 8.370 nan 0.000 0.453 181 G N 1.263 110.065 108.800 0.003 0.000 2.258 181 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.274 181 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.274 181 G C 0.179 174.990 174.900 -0.149 0.000 1.021 181 G CA -0.038 45.028 45.100 -0.056 0.000 0.798 181 G HN 0.450 nan 8.290 nan 0.000 0.507 182 N N -0.054 118.543 118.700 -0.171 0.000 2.530 182 N HA 0.466 5.206 4.740 -0.000 0.000 0.277 182 N C 0.177 175.350 175.510 -0.562 0.000 1.168 182 N CA -0.242 52.565 53.050 -0.405 0.000 0.979 182 N CB 0.860 39.064 38.487 -0.472 0.000 1.141 182 N HN 0.156 nan 8.380 nan 0.000 0.459 183 R N 1.974 122.020 120.500 -0.756 0.000 2.393 183 R HA 0.380 4.720 4.340 -0.000 0.000 0.315 183 R C -1.266 174.531 176.300 -0.839 0.000 0.952 183 R CA -0.509 55.170 56.100 -0.701 0.000 0.842 183 R CB 0.133 29.999 30.300 -0.723 0.000 1.163 183 R HN 0.396 nan 8.270 nan 0.000 0.450 184 F N 3.872 123.540 119.950 -0.470 0.000 2.443 184 F HA 0.413 4.940 4.527 -0.000 0.000 0.335 184 F C -0.312 174.987 175.800 -0.835 0.000 1.104 184 F CA -0.576 57.101 58.000 -0.538 0.000 1.013 184 F CB 1.262 39.947 39.000 -0.525 0.000 1.136 184 F HN 0.333 nan 8.300 nan 0.000 0.470 185 Y N 3.058 123.300 120.300 -0.096 0.000 2.338 185 Y HA 0.471 5.020 4.550 -0.000 0.000 0.328 185 Y C -1.046 174.933 175.900 0.131 0.000 0.965 185 Y CA -1.093 57.021 58.100 0.024 0.000 1.208 185 Y CB 0.747 39.246 38.460 0.066 0.000 1.132 185 Y HN 0.299 nan 8.280 nan 0.000 0.469 186 F N 4.492 124.709 119.950 0.445 0.000 2.361 186 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 186 F C -0.464 175.508 175.800 0.287 0.000 1.120 186 F CA -1.730 56.438 58.000 0.280 0.000 1.102 186 F CB 0.501 39.590 39.000 0.149 0.000 1.183 186 F HN 0.239 nan 8.300 nan 0.000 0.476 187 I N 3.561 124.398 120.570 0.445 0.000 2.354 187 I HA 0.731 4.900 4.170 -0.000 0.000 0.286 187 I C -0.141 176.126 176.117 0.249 0.000 1.007 187 I CA -0.210 61.323 61.300 0.388 0.000 1.167 187 I CB 1.131 39.366 38.000 0.391 0.000 1.320 187 I HN 0.679 nan 8.210 nan 0.000 0.458 188 A N 7.292 130.203 122.820 0.152 0.000 2.583 188 A HA 0.792 5.112 4.320 -0.000 0.000 0.292 188 A C -3.004 174.434 177.584 -0.244 0.000 1.045 188 A CA -1.088 50.783 52.037 -0.278 0.000 0.672 188 A CB 1.228 20.116 19.000 -0.186 0.000 1.283 188 A HN 0.368 nan 8.150 nan 0.000 0.419 189 P HA 0.169 nan 4.420 nan 0.000 0.271 189 P C -0.154 177.105 177.300 -0.068 0.000 1.218 189 P CA 0.078 63.091 63.100 -0.145 0.000 0.780 189 P CB 0.672 32.255 31.700 -0.195 0.000 0.901 190 D N 2.677 123.085 120.400 0.014 0.000 2.170 190 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 190 D C 1.754 178.044 176.300 -0.016 0.000 1.004 190 D CA 2.024 56.030 54.000 0.010 0.000 0.860 190 D CB -0.443 40.377 40.800 0.034 0.000 0.931 190 D HN 0.494 nan 8.370 nan 0.000 0.448 191 A N 0.187 123.000 122.820 -0.012 0.000 2.178 191 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 191 A C 1.822 179.389 177.584 -0.027 0.000 1.157 191 A CA 0.727 52.762 52.037 -0.004 0.000 0.689 191 A CB -0.223 18.789 19.000 0.019 0.000 0.787 191 A HN 0.253 nan 8.150 nan 0.000 0.465 192 L N -0.941 120.236 121.223 -0.077 0.000 3.347 192 L HA 0.372 4.712 4.340 -0.000 0.000 0.306 192 L C 0.660 177.437 176.870 -0.154 0.000 1.301 192 L CA -0.469 54.300 54.840 -0.119 0.000 0.985 192 L CB 0.263 42.262 42.059 -0.101 0.000 1.400 192 L HN 0.261 nan 8.230 nan 0.000 0.601 193 A N 0.502 123.243 122.820 -0.131 0.000 2.386 193 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 193 A C 0.219 177.679 177.584 -0.205 0.000 1.089 193 A CA -0.273 51.685 52.037 -0.132 0.000 0.790 193 A CB 0.243 19.196 19.000 -0.080 0.000 1.042 193 A HN 0.316 nan 8.150 nan 0.000 0.497 194 M N 1.387 120.814 119.600 -0.287 0.000 2.252 194 M HA 0.250 4.730 4.480 -0.000 0.000 0.348 194 M C -2.217 173.839 176.300 -0.406 0.000 1.334 194 M CA -1.457 53.564 55.300 -0.464 0.000 1.071 194 M CB -0.238 31.843 32.600 -0.865 0.000 1.763 194 M HN 0.308 nan 8.290 nan 0.000 0.452 195 P HA 0.006 nan 4.420 nan 0.000 0.266 195 P C -0.302 176.804 177.300 -0.323 0.000 1.195 195 P CA -0.003 62.927 63.100 -0.282 0.000 0.768 195 P CB 0.533 32.125 31.700 -0.179 0.000 0.838 196 Q N 3.302 123.003 119.800 -0.165 0.000 2.234 196 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 196 Q C 1.594 177.506 176.000 -0.146 0.000 0.980 196 Q CA 1.884 57.598 55.803 -0.149 0.000 0.869 196 Q CB -0.998 27.707 28.738 -0.055 0.000 0.912 196 Q HN 0.646 nan 8.270 nan 0.000 0.436 197 Y N -2.009 118.162 120.300 -0.214 0.000 2.421 197 Y HA -0.000 4.550 4.550 -0.000 0.000 0.292 197 Y C 1.475 177.233 175.900 -0.237 0.000 1.136 197 Y