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 1raf_1_A 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 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 N N -0.072 118.640 118.700 0.019 0.000 2.399 2 N HA 0.431 5.170 4.740 -0.003 0.000 0.250 2 N C -2.027 173.539 175.510 0.092 0.000 1.272 2 N CA -0.489 52.593 53.050 0.054 0.000 0.928 2 N CB 0.244 38.768 38.487 0.061 0.000 1.158 2 N HN 0.170 nan 8.380 nan 0.000 0.463 3 P HA -0.096 nan 4.420 nan 0.000 0.216 3 P C 0.696 178.042 177.300 0.076 0.000 1.150 3 P CA 1.233 64.374 63.100 0.067 0.000 0.837 3 P CB 0.142 31.873 31.700 0.051 0.000 0.786 4 L N -3.563 117.711 121.223 0.085 0.000 2.592 4 L HA 0.099 4.437 4.340 -0.003 0.000 0.227 4 L C 0.759 177.668 176.870 0.065 0.000 1.127 4 L CA -0.592 54.286 54.840 0.064 0.000 0.884 4 L CB -0.646 41.448 42.059 0.058 0.000 1.065 4 L HN -0.040 nan 8.230 nan 0.000 0.457 5 Y N 2.546 122.844 120.300 -0.004 0.000 2.881 5 Y HA -0.188 4.360 4.550 -0.003 0.000 0.335 5 Y C 1.278 177.160 175.900 -0.031 0.000 1.263 5 Y CA 0.211 58.304 58.100 -0.012 0.000 1.572 5 Y CB -0.027 38.430 38.460 -0.006 0.000 1.237 5 Y HN 0.214 nan 8.280 nan 0.000 0.568 6 Q N 1.740 121.010 119.800 -0.884 0.000 2.450 6 Q HA -0.341 3.997 4.340 -0.003 0.000 0.255 6 Q C -0.298 175.454 176.000 -0.413 0.000 1.003 6 Q CA 1.272 56.689 55.803 -0.643 0.000 1.097 6 Q CB -0.645 27.664 28.738 -0.715 0.000 1.544 6 Q HN 0.712 nan 8.270 nan 0.000 0.531 7 K N 0.298 120.525 120.400 -0.288 0.000 2.118 7 K HA 0.279 4.597 4.320 -0.003 0.000 0.264 7 K C -0.075 176.379 176.600 -0.244 0.000 1.000 7 K CA -0.559 55.601 56.287 -0.212 0.000 0.929 7 K CB 0.659 33.119 32.500 -0.067 0.000 1.021 7 K HN 0.099 nan 8.250 nan 0.000 0.463 8 H N 2.209 121.264 119.070 -0.025 0.000 2.525 8 H HA 0.215 4.769 4.556 -0.003 0.000 0.339 8 H C -0.192 175.143 175.328 0.011 0.000 1.109 8 H CA -0.158 55.884 56.048 -0.010 0.000 1.352 8 H CB 0.950 30.703 29.762 -0.016 0.000 1.461 8 H HN 0.230 nan 8.280 nan 0.000 0.533 9 I N 4.937 125.595 120.570 0.146 0.000 2.460 9 I HA 0.107 4.275 4.170 -0.003 0.000 0.277 9 I C 0.866 177.049 176.117 0.110 0.000 1.057 9 I CA 0.146 61.514 61.300 0.113 0.000 1.179 9 I CB 0.284 38.353 38.000 0.115 0.000 1.329 9 I HN 0.582 nan 8.210 nan 0.000 0.478 10 I N 2.185 122.809 120.570 0.090 0.000 3.812 10 I HA 0.093 4.261 4.170 -0.003 0.000 0.292 10 I C 0.902 177.061 176.117 0.069 0.000 1.206 10 I CA 0.521 61.861 61.300 0.068 0.000 1.370 10 I CB 0.679 38.699 38.000 0.034 0.000 1.328 10 I HN 0.462 nan 8.210 nan 0.000 0.453 11 S N -0.289 115.451 115.700 0.066 0.000 2.548 11 S HA 0.359 4.828 4.470 -0.003 0.000 0.286 11 S C 0.318 174.962 174.600 0.074 0.000 1.098 11 S CA -0.535 57.706 58.200 0.068 0.000 0.930 11 S CB 1.703 64.931 63.200 0.046 0.000 1.070 11 S HN 0.125 nan 8.310 nan 0.000 0.480 12 I N 4.231 124.851 120.570 0.083 0.000 2.830 12 I HA 0.026 4.194 4.170 -0.003 0.000 0.263 12 I C 1.976 178.131 176.117 0.064 0.000 1.230 12 I CA 1.111 62.460 61.300 0.081 0.000 1.480 12 I CB -0.613 37.442 38.000 0.091 0.000 1.095 12 I HN 0.815 nan 8.210 nan 0.000 0.455 13 N N 0.138 118.871 118.700 0.055 0.000 2.244 13 N HA -0.166 4.572 4.740 -0.003 0.000 0.183 13 N C 0.780 176.307 175.510 0.029 0.000 1.016 13 N CA 0.918 53.992 53.050 0.039 0.000 0.866 13 N CB 0.097 38.604 38.487 0.035 0.000 0.980 13 N HN 0.282 nan 8.380 nan 0.000 0.430 14 D N 0.372 120.793 120.400 0.035 0.000 2.363 14 D HA 0.095 4.733 4.640 -0.003 0.000 0.226 14 D C -0.293 176.029 176.300 0.036 0.000 1.020 14 D CA 0.507 54.526 54.000 0.032 0.000 0.892 14 D CB 0.230 41.053 40.800 0.038 0.000 0.900 14 D HN 0.274 nan 8.370 nan 0.000 0.531 15 L N 0.420 121.667 121.223 0.040 0.000 2.381 15 L HA 0.307 4.645 4.340 -0.003 0.000 0.274 15 L C 0.613 177.501 176.870 0.030 0.000 0.988 15 L CA -0.879 53.987 54.840 0.043 0.000 0.824 15 L CB 1.999 44.095 42.059 0.061 0.000 1.263 15 L HN -0.210 nan 8.230 nan 0.000 0.410 16 S N 2.082 117.792 115.700 0.017 0.000 2.606 16 S HA 0.161 4.629 4.470 -0.003 0.000 0.257 16 S C 1.229 175.819 174.600 -0.018 0.000 1.327 16 S CA -0.342 57.852 58.200 -0.010 0.000 0.984 16 S CB 0.779 63.975 63.200 -0.007 0.000 0.941 16 S HN 0.845 nan 8.310 nan 0.000 0.576 17 R N 0.371 120.817 120.500 -0.091 0.000 2.120 17 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 17 R C 0.683 177.009 176.300 0.042 0.000 1.123 17 R CA 1.716 57.731 56.100 -0.141 0.000 0.975 17 R CB -0.842 29.214 30.300 -0.407 0.000 0.866 17 R HN 0.615 nan 8.270 nan 0.000 0.446 18 D N 1.330 121.747 120.400 0.028 0.000 2.117 18 D HA -0.124 4.515 4.640 -0.003 0.000 0.198 18 D C 1.435 177.782 176.300 0.079 0.000 0.982 18 D CA 1.176 55.214 54.000 0.062 0.000 0.828 18 D CB -0.308 40.514 40.800 0.038 0.000 0.967 18 D HN 0.311 nan 8.370 nan 0.000 0.464 19 D N 0.658 121.098 120.400 0.067 0.000 2.117 19 D HA -0.090 4.549 4.640 -0.003 0.000 0.197 19 D C 2.427 178.786 176.300 0.098 0.000 0.987 19 D CA 0.408 54.452 54.000 0.073 0.000 0.829 19 D CB -0.154 40.683 40.800 0.061 0.000 0.961 19 D HN 0.237 nan 8.370 nan 0.000 0.460 20 L N 1.006 122.306 121.223 0.129 0.000 2.079 20 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 20 L C 2.151 179.132 176.870 0.184 0.000 1.081 20 L CA 0.931 55.877 54.840 0.177 0.000 0.752 20 L CB -0.438 41.786 42.059 0.276 0.000 0.896 20 L HN 0.060 nan 8.230 nan 0.000 0.433 21 N N -0.076 118.742 118.700 0.195 0.000 2.300 21 N HA -0.128 4.610 4.740 -0.003 0.000 0.179 21 N C 1.867 177.443 175.510 0.110 0.000 1.016 21 N CA 0.750 53.899 53.050 0.165 0.000 0.876 21 N CB 0.091 38.683 38.487 0.175 0.000 0.979 21 N HN 0.185 nan 8.380 nan 0.000 0.432 22 L N 1.452 122.731 121.223 0.094 0.000 2.056 22 L HA -0.074 4.265 4.340 -0.003 0.000 0.207 22 L C 2.052 178.957 176.870 0.060 0.000 1.078 22 L CA 1.316 56.197 54.840 0.069 0.000 0.749 22 L CB -0.535 41.562 42.059 0.063 0.000 0.901 22 L HN -0.149 nan 8.230 nan 0.000 0.433 23 V N -0.519 119.435 119.914 0.066 0.000 2.295 23 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 23 V C 2.511 178.618 176.094 0.022 0.000 1.049 23 V CA 1.640 63.966 62.300 0.043 0.000 1.024 23 V CB -0.612 31.244 31.823 0.054 0.000 0.648 23 V HN 0.365 nan 8.190 nan 0.000 0.447 24 L N 0.260 121.524 121.223 0.068 0.000 2.156 24 L HA -0.004 4.334 4.340 -0.003 0.000 0.208 24 L C 2.539 179.472 176.870 0.105 0.000 1.095 24 L CA 1.937 56.843 54.840 0.111 0.000 0.770 24 L CB -1.268 40.904 42.059 0.189 0.000 0.914 24 L HN 0.275 nan 8.230 nan 0.000 0.439 25 A N -1.056 121.811 122.820 0.078 0.000 1.877 25 A HA -0.199 4.119 4.320 -0.003 0.000 0.216 25 A C 2.368 179.967 177.584 0.025 0.000 1.186 25 A CA 2.313 54.387 52.037 0.062 0.000 0.620 25 A CB -1.029 18.003 19.000 0.053 0.000 0.822 25 A HN 0.410 nan 8.150 nan 0.000 0.443 26 T N 0.550 115.108 114.554 0.006 0.000 2.746 26 T HA -0.043 4.305 4.350 -0.003 0.000 0.267 26 T C 2.178 176.846 174.700 -0.053 0.000 1.039 26 T CA 1.624 63.717 62.100 -0.010 0.000 1.142 26 T CB -0.515 68.353 68.868 -0.000 0.000 0.866 26 T HN 0.599 nan 8.240 nan 0.000 0.444 27 A N 1.289 124.027 122.820 -0.137 0.000 2.019 27 A HA 0.173 4.491 4.320 -0.003 0.000 0.219 27 A C 2.565 179.961 177.584 -0.313 0.000 1.164 27 A CA 1.707 53.570 52.037 -0.290 0.000 0.644 27 A CB -0.882 17.732 19.000 -0.643 0.000 0.805 27 A HN 0.525 nan 8.150 nan 0.000 0.449 28 A N -0.434 122.302 122.820 -0.140 0.000 1.970 28 A HA -0.026 4.293 4.320 -0.003 0.000 0.216 28 A C 2.071 179.638 177.584 -0.027 0.000 1.170 28 A CA 1.562 53.621 52.037 0.037 0.000 0.645 28 A CB -0.256 18.857 19.000 0.187 0.000 0.816 28 A HN 0.517 nan 8.150 nan 0.000 0.447 29 K N -0.198 120.187 120.400 -0.025 0.000 2.031 29 K HA 0.066 4.385 4.320 -0.003 0.000 0.205 29 K C 1.748 178.329 176.600 -0.031 0.000 1.049 29 K CA 1.221 57.496 56.287 -0.021 0.000 0.939 29 K CB -0.343 32.154 32.500 -0.005 0.000 0.717 29 K HN 0.411 nan 8.250 nan 0.000 0.438 30 L N 1.202 122.413 121.223 -0.021 0.000 2.131 30 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 30 L C 2.554 179.415 176.870 -0.016 0.000 1.092 30 L CA 1.212 56.068 54.840 0.027 0.000 0.759 30 L CB -0.330 41.782 42.059 0.088 0.000 0.903 30 L HN 0.189 nan 8.230 nan 0.000 0.435 31 K N 0.327 120.578 120.400 -0.248 0.000 2.025 31 