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 1za1_1_C 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.910 19.000 -0.151 0.000 0.831 2 N N 0.970 119.679 118.700 0.015 0.000 2.444 2 N HA 0.439 5.179 4.740 -0.000 0.000 0.255 2 N C -1.929 173.635 175.510 0.090 0.000 1.255 2 N CA -0.801 52.280 53.050 0.052 0.000 0.933 2 N CB 0.370 38.892 38.487 0.059 0.000 1.143 2 N HN 0.190 nan 8.380 nan 0.000 0.453 3 P HA -0.076 nan 4.420 nan 0.000 0.226 3 P C 0.430 177.770 177.300 0.066 0.000 1.146 3 P CA 1.079 64.217 63.100 0.063 0.000 0.773 3 P CB 0.187 31.914 31.700 0.044 0.000 0.772 4 L N -3.617 117.655 121.223 0.081 0.000 2.693 4 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 4 L C 0.575 177.484 176.870 0.065 0.000 1.127 4 L CA -0.660 54.217 54.840 0.061 0.000 0.914 4 L CB -0.260 41.835 42.059 0.059 0.000 1.193 4 L HN -0.052 nan 8.230 nan 0.000 0.502 5 Y N 2.564 122.860 120.300 -0.007 0.000 2.632 5 Y HA -0.082 4.468 4.550 -0.000 0.000 0.329 5 Y C 1.100 176.978 175.900 -0.036 0.000 1.174 5 Y CA -0.085 58.007 58.100 -0.014 0.000 1.469 5 Y CB 0.291 38.746 38.460 -0.008 0.000 1.242 5 Y HN 0.179 nan 8.280 nan 0.000 0.540 6 Q N 1.865 121.201 119.800 -0.773 0.000 2.439 6 Q HA -0.268 4.071 4.340 -0.000 0.000 0.247 6 Q C -0.617 175.137 176.000 -0.411 0.000 0.899 6 Q CA 1.163 56.578 55.803 -0.647 0.000 1.201 6 Q CB -1.050 27.219 28.738 -0.781 0.000 1.608 6 Q HN 0.647 nan 8.270 nan 0.000 0.563 7 K N 0.906 121.141 120.400 -0.275 0.000 2.098 7 K HA 0.364 4.684 4.320 -0.000 0.000 0.261 7 K C 0.312 176.774 176.600 -0.231 0.000 0.987 7 K CA -0.566 55.582 56.287 -0.232 0.000 0.916 7 K CB 0.775 33.227 32.500 -0.081 0.000 1.039 7 K HN 0.112 nan 8.250 nan 0.000 0.455 8 H N 1.611 120.664 119.070 -0.028 0.000 2.615 8 H HA 0.216 4.772 4.556 -0.000 0.000 0.363 8 H C 0.090 175.423 175.328 0.009 0.000 1.148 8 H CA -0.067 55.973 56.048 -0.015 0.000 1.401 8 H CB 0.885 30.636 29.762 -0.018 0.000 1.461 8 H HN 0.228 nan 8.280 nan 0.000 0.588 9 I N 4.355 125.014 120.570 0.149 0.000 2.555 9 I HA 0.051 4.221 4.170 -0.000 0.000 0.275 9 I C 0.593 176.776 176.117 0.109 0.000 1.082 9 I CA -0.088 61.282 61.300 0.116 0.000 1.167 9 I CB 0.178 38.251 38.000 0.122 0.000 1.312 9 I HN 0.465 nan 8.210 nan 0.000 0.493 10 I N 2.225 122.849 120.570 0.089 0.000 3.445 10 I HA 0.127 4.297 4.170 -0.000 0.000 0.288 10 I C 0.956 177.112 176.117 0.065 0.000 1.198 10 I CA 0.695 62.031 61.300 0.061 0.000 1.417 10 I CB 0.361 38.374 38.000 0.021 0.000 1.205 10 I HN 0.467 nan 8.210 nan 0.000 0.448 11 S N -0.761 114.978 115.700 0.066 0.000 2.536 11 S HA 0.352 4.822 4.470 -0.000 0.000 0.271 11 S C 0.421 175.064 174.600 0.070 0.000 1.134 11 S CA -0.574 57.665 58.200 0.065 0.000 0.897 11 S CB 1.046 64.272 63.200 0.042 0.000 1.094 11 S HN 0.096 nan 8.310 nan 0.000 0.473 12 I N 4.623 125.240 120.570 0.079 0.000 2.454 12 I HA -0.023 4.147 4.170 -0.000 0.000 0.254 12 I C 1.552 177.707 176.117 0.062 0.000 1.156 12 I CA 1.649 62.997 61.300 0.079 0.000 1.433 12 I CB -0.524 37.529 38.000 0.087 0.000 1.082 12 I HN 0.802 nan 8.210 nan 0.000 0.432 13 N N 0.130 118.862 118.700 0.052 0.000 2.520 13 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 13 N C 0.630 176.158 175.510 0.030 0.000 1.068 13 N CA 0.725 53.797 53.050 0.037 0.000 0.911 13 N CB 0.009 38.511 38.487 0.027 0.000 0.961 13 N HN 0.357 nan 8.380 nan 0.000 0.446 14 D N 0.176 120.598 120.400 0.036 0.000 2.360 14 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 14 D C 0.043 176.364 176.300 0.035 0.000 1.047 14 D CA 0.273 54.292 54.000 0.032 0.000 0.854 14 D CB 0.600 41.422 40.800 0.037 0.000 0.936 14 D HN 0.186 nan 8.370 nan 0.000 0.514 15 L N 1.063 122.311 121.223 0.042 0.000 2.309 15 L HA 0.291 4.631 4.340 -0.000 0.000 0.282 15 L C 0.817 177.703 176.870 0.026 0.000 1.036 15 L CA -0.638 54.227 54.840 0.042 0.000 0.806 15 L CB 1.741 43.837 42.059 0.062 0.000 1.220 15 L HN -0.150 nan 8.230 nan 0.000 0.429 16 S N 2.111 117.819 115.700 0.013 0.000 2.693 16 S HA 0.323 4.792 4.470 -0.000 0.000 0.276 16 S C 0.966 175.542 174.600 -0.042 0.000 1.192 16 S CA -0.686 57.502 58.200 -0.019 0.000 0.994 16 S CB 1.595 64.784 63.200 -0.018 0.000 1.012 16 S HN 0.729 nan 8.310 nan 0.000 0.550 17 R N 0.349 120.774 120.500 -0.126 0.000 2.091 17 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 17 R C 0.993 177.238 176.300 -0.091 0.000 1.136 17 R CA 2.152 58.101 56.100 -0.251 0.000 0.959 17 R CB -0.605 29.449 30.300 -0.411 0.000 0.856 17 R HN 0.760 nan 8.270 nan 0.000 0.437 18 D N 0.422 120.795 120.400 -0.046 0.000 2.144 18 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 18 D C 1.390 177.714 176.300 0.039 0.000 0.978 18 D CA 1.008 55.013 54.000 0.008 0.000 0.833 18 D CB -0.277 40.526 40.800 0.005 0.000 0.961 18 D HN 0.293 nan 8.370 nan 0.000 0.470 19 D N 0.777 121.197 120.400 0.035 0.000 2.092 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 19 D C 2.465 178.813 176.300 0.079 0.000 0.994 19 D CA 0.506 54.537 54.000 0.053 0.000 0.828 19 D CB -0.299 40.529 40.800 0.048 0.000 0.963 19 D HN 0.232 nan 8.370 nan 0.000 0.450 20 L N 0.673 121.957 121.223 0.101 0.000 2.012 20 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 20 L C 2.069 179.049 176.870 0.183 0.000 1.073 20 L CA 1.290 56.227 54.840 0.162 0.000 0.748 20 L CB -0.602 41.605 42.059 0.246 0.000 0.891 20 L HN 0.028 nan 8.230 nan 0.000 0.431 21 N N -0.232 118.582 118.700 0.190 0.000 2.166 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 21 N C 1.743 177.326 175.510 0.122 0.000 1.019 21 N CA 0.762 53.920 53.050 0.181 0.000 0.856 21 N CB -0.108 38.480 38.487 0.168 0.000 0.993 21 N HN 0.148 nan 8.380 nan 0.000 0.426 22 L N 0.748 122.027 121.223 0.094 0.000 2.046 22 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 22 L C 1.831 178.738 176.870 0.062 0.000 1.077 22 L CA 1.385 56.268 54.840 0.071 0.000 0.747 22 L CB -0.447 41.647 42.059 0.059 0.000 0.896 22 L HN -0.034 nan 8.230 nan 0.000 0.432 23 V N -0.108 119.847 119.914 0.067 0.000 2.307 23 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 23 V C 2.535 178.638 176.094 0.015 0.000 1.045 23 V CA 1.935 64.259 62.300 0.041 0.000 1.024 23 V CB -0.595 31.259 31.823 0.051 0.000 0.651 23 V HN 0.447 nan 8.190 nan 0.000 0.449 24 L N 0.100 121.367 121.223 0.074 0.000 2.201 24 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 24 L C 2.676 179.609 176.870 0.104 0.000 1.105 24 L CA 1.400 56.306 54.840 0.109 0.000 0.775 24 L CB -0.949 41.265 42.059 0.260 0.000 0.913 24 L HN 0.367 nan 8.230 nan 0.000 0.440 25 A N 0.080 122.955 122.820 0.092 0.000 1.929 25 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 25 A C 2.368 179.977 177.584 0.042 0.000 1.176 25 A CA 1.939 54.025 52.037 0.082 0.000 0.628 25 A CB -0.706 18.337 19.000 0.073 0.000 0.816 25 A HN 0.340 nan 8.150 nan 0.000 0.444 26 T N 0.359 114.923 114.554 0.017 0.000 2.821 26 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 26 T C 2.189 176.865 174.700 -0.040 0.000 1.046 26 T CA 1.324 63.425 62.100 0.001 0.000 1.139 26 T CB -0.358 68.515 68.868 0.007 0.000 0.871 26 T HN 0.563 nan 8.240 nan 0.000 0.454 27 A N 1.513 124.251 122.820 -0.138 0.000 1.902 27 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 27 A C 2.636 180.089 177.584 -0.218 0.000 1.181 27 A CA 1.757 53.602 52.037 -0.321 0.000 0.623 27 A CB -1.046 17.403 19.000 -0.919 0.000 0.818 27 A HN 0.503 nan 8.150 nan 0.000 0.443 28 A N -0.163 122.643 122.820 -0.024 0.000 1.930 28 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 28 A C 2.096 179.695 177.584 0.025 0.000 1.175 28 A CA 1.719 53.840 52.037 0.140 0.000 0.627 28 A CB -0.379 18.757 19.000 0.226 0.000 0.815 28 A HN 0.559 nan 8.150 nan 0.000 0.443 29 K N -0.268 120.143 120.400 0.019 0.000 2.026 29 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 29 K C 1.781 178.387 176.600 0.010 0.000 1.048 29 K CA 1.419 57.714 56.287 0.014 0.000 0.929 29 K CB -0.402 32.110 32.500 0.021 0.000 0.713 29 K HN 0.441 nan 8.250 nan 0.000 0.439 30 L N 1.200 122.437 121.223 0.024 0.000 2.141 30 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 30 L C 2.588 179.505 176.870 0.078 0.000 1.094 30 L CA 1.055 55.940 54.840 0.075 0.000 0.763 30 L CB -0.304 41.828 42.059 0.122 0.000 0.908 30 L HN 0.179 nan 8.230 nan 0.000 0.437 31 K N 0.506 120.856 120.400 -0.083 0.000 2.057 31 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 31 K C 2.126 178.599 176.600 -0.212 0.000 1.050 31 K CA 1.283 57.280 56.287 -0.482 0.000 0.935 31 K CB -0.019 31.922 32.500 -0.932 0.000 0.715 31 K HN 0.250 nan 8.250 nan 0.000 0.439 32 A N 0.656 123.413 122.820 -0.105 0.000 1.930 32 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 32 A C 0.831 178.409 177.584 -0.010 0.000 1.176 32 A CA 0.986 52.994 52.037 -0.048 0.000 0.632 32 A CB -0.202 18.783 19.000 -0.025 0.000 0.819 32 A HN 0.483 nan 8.150 nan 0.000 0.445 33 N N 0.283 118.987 118.700 0.007 0.000 2.682 33 N HA 0.340 5.080 4.740 -0.000 0.000 0.252 33 N C -3.223 172.313 175.510 0.043 0.000 1.081 33 N CA -1.613 51.451 53.050 0.023 0.000 0.844 33 N CB 1.328 39.827 38.487 0.019 0.000 1.167 33 N HN -0.016 nan 8.380 nan 0.000 0.523 34 P HA 0.043 nan 4.420 nan 0.000 0.271 34 P C -1.002 176.330 177.300 0.055 0.000 1.216 34 P CA 0.049 63.196 63.100 0.078 0.000 0.776 34 P CB 0.663 32.417 31.700 0.091 0.000 0.881 35 Q N 3.852 123.684 119.800 0.053 0.000 2.849 35 Q HA 0.167 4.507 4.340 -0.000 0.000 0.289 35 Q C -1.781 174.239 176.000 0.035 0.000 1.012 35 Q CA -1.491 54.334 55.803 0.036 0.000 0.899 35 Q CB 1.155 29.912 28.738 0.032 0.000 1.235 35 Q HN 0.433 nan 8.270 nan 0.000 0.457 36 P HA -0.112 nan 4.420 nan 0.000 0.236 36 P C 0.445 177.756 177.300 0.019 0.000 1.172 36 P CA 1.078 64.198 63.100 0.034 0.000 0.759 36 P CB 0.557 32.278 31.700 0.035 0.000 0.843 37 E N -1.736 118.467 120.200 0.004 0.000 2.601 37 E HA 0.133 4.483 4.350 -0.000 0.000 0.219 37 E C 1.427 178.008 176.600 -0.032 0.000 0.964 37 E CA -0.249 56.138 56.400 -0.023 0.000 1.050 37 E CB -0.672 29.009 29.700 -0.033 0.000 1.068 37 E HN -0.061 nan 8.360 nan 0.000 0.496 38 L N 0.232 121.451 121.223 -0.006 0.000 2.043 38 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 38 L C 1.072 177.940 176.870 -0.004 0.000 1.075 38 L CA 1.753 56.593 54.840 -0.001 0.000 0.752 38 L CB 0.067 42.137 42.059 0.018 0.000 0.891 38 L HN 0.206 nan 8.230 nan 0.000 0.432 39 L N -0.107 121.115 121.223 -0.001 0.000 3.017 39 L HA 0.147 4.487 4.340 -0.000 0.000 0.255 39 L C 0.493 177.355 176.870 -0.013 0.000 1.247 39 L CA -0.409 54.435 54.840 0.007 0.000 1.038 39 L CB -0.433 41.640 42.059 0.024 0.000 1.380 39 L HN 0.197 nan 8.230 nan 0.000 0.548 40 K N -0.072 120.280 120.400 -0.081 0.000 2.436 40 K HA 0.018 4.338 4.320 -0.000 0.000 0.275 40 K C 0.066 176.582 176.600 -0.141 0.000 0.999 40 K CA 0.282 56.476 56.287 -0.155 0.000 0.980 40 K CB 0.301 32.614 32.500 -0.311 0.000 0.919 40 K HN 0.333 nan 8.250 nan 0.000 0.484 41 H N -1.407 117.684 119.070 0.034 0.000 3.863 41 H HA -0.109 4.447 4.556 -0.000 0.000 0.160 41 H C -0.580 174.767 175.328 0.032 