CA 0.552 58.538 58.100 -0.190 0.000 1.255 197 Y CB -0.282 38.077 38.460 -0.169 0.000 0.991 197 Y HN 0.065 nan 8.280 nan 0.000 0.552 198 I N 0.777 120.707 120.570 -1.067 0.000 2.333 198 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 198 I C 2.341 178.076 176.117 -0.636 0.000 1.106 198 I CA 1.045 61.755 61.300 -0.983 0.000 1.411 198 I CB -0.897 36.467 38.000 -1.061 0.000 1.082 198 I HN 0.380 nan 8.210 nan 0.000 0.420 199 L N 0.207 121.055 121.223 -0.624 0.000 2.083 199 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 199 L C 2.199 178.917 176.870 -0.254 0.000 1.083 199 L CA 1.175 55.634 54.840 -0.636 0.000 0.752 199 L CB -0.742 40.890 42.059 -0.713 0.000 0.899 199 L HN 0.206 nan 8.230 nan 0.000 0.433 200 D N -0.031 120.266 120.400 -0.172 0.000 2.123 200 D HA -0.235 4.404 4.640 -0.000 0.000 0.196 200 D C 2.164 178.435 176.300 -0.049 0.000 0.992 200 D CA 1.269 55.239 54.000 -0.049 0.000 0.833 200 D CB -0.147 40.638 40.800 -0.026 0.000 0.954 200 D HN 0.237 nan 8.370 nan 0.000 0.455 201 M N 0.466 119.994 119.600 -0.120 0.000 2.117 201 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 201 M C 2.061 178.326 176.300 -0.058 0.000 1.065 201 M CA 1.190 56.435 55.300 -0.093 0.000 1.114 201 M CB -0.321 32.187 32.600 -0.154 0.000 1.361 201 M HN 0.002 nan 8.290 nan 0.000 0.408 202 L N 0.047 121.213 121.223 -0.095 0.000 2.131 202 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 202 L C 2.114 179.068 176.870 0.141 0.000 1.092 202 L CA 1.084 55.933 54.840 0.016 0.000 0.759 202 L CB -0.902 41.131 42.059 -0.043 0.000 0.903 202 L HN 0.298 nan 8.230 nan 0.000 0.435 203 D N 0.193 120.687 120.400 0.157 0.000 2.097 203 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 203 D C 1.994 178.349 176.300 0.093 0.000 0.984 203 D CA 1.145 55.251 54.000 0.176 0.000 0.826 203 D CB -0.140 40.768 40.800 0.179 0.000 0.973 203 D HN 0.416 nan 8.370 nan 0.000 0.460 204 E N 0.762 120.997 120.200 0.058 0.000 2.147 204 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 204 E C 1.461 178.084 176.600 0.038 0.000 1.005 204 E CA 0.993 57.415 56.400 0.038 0.000 0.810 204 E CB -0.083 29.630 29.700 0.021 0.000 0.736 204 E HN 0.270 nan 8.360 nan 0.000 0.460 205 K N -0.531 119.898 120.400 0.047 0.000 2.387 205 K HA 0.122 4.441 4.320 -0.000 0.000 0.198 205 K C 0.761 177.396 176.600 0.058 0.000 1.022 205 K CA 0.369 56.685 56.287 0.047 0.000 1.128 205 K CB 0.849 33.380 32.500 0.051 0.000 0.853 205 K HN 0.203 nan 8.250 nan 0.000 0.523 206 G N 2.294 111.134 108.800 0.067 0.000 2.225 206 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.267 206 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.267 206 G C 0.064 175.010 174.900 0.076 0.000 1.024 206 G CA 0.023 45.159 45.100 0.061 0.000 0.784 206 G HN 0.304 nan 8.290 nan 0.000 0.507 207 I N 0.983 121.633 120.570 0.133 0.000 2.416 207 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 207 I C 1.131 177.375 176.117 0.212 0.000 1.051 207 I CA -0.282 61.120 61.300 0.171 0.000 1.375 207 I CB 1.327 39.479 38.000 0.253 0.000 1.407 207 I HN 0.295 nan 8.210 nan 0.000 0.516 208 A N 9.094 131.964 122.820 0.083 0.000 2.454 208 A HA 0.383 4.703 4.320 -0.000 0.000 0.260 208 A C -0.579 177.039 177.584 0.057 0.000 1.106 208 A CA -0.153 51.872 52.037 -0.020 0.000 0.780 208 A CB 0.146 19.076 19.000 -0.116 0.000 1.044 208 A HN 0.865 nan 8.150 nan 0.000 0.498 209 W N 1.125 122.341 121.300 -0.139 0.000 3.213 209 W HA 0.655 5.315 4.660 -0.000 0.000 0.318 209 W C -0.974 175.423 176.519 -0.204 0.000 1.248 209 W CA -0.311 56.881 57.345 -0.256 0.000 1.187 209 W CB 0.835 30.168 29.460 -0.212 0.000 1.403 209 W HN 1.165 nan 8.180 nan 0.000 0.556 210 S N 1.456 117.165 115.700 0.015 0.000 2.570 210 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 210 S C -1.288 173.383 174.600 0.119 0.000 1.149 210 S CA -1.033 57.140 58.200 -0.044 0.000 0.837 210 S CB 2.059 65.203 63.200 -0.093 0.000 1.124 210 S HN 0.545 nan 8.310 nan 0.000 0.465 211 L N 2.597 123.816 121.223 -0.007 0.000 2.325 211 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 211 L C -0.166 176.489 176.870 -0.357 0.000 1.054 211 L CA -0.649 54.229 54.840 0.062 0.000 0.804 211 L CB 0.812 42.978 42.059 0.177 0.000 1.200 211 L HN 0.701 nan 8.230 nan 0.000 0.436 212 H N 0.711 119.925 119.070 0.240 0.000 2.930 212 H HA 0.207 4.762 4.556 -0.000 0.000 0.371 212 H C -0.062 175.387 175.328 0.202 0.000 1.169 212 H CA -0.608 55.554 56.048 0.190 0.000 1.157 212 H CB 2.293 32.163 29.762 0.180 0.000 1.789 212 H HN 0.532 nan 8.280 nan 0.000 0.547 213 S N 1.182 117.034 115.700 0.254 0.000 2.414 213 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 