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 31 K C 2.200 178.619 176.600 -0.301 0.000 1.049 31 K CA 1.259 57.129 56.287 -0.695 0.000 0.933 31 K CB -0.071 31.851 32.500 -0.964 0.000 0.714 31 K HN 0.250 nan 8.250 nan 0.000 0.438 32 A N 1.209 123.933 122.820 -0.162 0.000 1.877 32 A HA -0.097 4.222 4.320 -0.003 0.000 0.216 32 A C 0.470 178.029 177.584 -0.042 0.000 1.186 32 A CA 1.375 53.364 52.037 -0.081 0.000 0.620 32 A CB -0.131 18.842 19.000 -0.046 0.000 0.822 32 A HN 0.382 nan 8.150 nan 0.000 0.443 33 N N 0.096 118.782 118.700 -0.024 0.000 2.648 33 N HA 0.338 5.076 4.740 -0.003 0.000 0.261 33 N C -3.220 172.299 175.510 0.015 0.000 1.138 33 N CA -1.006 52.043 53.050 -0.002 0.000 0.804 33 N CB 1.274 39.761 38.487 -0.000 0.000 1.237 33 N HN 0.049 nan 8.380 nan 0.000 0.532 34 P HA 0.072 nan 4.420 nan 0.000 0.267 34 P C -0.459 176.865 177.300 0.040 0.000 1.200 34 P CA 0.194 63.326 63.100 0.055 0.000 0.772 34 P CB 0.757 32.498 31.700 0.068 0.000 0.855 35 Q N 2.753 122.579 119.800 0.044 0.000 3.122 35 Q HA 0.219 4.558 4.340 -0.003 0.000 0.282 35 Q C -1.885 174.132 176.000 0.028 0.000 0.947 35 Q CA -1.283 54.538 55.803 0.029 0.000 0.812 35 Q CB 0.826 29.579 28.738 0.024 0.000 1.333 35 Q HN 0.311 nan 8.270 nan 0.000 0.430 36 P HA -0.122 nan 4.420 nan 0.000 0.231 36 P C -0.180 177.128 177.300 0.013 0.000 1.158 36 P CA 1.064 64.180 63.100 0.027 0.000 0.763 36 P CB 0.316 32.031 31.700 0.026 0.000 0.805 37 E N -1.918 118.281 120.200 -0.001 0.000 2.812 37 E HA 0.101 4.449 4.350 -0.003 0.000 0.211 37 E C 0.970 177.549 176.600 -0.035 0.000 0.986 37 E CA -0.242 56.141 56.400 -0.027 0.000 1.119 37 E CB -0.079 29.600 29.700 -0.035 0.000 1.046 37 E HN -0.002 nan 8.360 nan 0.000 0.474 38 L N 0.333 121.550 121.223 -0.011 0.000 2.046 38 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 38 L C 1.141 178.006 176.870 -0.008 0.000 1.077 38 L CA 1.917 56.755 54.840 -0.004 0.000 0.747 38 L CB 0.121 42.189 42.059 0.014 0.000 0.896 38 L HN 0.208 nan 8.230 nan 0.000 0.432 39 L N -0.068 121.151 121.223 -0.005 0.000 2.984 39 L HA 0.179 4.517 4.340 -0.003 0.000 0.246 39 L C 0.476 177.329 176.870 -0.029 0.000 1.268 39 L CA -0.280 54.561 54.840 0.002 0.000 1.054 39 L CB -0.255 41.818 42.059 0.024 0.000 1.393 39 L HN 0.094 nan 8.230 nan 0.000 0.532 40 K N 0.571 120.910 120.400 -0.102 0.000 2.489 40 K HA -0.033 4.285 4.320 -0.003 0.000 0.278 40 K C 0.269 176.706 176.600 -0.271 0.000 1.000 40 K CA 0.488 56.638 56.287 -0.230 0.000 1.012 40 K CB 0.122 32.401 32.500 -0.368 0.000 0.903 40 K HN 0.362 nan 8.250 nan 0.000 0.485 41 H N -0.126 118.967 119.070 0.037 0.000 3.415 41 H HA -0.151 4.404 4.556 -0.003 0.000 0.213 41 H C -0.512 174.838 175.328 0.036 0.000 1.091 41 H CA 0.581 56.650 56.048 0.035 0.000 1.182 41 H CB -0.589 29.192 29.762 0.031 0.000 1.160 41 H HN 0.428 nan 8.280 nan 0.000 0.319 42 K N 1.411 121.875 120.400 0.106 0.000 2.118 42 K HA 0.559 4.877 4.320 -0.003 0.000 0.267 42 K C 0.057 176.699 176.600 0.069 0.000 0.991 42 K CA -0.620 55.717 56.287 0.083 0.000 0.916 42 K CB 2.371 34.907 32.500 0.059 0.000 1.041 42 K HN -0.038 nan 8.250 nan 0.000 0.455 43 V N 4.335 124.286 119.914 0.061 0.000 2.378 43 V HA 0.361 4.480 4.120 -0.003 0.000 0.288 43 V C -0.032 176.083 176.094 0.036 0.000 1.016 43 V CA -0.833 61.497 62.300 0.049 0.000 0.840 43 V CB 1.232 33.088 31.823 0.055 0.000 0.994 43 V HN 0.557 nan 8.190 nan 0.000 0.431 44 I N 3.759 124.335 120.570 0.011 0.000 2.498 44 I HA 0.703 4.872 4.170 -0.003 0.000 0.301 44 I C 0.555 176.660 176.117 -0.020 0.000 0.984 44 I CA -0.095 61.201 61.300 -0.007 0.000 1.204 44 I CB 1.798 39.782 38.000 -0.026 0.000 1.362 44 I HN 0.668 nan 8.210 nan 0.000 0.471 45 A N 3.609 126.411 122.820 -0.029 0.000 2.276 45 A HA 0.598 4.916 4.320 -0.003 0.000 0.316 45 A C -0.139 177.363 177.584 -0.137 0.000 1.229 45 A CA -0.369 51.637 52.037 -0.051 0.000 0.851 45 A CB 0.893 19.886 19.000 -0.011 0.000 1.165 45 A HN 0.577 nan 8.150 nan 0.000 0.513 46 S N 2.112 117.708 115.700 -0.173 0.000 2.475 46 S HA 0.292 4.760 4.470 -0.003 0.000 0.249 46 S C -0.496 173.885 174.600 -0.366 0.000 1.298 46 S CA -0.495 57.607 58.200 -0.165 0.000 1.125 46 S CB -0.782 62.388 63.200 -0.050 0.000 1.054 46 S HN 0.701 nan 8.310 nan 0.000 0.484 47 C N 5.828 124.763 119.300 -0.607 0.000 2.262 47 C HA 0.375 4.833 4.460 -0.003 0.000 0.413 47 C C -0.033 174.356 174.990 -1.001 0.000 1.019 47 C CA -0.769 57.538 59.018 -1.185 0.000 1.320 47 C CB -2.470 24.824 27.740 -0.744 0.000 1.657 47 C HN 0.756 nan 8.230 nan 0.000 0.510 48 F N 2.427 121.915 119.950 -0.770 0.000 2.406 48 F HA 0.297 4.822 4.527 -0.003 0.000 0.358 48 F C 0.936 176.658 175.800 -0.130 0.000 1.161 48 F CA -0.841 56.984 58.000 -0.291 0.000 1.185 48 F CB -0.091 38.805 39.000 -0.173 0.000 1.421 48 F HN 0.510 nan 8.300 nan 0.000 0.576 49 F N 0.158 120.146 119.950 0.063 0.000 2.604 49 F HA -0.036 4.489 4.527 -0.003 0.000 0.298 49 F C 1.208 177.022 175.800 0.023 0.000 1.131 49 F CA 0.414 58.487 58.000 0.122 0.000 1.457 49 F CB -0.119 38.873 39.000 -0.014 0.000 1.095 49 F HN 0.300 nan 8.300 nan 0.000 0.574 50 E N 0.856 121.170 120.200 0.190 0.000 2.199 50 E HA 0.585 4.933 4.350 -0.003 0.000 0.265 50 E C -0.886 175.847 176.600 0.221 0.000 0.882 50 E CA -0.886 55.599 56.400 0.141 0.000 0.759 50 E CB 1.456 31.208 29.700 0.087 0.000 1.148 50 E HN 0.027 nan 8.360 nan 0.000 0.412 51 A N 3.299 126.217 122.820 0.163 0.000 2.450 51 A HA 0.364 4.682 4.320 -0.003 0.000 0.255 51 A C -0.170 177.498 177.584 0.141 0.000 1.096 51 A CA -0.079 52.047 52.037 0.148 0.000 0.778 51 A CB 0.788 19.835 19.000 0.079 0.000 1.031 51 A HN 0.392 nan 8.150 nan 0.000 0.494 52 S N 1.965 117.739 115.700 0.123 0.000 2.571 52 S HA 0.326 4.795 4.470 -0.003 0.000 0.238 52 S C 0.791 175.360 174.600 -0.052 0.000 1.153 52 S CA -0.058 58.195 58.200 0.087 0.000 1.141 52 S CB 0.542 63.871 63.200 0.215 0.000 1.133 52 S HN 0.687 nan 8.310 nan 0.000 0.464 53 T N 4.250 118.780 114.554 -0.040 0.000 2.708 53 T HA -0.065 4.284 4.350 -0.003 0.000 0.266 53 T C 1.887 176.550 174.700 -0.062 0.000 1.037 53 T CA 1.306 63.359 62.100 -0.079 0.000 1.146 53 T CB -0.117 68.727 68.868 -0.039 0.000 0.865 53 T HN 0.599 nan 8.240 nan 0.000 0.435 54 R N 0.441 120.942 120.500 0.000 0.000 2.120 54 R HA -0.036 4.303 4.340 -0.003 0.000 0.234 54 R C 2.567 178.895 176.300 0.046 0.000 1.123 54 R CA 1.495 57.611 56.100 0.026 0.000 0.975 54 R CB -0.402 29.935 30.300 0.063 0.000 0.866 54 R HN 0.282 nan 8.270 nan 0.000 0.446 55 T N 0.035 114.640 114.554 0.085 0.000 2.978 55 T HA -0.020 4.328 4.350 -0.003 0.000 0.262 55 T C 1.682 176.461 174.700 0.132 0.000 1.063 55 T CA 0.616 62.844 62.100 0.213 0.000 1.140 55 T CB 0.023 69.127 68.868 0.393 0.000 0.886 55 T HN 0.231 nan 8.240 nan 0.000 0.470 56 R N 0.839 121.169 120.500 -0.283 0.000 2.062 56 R HA 0.068 4.406 4.340 -0.003 0.000 0.231 56 R C 2.264 178.453 176.300 -0.185 0.000 1.136 56 R CA 1.023 56.732 56.100 -0.653 0.000 0.948 56 R CB -0.344 29.316 30.300 -1.068 0.000 0.845 56 R HN 0.309 nan 8.270 nan 0.000 0.430 57 L N 0.309 121.460 121.223 -0.120 0.000 2.131 57 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 57 L C 2.597 179.473 176.870 0.010 0.000 1.092 57 L CA 1.326 56.141 54.840 -0.042 0.000 0.759 57 L CB -0.628 41.409 42.059 -0.036 0.000 0.903 57 L HN 0.333 nan 8.230 nan 0.000 0.435 58 S N -0.175 115.541 115.700 0.026 0.000 2.368 58 S HA -0.141 4.327 4.470 -0.003 0.000 0.224 58 S C 1.920 176.536 174.600 0.027 0.000 1.029 58 S CA 1.052 59.247 58.200 -0.007 0.000 0.988 58 S CB -0.164 63.018 63.200 -0.031 0.000 0.838 58 S HN 0.268 nan 8.310 nan 0.000 0.462 59 F N 1.857 121.799 119.950 -0.013 0.000 2.128 59 F HA 0.101 4.626 4.527 -0.003 0.000 0.295 59 F C 2.537 178.312 175.800 -0.041 0.000 1.100 59 F CA 1.494 59.497 58.000 0.006 0.000 1.260 59 F CB -0.481 38.569 39.000 0.083 0.000 1.009 59 F HN 0.282 nan 8.300 nan 0.000 0.476 60 E N -0.855 119.431 120.200 0.144 0.000 2.110 60 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 60 E C 2.091 178.682 176.600 -0.015 0.000 0.988 60 E CA 1.756 58.147 56.400 -0.015 0.000 0.804 60 E CB -0.316 29.372 29.700 -0.020 0.000 0.745 60 E HN 0.320 nan 8.360 nan 0.000 0.458 61 T N 0.558 115.147 114.554 0.058 0.000 