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 6at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD 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 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 N N 2.408 121.106 118.700 -0.004 0.000 2.525 2 N HA 0.480 5.217 4.740 -0.005 0.000 0.271 2 N C -1.928 173.640 175.510 0.097 0.000 1.194 2 N CA -1.039 52.041 53.050 0.050 0.000 0.964 2 N CB 0.590 39.115 38.487 0.063 0.000 1.126 2 N HN 0.172 nan 8.380 nan 0.000 0.452 3 P HA -0.203 nan 4.420 nan 0.000 0.219 3 P C 0.564 177.908 177.300 0.073 0.000 1.153 3 P CA 1.391 64.529 63.100 0.064 0.000 0.865 3 P CB 0.132 31.860 31.700 0.046 0.000 0.788 4 L N -3.980 117.294 121.223 0.085 0.000 2.667 4 L HA 0.130 4.467 4.340 -0.005 0.000 0.232 4 L C 0.719 177.634 176.870 0.074 0.000 1.138 4 L CA -0.668 54.212 54.840 0.067 0.000 0.921 4 L CB -0.413 41.683 42.059 0.062 0.000 1.180 4 L HN -0.029 nan 8.230 nan 0.000 0.487 5 Y N 1.771 122.070 120.300 -0.001 0.000 2.729 5 Y HA -0.150 4.397 4.550 -0.005 0.000 0.331 5 Y C 1.293 177.179 175.900 -0.023 0.000 1.208 5 Y CA 0.519 58.616 58.100 -0.006 0.000 1.521 5 Y CB 0.103 38.560 38.460 -0.004 0.000 1.233 5 Y HN 0.238 nan 8.280 nan 0.000 0.539 6 Q N 2.438 121.880 119.800 -0.596 0.000 2.480 6 Q HA -0.297 4.040 4.340 -0.005 0.000 0.265 6 Q C -0.815 174.978 176.000 -0.345 0.000 1.072 6 Q CA 0.948 56.431 55.803 -0.532 0.000 1.018 6 Q CB -0.505 27.762 28.738 -0.785 0.000 1.433 6 Q HN 0.727 nan 8.270 nan 0.000 0.513 7 K N 0.119 120.392 120.400 -0.212 0.000 2.118 7 K HA 0.262 4.579 4.320 -0.005 0.000 0.267 7 K C -0.727 175.821 176.600 -0.086 0.000 0.991 7 K CA -0.531 55.665 56.287 -0.151 0.000 0.916 7 K CB 0.536 33.009 32.500 -0.045 0.000 1.041 7 K HN 0.242 nan 8.250 nan 0.000 0.455 8 H N 2.261 121.317 119.070 -0.023 0.000 2.690 8 H HA 0.128 4.681 4.556 -0.005 0.000 0.314 8 H C -0.172 175.163 175.328 0.012 0.000 1.069 8 H CA -0.614 55.428 56.048 -0.010 0.000 1.436 8 H CB 0.666 30.420 29.762 -0.015 0.000 1.462 8 H HN 0.164 nan 8.280 nan 0.000 0.511 9 I N 6.081 126.739 120.570 0.148 0.000 2.282 9 I HA 0.027 4.194 4.170 -0.005 0.000 0.290 9 I C 0.596 176.774 176.117 0.102 0.000 1.090 9 I CA 0.514 61.883 61.300 0.114 0.000 1.231 9 I CB -0.049 38.022 38.000 0.118 0.000 1.434 9 I HN 0.771 nan 8.210 nan 0.000 0.487 10 I N 2.582 123.203 120.570 0.086 0.000 3.812 10 I HA 0.064 4.231 4.170 -0.005 0.000 0.292 10 I C 0.936 177.096 176.117 0.071 0.000 1.206 10 I CA 0.504 61.842 61.300 0.064 0.000 1.370 10 I CB 0.705 38.723 38.000 0.030 0.000 1.328 10 I HN 0.500 nan 8.210 nan 0.000 0.453 11 S N -0.476 115.265 115.700 0.069 0.000 2.570 11 S HA 0.389 4.856 4.470 -0.005 0.000 0.286 11 S C 0.303 174.947 174.600 0.072 0.000 1.099 11 S CA -0.546 57.696 58.200 0.071 0.000 0.913 11 S CB 1.879 65.113 63.200 0.056 0.000 1.085 11 S HN 0.137 nan 8.310 nan 0.000 0.480 12 I N 3.591 124.207 120.570 0.077 0.000 2.500 12 I HA 0.033 4.200 4.170 -0.005 0.000 0.252 12 I C 2.186 178.339 176.117 0.061 0.000 1.142 12 I CA 1.091 62.434 61.300 0.073 0.000 1.451 12 I CB -0.393 37.654 38.000 0.078 0.000 1.093 12 I HN 0.851 nan 8.210 nan 0.000 0.430 13 N N 0.422 119.156 118.700 0.057 0.000 2.149 13 N HA -0.225 4.512 4.740 -0.005 0.000 0.188 13 N C 1.198 176.728 175.510 0.034 0.000 1.019 13 N CA 1.513 54.590 53.050 0.045 0.000 0.857 13 N CB -0.011 38.504 38.487 0.046 0.000 0.997 13 N HN 0.314 nan 8.380 nan 0.000 0.426 14 D N 0.500 120.922 120.400 0.038 0.000 2.218 14 D HA 0.007 4.644 4.640 -0.005 0.000 0.204 14 D C 0.372 176.692 176.300 0.034 0.000 0.976 14 D CA 0.511 54.532 54.000 0.034 0.000 0.853 14 D CB 0.084 40.909 40.800 0.042 0.000 0.939 14 D HN 0.296 nan 8.370 nan 0.000 0.481 15 L N 1.123 122.370 121.223 0.040 0.000 2.292 15 L HA 0.233 4.570 4.340 -0.005 0.000 0.284 15 L C 0.825 177.708 176.870 0.022 0.000 1.065 15 L CA -0.589 54.274 54.840 0.038 0.000 0.806 15 L CB 1.425 43.516 42.059 0.053 0.000 1.175 15 L HN -0.066 nan 8.230 nan 0.000 0.431 16 S N 2.632 118.337 115.700 0.010 0.000 2.632 16 S HA 0.197 4.664 4.470 -0.005 0.000 0.267 16 S C 1.020 175.599 174.600 -0.035 0.000 1.276 16 S CA -0.659 57.531 58.200 -0.018 0.000 0.998 16 S CB 1.473 64.663 63.200 -0.016 0.000 0.953 16 S HN 0.746 nan 8.310 nan 0.000 0.547 17 R N 0.425 120.859 120.500 -0.110 0.000 2.159 17 R HA -0.161 4.176 4.340 -0.005 0.000 0.237 17 R C 0.811 177.083 176.300 -0.046 0.000 1.131 17 R CA 1.927 57.916 56.100 -0.186 0.000 0.982 17 R CB -0.539 29.494 30.300 -0.446 0.000 0.868 17 R HN 0.753 nan 8.270 nan 0.000 0.453 18 D N 0.500 120.885 120.400 -0.025 0.000 2.144 18 D HA -0.132 4.505 4.640 -0.005 0.000 0.200 18 D C 1.262 177.588 176.300 0.042 0.000 0.978 18 D CA 1.086 55.095 54.000 0.015 0.000 0.833 18 D CB -0.173 40.632 40.800 0.007 0.000 0.961 18 D HN 0.303 nan 8.370 nan 0.000 0.470 19 D N 0.460 120.883 120.400 0.038 0.000 2.149 19 D HA -0.040 4.597 4.640 -0.005 0.000 0.201 19 D C 2.440 178.785 176.300 0.074 0.000 0.972 19 D CA 0.181 54.212 54.000 0.051 0.000 0.835 19 D CB -0.098 40.728 40.800 0.043 0.000 0.966 19 D HN 0.222 nan 8.370 nan 0.000 0.476 20 L N 0.808 122.088 121.223 0.094 0.000 2.042 20 L HA -0.186 4.151 4.340 -0.005 0.000 0.210 20 L C 2.122 179.089 176.870 0.162 0.000 1.076 20 L CA 1.120 56.047 54.840 0.146 0.000 0.749 20 L CB -0.453 41.742 42.059 0.227 0.000 0.893 20 L HN 0.065 nan 8.230 nan 0.000 0.432 21 N N -0.247 118.554 118.700 0.170 0.000 2.142 21 N HA -0.194 4.543 4.740 -0.005 0.000 0.186 21 N C 1.810 177.385 175.510 0.107 0.000 1.023 21 N CA 0.783 53.930 53.050 0.161 0.000 0.852 21 N CB -0.023 38.561 38.487 0.162 0.000 0.998 21 N HN 0.131 nan 8.380 nan 0.000 0.424 22 L N 1.416 122.688 121.223 0.082 0.000 2.012 22 L HA -0.133 4.205 4.340 -0.005 0.000 0.210 22 L C 1.937 178.839 176.870 0.052 0.000 1.073 22 L CA 1.507 56.383 54.840 0.061 0.000 0.748 22 L CB -0.716 41.375 42.059 0.052 0.000 0.891 22 L HN -0.062 nan 8.230 nan 0.000 0.431 23 V N -0.330 119.616 119.914 0.055 0.000 2.255 23 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 23 V C 2.621 178.718 176.094 0.004 0.000 1.051 23 V CA 1.995 64.313 62.300 0.030 0.000 1.018 23 V CB -0.742 31.105 31.823 0.041 0.000 0.641 23 V HN 0.419 nan 8.190 nan 0.000 0.445 24 L N 0.201 121.455 121.223 0.053 0.000 2.131 24 L HA -0.079 4.258 4.340 -0.005 0.000 0.210 24 L C 2.525 179.448 176.870 0.087 0.000 1.092 24 L CA 2.050 56.940 54.840 0.083 0.000 0.759 24 L CB -1.206 40.967 42.059 0.191 0.000 0.903 24 L HN 0.291 nan 8.230 nan 0.000 0.435 25 A N -1.063 121.803 122.820 0.078 0.000 1.845 25 A HA -0.211 4.106 4.320 -0.005 0.000 0.215 25 A C 2.363 179.966 177.584 0.032 0.000 1.195 25 A CA 2.323 54.402 52.037 0.070 0.000 0.616 25 A CB -1.173 17.862 19.000 0.059 0.000 0.832 25 A HN 0.391 nan 8.150 nan 0.000 0.443 26 T N 0.718 115.278 114.554 0.010 0.000 2.653 26 T HA -0.211 4.136 4.350 -0.005 0.000 0.268 26 T C 2.149 176.823 174.700 -0.044 0.000 1.035 26 T CA 2.191 64.287 62.100 -0.007 0.000 1.154 26 T CB -0.640 68.228 68.868 -0.000 0.000 0.862 26 T HN 0.650 nan 8.240 nan 0.000 0.441 27 A N 1.348 124.094 122.820 -0.123 0.000 1.902 27 A HA 0.143 4.460 4.320 -0.005 0.000 0.217 27 A C 2.668 180.111 177.584 -0.236 0.000 1.181 27 A CA 1.914 53.791 52.037 -0.266 0.000 0.623 27 A CB -1.110 17.523 19.000 -0.612 0.000 0.818 27 A HN 0.546 nan 8.150 nan 0.000 0.443 28 A N -0.251 122.541 122.820 -0.047 0.000 1.972 28 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 28 A C 2.093 179.696 177.584 0.031 0.000 1.169 28 A CA 1.748 53.898 52.037 0.188 0.000 0.635 28 A CB -0.364 18.808 19.000 0.286 0.000 0.810 28 A HN 0.577 nan 8.150 nan 0.000 0.446 29 K N -0.544 119.856 120.400 0.000 0.000 2.025 29 K HA 0.003 4.320 4.320 -0.005 0.000 0.207 29 K C 1.777 178.356 176.600 -0.035 0.000 1.049 29 K CA 1.317 57.596 56.287 -0.013 0.000 0.933 29 K CB -0.363 32.137 32.500 -0.001 0.000 0.714 29 K HN 0.405 nan 8.250 nan 0.000 0.438 30 L N 1.536 122.737 121.223 -0.037 0.000 2.093 30 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 30 L C 2.557 179.378 176.870 -0.081 0.000 1.085 30 L CA 1.228 56.061 54.840 -0.012 0.000 0.755 30 L CB -0.336 41.755 42.059 0.053 0.000 0.904 30 L HN 0.129 nan 8.230 nan 0.000 0.435 31 K N 0.339 120.567 120.400 -0.287 0.000 2.032 31 K HA -0.244 4.073 4.320 -0.005 0.000 0.209 31 K C 2.109 178.525 176.600 -0.308 0.000 1.048 31 K CA 1.656 57.523 56.287 -0.699 0.000 0.927 31 K CB -0.122 31.825 32.500 -0.921 0.000 0.712 31 K HN 0.307 nan 8.250 nan 0.000 0.441 32 A N 0.993 123.706 122.820 -0.177 0.000 1.855 32 A HA -0.107 4.210 4.320 -0.005 0.000 0.215 32 A C 1.119 178.674 177.584 -0.048 0.000 1.191 32 A CA 1.317 53.301 52.037 -0.087 0.000 0.613 32 A CB -0.149 18.820 19.000 -0.052 0.000 0.829 32 A HN 0.475 nan 8.150 nan 0.000 0.442 33 N N -0.027 118.653 118.700 -0.034 0.000 2.607 33 N HA 0.242 4.979 4.740 -0.005 0.000 0.271 33 N C -3.440 172.072 175.510 0.003 0.000 1.142 33 N CA -1.177 51.867 53.050 -0.009 0.000 0.810 33 N CB 1.947 40.431 38.487 -0.005 0.000 1.306 33 N HN 0.086 nan 8.380 nan 0.000 0.536 34 P HA 0.266 nan 4.420 nan 0.000 0.293 34 P C -1.159 176.162 177.300 0.036 0.000 1.300 34 P CA -0.373 62.752 63.100 0.041 0.000 0.792 34 P CB 1.387 33.133 31.700 0.076 0.000 0.925 35 Q N 4.960 124.780 119.800 0.033 0.000 2.349 35 Q HA 0.282 4.619 4.340 -0.005 0.000 0.254 35 Q C -1.747 174.272 176.000 0.032 0.000 0.980 35 Q CA -1.415 54.404 55.803 0.026 0.000 0.924 35 Q CB 0.682 29.431 28.738 0.018 0.000 1.209 35 Q HN 0.369 nan 8.270 nan 0.000 0.445 36 P HA 0.037 nan 4.420 nan 0.000 0.255 36 P C -0.336 176.978 177.300 0.023 0.000 1.248 36 P CA 0.416 63.537 63.100 0.036 0.000 0.807 36 P CB 0.636 32.359 31.700 0.038 0.000 1.150 37 E N -0.969 119.235 120.200 0.007 0.000 2.812 37 E HA 0.141 4.488 4.350 -0.005 0.000 0.211 37 E C 0.964 177.549 176.600 -0.026 0.000 0.986 37 E CA -0.155 56.235 56.400 -0.016 0.000 1.119 37 E CB 0.125 29.810 29.700 -0.026 0.000 1.046 37 E HN 0.107 nan 8.360 nan 0.000 0.474 38 L N 0.281 121.502 121.223 -0.004 0.000 2.141 38 L HA -0.048 4.289 4.340 -0.005 0.000 0.209 38 L C 1.454 178.323 176.870 -0.000 0.000 1.094 38 L CA 1.581 56.422 54.840 0.001 0.000 0.763 38 L CB 0.188 42.258 42.059 0.018 0.000 0.908 38 L HN 0.143 nan 8.230 nan 0.000 0.437 39 L N -0.264 120.959 121.223 0.001 0.000 2.910 39 L HA 0.160 4.497 4.340 -0.005 0.000 0.252 39 L C 0.515 177.377 176.870 -0.015 0.000 1.195 39 L CA -0.291 54.554 54.840 0.008 0.000 1.003 39 L CB -0.226 41.848 42.059 0.025 0.000 1.328 39 L HN 0.122 nan 8.230 nan 0.000 0.540 40 K N 0.846 121.202 120.400 -0.072 0.000 2.511 40 K HA -0.141 4.176 4.320 -0.005 0.000 0.280 40 K C 0.236 176.711 176.600 -0.208 0.000 1.008 40 K CA 0.601 56.784 56.287 -0.173 0.000 1.050 40 K CB 0.191 32.521 32.500 -0.285 0.000 0.889 40 K HN 0.252 nan 8.250 nan 0.000 0.484 41 H N -0.471 118.619 119.070 0.034 0.000 3.863 41 H HA -0.126 4.427 