213 S C 0.849 175.535 174.600 0.144 0.000 1.022 213 S CA 0.851 59.176 58.200 0.210 0.000 0.958 213 S CB 0.195 63.465 63.200 0.118 0.000 0.797 213 S HN 0.709 nan 8.310 nan 0.000 0.493 214 S N -0.654 115.111 115.700 0.108 0.000 2.618 214 S HA 0.563 5.032 4.470 -0.000 0.000 0.277 214 S C 0.390 175.016 174.600 0.043 0.000 1.138 214 S CA -0.779 57.422 58.200 0.001 0.000 0.844 214 S CB 0.760 63.904 63.200 -0.093 0.000 1.127 214 S HN -0.048 nan 8.310 nan 0.000 0.474 215 I N 1.941 122.521 120.570 0.017 0.000 2.361 215 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 215 I C 2.666 178.744 176.117 -0.066 0.000 1.133 215 I CA 1.750 63.046 61.300 -0.006 0.000 1.413 215 I CB -0.894 37.109 38.000 0.005 0.000 1.073 215 I HN 0.954 nan 8.210 nan 0.000 0.424 216 E N 1.343 121.514 120.200 -0.049 0.000 2.097 216 E HA -0.311 4.038 4.350 -0.000 0.000 0.196 216 E C 1.723 178.274 176.600 -0.082 0.000 1.000 216 E CA 1.767 58.137 56.400 -0.050 0.000 0.804 216 E CB -0.708 28.982 29.700 -0.016 0.000 0.740 216 E HN 0.615 nan 8.360 nan 0.000 0.454 217 E N 0.801 120.954 120.200 -0.078 0.000 2.085 217 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 217 E C 2.491 178.949 176.600 -0.237 0.000 0.994 217 E CA 2.020 58.357 56.400 -0.105 0.000 0.801 217 E CB -0.154 29.526 29.700 -0.033 0.000 0.743 217 E HN 0.472 nan 8.360 nan 0.000 0.453 218 V N -1.850 117.851 119.914 -0.354 0.000 2.795 218 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 218 V C 2.215 178.060 176.094 -0.414 0.000 1.069 218 V CA 0.796 62.774 62.300 -0.537 0.000 1.089 218 V CB -0.241 31.073 31.823 -0.848 0.000 0.756 218 V HN 0.085 nan 8.190 nan 0.000 0.471 219 M N 2.891 122.313 119.600 -0.296 0.000 2.371 219 M HA -0.379 4.101 4.480 -0.000 0.000 0.249 219 M C 2.001 178.138 176.300 -0.273 0.000 1.021 219 M CA 2.947 58.093 55.300 -0.257 0.000 1.033 219 M CB -1.267 31.197 32.600 -0.227 0.000 1.370 219 M HN 0.549 nan 8.290 nan 0.000 0.417 220 A N -0.796 121.866 122.820 -0.263 0.000 2.131 220 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 220 A C 1.677 179.116 177.584 -0.241 0.000 1.158 220 A CA 1.867 53.763 52.037 -0.234 0.000 0.665 220 A CB -0.935 17.951 19.000 -0.191 0.000 0.795 220 A HN 0.823 nan 8.150 nan 0.000 0.460 221 E N -0.536 119.482 120.200 -0.303 0.000 2.660 221 E HA 0.273 4.622 4.350 -0.000 0.000 0.216 221 E C -0.122 176.279 176.600 -0.331 0.000 0.986 221 E CA -0.123 56.069 56.400 -0.345 0.000 1.037 221 E CB -0.288 29.187 29.700 -0.376 0.000 1.041 221 E HN 0.255 nan 8.360 nan 0.000 0.480 222 V N 0.963 120.722 119.914 -0.260 0.000 2.481 222 V HA 0.167 4.286 4.120 -0.000 0.000 0.286 222 V C 0.158 176.215 176.094 -0.061 0.000 1.042 222 V CA -0.194 62.031 62.300 -0.124 0.000 0.928 222 V CB 1.603 33.335 31.823 -0.153 0.000 0.986 222 V HN 0.060 nan 8.190 nan 0.000 0.462 223 D N 5.027 125.440 120.400 0.021 0.000 2.338 223 D HA 0.218 4.857 4.640 -0.000 0.000 0.208 223 D C 0.116 176.420 176.300 0.006 0.000 0.997 223 D CA 0.821 54.821 54.000 0.001 0.000 0.880 223 D CB 0.772 41.585 40.800 0.022 0.000 0.980 223 D HN 0.364 nan 8.370 nan 0.000 0.509 224 I N 1.678 122.278 120.570 0.050 0.000 2.499 224 I HA 0.201 4.370 4.170 -0.000 0.000 0.288 224 I C -0.848 175.348 176.117 0.131 0.000 1.048 224 I CA -0.807 60.545 61.300 0.088 0.000 1.062 224 I CB 2.437 40.504 38.000 0.111 0.000 1.238 224 I HN -0.183 nan 8.210 nan 0.000 0.426 225 L N 8.353 129.656 121.223 0.133 0.000 2.335 225 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 225 L C -1.158 175.829 176.870 0.195 0.000 1.037 225 L CA -0.413 54.513 54.840 0.144 0.000 0.895 225 L CB 0.483 42.590 42.059 0.080 0.000 1.266 225 L HN 0.398 nan 8.230 nan 0.000 0.439 226 Y N 5.531 125.903 120.300 0.120 0.000 2.504 226 Y HA 0.426 4.976 4.550 -0.000 0.000 0.351 226 Y C -0.139 175.793 175.900 0.052 0.000 0.988 226 Y CA -0.453 57.708 58.100 0.103 0.000 1.239 226 Y CB 0.507 39.037 38.460 0.117 0.000 1.128 226 Y HN 0.429 nan 8.280 nan 0.000 0.525 227 M N 5.075 124.530 119.600 -0.243 0.000 2.144 227 M HA 0.183 4.663 4.480 -0.000 0.000 0.356 227 M C 0.242 176.171 176.300 -0.618 0.000 1.217 227 M CA 0.060 55.205 55.300 -0.259 0.000 1.087 227 M CB 1.049 33.570 32.600 -0.130 0.000 1.609 227 M HN 0.571 nan 8.290 nan 0.000 0.467 228 T N 1.958 116.306 114.554 -0.343 0.000 2.912 228 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 228 T C -0.282 174.234 174.700 -0.306 0.000 0.989 228 T CA -0.575 61.337 62.100 -0.313 0.000 0.995 228 T CB 1.149 69.984 68.868 -0.055 0.000 1.077 228 T HN 0.612 nan 8.240 nan 0.000 0.531 229 R N 1.686 122.105 120.500 -0.135 0.000 2.265 229 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 