2.708 61 T HA -0.136 4.213 4.350 -0.003 0.000 0.266 61 T C 2.132 176.845 174.700 0.021 0.000 1.037 61 T CA 1.319 63.459 62.100 0.067 0.000 1.146 61 T CB -0.212 68.664 68.868 0.014 0.000 0.865 61 T HN 0.051 nan 8.240 nan 0.000 0.435 62 S N 1.200 116.894 115.700 -0.010 0.000 2.374 62 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 62 S C 2.093 176.700 174.600 0.011 0.000 1.037 62 S CA 1.349 59.536 58.200 -0.022 0.000 1.024 62 S CB -0.406 62.784 63.200 -0.016 0.000 0.861 62 S HN 0.415 nan 8.310 nan 0.000 0.456 63 M N 0.293 119.891 119.600 -0.003 0.000 2.067 63 M HA -0.114 4.364 4.480 -0.003 0.000 0.260 63 M C 2.109 178.373 176.300 -0.060 0.000 1.069 63 M CA 1.395 56.659 55.300 -0.060 0.000 1.117 63 M CB -0.501 31.996 32.600 -0.171 0.000 1.334 63 M HN 0.311 nan 8.290 nan 0.000 0.407 64 H N -0.102 118.985 119.070 0.028 0.000 2.462 64 H HA 0.045 4.599 4.556 -0.003 0.000 0.292 64 H C 1.911 177.245 175.328 0.010 0.000 1.049 64 H CA 1.019 57.076 56.048 0.016 0.000 1.334 64 H CB -0.209 29.559 29.762 0.009 0.000 1.404 64 H HN 0.318 nan 8.280 nan 0.000 0.544 65 R N 0.589 121.156 120.500 0.113 0.000 2.316 65 R HA 0.034 4.373 4.340 -0.003 0.000 0.202 65 R C 1.132 177.467 176.300 0.059 0.000 1.029 65 R CA 0.345 56.487 56.100 0.069 0.000 1.018 65 R CB 0.148 30.470 30.300 0.035 0.000 0.888 65 R HN 0.295 nan 8.270 nan 0.000 0.471 66 L N -0.686 120.569 121.223 0.055 0.000 2.857 66 L HA 0.272 4.610 4.340 -0.003 0.000 0.249 66 L C 0.918 177.810 176.870 0.036 0.000 1.172 66 L CA 0.077 54.942 54.840 0.042 0.000 0.980 66 L CB 0.748 42.828 42.059 0.036 0.000 1.299 66 L HN 0.284 nan 8.230 nan 0.000 0.535 67 G N 0.337 109.171 108.800 0.057 0.000 2.157 67 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.248 67 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.248 67 G C 0.390 175.330 174.900 0.065 0.000 0.979 67 G CA 0.099 45.231 45.100 0.054 0.000 0.650 67 G HN 0.485 nan 8.290 nan 0.000 0.529 68 A N -0.147 122.710 122.820 0.062 0.000 2.287 68 A HA 0.838 5.156 4.320 -0.003 0.000 0.273 68 A C 0.841 178.471 177.584 0.077 0.000 1.091 68 A CA 0.782 52.847 52.037 0.047 0.000 0.817 68 A CB 0.724 19.730 19.000 0.011 0.000 1.069 68 A HN 0.931 nan 8.150 nan 0.000 0.492 69 S N -1.260 114.482 115.700 0.070 0.000 2.652 69 S HA 0.595 5.064 4.470 -0.003 0.000 0.270 69 S C -0.498 174.113 174.600 0.019 0.000 1.243 69 S CA -0.414 57.838 58.200 0.088 0.000 0.999 69 S CB 1.209 64.460 63.200 0.085 0.000 0.973 69 S HN 0.649 nan 8.310 nan 0.000 0.544 70 V N 2.051 121.986 119.914 0.036 0.000 2.733 70 V HA 0.584 4.702 4.120 -0.003 0.000 0.306 70 V C -0.624 175.481 176.094 0.018 0.000 1.084 70 V CA -0.748 61.539 62.300 -0.022 0.000 0.905 70 V CB 1.710 33.475 31.823 -0.096 0.000 1.010 70 V HN 0.756 nan 8.190 nan 0.000 0.424 71 V N 1.329 121.248 119.914 0.008 0.000 2.914 71 V HA 1.163 5.281 4.120 -0.003 0.000 0.314 71 V C 0.121 176.216 176.094 0.003 0.000 1.084 71 V CA 0.185 62.501 62.300 0.026 0.000 0.963 71 V CB 1.458 33.308 31.823 0.045 0.000 1.025 71 V HN 1.432 nan 8.190 nan 0.000 0.432 72 G N 1.675 110.486 108.800 0.017 0.000 2.336 72 G HA2 0.693 4.651 3.960 -0.003 0.000 0.286 72 G HA3 0.693 4.651 3.960 -0.003 0.000 0.286 72 G C -1.477 173.429 174.900 0.010 0.000 1.269 72 G CA 0.078 45.114 45.100 -0.107 0.000 0.873 72 G HN 2.142 nan 8.290 nan 0.000 0.494 73 F N -2.116 117.817 119.950 -0.029 0.000 2.858 73 F HA 0.900 5.426 4.527 -0.003 0.000 0.319 73 F C -0.522 175.275 175.800 -0.006 0.000 1.166 73 F CA -0.646 57.330 58.000 -0.040 0.000 0.899 73 F CB 1.184 40.135 39.000 -0.081 0.000 1.332 73 F HN 0.979 nan 8.300 nan 0.000 0.461 74 S N -0.447 115.397 115.700 0.240 0.000 2.704 74 S HA 0.699 5.167 4.470 -0.003 0.000 0.296 74 S C -2.372 172.364 174.600 0.228 0.000 1.138 74 S CA -0.359 57.965 58.200 0.207 0.000 0.875 74 S CB 1.896 65.150 63.200 0.091 0.000 1.151 74 S HN 0.957 nan 8.310 nan 0.000 0.500 75 D N 0.909 121.411 120.400 0.170 0.000 2.318 75 D HA 0.418 5.056 4.640 -0.003 0.000 0.233 75 D C -1.698 174.652 176.300 0.082 0.000 1.348 75 D CA -0.014 54.059 54.000 0.122 0.000 0.983 75 D CB 1.303 42.193 40.800 0.150 0.000 1.416 75 D HN 0.275 nan 8.370 nan 0.000 0.558 76 S N 1.051 116.784 115.700 0.055 0.000 2.502 76 S HA 0.680 5.149 4.470 -0.003 0.000 0.304 76 S C 0.100 174.715 174.600 0.024 0.000 1.097 76 S CA -0.113 58.110 58.200 0.037 0.000 1.045 76 S CB 1.706 64.925 63.200 0.032 0.000 1.019 76 S HN 0.789 nan 8.310 nan 0.000 0.481 77 A N 3.357 126.187 122.820 0.016 0.000 2.409 77 A HA -0.198 4.120 4.320 -0.003 0.000 0.290 77 A C 0.497 178.083 177.584 0.003 0.000 1.440 77 A CA 1.195 53.236 52.037 0.007 0.000 0.775 77 A CB -1.709 17.294 19.000 0.005 0.000 1.069 77 A HN 0.784 nan 8.150 nan 0.000 0.389 78 N N -1.751 116.950 118.700 0.001 0.000 3.449 78 N HA 0.372 5.110 4.740 -0.003 0.000 0.312 78 N C -0.627 174.864 175.510 -0.032 0.000 1.557 78 N CA -0.077 52.967 53.050 -0.009 0.000 0.864 78 N CB 1.123 39.612 38.487 0.003 0.000 1.799 78 N HN 0.447 nan 8.380 nan 0.000 0.554 79 T N 1.049 115.572 114.554 -0.053 0.000 1.855 79 T HA -0.140 4.209 4.350 -0.003 0.000 0.593 79 T C 1.085 175.682 174.700 -0.171 0.000 0.914 79 T CA 0.909 62.938 62.100 -0.118 0.000 3.154 79 T CB -0.900 67.897 68.868 -0.117 0.000 1.819 79 T HN 0.587 nan 8.240 nan 0.000 0.373 80 S N 1.280 116.903 115.700 -0.128 0.000 2.471 80 S HA -0.217 4.252 4.470 -0.003 0.000 0.260 80 S C 1.078 175.610 174.600 -0.114 0.000 1.116 80 S CA 1.155 59.292 58.200 -0.105 0.000 1.069 80 S CB -0.303 62.848 63.200 -0.082 0.000 0.897 80 S HN 0.697 nan 8.310 nan 0.000 0.471 81 L N 0.738 121.844 121.223 -0.195 0.000 2.290 81 L HA 0.498 4.836 4.340 -0.003 0.000 0.284 81 L C 1.363 178.258 176.870 0.041 0.000 1.078 81 L CA 0.327 55.109 54.840 -0.096 0.000 0.815 81 L CB 0.983 42.961 42.059 -0.135 0.000 1.162 81 L HN 0.419 nan 8.230 nan 0.000 0.435 82 G N 2.592 111.413 108.800 0.035 0.000 3.700 82 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.211 82 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.211 82 G C 0.682 175.577 174.900 -0.008 0.000 1.777 82 G CA 0.445 45.559 45.100 0.024 0.000 1.460 82 G HN 0.804 nan 8.290 nan 0.000 0.615 83 K N -0.288 120.106 120.400 -0.010 0.000 10.479 83 K HA -0.384 3.934 4.320 -0.003 0.000 0.489 83 K C 0.361 176.951 176.600 -0.018 0.000 0.452 83 K CA 3.024 59.300 56.287 -0.019 0.000 1.755 83 K CB -1.368 31.117 32.500 -0.024 0.000 0.798 83 K HN 1.698 nan 8.250 nan 0.000 1.199 84 K N -1.137 119.250 120.400 -0.022 0.000 2.688 84 K HA 0.370 4.688 4.320 -0.003 0.000 0.270 84 K C 0.022 176.606 176.600 -0.027 0.000 1.013 84 K CA 0.941 57.214 56.287 -0.023 0.000 0.924 84 K CB 0.867 33.355 32.500 -0.020 0.000 1.378 84 K HN 0.980 nan 8.250 nan 0.000 0.402 85 G N 1.927 110.708 108.800 -0.032 0.000 2.640 85 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.226 85 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.226 85 G C -0.359 174.515 174.900 -0.043 0.000 1.222 85 G CA 0.322 45.402 45.100 -0.035 0.000 0.729 85 G HN 0.555 nan 8.290 nan 0.000 0.516 86 E N 3.478 123.654 120.200 -0.040 0.000 2.159 86 E HA 0.372 4.720 4.350 -0.003 0.000 0.272 86 E C 1.116 177.676 176.600 -0.067 0.000 1.138 86 E CA 0.711 57.082 56.400 -0.048 0.000 0.915 86 E CB 0.155 29.835 29.700 -0.033 0.000 1.028 86 E HN 0.677 nan 8.360 nan 0.000 0.423 87 T N 0.893 115.388 114.554 -0.098 0.000 2.900 87 T HA 0.007 4.355 4.350 -0.003 0.000 0.307 87 T C 1.450 176.047 174.700 -0.171 0.000 1.065 87 T CA -0.767 61.248 62.100 -0.142 0.000 1.105 87 T CB 0.904 69.661 68.868 -0.186 0.000 0.979 87 T HN 0.327 nan 8.240 nan 0.000 0.544 88 L N 2.243 123.342 121.223 -0.206 0.000 2.017 88 L HA 0.047 4.386 4.340 -0.003 0.000 0.208 88 L C 2.748 179.439 176.870 -0.299 0.000 1.073 88 L CA 2.353 57.050 54.840 -0.238 0.000 0.745 88 L CB -1.634 40.241 42.059 -0.306 0.000 0.894 88 L HN 0.934 nan 8.230 nan 0.000 0.432 89 A N -0.947 121.564 122.820 -0.516 0.000 1.997 89 A HA -0.270 4.048 4.320 -0.003 0.000 0.221 89 A C 1.910 179.124 177.584 -0.616 0.000 1.172 89 A CA 2.237 53.661 52.037 -1.022 0.000 0.645 89 A CB -0.788 17.128 19.000 -1.806 0.000 0.813 89 A HN 0.608 nan 8.150 nan 0.000 0.454 90 D N -1.811 118.382 120.400 -0.347 0.000 2.327 90 D HA 0.022 