0.000 0.870 41 H CA 0.767 56.834 56.048 0.031 0.000 1.247 41 H CB -0.622 29.158 29.762 0.030 0.000 0.921 41 H HN 0.552 nan 8.280 nan 0.000 0.421 42 K N 1.893 122.373 120.400 0.133 0.000 2.172 42 K HA 0.518 4.838 4.320 -0.000 0.000 0.276 42 K C 0.013 176.652 176.600 0.065 0.000 1.013 42 K CA -0.395 55.944 56.287 0.087 0.000 0.913 42 K CB 2.277 34.813 32.500 0.061 0.000 1.055 42 K HN -0.039 nan 8.250 nan 0.000 0.461 43 V N 4.830 124.778 119.914 0.057 0.000 2.495 43 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 43 V C 0.087 176.199 176.094 0.031 0.000 1.031 43 V CA -0.817 61.509 62.300 0.044 0.000 0.871 43 V CB 1.459 33.314 31.823 0.054 0.000 0.988 43 V HN 0.570 nan 8.190 nan 0.000 0.432 44 I N 3.309 123.882 120.570 0.005 0.000 2.569 44 I HA 0.743 4.913 4.170 -0.000 0.000 0.296 44 I C 0.197 176.301 176.117 -0.022 0.000 1.028 44 I CA -0.763 60.529 61.300 -0.013 0.000 1.082 44 I CB 2.102 40.080 38.000 -0.038 0.000 1.264 44 I HN 0.654 nan 8.210 nan 0.000 0.429 45 A N 3.481 126.285 122.820 -0.027 0.000 2.274 45 A HA 0.541 4.860 4.320 -0.000 0.000 0.309 45 A C -0.107 177.406 177.584 -0.118 0.000 1.226 45 A CA -0.341 51.671 52.037 -0.042 0.000 0.853 45 A CB 0.979 19.982 19.000 0.005 0.000 1.146 45 A HN 0.610 nan 8.150 nan 0.000 0.518 46 S N 2.130 117.751 115.700 -0.132 0.000 2.567 46 S HA 0.334 4.804 4.470 -0.000 0.000 0.262 46 S C -0.577 173.870 174.600 -0.255 0.000 1.237 46 S CA -0.508 57.636 58.200 -0.095 0.000 1.093 46 S CB -0.790 62.413 63.200 0.005 0.000 1.095 46 S HN 0.701 nan 8.310 nan 0.000 0.489 47 C N 5.985 125.013 119.300 -0.454 0.000 2.135 47 C HA 0.448 4.908 4.460 -0.000 0.000 0.345 47 C C -0.209 174.336 174.990 -0.741 0.000 1.067 47 C CA -0.861 57.578 59.018 -0.966 0.000 1.517 47 C CB -2.160 25.221 27.740 -0.600 0.000 1.923 47 C HN 0.785 nan 8.230 nan 0.000 0.466 48 F N 2.582 122.099 119.950 -0.721 0.000 2.425 48 F HA 0.321 4.848 4.527 -0.000 0.000 0.354 48 F C 1.034 176.793 175.800 -0.069 0.000 1.162 48 F CA -1.072 56.783 58.000 -0.242 0.000 1.250 48 F CB -0.277 38.637 39.000 -0.143 0.000 1.579 48 F HN 0.508 nan 8.300 nan 0.000 0.589 49 F N 0.061 120.110 119.950 0.165 0.000 2.250 49 F HA -0.152 4.374 4.527 -0.000 0.000 0.301 49 F C 1.438 177.259 175.800 0.035 0.000 1.077 49 F CA 1.078 59.178 58.000 0.166 0.000 1.348 49 F CB -0.064 38.893 39.000 -0.073 0.000 1.040 49 F HN 0.253 nan 8.300 nan 0.000 0.509 50 E N 0.594 120.921 120.200 0.212 0.000 2.165 50 E HA 0.520 4.869 4.350 -0.000 0.000 0.266 50 E C -0.650 176.090 176.600 0.232 0.000 0.889 50 E CA -0.801 55.688 56.400 0.148 0.000 0.756 50 E CB 1.244 31.002 29.700 0.096 0.000 1.131 50 E HN 0.055 nan 8.360 nan 0.000 0.411 51 A N 3.298 126.222 122.820 0.172 0.000 2.511 51 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 51 A C 0.092 177.766 177.584 0.151 0.000 1.069 51 A CA 0.303 52.426 52.037 0.145 0.000 0.763 51 A CB 0.517 19.560 19.000 0.071 0.000 1.001 51 A HN 0.404 nan 8.150 nan 0.000 0.498 52 S N 1.805 117.562 115.700 0.096 0.000 2.548 52 S HA 0.268 4.738 4.470 -0.000 0.000 0.168 52 S C 0.868 175.414 174.600 -0.089 0.000 1.068 52 S CA 0.087 58.337 58.200 0.084 0.000 1.129 52 S CB -0.178 63.180 63.200 0.263 0.000 1.435 52 S HN 0.763 nan 8.310 nan 0.000 0.410 53 T N 3.362 117.867 114.554 -0.082 0.000 2.624 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 53 T C 1.851 176.506 174.700 -0.075 0.000 1.041 53 T CA 1.758 63.793 62.100 -0.109 0.000 1.159 53 T CB -0.246 68.589 68.868 -0.055 0.000 0.863 53 T HN 0.597 nan 8.240 nan 0.000 0.434 54 R N 0.115 120.615 120.500 0.000 0.000 2.083 54 R HA -0.106 4.233 4.340 -0.000 0.000 0.237 54 R C 2.659 178.997 176.300 0.063 0.000 1.137 54 R CA 1.772 57.894 56.100 0.038 0.000 0.951 54 R CB -0.458 29.889 30.300 0.078 0.000 0.851 54 R HN 0.333 nan 8.270 nan 0.000 0.434 55 T N -0.043 114.584 114.554 0.122 0.000 2.821 55 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 55 T C 1.704 176.544 174.700 0.235 0.000 1.046 55 T CA 1.188 63.441 62.100 0.256 0.000 1.139 55 T CB -0.142 69.008 68.868 0.470 0.000 0.871 55 T HN 0.294 nan 8.240 nan 0.000 0.454 56 R N 0.598 120.998 120.500 -0.166 0.000 2.066 56 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 56 R C 2.365 178.600 176.300 -0.108 0.000 1.131 56 R CA 1.067 56.873 56.100 -0.490 0.000 0.955 56 R CB -0.395 29.142 30.300 -1.271 0.000 0.851 56 R HN 0.334 nan 8.270 nan 0.000 0.432 57 L N 0.126 121.292 121.223 -0.096 0.000 2.017 57 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 57 L C 2.705 179.592 176.870 0.029 0.000 1.073 57 L CA 1.574 56.399 54.840 -0.026 0.000 0.745 57 L CB -0.613 41.427 42.059 -0.032 0.000 0.894 57 L HN 0.330 nan 8.230 nan 0.000 0.432 58 S N -0.193 115.531 115.700 0.039 0.000 2.353 58 S HA -0.229 4.240 4.470 -0.000 0.000 0.222 58 S C 1.984 176.615 174.600 0.052 0.000 1.035 58 S CA 1.448 59.658 58.200 0.017 0.000 1.025 58 S CB -0.336 62.864 63.200 -0.001 0.000 0.902 58 S HN 0.280 nan 8.310 nan 0.000 0.440 59 F N 1.997 121.979 119.950 0.052 0.000 2.134 59 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 59 F C 2.489 178.302 175.800 0.022 0.000 1.097 59 F CA 1.646 59.686 58.000 0.068 0.000 1.264 59 F CB -0.573 38.531 39.000 0.172 0.000 1.001 59 F HN 0.372 nan 8.300 nan 0.000 0.479 60 E N -1.139 119.198 120.200 0.228 0.000 2.072 60 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 60 E C 2.111 178.783 176.600 0.121 0.000 0.985 60 E CA 1.713 58.178 56.400 0.109 0.000 0.801 60 E CB -0.351 29.403 29.700 0.089 0.000 0.750 60 E HN 0.305 nan 8.360 nan 0.000 0.452 61 T N 0.830 115.460 114.554 0.126 0.000 2.684 61 T HA -0.160 4.189 4.350 -0.000 0.000 0.267 61 T C 2.151 176.888 174.700 0.061 0.000 1.036 61 T CA 1.524 63.689 62.100 0.109 0.000 1.148 61 T CB -0.256 68.627 68.868 0.026 0.000 0.863 61 T HN 0.065 nan 8.240 nan 0.000 0.436 62 S N 1.273 116.983 115.700 0.017 0.000 2.370 62 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 62 S C 2.108 176.722 174.600 0.024 0.000 1.033 62 S CA 1.303 59.495 58.200 -0.014 0.000 1.011 62 S CB -0.443 62.736 63.200 -0.035 0.000 0.852 62 S HN 0.414 nan 8.310 nan 0.000 0.457 63 M N 0.628 120.244 119.600 0.025 0.000 2.065 63 M HA -0.152 4.327 4.480 -0.000 0.000 0.259 63 M C 2.168 178.406 176.300 -0.103 0.000 1.069 63 M CA 1.494 56.757 55.300 -0.062 0.000 1.110 63 M CB -0.613 31.883 32.600 -0.172 0.000 1.328 63 M HN 0.329 nan 8.290 nan 0.000 0.405 64 H N -0.202 118.889 119.070 0.036 0.000 2.423 64 H HA -0.003 4.553 4.556 -0.000 0.000 0.297 64 H C 2.155 177.492 175.328 0.016 0.000 1.075 64 H CA 1.099 57.160 56.048 0.022 0.000 1.342 64 H CB -0.238 29.532 29.762 0.014 0.000 1.395 64 H HN 0.242 nan 8.280 nan 0.000 0.530 65 R N 0.683 121.253 120.500 0.117 0.000 2.193 65 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 65 R C 1.919 178.255 176.300 0.059 0.000 1.110 65 R CA 0.384 56.527 56.100 0.070 0.000 0.988 65 R CB -0.340 29.978 30.300 0.030 0.000 0.871 65 R HN 0.349 nan 8.270 nan 0.000 0.458 66 L N -0.848 120.404 121.223 0.049 0.000 2.640 66 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 66 L C 0.958 177.847 176.870 0.031 0.000 1.123 66 L CA 0.365 55.228 54.840 0.038 0.000 0.900 66 L CB 0.345 42.424 42.059 0.033 0.000 1.146 66 L HN 0.314 nan 8.230 nan 0.000 0.484 67 G N 0.302 109.132 108.800 0.049 0.000 2.157 67 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 67 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 67 G C 0.340 175.267 174.900 0.045 0.000 0.979 67 G CA 0.075 45.204 45.100 0.049 0.000 0.650 67 G HN 0.468 nan 8.290 nan 0.000 0.529 68 A N -0.101 122.731 122.820 0.020 0.000 2.286 68 A HA 0.844 5.164 4.320 -0.000 0.000 0.286 68 A C 0.767 178.341 177.584 -0.015 0.000 1.097 68 A CA 0.695 52.733 52.037 0.002 0.000 0.821 68 A CB 0.798 19.784 19.000 -0.023 0.000 1.076 68 A HN 0.970 nan 8.150 nan 0.000 0.490 69 S N -0.848 114.863 115.700 0.020 0.000 2.632 69 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 69 S C -0.325 174.257 174.600 -0.030 0.000 1.260 69 S CA -0.478 57.750 58.200 0.047 0.000 1.010 69 S CB 1.277 64.519 63.200 0.071 0.000 0.965 69 S HN 0.630 nan 8.310 nan 0.000 0.534 70 V N 1.757 121.670 119.914 -0.002 0.000 2.841 70 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 70 V C -0.611 175.498 176.094 0.025 0.000 1.090 70 V CA -0.752 61.532 62.300 -0.027 0.000 0.930 70 V CB 1.824 33.602 31.823 -0.075 0.000 1.014 70 V HN 0.799 nan 8.190 nan 0.000 0.425 71 V N 0.345 120.269 119.914 0.016 0.000 3.049 71 V HA 1.151 5.270 4.120 -0.000 0.000 0.309 71 V C -0.093 176.007 176.094 0.009 0.000 1.148 71 V CA 0.176 62.496 62.300 0.033 0.000 0.990 71 V CB 1.439 33.294 31.823 0.053 0.000 1.039 71 V HN 1.537 nan 8.190 nan 0.000 0.430 72 G N 1.554 110.365 108.800 0.018 0.000 2.336 72 G HA2 0.720 4.680 3.960 -0.000 0.000 0.286 72 G HA3 0.720 4.680 3.960 -0.000 0.000 0.286 72 G C -1.555 173.344 174.900 -0.002 0.000 1.269 72 G CA 0.065 45.109 45.100 -0.094 0.000 0.873 72 G HN 2.135 nan 8.290 nan 0.000 0.494 73 F N -1.773 118.161 119.950 -0.027 0.000 2.779 73 F HA 0.888 5.415 4.527 -0.000 0.000 0.316 73 F C -0.409 175.377 175.800 -0.024 0.000 1.164 73 F CA -1.074 56.898 58.000 -0.046 0.000 0.924 73 F CB 1.293 40.239 39.000 -0.091 0.000 1.348 73 F HN 0.687 nan 8.300 nan 0.000 0.467 74 S N -0.016 115.816 115.700 0.220 0.000 2.627 74 S HA 0.584 5.054 4.470 -0.000 0.000 0.283 74 S C -1.373 173.355 174.600 0.213 0.000 1.127 74 S CA -0.447 57.852 58.200 0.164 0.000 0.863 74 S CB 1.887 65.105 63.200 0.030 0.000 1.121 74 S HN 1.129 nan 8.310 nan 0.000 0.479 75 D N 0.500 121.006 120.400 0.177 0.000 7.360 75 D HA -0.205 4.435 4.640 -0.000 0.000 0.335 75 D C -0.318 176.047 176.300 0.110 0.000 2.731 75 D CA 1.087 55.162 54.000 0.125 0.000 1.590 75 D CB -0.588 40.256 40.800 0.074 0.000 1.192 75 D HN 0.474 nan 8.370 nan 0.000 1.286 76 S N -0.526 115.209 115.700 0.059 0.000 2.977 76 S HA 0.586 5.056 4.470 -0.000 0.000 0.250 76 S C 0.451 175.052 174.600 0.002 0.000 1.005 76 S CA 0.140 58.350 58.200 0.018 0.000 1.081 76 S CB 1.024 64.246 63.200 0.037 0.000 1.018 76 S HN 0.671 nan 8.310 nan 0.000 0.539 77 A N 1.351 124.176 122.820 0.007 0.000 2.390 77 A HA 0.317 4.637 4.320 -0.000 0.000 0.232 77 A C 1.339 178.920 177.584 -0.005 0.000 1.233 77 A CA 0.018 52.056 52.037 0.001 0.000 0.907 77 A CB 0.107 19.110 19.000 0.006 0.000 0.967 77 A HN 0.399 nan 8.150 nan 0.000 0.512 78 N N -0.855 117.840 118.700 -0.008 0.000 2.529 78 N HA 0.027 4.767 4.740 -0.000 0.000 0.231 78 N C 0.064 175.551 175.510 -0.037 0.000 1.072 78 N CA 0.492 53.534 53.050 -0.012 0.000 0.854 78 N CB -0.337 38.153 38.487 0.004 0.000 1.465 78 N HN 0.151 nan 8.380 nan 0.000 0.452 79 T N 1.632 116.147 114.554 -0.065 0.000 2.937 79 T HA 0.104 4.453 4.350 -0.000 0.000 0.316 79 T C 1.022 175.643 174.700 -0.132 0.000 1.079 79 T CA 0.252 62.260 62.100 -0.154 0.000 1.131 79 T CB 0.642 69.328 68.868 -0.303 0.000 1.000 79 T HN 0.256 nan 8.240 nan 0.000 0.549 80 S N 2.144 117.757 115.700 -0.146 0.000 2.592 80 S HA 0.382 4.852 4.470 -0.000 0.000 0.243 80 S C -0.020 174.512 174.600 -0.113 0.000 1.160 80 S CA -0.668 57.472 58.200 -0.099 0.000 1.145 80 S CB -0.351 62.809 63.200 -0.065 0.000 0.909 80 S HN 0.599 nan 8.310 nan 0.000 0.487 81 L N 1.250 122.374 121.223 -0.164 0.000 3.025 81 L HA 0.560 4.900 4.340 -0.000 0.000 0.307 81 L C 0.864 177.693 176.870 -0.070 0.000 1.303 81 L CA 0.159 54.915 54.840 -0.139 0.000 0.817 81 L CB 0.545 42.462 42.059 -0.236 0.000 1.227 81 L HN 0.702 nan 8.230 nan 0.000 0.571 82 G N -0.337 108.440 108.800 -0.039 0.000 2.613 82 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.199 82 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.199 82 G C 0.907 175.809 174.900 0.003 0.000 0.991 82 G CA 0.134 45.238 45.100 0.008 0.000 0.756 82 G HN 0.307 nan 8.290 nan 0.000 0.515 83 K N 1.473 121.861 120.400 -0.021 0.000 2.228 83 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 83 K C 0.525 177.117 176.600 -0.012 0.000 1.045 83 K CA 1.849 58.126 56.287 -0.017 0.000 0.931 83 K CB -0.260 32.222 32.500 -0.030 0.000 0.727 83 K HN 0.556 nan 8.250 nan 0.000 0.458 84 K N -2.571 117.820 120.400 -0.015 0.000 2.370 84 K HA 0.199 4.519 4.320 -0.000 0.000 0.315 84 K C -0.147 176.442 176.600 -0.018 0.000 1.589 84 K CA -0.256 56.022 56.287 -0.015 0.000 0.963 84 K CB 0.593 33.085 32.500 -0.014 0.000 1.424 84 K HN 0.104 nan 8.250 nan 0.000 0.467 85 G N 1.610 110.398 108.800 -0.021 0.000 3.826 85 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.194 85 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.194 85 G C -0.756 174.124 174.900 -0.033 0.000 2.087 85 G CA -0.332 44.753 45.100 -0.025 0.000 1.230 85 G HN 0.458 nan 8.290 nan 0.000 0.393 86 E N 2.723 122.903 120.200 -0.034 0.000 2.376 86 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 86 E C 0.976 177.541 176.600 -0.059 0.000 1.009 86 E CA 0.416 56.789 56.400 -0.045 0.000 0.902 86 E CB 0.518 30.195 29.700 -0.038 0.000 0.972 86 E HN 0.518 nan 8.360 nan 0.000 0.439 87 T N 1.568 116.067 114.554 -0.092 0.000 2.856 87 T HA -0.010 4.340 4.350 -0.000 0.000 0.306 87 T C 1.179 175.784 174.700 -0.159 0.000 1.062 87 T CA -0.717 61.303 62.100 -0.133 0.000 1.083 87 T CB 0.842 69.599 68.868 -0.185 0.000 0.984 87 T HN 0.508 nan 8.240 nan 0.000 0.542 88 L N 1.881 122.987 121.223 -0.194 0.000 2.131 88 L HA 0.133 4.472 4.340 -0.000 0.000 0.210 88 L C 2.673 179.360 176.870 -0.306 0.000 1.092 88 L CA 2.134 56.836 54.840 -0.230 0.000 0.759 88 L CB -1.438 40.427 42.059 -0.324 0.000 0.903 88 L HN 0.933 nan 8.230 nan 0.000 0.435 89 A N -0.669 121.852 122.820 -0.497 0.000 1.908 89 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 89 A C 2.001 179.211 177.584 -0.622 0.000 1.181 89 A CA 2.013 53.458 52.037 -0.986 0.000 0.627 89 A CB -0.815 17.162 19.000 -1.704 0.000 0.818 89 A HN 0.512 nan 8.150 nan 0.000 0.445 90 D N -0.805 119.372 120.400 -0.372 0.000 2.117 90 D HA -0.062 4.577 4.640 -0.000 0.000 0.198 90 D C 2.063 178.292 176.300 -0.119 0.000 0.982 90 D CA 1.730 55.611 54.000 -0.197 0.000 0.828 90 D CB -0.678 40.040 40.800 -0.136 0.000 0.967 90 D HN 0.384 nan 8.370 nan 0.000 0.464 91 T N 1.218 115.721 114.554 -0.085 0.000 2.759 91 T HA -0.118 4.231 4.350 -0.000 0.000 0.269 91 T C 1.862 176.573 174.700 0.018 0.000 1.042 91 T CA 0.600 62.704 62.100 0.008 0.000 1.140 91 T CB 0.015 68.961 68.868 0.132 0.000 0.864 91 T HN 0.090 nan 8.240 nan 0.000 0.455 92 I N 1.369 121.933 120.570 -0.010 0.000 2.286 92 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 92 I C 2.602 178.719 176.117 -0.000 0.000 1.104 92 I CA 1.002 62.316 61.300 0.023 0.000 1.397 92 I CB -1.480 36.544 38.000 0.040 0.000 1.072 92 I HN 0.170 nan 8.210 nan 0.000 0.417 93 S N 0.829 116.525 115.700 -0.006 0.000 2.383 93 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 93 S C 2.248 176.807 174.600 -0.069 0.000 1.030 93 S CA 1.152 59.363 58.200 0.019 0.000 1.002 93 S CB -0.368 62.857 63.200 0.043 0.000 0.829 93 S HN 0.240 nan 8.310 nan 0.000 0.467 94 V N 2.098 121.939 119.914 -0.122 0.000 2.229 94 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 94 V C 2.117 177.889 176.094 -0.537 0.000 1.042 94 V CA 1.527 63.672 62.300 -0.259 0.000 1.000 94 V CB -0.619 31.079 31.823 -0.209 0.000 0.637 94 V HN 0.436 nan 8.190 nan 0.000 0.446 95 I N 1.376 121.700 120.570 -0.410 0.000 2.248 95 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 95 I C 2.497 178.455 176.117 -0.265 0.000 1.107 95 I CA 1.976 63.027 61.300 -0.415 0.000 1.373 95 I CB -0.540 37.431 38.000 -0.049 0.000 1.055 95 I HN 0.499 nan 8.210 nan 0.000 0.418 96 S N -0.397 115.223 115.700 -0.133 0.000 2.547 96 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 96 S C 1.723 176.298 174.600 -0.042 0.000 0.980 96 S CA 1.124 59.298 58.200 -0.044 0.000 0.941 96 S CB -0.933 62.272 63.200 0.007 0.000 0.763 96 S HN 0.615 nan 8.310 nan 0.000 0.532 97 T N -2.627 111.852 114.554 -0.123 0.000 3.107 97 T HA 0.237 4.586 4.350 -0.000 0.000 0.249 97 T C 1.000 175.789 174.700 0.148 0.000 1.096 97 T CA -0.177 61.919 62.100 -0.007 0.000 1.012 97 T CB -0.382 68.484 68.868 -0.003 0.000 0.977 97 T HN 0.406 nan 8.240 nan 0.000 0.527 98 Y N 1.703 122.026 120.300 0.039 0.000 2.464 98 Y HA 0.454 5.004 4.550 -0.000 0.000 0.288 98 Y C 1.374 177.293 175.900 0.031 0.000 1.133 98 Y CA -1.112 57.009 58.100 0.034 0.000 1.223 98 Y CB -0.391 38.092 38.460 0.038 0.000 1.187 98 Y HN 0.293 nan 8.280 nan 0.000 0.539 99 V N -2.202 117.833 119.914 0.202 0.000 3.096 99 V HA 0.488 4.608 4.120 -0.000 0.000 0.319 99 V C 0.415 176.554 176.094 0.074 0.000 1.103 99 V CA -0.720 61.654 62.300 0.123 0.000 1.016 99 V CB 2.029 33.917 31.823 0.108 0.000 1.090 99 V HN -0.004 nan 8.190 nan 0.000 0.449 100 D N 0.968 121.402 120.400 0.055 0.000 2.327 100 D HA 0.466 5.106 4.640 -0.000 0.000 0.205 100 D C 0.589 176.900 176.300 0.018 0.000 0.989 100 D CA 1.528 55.551 54.000 0.038 0.000 0.873 100 D CB 1.166 41.992 40.800 0.044 0.000 0.955 100 D HN 1.006 nan 8.370 nan 0.000 0.515 101 A N 0.229 123.058 122.820 0.016 0.000 2.594 101 A HA 0.584 4.903 4.320 -0.000 0.000 0.296 101 A C -1.563 176.014 177.584 -0.012 0.000 1.061 101 A CA -0.624 51.413 52.037 0.000 0.000 0.689 101 A CB 1.002 19.997 19.000 -0.008 0.000 1.280 101 A HN -0.000 nan 8.150 nan 0.000 0.406 102 I N 1.612 122.171 120.570 -0.018 0.000 2.406 102 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 102 I C -0.746 175.299 176.117 -0.120 0.000 0.999 102 I CA -0.979 60.294 61.300 -0.045 0.000 1.124 102 I CB 1.897 39.899 38.000 0.004 0.000 1.289 102 I HN 0.344 nan 8.210 nan 0.000 0.441 103 V N 7.687 127.466 119.914 -0.225 0.000 2.398 103 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 103 V C -0.028 175.828 176.094 -0.398 0.000 1.026 103 V CA -0.434 61.619 62.300 -0.412 0.000 0.868 103 V CB 1.604 32.993 31.823 -0.724 0.000 0.982 103 V HN 0.756 nan 8.190 nan 0.000 0.443 104 M N 4.494 123.873 119.600 -0.370 0.000 2.484 104 M HA 0.749 5.228 4.480 -0.000 0.000 0.289 104 M C -1.135 174.942 176.300 -0.371 0.000 1.206 104 M CA -0.827 54.270 55.300 -0.337 0.000 0.892 104 M CB 2.688 35.300 32.600 0.020 0.000 1.712 104 M HN 0.483 nan 8.290 nan 0.000 0.462 105 R N 1.376 121.621 120.500 -0.425 0.000 2.686 105 R HA 0.615 4.955 4.340 -0.000 0.000 0.286 105 R C -1.881 174.467 176.300 0.080 0.000 0.969 105 R CA -0.405 55.544 56.100 -0.253 0.000 0.898 105 R CB 1.629 31.673 30.300 -0.427 0.000 1.183 105 R HN 0.937 nan 8.270 nan 0.000 0.456 106 H N 4.122 123.184 119.070 -0.013 0.000 3.012 106 H HA 0.273 4.829 4.556 -0.000 0.000 0.367 106 H C -2.290 173.036 175.328 -0.003 0.000 1.211 106 H CA -1.801 54.259 56.048 0.019 0.000 1.139 106 H CB 2.936 32.625 29.762 -0.121 0.000 1.838 106 H HN 0.412 nan 8.280 nan 0.000 0.550 107 P HA -0.015 nan 4.420 nan 0.000 0.227 107 P C -0.270 177.115 177.300 0.140 0.000 1.161 107 P CA 0.686 63.820 63.100 0.057 0.000 0.788 107 P CB 1.139 32.824 31.700 -0.025 0.000 0.822 108 Q N 0.563 120.551 119.800 0.313 0.000 2.230 108 Q HA 0.253 4.592 4.340 -0.000 0.000 0.253 108 Q C -0.390 175.624 176.000 0.023 0.000 0.919 108 Q CA -0.687 55.189 55.803 0.121 0.000 0.908 108 Q CB 0.934 29.718 28.738 0.077 0.000 1.245 108 Q HN 0.006 nan 8.270 nan 0.000 0.437 109 E N 0.388 120.587 120.200 -0.001 0.000 2.414 109 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 109 E C 0.840 177.399 176.600 -0.067 0.000 1.000 109 E CA 1.356 57.742 56.400 -0.023 0.000 0.914 109 E CB 0.372 30.065 29.700 -0.012 0.000 0.948 109 E HN 0.843 nan 8.360 nan 0.000 0.444 110 G N 1.923 110.677 108.800 -0.076 0.000 2.195 110 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.246 110 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.246 110 G C 1.178 175.982 174.900 -0.161 0.000 0.984 110 G CA 0.627 45.668 45.100 -0.099 0.000 0.633 110 G HN 0.684 nan 8.290 nan 0.000 0.525 111 A N 0.603 123.271 122.820 -0.253 0.000 1.908 111 A HA 0.295 4.615 4.320 -0.000 0.000 0.218 111 A C 2.867 180.287 177.584 -0.273 0.000 1.181 111 A CA 3.096 54.875 52.037 -0.429 0.000 0.627 111 A CB -0.965 17.504 19.000 -0.885 0.000 0.818 111 A HN 1.853 nan 8.150 nan 0.000 0.445 112 A N -0.334 122.384 122.820 -0.170 0.000 1.902 112 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 112 A C 2.184 179.697 177.584 -0.120 0.000 1.181 112 A CA 2.126 54.095 52.037 -0.112 0.000 0.623 112 A CB -0.440 18.523 19.000 -0.062 0.000 0.818 112 A HN 0.530 nan 8.150 nan 0.000 0.443 113 R N -0.174 120.258 120.500 -0.112 0.000 2.073 113 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 113 R C 2.006 178.238 176.300 -0.112 0.000 1.134 113 R CA 1.750 57.780 56.100 -0.115 0.000 0.952 113 R CB -0.778 29.471 30.300 -0.085 0.000 0.850 113 R HN 0.484 nan 8.270 nan 0.000 0.433 114 L N -0.052 121.115 121.223 -0.092 0.000 2.042 114 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 114 L C 2.225 179.131 176.870 0.060 0.000 1.076 114 L CA 1.828 56.659 54.840 -0.015 0.000 0.749 114 L CB -0.525 41.500 42.059 -0.056 0.000 0.893 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -0.433 122.366 122.820 -0.035 0.000 1.908 115 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 115 A C 2.363 179.933 177.584 -0.023 0.000 1.181 115 A CA 2.400 54.439 52.037 0.004 0.000 0.627 115 A CB -1.395 17.579 19.000 -0.043 0.000 0.818 115 A HN 0.644 nan 8.150 nan 0.000 0.445 116 T N -1.910 112.524 114.554 -0.201 0.000 2.929 116 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 116 T C 1.288 175.833 174.700 -0.259 0.000 1.085 116 T CA 1.623 63.453 62.100 -0.449 0.000 1.125 116 T CB -0.441 67.864 68.868 -0.939 0.000 0.874 116 T HN 0.655 nan 8.240 nan 0.000 0.494 117 E N -0.403 119.682 120.200 -0.192 0.000 2.502 117 E HA 0.168 4.518 4.350 -0.000 0.000 0.194 117 E C 0.301 176.520 176.600 -0.635 0.000 1.062 117 E CA 0.360 56.538 56.400 -0.370 0.000 0.867 117 E CB 0.007 29.459 29.700 -0.413 0.000 0.888 117 E HN 0.667 nan 8.360 nan 0.000 0.510 118 F N -1.152 118.752 119.950 -0.075 0.000 2.856 118 F HA 0.082 4.609 4.527 -0.000 0.000 0.338 118 F C 1.586 177.364 175.800 -0.037 0.000 1.100 118 F CA -0.195 57.774 58.000 -0.053 0.000 1.150 118 F CB 0.996 39.960 