229 R C -1.580 174.754 176.300 0.056 0.000 1.006 229 R CA -0.366 55.764 56.100 0.051 0.000 0.880 229 R CB 0.306 30.684 30.300 0.130 0.000 1.077 229 R HN 0.332 nan 8.270 nan 0.000 0.454 230 V N 6.114 126.083 119.914 0.091 0.000 2.293 230 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 230 V C -0.231 175.986 176.094 0.205 0.000 1.021 230 V CA -0.793 61.556 62.300 0.082 0.000 0.815 230 V CB 1.065 32.864 31.823 -0.040 0.000 1.025 230 V HN 0.697 nan 8.190 nan 0.000 0.448 231 Q N 3.593 123.485 119.800 0.153 0.000 2.332 231 Q HA 0.123 4.463 4.340 -0.000 0.000 0.263 231 Q C 1.338 177.471 176.000 0.222 0.000 0.979 231 Q CA -0.179 55.715 55.803 0.152 0.000 0.885 231 Q CB 1.414 30.192 28.738 0.066 0.000 1.218 231 Q HN 0.871 nan 8.270 nan 0.000 0.405 232 K N 1.388 121.913 120.400 0.209 0.000 2.209 232 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 232 K C 0.798 177.477 176.600 0.130 0.000 1.048 232 K CA 1.456 57.879 56.287 0.225 0.000 0.940 232 K CB 0.150 32.599 32.500 -0.085 0.000 0.729 232 K HN 0.336 nan 8.250 nan 0.000 0.451 233 E N 0.894 121.127 120.200 0.055 0.000 2.118 233 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 233 E C 1.823 178.414 176.600 -0.014 0.000 0.992 233 E CA 0.908 57.312 56.400 0.007 0.000 0.804 233 E CB 0.014 29.700 29.700 -0.024 0.000 0.741 233 E HN 0.196 nan 8.360 nan 0.000 0.458 234 R N 0.008 120.491 120.500 -0.028 0.000 2.341 234 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 234 R C 0.401 176.710 176.300 0.015 0.000 1.082 234 R CA 0.640 56.691 56.100 -0.082 0.000 1.017 234 R CB -0.541 29.710 30.300 -0.081 0.000 0.860 234 R HN 0.226 nan 8.270 nan 0.000 0.473 235 L N -1.859 119.400 121.223 0.060 0.000 2.357 235 L HA 0.328 4.668 4.340 -0.000 0.000 0.244 235 L C -0.734 176.188 176.870 0.085 0.000 1.115 235 L CA -1.221 53.668 54.840 0.082 0.000 0.919 235 L CB 1.418 43.542 42.059 0.108 0.000 1.532 235 L HN -0.231 nan 8.230 nan 0.000 0.416 236 D N -0.416 120.037 120.400 0.088 0.000 2.210 236 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 236 D C -1.939 174.423 176.300 0.104 0.000 1.062 236 D CA -1.671 52.373 54.000 0.074 0.000 0.891 236 D CB 1.999 42.835 40.800 0.060 0.000 1.186 236 D HN 0.085 nan 8.370 nan 0.000 0.432 237 P HA -0.139 nan 4.420 nan 0.000 0.217 237 P C 0.757 178.112 177.300 0.092 0.000 1.148 237 P CA 1.106 64.239 63.100 0.055 0.000 0.834 237 P CB 0.271 31.976 31.700 0.009 0.000 0.783 238 S N -1.066 114.683 115.700 0.083 0.000 2.406 238 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 238 S C 1.926 176.593 174.600 0.112 0.000 1.030 238 S CA 0.785 59.035 58.200 0.084 0.000 0.958 238 S CB -0.541 62.694 63.200 0.059 0.000 0.811 238 S HN 0.331 nan 8.310 nan 0.000 0.489 239 E N 0.163 120.431 120.200 0.114 0.000 2.072 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 239 E C 1.762 178.451 176.600 0.148 0.000 0.985 239 E CA 0.834 57.300 56.400 0.110 0.000 0.801 239 E CB -0.233 29.520 29.700 0.089 0.000 0.750 239 E HN 0.535 nan 8.360 nan 0.000 0.452 240 Y N 1.259 121.589 120.300 0.050 0.000 2.059 240 Y HA -0.301 4.249 4.550 -0.000 0.000 0.244 240 Y C 2.253 178.197 175.900 0.074 0.000 1.072 240 Y CA 2.124 60.259 58.100 0.058 0.000 1.055 240 Y CB -1.182 37.305 38.460 0.045 0.000 0.971 240 Y HN 0.119 nan 8.280 nan 0.000 0.487 241 A N 0.557 123.760 122.820 0.639 0.000 1.916 241 A HA -0.465 3.855 4.320 -0.000 0.000 0.224 241 A C 2.232 179.948 177.584 0.220 0.000 1.366 241 A CA 2.869 55.145 52.037 0.399 0.000 0.692 241 A CB -1.877 17.246 19.000 0.205 0.000 0.841 241 A HN 0.825 nan 8.150 nan 0.000 0.480 242 N N -0.910 117.887 118.700 0.162 0.000 2.023 242 N HA -0.198 4.542 4.740 -0.000 0.000 0.200 242 N C 1.570 177.146 175.510 0.109 0.000 1.048 242 N CA 2.417 55.534 53.050 0.111 0.000 0.872 242 N CB -0.212 38.333 38.487 0.096 0.000 1.070 242 N HN 0.281 nan 8.380 nan 0.000 0.441 243 V N 1.123 121.107 119.914 0.116 0.000 2.626 243 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 243 V C 2.077 178.315 176.094 0.240 0.000 1.067 243 V CA 1.221 63.623 62.300 0.170 0.000 1.081 243 V CB -0.627 31.281 31.823 0.142 0.000 0.686 243 V HN 0.396 nan 8.190 nan 0.000 0.468 244 K N 1.232 121.700 120.400 0.113 0.000 2.520 244 K HA -0.138 4.181 4.320 -0.000 0.000 0.198 244 K C 0.932 177.619 176.600 0.145 0.000 1.045 244 K CA 0.665 57.017 56.287 0.108 0.000 0.934 244 K CB -0.322 32.262 32.500 0.140 0.000 0.766 244 K HN 0.528 nan 8.250 nan 0.000 0.483 245 A N 1.415 124.278 122.820 0.072 0.000 2.520 245 A HA -0.036 4.284 4.320 -0.000 0.000 0.245 245 A C 0.532 177.944 177.584 -0.286 0.000 1.072 245 A CA 0.338 52.336 52.037 -0.065 0.000 0.761 245 A CB 0.218 