4.660 4.640 -0.003 0.000 0.205 90 D C 1.903 178.135 176.300 -0.114 0.000 0.989 90 D CA 1.224 55.108 54.000 -0.192 0.000 0.873 90 D CB -0.268 40.450 40.800 -0.137 0.000 0.955 90 D HN 0.387 nan 8.370 nan 0.000 0.515 91 T N 1.526 116.027 114.554 -0.088 0.000 2.701 91 T HA -0.072 4.277 4.350 -0.003 0.000 0.263 91 T C 2.006 176.704 174.700 -0.004 0.000 1.040 91 T CA 0.504 62.603 62.100 -0.001 0.000 1.147 91 T CB 0.115 69.042 68.868 0.098 0.000 0.865 91 T HN 0.054 nan 8.240 nan 0.000 0.426 92 I N 1.837 122.399 120.570 -0.013 0.000 2.113 92 I HA -0.122 4.046 4.170 -0.003 0.000 0.238 92 I C 2.682 178.797 176.117 -0.003 0.000 1.070 92 I CA 1.276 62.588 61.300 0.019 0.000 1.332 92 I CB -1.664 36.366 38.000 0.050 0.000 1.044 92 I HN 0.186 nan 8.210 nan 0.000 0.402 93 S N 0.797 116.500 115.700 0.005 0.000 2.400 93 S HA -0.163 4.305 4.470 -0.003 0.000 0.234 93 S C 2.183 176.742 174.600 -0.068 0.000 1.049 93 S CA 1.483 59.694 58.200 0.018 0.000 1.039 93 S CB -0.489 62.730 63.200 0.031 0.000 0.856 93 S HN 0.287 nan 8.310 nan 0.000 0.465 94 V N 1.259 121.095 119.914 -0.130 0.000 2.379 94 V HA 0.005 4.124 4.120 -0.003 0.000 0.243 94 V C 2.006 177.781 176.094 -0.532 0.000 1.035 94 V CA 1.206 63.347 62.300 -0.265 0.000 1.035 94 V CB -0.464 31.226 31.823 -0.222 0.000 0.673 94 V HN 0.426 nan 8.190 nan 0.000 0.457 95 I N 1.283 121.612 120.570 -0.401 0.000 2.493 95 I HA -0.166 4.002 4.170 -0.003 0.000 0.254 95 I C 2.269 178.244 176.117 -0.237 0.000 1.160 95 I CA 1.562 62.610 61.300 -0.419 0.000 1.445 95 I CB -0.247 37.715 38.000 -0.064 0.000 1.086 95 I HN 0.439 nan 8.210 nan 0.000 0.433 96 S N -0.826 114.798 115.700 -0.127 0.000 2.607 96 S HA -0.060 4.408 4.470 -0.003 0.000 0.224 96 S C 1.669 176.252 174.600 -0.028 0.000 0.969 96 S CA 0.786 58.966 58.200 -0.033 0.000 0.927 96 S CB -0.822 62.384 63.200 0.009 0.000 0.772 96 S HN 0.560 nan 8.310 nan 0.000 0.533 97 T N -2.491 112.008 114.554 -0.092 0.000 3.044 97 T HA 0.205 4.553 4.350 -0.003 0.000 0.250 97 T C 1.144 175.948 174.700 0.174 0.000 1.081 97 T CA -0.073 62.038 62.100 0.017 0.000 1.040 97 T CB -0.394 68.482 68.868 0.014 0.000 0.962 97 T HN 0.411 nan 8.240 nan 0.000 0.506 98 Y N 2.233 122.556 120.300 0.037 0.000 2.396 98 Y HA 0.449 4.997 4.550 -0.003 0.000 0.292 98 Y C 1.467 177.386 175.900 0.032 0.000 1.128 98 Y CA -1.119 57.002 58.100 0.034 0.000 1.194 98 Y CB -0.646 37.837 38.460 0.037 0.000 1.124 98 Y HN 0.258 nan 8.280 nan 0.000 0.543 99 V N -2.019 118.019 119.914 0.205 0.000 3.193 99 V HA 0.464 4.582 4.120 -0.003 0.000 0.320 99 V C 0.339 176.480 176.094 0.079 0.000 1.112 99 V CA -0.722 61.652 62.300 0.124 0.000 1.026 99 V CB 1.906 33.792 31.823 0.105 0.000 1.128 99 V HN 0.027 nan 8.190 nan 0.000 0.452 100 D N 0.649 121.085 120.400 0.059 0.000 2.392 100 D HA 0.473 5.112 4.640 -0.003 0.000 0.206 100 D C 0.553 176.867 176.300 0.024 0.000 1.046 100 D CA 1.348 55.374 54.000 0.043 0.000 0.865 100 D CB 1.295 42.124 40.800 0.048 0.000 0.969 100 D HN 0.937 nan 8.370 nan 0.000 0.509 101 A N 0.387 123.220 122.820 0.021 0.000 2.594 101 A HA 0.660 4.978 4.320 -0.003 0.000 0.295 101 A C -1.488 176.096 177.584 -0.001 0.000 1.071 101 A CA -0.594 51.448 52.037 0.007 0.000 0.685 101 A CB 1.422 20.425 19.000 0.006 0.000 1.285 101 A HN 0.001 nan 8.150 nan 0.000 0.405 102 I N 1.623 122.189 120.570 -0.007 0.000 2.418 102 I HA 0.393 4.561 4.170 -0.003 0.000 0.287 102 I C -0.862 175.202 176.117 -0.088 0.000 1.008 102 I CA -0.932 60.345 61.300 -0.038 0.000 1.104 102 I CB 1.909 39.908 38.000 -0.002 0.000 1.264 102 I HN 0.319 nan 8.210 nan 0.000 0.438 103 V N 7.614 127.413 119.914 -0.192 0.000 2.394 103 V HA 0.501 4.620 4.120 -0.003 0.000 0.282 103 V C 0.071 175.929 176.094 -0.393 0.000 1.031 103 V CA -0.374 61.720 62.300 -0.344 0.000 0.881 103 V CB 1.439 32.877 31.823 -0.641 0.000 0.982 103 V HN 0.746 nan 8.190 nan 0.000 0.451 104 M N 4.646 124.037 119.600 -0.347 0.000 2.446 104 M HA 0.730 5.209 4.480 -0.003 0.000 0.294 104 M C -1.009 175.057 176.300 -0.390 0.000 1.158 104 M CA -0.776 54.304 55.300 -0.368 0.000 0.899 104 M CB 2.553 35.125 32.600 -0.048 0.000 1.687 104 M HN 0.469 nan 8.290 nan 0.000 0.455 105 R N 1.581 121.763 120.500 -0.531 0.000 2.534 105 R HA 0.632 4.970 4.340 -0.003 0.000 0.301 105 R C -2.034 174.285 176.300 0.032 0.000 0.961 105 R CA -0.446 55.467 56.100 -0.310 0.000 0.871 105 R CB 1.682 31.700 30.300 -0.471 0.000 1.170 105 R HN 1.035 nan 8.270 nan 0.000 0.446 106 H N 3.903 122.957 119.070 -0.026 0.000 2.996 106 H HA 0.314 4.868 4.556 -0.003 0.000 0.368 106 H C -1.990 173.328 175.328 -0.016 0.000 1.185 106 H CA -1.733 54.322 56.048 0.013 0.000 1.160 106 H CB 2.652 32.354 29.762 -0.100 0.000 1.820 106 H HN 0.382 nan 8.280 nan 0.000 0.547 107 P HA -0.074 nan 4.420 nan 0.000 0.234 107 P C -0.397 176.974 177.300 0.118 0.000 1.167 107 P CA 0.812 63.923 63.100 0.019 0.000 0.763 107 P CB 0.624 32.288 31.700 -0.061 0.000 0.835 108 Q N -0.055 119.928 119.800 0.304 0.000 2.301 108 Q HA 0.324 4.662 4.340 -0.003 0.000 0.267 108 Q C -0.530 175.505 176.000 0.058 0.000 1.035 108 Q CA -0.810 55.074 55.803 0.135 0.000 0.856 108 Q CB 1.621 30.431 28.738 0.120 0.000 1.337 108 Q HN -0.049 nan 8.270 nan 0.000 0.450 109 E N -0.254 119.956 120.200 0.016 0.000 2.343 109 E HA 0.359 4.707 4.350 -0.003 0.000 0.269 109 E C 0.585 177.161 176.600 -0.041 0.000 1.047 109 E CA 0.813 57.212 56.400 -0.002 0.000 0.874 109 E CB 0.775 30.481 29.700 0.009 0.000 1.033 109 E HN 0.813 nan 8.360 nan 0.000 0.409 110 G N 1.662 110.433 108.800 -0.048 0.000 2.162 110 G HA2 -0.375 3.584 3.960 -0.003 0.000 0.260 110 G HA3 -0.375 3.584 3.960 -0.003 0.000 0.260 110 G C 1.110 175.933 174.900 -0.128 0.000 0.976 110 G CA 0.675 45.732 45.100 -0.071 0.000 0.655 110 G HN 0.656 nan 8.290 nan 0.000 0.533 111 A N 0.145 122.842 122.820 -0.205 0.000 1.933 111 A HA 0.339 4.657 4.320 -0.003 0.000 0.218 111 A C 2.828 180.269 177.584 -0.239 0.000 1.175 111 A CA 2.651 54.462 52.037 -0.375 0.000 0.628 111 A CB -0.798 17.749 19.000 -0.755 0.000 0.814 111 A HN 1.798 nan 8.150 nan 0.000 0.444 112 A N -0.418 122.315 122.820 -0.145 0.000 1.930 112 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 112 A C 2.216 179.745 177.584 -0.092 0.000 1.175 112 A CA 1.738 53.720 52.037 -0.091 0.000 0.627 112 A CB -0.424 18.548 19.000 -0.047 0.000 0.815 112 A HN 0.546 nan 8.150 nan 0.000 0.443 113 R N -0.667 119.780 120.500 -0.088 0.000 2.075 113 R HA -0.051 4.287 4.340 -0.003 0.000 0.232 113 R C 2.061 178.307 176.300 -0.089 0.000 1.126 113 R CA 1.436 57.479 56.100 -0.095 0.000 0.963 113 R CB -0.459 29.797 30.300 -0.072 0.000 0.858 113 R HN 0.472 nan 8.270 nan 0.000 0.435 114 L N 0.492 121.677 121.223 -0.063 0.000 2.013 114 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 114 L C 2.313 179.243 176.870 0.099 0.000 1.073 114 L CA 2.144 56.995 54.840 0.019 0.000 0.753 114 L CB -0.564 41.488 42.059 -0.012 0.000 0.890 114 L HN 0.305 nan 8.230 nan 0.000 0.432 115 A N -1.214 121.617 122.820 0.019 0.000 1.884 115 A HA -0.328 3.990 4.320 -0.003 0.000 0.219 115 A C 2.297 179.885 177.584 0.006 0.000 1.197 115 A CA 2.748 54.815 52.037 0.049 0.000 0.637 115 A CB -1.527 17.461 19.000 -0.020 0.000 0.827 115 A HN 0.524 nan 8.150 nan 0.000 0.450 116 T N 0.115 114.573 114.554 -0.160 0.000 2.795 116 T HA -0.210 4.138 4.350 -0.003 0.000 0.266 116 T C 1.383 175.913 174.700 -0.282 0.000 1.056 116 T CA 1.985 63.844 62.100 -0.403 0.000 1.141 116 T CB -0.422 68.134 68.868 -0.519 0.000 0.840 116 T HN 0.745 nan 8.240 nan 0.000 0.493 117 E N -1.091 118.960 120.200 -0.247 0.000 2.489 117 E HA 0.105 4.453 4.350 -0.003 0.000 0.193 117 E C 0.754 176.923 176.600 -0.718 0.000 1.057 117 E CA 0.330 56.453 56.400 -0.463 0.000 0.866 117 E CB 0.204 29.543 29.700 -0.601 0.000 0.916 117 E HN 0.549 nan 8.360 nan 0.000 0.500 118 F N -0.621 119.287 119.950 -0.069 0.000 2.834 118 F HA 0.058 4.583 4.527 -0.003 0.000 0.332 118 F C 2.096 177.876 175.800 -0.033 0.000 1.056 118 F CA 0.048 58.018 58.000 -0.049 0.000 1.178 118 F CB 0.482 39.449 39.000 -0.055 0.000 1.037 118 F HN -0.083 nan 8.300 nan 0.000 0.580 119 S N -0.519 115.235 115.700 0.091 0.000 2.603 119 S HA 0.358 4.826 4.470 -0.003 0.000 0.229 119 S C 1.702 176.341 