39.000 -0.060 0.000 1.101 118 F HN -0.075 nan 8.300 nan 0.000 0.548 119 S N -1.056 114.701 115.700 0.096 0.000 2.557 119 S HA 0.485 4.954 4.470 -0.000 0.000 0.223 119 S C 1.537 176.177 174.600 0.066 0.000 0.969 119 S CA 0.268 58.518 58.200 0.083 0.000 0.927 119 S CB -0.339 62.916 63.200 0.092 0.000 0.806 119 S HN 0.506 nan 8.310 nan 0.000 0.489 120 G N 3.959 112.783 108.800 0.040 0.000 2.660 120 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.321 120 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.321 120 G C 0.603 175.527 174.900 0.041 0.000 1.246 120 G CA 0.538 45.653 45.100 0.025 0.000 1.000 120 G HN 0.755 nan 8.290 nan 0.000 0.550 121 N N 0.700 119.410 118.700 0.016 0.000 2.398 121 N HA 0.139 4.878 4.740 -0.000 0.000 0.188 121 N C 0.529 176.019 175.510 -0.033 0.000 1.122 121 N CA 0.835 53.874 53.050 -0.018 0.000 0.866 121 N CB 0.469 38.943 38.487 -0.022 0.000 0.970 121 N HN 0.511 nan 8.380 nan 0.000 0.462 122 V N 2.699 122.625 119.914 0.019 0.000 2.406 122 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 122 V C -2.146 173.977 176.094 0.048 0.000 1.043 122 V CA -1.591 60.719 62.300 0.016 0.000 0.915 122 V CB 1.219 33.063 31.823 0.035 0.000 0.988 122 V HN 0.024 nan 8.190 nan 0.000 0.466 123 P HA 0.137 nan 4.420 nan 0.000 0.268 123 P C -0.688 176.685 177.300 0.121 0.000 1.204 123 P CA 0.043 63.120 63.100 -0.038 0.000 0.768 123 P CB 0.608 32.231 31.700 -0.129 0.000 0.842 124 V N 5.292 125.404 119.914 0.330 0.000 2.398 124 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 124 V C 0.010 176.167 176.094 0.105 0.000 1.026 124 V CA -0.412 61.982 62.300 0.156 0.000 0.868 124 V CB 1.129 32.998 31.823 0.076 0.000 0.982 124 V HN 0.315 nan 8.190 nan 0.000 0.443 125 L N 4.504 125.740 121.223 0.022 0.000 2.298 125 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 125 L C 0.227 177.093 176.870 -0.006 0.000 1.013 125 L CA -0.206 54.656 54.840 0.037 0.000 0.824 125 L CB 1.335 43.417 42.059 0.039 0.000 1.221 125 L HN 0.535 nan 8.230 nan 0.000 0.418 126 N N 2.455 121.187 118.700 0.054 0.000 2.399 126 N HA 0.215 4.954 4.740 -0.000 0.000 0.259 126 N C 0.509 176.084 175.510 0.109 0.000 1.160 126 N CA 0.134 53.208 53.050 0.040 0.000 0.946 126 N CB 1.351 39.871 38.487 0.057 0.000 1.156 126 N HN 0.696 nan 8.380 nan 0.000 0.489 127 A N 2.515 125.338 122.820 0.006 0.000 2.370 127 A HA 0.503 4.823 4.320 -0.000 0.000 0.238 127 A C 0.712 178.219 177.584 -0.129 0.000 1.289 127 A CA 0.279 52.382 52.037 0.111 0.000 0.885 127 A CB -0.783 18.189 19.000 -0.048 0.000 0.961 127 A HN 0.861 nan 8.150 nan 0.000 0.499 128 G N 0.659 109.381 108.800 -0.130 0.000 2.957 128 G HA2 0.322 4.282 3.960 -0.000 0.000 0.636 128 G HA3 0.322 4.282 3.960 -0.000 0.000 0.636 128 G C -1.442 173.411 174.900 -0.079 0.000 1.401 128 G CA -0.253 44.713 45.100 -0.224 0.000 0.941 128 G HN 0.567 nan 8.290 nan 0.000 0.610 129 D N 1.748 122.131 120.400 -0.027 0.000 2.378 129 D HA 0.565 5.205 4.640 -0.000 0.000 0.265 129 D C 1.122 177.436 176.300 0.024 0.000 1.229 129 D CA 0.580 54.585 54.000 0.008 0.000 0.914 129 D CB 0.627 41.416 40.800 -0.019 0.000 1.140 129 D HN 1.946 nan 8.370 nan 0.000 0.516 130 G N 2.731 111.554 108.800 0.039 0.000 2.596 130 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.295 130 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.295 130 G C 0.779 175.706 174.900 0.045 0.000 1.240 130 G CA 0.729 45.855 45.100 0.043 0.000 0.985 130 G HN 1.166 nan 8.290 nan 0.000 0.555 131 S N 0.749 116.484 115.700 0.058 0.000 2.710 131 S HA 0.216 4.685 4.470 -0.000 0.000 0.224 131 S C 1.234 175.893 174.600 0.098 0.000 0.948 131 S CA 1.061 59.313 58.200 0.087 0.000 0.949 131 S CB 0.202 63.470 63.200 0.114 0.000 0.778 131 S HN 0.884 nan 8.310 nan 0.000 0.498 132 N N 1.373 120.116 118.700 0.071 0.000 2.358 132 N HA 0.107 4.847 4.740 -0.000 0.000 0.209 132 N C 0.207 175.774 175.510 0.095 0.000 1.033 132 N CA 0.818 53.910 53.050 0.070 0.000 1.021 132 N CB 0.146 38.652 38.487 0.031 0.000 1.244 132 N HN 0.264 nan 8.380 nan 0.000 0.523 133 Q N -0.929 118.921 119.800 0.084 0.000 2.416 133 Q HA 0.261 4.601 4.340 -0.000 0.000 0.279 133 Q C -1.131 174.971 176.000 0.170 0.000 1.101 133 Q CA -0.451 55.424 55.803 0.120 0.000 0.830 133 Q CB 1.761 30.557 28.738 0.097 0.000 1.402 133 Q HN 0.559 nan 8.270 nan 0.000 0.445 134 H N 1.091 120.212 119.070 0.086 0.000 2.927 134 H HA 0.183 4.738 4.556 -0.000 0.000 0.213 134 H C -2.149 173.244 175.328 0.108 0.000 1.363 134 H CA -1.658 54.452 56.048 0.104 0.000 1.369 134 H CB 0.516 30.342 29.762 0.107 0.000 2.040 134 H HN 0.276 nan 8.280 nan 0.000 0.544 135 P HA -0.175 nan 4.420 nan 0.000 0.216 135 P C 1.438 178.805 177.300 0.112 0.000 1.150 135 P CA 1.979 65.172 63.100 0.156 0.000 0.843 135 P CB 0.090 31.878 31.700 0.146 0.000 0.787 136 T N -3.306 111.331 114.554 0.138 0.000 2.995 136 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 136 T C 2.088 176.741 174.700 -0.078 0.000 1.091 136 T CA 0.987 63.109 62.100 0.037 0.000 1.128 136 T CB -0.704 68.179 68.868 0.026 0.000 0.891 136 T HN 0.023 nan 8.240 nan 0.000 0.492 137 Q N 1.459 121.109 119.800 -0.250 0.000 2.119 137 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 137 Q C 2.249 178.208 176.000 -0.067 0.000 0.972 137 Q CA 2.052 57.674 55.803 -0.302 0.000 0.847 137 Q CB -0.984 27.344 28.738 -0.684 0.000 0.903 137 Q HN 0.547 nan 8.270 nan 0.000 0.433 138 T N 0.687 115.225 114.554 -0.028 0.000 2.777 138 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 138 T C 1.659 176.407 174.700 0.079 0.000 1.040 138 T CA 1.160 63.285 62.100 0.042 0.000 1.141 138 T CB -0.202 68.701 68.868 0.058 0.000 0.868 138 T HN 0.214 nan 8.240 nan 0.000 0.444 139 L N 1.120 122.388 121.223 0.075 0.000 2.046 139 L HA -0.027 4.312 4.340 -0.000 0.000 0.208 139 L C 2.500 179.455 176.870 0.141 0.000 1.077 139 L CA 1.070 55.970 54.840 0.101 0.000 0.747 139 L CB -0.551 41.549 42.059 0.068 0.000 0.896 139 L HN 0.307 nan 8.230 nan 0.000 0.432 140 L N -0.953 120.339 121.223 0.115 0.000 2.056 140 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 140 L C 1.993 179.006 176.870 0.239 0.000 1.078 140 L CA 1.693 56.644 54.840 0.185 0.000 0.749 140 L CB -0.486 41.632 42.059 0.097 0.000 0.901 140 L HN 0.237 nan 8.230 nan 0.000 0.433 141 D N 0.792 121.309 120.400 0.195 0.000 2.097 141 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 141 D C 2.435 178.849 176.300 0.191 0.000 0.989 141 D CA 1.628 55.767 54.000 0.232 0.000 0.827 141 D CB -0.305 40.633 40.800 0.231 0.000 0.966 141 D HN 0.387 nan 8.370 nan 0.000 0.456 142 L N -0.228 121.091 121.223 0.159 0.000 2.083 142 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 142 L C 2.337 179.308 176.870 0.168 0.000 1.083 142 L CA 0.599 55.512 54.840 0.121 0.000 0.752 142 L CB -0.344 41.788 42.059 0.121 0.000 0.899 142 L HN -0.016 nan 8.230 nan 0.000 0.433 143 F N 0.995 120.992 119.950 0.078 0.000 2.134 143 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 143 F C 2.454 178.316 175.800 0.103 0.000 1.097 143 F CA 1.983 60.036 58.000 0.087 0.000 1.264 143 F CB -0.657 38.411 39.000 0.114 0.000 1.001 143 F HN -0.052 nan 8.300 nan 0.000 0.479 144 T N 1.513 116.112 114.554 0.076 0.000 2.746 144 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 144 T C 2.191 176.871 174.700 -0.032 0.000 1.039 144 T CA 1.977 64.084 62.100 0.012 0.000 1.142 144 T CB -0.480 68.513 68.868 0.208 0.000 0.866 144 T HN 0.277 nan 8.240 nan 0.000 0.444 145 I N 1.028 121.605 120.570 0.011 0.000 2.179 145 I HA -0.219 3.950 4.170 -0.000 0.000 0.242 145 I C 2.898 178.954 176.117 -0.102 0.000 1.088 145 I CA 1.408 62.686 61.300 -0.037 0.000 1.357 145 I CB -0.462 37.530 38.000 -0.014 0.000 1.051 145 I HN 0.274 nan 8.210 nan 0.000 0.409 146 Q N 1.002 120.743 119.800 -0.099 0.000 2.135 146 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 146 Q C 2.146 178.061 176.000 -0.142 0.000 0.981 146 Q CA 1.933 57.672 55.803 -0.107 0.000 0.856 146 Q CB -0.060 28.654 28.738 -0.040 0.000 0.902 146 Q HN 0.526 nan 8.270 nan 0.000 0.425 147 E N -0.688 119.370 120.200 -0.237 0.000 2.107 147 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 147 E C 1.712 178.185 176.600 -0.210 0.000 0.982 147 E CA 1.622 57.855 56.400 -0.278 0.000 0.809 147 E CB 0.128 29.512 29.700 -0.527 0.000 0.756 147 E HN 0.572 nan 8.360 nan 0.000 0.459 148 T N -1.945 112.471 114.554 -0.231 0.000 3.054 148 T HA 0.041 4.391 4.350 -0.000 0.000 0.259 148 T C 1.579 176.137 174.700 -0.236 0.000 1.092 148 T CA 0.190 62.103 62.100 -0.311 0.000 1.121 148 T CB 0.310 68.874 68.868 -0.507 0.000 0.912 148 T HN 0.003 nan 8.240 nan 0.000 0.489 149 Q N 0.362 120.058 119.800 -0.174 0.000 2.350 149 Q HA 0.334 4.674 4.340 -0.000 0.000 0.225 149 Q C 1.871 177.808 176.000 -0.105 0.000 0.878 149 Q CA 0.769 56.492 55.803 -0.133 0.000 0.935 149 Q CB 0.522 29.192 28.738 -0.114 0.000 1.099 149 Q HN 0.694 nan 8.270 nan 0.000 0.527 150 G N 2.556 111.294 108.800 -0.103 0.000 2.184 150 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 150 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 150 G C 0.262 175.127 174.900 -0.058 0.000 0.975 150 G CA 0.794 45.850 45.100 -0.073 0.000 0.642 150 G HN 0.422 nan 8.290 nan 0.000 0.536 151 R N -1.992 118.460 120.500 -0.079 0.000 2.747 151 R HA 0.741 5.081 4.340 -0.000 0.000 0.272 151 R C -0.199 176.003 176.300 -0.163 0.000 1.032 151 R CA -0.985 55.064 56.100 -0.085 0.000 0.896 151 R CB 0.298 30.566 30.300 -0.053 0.000 1.253 151 R HN 0.199 nan 8.270 nan 0.000 0.461 152 L N -0.299 120.770 121.223 -0.257 0.000 2.966 152 L HA 0.369 4.709 4.340 -0.000 0.000 0.262 152 L C -0.650 176.014 176.870 -0.344 0.000 1.165 152 L CA -0.142 54.392 54.840 -0.509 0.000 0.978 152 L CB 0.643 41.947 42.059 -1.258 0.000 1.337 152 L HN 0.546 nan 8.230 nan 0.000 0.563 153 D N 0.268 120.603 120.400 -0.108 0.000 2.228 153 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 153 D C -0.172 176.122 176.300 -0.010 0.000 0.995 153 D CA -0.480 53.535 54.000 0.025 0.000 0.903 153 D CB 1.384 42.240 40.800 0.094 0.000 1.205 153 D HN -0.060 nan 8.370 nan 0.000 0.459 154 N N 0.025 118.724 118.700 -0.003 0.000 2.688 154 N HA -0.199 4.541 4.740 -0.000 0.000 0.258 154 N C -1.051 174.461 175.510 0.004 0.000 1.016 154 N CA 0.361 53.407 53.050 -0.007 0.000 0.747 154 N CB -0.959 37.538 38.487 0.017 0.000 0.895 154 N HN 0.305 nan 8.380 nan 0.000 0.543 155 L N -0.063 121.132 121.223 -0.047 0.000 2.333 155 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 155 L C 0.076 176.932 176.870 -0.023 0.000 1.010 155 L CA -0.963 53.873 54.840 -0.006 0.000 0.818 155 L CB 1.319 43.331 42.059 -0.079 0.000 1.306 155 L HN 0.185 nan 8.230 nan 0.000 0.430 156 H N 0.801 119.825 119.070 -0.076 0.000 2.597 156 H HA 0.468 5.024 4.556 -0.000 0.000 0.303 156 H C -0.890 174.442 175.328 0.007 0.000 1.057 156 H CA -0.337 55.726 56.048 0.025 0.000 1.261 156 H CB 1.332 31.136 29.762 0.069 0.000 1.397 156 H HN 0.085 nan 8.280 nan 0.000 0.461 157 V N 2.780 122.705 119.914 0.019 0.000 2.409 157 V HA 0.646 4.766 4.120 -0.000 