19.175 19.000 -0.072 0.000 1.004 245 A HN 0.523 nan 8.150 nan 0.000 0.499 246 Q N 0.779 120.464 119.800 -0.192 0.000 2.357 246 Q HA -0.235 4.105 4.340 -0.000 0.000 0.233 246 Q C -0.415 175.414 176.000 -0.284 0.000 0.868 246 Q CA 2.259 57.919 55.803 -0.239 0.000 1.272 246 Q CB -2.069 26.495 28.738 -0.291 0.000 1.757 246 Q HN 0.749 nan 8.270 nan 0.000 0.567 247 F N -1.205 118.756 119.950 0.018 0.000 2.664 247 F HA 0.308 4.835 4.527 -0.000 0.000 0.303 247 F C 0.757 176.568 175.800 0.018 0.000 1.092 247 F CA 0.208 58.216 58.000 0.013 0.000 1.305 247 F CB 0.560 39.550 39.000 -0.016 0.000 1.054 247 F HN 0.113 nan 8.300 nan 0.000 0.565 248 V N -0.766 119.236 119.914 0.146 0.000 2.667 248 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 248 V C -0.831 175.309 176.094 0.078 0.000 1.048 248 V CA -1.239 61.129 62.300 0.112 0.000 0.928 248 V CB 2.297 34.180 31.823 0.100 0.000 1.004 248 V HN -0.060 nan 8.190 nan 0.000 0.444 249 L N 3.902 125.170 121.223 0.074 0.000 2.317 249 L HA 0.771 5.110 4.340 -0.000 0.000 0.281 249 L C -0.002 176.906 176.870 0.063 0.000 1.024 249 L CA -0.142 54.737 54.840 0.065 0.000 0.810 249 L CB 1.438 43.541 42.059 0.074 0.000 1.240 249 L HN 0.877 nan 8.230 nan 0.000 0.427 250 R N 2.934 123.469 120.500 0.058 0.000 2.854 250 R HA 0.655 4.994 4.340 -0.000 0.000 0.271 250 R C 0.675 177.017 176.300 0.070 0.000 0.994 250 R CA -0.263 55.874 56.100 0.062 0.000 0.945 250 R CB 1.549 31.879 30.300 0.050 0.000 1.194 250 R HN 0.752 nan 8.270 nan 0.000 0.476 251 A N 0.895 123.762 122.820 0.079 0.000 1.978 251 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 251 A C 1.762 179.397 177.584 0.084 0.000 1.170 251 A CA 2.019 54.110 52.037 0.090 0.000 0.636 251 A CB -0.552 18.502 19.000 0.090 0.000 0.810 251 A HN 0.713 nan 8.150 nan 0.000 0.448 252 S N 0.569 116.313 115.700 0.073 0.000 2.368 252 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 252 S C 1.501 176.180 174.600 0.131 0.000 1.044 252 S CA 1.530 59.778 58.200 0.079 0.000 1.062 252 S CB -0.565 62.663 63.200 0.048 0.000 0.931 252 S HN 0.667 nan 8.310 nan 0.000 0.440 253 D N 1.295 121.750 120.400 0.092 0.000 2.315 253 D HA -0.075 4.564 4.640 -0.000 0.000 0.211 253 D C 1.169 177.475 176.300 0.009 0.000 0.977 253 D CA 0.753 54.799 54.000 0.077 0.000 0.894 253 D CB -0.239 40.577 40.800 0.027 0.000 0.910 253 D HN 0.398 nan 8.370 nan 0.000 0.490 254 L N 1.386 122.611 121.223 0.004 0.000 2.629 254 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 254 L C 2.184 178.993 176.870 -0.101 0.000 1.151 254 L CA -0.188 54.584 54.840 -0.114 0.000 0.924 254 L CB -0.461 41.547 42.059 -0.086 0.000 1.137 254 L HN 0.147 nan 8.230 nan 0.000 0.457 255 H N 1.012 120.062 119.070 -0.033 0.000 2.387 255 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 255 H C 0.960 176.271 175.328 -0.027 0.000 1.099 255 H CA 1.654 57.694 56.048 -0.015 0.000 1.315 255 H CB -0.189 29.565 29.762 -0.013 0.000 1.380 255 H HN 0.504 nan 8.280 nan 0.000 0.513 256 N N 1.071 119.330 118.700 -0.734 0.000 2.234 256 N HA 0.233 4.972 4.740 -0.000 0.000 0.227 256 N C 0.156 175.482 175.510 -0.307 0.000 1.151 256 N CA 0.179 52.972 53.050 -0.427 0.000 0.865 256 N CB 0.238 38.443 38.487 -0.471 0.000 1.066 256 N HN 0.399 nan 8.380 nan 0.000 0.515 257 A N 1.242 123.877 122.820 -0.308 0.000 2.386 257 A HA 0.222 4.542 4.320 -0.000 0.000 0.246 257 A C 0.389 177.871 177.584 -0.171 0.000 1.089 257 A CA -0.213 51.647 52.037 -0.295 0.000 0.790 257 A CB 0.466 19.165 19.000 -0.502 0.000 1.042 257 A HN 0.274 nan 8.150 nan 0.000 0.497 258 K N 0.770 121.084 120.400 -0.142 0.000 2.270 258 K HA 0.338 4.658 4.320 -0.000 0.000 0.276 258 K C 1.248 177.861 176.600 0.022 0.000 1.023 258 K CA 0.318 56.563 56.287 -0.070 0.000 0.955 258 K CB 1.036 33.482 32.500 -0.090 0.000 0.975 258 K HN 0.714 nan 8.250 nan 0.000 0.471 259 A N 3.232 126.068 122.820 0.027 0.000 1.997 259 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 259 A C 1.721 179.306 177.584 0.002 0.000 1.172 259 A CA 2.385 54.446 52.037 0.039 0.000 0.645 259 A CB -0.799 18.192 19.000 -0.014 0.000 0.813 259 A HN 0.964 nan 8.150 nan 0.000 0.454 260 N N -1.749 116.934 118.700 -0.029 0.000 2.424 260 N HA 0.053 4.792 4.740 -0.000 0.000 0.178 260 N C 0.899 176.368 175.510 -0.068 0.000 1.060 260 N CA 0.303 53.306 53.050 -0.078 0.000 0.901 260 N CB -0.247 38.187 38.487 -0.087 0.000 0.979 260 N HN 0.363 nan 8.380 nan 0.000 0.451 261 M N 1.552 121.151 119.600 -0.003 0.000 2.255 261 M HA 0.014 4.494 4.480 -0.000 0.000 0.356 261 M C -0.840 175.484 176.300 0.041 0.000 1.338 261 M CA 0.828 56.127 55.300 -0.002 0.000 0.962 261 M CB 0.298 32.864 32.600 -0.057 0.000 