4.556 -0.005 0.000 0.160 41 H C -0.658 174.689 175.328 0.032 0.000 0.870 41 H CA 1.157 57.224 56.048 0.031 0.000 1.247 41 H CB -1.295 28.485 29.762 0.029 0.000 0.921 41 H HN 0.537 nan 8.280 nan 0.000 0.421 42 K N 0.657 121.124 120.400 0.113 0.000 2.202 42 K HA 0.549 4.866 4.320 -0.005 0.000 0.264 42 K C 0.043 176.683 176.600 0.067 0.000 1.010 42 K CA -0.198 56.139 56.287 0.083 0.000 0.940 42 K CB 1.324 33.859 32.500 0.058 0.000 0.983 42 K HN -0.002 nan 8.250 nan 0.000 0.475 43 V N 4.437 124.385 119.914 0.057 0.000 2.407 43 V HA 0.410 4.527 4.120 -0.005 0.000 0.291 43 V C -0.464 175.650 176.094 0.032 0.000 1.018 43 V CA -0.696 61.630 62.300 0.044 0.000 0.842 43 V CB 1.047 32.901 31.823 0.051 0.000 0.996 43 V HN 0.573 nan 8.190 nan 0.000 0.426 44 I N 3.849 124.423 120.570 0.006 0.000 2.460 44 I HA 0.706 4.873 4.170 -0.005 0.000 0.298 44 I C 0.477 176.575 176.117 -0.032 0.000 0.989 44 I CA -0.571 60.721 61.300 -0.013 0.000 1.173 44 I CB 1.928 39.911 38.000 -0.028 0.000 1.338 44 I HN 0.636 nan 8.210 nan 0.000 0.456 45 A N 3.999 126.792 122.820 -0.044 0.000 2.274 45 A HA 0.460 4.777 4.320 -0.005 0.000 0.309 45 A C -0.064 177.423 177.584 -0.162 0.000 1.226 45 A CA -0.313 51.677 52.037 -0.079 0.000 0.853 45 A CB 0.872 19.844 19.000 -0.046 0.000 1.146 45 A HN 0.610 nan 8.150 nan 0.000 0.518 46 S N 2.119 117.707 115.700 -0.187 0.000 2.543 46 S HA 0.295 4.762 4.470 -0.005 0.000 0.299 46 S C -0.495 173.891 174.600 -0.357 0.000 1.125 46 S CA -0.451 57.658 58.200 -0.152 0.000 1.098 46 S CB -0.723 62.470 63.200 -0.012 0.000 1.063 46 S HN 0.690 nan 8.310 nan 0.000 0.493 47 C N 6.488 125.433 119.300 -0.593 0.000 2.138 47 C HA 0.409 4.866 4.460 -0.005 0.000 0.398 47 C C -0.169 174.317 174.990 -0.840 0.000 1.029 47 C CA -0.819 57.537 59.018 -1.104 0.000 1.426 47 C CB -2.213 25.091 27.740 -0.727 0.000 1.652 47 C HN 0.791 nan 8.230 nan 0.000 0.486 48 F N 2.397 121.994 119.950 -0.587 0.000 2.462 48 F HA 0.273 4.797 4.527 -0.005 0.000 0.354 48 F C 0.992 176.778 175.800 -0.023 0.000 1.192 48 F CA -0.617 57.267 58.000 -0.193 0.000 1.173 48 F CB -0.132 38.792 39.000 -0.127 0.000 1.402 48 F HN 0.531 nan 8.300 nan 0.000 0.595 49 F N 0.166 120.221 119.950 0.175 0.000 2.407 49 F HA -0.036 4.488 4.527 -0.005 0.000 0.299 49 F C 1.348 177.161 175.800 0.022 0.000 1.097 49 F CA 0.631 58.715 58.000 0.140 0.000 1.422 49 F CB 0.103 39.118 39.000 0.026 0.000 1.067 49 F HN 0.291 nan 8.300 nan 0.000 0.539 50 E N 0.571 120.893 120.200 0.204 0.000 2.199 50 E HA 0.605 4.952 4.350 -0.005 0.000 0.269 50 E C -1.140 175.596 176.600 0.226 0.000 0.899 50 E CA -0.862 55.618 56.400 0.134 0.000 0.772 50 E CB 1.736 31.481 29.700 0.075 0.000 1.155 50 E HN 0.008 nan 8.360 nan 0.000 0.408 51 A N 2.657 125.583 122.820 0.176 0.000 2.306 51 A HA 0.544 4.862 4.320 -0.005 0.000 0.314 51 A C -0.559 177.111 177.584 0.143 0.000 1.164 51 A CA -0.443 51.700 52.037 0.177 0.000 0.822 51 A CB 1.429 20.485 19.000 0.093 0.000 1.130 51 A HN 0.367 nan 8.150 nan 0.000 0.496 52 S N 1.147 116.913 115.700 0.111 0.000 2.511 52 S HA 0.318 4.785 4.470 -0.005 0.000 0.233 52 S C 0.753 175.320 174.600 -0.056 0.000 1.104 52 S CA -0.025 58.218 58.200 0.073 0.000 1.129 52 S CB 0.401 63.709 63.200 0.180 0.000 1.159 52 S HN 0.714 nan 8.310 nan 0.000 0.451 53 T N 4.070 118.593 114.554 -0.052 0.000 2.708 53 T HA -0.121 4.226 4.350 -0.005 0.000 0.266 53 T C 1.897 176.555 174.700 -0.071 0.000 1.037 53 T CA 1.418 63.464 62.100 -0.090 0.000 1.146 53 T CB -0.202 68.637 68.868 -0.050 0.000 0.865 53 T HN 0.628 nan 8.240 nan 0.000 0.435 54 R N 0.488 120.982 120.500 -0.010 0.000 2.088 54 R HA -0.145 4.192 4.340 -0.005 0.000 0.232 54 R C 2.623 178.944 176.300 0.035 0.000 1.136 54 R CA 2.056 58.168 56.100 0.020 0.000 0.926 54 R CB -0.754 29.580 30.300 0.057 0.000 0.837 54 R HN 0.266 nan 8.270 nan 0.000 0.429 55 T N 0.506 115.119 114.554 0.098 0.000 2.699 55 T HA -0.209 4.138 4.350 -0.005 0.000 0.268 55 T C 1.767 176.576 174.700 0.182 0.000 1.036 55 T CA 1.700 63.933 62.100 0.221 0.000 1.147 55 T CB -0.269 68.843 68.868 0.406 0.000 0.862 55 T HN 0.328 nan 8.240 nan 0.000 0.446 56 R N 0.427 120.788 120.500 -0.231 0.000 2.092 56 R HA 0.038 4.375 4.340 -0.005 0.000 0.231 56 R C 2.219 178.402 176.300 -0.195 0.000 1.119 56 R CA 1.032 56.735 56.100 -0.661 0.000 0.970 56 R CB -0.250 29.315 30.300 -1.225 0.000 0.864 56 R HN 0.386 nan 8.270 nan 0.000 0.440 57 L N -0.104 121.058 121.223 -0.102 0.000 2.341 57 L HA -0.023 4.314 4.340 -0.005 0.000 0.214 57 L C 2.494 179.376 176.870 0.020 0.000 1.115 57 L CA 0.673 55.493 54.840 -0.033 0.000 0.820 57 L CB -0.257 41.783 42.059 -0.033 0.000 0.944 57 L HN 0.246 nan 8.230 nan 0.000 0.452 58 S N 0.125 115.849 115.700 0.040 0.000 2.357 58 S HA -0.119 4.348 4.470 -0.005 0.000 0.221 58 S C 1.980 176.609 174.600 0.049 0.000 1.031 58 S CA 1.021 59.226 58.200 0.007 0.000 0.982 58 S CB -0.234 62.949 63.200 -0.028 0.000 0.853 58 S HN 0.302 nan 8.310 nan 0.000 0.458 59 F N 1.598 121.555 119.950 0.012 0.000 2.102 59 F HA -0.103 4.421 4.527 -0.005 0.000 0.298 59 F C 2.899 178.689 175.800 -0.017 0.000 1.105 59 F CA 1.690 59.707 58.000 0.028 0.000 1.239 59 F CB -0.220 38.851 39.000 0.117 0.000 0.991 59 F HN 0.288 nan 8.300 nan 0.000 0.474 60 Q N -0.779 119.125 119.800 0.174 0.000 2.167 60 Q HA -0.157 4.180 4.340 -0.005 0.000 0.202 60 Q C 2.046 178.075 176.000 0.049 0.000 0.970 60 Q CA 1.875 57.697 55.803 0.030 0.000 0.855 60 Q CB -0.229 28.525 28.738 0.026 0.000 0.911 60 Q HN 0.354 nan 8.270 nan 0.000 0.438 61 T N 0.127 114.737 114.554 0.092 0.000 2.701 61 T HA -0.121 4.226 4.350 -0.005 0.000 0.263 61 T C 2.043 176.784 174.700 0.067 0.000 1.040 61 T CA 1.291 63.456 62.100 0.109 0.000 1.147 61 T CB -0.258 68.633 68.868 0.039 0.000 0.865 61 T HN 0.205 nan 8.240 nan 0.000 0.426 62 S N 1.714 117.426 115.700 0.020 0.000 2.390 62 S HA -0.243 4.224 4.470 -0.005 0.000 0.234 62 S C 2.108 176.722 174.600 0.024 0.000 1.063 62 S CA 1.833 60.041 58.200 0.013 0.000 1.108 62 S CB -0.579 62.630 63.200 0.016 0.000 0.975 62 S HN 0.424 nan 8.310 nan 0.000 0.442 63 M N 0.052 119.644 119.600 -0.012 0.000 2.108 63 M HA -0.178 4.299 4.480 -0.005 0.000 0.261 63 M C 2.060 178.293 176.300 -0.112 0.000 1.066 63 M CA 1.733 56.982 55.300 -0.085 0.000 1.107 63 M CB -0.555 31.934 32.600 -0.186 0.000 1.356 63 M HN 0.420 nan 8.290 nan 0.000 0.406 64 H N -1.246 117.846 119.070 0.037 0.000 2.333 64 H HA -0.019 4.535 4.556 -0.005 0.000 0.302 64 H C 2.113 177.457 175.328 0.025 0.000 1.075 64 H CA 1.002 57.066 56.048 0.026 0.000 1.348 64 H CB 0.096 29.868 29.762 0.017 0.000 1.393 64 H HN 0.104 nan 8.280 nan 0.000 0.509 65 R N 0.508 121.091 120.500 0.139 0.000 2.249 65 R HA -0.033 4.304 4.340 -0.005 0.000 0.230 65 R C 1.068 177.415 176.300 0.079 0.000 1.121 65 R CA 0.718 56.876 56.100 0.097 0.000 0.997 65 R CB -0.033 30.312 30.300 0.075 0.000 0.867 65 R HN 0.345 nan 8.270 nan 0.000 0.465 66 L N -1.724 119.538 121.223 0.066 0.000 2.693 66 L HA 0.316 4.653 4.340 -0.005 0.000 0.235 66 L C 0.728 177.621 176.870 0.038 0.000 1.127 66 L CA 0.318 55.188 54.840 0.049 0.000 0.914 66 L CB 0.659 42.745 42.059 0.044 0.000 1.193 66 L HN 0.412 nan 8.230 nan 0.000 0.502 67 G N 0.866 109.698 108.800 0.053 0.000 2.142 67 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.225 67 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.225 67 G C 0.136 175.063 174.900 0.044 0.000 1.015 67 G CA 0.044 45.172 45.100 0.047 0.000 0.716 67 G HN 0.440 nan 8.290 nan 0.000 0.508 68 A N -0.251 122.593 122.820 0.040 0.000 2.312 68 A HA 0.895 5.212 4.320 -0.005 0.000 0.328 68 A C 0.638 178.233 177.584 0.017 0.000 1.158 68 A CA 0.405 52.450 52.037 0.014 0.000 0.821 68 A CB 1.205 20.192 19.000 -0.023 0.000 1.170 68 A HN 0.914 nan 8.150 nan 0.000 0.490 69 S N -0.477 115.245 115.700 0.037 0.000 2.617 69 S HA 0.592 5.059 4.470 -0.005 0.000 0.269 69 S C -0.330 174.268 174.600 -0.002 0.000 1.292 69 S CA -0.350 57.881 58.200 0.052 0.000 1.010 69 S CB 1.034 64.272 63.200 0.065 0.000 0.944 69 S HN 0.687 nan 8.310 nan 0.000 0.536 70 V N 2.378 122.302 119.914 0.016 0.000 2.686 70 V HA 0.595 4.712 4.120 -0.005 0.000 0.306 70 V C -0.577 175.522 176.094 0.008 0.000 1.065 70 V CA -0.844 61.444 62.300 -0.021 0.000 0.894 70 V CB 1.610 33.394 31.823 -0.066 0.000 1.004 70 V HN 0.738 nan 8.190 nan 0.000 0.424 71 V N 0.822 120.733 119.914 -0.004 0.000 2.864 71 V HA 1.155 5.272 4.120 -0.005 0.000 0.314 71 V C 0.215 176.287 176.094 -0.037 0.000 1.073 71 V CA 0.065 62.368 62.300 0.006 0.000 0.956 71 V CB 1.306 33.148 31.823 0.031 0.000 1.023 71 V HN 1.471 nan 8.190 nan 0.000 0.435 72 G N 1.631 110.404 108.800 -0.044 0.000 2.323 72 G HA2 0.657 4.614 3.960 -0.005 0.000 0.291 72 G HA3 0.657 4.614 3.960 -0.005 0.000 0.291 72 G C -1.576 173.237 174.900 -0.145 0.000 1.278 72 G CA 0.016 44.975 45.100 -0.236 0.000 0.860 72 G HN 1.812 nan 8.290 nan 0.000 0.504 73 F N -2.346 117.585 119.950 -0.031 0.000 3.016 73 F HA 0.928 5.452 4.527 -0.005 0.000 0.324 73 F C -0.338 175.455 175.800 -0.012 0.000 1.196 73 F CA -1.478 56.496 58.000 -0.042 0.000 0.929 73 F CB 1.415 40.365 39.000 -0.083 0.000 1.440 73 F HN 0.681 nan 8.300 nan 0.000 0.505 74 S N 0.256 116.138 115.700 0.303 0.000 2.603 74 S HA 0.363 4.830 4.470 -0.005 0.000 0.274 74 S C -1.129 173.582 174.600 0.184 0.000 1.168 74 S CA -0.660 57.669 58.200 0.215 0.000 0.963 74 S CB 1.735 64.990 63.200 0.091 0.000 1.078 74 S HN 0.702 nan 8.310 nan 0.000 0.477 75 D N 1.059 121.569 120.400 0.182 0.000 2.929 75 D HA 0.284 4.921 4.640 -0.005 0.000 0.246 75 D C 0.180 176.529 176.300 0.081 0.000 1.237 75 D CA 0.246 54.316 54.000 0.116 0.000 1.171 75 D CB 0.077 40.957 40.800 0.133 0.000 0.933 75 D HN 0.561 nan 8.370 nan 0.000 0.216 76 S N -0.390 115.350 115.700 0.067 0.000 3.581 76 S HA -0.047 4.421 4.470 -0.005 0.000 0.354 76 S C -0.021 174.593 174.600 0.024 0.000 1.059 76 S CA 0.668 58.889 58.200 0.036 0.000 1.060 76 S CB -1.103 62.119 63.200 0.037 0.000 0.908 76 S HN 0.725 nan 8.310 nan 0.000 0.475 77 A N 0.166 123.000 122.820 0.024 0.000 2.775 77 A HA 0.704 5.022 4.320 -0.005 0.000 0.305 77 A C -1.065 176.526 177.584 0.011 0.000 1.082 77 A CA -0.270 51.775 52.037 0.013 0.000 0.591 77 A CB 0.555 19.564 19.000 0.016 0.000 1.472 77 A HN 0.339 nan 8.150 nan 0.000 0.636 78 N N -0.311 118.389 118.700 0.000 0.000 2.372 78 N HA 0.387 5.124 4.740 -0.005 0.000 0.291 78 N C 0.630 176.126 175.510 -0.023 0.000 1.024 78 N CA 0.320 53.364 53.050 -0.011 0.000 0.873 78 N CB 1.838 40.315 38.487 -0.017 0.000 1.206 78 N HN 0.665 nan 8.380 nan 0.000 0.486 79 T N 0.670 115.191 114.554 -0.054 0.000 2.770 79 T HA 0.121 4.468 4.350 -0.005 0.000 0.258 79 T C 0.139 174.790 174.700 -0.082 0.000 1.039 79 T CA 0.380 62.421 62.100 -0.097 0.000 1.143 79 T CB -0.121 68.583 68.868 -0.274 0.000 0.866 79 T HN 0.529 nan 8.240 nan 0.000 0.428 80 S N -0.527 115.122 115.700 -0.085 