0.000 0.291 157 V C 0.058 176.297 176.094 0.242 0.000 1.020 157 V CA -0.881 61.455 62.300 0.060 0.000 0.848 157 V CB 1.422 33.192 31.823 -0.089 0.000 0.990 157 V HN 0.906 nan 8.190 nan 0.000 0.430 158 A N 6.482 129.464 122.820 0.270 0.000 2.317 158 A HA 0.937 5.257 4.320 -0.000 0.000 0.327 158 A C -0.518 177.262 177.584 0.328 0.000 1.178 158 A CA -0.572 51.654 52.037 0.316 0.000 0.817 158 A CB 1.002 20.120 19.000 0.196 0.000 1.189 158 A HN 0.814 nan 8.150 nan 0.000 0.489 159 M N 2.624 122.459 119.600 0.392 0.000 2.253 159 M HA 0.488 4.967 4.480 -0.000 0.000 0.314 159 M C -1.248 175.233 176.300 0.303 0.000 1.019 159 M CA -0.513 55.012 55.300 0.375 0.000 0.932 159 M CB 2.155 35.004 32.600 0.415 0.000 1.606 159 M HN 0.390 nan 8.290 nan 0.000 0.430 160 V N 2.015 122.060 119.914 0.217 0.000 2.735 160 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 160 V C 0.367 176.493 176.094 0.054 0.000 1.061 160 V CA -0.116 62.276 62.300 0.153 0.000 0.913 160 V CB 1.330 33.268 31.823 0.191 0.000 1.005 160 V HN 1.129 nan 8.190 nan 0.000 0.428 161 G N 3.621 112.390 108.800 -0.051 0.000 2.456 161 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.204 161 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.204 161 G C -0.791 174.006 174.900 -0.172 0.000 1.193 161 G CA 0.031 45.064 45.100 -0.111 0.000 1.220 161 G HN 0.817 nan 8.290 nan 0.000 0.565 162 D N 1.893 122.244 120.400 -0.081 0.000 2.483 162 D HA 0.467 5.107 4.640 -0.000 0.000 0.220 162 D C 1.759 178.010 176.300 -0.082 0.000 1.173 162 D CA -0.256 53.707 54.000 -0.061 0.000 0.964 162 D CB -0.141 40.685 40.800 0.042 0.000 1.046 162 D HN 0.399 nan 8.370 nan 0.000 0.517 163 L N 2.663 123.804 121.223 -0.138 0.000 2.418 163 L HA 0.055 4.395 4.340 -0.000 0.000 0.218 163 L C 2.314 179.121 176.870 -0.104 0.000 1.125 163 L CA 0.209 54.955 54.840 -0.158 0.000 0.835 163 L CB -0.101 41.806 42.059 -0.252 0.000 0.953 163 L HN 0.297 nan 8.230 nan 0.000 0.454 164 K N 0.413 120.702 120.400 -0.184 0.000 2.001 164 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 164 K C 1.842 178.284 176.600 -0.264 0.000 1.048 164 K CA 1.657 57.760 56.287 -0.306 0.000 0.932 164 K CB -0.046 32.121 32.500 -0.555 0.000 0.715 164 K HN 0.126 nan 8.250 nan 0.000 0.437 165 Y N 0.038 120.360 120.300 0.036 0.000 2.497 165 Y HA 0.256 4.806 4.550 -0.000 0.000 0.265 165 Y C 1.044 176.883 175.900 -0.101 0.000 1.111 165 Y CA 0.080 58.194 58.100 0.022 0.000 1.288 165 Y CB 0.066 38.538 38.460 0.019 0.000 1.082 165 Y HN 0.045 nan 8.280 nan 0.000 0.536 166 G N 1.871 110.600 108.800 -0.120 0.000 2.367 166 G HA2 0.087 4.046 3.960 -0.000 0.000 0.282 166 G HA3 0.087 4.046 3.960 -0.000 0.000 0.282 166 G C 1.107 175.715 174.900 -0.486 0.000 1.140 166 G CA -0.436 44.541 45.100 -0.205 0.000 1.088 166 G HN 0.502 nan 8.290 nan 0.000 0.431 167 R N 1.419 121.798 120.500 -0.202 0.000 2.152 167 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 167 R C 1.652 177.908 176.300 -0.072 0.000 1.117 167 R CA 1.558 57.584 56.100 -0.123 0.000 0.981 167 R CB -0.584 29.755 30.300 0.065 0.000 0.870 167 R HN 0.353 nan 8.270 nan 0.000 0.451 168 T N 1.525 116.062 114.554 -0.028 0.000 2.777 168 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 168 T C 1.961 176.622 174.700 -0.064 0.000 1.040 168 T CA 1.747 63.864 62.100 0.028 0.000 1.141 168 T CB -0.106 68.840 68.868 0.129 0.000 0.868 168 T HN 0.345 nan 8.240 nan 0.000 0.444 169 V N -0.409 119.420 119.914 -0.141 0.000 2.591 169 V HA -0.087 4.032 4.120 -0.000 0.000 0.249 169 V C 2.020 178.053 176.094 -0.101 0.000 1.053 169 V CA 1.370 63.567 62.300 -0.172 0.000 1.068 169 V CB -1.264 30.483 31.823 -0.127 0.000 0.689 169 V HN 0.591 nan 8.190 nan 0.000 0.462 170 H N 0.644 119.639 119.070 -0.124 0.000 2.353 170 H HA -0.128 4.427 4.556 -0.000 0.000 0.300 170 H C 2.737 178.014 175.328 -0.085 0.000 1.090 170 H CA 1.548 57.509 56.048 -0.145 0.000 1.327 170 H CB -0.001 29.728 29.762 -0.054 0.000 1.383 170 H HN 0.507 nan 8.280 nan 0.000 0.508 171 S N 0.487 116.241 115.700 0.091 0.000 2.368 171 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 171 S C 2.095 176.713 174.600 0.030 0.000 1.029 171 S CA 0.849 59.090 58.200 0.070 0.000 0.988 171 S CB -0.248 63.000 63.200 0.079 0.000 0.838 171 S HN 0.237 nan 8.310 nan 0.000 0.462 172 L N 1.629 122.835 121.223 -0.029 0.000 2.093 172 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 172 L C 2.313 179.187 176.870 0.007 0.000 1.085 172 L CA 2.211 57.023 54.840 -0.048 0.000 0.755 172 L CB -1.393 40.526 42.059 -0.234 0.000 0.904 172 L HN 0.278 nan 8.230 nan 0.000 0.435 173 T N -0.675 113.847 114.554 -0.053 0.000 2.746 173 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 173 T C 1.828 176.485 174.700 -0.072 0.000 1.039 173 T CA 1.444 63.457 62.100 -0.145 0.000 1.142 173 T CB -0.174 68.493 68.868 -0.334 0.000 0.866 173 T HN 0.417 nan 8.240 nan 0.000 0.444 174 Q N 0.790 120.572 119.800 -0.030 0.000 2.050 174 Q HA -0.046 4.293 4.340 -0.000 0.000 0.202 174 Q C 2.813 178.865 176.000 0.087 0.000 0.980 174 Q CA 1.599 57.413 55.803 0.019 0.000 0.840 174 Q CB -0.566 28.196 28.738 0.039 0.000 0.898 174 Q HN 0.577 nan 8.270 nan 0.000 0.424 175 A N 1.161 124.050 122.820 0.114 0.000 1.877 175 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 175 A C 2.217 179.986 177.584 0.309 0.000 1.186 175 A CA 1.186 53.335 52.037 0.186 0.000 0.620 175 A CB -0.806 18.298 19.000 0.173 0.000 0.822 175 A HN 0.301 nan 8.150 nan 0.000 0.443 176 L N -0.800 120.600 121.223 0.294 0.000 2.201 176 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 176 L C 2.801 179.938 176.870 0.444 0.000 1.105 176 L CA 0.755 55.830 54.840 0.392 0.000 0.775 176 L CB -0.387 41.911 42.059 0.398 0.000 0.913 176 L HN 0.444 nan 8.230 nan 0.000 0.440 177 A N -0.346 122.668 122.820 0.322 0.000 2.239 177 A HA -0.123 4.197 4.320 -0.000 0.000 0.209 177 A C 2.052 179.738 177.584 0.171 0.000 1.171 177 A CA 0.947 53.129 52.037 0.241 0.000 0.768 177 A CB -0.279 18.787 19.000 0.111 0.000 0.790 177 A HN 0.332 nan 8.150 nan 0.000 0.478 178 K N -1.492 119.011 120.400 0.173 0.000 2.393 178 K HA 0.222 4.542 4.320 -0.000 0.000 0.193 178 K C -0.565 175.925 176.600 -0.182 0.000 1.026 178 K CA 0.023 56.290 56.287 -0.034 0.000 1.064 178 K CB 0.156 32.569 32.500 -0.146 0.000 0.833 178 K HN 0.468 nan 8.250 nan 0.000 0.521 179 F N 0.795 120.789 119.950 0.073 0.000 2.535 179 F HA 0.246 4.773 4.527 -0.000 0.000 0.367 179 F C 0.584 176.414 175.800 0.050 0.000 1.096 179 F CA -0.985 57.048 58.000 0.056 0.000 1.088 179 F CB 0.718 39.749 39.000 0.053 0.000 1.387 179 F HN -0.186 nan 8.300 nan 0.000 0.494 180 D N -0.665 119.878 120.400 0.239 0.000 2.198 180 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 180 D C 0.685 177.036 176.300 0.086 0.000 1.010 180 D CA 0.252 54.329 54.000 0.128 0.000 0.880 180 D CB 1.633 42.486 40.800 0.088 0.000 1.209 180 D HN 0.753 nan 8.370 nan 0.000 0.451 181 G N 1.655 110.484 108.800 0.049 0.000 2.187 181 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 181 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 181 G C 0.274 175.139 174.900 -0.059 0.000 1.000 181 G CA -0.110 44.991 45.100 0.001 0.000 0.718 181 G HN 0.469 nan 8.290 nan 0.000 0.519 182 N N 0.318 118.980 118.700 -0.063 0.000 2.525 182 N HA 0.459 5.199 4.740 -0.000 0.000 0.271 182 N C 0.574 175.855 175.510 -0.381 0.000 1.194 182 N CA 0.226 53.131 53.050 -0.243 0.000 0.964 182 N CB 0.540 38.880 38.487 -0.245 0.000 1.126 182 N HN 0.453 nan 8.380 nan 0.000 0.452 183 R N 1.228 121.368 120.500 -0.600 0.000 2.621 183 R HA 0.463 4.803 4.340 -0.000 0.000 0.292 183 R C -0.882 174.892 176.300 -0.876 0.000 0.969 183 R CA -0.595 55.139 56.100 -0.609 0.000 0.887 183 R CB 1.295 31.236 30.300 -0.599 0.000 1.180 183 R HN 0.382 nan 8.270 nan 0.000 0.450 184 F N 1.664 121.286 119.950 -0.546 0.000 2.480 184 F HA 0.439 4.965 4.527 -0.000 0.000 0.329 184 F C -0.447 174.722 175.800 -1.052 0.000 1.091 184 F CA -0.743 56.858 58.000 -0.665 0.000 0.972 184 F CB 1.282 39.858 39.000 -0.707 0.000 1.150 184 F HN 0.324 nan 8.300 nan 0.000 0.467 185 Y N 2.361 122.545 120.300 -0.194 0.000 2.331 185 Y HA 0.523 5.072 4.550 -0.000 0.000 0.334 185 Y C -1.093 174.821 175.900 0.024 0.000 0.960 185 Y CA -1.086 56.995 58.100 -0.032 0.000 1.130 185 Y CB 1.076 39.548 38.460 0.021 0.000 1.164 185 Y HN 0.298 nan 8.280 nan 0.000 0.458 186 F N 4.350 124.535 119.950 0.393 0.000 2.426 186 F HA 0.569 5.095 4.527 -0.000 0.000 0.348 186 F C -0.474 175.476 175.800 0.249 0.000 1.124 186 F CA -1.704 56.437 58.000 0.235 0.000 1.008 186 F CB 0.991 40.055 39.000 0.105 0.000 1.139 186 F HN 0.258 nan 8.300 nan 0.000 0.452 187 I N 3.537 124.348 120.570 0.402 0.000 2.437 187 I HA 0.701 4.871 4.170 -0.000 0.000 0.279 187 I C -0.390 175.787 176.117 0.100 0.000 1.028 187 I CA -0.090 61.419 61.300 0.347 0.000 1.142 187 I CB 1.069 39.308 38.000 0.398 0.000 1.266 187 I HN 0.690 nan 8.210 nan 0.000 0.461 188 A N 6.488 129.259 122.820 -0.082 0.000 2.604 188 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 188 A C -2.993 174.298 177.584 -0.489 0.000 1.067 188 A CA -1.439 50.257 52.037 -0.568 0.000 0.683 188 A CB 1.233 20.055 19.000 -0.296 0.000 1.281 188 A HN 0.311 nan 8.150 nan 0.000 0.407 189 P HA 0.158 nan 4.420 nan 0.000 0.269 189 P C -0.038 177.206 177.300 -0.092 0.000 1.209 189 P CA -0.021 62.974 63.100 -0.174 0.000 0.776 189 P CB 0.554 32.173 31.700 -0.134 0.000 0.876 190 D N 1.962 122.361 120.400 -0.002 0.000 2.221 190 D HA -0.169 4.470 4.640 -0.000 0.000 0.204 190 D C 1.651 177.931 176.300 -0.033 0.000 0.982 190 D CA 1.516 55.510 54.000 -0.010 0.000 0.857 190 D CB -0.255 40.557 40.800 0.021 0.000 0.934 190 D HN 0.408 nan 8.370 nan 0.000 0.475 191 A N 0.331 123.138 122.820 -0.021 0.000 2.121 191 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 191 A C 1.829 179.386 177.584 -0.045 0.000 1.154 191 A CA 0.599 52.629 52.037 -0.012 0.000 0.679 191 A CB -0.188 18.827 19.000 0.025 0.000 0.795 191 A HN 0.218 nan 8.150 nan 0.000 0.458 192 L N -0.488 120.678 121.223 -0.095 0.000 3.218 192 L HA 0.388 4.728 4.340 -0.000 0.000 0.279 192 L C 0.670 177.423 176.870 -0.197 0.000 1.287 192 L CA -0.495 54.259 54.840 -0.142 0.000 1.024 192 L CB 0.254 42.243 42.059 -0.116 0.000 1.409 192 L HN 0.260 nan 8.230 nan 0.000 0.580 193 A N 0.622 123.332 122.820 -0.183 0.000 2.466 193 A HA 0.295 4.615 4.320 -0.000 0.000 0.238 193 A C 0.234 177.639 177.584 -0.299 0.000 1.074 193 A CA -0.313 51.600 52.037 -0.206 0.000 0.774 193 A CB 0.231 19.140 19.000 -0.151 0.000 1.015 193 A HN 0.333 nan 8.150 nan 0.000 0.498 194 M N 2.610 121.966 119.600 -0.407 0.000 2.284 194 M HA 0.249 4.729 4.480 -0.000 0.000 0.351 194 M C -2.213 173.747 176.300 -0.566 0.000 1.443 194 M CA -1.564 53.370 55.300 -0.610 0.000 1.031 194 M CB -0.250 31.673 32.600 -1.129 0.000 1.893 194 M HN 0.332 nan 8.290 nan 0.000 0.456 195 P HA 0.008 nan 4.420 nan 0.000 0.266 195 P C -0.277 176.697 177.300 -0.544 0.000 1.195 195 P CA -0.044 62.743 63.100 -0.522 0.000 0.768 195 P CB 0.499 31.840 31.700 -0.599 0.000 0.838 196 Q N 3.028 122.639 119.800 -0.315 0.000 2.135 196 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 196 Q C 1.786 177.651 176.000 -0.226 0.000 0.981 196 Q CA 1.990 57.648 55.803 -0.242 0.000 0.856 196 Q CB -1.143 27.531 28.738 -0.107 0.000 0.902 196 Q HN 0.649 nan 8.270 nan 0.000 0.425 197 Y N -1.506 118.657 120.300 -0.229 0.000 2.207 197 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 197 Y C 1.714 177.469 175.900 -0.241 0.000 1.156 197 Y CA 1.257 59.236 58.100 -0.202 0.000 1.182 197 Y CB -0.643 37.704 38.460 -0.189 0.000 0.979 197 Y HN 0.115 nan 8.280 nan 0.000 0.521 198 I N 0.416 120.427 120.570 -0.932 0.000 2.353 198 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 198 I C 2.346 178.142 176.117 -0.536 0.000 1.119 198 I CA 1.035 61.876 61.300 -0.764 0.000 1.417 198 I CB -0.281 37.131 38.000 -0.979 0.000 1.078 198 I HN 0.266 nan 8.210 nan 0.000 0.421 199 L N -0.057 120.807 121.223 -0.599 0.000 2.093 199 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 199 L C 2.042 178.774 176.870 -0.230 0.000 1.085 199 L CA 1.044 55.502 54.840 -0.635 0.000 0.755 199 L CB -0.787 40.804 42.059 -0.779 0.000 0.904 199 L HN 0.262 nan 8.230 nan 0.000 0.435 200 D N -0.077 120.236 120.400 -0.145 0.000 2.097 200 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 200 D C 2.179 178.475 176.300 -0.006 0.000 0.989 200 D CA 1.129 55.116 54.000 -0.022 0.000 0.827 200 D CB -0.159 40.637 40.800 -0.006 0.000 0.966 200 D HN 0.179 nan 8.370 nan 0.000 0.456 201 M N 0.621 120.193 119.600 -0.046 0.000 2.108 201 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 201 M C 2.062 178.360 176.300 -0.003 0.000 1.066 201 M CA 1.206 56.492 55.300 -0.023 0.000 1.107 201 M CB -0.482 32.090 32.600 -0.047 0.000 1.356 201 M HN 0.014 nan 8.290 nan 0.000 0.406 202 L N -0.140 121.065 121.223 -0.030 0.000 2.005 202 L HA -0.250 4.090 4.340 -0.000 0.000 0.207 202 L C 2.207 179.180 176.870 0.172 0.000 1.072 202 L CA 1.403 56.282 54.840 0.066 0.000 0.744 202 L CB -1.078 41.002 42.059 0.034 0.000 0.895 202 L HN 0.237 nan 8.230 nan 0.000 0.433 203 D N 0.040 120.577 120.400 0.229 0.000 2.116 203 D HA -0.268 4.371 4.640 -0.000 0.000 0.193 203 D C 1.979 178.348 176.300 0.115 0.000 0.998 203 D CA 1.435 55.563 54.000 0.213 0.000 0.836 203 D CB -0.152 40.778 40.800 0.216 0.000 0.951 203 D HN 0.358 nan 8.370 nan 0.000 0.449 204 E N 0.517 120.767 120.200 0.084 0.000 2.171 204 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 204 E C 1.016 177.647 176.600 0.052 0.000 0.997 204 E CA 1.091 57.524 56.400 0.055 0.000 0.810 204 E CB 0.144 29.867 29.700 0.039 0.000 0.738 204 E HN 0.193 nan 8.360 nan 0.000 0.467 205 K N -1.080 119.358 120.400 0.064 0.000 2.410 205 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 205 K C 0.610 177.251 176.600 0.068 0.000 1.023 205 K CA 0.396 56.719 56.287 0.060 0.000 1.149 205 K CB 0.944 33.483 32.500 0.066 0.000 0.859 205 K HN 0.226 nan 8.250 nan 0.000 0.514 206 G N 2.281 111.124 108.800 0.073 0.000 2.249 206 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.273 206 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.273 206 G C 0.023 174.969 174.900 0.075 0.000 1.036 206 G CA -0.129 45.007 45.100 0.060 0.000 0.824 206 G HN 0.218 nan 8.290 nan 0.000 0.504 207 I N 0.637 121.286 120.570 0.131 0.000 2.331 207 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 207 I C 0.948 177.181 176.117 0.193 0.000 0.998 207 I CA -0.838 60.565 61.300 0.172 0.000 1.267 207 I CB 0.898 39.061 38.000 0.273 0.000 1.386 207 I HN 0.314 nan 8.210 nan 0.000 0.476 208 A N 8.794 131.657 122.820 0.072 0.000 2.401 208 A HA 0.578 4.898 4.320 -0.000 0.000 0.259 208 A C -0.475 177.132 177.584 0.038 0.000 1.103 208 A CA -0.335 51.676 52.037 -0.044 0.000 0.789 208 A CB 0.456 19.372 19.000 -0.141 0.000 1.035 208 A HN 0.857 nan 8.150 nan 0.000 0.491 209 W N 0.578 121.792 121.300 -0.144 0.000 3.118 209 W HA 0.677 5.337 4.660 -0.000 0.000 0.328 209 W C -0.959 175.419 176.519 -0.236 0.000 1.239 209 W CA -0.371 56.809 57.345 -0.275 0.000 1.176 209 W CB 0.932 30.282 29.460 -0.183 0.000 1.433 209 W HN 1.218 nan 8.180 nan 0.000 0.562 210 S N 1.029 116.735 115.700 0.009 0.000 2.537 210 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 210 S C -1.254 173.417 174.600 0.118 0.000 1.148 210 S CA -0.979 57.212 58.200 -0.015 0.000 0.868 210 S CB 1.719 64.840 63.200 -0.132 0.000 1.115 210 S HN 0.534 nan 8.310 nan 0.000 0.461 211 L N 3.204 124.476 121.223 0.081 0.000 2.375 211 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 211 L C 0.030 176.754 176.870 -0.244 0.000 1.107 211 L CA -0.544 54.373 54.840 0.128 0.000 0.806 211 L CB 0.552 42.735 42.059 0.207 0.000 1.146 211 L HN 0.706 nan 8.230 nan 0.000 0.447 212 H N 0.474 119.690 119.070 0.242 0.000 2.974 212 H HA 0.166 4.722 4.556 -0.000 0.000 0.366 212 H C -0.016 175.438 175.328 0.209 0.000 1.155 212 H CA -0.573 55.594 56.048 0.199 0.000 1.186 212 H CB 2.185 32.066 29.762 0.198 0.000 1.799 212 H HN 0.557 nan 8.280 nan 0.000 0.541 213 S N 1.365 117.226 115.700 0.268 0.000 2.428 213 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 213 S C 0.988 175.684 174.600 0.161 0.000 1.014 213 S CA 0.894 59.223 58.200 0.214 0.000 0.957 213 S CB 0.125 63.397 63.200 0.120 0.000 0.784 213 S HN 0.698 nan 8.310 nan 0.000 0.499 214 S N -0.670 115.115 115.700 0.141 0.000 2.588 214 S HA 0.585 5.055 4.470 -0.000 0.000 0.275 214 S C 0.328 174.970 174.600 0.070 0.000 1.130 214 S CA -0.798 57.433 58.200 0.052 0.000 0.855 214 S CB 0.775 63.961 63.200 -0.023 0.000 1.116 214 S HN -0.077 nan 8.310 nan 0.000 0.472 215 I N 1.579 122.173 120.570 0.039 0.000 2.493 215 I HA -0.021 4.149 4.170 -0.000 0.000 0.254 215 I C 2.577 178.666 176.117 -0.047 0.000 1.160 215 I CA 1.308 62.615 61.300 0.012 0.000 1.445 215 I CB -0.736 37.276 38.000 0.019 0.000 1.086 215 I HN 0.966 nan 8.210 nan 0.000 0.433 216 E N 1.097 121.275 120.200 -0.036 0.000 2.114 216 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 216 E C 1.865 178.423 176.600 -0.069 0.000 1.008 216 E CA 1.684 58.055 56.400 -0.047 0.000 0.810 216 E CB -0.031 29.648 29.700 -0.034 0.000 0.739 216 E HN 0.584 nan 8.360 nan 0.000 0.456 217 E N -0.711 119.452 120.200 -0.063 0.000 2.338 217 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 217 E C 1.554 178.007 176.600 -0.245 0.000 1.007 217 E CA 0.959 57.304 56.400 -0.092 0.000 0.849 217 E CB 0.414 30.118 29.700 0.005 0.000 0.774 217 E HN 0.211 nan 8.360 nan 0.000 0.506 218 V N -0.416 119.312 119.914 -0.311 0.000 3.562 218 V HA 0.016 4.135 4.120 -0.000 0.000 0.270 218 V C 1.649 177.535 176.094 -0.347 0.000 1.418 218 V CA 0.091 62.098 62.300 -0.488 0.000 1.033 218 V CB 0.202 31.605 31.823 -0.701 0.000 0.820 218 V HN 0.141 nan 8.190 nan 0.000 0.441 219 M N 2.660 122.129 119.600 -0.218 0.000 2.089 219 M HA -0.215 4.264 4.480 -0.000 0.000 0.257 219 M C 2.092 178.282 176.300 -0.183 0.000 1.071 219 M CA 2.616 57.811 55.300 -0.175 0.000 1.096 219 M CB -0.634 31.897 32.600 -0.115 0.000 1.330 219 M HN 0.325 nan 8.290 nan 0.000 0.403 220 A N -0.867 121.854 122.820 -0.166 0.000 1.978 220 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 220 A C 1.910 179.375 177.584 -0.198 0.000 1.170 220 A CA 1.951 53.896 52.037 -0.154 0.000 0.636 220 A CB -0.621 18.307 19.000 -0.120 0.000 0.810 220 A HN 0.631 nan 8.150 nan 0.000 0.448 221 E N -0.926 119.122 120.200 -0.253 0.000 2.498 221 E HA 0.151 4.500 4.350 -0.000 0.000 0.203 221 E C 0.242 176.638 176.600 -0.341 0.000 1.013 221 E CA -0.093 56.107 56.400 -0.333 0.000 0.927 221 E CB 0.107 29.621 29.700 -0.310 0.000 1.012 221 E HN 0.291 nan 8.360 nan 0.000 0.482 222 V N 2.134 121.895 119.914 -0.256 0.000 2.614 222 V HA 0.006 4.126 4.120 -0.000 0.000 0.291 222 V C 0.628 176.652 176.094 -0.115 0.000 1.049 222 V CA 0.303 62.511 62.300 -0.153 0.000 1.038 222 V CB 0.972 32.710 31.823 -0.141 0.000 0.980 222 V HN 0.001 nan 8.190 nan 0.000 0.481 223 D N 5.209 125.582 120.400 -0.045 0.000 2.323 223 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 223 D C 0.069 176.352 176.300 -0.028 0.000 0.973 223 D CA 0.877 54.846 54.000 -0.052 0.000 0.890 223 D CB 0.625 41.408 40.800 -0.029 0.000 1.011 223 D HN 0.348 nan 8.370 nan 0.000 0.499 224 I N 1.835 122.418 120.570 0.021 0.000 2.512 224 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 224 I C -0.935 175.251 176.117 0.115 0.000 1.069 224 I CA -0.852 60.489 61.300 0.068 0.000 1.056 224 I CB 2.304 40.363 38.000 0.098 0.000 1.229 224 I HN -0.152 nan 8.210 nan 0.000 0.429 225 L N 8.534 129.825 121.223 0.114 0.000 2.283 225 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 225 L C -1.454 175.524 176.870 0.181 0.000 1.033 225 L CA -0.368 54.550 54.840 0.131 0.000 0.848 225 L CB 0.720 42.819 42.059 0.067 0.000 1.226 225 L HN 0.427 nan 8.230 nan 0.000 0.429 226 Y N 6.079 126.437 120.300 0.098 0.000 2.385 226 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 226 Y C -0.293 175.622 175.900 0.026 0.000 0.965 226 Y CA -0.679 57.467 58.100 0.076 0.000 1.180 226 Y CB 0.837 39.356 38.460 0.097 0.000 1.139 226 Y HN 0.494 nan 8.280 nan 0.000 0.502 227 M N 5.444 124.934 119.600 -0.183 0.000 2.264 227 M HA 0.322 4.801 4.480 -0.000 0.000 0.352 227 M C 0.044 175.980 176.300 -0.606 0.000 1.173 227 M CA -0.375 54.791 55.300 -0.223 0.000 1.075 227 M CB 1.371 33.897 32.600 -0.123 0.000 1.621 227 M HN 0.672 nan 8.290 nan 0.000 0.457 228 T N -0.086 114.254 114.554 -0.357 0.000 2.942 228 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 228 T C -0.236 174.357 174.700 -0.177 0.000 1.044 228 T CA -1.091 60.806 62.100 -0.339 0.000 1.023 228 T CB 2.427 71.259 68.868 -0.061 0.000 1.123 228 T HN 0.753 nan 8.240 nan 0.000 0.512 229 R N 0.880 121.379 120.500 -0.000 0.000 2.410 229 R HA 0.518 4.858 4.340 -0.000 0.000 0.288 229 R C -1.034 175.341 176.300 0.124 0.000 1.051 229 R CA -0.594 55.607 56.100 0.168 0.000 1.021 229 R CB 0.662 31.089 30.300 0.213 0.000 1.032 229 R HN 0.566 nan 8.270 nan 0.000 0.481 230 V N 5.281 125.294 119.914 0.165 0.000 2.385 230 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 230 V C 0.318 176.540 176.094 0.214 0.000 1.043 230 V CA -0.219 62.188 62.300 0.178 0.000 0.906 230 V CB 1.208 33.152 31.823 0.202 0.000 0.995 230 V HN 0.815 nan 8.190 nan 0.000 0.467 231 Q N 4.549 124.445 119.800 0.161 0.000 2.736 231 Q HA -0.014 4.326 4.340 -0.000 0.000 0.234 231 Q C 1.315 177.389 176.000 0.123 0.000 1.354 231 Q CA -0.146 55.725 55.803 0.113 0.000 0.891 231 Q CB 0.028 28.809 28.738 0.071 0.000 1.665 231 Q HN 0.781 nan 8.270 nan 0.000 0.563 232 K N 0.154 120.631 120.400 0.128 0.000 2.044 232 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 232 K C 1.135 177.732 176.600 -0.004 0.000 1.049 232 K CA 1.418 57.734 56.287 0.049 0.000 0.927 232 K CB -0.041 32.257 32.500 -0.337 0.000 0.713 232 K HN 0.183 nan 8.250 nan 0.000 0.443 233 E N 0.634 120.814 120.200 -0.033 0.000 2.284 233 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 233 E C 1.904 178.488 176.600 -0.027 0.000 1.008 233 E CA 