1.877 261 M HN 0.112 nan 8.290 nan 0.000 0.463 262 K N 4.294 124.685 120.400 -0.015 0.000 2.316 262 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 262 K C -1.373 175.285 176.600 0.097 0.000 0.934 262 K CA -0.696 55.587 56.287 -0.008 0.000 0.802 262 K CB 2.150 34.547 32.500 -0.173 0.000 1.171 262 K HN 0.551 nan 8.250 nan 0.000 0.426 263 V N 4.610 124.628 119.914 0.173 0.000 2.394 263 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 263 V C 0.150 176.415 176.094 0.286 0.000 1.031 263 V CA -0.698 61.732 62.300 0.218 0.000 0.881 263 V CB 0.958 32.946 31.823 0.276 0.000 0.982 263 V HN 0.487 nan 8.190 nan 0.000 0.451 264 L N 4.347 125.695 121.223 0.209 0.000 2.301 264 L HA 0.764 5.104 4.340 -0.000 0.000 0.264 264 L C -0.718 176.111 176.870 -0.068 0.000 1.016 264 L CA -0.832 54.099 54.840 0.151 0.000 0.821 264 L CB 2.168 44.316 42.059 0.150 0.000 1.346 264 L HN 0.612 nan 8.230 nan 0.000 0.429 265 H N 0.655 119.587 119.070 -0.230 0.000 3.155 265 H HA 0.276 4.832 4.556 -0.000 0.000 0.328 265 H C -2.889 172.308 175.328 -0.218 0.000 1.059 265 H CA -1.488 54.345 56.048 -0.358 0.000 1.378 265 H CB 2.782 32.345 29.762 -0.332 0.000 1.998 265 H HN 0.195 nan 8.280 nan 0.000 0.480 266 P HA -0.048 nan 4.420 nan 0.000 0.264 266 P C 1.154 178.624 177.300 0.283 0.000 1.193 266 P CA -0.342 62.865 63.100 0.178 0.000 0.763 266 P CB 0.729 32.526 31.700 0.161 0.000 0.810 267 L N 4.702 126.011 121.223 0.144 0.000 2.450 267 L HA -0.050 4.290 4.340 -0.000 0.000 0.225 267 L C -1.310 175.531 176.870 -0.048 0.000 1.145 267 L CA 1.240 56.100 54.840 0.032 0.000 0.801 267 L CB -1.942 40.163 42.059 0.078 0.000 0.924 267 L HN 0.407 nan 8.230 nan 0.000 0.447 268 P HA 0.087 nan 4.420 nan 0.000 0.273 268 P C -0.436 176.789 177.300 -0.125 0.000 1.319 268 P CA 0.167 63.267 63.100 0.001 0.000 0.885 268 P CB 0.196 31.940 31.700 0.073 0.000 1.015 269 R N 3.854 124.180 120.500 -0.291 0.000 2.637 269 R HA 0.742 5.082 4.340 -0.000 0.000 0.291 269 R C -1.606 174.584 176.300 -0.183 0.000 0.963 269 R CA -0.845 54.981 56.100 -0.458 0.000 0.901 269 R CB 1.532 31.298 30.300 -0.889 0.000 1.160 269 R HN 0.258 nan 8.270 nan 0.000 0.457 270 V N -0.297 119.556 119.914 -0.101 0.000 2.621 270 V HA 0.146 4.266 4.120 -0.000 0.000 0.255 270 V C -0.961 175.158 176.094 0.043 0.000 1.813 270 V CA -0.579 61.708 62.300 -0.023 0.000 0.817 270 V CB 1.344 33.163 31.823 -0.007 0.000 1.355 270 V HN 0.908 nan 8.190 nan 0.000 0.455 271 D N 0.644 121.081 120.400 0.061 0.000 3.090 271 D HA -0.186 4.454 4.640 -0.000 0.000 0.215 271 D C 0.616 177.009 176.300 0.154 0.000 1.140 271 D CA 1.759 55.835 54.000 0.127 0.000 0.937 271 D CB -0.968 39.938 40.800 0.176 0.000 1.108 271 D HN 0.989 nan 8.370 nan 0.000 0.420 272 E N -0.662 119.599 120.200 0.102 0.000 2.879 272 E HA 0.379 4.729 4.350 -0.000 0.000 0.206 272 E C 0.445 177.086 176.600 0.069 0.000 0.969 272 E CA 0.184 56.654 56.400 0.116 0.000 1.496 272 E CB 1.249 31.066 29.700 0.195 0.000 1.454 272 E HN 0.196 nan 8.360 nan 0.000 0.750 273 I N 1.638 122.205 120.570 -0.006 0.000 2.411 273 I HA 0.443 4.613 4.170 -0.000 0.000 0.284 273 I C -0.565 175.542 176.117 -0.017 0.000 1.012 273 I CA -1.091 60.188 61.300 -0.036 0.000 1.119 273 I CB 1.698 39.581 38.000 -0.196 0.000 1.261 273 I HN 0.040 nan 8.210 nan 0.000 0.448 274 A N 3.744 126.585 122.820 0.035 0.000 2.498 274 A HA 0.195 4.514 4.320 -0.000 0.000 0.239 274 A C 1.539 179.165 177.584 0.070 0.000 1.068 274 A CA 0.315 52.382 52.037 0.050 0.000 0.766 274 A CB 0.142 19.177 19.000 0.058 0.000 1.003 274 A HN 0.892 nan 8.150 nan 0.000 0.497 275 T N -0.747 113.851 114.554 0.073 0.000 2.977 275 T HA -0.171 4.178 4.350 -0.000 0.000 0.271 275 T C 0.791 175.559 174.700 0.115 0.000 1.105 275 T CA 1.519 63.682 62.100 0.105 0.000 1.116 275 T CB -0.568 68.354 68.868 0.089 0.000 0.878 275 T HN 0.795 nan 8.240 nan 0.000 0.509 276 D N 0.835 121.292 120.400 0.094 0.000 2.378 276 D HA 0.014 4.653 4.640 -0.000 0.000 0.227 276 D C 1.539 177.906 176.300 0.112 0.000 1.012 276 D CA -0.024 54.031 54.000 0.091 0.000 0.905 276 D CB -0.445 40.398 40.800 0.072 0.000 0.895 276 D HN 0.425 nan 8.370 nan 0.000 0.532 277 V N 0.493 120.492 119.914 0.143 0.000 3.174 277 V HA -0.079 4.041 4.120 -0.000 0.000 0.254 277 V C 1.301 177.518 176.094 0.205 0.000 1.120 277 V CA 0.861 63.268 62.300 0.179 0.000 1.114 277 V CB -0.065 31.883 31.823 0.208 0.000 0.756 277 V HN 0.026 nan 8.190 nan 0.000 0.467 278 D N 0.565 121.100 120.400 0.225 0.000 2.190 278 D HA -0.154 4.485 4.640 -0.000 0.000 0.200 278 D C 2.012 178.390 176.300 0.130 0.000 0.992 278 D CA 1.001 55.133 54.000 0.220 0.000 0.854 278 D CB -0.105 40.860 