0.000 2.714 80 S HA 0.390 4.857 4.470 -0.005 0.000 0.284 80 S C -0.426 174.139 174.600 -0.058 0.000 1.019 80 S CA -0.695 57.470 58.200 -0.058 0.000 0.856 80 S CB 1.338 64.507 63.200 -0.052 0.000 1.075 80 S HN 0.158 nan 8.310 nan 0.000 0.455 81 L N -0.092 121.108 121.223 -0.040 0.000 3.406 81 L HA -0.275 4.062 4.340 -0.005 0.000 0.070 81 L C 1.483 178.330 176.870 -0.038 0.000 4.444 81 L CA 2.657 57.476 54.840 -0.035 0.000 0.472 81 L CB -2.342 39.697 42.059 -0.033 0.000 3.549 81 L HN 1.245 nan 8.230 nan 0.000 0.635 82 G N 0.437 109.211 108.800 -0.044 0.000 2.515 82 G HA2 0.159 4.116 3.960 -0.005 0.000 0.290 82 G HA3 0.159 4.116 3.960 -0.005 0.000 0.290 82 G C 0.965 175.847 174.900 -0.029 0.000 0.795 82 G CA 1.151 46.230 45.100 -0.035 0.000 1.866 82 G HN 0.688 nan 8.290 nan 0.000 0.476 83 K N 0.641 121.021 120.400 -0.034 0.000 2.813 83 K HA 0.073 4.390 4.320 -0.005 0.000 0.172 83 K C 0.361 176.940 176.600 -0.035 0.000 2.133 83 K CA -0.105 56.163 56.287 -0.031 0.000 1.411 83 K CB 0.270 32.754 32.500 -0.026 0.000 2.404 83 K HN 0.338 nan 8.250 nan 0.000 0.565 84 K N -0.545 119.834 120.400 -0.035 0.000 2.422 84 K HA 0.422 4.740 4.320 -0.005 0.000 0.251 84 K C 0.147 176.723 176.600 -0.039 0.000 0.933 84 K CA 0.327 56.593 56.287 -0.035 0.000 0.798 84 K CB 1.842 34.325 32.500 -0.029 0.000 1.238 84 K HN 0.298 nan 8.250 nan 0.000 0.428 85 G N 2.201 110.975 108.800 -0.044 0.000 3.329 85 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.220 85 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.220 85 G C -0.406 174.459 174.900 -0.060 0.000 1.358 85 G CA -0.096 44.976 45.100 -0.047 0.000 0.856 85 G HN 0.590 nan 8.290 nan 0.000 0.551 86 E N 3.463 123.628 120.200 -0.058 0.000 2.238 86 E HA 0.351 4.698 4.350 -0.005 0.000 0.264 86 E C 0.929 177.472 176.600 -0.095 0.000 1.136 86 E CA 0.862 57.220 56.400 -0.070 0.000 0.929 86 E CB 0.349 30.018 29.700 -0.051 0.000 1.010 86 E HN 0.743 nan 8.360 nan 0.000 0.440 87 T N 0.156 114.635 114.554 -0.124 0.000 2.910 87 T HA 0.126 4.473 4.350 -0.005 0.000 0.293 87 T C 1.294 175.870 174.700 -0.207 0.000 1.015 87 T CA -0.866 61.133 62.100 -0.167 0.000 1.094 87 T CB 1.149 69.903 68.868 -0.190 0.000 0.968 87 T HN 0.265 nan 8.240 nan 0.000 0.521 88 L N 2.432 123.510 121.223 -0.242 0.000 2.129 88 L HA -0.017 4.320 4.340 -0.005 0.000 0.212 88 L C 2.655 179.348 176.870 -0.295 0.000 1.087 88 L CA 2.336 57.013 54.840 -0.271 0.000 0.757 88 L CB -1.462 40.392 42.059 -0.341 0.000 0.896 88 L HN 0.966 nan 8.230 nan 0.000 0.434 89 A N -0.843 121.685 122.820 -0.486 0.000 1.865 89 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 89 A C 2.016 179.260 177.584 -0.567 0.000 1.191 89 A CA 2.064 53.520 52.037 -0.969 0.000 0.623 89 A CB -0.968 17.128 19.000 -1.506 0.000 0.826 89 A HN 0.496 nan 8.150 nan 0.000 0.444 90 D N -1.025 119.164 120.400 -0.352 0.000 2.219 90 D HA -0.047 4.590 4.640 -0.005 0.000 0.205 90 D C 1.922 178.155 176.300 -0.113 0.000 0.970 90 D CA 1.611 55.498 54.000 -0.189 0.000 0.851 90 D CB -0.226 40.492 40.800 -0.137 0.000 0.943 90 D HN 0.446 nan 8.370 nan 0.000 0.488 91 T N 0.192 114.687 114.554 -0.098 0.000 2.942 91 T HA -0.015 4.332 4.350 -0.005 0.000 0.265 91 T C 1.760 176.463 174.700 0.005 0.000 1.062 91 T CA 0.355 62.446 62.100 -0.015 0.000 1.139 91 T CB 0.238 69.135 68.868 0.049 0.000 0.883 91 T HN 0.081 nan 8.240 nan 0.000 0.468 92 I N 1.525 122.088 120.570 -0.012 0.000 2.339 92 I HA 0.008 4.175 4.170 -0.005 0.000 0.245 92 I C 2.553 178.677 176.117 0.012 0.000 1.096 92 I CA 0.832 62.153 61.300 0.034 0.000 1.408 92 I CB -1.439 36.609 38.000 0.079 0.000 1.092 92 I HN 0.146 nan 8.210 nan 0.000 0.423 93 S N 1.036 116.751 115.700 0.026 0.000 2.407 93 S HA -0.157 4.310 4.470 -0.005 0.000 0.235 93 S C 2.189 176.757 174.600 -0.052 0.000 1.036 93 S CA 1.360 59.581 58.200 0.034 0.000 1.013 93 S CB -0.454 62.775 63.200 0.048 0.000 0.820 93 S HN 0.266 nan 8.310 nan 0.000 0.476 94 V N 1.437 121.285 119.914 -0.110 0.000 2.379 94 V HA -0.008 4.109 4.120 -0.005 0.000 0.243 94 V C 2.002 177.825 176.094 -0.452 0.000 1.035 94 V CA 1.207 63.368 62.300 -0.232 0.000 1.035 94 V CB -0.519 31.198 31.823 -0.177 0.000 0.673 94 V HN 0.434 nan 8.190 nan 0.000 0.457 95 I N 0.509 120.883 120.570 -0.327 0.000 2.454 95 I HA -0.192 3.976 4.170 -0.005 0.000 0.254 95 I C 2.433 178.434 176.117 -0.192 0.000 1.156 95 I CA 1.230 62.330 61.300 -0.334 0.000 1.433 95 I CB -0.358 37.614 38.000 -0.048 0.000 1.082 95 I HN 0.264 nan 8.210 nan 0.000 0.432 96 S N -0.215 115.426 115.700 -0.098 0.000 2.400 96 S HA -0.194 4.273 4.470 -0.005 0.000 0.232 96 S C 1.998 176.584 174.600 -0.022 0.000 1.025 96 S CA 1.702 59.887 58.200 -0.026 0.000 0.993 96 S CB -0.471 62.732 63.200 0.005 0.000 0.808 96 S HN 0.426 nan 8.310 nan 0.000 0.478 97 T N 0.644 115.146 114.554 -0.086 0.000 3.025 97 T HA -0.025 4.323 4.350 -0.005 0.000 0.270 97 T C 0.765 175.560 174.700 0.160 0.000 1.126 97 T CA 0.983 63.076 62.100 -0.012 0.000 1.105 97 T CB -0.190 68.628 68.868 -0.084 0.000 0.884 97 T HN 0.474 nan 8.240 nan 0.000 0.522 98 Y N -0.411 119.911 120.300 0.037 0.000 2.609 98 Y HA 0.393 4.940 4.550 -0.005 0.000 0.281 98 Y C 0.997 176.915 175.900 0.029 0.000 1.132 98 Y CA -1.057 57.062 58.100 0.033 0.000 1.264 98 Y CB -0.231 38.252 38.460 0.037 0.000 1.325 98 Y HN 0.050 nan 8.280 nan 0.000 0.514 99 V N -2.611 117.419 119.914 0.193 0.000 3.155 99 V HA 0.542 4.659 4.120 -0.005 0.000 0.313 99 V C 0.177 176.317 176.094 0.078 0.000 1.162 99 V CA -0.769 61.605 62.300 0.123 0.000 1.048 99 V CB 2.148 34.035 31.823 0.107 0.000 1.092 99 V HN -0.096 nan 8.190 nan 0.000 0.447 100 D N 0.688 121.124 120.400 0.060 0.000 2.301 100 D HA 0.481 5.118 4.640 -0.005 0.000 0.206 100 D C 0.612 176.930 176.300 0.031 0.000 0.979 100 D CA 1.614 55.641 54.000 0.045 0.000 0.874 100 D CB 0.984 41.813 40.800 0.047 0.000 0.968 100 D HN 0.977 nan 8.370 nan 0.000 0.510 101 A N 0.058 122.893 122.820 0.025 0.000 2.606 101 A HA 0.671 4.988 4.320 -0.005 0.000 0.293 101 A C -1.519 176.061 177.584 -0.007 0.000 1.082 101 A CA -0.589 51.457 52.037 0.015 0.000 0.685 101 A CB 1.354 20.362 19.000 0.013 0.000 1.284 101 A HN 0.006 nan 8.150 nan 0.000 0.408 102 I N 1.829 122.388 120.570 -0.019 0.000 2.439 102 I HA 0.338 4.506 4.170 -0.005 0.000 0.283 102 I C -0.797 175.246 176.117 -0.123 0.000 1.023 102 I CA -0.775 60.490 61.300 -0.059 0.000 1.100 102 I CB 1.758 39.746 38.000 -0.021 0.000 1.238 102 I HN 0.345 nan 8.210 nan 0.000 0.445 103 V N 7.808 127.587 119.914 -0.225 0.000 2.509 103 V HA 0.521 4.638 4.120 -0.005 0.000 0.284 103 V C 0.079 175.907 176.094 -0.444 0.000 1.047 103 V CA -0.316 61.748 62.300 -0.393 0.000 0.952 103 V CB 1.477 32.898 31.823 -0.669 0.000 0.988 103 V HN 0.775 nan 8.190 nan 0.000 0.469 104 M N 4.289 123.637 119.600 -0.421 0.000 2.322 104 M HA 0.664 5.141 4.480 -0.005 0.000 0.285 104 M C -1.071 175.019 176.300 -0.350 0.000 1.119 104 M CA -0.711 54.344 55.300 -0.407 0.000 0.953 104 M CB 2.089 34.636 32.600 -0.088 0.000 1.701 104 M HN 0.468 nan 8.290 nan 0.000 0.479 105 R N 1.816 122.015 120.500 -0.501 0.000 2.445 105 R HA 0.668 5.005 4.340 -0.005 0.000 0.308 105 R C -1.904 174.448 176.300 0.087 0.000 0.961 105 R CA -0.384 55.570 56.100 -0.243 0.000 0.862 105 R CB 1.345 31.445 30.300 -0.332 0.000 1.144 105 R HN 0.988 nan 8.270 nan 0.000 0.447 106 H N 3.885 122.963 119.070 0.013 0.000 2.974 106 H HA 0.322 4.875 4.556 -0.005 0.000 0.366 106 H C -2.072 173.261 175.328 0.009 0.000 1.155 106 H CA -1.888 54.196 56.048 0.060 0.000 1.186 106 H CB 2.640 32.400 29.762 -0.003 0.000 1.799 106 H HN 0.421 nan 8.280 nan 0.000 0.541 107 P HA -0.010 nan 4.420 nan 0.000 0.253 107 P C -0.714 176.640 177.300 0.091 0.000 1.281 107 P CA 0.503 63.599 63.100 -0.007 0.000 0.792 107 P CB 0.385 32.028 31.700 -0.096 0.000 1.193 108 Q N 0.247 120.213 119.800 0.276 0.000 2.356 108 Q HA 0.275 4.612 4.340 -0.005 0.000 0.270 108 Q C -0.735 175.307 176.000 0.069 0.000 1.058 108 Q CA -0.784 55.106 55.803 0.145 0.000 0.802 108 Q CB 1.945 30.774 28.738 0.151 0.000 1.303 108 Q HN -0.041 nan 8.270 nan 0.000 0.444 109 E N 0.408 120.628 120.200 0.034 0.000 2.415 109 E HA 0.270 4.617 4.350 -0.005 0.000 0.260 109 E C 0.759 177.351 176.600 -0.013 0.000 1.016 109 E CA 1.185 57.595 56.400 0.018 0.000 0.924 109 E CB 0.368 30.079 29.700 0.019 0.000 0.961 109 E HN 0.865 nan 8.360 nan 0.000 0.459 110 G N 2.214 111.000 108.800 -0.024 0.000 2.159 110 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.227 110 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.227 110 G C 1.000 175.843 174.900 -0.096 0.000 0.986 110 G CA 0.249 45.321 45.100 -0.046 0.000 0.651 110 G HN 0.646 nan 8.290 nan 0.000 0.523 111 A N 0.188 122.917 122.820 -0.152 0.000 1.969 111 A HA 0.480 4.797 4.320 -0.005 0.000 0.218 111 A C 2.749 180.208 177.584 -0.208 0.000 1.169 111 A CA 2.389 54.242 52.037 -0.306 0.000 0.635 111 A CB -0.648 17.983 19.000 -0.615 0.000 0.810 111 A HN 1.747 nan 8.150 nan 0.000 0.445 112 A N -0.355 122.391 122.820 -0.123 0.000 1.930 112 A HA -0.090 4.228 4.320 -0.005 0.000 0.217 112 A C 2.174 179.689 177.584 -0.115 0.000 1.175 112 A CA 1.881 53.859 52.037 -0.097 0.000 0.627 112 A CB -0.367 18.601 19.000 -0.054 0.000 0.815 112 A HN 0.429 nan 8.150 nan 0.000 0.443 113 R N -0.276 120.170 120.500 -0.089 0.000 2.075 113 R HA 0.010 4.347 4.340 -0.005 0.000 0.232 113 R C 1.994 178.248 176.300 -0.076 0.000 1.126 113 R CA 1.487 57.536 56.100 -0.086 0.000 0.963 113 R CB -0.775 29.494 30.300 -0.051 0.000 0.858 113 R HN 0.519 nan 8.270 nan 0.000 0.435 114 L N -0.113 121.080 121.223 -0.050 0.000 2.012 114 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 114 L C 2.150 179.084 176.870 0.107 0.000 1.073 114 L CA 2.031 56.891 54.840 0.033 0.000 0.748 114 L CB -0.612 41.454 42.059 0.012 0.000 0.891 114 L HN 0.285 nan 8.230 nan 0.000 0.431 115 A N -1.031 121.800 122.820 0.018 0.000 1.927 115 A HA -0.300 4.017 4.320 -0.005 0.000 0.220 115 A C 2.288 179.865 177.584 -0.012 0.000 1.185 115 A CA 2.559 54.621 52.037 0.042 0.000 0.639 115 A CB -1.410 17.563 19.000 -0.044 0.000 0.820 115 A HN 0.544 nan 8.150 nan 0.000 0.451 116 T N 0.100 114.538 114.554 -0.192 0.000 2.721 116 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 116 T C 1.558 176.164 174.700 -0.157 0.000 1.038 116 T CA 1.936 63.825 62.100 -0.352 0.000 1.145 116 T CB -0.378 68.220 68.868 -0.450 0.000 0.858 116 T HN 0.745 nan 8.240 nan 0.000 0.459 117 E N -0.729 119.341 120.200 -0.217 0.000 2.427 117 E HA 0.023 4.370 4.350 -0.005 0.000 0.196 117 E C 0.886 176.981 176.600 -0.843 0.000 1.028 117 E CA 0.598 56.713 56.400 -0.475 0.000 0.864 117 E CB 0.045 29.396 29.700 -0.582 0.000 0.813 117 E HN 0.581 nan 8.360 nan 0.000 0.514 118 F N -0.421 119.503 119.950 -0.043 0.000 2.746 118 F HA 0.084 4.608 4.527 -0.005 0.000 0.320 118 F C 1.989 177.775 175.800 -0.024 0.000 1.097 118 F CA -0.077 57.902 58.000 -0.034 0.000 1.195 118 F CB 0.634 39.606 39.000 -0.047 0.000 1.056 118 F HN -0.085 nan 8.300 nan 0.000 0.562 119 S N -0.689 115.052 115.700 0.069 0.000 2.607 119 S HA 0.366 4.833 4.470 -0.005 0.000 0.224 119 S C 1.727 176.363 174.600 0.060 0.000 0.969 119 S CA 0.398 58.641 58.200 0.072 0.000 0.927 119 S CB -0.719 62.529 63.200 0.080 0.000 0.772 119 S HN 0.556 nan 8.310 nan 0.000 0.533 120 G N 2.986 111.805 108.800 0.033 0.000 2.602 120 G HA2 -0.418 3.540 3.960 -0.005 0.000 0.310 120 G HA3 -0.418 3.540 3.960 -0.005 0.000 0.310 120 G C 0.551 175.461 174.900 0.017 0.000 1.183 120 G CA 0.579 45.687 45.100 0.013 0.000 0.979 120 G HN 0.495 nan 8.290 nan 0.000 0.545 121 N N 0.218 118.921 118.700 0.005 0.000 2.353 121 N HA 0.284 5.021 4.740 -0.005 0.000 0.185 121 N C 0.683 176.179 175.510 -0.023 0.000 1.098 121 N CA 0.589 53.625 53.050 -0.024 0.000 0.872 121 N CB 0.376 38.844 38.487 -0.031 0.000 0.970 121 N HN 0.439 nan 8.380 nan 0.000 0.467 122 V N 3.066 122.996 119.914 0.027 0.000 2.521 122 V HA 0.136 4.253 4.120 -0.005 0.000 0.286 122 V C -2.046 174.109 176.094 0.102 0.000 1.034 122 V CA -1.166 61.158 62.300 0.039 0.000 1.045 122 V CB 0.911 32.762 31.823 0.047 0.000 0.974 122 V HN 0.047 nan 8.190 nan 0.000 0.480 123 P HA 0.262 nan 4.420 nan 0.000 0.275 123 P C -0.782 176.637 177.300 0.200 0.000 1.227 123 P CA 0.021 63.213 63.100 0.153 0.000 0.781 123 P CB 1.160 32.856 31.700 -0.006 0.000 0.906 124 V N 4.429 124.521 119.914 0.295 0.000 2.628 124 V HA 0.657 4.774 4.120 -0.005 0.000 0.306 124 V C -1.532 174.597 176.094 0.058 0.000 1.045 124 V CA -0.866 61.467 62.300 0.055 0.000 0.905 124 V CB 1.354 33.125 31.823 -0.088 0.000 0.997 124 V HN 0.196 nan 8.190 nan 0.000 0.436 125 L N 4.794 126.023 121.223 0.009 0.000 2.385 125 L HA 0.560 4.897 4.340 -0.005 0.000 0.273 125 L C -0.210 176.665 176.870 0.008 0.000 0.990 125 L CA -0.391 54.477 54.840 0.046 0.000 0.821 125 L CB 1.754 43.863 42.059 0.085 0.000 1.279 125 L HN 0.710 nan 8.230 nan 0.000 0.412 126 N N 1.716 120.463 118.700 0.078 0.000 2.401 126 N HA 0.396 5.133 4.740 -0.005 0.000 0.255 126 N C 0.357 175.988 175.510 0.201 0.000 1.110 126 N CA 0.092 53.194 53.050 0.085 0.000 0.949 126 N CB 1.752 40.296 38.487 0.095 0.000 1.110 126 N HN 0.747 nan 8.380 nan 0.000 0.490 127 A N 2.216 125.105 122.820 0.115 0.000 2.308 127 A HA 0.513 4.830 4.320 -0.005 0.000 0.217 127 A C 0.663 178.343 177.584 0.159 0.000 1.216 127 A CA 0.406 52.618 52.037 0.292 0.000 0.864 127 A CB -0.400 18.623 19.000 0.038 0.000 0.902 127 A HN 0.779 nan 8.150 nan 0.000 0.499 128 G N 0.622 109.455 108.800 0.054 0.000 2.249 128 G HA2 0.403 4.360 3.960 -0.005 0.000 0.252 128 G HA3 0.403 4.360 3.960 -0.005 0.000 0.252 128 G C -2.002 172.897 174.900 -0.002 0.000 1.697 128 G CA -0.190 44.860 45.100 -0.085 0.000 0.916 128 G HN 0.427 nan 8.290 nan 0.000 0.725 129 D N 1.298 121.718 120.400 0.034 0.000 2.358 129 D HA 0.604 5.241 4.640 -0.005 0.000 0.253 129 D C 1.104 177.434 176.300 0.050 0.000 1.288 129 D CA 0.560 54.589 54.000 0.049 0.000 0.950 129 D CB 0.695 41.516 40.800 0.034 0.000 1.197 129 D HN 1.882 nan 8.370 nan 0.000 0.550 130 G N 2.793 111.623 108.800 0.050 0.000 2.611 130 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.301 130 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.301 130 G C 0.795 175.718 174.900 0.039 0.000 1.233 130 G CA 0.837 45.962 45.100 0.041 0.000 0.993 130 G HN 1.261 nan 8.290 nan 0.000 0.553 131 S N 0.640 116.370 115.700 0.052 0.000 2.597 131 S HA 0.241 4.708 4.470 -0.005 0.000 0.224 131 S C 1.302 175.965 174.600 0.104 0.000 0.955 131 S CA 1.010 59.255 58.200 0.074 0.000 0.933 131 S CB 0.450 63.702 63.200 0.087 0.000 0.788 131 S HN 0.830 nan 8.310 nan 0.000 0.488 132 N N 1.688 120.441 118.700 0.088 0.000 2.288 132 N HA 0.079 4.816 4.740 -0.005 0.000 0.199 132 N C 0.117 175.701 175.510 0.125 0.000 1.043 132 N CA 1.117 54.227 53.050 0.101 0.000 0.947 132 N CB 0.060 38.586 38.487 0.065 0.000 1.140 132 N HN 0.239 nan 8.380 nan 0.000 0.490 133 Q N -0.843 119.028 119.800 0.118 0.000 2.433 133 Q HA 0.262 4.599 4.340 -0.005 0.000 0.279 133 Q C -1.236 174.896 176.000 0.220 0.000 1.105 133 Q CA -0.462 55.431 55.803 0.151 0.000 0.815 133 Q CB 1.734 30.545 28.738 0.121 0.000 1.403 133 Q HN 0.504 nan 8.270 nan 0.000 0.435 134 H N 1.156 120.285 119.070 0.099 0.000 2.562 134 H HA 0.294 4.847 4.556 -0.005 0.000 0.230 134 H C -2.185 173.211 175.328 0.114 0.000 1.415 134 H CA -2.048 54.069 56.048 0.114 0.000 1.454 134 H CB 0.645 30.477 29.762 0.118 0.000 1.716 134 H HN 0.238 nan 8.280 nan 0.000 0.538 135 P HA -0.156 nan 4.420 nan 0.000 0.215 135 P C 1.623 178.931 177.300 0.013 0.000 1.153 135 P CA 2.200 65.345 63.100 0.075 0.000 0.853 135 P CB 0.192 31.953 31.700 0.102 0.000 0.788 136 T N -2.493 112.064 114.554 0.006 0.000 2.803 136 T HA -0.247 4.100 4.350 -0.005 0.000 0.269 136 T C 1.960 176.552 174.700 -0.181 0.000 1.052 136 T CA 1.496 63.547 62.100 -0.081 0.000 1.136 136 T CB -0.902 67.937 68.868 -0.049 0.000 0.864 136 T HN 0.093 nan 8.240 nan 0.000 0.467 137 Q N 1.423 121.014 119.800 -0.349 0.000 2.062 137 Q HA -0.013 4.324 4.340 -0.005 0.000 0.196 137 Q C 2.355 178.312 176.000 -0.072 0.000 0.967 137 Q CA 1.960 57.589 55.803 -0.290 0.000 0.832 137 Q CB -0.953 27.464 28.738 -0.535 0.000 0.899 137 Q HN 0.543 nan 8.270 nan 0.000 0.442 138 T N 1.221 115.747 114.554 -0.046 0.000 2.788 138 T HA -0.100 4.247 4.350 -0.005 0.000 0.268 138 T C 1.713 176.443 174.700 0.050 0.000 1.044 138 T CA 1.353 63.466 62.100 0.022 0.000 1.139 138 T CB -0.250 68.637 68.868 0.033 0.000 0.867 138 T HN 0.200 nan 8.240 nan 0.000 0.454 139 L N 0.832 122.077 121.223 0.037 0.000 1.994 139 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 139 L C 2.490 179.420 176.870 0.099 0.000 1.071 139 L CA 1.210 56.086 54.840 0.061 0.000 0.745 139 L CB -0.770 41.304 42.059 0.025 0.000 0.892 139 L HN 0.313 nan 8.230 nan 0.000 0.431 140 L N -2.405 118.861 121.223 0.071 0.000 2.191 140 L HA -0.129 4.208 4.340 -0.005 0.000 0.212 140 L C 1.790 178.790 176.870 0.217 0.000 1.103 140 L CA 1.685 56.615 54.840 0.150 0.000 0.769 140 L CB -0.806 41.300 42.059 0.077 0.000 0.908 140 L HN 0.136 nan 8.230 nan 0.000 0.438 141 D N 0.467 120.970 120.400 0.171 0.000 2.149 141 D HA -0.070 4.568 4.640 -0.005 0.000 0.201 141 D C 2.351 178.748 176.300 0.161 0.000 0.972 141 D CA 1.517 55.637 54.000 0.199 0.000 0.835 141 D CB -0.076 40.830 40.800 0.177 0.000 0.966 141 D HN 0.440 nan 8.370 nan 0.000 0.476 142 L N 0.009 121.313 121.223 0.136 0.000 2.027 142 L HA -0.117 4.220 4.340 -0.005 0.000 0.206 142 L C 2.457 179.414 176.870 0.146 0.000 1.074 142 L CA 0.798 55.697 54.840 0.099 0.000 0.745 142 L CB -0.429 41.689 42.059 0.099 0.000 0.898 142 L HN -0.033 nan 8.230 nan 0.000 0.433 143 F N 0.582 120.563 119.950 0.052 0.000 2.091 143 F HA -0.319 4.206 4.527 -0.004 0.000 0.299 143 F C 2.485 178.338 175.800 0.088 0.000 1.103 143 F CA 1.997 60.038 58.000 0.068 0.000 1.228 143 F CB -0.059 39.001 39.000 0.101 0.000 0.984 143 F HN -0.011 nan 8.300 nan 0.000 0.477 144 T N 1.093 115.699 114.554 0.086 0.000 2.821 144 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 144 T C 1.897 176.581 174.700 -0.025 0.000 1.046 144 T CA 1.654 63.785 62.100 0.052 0.000 1.139 144 T CB -0.316 68.698 68.868 0.244 0.000 0.871 144 T HN 0.239 nan 8.240 nan 0.000 0.454 145 I N 0.785 121.355 120.570 0.000 0.000 2.163 145 I HA -0.185 3.982 4.170 -0.005 0.000 0.240 145 I C 2.834 178.879 176.117 -0.121 0.000 1.081 145 I CA 1.290 62.560 61.300 -0.050 0.000 1.353 145 I CB -0.454 37.530 38.000 -0.027 0.000 1.054 145 I HN 0.238 nan 8.210 nan 0.000 0.407 146 Q N 0.879 120.606 119.800 -0.122 0.000 2.029 146 Q HA -0.348 3.989 4.340 -0.005 0.000 0.209 146 Q C 2.322 178.206 176.000 -0.193 0.000 0.999 146 Q CA 2.375 58.092 55.803 -0.144 0.000 0.857 146 Q CB -0.242 28.443 28.738 -0.087 0.000 0.926 146 Q HN 0.466 nan 8.270 nan 0.000 0.415 147 Q N -0.698 118.922 119.800 -0.299 0.000 2.181 147 Q HA -0.170 4.167 4.340 -0.005 0.000 0.205 147 Q C 1.749 177.598 176.000 -0.252 0.000 0.980 147 Q CA 2.004 57.608 55.803 -0.333 0.000 0.862 147 Q CB 0.001 28.407 28.738 -0.554 0.000 0.905 147 Q HN 0.630 nan 8.270 nan 0.000 0.429 148 T N -2.544 111.845 114.554 -0.275 0.000 3.009 148 T HA 0.052 4.399 4.350 -0.005 0.000 0.258 148 T C 1.278 175.823 174.700 -0.259 0.000 1.063 148 T CA 0.512 62.398 62.100 -0.356 0.000 1.139 148 T CB 0.144 68.690 68.868 -0.536 0.000 0.890 148 T HN 0.170 nan 8.240 nan 0.000 0.471 149 E N 0.927 121.007 120.200 -0.200 0.000 2.431 149 E HA 0.282 4.629 4.350 -0.005 0.000 0.200 149 E C 1.770 178.288 176.600 -0.137 0.000 0.995 149 E CA 0.644 56.948 56.400 -0.160 0.000 0.915 149 E CB 0.082 29.696 29.700 -0.143 0.000 0.930 149 E HN 0.659 nan 8.360 nan 0.000 0.496 150 G N 2.442 111.160 108.800 -0.137 0.000 2.179 150 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 150 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 150 G C 0.372 175.212 174.900 -0.100 0.000 0.977 150 G CA 0.743 45.777 45.100 -0.110 0.000 0.641 150 G HN 0.382 nan 8.290 nan 0.000 0.533 151 R N -2.062 118.365 120.500 -0.122 0.000 2.752 151 R HA 0.680 5.017 4.340 -0.005 0.000 0.277 151 R C -0.272 175.911 176.300 -0.195 0.000 1.024 151 R CA -0.973 55.047 56.100 -0.133 0.000 0.866 151 R CB 0.229 30.466 30.300 -0.105 0.000 1.278 151 R HN 0.205 nan 8.270 nan 0.000 0.473 152 L N -0.211 120.838 121.223 -0.289 0.000 3.184 152 L HA 0.415 4.752 4.340 -0.005 0.000 0.283 152 L C -0.963 175.692 176.870 -0.359 0.000 1.218 152 L CA -0.058 54.491 54.840 -0.485 0.000 1.028 152 L CB 0.576 41.974 42.059 -1.101 0.000 1.400 152 L HN 0.621 nan 8.230 nan 0.000 0.591 153 D N -0.547 119.761 120.400 -0.153 0.000 2.527 153 D HA 0.331 4.968 4.640 -0.005 0.000 0.233 153 D C -0.036 176.228 176.300 -0.059 0.000 1.063 153 D CA -0.541 53.450 54.000 -0.015 0.000 0.880 153 D CB 0.921 41.761 40.800 0.067 0.000 1.457 153 D HN -0.079 nan 8.370 nan 0.000 0.475 154 N N 0.505 119.173 118.700 -0.052 0.000 2.735 154 N HA -0.187 4.550 4.740 -0.005 0.000 0.248 154 N C -0.967 174.462 175.510 -0.136 0.000 1.083 154 N CA 0.497 53.498 53.050 -0.082 0.000 0.703 154 N CB -0.880 37.566 38.487 -0.068 0.000 1.005 154 N HN 0.398 nan 8.380 nan 0.000 0.550 155 L N 0.228 121.362 121.223 -0.149 0.000 2.352 155 L HA 0.380 4.717 4.340 -0.005 0.000 0.269 155 L C 0.424 177.235 176.870 -0.098 0.000 1.034 155 L CA -0.657 54.087 54.840 -0.160 0.000 0.806 155 L CB 0.925 42.897 42.059 -0.144 0.000 1.244 155 L HN 0.052 nan 8.230 nan 0.000 0.447 156 H N 1.326 120.283 119.070 -0.189 0.000 2.691 156 H HA 0.420 4.973 4.556 -0.005 0.000 0.281 156 H C -0.984 174.260 175.328 -0.141 0.000 1.121 156 H CA -0.552 55.373 56.048 -0.205 0.000 1.254 156 H CB 1.103 30.876 29.762 0.017 0.000 1.390 156 H HN 0.074 nan 8.280 nan 0.000 0.491 157 V N 2.367 122.186 119.914 -0.158 0.000 2.417 157 V HA 0.620 4.737 4.120 -0.005 0.000 0.291 157 V C 0.338 176.492 176.094 0.101 0.000 1.024 157 V CA -0.923 61.388 62.300 0.019 0.000 0.861 157 V CB 1.506 33.357 31.823 0.047 0.000 0.985 157 V HN 0.844 nan 8.190 nan 0.000 0.436 158 A N 5.738 128.693 122.820 0.225 0.000 2.292 158 A HA 0.861 5.178 4.320 -0.005 0.000 0.319 158 A C -0.559 177.191 177.584 0.276 0.000 1.206 158 A CA -0.533 51.672 52.037 0.279 0.000 0.835 158 A CB 0.903 20.045 19.000 0.237 0.000 1.164 158 A HN 0.823 nan 8.150 nan 0.000 0.505 159 M N 3.694 123.490 119.600 0.326 0.000 2.114 159 M HA 0.513 4.990 4.480 -0.005 0.000 0.332 159 M C -1.247 175.253 176.300 0.333 0.000 1.014 159 M CA -0.057 55.460 55.300 0.363 0.000 0.956 159 M CB 1.283 34.154 32.600 0.452 0.000 1.551 159 M HN 0.408 nan 8.290 nan 0.000 0.427 160 V N 4.377 124.447 119.914 0.260 0.000 2.769 160 V HA 1.018 5.135 4.120 -0.005 0.000 0.312 160 V C 0.502 176.691 176.094 0.157 0.000 1.061 160 V CA 0.081 62.519 62.300 0.229 0.000 0.931 160 V CB 1.074 33.022 31.823 0.209 0.000 1.010 160 V HN 1.066 nan 8.190 nan 0.000 0.433 161 G N 3.136 112.020 108.800 0.140 0.000 2.460 161 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.207 161 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.207 161 G C -0.506 174.406 174.900 0.020 0.000 1.170 161 G CA 0.046 45.175 45.100 0.048 0.000 1.151 161 G HN 0.812 nan 8.290 nan 0.000 0.575 162 D N 1.989 122.406 120.400 0.028 0.000 2.545 162 D HA 0.361 4.998 4.640 -0.005 0.000 0.227 162 D C 1.973 178.285 176.300 0.020 0.000 1.150 162 D CA -0.079 53.942 54.000 0.036 0.000 1.046 162 D CB -0.520 40.333 40.800 0.088 0.000 1.098 162 D HN 0.414 nan 8.370 nan 0.000 0.502 163 L N 1.751 122.971 121.223 -0.005 0.000 2.291 163 L HA -0.042 4.295 4.340 -0.005 0.000 0.214 163 L C 2.338 179.198 176.870 -0.015 0.000 1.120 163 L CA 0.538 55.368 54.840 -0.017 0.000 0.799 163 L CB -0.148 41.869 42.059 -0.070 0.000 0.925 163 L HN 0.266 nan 8.230 nan 0.000 0.446 164 K N -0.155 120.174 120.400 -0.118 0.000 2.116 164 K HA -0.129 4.189 4.320 -0.005 0.000 0.203 164 K C 1.513 178.014 176.600 -0.164 0.000 1.052 164 K CA 1.308 57.448 56.287 -0.245 0.000 0.952 164 K CB 0.164 32.309 32.500 -0.590 0.000 0.729 164 K HN 0.188 nan 8.250 nan 0.000 0.446 165 Y N -0.694 119.625 120.300 0.032 0.000 2.445 165 Y HA 0.283 4.830 4.550 -0.005 0.000 0.247 165 Y C 0.891 176.689 175.900 -0.170 0.000 1.129 165 Y CA -0.380 57.703 58.100 -0.029 0.000 1.251 165 Y CB 0.425 38.884 38.460 -0.002 0.000 1.176 165 Y HN -0.061 nan 8.280 nan 0.000 0.522 166 G N 1.359 110.110 108.800 -0.081 0.000 2.404 166 G HA2 0.018 3.975 3.960 -0.005 0.000 0.289 166 G HA3 0.018 3.975 3.960 -0.005 0.000 0.289 166 G C 1.162 175.838 174.900 -0.373 0.000 1.074 166 G CA -0.284 44.741 45.100 -0.126 0.000 1.210 166 G HN 0.312 nan 8.290 nan 0.000 0.434 167 R N 1.555 121.933 120.500 -0.203 0.000 2.159 167 R HA -0.245 4.092 4.340 -0.005 0.000 0.252 167 R C 2.782 179.072 176.300 -0.016 0.000 1.144 167 R CA 2.635 58.675 56.100 -0.101 0.000 0.961 167 R CB -0.455 29.878 30.300 0.055 0.000 0.877 167 R HN 0.640 nan 8.270 nan 0.000 0.444 168 T N -1.572 113.020 114.554 0.062 0.000 2.777 168 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 168 T C 1.991 176.743 174.700 0.087 0.000 1.040 168 T CA 1.494 63.678 62.100 0.140 0.000 1.141 168 T CB -0.827 68.205 68.868 0.273 0.000 0.868 168 T HN 0.262 nan 8.240 nan 0.000 0.444 169 V N -0.250 119.712 119.914 0.081 0.000 2.626 169 V HA -0.101 4.016 4.120 -0.005 0.000 0.252 169 V C 2.456 178.590 176.094 0.066 0.000 1.067 169 V CA 1.535 63.868 62.300 0.055 0.000 1.081 169 V CB -1.236 30.652 31.823 0.108 0.000 0.686 169 V HN 0.411 nan 8.190 nan 0.000 0.468 170 H N 1.348 120.386 119.070 -0.053 0.000 2.299 170 H HA 0.060 4.613 4.556 -0.005 0.000 0.302 170 H C 2.702 177.987 175.328 -0.072 0.000 1.078 170 H CA 1.778 57.766 56.048 -0.100 0.000 1.323 170 H CB -0.820 28.925 29.762 -0.029 0.000 1.381 170 H HN 0.509 nan 8.280 nan 0.000 0.498 171 S N 0.581 116.356 115.700 0.125 0.000 2.356 171 S HA -0.103 4.364 4.470 -0.005 0.000 0.223 171 S C 2.279 176.889 174.600 0.017 0.000 1.032 171 S CA 0.885 59.130 58.200 0.074 0.000 1.005 171 S CB -0.425 62.829 63.200 0.090 0.000 0.867 171 S HN 0.124 nan 8.310 nan 0.000 0.449 172 L N 1.831 123.031 121.223 -0.039 0.000 2.042 172 L HA -0.126 4.212 4.340 -0.005 0.000 0.210 172 L C 2.350 179.188 176.870 -0.054 0.000 1.076 172 L CA 1.782 56.568 54.840 -0.089 0.000 0.749 172 L CB -1.275 40.608 42.059 -0.293 0.000 0.893 172 L HN 0.256 nan 8.230 nan 0.000 0.432 173 T N -1.166 113.316 114.554 -0.120 0.000 2.720 173 T HA -0.239 4.108 4.350 -0.005 0.000 0.268 173 T C 1.825 176.454 174.700 -0.119 0.000 1.037 173 T CA 1.647 63.600 62.100 -0.245 0.000 1.144 173 T CB -0.191 68.480 68.868 -0.329 0.000 0.864 173 T HN 0.455 nan 8.240 nan 0.000 0.444 174 Q N 0.392 120.160 119.800 -0.053 0.000 2.050 174 Q HA -0.037 4.300 4.340 -0.005 0.000 0.202 174 Q C 2.789 178.825 176.000 0.060 0.000 0.980 174 Q CA 1.436 57.238 55.803 -0.000 0.000 0.840 174 Q CB -0.320 28.431 28.738 0.022 0.000 0.898 174 Q HN 0.571 nan 8.270 nan 0.000 0.424 175 A N 0.801 123.674 122.820 0.089 0.000 1.877 175 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 175 A C 2.017 179.777 177.584 0.293 0.000 1.186 175 A CA 1.118 53.254 52.037 0.164 0.000 0.620 175 A CB -0.663 18.433 19.000 0.160 0.000 0.822 175 A HN 0.300 nan 8.150 nan 0.000 0.443 176 L N -0.970 120.420 121.223 0.279 0.000 2.291 176 L HA -0.075 4.262 4.340 -0.005 0.000 0.214 176 L C 2.641 179.777 176.870 0.444 0.000 1.120 176 L CA 0.714 55.797 54.840 0.404 0.000 0.799 176 L CB -0.290 42.010 42.059 0.401 0.000 0.925 176 L HN 0.436 nan 8.230 nan 0.000 0.446 177 A N -0.575 122.433 122.820 0.313 0.000 2.238 177 A HA -0.034 4.283 4.320 -0.005 0.000 0.208 177 A C 1.822 179.488 177.584 0.137 0.000 1.177 177 A CA 0.428 52.619 52.037 0.256 0.000 0.804 177 A CB -0.225 18.871 19.000 0.160 0.000 0.823 177 A HN 0.268 nan 8.150 nan 0.000 0.482 178 K N -0.981 119.472 120.400 0.088 0.000 2.404 178 K HA 0.249 4.566 4.320 -0.005 0.000 0.194 178 K C -0.970 175.414 176.600 -0.361 0.000 1.023 178 K CA 0.093 56.306 56.287 -0.124 0.000 1.094 178 K CB 0.131 32.518 32.500 -0.188 0.000 0.841 178 K HN 0.474 nan 8.250 nan 0.000 0.523 179 F N 0.423 120.411 119.950 0.064 0.000 2.579 179 F HA 0.244 4.768 4.527 -0.005 0.000 0.324 179 F C -0.229 175.592 175.800 0.034 0.000 1.058 179 F CA -1.346 56.679 58.000 0.043 0.000 0.944 179 F CB 1.426 40.447 39.000 0.035 0.000 1.245 179 F HN -0.139 nan 8.300 nan 0.000 0.477 180 D N -0.320 120.198 120.400 0.197 0.000 2.175 180 D HA 0.507 5.144 4.640 -0.005 0.000 0.248 180 D C 0.605 176.945 176.300 0.067 0.000 1.047 180 D CA 0.041 54.102 54.000 0.101 0.000 0.883 180 D CB 1.529 42.369 40.800 0.066 0.000 1.180 180 D HN 0.831 nan 8.370 nan 0.000 0.438 181 G N 1.405 110.224 108.800 0.032 0.000 2.157 181 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.239 181 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.239 181 G C 0.030 174.893 174.900 -0.062 0.000 0.982 181 G CA -0.570 44.525 45.100 -0.008 0.000 0.650 181 G HN 0.470 nan 8.290 nan 0.000 0.527 182 N N 0.218 118.855 118.700 -0.105 0.000 2.508 182 N HA 0.560 5.298 4.740 -0.005 0.000 0.264 182 N C 0.309 175.539 175.510 -0.466 0.000 1.216 182 N CA 0.114 52.974 53.050 -0.317 0.000 0.943 182 N CB 1.259 39.515 38.487 -0.384 0.000 1.113 182 N HN 0.620 nan 8.380 nan 0.000 0.447 183 R N 1.166 121.274 120.500 -0.653 0.000 2.575 183 R HA 0.478 4.815 4.340 -0.005 0.000 0.293 183 R C -1.840 173.848 176.300 -1.019 0.000 0.983 183 R CA -0.403 55.306 56.100 -0.652 0.000 0.887 183 R CB 0.382 30.392 30.300 -0.482 0.000 1.184 183 R HN 0.378 nan 8.270 nan 0.000 0.445 184 F N 3.744 123.345 119.950 -0.582 0.000 2.508 184 F HA 0.502 5.027 4.527 -0.004 0.000 0.325 184 F C -0.648 174.563 175.800 -0.981 0.000 1.090 184 F CA -0.634 56.900 58.000 -0.777 0.000 0.945 184 F CB 1.788 40.338 39.000 -0.751 0.000 1.156 184 F HN 0.394 nan 8.300 nan 0.000 0.463 185 Y N 2.125 122.262 120.300 -0.271 0.000 2.341 185 Y HA 0.541 5.088 4.550 -0.005 0.000 0.338 185 Y C -1.029 174.844 175.900 -0.045 0.000 0.965 185 Y CA -1.084 56.935 58.100 -0.136 0.000 1.108 185 Y CB 1.376 39.727 38.460 -0.183 0.000 1.180 185 Y HN 0.329 nan 8.280 nan 0.000 0.458 186 F N 4.204 124.426 119.950 0.453 0.000 2.375 186 F HA 0.494 5.019 4.527 -0.004 0.000 0.361 186 F C -0.345 175.637 175.800 0.302 0.000 1.117 186 F CA -1.365 56.815 58.000 0.301 0.000 1.037 186 F CB 0.891 40.026 39.000 0.224 0.000 1.192 186 F HN 0.294 nan 8.300 nan 0.000 0.452 187 I N 3.819 124.658 120.570 0.448 0.000 2.359 187 I HA 0.688 4.855 4.170 -0.005 0.000 0.284 187 I C -0.294 176.089 176.117 0.443 0.000 1.018 187 I CA -0.389 61.148 61.300 0.395 0.000 1.173 187 I CB 0.853 39.024 38.000 0.285 0.000 1.326 187 I HN 0.673 nan 8.210 nan 0.000 0.462 188 A N 7.168 130.251 122.820 0.438 0.000 2.549 188 A HA 0.801 5.118 4.320 -0.005 0.000 0.297 188 A C -2.859 174.823 177.584 0.164 0.000 1.061 188 A CA -1.585 50.594 52.037 0.238 0.000 0.690 188 A CB 1.369 20.429 19.000 0.099 0.000 1.287 188 A HN 0.362 nan 8.150 nan 0.000 0.402 189 P HA 0.074 nan 4.420 nan 0.000 0.261 189 P C 0.301 177.585 177.300 -0.027 0.000 1.203 189 P CA 0.605 63.583 63.100 -0.202 0.000 0.767 189 P CB 0.489 31.982 31.700 -0.346 0.000 0.785 190 D N 4.621 125.050 120.400 0.048 0.000 5.151 190 D HA -0.369 4.269 4.640 -0.005 0.000 0.243 190 D C 1.259 177.561 176.300 0.004 0.000 1.563 190 D CA 2.652 56.676 54.000 0.039 0.000 0.858 190 D CB -1.322 39.506 40.800 0.048 0.000 0.880 190 D HN 0.385 nan 8.370 nan 0.000 0.721 191 A N -0.514 122.303 122.820 -0.005 0.000 2.209 191 A HA 0.263 4.580 4.320 -0.005 0.000 0.212 191 A C 1.972 179.530 177.584 -0.043 0.000 1.158 191 A CA 0.704 52.736 52.037 -0.009 0.000 0.742 191 A CB -0.280 18.728 19.000 0.014 0.000 0.790 191 A HN 0.415 nan 8.150 nan 0.000 0.472 192 L N -0.930 120.253 121.223 -0.066 0.000 3.393 192 L HA 0.386 4.723 4.340 -0.005 0.000 0.319 192 L C 0.689 177.486 176.870 -0.120 0.000 1.309 192 L CA -0.416 54.353 54.840 -0.118 0.000 0.962 192 L CB 0.235 42.258 42.059 -0.061 0.000 1.391 192 L HN 0.250 nan 8.230 nan 0.000 0.607 193 A N 0.412 123.166 122.820 -0.111 0.000 2.310 193 A HA 0.465 4.782 4.320 -0.005 0.000 0.260 193 A C 0.143 177.599 177.584 -0.215 0.000 1.112 193 A CA -0.338 51.629 52.037 -0.118 0.000 0.804 193 A CB 0.265 19.217 19.000 -0.080 0.000 1.081 193 A HN 0.264 nan 8.150 nan 0.000 0.499 194 M N 1.191 120.599 119.600 -0.320 0.000 2.268 194 M HA 0.301 4.778 4.480 -0.005 0.000 0.349 194 M C -2.278 173.747 176.300 -0.459 0.000 1.485 194 M CA -2.261 52.739 55.300 -0.500 0.000 1.094 194 M CB -0.215 31.830 32.600 -0.925 0.000 1.843 194 M HN 0.262 nan 8.290 nan 0.000 0.460 195 P HA 0.027 nan 4.420 nan 0.000 0.267 195 P C 0.072 177.148 177.300 -0.375 0.000 1.200 195 P CA 0.016 62.915 63.100 -0.335 0.000 0.772 195 P CB 0.527 32.056 31.700 -0.285 0.000 0.855 196 E N 1.997 122.083 120.200 -0.190 0.000 2.097 196 E HA -0.258 4.089 4.350 -0.005 0.000 0.196 196 E C 1.607 178.120 176.600 -0.145 0.000 1.000 196 E CA 1.821 58.129 56.400 -0.153 0.000 0.804 196 E CB -0.879 28.792 29.700 -0.048 0.000 0.740 196 E HN 0.646 nan 8.360 nan 0.000 0.454 197 Y N -0.936 119.252 120.300 -0.187 0.000 2.352 197 Y HA -0.065 4.482 4.550 -0.004 0.000 0.292 197 Y C 1.753 177.529 175.900 -0.207 0.000 1.136 197 Y CA 0.601 58.601 58.100 -0.165 0.000 1.227 197 Y CB -0.389 37.988 38.460 -0.139 0.000 0.991 197 Y HN -0.007 nan 8.280 nan 0.000 0.545 198 I N 1.126 121.170 120.570 -0.878 0.000 2.163 198 I HA -0.253 3.914 4.170 -0.005 0.000 0.240 198 I C 2.463 178.278 176.117 -0.503 0.000 1.081 198 I CA 1.310 62.163 61.300 -0.744 0.000 1.353 198 I CB -1.219 36.265 38.000 -0.860 0.000 1.054 198 I HN 0.382 nan 8.210 nan 0.000 0.407 199 L N 0.185 121.064 121.223 -0.575 0.000 2.079 199 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 199 L C 2.208 178.923 176.870 -0.258 0.000 1.081 199 L CA 1.322 55.794 54.840 -0.615 0.000 0.752 199 L CB -0.730 40.886 42.059 -0.739 0.000 0.896 199 L HN 0.227 nan 8.230 nan 0.000 0.433 200 D N -0.315 120.000 120.400 -0.142 0.000 2.144 200 D HA -0.180 4.457 4.640 -0.005 0.000 0.200 200 D C 2.178 178.479 176.300 0.002 0.000 0.978 200 D CA 0.965 54.956 54.000 -0.015 0.000 0.833 200 D CB -0.075 40.731 40.800 0.009 0.000 0.961 200 D HN 0.191 nan 8.370 nan 0.000 0.470 201 M N 0.539 120.119 119.600 -0.034 0.000 2.159 201 M HA -0.126 4.351 4.480 -0.005 0.000 0.263 201 M C 1.912 178.223 176.300 0.020 0.000 1.063 201 M CA 1.081 56.379 55.300 -0.004 0.000 1.110 201 M CB -0.545 32.040 32.600 -0.024 0.000 1.374 201 M HN 0.009 nan 8.290 nan 0.000 0.411 202 L N 0.045 121.260 121.223 -0.013 0.000 2.083 202 L HA -0.230 4.107 4.340 -0.005 0.000 0.209 202 L C 1.837 178.835 176.870 0.214 0.000 1.083 202 L CA 1.248 56.139 54.840 0.084 0.000 0.752 202 L CB -0.830 41.210 42.059 -0.032 0.000 0.899 202 L HN 0.277 nan 8.230 nan 0.000 0.433 203 D N -0.543 119.990 120.400 0.222 0.000 2.347 203 D HA -0.093 4.544 4.640 -0.005 0.000 0.213 203 D C 1.926 178.307 176.300 0.136 0.000 0.985 203 D CA 0.606 54.746 54.000 0.235 0.000 0.879 203 D CB 0.251 41.203 40.800 0.252 0.000 0.919 203 D HN 0.440 nan 8.370 nan 0.000 0.526 204 E N 0.715 120.974 120.200 0.098 0.000 2.051 204 E HA -0.060 4.287 4.350 -0.005 0.000 0.189 204 E C 1.743 178.384 176.600 0.068 0.000 0.979 204 E CA 0.607 57.049 56.400 0.070 0.000 0.803 204 E CB 0.171 29.903 29.700 0.052 0.000 0.761 204 E HN 0.008 nan 8.360 nan 0.000 0.451 205 K N -0.286 120.159 120.400 0.076 0.000 2.439 205 K HA -0.008 4.309 4.320 -0.005 0.000 0.197 205 K C 0.625 177.277 176.600 0.086 0.000 1.041 205 K CA 0.605 56.936 56.287 0.073 0.000 0.970 205 K CB 0.242 32.789 32.500 0.079 0.000 0.773 205 K HN 0.259 nan 8.250 nan 0.000 0.479 206 G N 1.553 110.419 108.800 0.110 0.000 2.298 206 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.287 206 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.287 206 G C -0.136 174.836 174.900 0.120 0.000 1.075 206 G CA -0.128 45.036 45.100 0.107 0.000 0.960 206 G HN 0.219 nan 8.290 nan 0.000 0.502 207 I N 0.714 121.397 120.570 0.188 0.000 2.396 207 I HA 0.482 4.649 4.170 -0.005 0.000 0.292 207 I C 1.170 177.438 176.117 0.253 0.000 0.999 207 I CA -0.479 60.946 61.300 0.209 0.000 1.310 207 I CB 1.592 39.766 38.000 0.290 0.000 1.404 207 I HN 0.385 nan 8.210 nan 0.000 0.496 208 A N 8.838 131.725 122.820 0.113 0.000 2.484 208 A HA 0.254 4.572 4.320 -0.005 0.000 0.268 208 A C -0.559 177.067 177.584 0.070 0.000 1.114 208 A CA -0.131 51.914 52.037 0.014 0.000 0.780 208 A CB -0.132 18.826 19.000 -0.071 0.000 1.061 208 A HN 0.792 nan 8.150 nan 0.000 0.505 209 W N 1.387 122.692 121.300 0.008 0.000 3.083 209 W HA 0.734 5.392 4.660 -0.004 0.000 0.333 209 W C -0.906 175.635 176.519 0.036 0.000 1.217 209 W CA -0.573 56.757 57.345 -0.024 0.000 1.170 209 W CB 0.947 30.476 29.460 0.115 0.000 1.437 209 W HN 1.012 nan 8.180 nan 0.000 0.557 210 S N 1.033 116.869 115.700 0.227 0.000 2.537 210 S HA 0.687 5.154 4.470 -0.005 0.000 0.270 210 S C -1.090 173.802 174.600 0.487 0.000 1.142 210 S CA -0.982 57.332 58.200 0.191 0.000 0.870 210 S CB 1.845 65.113 63.200 0.114 0.000 1.112 210 S HN 0.505 nan 8.310 nan 0.000 0.466 211 L N 1.985 123.445 121.223 0.394 0.000 2.421 211 L HA 0.691 5.028 4.340 -0.005 0.000 0.263 211 L C 0.005 176.923 176.870 0.079 0.000 1.122 211 L CA -0.508 54.578 54.840 0.410 0.000 0.804 211 L CB 0.526 42.791 42.059 0.344 0.000 1.150 211 L HN 0.788 nan 8.230 nan 0.000 0.457 212 H N -1.531 117.666 119.070 0.212 0.000 2.943 212 H HA 0.385 4.938 4.556 -0.005 0.000 0.323 212 H C -0.121 175.255 175.328 0.080 0.000 1.296 212 H CA -0.424 55.683 56.048 0.099 0.000 1.155 212 H CB 1.801 31.590 29.762 0.046 0.000 1.882 212 H HN 0.516 nan 8.280 nan 0.000 0.553 213 S N -1.017 114.743 115.700 0.100 0.000 2.554 213 S HA 0.231 4.698 4.470 -0.005 0.000 0.227 213 S C -0.122 174.217 174.600 -0.435 0.000 1.050 213 S CA 0.167 58.331 58.200 -0.060 0.000 0.927 213 S CB 0.510 63.687 63.200 -0.039 0.000 0.859 213 S HN 0.580 nan 8.310 nan 0.000 0.494 214 S N 0.023 115.539 115.700 -0.307 0.000 2.537 214 S HA 0.570 5.037 4.470 -0.005 0.000 0.271 214 S C 0.464 174.945 174.600 -0.198 0.000 1.148 214 S CA -0.919 57.021 58.200 -0.433 0.000 0.868 214 S CB 0.421 63.402 63.200 -0.365 0.000 1.115 214 S HN 0.065 nan 8.310 nan 0.000 0.461 215 I N 1.066 121.545 120.570 -0.153 0.000 2.185 215 I HA -0.208 3.959 4.170 -0.005 0.000 0.246 215 I C 2.273 178.326 176.117 -0.108 0.000 1.088 215 I CA 1.453 62.701 61.300 -0.087 0.000 1.347 215 I CB -0.280 37.703 38.000 -0.027 0.000 1.041 215 I HN 0.721 nan 8.210 nan 0.000 0.415 216 E N 0.683 120.828 120.200 -0.091 0.000 2.401 216 E HA -0.200 4.147 4.350 -0.005 0.000 0.199 216 E C 1.865 178.412 176.600 -0.089 0.000 1.023 216 E CA 0.820 57.180 56.400 -0.066 0.000 0.859 216 E CB -0.112 29.568 29.700 -0.033 0.000 0.780 216 E HN 0.601 nan 8.360 nan 0.000 0.523 217 E N -0.157 119.976 120.200 -0.111 0.000 2.107 217 E HA -0.104 4.243 4.350 -0.005 0.000 0.191 217 E C 1.769 178.229 176.600 -0.233 0.000 0.982 217 E CA 1.269 57.605 56.400 -0.107 0.000 0.809 217 E CB 0.312 30.021 29.700 0.015 0.000 0.756 217 E HN 0.159 nan 8.360 nan 0.000 0.459 218 V N -1.819 117.877 119.914 -0.364 0.000 3.319 218 V HA 0.149 4.266 4.120 -0.005 0.000 0.317 218 V C 1.583 177.507 176.094 -0.282 0.000 1.411 218 V CA -0.200 61.801 62.300 -0.497 0.000 1.112 218 V CB 0.499 31.739 31.823 -0.971 0.000 1.031 218 V HN 0.083 nan 8.190 nan 0.000 0.448 219 M N 3.414 122.908 119.600 -0.177 0.000 2.103 219 M HA -0.157 4.320 4.480 -0.005 0.000 0.255 219 M C 1.887 178.125 176.300 -0.103 0.000 1.074 219 M CA 2.700 57.932 55.300 -0.113 0.000 1.090 219 M CB -0.962 31.593 32.600 -0.075 0.000 1.325 219 M HN 0.511 nan 8.290 nan 0.000 0.403 220 A N -1.731 121.024 122.820 -0.109 0.000 2.238 220 A HA 0.021 4.338 4.320 -0.005 0.000 0.208 220 A C 1.763 179.321 177.584 -0.043 0.000 1.177 220 A CA 1.047 53.036 52.037 -0.081 0.000 0.804 220 A CB -0.610 18.337 19.000 -0.087 0.000 0.823 220 A HN 0.710 nan 8.150 nan 0.000 0.482 221 E N -1.273 118.900 120.200 -0.045 0.000 2.465 221 E HA 0.162 4.509 4.350 -0.005 0.000 0.209 221 E C -0.392 176.326 176.600 0.197 0.000 0.951 221 E CA -0.201 56.246 56.400 0.079 0.000 0.997 221 E CB 0.688 30.388 29.700 -0.001 0.000 1.025 221 E HN 0.243 nan 8.360 nan 0.000 0.500 222 V N 2.517 122.484 119.914 0.087 0.000 2.555 222 V HA -0.039 4.079 4.120 -0.005 0.000 0.286 222 V C 0.560 176.703 176.094 0.081 0.000 1.044 222 V CA 0.449 62.832 62.300 0.138 0.000 1.026 222 V CB 1.259 33.120 31.823 0.064 0.000 0.981 222 V HN 0.168 nan 8.190 nan 0.000 0.480 223 D N 3.719 124.174 120.400 0.091 0.000 2.262 223 D HA 0.158 4.795 4.640 -0.005 0.000 0.212 223 D C 0.129 176.446 176.300 0.028 0.000 0.964 223 D CA 0.943 54.955 54.000 0.021 0.000 0.875 223 D CB 0.666 41.450 40.800 -0.027 0.000 0.996 223 D HN 0.223 nan 8.370 nan 0.000 0.497 224 I N 1.465 122.077 120.570 0.069 0.000 2.534 224 I HA 0.255 4.423 4.170 -0.005 0.000 0.288 224 I C -0.632 175.575 176.117 0.150 0.000 1.077 224 I CA -0.533 60.828 61.300 0.101 0.000 1.051 224 I CB 2.638 40.694 38.000 0.093 0.000 1.234 224 I HN -0.139 nan 8.210 nan 0.000 0.425 225 L N 7.210 128.533 121.223 0.166 0.000 2.313 225 L HA 0.377 4.714 4.340 -0.005 0.000 0.273 225 L C -1.328 175.681 176.870 0.232 0.000 1.028 225 L CA -0.690 54.255 54.840 0.175 0.000 0.871 225 L CB 0.798 42.934 42.059 0.128 0.000 1.242 225 L HN 0.530 nan 8.230 nan 0.000 0.434 226 Y N 5.372 125.738 120.300 0.110 0.000 2.350 226 Y HA 0.395 4.942 4.550 -0.005 0.000 0.340 226 Y C -0.166 175.752 175.900 0.030 0.000 1.006 226 Y CA -0.345 57.805 58.100 0.082 0.000 1.166 226 Y CB 0.920 39.439 38.460 0.097 0.000 1.168 226 Y HN 0.468 nan 8.280 nan 0.000 0.502 227 M N 6.076 125.540 119.600 -0.227 0.000 2.294 227 M HA 0.333 4.810 4.480 -0.005 0.000 0.335 227 M C -0.432 175.468 176.300 -0.667 0.000 1.079 227 M CA -0.637 54.491 55.300 -0.287 0.000 0.982 227 M CB 1.872 34.350 32.600 -0.203 0.000 1.651 227 M HN 0.664 nan 8.290 nan 0.000 0.437 228 T N 0.165 114.517 114.554 -0.337 0.000 2.950 228 T HA 0.733 5.080 4.350 -0.005 0.000 0.288 228 T C -0.389 174.254 174.700 -0.096 0.000 1.035 228 T CA -1.178 60.755 62.100 -0.278 0.000 1.028 228 T CB 1.331 70.166 68.868 -0.055 0.000 1.109 228 T HN 0.749 nan 8.240 nan 0.000 0.514 229 R N 0.326 120.851 120.500 0.042 0.000 2.234 229 R HA 0.558 4.895 4.340 -0.005 0.000 0.324 229 R C -0.886 175.467 176.300 0.088 0.000 1.054 229 R CA -0.735 55.436 56.100 0.119 0.000 0.912 229 R CB 0.038 30.426 30.300 0.147 0.000 1.030 229 R HN 0.410 nan 8.270 nan 0.000 0.455 230 V N 4.906 124.884 119.914 0.108 0.000 2.403 230 V HA 0.012 4.129 4.120 -0.005 0.000 0.265 230 V C 0.312 176.477 176.094 0.119 0.000 1.034 230 V CA -0.083 62.290 62.300 0.121 0.000 1.036 230 V CB 0.072 31.981 31.823 0.143 0.000 1.032 230 V HN 0.776 nan 8.190 nan 0.000 0.478 231 Q N 4.208 124.046 119.800 0.063 0.000 2.325 231 Q HA 0.122 4.460 4.340 -0.005 0.000 0.256 231 Q C 1.273 177.232 176.000 -0.069 0.000 1.142 231 Q CA -0.101 55.696 55.803 -0.010 0.000 0.902 231 Q CB 0.403 29.130 28.738 -0.017 0.000 1.350 231 Q HN 0.566 nan 8.270 nan 0.000 0.449 232 K N 1.947 122.203 120.400 -0.239 0.000 2.137 232 K HA -0.311 4.006 4.320 -0.005 0.000 0.216 232 K C 1.745 178.199 176.600 -0.243 0.000 1.052 232 K CA 2.138 58.122 56.287 -0.505 0.000 0.939 232 K CB 0.141 32.271 32.500 -0.616 0.000 0.724 232 K HN 0.653 nan 8.250 nan 0.000 0.465 233 E N 0.560 120.670 120.200 -0.151 0.000 2.435 233 E HA -0.145 4.202 4.350 -0.005 0.000 0.195 233 E C 0.508 177.071 176.600 -0.062 0.000 1.029 233 E