174.600 0.064 0.000 0.972 119 S CA 0.529 58.779 58.200 0.083 0.000 0.935 119 S CB -0.735 62.528 63.200 0.104 0.000 0.769 119 S HN 0.608 nan 8.310 nan 0.000 0.536 120 G N 3.295 112.120 108.800 0.041 0.000 2.559 120 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.282 120 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.282 120 G C 0.162 175.083 174.900 0.035 0.000 1.177 120 G CA 0.206 45.322 45.100 0.026 0.000 0.960 120 G HN 0.761 nan 8.290 nan 0.000 0.540 121 N N 0.343 119.055 118.700 0.019 0.000 2.275 121 N HA 0.418 5.157 4.740 -0.003 0.000 0.236 121 N C -0.037 175.455 175.510 -0.030 0.000 1.154 121 N CA 0.371 53.416 53.050 -0.008 0.000 0.866 121 N CB 1.000 39.472 38.487 -0.026 0.000 1.093 121 N HN 0.594 nan 8.380 nan 0.000 0.515 122 V N 2.244 122.169 119.914 0.018 0.000 2.432 122 V HA 0.282 4.401 4.120 -0.003 0.000 0.271 122 V C -2.052 174.057 176.094 0.025 0.000 1.046 122 V CA -1.584 60.722 62.300 0.010 0.000 0.945 122 V CB 1.072 32.917 31.823 0.036 0.000 0.992 122 V HN 0.069 nan 8.190 nan 0.000 0.471 123 P HA 0.128 nan 4.420 nan 0.000 0.268 123 P C -0.742 176.608 177.300 0.083 0.000 1.205 123 P CA 0.091 63.105 63.100 -0.142 0.000 0.771 123 P CB 0.570 32.159 31.700 -0.186 0.000 0.858 124 V N 4.919 125.011 119.914 0.297 0.000 2.448 124 V HA 0.349 4.467 4.120 -0.003 0.000 0.295 124 V C 0.016 176.192 176.094 0.136 0.000 1.025 124 V CA -0.443 61.965 62.300 0.181 0.000 0.859 124 V CB 1.287 33.189 31.823 0.132 0.000 0.988 124 V HN 0.322 nan 8.190 nan 0.000 0.431 125 L N 4.274 125.534 121.223 0.061 0.000 2.333 125 L HA 0.537 4.875 4.340 -0.003 0.000 0.280 125 L C -0.003 176.894 176.870 0.046 0.000 1.004 125 L CA -0.307 54.584 54.840 0.084 0.000 0.820 125 L CB 1.713 43.844 42.059 0.121 0.000 1.247 125 L HN 0.523 nan 8.230 nan 0.000 0.416 126 N N 1.825 120.577 118.700 0.087 0.000 2.444 126 N HA 0.443 5.181 4.740 -0.003 0.000 0.271 126 N C 0.170 175.767 175.510 0.145 0.000 1.069 126 N CA -0.001 53.086 53.050 0.062 0.000 0.965 126 N CB 1.883 40.409 38.487 0.066 0.000 1.092 126 N HN 0.702 nan 8.380 nan 0.000 0.476 127 A N 2.033 124.878 122.820 0.041 0.000 2.470 127 A HA 0.564 4.882 4.320 -0.003 0.000 0.251 127 A C 0.517 177.993 177.584 -0.179 0.000 1.245 127 A CA 0.312 52.422 52.037 0.120 0.000 0.932 127 A CB -0.522 18.502 19.000 0.040 0.000 1.037 127 A HN 0.859 nan 8.150 nan 0.000 0.522 128 G N 0.747 109.445 108.800 -0.169 0.000 2.462 128 G HA2 0.395 4.354 3.960 -0.003 0.000 0.424 128 G HA3 0.395 4.354 3.960 -0.003 0.000 0.424 128 G C -1.766 173.096 174.900 -0.065 0.000 1.573 128 G CA -0.170 44.801 45.100 -0.214 0.000 0.913 128 G HN 0.554 nan 8.290 nan 0.000 0.672 129 D N 1.404 121.796 120.400 -0.014 0.000 2.364 129 D HA 0.585 5.223 4.640 -0.003 0.000 0.251 129 D C 1.047 177.369 176.300 0.036 0.000 1.282 129 D CA 0.679 54.692 54.000 0.021 0.000 0.927 129 D CB 0.602 41.401 40.800 -0.003 0.000 1.267 129 D HN 2.007 nan 8.370 nan 0.000 0.531 130 G N 2.566 111.393 108.800 0.046 0.000 2.550 130 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.277 130 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.277 130 G C 0.717 175.647 174.900 0.050 0.000 1.190 130 G CA 0.640 45.768 45.100 0.046 0.000 0.971 130 G HN 1.253 nan 8.290 nan 0.000 0.559 131 S N 0.703 116.441 115.700 0.062 0.000 2.614 131 S HA 0.279 4.747 4.470 -0.003 0.000 0.230 131 S C 1.193 175.859 174.600 0.110 0.000 0.952 131 S CA 0.973 59.226 58.200 0.089 0.000 0.949 131 S CB 0.459 63.727 63.200 0.113 0.000 0.786 131 S HN 0.854 nan 8.310 nan 0.000 0.478 132 N N 1.612 120.364 118.700 0.087 0.000 2.272 132 N HA 0.090 4.829 4.740 -0.003 0.000 0.195 132 N C 0.129 175.709 175.510 0.117 0.000 1.048 132 N CA 1.016 54.123 53.050 0.095 0.000 0.912 132 N CB 0.116 38.635 38.487 0.053 0.000 1.096 132 N HN 0.239 nan 8.380 nan 0.000 0.471 133 Q N -0.854 119.007 119.800 0.102 0.000 2.433 133 Q HA 0.258 4.597 4.340 -0.003 0.000 0.279 133 Q C -1.248 174.860 176.000 0.179 0.000 1.105 133 Q CA -0.455 55.428 55.803 0.133 0.000 0.815 133 Q CB 1.818 30.620 28.738 0.107 0.000 1.403 133 Q HN 0.546 nan 8.270 nan 0.000 0.435 134 H N 1.698 120.828 119.070 0.100 0.000 2.803 134 H HA 0.197 4.751 4.556 -0.003 0.000 0.219 134 H C -2.135 173.264 175.328 0.118 0.000 1.379 134 H CA -1.666 54.453 56.048 0.117 0.000 1.415 134 H CB 0.618 30.452 29.762 0.120 0.000 1.943 134 H HN 0.287 nan 8.280 nan 0.000 0.569 135 P HA -0.149 nan 4.420 nan 0.000 0.218 135 P C 1.269 178.644 177.300 0.126 0.000 1.148 135 P CA 1.589 64.784 63.100 0.159 0.000 0.822 135 P CB 0.091 31.878 31.700 0.146 0.000 0.784 136 T N -3.341 111.312 114.554 0.164 0.000 3.035 136 T HA -0.119 4.230 4.350 -0.003 0.000 0.268 136 T C 2.016 176.695 174.700 -0.034 0.000 1.109 136 T CA 0.930 63.069 62.100 0.064 0.000 1.119 136 T CB -0.526 68.382 68.868 0.067 0.000 0.900 136 T HN 0.077 nan 8.240 nan 0.000 0.503 137 Q N 1.566 121.277 119.800 -0.149 0.000 2.123 137 Q HA 0.018 4.357 4.340 -0.003 0.000 0.196 137 Q C 2.300 178.284 176.000 -0.026 0.000 0.958 137 Q CA 1.751 57.431 55.803 -0.205 0.000 0.841 137 Q CB -0.853 27.536 28.738 -0.581 0.000 0.915 137 Q HN 0.500 nan 8.270 nan 0.000 0.455 138 T N 1.248 115.803 114.554 0.002 0.000 2.684 138 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 138 T C 1.697 176.442 174.700 0.076 0.000 1.036 138 T CA 1.497 63.626 62.100 0.050 0.000 1.148 138 T CB -0.335 68.572 68.868 0.065 0.000 0.863 138 T HN 0.226 nan 8.240 nan 0.000 0.436 139 L N 0.842 122.111 121.223 0.076 0.000 2.127 139 L HA -0.088 4.250 4.340 -0.003 0.000 0.211 139 L C 2.348 179.295 176.870 0.128 0.000 1.089 139 L CA 0.974 55.872 54.840 0.096 0.000 0.757 139 L CB -0.693 41.409 42.059 0.071 0.000 0.899 139 L HN 0.343 nan 8.230 nan 0.000 0.434 140 L N -3.894 117.397 121.223 0.112 0.000 2.341 140 L HA 0.063 4.401 4.340 -0.003 0.000 0.214 140 L C 1.689 178.686 176.870 0.212 0.000 1.115 140 L CA 1.225 56.175 54.840 0.183 0.000 0.820 140 L CB -0.704 41.431 42.059 0.126 0.000 0.944 140 L HN -0.003 nan 8.230 nan 0.000 0.452 141 D N 0.827 121.325 120.400 0.164 0.000 2.137 141 D HA -0.063 4.575 4.640 -0.003 0.000 0.202 141 D C 2.354 178.728 176.300 0.124 0.000 0.970 141 D CA 1.405 55.510 54.000 0.174 0.000 0.837 141 D CB -0.160 40.727 40.800 0.145 0.000 0.981 141 D HN 0.383 nan 8.370 nan 0.000 0.475 142 L N 0.113 121.398 121.223 0.103 0.000 1.989 142 L HA -0.179 4.159 4.340 -0.003 0.000 0.211 142 L C 2.448 179.368 176.870 0.083 0.000 1.071 142 L CA 0.867 55.743 54.840 0.060 0.000 0.749 142 L CB -0.454 41.647 42.059 0.069 0.000 0.890 142 L HN -0.051 nan 8.230 nan 0.000 0.431 143 F N 1.100 121.070 119.950 0.034 0.000 2.091 143 F HA -0.290 4.235 4.527 -0.002 0.000 0.299 143 F C 2.528 178.366 175.800 0.064 0.000 1.103 143 F CA 2.186 60.215 58.000 0.047 0.000 1.228 143 F CB -0.741 38.310 39.000 0.085 0.000 0.984 143 F HN 0.003 nan 8.300 nan 0.000 0.477 144 T N 0.985 115.530 114.554 -0.016 0.000 2.821 144 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 144 T C 2.199 176.838 174.700 -0.100 0.000 1.046 144 T CA 1.669 63.747 62.100 -0.037 0.000 1.139 144 T CB -0.365 68.616 68.868 0.188 0.000 0.871 144 T HN 0.268 nan 8.240 nan 0.000 0.454 145 I N 0.743 121.274 120.570 -0.066 0.000 2.286 145 I HA -0.158 4.010 4.170 -0.003 0.000 0.245 145 I C 2.830 178.848 176.117 -0.165 0.000 1.104 145 I CA 1.178 62.418 61.300 -0.100 0.000 1.397 145 I CB -0.343 37.621 38.000 -0.060 0.000 1.072 145 I HN 0.250 nan 8.210 nan 0.000 0.417 146 Q N 1.142 120.833 119.800 -0.180 0.000 2.020 146 Q HA -0.277 4.061 4.340 -0.003 0.000 0.202 146 Q C 2.138 178.000 176.000 -0.230 0.000 0.982 146 Q CA 2.176 57.864 55.803 -0.192 0.000 0.838 146 Q CB -0.054 28.594 28.738 -0.150 0.000 0.899 146 Q HN 0.616 nan 8.270 nan 0.000 0.423 147 E N -0.597 119.397 120.200 -0.343 0.000 2.208 147 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 147 E C 1.638 178.086 176.600 -0.254 0.000 0.988 147 E CA 1.595 57.807 56.400 -0.313 0.000 0.828 147 E CB -0.131 29.292 29.700 -0.462 0.000 0.763 147 E HN 0.438 nan 8.360 nan 0.000 0.478 148 T N -1.688 112.688 114.554 -0.296 0.000 2.937 148 T HA -0.005 4.343 4.350 -0.003 0.000 0.260 148 T C 1.823 176.361 174.700 -0.270 0.000 1.051 148 T CA 0.436 62.313 62.100 -0.372 0.000 1.141 