40.800 0.274 0.000 0.936 278 D HN 0.277 nan 8.370 nan 0.000 0.462 279 K N 0.396 120.862 120.400 0.110 0.000 2.400 279 K HA 0.050 4.369 4.320 -0.000 0.000 0.194 279 K C 1.027 177.664 176.600 0.062 0.000 1.033 279 K CA 0.181 56.514 56.287 0.076 0.000 1.021 279 K CB -0.290 32.250 32.500 0.066 0.000 0.808 279 K HN 0.374 nan 8.250 nan 0.000 0.505 280 T N -0.426 114.176 114.554 0.079 0.000 2.766 280 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 280 T C -1.915 172.781 174.700 -0.008 0.000 1.024 280 T CA -1.235 60.897 62.100 0.055 0.000 1.018 280 T CB 1.094 70.053 68.868 0.152 0.000 1.002 280 T HN -0.186 nan 8.240 nan 0.000 0.532 281 P HA 0.127 nan 4.420 nan 0.000 0.231 281 P C 0.762 177.934 177.300 -0.213 0.000 1.168 281 P CA 0.705 63.688 63.100 -0.196 0.000 0.779 281 P CB -0.073 31.433 31.700 -0.322 0.000 0.844 282 H N -0.246 118.849 119.070 0.042 0.000 2.470 282 H HA 0.235 4.791 4.556 -0.000 0.000 0.289 282 H C 0.993 176.370 175.328 0.083 0.000 1.033 282 H CA 0.266 56.329 56.048 0.026 0.000 1.331 282 H CB -0.505 29.269 29.762 0.019 0.000 1.414 282 H HN 0.027 nan 8.280 nan 0.000 0.545 283 A N 0.722 123.634 122.820 0.152 0.000 2.548 283 A HA -0.078 4.242 4.320 -0.000 0.000 0.247 283 A C 0.109 177.676 177.584 -0.028 0.000 1.067 283 A CA 0.328 52.315 52.037 -0.083 0.000 0.757 283 A CB -0.250 18.640 19.000 -0.183 0.000 0.996 283 A HN 0.811 nan 8.150 nan 0.000 0.504 284 W N 3.488 124.466 121.300 -0.536 0.000 1.460 284 W HA 0.082 4.742 4.660 -0.000 0.000 0.226 284 W C -0.039 176.324 176.519 -0.259 0.000 0.808 284 W CA -0.048 57.116 57.345 -0.303 0.000 1.278 284 W CB 0.210 29.611 29.460 -0.099 0.000 0.927 284 W HN 1.066 nan 8.180 nan 0.000 0.442 285 Y N -1.863 118.389 120.300 -0.080 0.000 2.373 285 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 285 Y C 1.752 177.495 175.900 -0.261 0.000 1.129 285 Y CA 0.876 58.855 58.100 -0.202 0.000 1.226 285 Y CB -1.419 36.836 38.460 -0.343 0.000 1.000 285 Y HN -0.231 nan 8.280 nan 0.000 0.549 286 F N 0.697 120.594 119.950 -0.089 0.000 2.293 286 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 286 F C 2.126 177.802 175.800 -0.206 0.000 1.089 286 F CA 0.581 58.528 58.000 -0.087 0.000 1.377 286 F CB -0.748 38.188 39.000 -0.107 0.000 1.051 286 F HN 0.034 nan 8.300 nan 0.000 0.511 287 Q N 0.056 119.673 119.800 -0.305 0.000 2.079 287 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 287 Q C 2.256 178.155 176.000 -0.169 0.000 0.974 287 Q CA 1.434 56.946 55.803 -0.484 0.000 0.840 287 Q CB -0.492 27.362 28.738 -1.475 0.000 0.898 287 Q HN 0.478 nan 8.270 nan 0.000 0.430 288 Q N 0.123 119.877 119.800 -0.076 0.000 1.985 288 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 288 Q C 1.953 178.024 176.000 0.118 0.000 0.996 288 Q CA 1.935 57.813 55.803 0.124 0.000 0.851 288 Q CB -0.331 28.509 28.738 0.170 0.000 0.921 288 Q HN 0.414 nan 8.270 nan 0.000 0.418 289 A N 0.463 123.342 122.820 0.099 0.000 1.917 289 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 289 A C 2.312 179.927 177.584 0.051 0.000 1.182 289 A CA 1.882 53.973 52.037 0.091 0.000 0.633 289 A CB -1.548 17.529 19.000 0.127 0.000 0.819 289 A HN 0.676 nan 8.150 nan 0.000 0.448 290 G N -0.343 108.483 108.800 0.043 0.000 2.485 290 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 290 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 290 G C 1.295 176.214 174.900 0.033 0.000 1.115 290 G CA 1.088 46.196 45.100 0.013 0.000 0.751 290 G HN 0.550 nan 8.290 nan 0.000 0.567 291 N N 0.903 119.695 118.700 0.154 0.000 2.494 291 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 291 N C 2.276 177.830 175.510 0.074 0.000 1.076 291 N CA 0.819 54.048 53.050 0.299 0.000 0.908 291 N CB -0.295 38.524 38.487 0.553 0.000 0.967 291 N HN 0.304 nan 8.380 nan 0.000 0.449 292 G N 1.632 110.423 108.800 -0.015 0.000 2.442 292 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 292 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 292 G C 1.477 176.236 174.900 -0.233 0.000 1.141 292 G CA 0.267 45.302 45.100 -0.109 0.000 0.763 292 G HN 0.184 nan 8.290 nan 0.000 0.554 293 I N 0.451 120.827 120.570 -0.324 0.000 2.163 293 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 293 I C 2.516 178.328 176.117 -0.508 0.000 1.085 293 I CA 1.074 62.091 61.300 -0.472 0.000 1.347 293 I CB -1.154 36.436 38.000 -0.683 0.000 1.044 293 I HN 0.107 nan 8.210 nan 0.000 0.408 294 F N 1.037 120.896 119.950 -0.152 0.000 2.163 294 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 294 F C 2.632 178.235 175.800 -0.329 0.000 1.094 294 F CA 0.981 58.837 58.000 -0.241 0.000 1.290 294 F CB -1.337 37.473 39.000 -0.318 0.000 1.017 294 F