CA 0.779 57.122 56.400 -0.096 0.000 0.865 233 E CB 0.069 29.718 29.700 -0.085 0.000 0.833 233 E HN 0.367 nan 8.360 nan 0.000 0.510 234 R N 0.496 120.967 120.500 -0.049 0.000 2.568 234 R HA 0.391 4.728 4.340 -0.005 0.000 0.288 234 R C -0.403 175.907 176.300 0.018 0.000 1.077 234 R CA -0.211 55.869 56.100 -0.034 0.000 1.102 234 R CB 0.140 30.405 30.300 -0.058 0.000 1.278 234 R HN -0.028 nan 8.270 nan 0.000 0.560 235 L N -0.623 120.609 121.223 0.016 0.000 2.568 235 L HA 0.296 4.633 4.340 -0.005 0.000 0.257 235 L C -1.352 175.541 176.870 0.039 0.000 1.024 235 L CA -1.037 53.834 54.840 0.051 0.000 0.854 235 L CB 2.440 44.556 42.059 0.096 0.000 1.460 235 L HN -0.097 nan 8.230 nan 0.000 0.409 236 D N 2.223 122.656 120.400 0.054 0.000 2.304 236 D HA 0.356 4.993 4.640 -0.005 0.000 0.250 236 D C -1.596 174.746 176.300 0.070 0.000 1.107 236 D CA -1.337 52.690 54.000 0.045 0.000 0.885 236 D CB 1.677 42.502 40.800 0.041 0.000 1.192 236 D HN 0.315 nan 8.370 nan 0.000 0.436 237 P HA -0.113 nan 4.420 nan 0.000 0.220 237 P C 0.596 177.964 177.300 0.114 0.000 1.148 237 P CA 0.801 63.950 63.100 0.082 0.000 0.803 237 P CB 0.310 32.031 31.700 0.035 0.000 0.782 238 S N 0.320 116.066 115.700 0.076 0.000 2.470 238 S HA -0.074 4.393 4.470 -0.005 0.000 0.225 238 S C 1.957 176.595 174.600 0.064 0.000 1.006 238 S CA 0.843 59.082 58.200 0.064 0.000 0.934 238 S CB -0.463 62.762 63.200 0.042 0.000 0.778 238 S HN 0.481 nan 8.310 nan 0.000 0.517 239 E N 0.712 120.957 120.200 0.075 0.000 2.122 239 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 239 E C 1.911 178.552 176.600 0.068 0.000 0.977 239 E CA 0.450 56.887 56.400 0.061 0.000 0.820 239 E CB -0.576 29.158 29.700 0.057 0.000 0.770 239 E HN 0.574 nan 8.360 nan 0.000 0.462 240 Y N 1.630 121.926 120.300 -0.006 0.000 2.128 240 Y HA -0.168 4.379 4.550 -0.005 0.000 0.284 240 Y C 2.356 178.251 175.900 -0.008 0.000 1.154 240 Y CA 2.198 60.289 58.100 -0.015 0.000 1.149 240 Y CB -0.417 38.037 38.460 -0.010 0.000 0.976 240 Y HN 0.162 nan 8.280 nan 0.000 0.505 241 A N -0.187 122.634 122.820 0.002 0.000 2.119 241 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 241 A C 1.790 179.322 177.584 -0.087 0.000 1.153 241 A CA 1.467 53.449 52.037 -0.091 0.000 0.692 241 A CB -0.833 18.218 19.000 0.084 0.000 0.799 241 A HN 0.645 nan 8.150 nan 0.000 0.458 242 N N -0.021 118.649 118.700 -0.050 0.000 2.353 242 N HA -0.012 4.725 4.740 -0.005 0.000 0.185 242 N C 0.288 175.789 175.510 -0.016 0.000 1.098 242 N CA 0.641 53.679 53.050 -0.020 0.000 0.872 242 N CB -0.099 38.392 38.487 0.007 0.000 0.970 242 N HN 0.182 nan 8.380 nan 0.000 0.467 243 V N 0.227 120.109 119.914 -0.054 0.000 2.382 243 V HA 0.162 4.279 4.120 -0.005 0.000 0.250 243 V C 1.263 177.437 176.094 0.134 0.000 1.069 243 V CA -0.249 62.057 62.300 0.009 0.000 1.130 243 V CB -0.654 31.091 31.823 -0.130 0.000 1.165 243 V HN 0.416 nan 8.190 nan 0.000 0.483 244 K N 3.746 124.225 120.400 0.131 0.000 10.858 244 K HA -0.280 4.038 4.320 -0.005 0.000 0.524 244 K C 0.627 177.262 176.600 0.058 0.000 0.393 244 K CA 2.236 58.591 56.287 0.113 0.000 1.936 244 K CB -1.613 30.987 32.500 0.166 0.000 0.765 244 K HN 1.874 nan 8.250 nan 0.000 1.211 245 A N 1.368 124.227 122.820 0.065 0.000 2.861 245 A HA 0.295 4.612 4.320 -0.005 0.000 0.195 245 A C -0.545 177.074 177.584 0.058 0.000 1.370 245 A CA 0.604 52.662 52.037 0.035 0.000 1.377 245 A CB 0.389 19.396 19.000 0.012 0.000 1.144 245 A HN 0.434 nan 8.150 nan 0.000 0.628 246 Q N -1.742 118.125 119.800 0.111 0.000 3.145 246 Q HA -0.200 4.137 4.340 -0.005 0.000 0.039 246 Q C -0.803 175.403 176.000 0.342 0.000 1.687 246 Q CA 1.233 57.148 55.803 0.187 0.000 0.232 246 Q CB -0.579 28.185 28.738 0.043 0.000 1.526 246 Q HN 0.736 nan 8.270 nan 0.000 0.324 247 F N 0.426 120.358 119.950 -0.030 0.000 2.701 247 F HA 0.359 4.884 4.527 -0.004 0.000 0.315 247 F C 0.551 176.352 175.800 0.001 0.000 1.277 247 F CA -0.776 57.223 58.000 -0.001 0.000 1.180 247 F CB 0.266 39.275 39.000 0.015 0.000 1.273 247 F HN 0.247 nan 8.300 nan 0.000 0.532 248 V N -0.258 119.747 119.914 0.152 0.000 2.667 248 V HA 0.711 4.828 4.120 -0.005 0.000 0.308 248 V C -0.712 175.426 176.094 0.074 0.000 1.048 248 V CA -1.150 61.207 62.300 0.094 0.000 0.928 248 V CB 2.344 34.203 31.823 0.059 0.000 1.004 248 V HN 0.165 nan 8.190 nan 0.000 0.444 249 L N 4.256 125.518 121.223 0.066 0.000 2.289 249 L HA 0.681 5.018 4.340 -0.005 0.000 0.285 249 L C 0.106 177.004 176.870 0.047 0.000 1.049 249 L CA 0.076 54.950 54.840 0.056 0.000 0.804 249 L CB 0.987 43.087 42.059 0.068 0.000 1.195 249 L HN 0.870 nan 8.230 nan 0.000 0.428 250 R N 2.886 123.408 120.500 0.036 0.000 2.740 250 R HA 0.620 4.957 4.340 -0.005 0.000 0.282 250 R C 0.837 177.156 176.300 0.032 0.000 0.969 250 R CA -0.063 56.054 56.100 0.030 0.000 0.918 250 R CB 1.850 32.155 30.300 0.008 0.000 1.175 250 R HN 0.850 nan 8.270 nan 0.000 0.464 251 A N 1.192 124.039 122.820 0.045 0.000 1.948 251 A HA -0.202 4.115 4.320 -0.005 0.000 0.220 251 A C 1.749 179.346 177.584 0.023 0.000 1.177 251 A CA 2.207 54.279 52.037 0.058 0.000 0.636 251 A CB -0.529 18.512 19.000 0.069 0.000 0.815 251 A HN 0.784 nan 8.150 nan 0.000 0.449 252 S N 0.850 116.530 115.700 -0.034 0.000 2.380 252 S HA -0.226 4.241 4.470 -0.005 0.000 0.229 252 S C 1.410 175.867 174.600 -0.238 0.000 1.043 252 S CA 1.642 59.754 58.200 -0.147 0.000 1.038 252 S CB -0.577 62.521 63.200 -0.170 0.000 0.872 252 S HN 0.702 nan 8.310 nan 0.000 0.456 253 D N 1.541 121.881 120.400 -0.099 0.000 2.224 253 D HA 0.031 4.668 4.640 -0.005 0.000 0.205 253 D C 1.709 178.078 176.300 0.114 0.000 0.965 253 D CA 0.526 54.518 54.000 -0.012 0.000 0.852 253 D CB -0.397 40.399 40.800 -0.006 0.000 0.947 253 D HN 0.366 nan 8.370 nan 0.000 0.494 254 L N 1.541 122.802 121.223 0.063 0.000 2.362 254 L HA -0.131 4.207 4.340 -0.005 0.000 0.219 254 L C 2.348 179.279 176.870 0.102 0.000 1.134 254 L CA 0.510 55.362 54.840 0.021 0.000 0.807 254 L CB -0.782 41.282 42.059 0.008 0.000 0.927 254 L HN 0.179 nan 8.230 nan 0.000 0.447 255 H N 0.955 120.018 119.070 -0.012 0.000 2.466 255 H HA -0.193 4.361 4.556 -0.004 0.000 0.297 255 H C 1.143 176.465 175.328 -0.010 0.000 1.113 255 H CA 1.783 57.833 56.048 0.004 0.000 1.273 255 H CB -0.950 28.814 29.762 0.005 0.000 1.371 255 H HN 0.561 nan 8.280 nan 0.000 0.528 256 N N 0.556 119.184 118.700 -0.121 0.000 2.234 256 N HA 0.294 5.031 4.740 -0.005 0.000 0.227 256 N C 0.048 175.489 175.510 -0.116 0.000 1.151 256 N CA 0.249 53.162 53.050 -0.227 0.000 0.865 256 N CB 0.279 38.544 38.487 -0.370 0.000 1.066 256 N HN 0.466 nan 8.380 nan 0.000 0.515 257 A N 1.087 123.849 122.820 -0.098 0.000 2.371 257 A HA 0.318 4.635 4.320 -0.005 0.000 0.257 257 A C 0.372 177.912 177.584 -0.073 0.000 1.089 257 A CA -0.464 51.480 52.037 -0.155 0.000 0.794 257 A CB 0.719 19.471 19.000 -0.413 0.000 1.029 257 A HN 0.242 nan 8.150 nan 0.000 0.488 258 K N 0.820 121.196 120.400 -0.040 0.000 2.380 258 K HA 0.240 4.557 4.320 -0.005 0.000 0.267 258 K C 1.363 178.049 176.600 0.142 0.000 0.990 258 K CA 0.379 56.681 56.287 0.024 0.000 0.946 258 K CB 0.508 33.011 32.500 0.006 0.000 0.937 258 K HN 0.743 nan 8.250 nan 0.000 0.491 259 A N 2.455 125.339 122.820 0.107 0.000 1.978 259 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 259 A C 1.514 179.129 177.584 0.052 0.000 1.170 259 A CA 1.849 53.946 52.037 0.099 0.000 0.636 259 A CB -0.548 18.461 19.000 0.016 0.000 0.810 259 A HN 0.923 nan 8.150 nan 0.000 0.448 260 N N -1.056 117.658 118.700 0.024 0.000 2.336 260 N HA 0.024 4.761 4.740 -0.005 0.000 0.189 260 N C 0.625 176.134 175.510 -0.003 0.000 1.113 260 N CA -0.059 52.969 53.050 -0.036 0.000 0.858 260 N CB -0.111 38.331 38.487 -0.075 0.000 0.970 260 N HN 0.413 nan 8.380 nan 0.000 0.471 261 M N 1.809 121.475 119.600 0.111 0.000 2.228 261 M HA 0.171 4.648 4.480 -0.005 0.000 0.351 261 M C -0.833 175.556 176.300 0.147 0.000 1.233 261 M CA 0.288 55.638 55.300 0.082 0.000 1.129 261 M CB 0.777 33.385 32.600 0.014 0.000 1.604 261 M HN -0.142 nan 8.290 nan 0.000 0.457 262 K N 4.020 124.454 120.400 0.056 0.000 2.259 262 K HA 0.585 4.902 4.320 -0.005 0.000 0.249 262 K C -1.345 175.352 176.600 0.160 0.000 0.942 262 K CA -0.682 55.653 56.287 0.081 0.000 0.816 262 K CB 2.085 34.533 32.500 -0.086 0.000 1.155 262 K HN 0.578 nan 8.250 nan 0.000 0.428 263 V N 3.926 123.982 119.914 0.236 0.000 2.370 263 V HA 0.350 4.467 4.120 -0.005 0.000 0.279 263 V C -0.373 175.927 176.094 0.344 0.000 1.029 263 V CA -0.915 61.546 62.300 0.267 0.000 0.870 263 V CB 1.007 33.014 31.823 0.307 0.000 0.984 263 V HN 0.432 nan 8.190 nan 0.000 0.451 264 L N 4.318 125.705 121.223 0.273 0.000 2.333 264 L HA 0.743 5.080 4.340 -0.005 0.000 0.269 264 L C -0.380 176.480 176.870 -0.017 0.000 1.010 264 L CA -0.484 54.495 54.840 0.233 0.000 0.818 264 L CB 1.598 43.835 42.059 0.297 0.000 1.306 264 L HN 0.673 nan 8.230 nan 0.000 0.430 265 H N 1.787 120.771 119.070 -0.144 0.000 3.099 265 H HA 0.284 4.837 4.556 -0.005 0.000 0.342 265 H C -2.408 172.791 175.328 -0.215 0.000 1.054 265 H CA -1.315 54.544 56.048 -0.316 0.000 1.328 265 H CB 2.711 32.296 29.762 -0.296 0.000 1.876 265 H HN 0.221 nan 8.280 nan 0.000 0.495 266 P HA -0.064 nan 4.420 nan 0.000 0.216 266 P C -0.200 177.192 177.300 0.154 0.000 1.153 266 P CA 1.115 64.292 63.100 0.128 0.000 0.858 266 P CB 0.386 32.162 31.700 0.127 0.000 0.789 267 L N -4.535 116.808 121.223 0.200 0.000 0.584 267 L HA -0.062 4.275 4.340 -0.005 0.000 0.356 267 L C -2.349 174.538 176.870 0.027 0.000 1.004 267 L CA -1.195 53.602 54.840 -0.072 0.000 1.223 267 L CB -1.465 40.571 42.059 -0.039 0.000 0.014 267 L HN 0.010 nan 8.230 nan 0.000 0.091 268 P HA 0.075 nan 4.420 nan 0.000 0.266 268 P C -1.244 175.898 177.300 -0.264 0.000 1.195 268 P CA -0.008 63.032 63.100 -0.100 0.000 0.768 268 P CB 0.813 32.493 31.700 -0.034 0.000 0.838 269 R N 3.212 123.472 120.500 -0.399 0.000 2.310 269 R HA 0.306 4.643 4.340 -0.005 0.000 0.324 269 R C -0.342 175.841 176.300 -0.195 0.000 0.955 269 R CA -0.514 55.287 56.100 -0.499 0.000 0.830 269 R CB 1.502 31.324 30.300 -0.798 0.000 1.154 269 R HN 0.380 nan 8.270 nan 0.000 0.458 270 V N 3.740 123.598 119.914 -0.093 0.000 2.599 270 V HA 0.071 4.188 4.120 -0.005 0.000 0.237 270 V C 0.849 176.935 176.094 -0.014 0.000 1.081 270 V CA 1.806 64.084 62.300 -0.036 0.000 1.107 270 V CB 0.310 32.127 31.823 -0.010 0.000 0.808 270 V HN 0.928 nan 8.190 nan 0.000 0.486 271 D N -1.233 119.178 120.400 0.018 0.000 2.525 271 D HA -0.015 4.622 4.640 -0.005 0.000 0.231 271 D C 1.103 177.430 176.300 0.044 0.000 1.216 271 D CA 0.420 54.444 54.000 0.041 0.000 0.813 271 D CB -0.217 40.636 40.800 0.087 0.000 1.108 271 D HN 0.620 nan 8.370 nan 0.000 0.524 272 E N 1.429 121.657 120.200 0.047 0.000 2.489 272 E HA 0.152 4.499 4.350 -0.005 0.000 0.193 272 E C 0.604 177.232 176.600 0.047 0.000 1.057 272 E CA -0.037 