148 T CB 0.170 68.701 68.868 -0.561 0.000 0.879 148 T HN 0.032 nan 8.240 nan 0.000 0.459 149 Q N 0.679 120.351 119.800 -0.214 0.000 2.391 149 Q HA 0.321 4.659 4.340 -0.003 0.000 0.211 149 Q C 2.039 177.955 176.000 -0.139 0.000 0.908 149 Q CA 0.937 56.642 55.803 -0.165 0.000 0.920 149 Q CB 0.137 28.789 28.738 -0.143 0.000 1.056 149 Q HN 0.760 nan 8.270 nan 0.000 0.523 150 G N 2.051 110.766 108.800 -0.142 0.000 2.195 150 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.246 150 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.246 150 G C 0.294 175.130 174.900 -0.107 0.000 0.984 150 G CA 0.473 45.505 45.100 -0.114 0.000 0.633 150 G HN 0.421 nan 8.290 nan 0.000 0.525 151 R N -1.382 119.042 120.500 -0.126 0.000 2.766 151 R HA 0.773 5.111 4.340 -0.003 0.000 0.270 151 R C -0.213 175.974 176.300 -0.188 0.000 1.035 151 R CA -1.043 54.977 56.100 -0.133 0.000 0.911 151 R CB 0.411 30.650 30.300 -0.102 0.000 1.243 151 R HN 0.176 nan 8.270 nan 0.000 0.460 152 L N 0.415 121.481 121.223 -0.262 0.000 3.014 152 L HA 0.360 4.698 4.340 -0.003 0.000 0.263 152 L C -1.038 175.710 176.870 -0.204 0.000 1.207 152 L CA -0.019 54.587 54.840 -0.391 0.000 1.017 152 L CB 0.239 41.711 42.059 -0.979 0.000 1.360 152 L HN 0.691 nan 8.230 nan 0.000 0.560 153 D N -1.463 118.889 120.400 -0.080 0.000 2.547 153 D HA 0.337 4.976 4.640 -0.003 0.000 0.231 153 D C -0.239 176.020 176.300 -0.069 0.000 1.099 153 D CA -0.744 53.261 54.000 0.008 0.000 0.901 153 D CB 0.734 41.570 40.800 0.060 0.000 1.478 153 D HN -0.151 nan 8.370 nan 0.000 0.471 154 N N 0.197 118.841 118.700 -0.093 0.000 2.758 154 N HA -0.163 4.576 4.740 -0.003 0.000 0.248 154 N C -1.187 174.171 175.510 -0.254 0.000 1.076 154 N CA 0.547 53.497 53.050 -0.167 0.000 0.696 154 N CB -1.017 37.387 38.487 -0.139 0.000 0.979 154 N HN 0.439 nan 8.380 nan 0.000 0.550 155 L N -0.105 120.971 121.223 -0.245 0.000 2.334 155 L HA 0.407 4.745 4.340 -0.003 0.000 0.270 155 L C 0.499 177.217 176.870 -0.254 0.000 1.018 155 L CA -0.687 54.011 54.840 -0.237 0.000 0.811 155 L CB 1.216 43.185 42.059 -0.151 0.000 1.271 155 L HN 0.155 nan 8.230 nan 0.000 0.443 156 H N 0.781 119.789 119.070 -0.103 0.000 2.725 156 H HA 0.379 4.933 4.556 -0.004 0.000 0.283 156 H C -1.031 174.313 175.328 0.026 0.000 1.110 156 H CA -0.605 55.425 56.048 -0.031 0.000 1.289 156 H CB 1.349 31.177 29.762 0.111 0.000 1.400 156 H HN 0.128 nan 8.280 nan 0.000 0.493 157 V N 2.937 122.885 119.914 0.056 0.000 2.347 157 V HA 0.465 4.583 4.120 -0.003 0.000 0.280 157 V C 0.120 176.363 176.094 0.249 0.000 1.021 157 V CA -0.628 61.737 62.300 0.108 0.000 0.847 157 V CB 1.109 32.953 31.823 0.033 0.000 0.990 157 V HN 0.818 nan 8.190 nan 0.000 0.444 158 A N 6.684 129.646 122.820 0.236 0.000 2.274 158 A HA 0.836 5.154 4.320 -0.003 0.000 0.309 158 A C -0.431 177.304 177.584 0.251 0.000 1.226 158 A CA -0.452 51.723 52.037 0.231 0.000 0.853 158 A CB 0.622 19.652 19.000 0.051 0.000 1.146 158 A HN 0.815 nan 8.150 nan 0.000 0.518 159 M N 2.844 122.633 119.600 0.315 0.000 2.294 159 M HA 0.549 5.027 4.480 -0.003 0.000 0.335 159 M C -1.193 175.270 176.300 0.272 0.000 1.079 159 M CA -0.275 55.232 55.300 0.345 0.000 0.982 159 M CB 2.004 34.864 32.600 0.433 0.000 1.651 159 M HN 0.419 nan 8.290 nan 0.000 0.437 160 V N 2.886 122.917 119.914 0.195 0.000 2.841 160 V HA 0.975 5.094 4.120 -0.003 0.000 0.310 160 V C 0.259 176.416 176.094 0.105 0.000 1.090 160 V CA 0.036 62.411 62.300 0.125 0.000 0.930 160 V CB 1.345 33.222 31.823 0.090 0.000 1.014 160 V HN 1.090 nan 8.190 nan 0.000 0.425 161 G N 3.677 112.555 108.800 0.129 0.000 2.390 161 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.202 161 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.202 161 G C -0.919 174.049 174.900 0.115 0.000 1.210 161 G CA 0.077 45.257 45.100 0.132 0.000 1.271 161 G HN 0.781 nan 8.290 nan 0.000 0.543 162 D N 1.897 122.342 120.400 0.075 0.000 2.479 162 D HA 0.515 5.153 4.640 -0.003 0.000 0.218 162 D C 1.772 178.087 176.300 0.025 0.000 1.131 162 D CA -0.361 53.679 54.000 0.067 0.000 0.916 162 D CB 0.048 40.905 40.800 0.094 0.000 1.022 162 D HN 0.360 nan 8.370 nan 0.000 0.515 163 L N 2.636 123.857 121.223 -0.004 0.000 2.341 163 L HA 0.031 4.369 4.340 -0.003 0.000 0.214 163 L C 2.273 179.112 176.870 -0.052 0.000 1.115 163 L CA 0.367 55.181 54.840 -0.044 0.000 0.820 163 L CB -0.084 41.910 42.059 -0.109 0.000 0.944 163 L HN 0.315 nan 8.230 nan 0.000 0.452 164 K N 0.177 120.487 120.400 -0.150 0.000 2.103 164 K HA -0.146 4.172 4.320 -0.003 0.000 0.204 164 K C 1.176 177.579 176.600 -0.329 0.000 1.052 164 K CA 1.460 57.547 56.287 -0.333 0.000 0.945 164 K CB 0.167 32.291 32.500 -0.626 0.000 0.722 164 K HN 0.219 nan 8.250 nan 0.000 0.443 165 Y N -0.988 119.338 120.300 0.044 0.000 2.527 165 Y HA 0.309 4.858 4.550 -0.003 0.000 0.247 165 Y C 0.653 176.462 175.900 -0.152 0.000 1.138 165 Y CA -0.481 57.612 58.100 -0.012 0.000 1.228 165 Y CB 0.736 39.199 38.460 0.004 0.000 1.252 165 Y HN -0.052 nan 8.280 nan 0.000 0.531 166 G N 2.393 111.137 108.800 -0.094 0.000 2.367 166 G HA2 0.111 4.070 3.960 -0.003 0.000 0.280 166 G HA3 0.111 4.070 3.960 -0.003 0.000 0.280 166 G C 1.194 175.876 174.900 -0.362 0.000 1.175 166 G CA -0.405 44.619 45.100 -0.126 0.000 1.001 166 G HN 0.380 nan 8.290 nan 0.000 0.437 167 R N 1.601 121.983 120.500 -0.197 0.000 2.120 167 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 167 R C 1.963 178.236 176.300 -0.045 0.000 1.123 167 R CA 2.012 58.015 56.100 -0.161 0.000 0.975 167 R CB -1.200 29.125 30.300 0.042 0.000 0.866 167 R HN 0.524 nan 8.270 nan 0.000 0.446 168 T N 0.103 114.679 114.554 0.038 0.000 2.788 168 T HA -0.108 4.241 4.350 -0.003 0.000 0.268 168 T C 2.143 176.893 174.700 0.084 0.000 1.044 168 T CA 1.536 63.701 62.100 0.109 0.000 1.139 168 T CB -0.732 68.253 68.868 0.195 0.000 0.867 168 T HN 0.253 nan 8.240 nan 0.000 0.454 169 V N -0.589 119.359 119.914 0.057 0.000 2.871 169 V HA -0.015 4.103 4.120 -0.003 0.000 0.256 169 V C 2.226 178.342 176.094 0.038 0.000 1.082 169 V CA 1.165 63.495 62.300 0.049 0.000 1.105 169 V CB -1.321 30.558 31.823 0.093 0.000 0.713 169 V HN 0.619 nan 8.190 nan 0.000 0.473 170 H N 0.673 119.709 119.070 -0.056 0.000 2.333 170 H HA -0.027 4.527 4.556 -0.003 0.000 0.302 170 H C 2.691 177.980 175.328 -0.064 0.000 1.075 170 H CA 1.203 57.184 56.048 -0.111 0.000 1.348 170 H CB 0.015 29.754 29.762 -0.038 0.000 1.393 170 H HN 0.448 nan 8.280 nan 0.000 0.509 171 S N 1.010 116.787 115.700 0.128 0.000 2.353 171 S HA -0.154 4.314 4.470 -0.003 0.000 0.222 171 S C 2.140 176.760 174.600 0.033 0.000 1.035 171 S CA 1.021 59.272 58.200 0.086 0.000 1.025 171 S CB -0.359 62.899 63.200 0.096 0.000 0.902 171 S HN 0.142 nan 8.310 nan 0.000 0.440 172 L N 1.490 122.706 121.223 -0.013 0.000 2.079 172 L HA -0.119 4.220 4.340 -0.003 0.000 0.210 172 L C 2.294 179.133 176.870 -0.052 0.000 1.081 172 L CA 1.733 56.538 54.840 -0.059 0.000 0.752 172 L CB -1.071 40.859 42.059 -0.216 0.000 0.896 172 L HN 0.277 nan 8.230 nan 0.000 0.433 173 T N -1.791 112.691 114.554 -0.120 0.000 2.770 173 T HA -0.189 4.159 4.350 -0.003 0.000 0.263 173 T C 1.790 176.411 174.700 -0.131 0.000 1.039 173 T CA 1.242 63.180 62.100 -0.270 0.000 1.142 173 T CB -0.118 68.528 68.868 -0.370 0.000 0.868 173 T HN 0.292 nan 8.240 nan 0.000 0.435 174 Q N 0.793 120.555 119.800 -0.064 0.000 2.096 174 Q HA -0.160 4.178 4.340 -0.003 0.000 0.208 174 Q C 2.474 178.499 176.000 0.042 0.000 0.993 174 Q CA 2.056 57.856 55.803 -0.004 0.000 0.862 174 Q CB -0.418 28.338 28.738 0.030 0.000 0.915 174 Q HN 0.572 nan 8.270 nan 0.000 0.416 175 A N -0.211 122.654 122.820 0.075 0.000 1.873 175 A HA -0.124 4.195 4.320 -0.003 0.000 0.215 175 A C 1.974 179.701 177.584 0.239 0.000 1.186 175 A CA 1.119 53.239 52.037 0.138 0.000 0.616 175 A CB -0.622 18.468 19.000 0.150 0.000 0.823 175 A HN 0.398 nan 8.150 nan 0.000 0.442 176 L N -0.703 120.672 121.223 0.253 0.000 2.275 176 L HA -0.087 4.251 4.340 -0.003 0.000 0.215 176 L C 2.564 179.651 176.870 0.360 0.000 1.119 176 L CA 0.640 55.715 54.840 0.391 0.000 0.790 176 L CB -0.253 42.071 42.059 0.441 0.000 0.919 176 L HN 0.427 nan 8.230 nan 0.000 0.443 177 A N -0.599 122.358 122.820 0.228 0.000 2.252 177 A HA -0.047 4.271 4.320 -0.003 0.000 0.207 177 A C 1.978 179.590 177.584 0.047 0.000 1.194 177 A CA 0.563 52.701 52.037 0.170 0.000 0.809 177 A CB -0.239 18.824 19.000 0.105 0.000 0.814 177 A HN 0.300 nan 8.150 nan 0.000 0.482 178 K N -1.393 118.979 120.400 -0.046 0.000 2.323 178 K HA 0.226 4.545 4.320 -0.003 0.000 0.197 178 K C -0.390 175.905 176.600 -0.508 0.000 1.043 178 K CA 0.093 56.215 56.287 -0.276 0.000 0.997 178 K CB 0.176 32.444 32.500 -0.387 0.000 0.807 178 K HN 0.453 nan 8.250 nan 0.000 0.497 179 F N 1.258 121.239 119.950 0.051 0.000 2.321 179 F HA 0.192 4.717 4.527 -0.003 0.000 0.318 179 F C 0.776 176.589 175.800 0.022 0.000 1.129 179 F CA -0.578 57.440 58.000 0.031 0.000 1.074 179 F CB 0.542 39.557 39.000 0.026 0.000 1.432 179 F HN -0.175 nan 8.300 nan 0.000 0.502 180 D N -0.988 119.512 120.400 0.167 0.000 2.340 180 D HA 0.392 5.030 4.640 -0.003 0.000 0.240 180 D C 0.566 176.888 176.300 0.036 0.000 1.001 180 D CA 0.275 54.317 54.000 0.070 0.000 0.888 180 D CB 1.811 42.636 40.800 0.042 0.000 1.310 180 D HN 0.717 nan 8.370 nan 0.000 0.474 181 G N 1.462 110.264 108.800 0.003 0.000 2.168 181 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.263 181 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.263 181 G C 0.262 175.097 174.900 -0.108 0.000 0.977 181 G CA -0.208 44.865 45.100 -0.045 0.000 0.659 181 G HN 0.457 nan 8.290 nan 0.000 0.533 182 N N 0.361 118.989 118.700 -0.120 0.000 2.530 182 N HA 0.404 5.142 4.740 -0.003 0.000 0.273 182 N C 0.239 175.490 175.510 -0.431 0.000 1.173 182 N CA 0.015 52.887 53.050 -0.296 0.000 0.967 182 N CB 0.834 39.151 38.487 -0.283 0.000 1.109 182 N HN 0.283 nan 8.380 nan 0.000 0.453 183 R N 2.050 122.237 120.500 -0.521 0.000 2.494 183 R HA 0.412 4.750 4.340 -0.003 0.000 0.305 183 R C -1.302 174.520 176.300 -0.797 0.000 0.959 183 R CA -0.470 55.340 56.100 -0.484 0.000 0.864 183 R CB 0.545 30.701 30.300 -0.240 0.000 1.159 183 R HN 0.343 nan 8.270 nan 0.000 0.446 184 F N 3.489 123.218 119.950 -0.368 0.000 2.482 184 F HA 0.429 4.955 4.527 -0.002 0.000 0.331 184 F C -0.594 174.778 175.800 -0.714 0.000 1.115 184 F CA -0.577 57.114 58.000 -0.514 0.000 0.955 184 F CB 1.365 39.984 39.000 -0.635 0.000 1.136 184 F HN 0.353 nan 8.300 nan 0.000 0.452 185 Y N 3.021 123.186 120.300 -0.225 0.000 2.341 185 Y HA 0.554 5.102 4.550 -0.004 0.000 0.338 185 Y C -1.011 174.867 175.900 -0.035 0.000 0.965 185 Y CA -1.024 57.045 58.100 -0.053 0.000 1.108 185 Y CB 1.240 39.687 38.460 -0.022 0.000 1.180 185 Y HN 0.308 nan 8.280 nan 0.000 0.458 186 F N 4.308 124.501 119.950 0.406 0.000 2.382 186 F HA 0.478 5.004 4.527 -0.002 0.000 0.361 186 F C -0.742 175.146 175.800 0.146 0.000 1.109 186 F CA -1.254 56.879 58.000 0.222 0.000 1.031 186 F CB 0.700 39.785 39.000 0.140 0.000 1.234 186 F HN 0.264 nan 8.300 nan 0.000 0.445 187 I N 3.651 124.360 120.570 0.233 0.000 2.337 187 I HA 0.609 4.778 4.170 -0.003 0.000 0.285 187 I C 0.046 176.122 176.117 -0.068 0.000 1.041 187 I CA -0.092 61.210 61.300 0.004 0.000 1.199 187 I CB 0.681 38.600 38.000 -0.134 0.000 1.370 187 I HN 0.617 nan 8.210 nan 0.000 0.470 188 A N 7.080 129.873 122.820 -0.045 0.000 2.454 188 A HA 0.934 5.252 4.320 -0.003 0.000 0.302 188 A C -2.773 174.896 177.584 0.142 0.000 1.079 188 A CA -1.785 50.283 52.037 0.052 0.000 0.731 188 A CB 0.994 20.026 19.000 0.054 0.000 1.299 188 A HN 0.382 nan 8.150 nan 0.000 0.413 189 P HA 0.074 nan 4.420 nan 0.000 0.263 189 P C 0.123 177.535 177.300 0.186 0.000 1.195 189 P CA 0.070 63.403 63.100 0.388 0.000 0.762 189 P CB 0.535 32.422 31.700 0.312 0.000 0.799 190 D N 3.049 123.534 120.400 0.142 0.000 2.354 190 D HA -0.186 4.452 4.640 -0.003 0.000 0.216 190 D C 1.218 177.552 176.300 0.056 0.000 0.970 190 D CA 0.947 54.995 54.000 0.081 0.000 0.905 190 D CB -0.298 40.546 40.800 0.073 0.000 0.903 190 D HN 0.357 nan 8.370 nan 0.000 0.508 191 A N 0.337 123.201 122.820 0.074 0.000 2.119 191 A HA 0.115 4.434 4.320 -0.003 0.000 0.217 191 A C 1.889 179.498 177.584 0.042 0.000 1.153 191 A CA 0.312 52.386 52.037 0.062 0.000 0.692 191 A CB -0.197 18.852 19.000 0.082 0.000 0.799 191 A HN 0.311 nan 8.150 nan 0.000 0.458 192 L N -0.353 120.891 121.223 0.036 0.000 3.186 192 L HA 0.456 4.795 4.340 -0.003 0.000 0.292 192 L C 0.314 177.152 176.870 -0.054 0.000 1.303 192 L CA -0.431 54.404 54.840 -0.009 0.000 0.940 192 L CB 0.516 42.616 42.059 0.067 0.000 1.358 192 L HN 0.264 nan 8.230 nan 0.000 0.581 193 A N 0.167 122.935 122.820 -0.088 0.000 2.269 193 A HA 0.702 5.020 4.320 -0.003 0.000 0.319 193 A C 0.431 177.877 177.584 -0.230 0.000 1.110 193 A CA -0.598 51.365 52.037 -0.122 0.000 0.847 193 A CB 0.767 19.716 19.000 -0.085 0.000 1.161 193 A HN 0.177 nan 8.150 nan 0.000 0.497 194 M N 1.151 120.546 119.600 -0.341 0.000 2.243 194 M HA 0.024 4.502 4.480 -0.003 0.000 0.365 194 M C -2.057 173.958 176.300 -0.475 0.000 1.327 194 M CA -1.082 53.897 55.300 -0.535 0.000 0.918 194 M CB -0.810 31.252 32.600 -0.896 0.000 1.894 194 M HN 0.318 nan 8.290 nan 0.000 0.473 195 P HA 0.079 nan 4.420 nan 0.000 0.272 195 P C 0.262 177.326 177.300 -0.393 0.000 1.230 195 P CA -0.165 62.694 63.100 -0.402 0.000 0.788 195 P CB 0.462 31.905 31.700 -0.429 0.000 0.949 196 Q N 1.587 121.262 119.800 -0.209 0.000 2.224 196 Q HA -0.198 4.141 4.340 -0.003 0.000 0.203 196 Q C 1.773 177.683 176.000 -0.151 0.000 0.970 196 Q CA 1.671 57.371 55.803 -0.172 0.000 0.865 196 Q CB -0.919 27.777 28.738 -0.069 0.000 0.922 196 Q HN 0.619 nan 8.270 nan 0.000 0.445 197 Y N -1.514 118.667 120.300 -0.199 0.000 2.165 197 Y HA -0.171 4.378 4.550 -0.003 0.000 0.286 197 Y C 1.561 177.329 175.900 -0.220 0.000 1.155 197 Y CA 0.981 58.972 58.100 -0.180 0.000 1.164 197 Y CB -0.487 37.874 38.460 -0.164 0.000 0.978 197 Y HN 0.042 nan 8.280 nan 0.000 0.513 198 I N 1.013 121.121 120.570 -0.769 0.000 2.226 198 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 198 I C 2.468 178.303 176.117 -0.470 0.000 1.100 198 I CA 1.373 62.270 61.300 -0.672 0.000 1.374 198 I CB -1.139 36.345 38.000 -0.860 0.000 1.057 198 I HN 0.420 nan 8.210 nan 0.000 0.413 199 L N 0.042 120.941 121.223 -0.539 0.000 2.056 199 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 199 L C 2.259 178.988 176.870 -0.236 0.000 1.078 199 L CA 1.178 55.672 54.840 -0.577 0.000 0.749 199 L CB -0.661 40.980 42.059 -0.696 0.000 0.901 199 L HN 0.183 nan 8.230 nan 0.000 0.433 200 D N -0.115 120.211 120.400 -0.123 0.000 2.097 200 D HA -0.219 4.419 4.640 -0.003 0.000 0.195 200 D C 2.160 178.461 176.300 0.002 0.000 0.989 200 D CA 1.171 55.165 54.000 -0.010 0.000 0.827 200 D CB -0.158 40.646 40.800 0.006 0.000 0.966 200 D HN 0.160 nan 8.370 nan 0.000 0.456 201 M N 0.591 120.178 119.600 -0.022 0.000 2.108 201 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 201 M C 2.013 178.321 176.300 0.013 0.000 1.066 201 M CA 1.267 56.566 55.300 -0.001 0.000 1.107 201 M CB -0.544 32.052 32.600 -0.008 0.000 1.356 201 M HN 0.021 nan 8.290 nan 0.000 0.406 202 L N -0.185 121.028 121.223 -0.018 0.000 2.131 202 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 202 L C 1.956 178.923 176.870 0.162 0.000 1.092 202 L CA 1.112 55.989 54.840 0.062 0.000 0.759 202 L CB -0.924 41.146 42.059 0.019 0.000 0.903 202 L HN 0.275 nan 8.230 nan 0.000 0.435 203 D N -0.150 120.354 120.400 0.174 0.000 2.194 203 D HA -0.116 4.523 4.640 -0.003 0.000 0.204 203 D C 2.079 178.448 176.300 0.115 0.000 0.964 203 D CA 0.747 54.866 54.000 0.199 0.000 0.846 203 D CB 0.115 41.046 40.800 0.218 0.000 0.962 203 D HN 0.349 nan 8.370 nan 0.000 0.490 204 E N 0.559 120.807 120.200 0.080 0.000 2.153 204 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 204 E C 1.407 178.038 176.600 0.052 0.000 0.988 204 E CA 0.751 57.183 56.400 0.054 0.000 0.811 204 E CB 0.183 29.906 29.700 0.038 0.000 0.746 204 E HN 0.125 nan 8.360 nan 0.000 0.466 205 K N -0.507 119.929 120.400 0.061 0.000 2.487 205 K HA 0.062 4.381 4.320 -0.003 0.000 0.192 205 K C 1.175 177.813 176.600 0.063 0.000 1.027 205 K CA 0.742 57.062 56.287 0.054 0.000 1.054 205 K CB 0.591 33.126 32.500 0.058 0.000 0.824 205 K HN 0.259 nan 8.250 nan 0.000 0.510 206 G N 1.986 110.833 108.800 0.077 0.000 2.155 206 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.257 