HN -0.008 nan 8.300 nan 0.000 0.483 295 A N 0.348 123.023 122.820 -0.241 0.000 1.902 295 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 295 A C 2.323 179.813 177.584 -0.157 0.000 1.181 295 A CA 1.479 53.379 52.037 -0.229 0.000 0.623 295 A CB -0.611 18.289 19.000 -0.167 0.000 0.818 295 A HN 0.307 nan 8.150 nan 0.000 0.443 296 R N -1.011 119.362 120.500 -0.213 0.000 2.153 296 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 296 R C 2.400 178.647 176.300 -0.088 0.000 1.072 296 R CA 1.066 57.025 56.100 -0.235 0.000 0.990 296 R CB -0.212 29.753 30.300 -0.558 0.000 0.889 296 R HN 0.658 nan 8.270 nan 0.000 0.452 297 Q N 0.211 119.961 119.800 -0.084 0.000 2.046 297 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 297 Q C 2.199 178.209 176.000 0.015 0.000 0.975 297 Q CA 1.542 57.337 55.803 -0.013 0.000 0.836 297 Q CB -0.069 28.673 28.738 0.007 0.000 0.896 297 Q HN 0.330 nan 8.270 nan 0.000 0.428 298 A N 0.688 123.505 122.820 -0.004 0.000 1.908 298 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 298 A C 2.003 179.605 177.584 0.030 0.000 1.181 298 A CA 1.232 53.274 52.037 0.007 0.000 0.627 298 A CB -0.700 18.282 19.000 -0.031 0.000 0.818 298 A HN 0.338 nan 8.150 nan 0.000 0.445 299 L N -0.359 120.882 121.223 0.029 0.000 2.017 299 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 299 L C 2.465 179.385 176.870 0.083 0.000 1.073 299 L CA 1.685 56.563 54.840 0.065 0.000 0.745 299 L CB -0.468 41.642 42.059 0.086 0.000 0.894 299 L HN 0.432 nan 8.230 nan 0.000 0.432 300 L N -1.338 119.940 121.223 0.093 0.000 2.046 300 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 300 L C 2.630 179.547 176.870 0.077 0.000 1.077 300 L CA 1.143 56.038 54.840 0.093 0.000 0.747 300 L CB -0.920 41.199 42.059 0.099 0.000 0.896 300 L HN 0.338 nan 8.230 nan 0.000 0.432 301 A N 0.428 123.290 122.820 0.070 0.000 1.865 301 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 301 A C 2.243 179.883 177.584 0.093 0.000 1.191 301 A CA 1.594 53.674 52.037 0.072 0.000 0.623 301 A CB -0.810 18.224 19.000 0.057 0.000 0.826 301 A HN 0.357 nan 8.150 nan 0.000 0.444 302 L N -0.506 120.770 121.223 0.089 0.000 2.083 302 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 302 L C 2.461 179.423 176.870 0.154 0.000 1.083 302 L CA 1.071 55.977 54.840 0.110 0.000 0.752 302 L CB -0.573 41.537 42.059 0.086 0.000 0.899 302 L HN 0.256 nan 8.230 nan 0.000 0.433 303 V N -0.307 119.667 119.914 0.099 0.000 2.488 303 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 303 V C 2.026 178.120 176.094 -0.001 0.000 1.046 303 V CA 1.354 63.673 62.300 0.031 0.000 1.053 303 V CB -0.141 31.683 31.823 0.002 0.000 0.679 303 V HN 0.358 nan 8.190 nan 0.000 0.458 304 L N -0.443 120.831 121.223 0.085 0.000 2.616 304 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 304 L C 0.843 177.875 176.870 0.269 0.000 1.110 304 L CA 0.272 55.176 54.840 0.106 0.000 0.884 304 L CB 0.144 42.244 42.059 0.067 0.000 1.115 304 L HN 0.298 nan 8.230 nan 0.000 0.481 305 N N 0.407 119.281 118.700 0.290 0.000 2.483 305 N HA 0.184 4.924 4.740 -0.000 0.000 0.267 305 N C 0.696 176.245 175.510 0.065 0.000 0.998 305 N CA -0.238 52.923 53.050 0.186 0.000 0.918 305 N CB 1.496 40.036 38.487 0.088 0.000 1.215 305 N HN 0.011 nan 8.380 nan 0.000 0.500 306 R N 1.499 121.822 120.500 -0.295 0.000 2.143 306 R HA -0.218 4.121 4.340 -0.000 0.000 0.239 306 R C -0.381 175.731 176.300 -0.314 0.000 1.126 306 R CA 2.415 58.059 56.100 -0.761 0.000 0.927 306 R CB -0.099 29.777 30.300 -0.706 0.000 0.860 306 R HN 0.690 nan 8.270 nan 0.000 0.433 307 D N -0.256 120.041 120.400 -0.172 0.000 2.375 307 D HA 0.209 4.849 4.640 -0.000 0.000 0.259 307 D C -1.122 175.152 176.300 -0.043 0.000 1.235 307 D CA -0.569 53.376 54.000 -0.091 0.000 0.924 307 D CB 0.989 41.736 40.800 -0.088 0.000 1.143 307 D HN -0.031 nan 8.370 nan 0.000 0.529 308 L N 2.470 123.683 121.223 -0.016 0.000 2.305 308 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 308 L C -0.570 176.302 176.870 0.004 0.000 1.085 308 L CA -0.164 54.678 54.840 0.002 0.000 0.813 308 L CB 1.138 43.209 42.059 0.020 0.000 1.157 308 L HN 0.334 nan 8.230 nan 0.000 0.436 309 V N 4.336 124.252 119.914 0.004 0.000 4.219 309 V HA 0.362 4.481 4.120 -0.000 0.000 0.275 309 V C 0.928 177.029 176.094 0.012 0.000 1.240 309 V CA -0.909 61.394 62.300 0.006 0.000 0.821 309 V CB 0.434 32.258 31.823 0.002 0.000 1.250 309 V HN 0.755 nan 8.190 nan 0.000 0.428 310 L N 0.000 121.230 121.223 0.011 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.848 54.840 0.014 0.000 0.813 310 L CB 0.000 42.066 42.059 0.012 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502