1.216 57.594 56.400 -0.036 0.000 0.829 233 E CB -0.053 29.625 29.700 -0.037 0.000 0.744 233 E HN 0.309 nan 8.360 nan 0.000 0.491 234 R N -0.691 119.800 120.500 -0.015 0.000 2.100 234 R HA 0.131 4.471 4.340 -0.000 0.000 0.220 234 R C 0.825 177.140 176.300 0.025 0.000 1.091 234 R CA 0.266 56.347 56.100 -0.032 0.000 0.986 234 R CB 0.069 30.319 30.300 -0.083 0.000 0.888 234 R HN 0.132 nan 8.270 nan 0.000 0.444 235 L N 0.071 121.339 121.223 0.076 0.000 2.642 235 L HA 0.173 4.513 4.340 -0.000 0.000 0.229 235 L C 0.028 176.947 176.870 0.082 0.000 1.179 235 L CA -0.612 54.291 54.840 0.106 0.000 0.834 235 L CB 0.184 42.352 42.059 0.182 0.000 1.515 235 L HN -0.025 nan 8.230 nan 0.000 0.512 236 D N -1.364 119.095 120.400 0.098 0.000 2.175 236 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 236 D C -1.919 174.442 176.300 0.101 0.000 1.047 236 D CA -1.749 52.297 54.000 0.076 0.000 0.883 236 D CB 1.937 42.779 40.800 0.070 0.000 1.180 236 D HN 0.051 nan 8.370 nan 0.000 0.438 237 P HA -0.137 nan 4.420 nan 0.000 0.215 237 P C 1.002 178.373 177.300 0.118 0.000 1.157 237 P CA 1.169 64.309 63.100 0.068 0.000 0.874 237 P CB 0.234 31.950 31.700 0.026 0.000 0.790 238 S N -0.758 114.996 115.700 0.090 0.000 2.368 238 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 238 S C 1.934 176.598 174.600 0.106 0.000 1.030 238 S CA 1.176 59.428 58.200 0.088 0.000 0.999 238 S CB -0.756 62.480 63.200 0.061 0.000 0.844 238 S HN 0.325 nan 8.310 nan 0.000 0.459 239 E N 0.188 120.455 120.200 0.112 0.000 2.017 239 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 239 E C 1.947 178.631 176.600 0.141 0.000 0.997 239 E CA 1.221 57.687 56.400 0.111 0.000 0.804 239 E CB -0.311 29.451 29.700 0.104 0.000 0.757 239 E HN 0.592 nan 8.360 nan 0.000 0.448 240 Y N 0.773 121.109 120.300 0.059 0.000 2.241 240 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 240 Y C 1.863 177.807 175.900 0.074 0.000 1.166 240 Y CA 1.759 59.900 58.100 0.069 0.000 1.203 240 Y CB -0.455 38.039 38.460 0.056 0.000 0.977 240 Y HN 0.155 nan 8.280 nan 0.000 0.529 241 A N 0.223 123.204 122.820 0.269 0.000 1.872 241 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 241 A C 2.168 179.785 177.584 0.056 0.000 1.187 241 A CA 1.449 53.592 52.037 0.176 0.000 0.614 241 A CB -0.813 18.285 19.000 0.162 0.000 0.826 241 A HN 0.544 nan 8.150 nan 0.000 0.442 242 N N 0.011 118.747 118.700 0.060 0.000 2.258 242 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 242 N C 1.635 177.160 175.510 0.026 0.000 1.012 242 N CA 2.049 55.123 53.050 0.039 0.000 0.870 242 N CB -0.022 38.495 38.487 0.050 0.000 0.977 242 N HN 0.566 nan 8.380 nan 0.000 0.434 243 V N -1.700 118.227 119.914 0.021 0.000 3.359 243 V HA 0.100 4.220 4.120 -0.000 0.000 0.245 243 V C 2.144 178.277 176.094 0.066 0.000 1.247 243 V CA 0.544 62.894 62.300 0.082 0.000 1.145 243 V CB -0.159 31.784 31.823 0.201 0.000 0.906 243 V HN 0.087 nan 8.190 nan 0.000 0.464 244 K N 2.899 123.237 120.400 -0.104 0.000 2.163 244 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 244 K C 2.059 178.625 176.600 -0.057 0.000 1.048 244 K CA 2.603 58.789 56.287 -0.169 0.000 0.928 244 K CB -1.084 31.135 32.500 -0.467 0.000 0.716 244 K HN 0.572 nan 8.250 nan 0.000 0.459 245 A N 1.966 124.737 122.820 -0.082 0.000 1.958 245 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 245 A C 1.879 179.342 177.584 -0.202 0.000 1.178 245 A CA 1.915 53.892 52.037 -0.100 0.000 0.642 245 A CB -0.610 18.343 19.000 -0.078 0.000 0.816 245 A HN 0.762 nan 8.150 nan 0.000 0.453 246 Q N -2.636 116.912 119.800 -0.419 0.000 2.201 246 Q HA 0.391 4.731 4.340 -0.000 0.000 0.217 246 Q C -0.581 174.712 176.000 -1.178 0.000 0.860 246 Q CA -0.143 55.198 55.803 -0.769 0.000 0.984 246 Q CB -0.019 28.179 28.738 -0.900 0.000 1.095 246 Q HN 0.575 nan 8.270 nan 0.000 0.477 247 F N -0.482 119.459 119.950 -0.016 0.000 2.901 247 F HA 0.275 4.802 4.527 -0.000 0.000 0.329 247 F C -0.249 175.551 175.800 0.000 0.000 1.185 247 F CA -0.683 57.315 58.000 -0.003 0.000 1.114 247 F CB 1.055 40.047 39.000 -0.013 0.000 1.199 247 F HN -0.166 nan 8.300 nan 0.000 0.513 248 V N 2.587 122.537 119.914 0.060 0.000 2.481 248 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 248 V C -0.404 175.710 176.094 0.033 0.000 1.042 248 V CA -0.748 61.582 62.300 0.050 0.000 0.928 248 V CB 1.999 33.835 31.823 0.022 0.000 0.986 248 V HN 0.098 nan 8.190 nan 0.000 0.462 249 L N 6.542 127.791 121.223 0.043 0.000 2.307 249 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 249 L C -0.052 176.840 176.870 0.037 0.000 1.023 249 L CA 0.170 55.033 54.840 0.039 0.000 0.810 249 L CB 1.009 43.100 42.059 0.053 0.000 1.231 249 L HN 0.557 nan 8.230 nan 0.000 0.423 250 R N 3.048 123.567 120.500 0.032 0.000 2.832 250 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 250 R C 0.724 177.056 176.300 0.053 0.000 0.996 250 R CA -0.113 56.009 56.100 0.037 0.000 0.977 250 R CB 1.900 32.210 30.300 0.017 0.000 1.168 250 R HN 0.865 nan 8.270 nan 0.000 0.482 251 A N 0.951 123.811 122.820 0.066 0.000 1.978 251 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 251 A C 1.900 179.534 177.584 0.084 0.000 1.170 251 A CA 2.323 54.413 52.037 0.087 0.000 0.636 251 A CB -0.499 18.553 19.000 0.087 0.000 0.810 251 A HN 0.801 nan 8.150 nan 0.000 0.448 252 S N 0.162 115.891 115.700 0.048 0.000 2.423 252 S HA -0.138 4.331 4.470 -0.000 0.000 0.231 252 S C 1.116 175.725 174.600 0.015 0.000 1.014 252 S CA 1.160 59.373 58.200 0.021 0.000 0.965 252 S CB -0.419 62.755 63.200 -0.044 0.000 0.785 252 S HN 0.572 nan 8.310 nan 0.000 0.495 253 D N 1.932 122.343 120.400 0.019 0.000 2.310 253 D HA 0.051 4.691 4.640 -0.000 0.000 0.212 253 D C 1.399 177.719 176.300 0.033 0.000 0.965 253 D CA 0.605 54.611 54.000 0.011 0.000 0.879 253 D CB -0.223 40.578 40.800 0.002 0.000 0.921 253 D HN 0.462 nan 8.370 nan 0.000 0.510 254 L N 0.023 121.285 121.223 0.064 0.000 2.612 254 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 254 L C 1.871 178.789 176.870 0.079 0.000 1.140 254 L CA -0.119 54.742 54.840 0.035 0.000 0.896 254 L CB -0.358 41.749 42.059 0.081 0.000 1.065 254 L HN -0.051 nan 8.230 nan 0.000 0.447 255 H N 2.549 121.614 119.070 -0.008 0.000 2.292 255 H HA -0.218 4.338 4.556 -0.000 0.000 0.292 255 H C 1.776 177.094 175.328 -0.016 0.000 1.100 255 H CA 2.261 58.307 56.048 -0.003 0.000 1.238 255 H CB 0.122 29.878 29.762 -0.011 0.000 1.355 255 H HN 0.471 nan 8.280 nan 0.000 0.484 256 N N -0.022 118.705 118.700 0.045 0.000 2.273 256 N HA 0.187 4.927 4.740 -0.000 0.000 0.231 256 N C -0.264 175.198 175.510 -0.080 0.000 1.134 256 N CA 0.466 53.493 53.050 -0.038 0.000 0.856 256 N CB 0.045 38.522 38.487 -0.017 0.000 1.068 256 N HN 0.310 nan 8.380 nan 0.000 0.510 257 A N 1.118 123.872 122.820 -0.110 0.000 2.462 257 A HA 0.223 4.542 4.320 -0.000 0.000 0.243 257 A C 0.392 177.888 177.584 -0.146 0.000 1.076 257 A CA -0.297 51.614 52.037 -0.210 0.000 0.773 257 A CB 0.465 19.179 19.000 -0.477 0.000 1.010 257 A HN 0.311 nan 8.150 nan 0.000 0.493 258 K N 1.021 121.332 120.400 -0.147 0.000 2.276 258 K HA 0.288 4.608 4.320 -0.000 0.000 0.259 258 K C 1.366 177.969 176.600 0.006 0.000 1.001 258 K CA 0.385 56.621 56.287 -0.085 0.000 0.927 258 K CB 0.486 32.917 32.500 -0.115 0.000 0.969 258 K HN 0.734 nan 8.250 nan 0.000 0.490 259 A N 2.165 124.994 122.820 0.013 0.000 1.972 259 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 259 A C 1.541 179.136 177.584 0.019 0.000 1.169 259 A CA 1.733 53.797 52.037 0.044 0.000 0.635 259 A CB -0.564 18.424 19.000 -0.021 0.000 0.810 259 A HN 0.904 nan 8.150 nan 0.000 0.446 260 N N -1.004 117.676 118.700 -0.034 0.000 2.412 260 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 260 N C 0.756 176.219 175.510 -0.079 0.000 1.101 260 N CA 0.060 53.059 53.050 -0.086 0.000 0.881 260 N CB -0.281 38.146 38.487 -0.101 0.000 0.969 260 N HN 0.380 nan 8.380 nan 0.000 0.459 261 M N 1.831 121.414 119.600 -0.028 0.000 2.252 261 M HA 0.065 4.545 4.480 -0.000 0.000 0.348 261 M C -0.768 175.547 176.300 0.025 0.000 1.334 261 M CA 0.569 55.832 55.300 -0.062 0.000 1.071 261 M CB 0.403 32.881 32.600 -0.204 0.000 1.763 261 M HN -0.088 nan 8.290 nan 0.000 0.452 262 K N 4.266 124.651 120.400 -0.025 0.000 2.378 262 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 262 K C -1.396 175.260 176.600 0.093 0.000 0.931 262 K CA -0.687 55.611 56.287 0.019 0.000 0.794 262 K CB 2.125 34.555 32.500 -0.116 0.000 1.181 262 K HN 0.524 nan 8.250 nan 0.000 0.425 263 V N 4.455 124.475 119.914 0.178 0.000 2.407 263 V HA 0.421 4.540 4.120 -0.000 0.000 0.278 263 V C 0.233 176.488 176.094 0.268 0.000 1.037 263 V CA -0.694 61.732 62.300 0.209 0.000 0.900 263 V CB 0.860 32.851 31.823 0.279 0.000 0.983 263 V HN 0.484 nan 8.190 nan 0.000 0.459 264 L N 4.374 125.686 121.223 0.148 0.000 2.303 264 L HA 0.749 5.088 4.340 -0.000 0.000 0.266 264 L C -0.669 176.072 176.870 -0.215 0.000 1.011 264 L CA -0.790 54.073 54.840 0.038 0.000 0.818 264 L CB 2.115 44.176 42.059 0.004 0.000 1.326 264 L HN 0.625 nan 8.230 nan 0.000 0.435 265 H N 2.253 121.104 119.070 -0.365 0.000 3.163 265 H HA 0.148 4.704 4.556 -0.000 0.000 0.322 265 H C -2.514 172.659 175.328 -0.258 0.000 1.047 265 H CA -1.018 54.776 56.048 -0.424 0.000 1.418 265 H CB 2.808 32.353 29.762 -0.362 0.000 2.016 265 H HN 0.236 nan 8.280 nan 0.000 0.454 266 P HA -0.025 nan 4.420 nan 0.000 0.228 266 P C 0.036 177.470 177.300 0.224 0.000 1.151 266 P CA 0.434 63.621 63.100 0.145 0.000 0.770 266 P CB 0.946 32.745 31.700 0.165 0.000 0.786 267 L N -2.386 119.075 121.223 0.397 0.000 0.585 267 L HA -0.097 4.243 4.340 -0.000 0.000 0.356 267 L C -2.273 174.675 176.870 0.129 0.000 0.995 267 L CA -0.775 54.115 54.840 0.082 0.000 1.223 267 L CB -1.688 40.403 42.059 0.053 0.000 0.010 267 L HN 0.071 nan 8.230 nan 0.000 0.091 268 P HA 0.336 nan 4.420 nan 0.000 0.278 268 P C -1.065 176.122 177.300 -0.189 0.000 1.238 268 P CA -0.576 62.496 63.100 -0.047 0.000 0.794 268 P CB 1.333 33.038 31.700 0.009 0.000 0.955 269 R N 0.972 121.221 120.500 -0.417 0.000 2.603 269 R HA 0.727 5.067 4.340 -0.000 0.000 0.231 269 R C 0.443 176.646 176.300 -0.161 0.000 1.263 269 R CA -0.597 55.210 56.100 -0.489 0.000 1.102 269 R CB -0.266 29.575 30.300 -0.765 0.000 1.527 269 R HN 0.270 nan 8.270 nan 0.000 0.554 270 V N -2.960 116.901 119.914 -0.088 0.000 5.262 270 V HA -0.027 4.093 4.120 -0.000 0.000 0.129 270 V C -0.668 175.442 176.094 0.026 0.000 1.270 270 V CA 0.634 62.926 62.300 -0.013 0.000 0.730 270 V CB -0.016 31.817 31.823 0.016 0.000 0.846 270 V HN 0.768 nan 8.190 nan 0.000 0.667 271 D N 0.542 120.986 120.400 0.074 0.000 2.469 271 D HA 0.207 4.847 4.640 -0.000 0.000 0.215 271 D C 1.397 177.757 176.300 0.101 0.000 1.154 271 D CA 0.696 54.761 54.000 0.109 0.000 0.832 271 D CB 0.659 41.581 40.800 0.204 0.000 1.008 271 D HN 0.842 nan 8.370 nan 0.000 0.506 272 E N 0.208 120.459 120.200 0.085 0.000 2.340 272 E HA 0.074 4.424 4.350 -0.000 0.000 0.198 272 E C 0.732 177.357 176.600 0.043 0.000 0.961 272 E CA 0.279 56.737 56.400 0.096 