56.405 56.400 0.071 0.000 0.866 272 E CB 0.669 30.440 29.700 0.119 0.000 0.916 272 E HN 0.418 nan 8.360 nan 0.000 0.500 273 I N 0.993 121.559 120.570 -0.007 0.000 2.571 273 I HA 0.389 4.556 4.170 -0.005 0.000 0.289 273 I C -0.690 175.416 176.117 -0.019 0.000 1.115 273 I CA -1.028 60.252 61.300 -0.033 0.000 1.045 273 I CB 2.068 39.951 38.000 -0.196 0.000 1.238 273 I HN -0.037 nan 8.210 nan 0.000 0.424 274 A N 3.736 126.570 122.820 0.024 0.000 2.293 274 A HA 0.469 4.786 4.320 -0.005 0.000 0.302 274 A C 1.179 178.799 177.584 0.060 0.000 1.119 274 A CA -0.220 51.838 52.037 0.034 0.000 0.823 274 A CB 0.674 19.697 19.000 0.038 0.000 1.097 274 A HN 0.804 nan 8.150 nan 0.000 0.491 275 T N 0.992 115.584 114.554 0.064 0.000 2.718 275 T HA -0.239 4.108 4.350 -0.005 0.000 0.266 275 T C 1.133 175.893 174.700 0.100 0.000 1.033 275 T CA 2.623 64.776 62.100 0.088 0.000 1.151 275 T CB -0.573 68.334 68.868 0.065 0.000 0.853 275 T HN 0.895 nan 8.240 nan 0.000 0.466 276 D N 0.786 121.235 120.400 0.082 0.000 2.269 276 D HA -0.014 4.623 4.640 -0.005 0.000 0.208 276 D C 1.806 178.173 176.300 0.111 0.000 0.963 276 D CA 0.225 54.275 54.000 0.084 0.000 0.864 276 D CB -0.714 40.123 40.800 0.062 0.000 0.936 276 D HN 0.308 nan 8.370 nan 0.000 0.505 277 V N 1.170 121.162 119.914 0.130 0.000 2.626 277 V HA -0.197 3.920 4.120 -0.005 0.000 0.252 277 V C 1.454 177.684 176.094 0.226 0.000 1.067 277 V CA 1.729 64.135 62.300 0.176 0.000 1.081 277 V CB -0.492 31.441 31.823 0.183 0.000 0.686 277 V HN 0.081 nan 8.190 nan 0.000 0.468 278 D N 0.204 120.742 120.400 0.230 0.000 2.219 278 D HA -0.099 4.538 4.640 -0.005 0.000 0.205 278 D C 2.137 178.533 176.300 0.160 0.000 0.970 278 D CA 0.851 55.006 54.000 0.259 0.000 0.851 278 D CB -0.133 40.839 40.800 0.286 0.000 0.943 278 D HN 0.394 nan 8.370 nan 0.000 0.488 279 K N 0.500 120.976 120.400 0.127 0.000 2.314 279 K HA 0.029 4.347 4.320 -0.005 0.000 0.198 279 K C 1.069 177.718 176.600 0.081 0.000 1.045 279 K CA 0.213 56.553 56.287 0.089 0.000 0.988 279 K CB -0.580 31.963 32.500 0.072 0.000 0.783 279 K HN 0.273 nan 8.250 nan 0.000 0.484 280 T N 0.765 115.383 114.554 0.107 0.000 2.900 280 T HA 0.092 4.440 4.350 -0.005 0.000 0.307 280 T C -1.424 173.317 174.700 0.069 0.000 1.065 280 T CA -1.311 60.851 62.100 0.105 0.000 1.105 280 T CB 1.126 70.106 68.868 0.188 0.000 0.979 280 T HN -0.107 nan 8.240 nan 0.000 0.544 281 P HA -0.141 nan 4.420 nan 0.000 0.221 281 P C 0.816 178.104 177.300 -0.021 0.000 1.145 281 P CA 1.344 64.415 63.100 -0.049 0.000 0.795 281 P CB -0.209 31.390 31.700 -0.168 0.000 0.775 282 H N 0.019 119.159 119.070 0.117 0.000 2.546 282 H HA 0.247 4.800 4.556 -0.005 0.000 0.277 282 H C 1.010 176.437 175.328 0.166 0.000 1.004 282 H CA 0.103 56.219 56.048 0.113 0.000 1.231 282 H CB -0.336 29.480 29.762 0.090 0.000 1.382 282 H HN 0.138 nan 8.280 nan 0.000 0.580 283 A N 0.529 123.478 122.820 0.215 0.000 2.484 283 A HA -0.044 4.273 4.320 -0.005 0.000 0.268 283 A C 0.157 177.708 177.584 -0.056 0.000 1.114 283 A CA -0.015 52.011 52.037 -0.020 0.000 0.780 283 A CB -0.255 18.685 19.000 -0.099 0.000 1.061 283 A HN 0.756 nan 8.150 nan 0.000 0.505 284 W N 3.471 124.464 121.300 -0.512 0.000 2.036 284 W HA 0.086 4.743 4.660 -0.004 0.000 0.298 284 W C 0.097 176.394 176.519 -0.370 0.000 0.885 284 W CA 0.016 57.152 57.345 -0.348 0.000 1.488 284 W CB 0.350 29.741 29.460 -0.115 0.000 1.079 284 W HN 1.074 nan 8.180 nan 0.000 0.506 285 Y N -1.912 118.303 120.300 -0.141 0.000 2.314 285 Y HA -0.036 4.511 4.550 -0.005 0.000 0.293 285 Y C 1.847 177.529 175.900 -0.364 0.000 1.129 285 Y CA 0.822 58.771 58.100 -0.251 0.000 1.201 285 Y CB -1.552 36.695 38.460 -0.355 0.000 0.999 285 Y HN -0.269 nan 8.280 nan 0.000 0.541 286 F N 0.923 120.759 119.950 -0.189 0.000 2.186 286 F HA -0.122 4.402 4.527 -0.005 0.000 0.299 286 F C 2.257 177.930 175.800 -0.211 0.000 1.090 286 F CA 0.952 58.876 58.000 -0.126 0.000 1.307 286 F CB -1.014 37.904 39.000 -0.136 0.000 1.019 286 F HN 0.027 nan 8.300 nan 0.000 0.489 287 Q N 0.253 119.874 119.800 -0.298 0.000 2.096 287 Q HA -0.254 4.083 4.340 -0.005 0.000 0.204 287 Q C 2.252 178.158 176.000 -0.157 0.000 0.982 287 Q CA 1.885 57.434 55.803 -0.424 0.000 0.850 287 Q CB -0.682 27.309 28.738 -1.244 0.000 0.901 287 Q HN 0.551 nan 8.270 nan 0.000 0.422 288 Q N -0.228 119.505 119.800 -0.111 0.000 2.030 288 Q HA -0.201 4.136 4.340 -0.005 0.000 0.204 288 Q C 1.913 177.971 176.000 0.097 0.000 0.986 288 Q CA 1.677 57.536 55.803 0.094 0.000 0.843 288 Q CB -0.284 28.538 28.738 0.141 0.000 0.904 288 Q HN 0.419 nan 8.270 nan 0.000 0.420 289 A N 0.295 123.163 122.820 0.079 0.000 2.024 289 A HA -0.129 4.188 4.320 -0.005 0.000 0.220 289 A C 2.187 179.790 177.584 0.031 0.000 1.164 289 A CA 1.649 53.734 52.037 0.080 0.000 0.643 289 A CB -1.117 17.961 19.000 0.131 0.000 0.806 289 A HN 0.635 nan 8.150 nan 0.000 0.451 290 G N -0.406 108.411 108.800 0.028 0.000 2.403 290 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.216 290 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.216 290 G C 1.323 176.207 174.900 -0.028 0.000 1.154 290 G CA 0.799 45.890 45.100 -0.016 0.000 0.784 290 G HN 0.706 nan 8.290 nan 0.000 0.538 291 N N 0.709 119.499 118.700 0.150 0.000 2.573 291 N HA -0.038 4.699 4.740 -0.005 0.000 0.187 291 N C 2.246 177.826 175.510 0.118 0.000 1.107 291 N CA 0.243 53.496 53.050 0.338 0.000 0.918 291 N CB -0.012 38.804 38.487 0.548 0.000 0.966 291 N HN 0.342 nan 8.380 nan 0.000 0.448 292 G N 1.562 110.350 108.800 -0.020 0.000 2.432 292 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.219 292 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.219 292 G C 1.418 176.174 174.900 -0.241 0.000 1.135 292 G CA 0.348 45.382 45.100 -0.111 0.000 0.767 292 G HN 0.146 nan 8.290 nan 0.000 0.550 293 I N 0.643 120.982 120.570 -0.386 0.000 2.113 293 I HA -0.066 4.101 4.170 -0.005 0.000 0.238 293 I C 2.536 178.372 176.117 -0.468 0.000 1.070 293 I CA 0.960 61.954 61.300 -0.510 0.000 1.332 293 I CB -1.406 36.118 38.000 -0.793 0.000 1.044 293 I HN 0.118 nan 8.210 nan 0.000 0.402 294 F N 1.174 121.087 119.950 -0.062 0.000 2.325 294 F HA 0.017 4.541 4.527 -0.005 0.000 0.299 294 F C 2.566 178.217 175.800 -0.249 0.000 1.090 294 F CA 0.821 58.736 58.000 -0.142 0.000 1.392 294 F CB -1.378 37.523 39.000 -0.166 0.000 1.053 294 F HN 0.003 nan 8.300 nan 0.000 0.521 295 A N 0.666 123.405 122.820 -0.135 0.000 1.873 295 A HA -0.145 4.172 4.320 -0.005 0.000 0.215 295 A C 2.333 179.838 177.584 -0.132 0.000 1.186 295 A CA 1.362 53.293 52.037 -0.177 0.000 0.616 295 A CB -0.614 18.316 19.000 -0.117 0.000 0.823 295 A HN 0.293 nan 8.150 nan 0.000 0.442 296 R N -0.628 119.766 120.500 -0.177 0.000 2.148 296 R HA -0.059 4.278 4.340 -0.005 0.000 0.223 296 R C 2.402 178.675 176.300 -0.045 0.000 1.088 296 R CA 1.223 57.212 56.100 -0.184 0.000 0.985 296 R CB -0.229 29.811 30.300 -0.433 0.000 0.880 296 R HN 0.655 nan 8.270 nan 0.000 0.451 297 Q N 0.209 119.987 119.800 -0.037 0.000 2.079 297 Q HA -0.090 4.247 4.340 -0.005 0.000 0.200 297 Q C 2.285 178.302 176.000 0.029 0.000 0.974 297 Q CA 1.394 57.211 55.803 0.022 0.000 0.840 297 Q CB -0.116 28.656 28.738 0.056 0.000 0.898 297 Q HN 0.345 nan 8.270 nan 0.000 0.430 298 A N 1.040 123.861 122.820 0.002 0.000 1.873 298 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 298 A C 2.056 179.653 177.584 0.022 0.000 1.193 298 A CA 1.441 53.475 52.037 -0.004 0.000 0.629 298 A CB -0.825 18.142 19.000 -0.055 0.000 0.826 298 A HN 0.312 nan 8.150 nan 0.000 0.447 299 L N -0.561 120.676 121.223 0.024 0.000 1.989 299 L HA -0.149 4.188 4.340 -0.005 0.000 0.211 299 L C 2.506 179.424 176.870 0.080 0.000 1.071 299 L CA 1.784 56.658 54.840 0.056 0.000 0.749 299 L CB -0.482 41.616 42.059 0.065 0.000 0.890 299 L HN 0.437 nan 8.230 nan 0.000 0.431 300 L N -1.528 119.749 121.223 0.090 0.000 2.093 300 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 300 L C 2.563 179.478 176.870 0.076 0.000 1.085 300 L CA 1.056 55.951 54.840 0.092 0.000 0.755 300 L CB -0.759 41.358 42.059 0.098 0.000 0.904 300 L HN 0.325 nan 8.230 nan 0.000 0.435 301 A N 0.309 123.169 122.820 0.067 0.000 1.855 301 A HA -0.140 4.177 4.320 -0.005 0.000 0.215 301 A C 2.219 179.853 177.584 0.083 0.000 1.191 301 A CA 1.345 53.421 52.037 0.065 0.000 0.613 301 A CB -0.734 18.296 19.000 0.050 0.000 0.829 301 A HN 0.314 nan 8.150 nan 0.000 0.442 302 L N -0.646 120.626 121.223 0.081 0.000 1.989 302 L HA -0.169 4.168 4.340 -0.005 0.000 0.211 302 L C 2.519 179.476 176.870 0.145 0.000 1.071 302 L CA 1.233 56.136 54.840 0.106 0.000 0.749 302 L CB -0.805 41.303 42.059 0.082 0.000 0.890 302 L HN 0.228 nan 8.230 nan 0.000 0.431 303 V N 0.079 120.049 119.914 0.092 0.000 2.343 303 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 303 V C 2.142 178.253 176.094 0.030 0.000 1.051 303 V CA 1.705 64.028 62.300 0.038 0.000 1.036 303 V CB -0.211 31.630 31.823 0.031 0.000 0.654 303 V HN 0.360 nan 8.190 nan 0.000 0.451 304 L N -0.792 120.484 121.223 0.089 0.000 2.567 304 L HA 0.211 4.548 4.340 -0.005 0.000 0.225 304 L C 0.464 177.467 176.870 0.222 0.000 1.119 304 L CA 0.210 55.117 54.840 0.111 0.000 0.871 304 L CB -0.012 42.093 42.059 0.078 0.000 1.036 304 L HN 0.301 nan 8.230 nan 0.000 0.459 305 N N -0.134 118.716 118.700 0.250 0.000 2.346 305 N HA 0.189 4.926 4.740 -0.005 0.000 0.289 305 N C 0.504 176.080 175.510 0.110 0.000 1.027 305 N CA -0.278 52.878 53.050 0.176 0.000 0.864 305 N CB 2.301 40.835 38.487 0.079 0.000 1.370 305 N HN -0.066 nan 8.380 nan 0.000 0.481 306 R N 0.999 121.356 120.500 -0.238 0.000 2.113 306 R HA -0.092 4.245 4.340 -0.005 0.000 0.244 306 R C -0.481 175.618 176.300 -0.335 0.000 1.142 306 R CA 1.683 57.311 56.100 -0.788 0.000 0.953 306 R CB 0.235 30.118 30.300 -0.695 0.000 0.860 306 R HN 0.599 nan 8.270 nan 0.000 0.438 307 D N -0.913 119.392 120.400 -0.158 0.000 2.857 307 D HA 0.198 4.835 4.640 -0.005 0.000 0.227 307 D C -1.330 174.948 176.300 -0.037 0.000 1.192 307 D CA -0.529 53.421 54.000 -0.083 0.000 0.857 307 D CB 1.853 42.604 40.800 -0.080 0.000 1.645 307 D HN -0.039 nan 8.370 nan 0.000 0.482 308 L N 1.949 123.165 121.223 -0.012 0.000 2.272 308 L HA 0.372 4.709 4.340 -0.005 0.000 0.289 308 L C -0.479 176.390 176.870 -0.002 0.000 1.032 308 L CA -0.672 54.169 54.840 0.001 0.000 0.810 308 L CB 1.596 43.663 42.059 0.014 0.000 1.205 308 L HN 0.167 nan 8.230 nan 0.000 0.422 309 V N 6.405 126.318 119.914 -0.002 0.000 2.328 309 V HA 0.551 4.668 4.120 -0.005 0.000 0.278 309 V C -0.094 176.001 176.094 0.002 0.000 1.021 309 V CA -0.442 61.857 62.300 -0.002 0.000 0.838 309 V CB 1.236 33.056 31.823 -0.005 0.000 0.999 309 V HN 0.628 nan 8.190 nan 0.000 0.447 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 310 L CA 0.000 54.843 54.840 0.004 0.000 0.813 310 L CB 0.000 42.063 42.059 0.006 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502