0.000 0.905 272 E CB 1.190 30.991 29.700 0.169 0.000 0.884 272 E HN 0.189 nan 8.360 nan 0.000 0.491 273 I N 1.952 122.504 120.570 -0.030 0.000 2.439 273 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 273 I C -0.306 175.787 176.117 -0.040 0.000 1.023 273 I CA -1.098 60.161 61.300 -0.068 0.000 1.100 273 I CB 1.861 39.711 38.000 -0.250 0.000 1.238 273 I HN -0.034 nan 8.210 nan 0.000 0.445 274 A N 3.759 126.587 122.820 0.013 0.000 2.483 274 A HA 0.246 4.566 4.320 -0.000 0.000 0.238 274 A C 1.529 179.149 177.584 0.059 0.000 1.070 274 A CA 0.296 52.353 52.037 0.034 0.000 0.770 274 A CB 0.191 19.216 19.000 0.041 0.000 1.008 274 A HN 0.893 nan 8.150 nan 0.000 0.497 275 T N -0.506 114.089 114.554 0.068 0.000 2.849 275 T HA -0.206 4.143 4.350 -0.000 0.000 0.270 275 T C 1.046 175.815 174.700 0.114 0.000 1.066 275 T CA 1.616 63.778 62.100 0.103 0.000 1.130 275 T CB -0.546 68.376 68.868 0.089 0.000 0.864 275 T HN 0.811 nan 8.240 nan 0.000 0.481 276 D N 1.588 122.042 120.400 0.089 0.000 2.309 276 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 276 D C 1.849 178.213 176.300 0.107 0.000 0.968 276 D CA 0.440 54.491 54.000 0.085 0.000 0.882 276 D CB -0.829 40.010 40.800 0.065 0.000 0.918 276 D HN 0.436 nan 8.370 nan 0.000 0.503 277 V N 1.187 121.180 119.914 0.133 0.000 2.667 277 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 277 V C 1.611 177.820 176.094 0.193 0.000 1.065 277 V CA 1.680 64.083 62.300 0.171 0.000 1.083 277 V CB -0.507 31.440 31.823 0.207 0.000 0.692 277 V HN 0.087 nan 8.190 nan 0.000 0.468 278 D N 0.515 121.041 120.400 0.210 0.000 2.182 278 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 278 D C 2.041 178.393 176.300 0.087 0.000 0.986 278 D CA 1.107 55.212 54.000 0.176 0.000 0.847 278 D CB -0.175 40.776 40.800 0.252 0.000 0.942 278 D HN 0.319 nan 8.370 nan 0.000 0.467 279 K N 0.161 120.612 120.400 0.084 0.000 2.400 279 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 279 K C 0.748 177.371 176.600 0.038 0.000 1.033 279 K CA 0.101 56.420 56.287 0.053 0.000 1.021 279 K CB -0.136 32.393 32.500 0.049 0.000 0.808 279 K HN 0.292 nan 8.250 nan 0.000 0.505 280 T N -1.514 113.071 114.554 0.053 0.000 2.813 280 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 280 T C -1.818 172.865 174.700 -0.030 0.000 1.036 280 T CA -1.472 60.641 62.100 0.022 0.000 1.044 280 T CB 0.994 69.917 68.868 0.091 0.000 0.993 280 T HN -0.164 nan 8.240 nan 0.000 0.535 281 P HA -0.022 nan 4.420 nan 0.000 0.226 281 P C 1.218 178.420 177.300 -0.163 0.000 1.153 281 P CA 0.812 63.808 63.100 -0.173 0.000 0.777 281 P CB -0.033 31.481 31.700 -0.310 0.000 0.794 282 H N -0.392 118.717 119.070 0.065 0.000 2.470 282 H HA 0.213 4.769 4.556 -0.000 0.000 0.289 282 H C 0.922 176.322 175.328 0.120 0.000 1.033 282 H CA 0.344 56.427 56.048 0.057 0.000 1.331 282 H CB -0.618 29.168 29.762 0.039 0.000 1.414 282 H HN 0.044 nan 8.280 nan 0.000 0.545 283 A N 1.053 123.971 122.820 0.163 0.000 2.515 283 A HA -0.026 4.294 4.320 -0.000 0.000 0.263 283 A C 0.287 177.808 177.584 -0.104 0.000 1.096 283 A CA 0.031 52.008 52.037 -0.100 0.000 0.769 283 A CB -0.442 18.373 19.000 -0.309 0.000 1.040 283 A HN 0.686 nan 8.150 nan 0.000 0.505 284 W N 3.729 124.774 121.300 -0.425 0.000 2.007 284 W HA 0.109 4.769 4.660 -0.000 0.000 0.301 284 W C 0.008 176.396 176.519 -0.218 0.000 0.887 284 W CA -0.081 57.108 57.345 -0.260 0.000 1.625 284 W CB 0.328 29.738 29.460 -0.084 0.000 1.078 284 W HN 1.074 nan 8.180 nan 0.000 0.502 285 Y N -1.600 118.629 120.300 -0.117 0.000 2.242 285 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 285 Y C 1.807 177.550 175.900 -0.263 0.000 1.137 285 Y CA 0.931 58.892 58.100 -0.232 0.000 1.181 285 Y CB -1.592 36.633 38.460 -0.390 0.000 0.989 285 Y HN -0.236 nan 8.280 nan 0.000 0.527 286 F N 0.636 120.513 119.950 -0.121 0.000 2.259 286 F HA -0.065 4.461 4.527 -0.000 0.000 0.298 286 F C 2.201 177.878 175.800 -0.206 0.000 1.088 286 F CA 0.683 58.614 58.000 -0.115 0.000 1.358 286 F CB -0.970 37.940 39.000 -0.150 0.000 1.040 286 F HN 0.048 nan 8.300 nan 0.000 0.505 287 Q N 0.033 119.656 119.800 -0.295 0.000 2.119 287 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 287 Q C 2.270 178.189 176.000 -0.135 0.000 0.972 287 Q CA 1.420 56.947 55.803 -0.459 0.000 0.847 287 Q CB -0.483 27.378 28.738 -1.462 0.000 0.903 287 Q HN 0.492 nan 8.270 nan 0.000 0.433 288 Q N -0.005 119.776 119.800 -0.032 0.000 2.077 288 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 288 Q C 1.900 177.981 176.000 0.135 0.000 0.989 288 Q CA 1.720 57.606 55.803 0.139 0.000 0.853 288 Q CB -0.231 28.607 28.738 0.167 0.000 0.907 288 Q HN 0.422 nan 8.270 nan 0.000 0.418 289 A N 0.383 123.272 122.820 0.115 0.000 1.902 289 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 289 A C 2.298 179.929 177.584 0.078 0.000 1.181 289 A CA 1.604 53.708 52.037 0.111 0.000 0.623 289 A CB -1.326 17.763 19.000 0.149 0.000 0.818 289 A HN 0.622 nan 8.150 nan 0.000 0.443 290 G N -0.441 108.404 108.800 0.075 0.000 2.448 290 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 290 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 290 G C 1.322 176.288 174.900 0.110 0.000 1.127 290 G CA 1.044 46.179 45.100 0.059 0.000 0.766 290 G HN 0.716 nan 8.290 nan 0.000 0.552 291 N N 0.227 119.066 118.700 0.232 0.000 2.459 291 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 291 N C 2.295 177.942 175.510 0.229 0.000 1.046 291 N CA 0.314 53.632 53.050 0.445 0.000 0.904 291 N CB -0.014 38.803 38.487 0.550 0.000 0.964 291 N HN 0.323 nan 8.380 nan 0.000 0.444 292 G N 1.389 110.230 108.800 0.068 0.000 2.432 292 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 292 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 292 G C 1.384 176.177 174.900 -0.179 0.000 1.135 292 G CA 0.334 45.408 45.100 -0.043 0.000 0.767 292 G HN 0.144 nan 8.290 nan 0.000 0.550 293 I N 0.547 120.955 120.570 -0.270 0.000 2.163 293 I HA -0.088 4.082 4.170 -0.000 0.000 0.243 293 I C 2.487 178.284 176.117 -0.534 0.000 1.085 293 I CA 1.011 62.036 61.300 -0.459 0.000 1.347 293 I CB -1.261 36.316 38.000 -0.704 0.000 1.044 293 I HN 0.108 nan 8.210 nan 0.000 0.408 294 F N 1.101 121.021 119.950 -0.050 0.000 2.206 294 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 294 F C 2.608 178.242 175.800 -0.276 0.000 1.090 294 F CA 0.956 58.865 58.000 -0.152 0.000 1.323 294 F CB -1.262 37.642 39.000 -0.160 0.000 1.028 294 F HN -0.006 nan 8.300 nan 0.000 0.492 295 A N 0.493 123.223 122.820 -0.150 0.000 1.877 295 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 295 A C 2.302 179.799 177.584 -0.145 0.000 1.186 295 A CA 1.553 53.486 52.037 -0.173 0.000 0.620 295 A CB -0.665 18.291 19.000 -0.073 0.000 0.822 295 A HN 0.290 nan 8.150 nan 0.000 0.443 296 R N -0.666 119.707 120.500 -0.213 0.000 2.115 296 R HA -0.077 4.262 4.340 -0.000 0.000 0.230 296 R C 2.451 178.700 176.300 -0.084 0.000 1.111 296 R CA 1.366 57.310 56.100 -0.260 0.000 0.976 296 R CB -0.252 29.666 30.300 -0.638 0.000 0.870 296 R HN 0.671 nan 8.270 nan 0.000 0.445 297 Q N -0.025 119.726 119.800 -0.083 0.000 2.084 297 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 297 Q C 2.239 178.247 176.000 0.014 0.000 0.978 297 Q CA 1.558 57.354 55.803 -0.013 0.000 0.844 297 Q CB -0.126 28.609 28.738 -0.004 0.000 0.898 297 Q HN 0.374 nan 8.270 nan 0.000 0.426 298 A N 0.802 123.615 122.820 -0.012 0.000 1.883 298 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 298 A C 2.022 179.621 177.584 0.025 0.000 1.186 298 A CA 1.226 53.260 52.037 -0.004 0.000 0.624 298 A CB -0.677 18.291 19.000 -0.053 0.000 0.822 298 A HN 0.326 nan 8.150 nan 0.000 0.444 299 L N -0.278 120.963 121.223 0.030 0.000 2.046 299 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 299 L C 2.391 179.315 176.870 0.090 0.000 1.077 299 L CA 1.630 56.511 54.840 0.067 0.000 0.747 299 L CB -0.552 41.560 42.059 0.088 0.000 0.896 299 L HN 0.429 nan 8.230 nan 0.000 0.432 300 L N -1.276 120.010 121.223 0.105 0.000 2.027 300 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 300 L C 2.637 179.554 176.870 0.079 0.000 1.074 300 L CA 1.201 56.103 54.840 0.103 0.000 0.745 300 L CB -0.943 41.184 42.059 0.114 0.000 0.898 300 L HN 0.322 nan 8.230 nan 0.000 0.433 301 A N 0.314 123.175 122.820 0.069 0.000 1.858 301 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 301 A C 2.256 179.892 177.584 0.086 0.000 1.190 301 A CA 1.543 53.620 52.037 0.068 0.000 0.617 301 A CB -0.859 18.172 19.000 0.052 0.000 0.827 301 A HN 0.340 nan 8.150 nan 0.000 0.443 302 L N -0.555 120.715 121.223 0.079 0.000 2.042 302 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 302 L C 2.438 179.388 176.870 0.133 0.000 1.076 302 L CA 1.192 56.090 54.840 0.097 0.000 0.749 302 L CB -0.498 41.606 42.059 0.075 0.000 0.893 302 L HN 0.258 nan 8.230 nan 0.000 0.432 303 V N -0.456 119.512 119.914 0.090 0.000 2.719 303 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 303 V C 1.964 178.073 176.094 0.025 0.000 1.065 303 V CA 1.246 63.565 62.300 0.031 0.000 1.086 303 V CB 0.014 31.837 31.823 -0.000 0.000 0.700 303 V HN 0.358 nan 8.190 nan 0.000 0.467 304 L N -0.875 120.417 121.223 0.115 0.000 2.556 304 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 304 L C 0.080 177.128 176.870 0.298 0.000 1.089 304 L CA 0.206 55.136 54.840 0.150 0.000 0.864 304 L CB 0.079 42.191 42.059 0.089 0.000 1.067 304 L HN 0.311 nan 8.230 nan 0.000 0.477 305 N N -0.702 118.163 118.700 0.274 0.000 2.342 305 N HA 0.289 5.029 4.740 -0.000 0.000 0.293 305 N C 0.430 175.947 175.510 0.012 0.000 1.026 305 N CA -0.609 52.526 53.050 0.141 0.000 0.857 305 N CB 1.464 39.986 38.487 0.059 0.000 1.256 305 N HN -0.105 nan 8.380 nan 0.000 0.484 306 R N 0.604 120.849 120.500 -0.424 0.000 2.070 306 R HA -0.005 4.335 4.340 -0.000 0.000 0.233 306 R C -0.402 175.756 176.300 -0.236 0.000 1.137 306 R CA 1.031 56.717 56.100 -0.689 0.000 0.945 306 R CB -0.055 29.809 30.300 -0.728 0.000 0.845 306 R HN 0.582 nan 8.270 nan 0.000 0.430 307 D N 0.163 120.474 120.400 -0.148 0.000 2.757 307 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 307 D C -0.925 175.355 176.300 -0.035 0.000 1.168 307 D CA -0.362 53.596 54.000 -0.071 0.000 0.870 307 D CB 2.365 43.124 40.800 -0.068 0.000 1.411 307 D HN -0.031 nan 8.370 nan 0.000 0.525 308 L N 2.203 123.420 121.223 -0.010 0.000 2.262 308 L HA 0.266 4.606 4.340 -0.000 0.000 0.288 308 L C 0.949 177.821 176.870 0.003 0.000 1.035 308 L CA -0.727 54.115 54.840 0.004 0.000 0.820 308 L CB 1.626 43.696 42.059 0.018 0.000 1.204 308 L HN 0.161 nan 8.230 nan 0.000 0.424 309 V N 5.067 124.981 119.914 0.001 0.000 3.351 309 V HA 0.030 4.150 4.120 -0.000 0.000 0.364 309 V C 1.074 177.173 176.094 0.008 0.000 1.219 309 V CA 0.147 62.449 62.300 0.002 0.000 1.382 309 V CB -1.283 30.540 31.823 -0.000 0.000 1.203 309 V HN 0.549 nan 8.190 nan 0.000 0.448 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.850 54.840 0.016 0.000 0.813 310 L CB 0.000 42.071 42.059 0.020 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502