206 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.257 206 G C 0.144 175.101 174.900 0.094 0.000 0.983 206 G CA 0.042 45.185 45.100 0.072 0.000 0.676 206 G HN 0.294 nan 8.290 nan 0.000 0.528 207 I N 1.419 122.078 120.570 0.149 0.000 2.575 207 I HA 0.499 4.667 4.170 -0.003 0.000 0.285 207 I C 1.064 177.326 176.117 0.241 0.000 1.085 207 I CA 0.340 61.751 61.300 0.184 0.000 1.403 207 I CB 1.329 39.487 38.000 0.265 0.000 1.409 207 I HN 0.337 nan 8.210 nan 0.000 0.557 208 A N 7.792 130.689 122.820 0.128 0.000 2.331 208 A HA 0.616 4.934 4.320 -0.003 0.000 0.283 208 A C -0.791 176.873 177.584 0.132 0.000 1.142 208 A CA -0.352 51.706 52.037 0.035 0.000 0.812 208 A CB 0.284 19.237 19.000 -0.079 0.000 1.074 208 A HN 0.788 nan 8.150 nan 0.000 0.497 209 W N 0.603 121.873 121.300 -0.049 0.000 3.075 209 W HA 0.739 5.398 4.660 -0.002 0.000 0.334 209 W C -1.041 175.424 176.519 -0.090 0.000 1.243 209 W CA -0.645 56.642 57.345 -0.097 0.000 1.170 209 W CB 0.738 30.250 29.460 0.088 0.000 1.452 209 W HN 0.962 nan 8.180 nan 0.000 0.572 210 S N 1.047 116.828 115.700 0.135 0.000 2.570 210 S HA 0.702 5.170 4.470 -0.003 0.000 0.270 210 S C -1.299 173.482 174.600 0.303 0.000 1.149 210 S CA -1.071 57.153 58.200 0.039 0.000 0.837 210 S CB 2.185 65.334 63.200 -0.085 0.000 1.124 210 S HN 0.488 nan 8.310 nan 0.000 0.465 211 L N 2.621 123.940 121.223 0.160 0.000 2.307 211 L HA 0.616 4.954 4.340 -0.003 0.000 0.284 211 L C -0.194 176.608 176.870 -0.114 0.000 1.023 211 L CA -0.484 54.490 54.840 0.223 0.000 0.810 211 L CB 1.074 43.292 42.059 0.264 0.000 1.231 211 L HN 0.757 nan 8.230 nan 0.000 0.423 212 H N 0.452 119.606 119.070 0.140 0.000 2.906 212 H HA 0.363 4.917 4.556 -0.003 0.000 0.337 212 H C 0.036 175.342 175.328 -0.036 0.000 1.257 212 H CA -0.496 55.581 56.048 0.049 0.000 1.192 212 H CB 2.276 32.053 29.762 0.025 0.000 1.912 212 H HN 0.575 nan 8.280 nan 0.000 0.573 213 S N -0.466 115.279 115.700 0.075 0.000 2.564 213 S HA 0.087 4.555 4.470 -0.003 0.000 0.231 213 S C 0.534 174.990 174.600 -0.240 0.000 1.067 213 S CA 0.011 58.172 58.200 -0.065 0.000 0.908 213 S CB 0.535 63.756 63.200 0.036 0.000 0.809 213 S HN 0.589 nan 8.310 nan 0.000 0.491 214 S N -0.057 115.567 115.700 -0.126 0.000 2.533 214 S HA 0.599 5.067 4.470 -0.003 0.000 0.271 214 S C 0.414 174.953 174.600 -0.102 0.000 1.143 214 S CA -0.890 57.233 58.200 -0.129 0.000 0.891 214 S CB 0.610 63.836 63.200 0.045 0.000 1.105 214 S HN 0.072 nan 8.310 nan 0.000 0.468 215 I N 1.877 122.392 120.570 -0.091 0.000 2.194 215 I HA -0.211 3.957 4.170 -0.003 0.000 0.246 215 I C 2.914 178.963 176.117 -0.112 0.000 1.093 215 I CA 1.945 63.184 61.300 -0.102 0.000 1.355 215 I CB -0.269 37.709 38.000 -0.037 0.000 1.046 215 I HN 0.973 nan 8.210 nan 0.000 0.413 216 E N 1.707 121.877 120.200 -0.051 0.000 2.147 216 E HA -0.328 4.020 4.350 -0.003 0.000 0.199 216 E C 1.819 178.364 176.600 -0.092 0.000 1.005 216 E CA 1.963 58.337 56.400 -0.044 0.000 0.810 216 E CB -0.189 29.519 29.700 0.013 0.000 0.736 216 E HN 0.610 nan 8.360 nan 0.000 0.460 217 E N -0.290 119.848 120.200 -0.104 0.000 2.153 217 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 217 E C 2.042 178.469 176.600 -0.289 0.000 0.988 217 E CA 1.692 58.008 56.400 -0.138 0.000 0.811 217 E CB 0.193 29.850 29.700 -0.072 0.000 0.746 217 E HN 0.403 nan 8.360 nan 0.000 0.466 218 V N -2.783 116.879 119.914 -0.419 0.000 3.605 218 V HA 0.101 4.219 4.120 -0.003 0.000 0.284 218 V C 1.807 177.625 176.094 -0.459 0.000 1.386 218 V CA 0.102 62.023 62.300 -0.630 0.000 1.053 218 V CB 0.334 31.498 31.823 -1.099 0.000 0.857 218 V HN 0.089 nan 8.190 nan 0.000 0.436 219 M N 3.245 122.665 119.600 -0.300 0.000 2.128 219 M HA -0.233 4.245 4.480 -0.003 0.000 0.253 219 M C 1.967 178.140 176.300 -0.212 0.000 1.079 219 M CA 2.728 57.895 55.300 -0.222 0.000 1.082 219 M CB -0.909 31.590 32.600 -0.168 0.000 1.335 219 M HN 0.512 nan 8.290 nan 0.000 0.401 220 A N -1.541 121.151 122.820 -0.213 0.000 2.119 220 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 220 A C 1.892 179.378 177.584 -0.165 0.000 1.153 220 A CA 1.510 53.445 52.037 -0.170 0.000 0.692 220 A CB -0.591 18.317 19.000 -0.153 0.000 0.799 220 A HN 0.713 nan 8.150 nan 0.000 0.458 221 E N -1.153 118.905 120.200 -0.238 0.000 2.489 221 E HA 0.191 4.540 4.350 -0.003 0.000 0.204 221 E C -0.563 175.919 176.600 -0.197 0.000 1.006 221 E CA -0.168 56.080 56.400 -0.254 0.000 0.936 221 E CB 0.733 30.204 29.700 -0.381 0.000 1.002 221 E HN 0.265 nan 8.360 nan 0.000 0.488 222 V N 1.774 121.593 119.914 -0.157 0.000 2.539 222 V HA 0.044 4.162 4.120 -0.003 0.000 0.292 222 V C 0.293 176.404 176.094 0.029 0.000 1.045 222 V CA 0.010 62.279 62.300 -0.051 0.000 0.945 222 V CB 1.704 33.411 31.823 -0.195 0.000 0.993 222 V HN 0.076 nan 8.190 nan 0.000 0.464 223 D N 3.232 123.681 120.400 0.082 0.000 2.725 223 D HA 0.199 4.837 4.640 -0.003 0.000 0.269 223 D C 0.104 176.425 176.300 0.034 0.000 1.018 223 D CA 0.622 54.649 54.000 0.044 0.000 0.956 223 D CB 0.618 41.429 40.800 0.019 0.000 1.141 223 D HN 0.223 nan 8.370 nan 0.000 0.478 224 I N 2.124 122.728 120.570 0.057 0.000 2.354 224 I HA 0.257 4.425 4.170 -0.003 0.000 0.292 224 I C -0.118 176.070 176.117 0.119 0.000 0.989 224 I CA -0.567 60.782 61.300 0.081 0.000 1.188 224 I CB 2.025 40.071 38.000 0.077 0.000 1.342 224 I HN -0.062 nan 8.210 nan 0.000 0.457 225 L N 7.826 129.128 121.223 0.131 0.000 2.264 225 L HA 0.319 4.657 4.340 -0.003 0.000 0.287 225 L C -1.405 175.593 176.870 0.214 0.000 1.039 225 L CA -0.685 54.235 54.840 0.135 0.000 0.829 225 L CB 0.735 42.842 42.059 0.079 0.000 1.211 225 L HN 0.509 nan 8.230 nan 0.000 0.427 226 Y N 6.279 126.629 120.300 0.083 0.000 2.434 226 Y HA 0.362 4.910 4.550 -0.003 0.000 0.341 226 Y C -0.094 175.814 175.900 0.013 0.000 0.965 226 Y CA -0.860 57.279 58.100 0.065 0.000 1.205 226 Y CB 0.707 39.219 38.460 0.086 0.000 1.121 226 Y HN 0.479 nan 8.280 nan 0.000 0.507 227 M N 4.580 124.076 119.600 -0.173 0.000 2.288 227 M HA 0.356 4.834 4.480 -0.003 0.000 0.334 227 M C -0.116 175.835 176.300 -0.582 0.000 1.150 227 M CA 0.001 55.163 55.300 -0.230 0.000 1.118 227 M CB 1.215 33.721 32.600 -0.156 0.000 1.501 227 M HN 0.565 nan 8.290 nan 0.000 0.462 228 T N 1.040 115.369 114.554 -0.375 0.000 2.916 228 T HA 0.644 4.992 4.350 -0.003 0.000 0.292 228 T C -0.272 174.316 174.700 -0.186 0.000 1.055 228 T CA -1.173 60.695 62.100 -0.386 0.000 1.009 228 T CB 1.788 70.588 68.868 -0.113 0.000 1.118 228 T HN 0.645 nan 8.240 nan 0.000 0.497 229 R N 0.185 120.658 120.500 -0.045 0.000 2.441 229 R HA 0.659 4.998 4.340 -0.003 0.000 0.284 229 R C -0.933 175.380 176.300 0.022 0.000 1.070 229 R CA -0.834 55.311 56.100 0.075 0.000 1.047 229 R CB 0.342 30.717 30.300 0.125 0.000 1.016 229 R HN 0.311 nan 8.270 nan 0.000 0.477 230 V N 3.546 123.456 119.914 -0.006 0.000 2.385 230 V HA 0.029 4.147 4.120 -0.003 0.000 0.269 230 V C 0.245 176.214 176.094 -0.207 0.000 1.043 230 V CA -0.477 61.772 62.300 -0.085 0.000 0.906 230 V CB 1.210 32.977 31.823 -0.093 0.000 0.995 230 V HN 0.675 nan 8.190 nan 0.000 0.467 231 Q N 5.371 125.092 119.800 -0.132 0.000 2.301 231 Q HA 0.019 4.357 4.340 -0.003 0.000 0.262 231 Q C 1.328 177.192 176.000 -0.227 0.000 1.168 231 Q CA 0.004 55.725 55.803 -0.137 0.000 0.908 231 Q CB 0.506 29.199 28.738 -0.075 0.000 1.348 231 Q HN 0.781 nan 8.270 nan 0.000 0.441 232 K N 1.246 121.468 120.400 -0.298 0.000 2.504 232 K HA -0.107 4.211 4.320 -0.003 0.000 0.195 232 K C 0.316 176.848 176.600 -0.114 0.000 1.036 232 K CA 0.690 56.781 56.287 -0.326 0.000 0.984 232 K CB 0.410 32.739 32.500 -0.285 0.000 0.788 232 K HN 0.167 nan 8.250 nan 0.000 0.488 233 E N 1.509 121.656 120.200 -0.090 0.000 2.106 233 E HA -0.052 4.297 4.350 -0.003 0.000 0.192 233 E C 1.478 178.043 176.600 -0.058 0.000 0.984 233 E CA 0.897 57.262 56.400 -0.058 0.000 0.806 233 E CB -0.052 29.608 29.700 -0.067 0.000 0.750 233 E HN 0.240 nan 8.360 nan 0.000 0.458 234 R N 0.076 120.528 120.500 -0.079 0.000 2.325 234 R HA 0.182 4.520 4.340 -0.003 0.000 0.214 234 R C -0.201 176.099 176.300 0.000 0.000 0.961 234 R CA 0.061 56.127 56.100 -0.057 0.000 1.086 234 R CB -0.190 30.075 30.300 -0.058 0.000 1.037 234 R HN 0.078 nan 8.270 nan 0.000 0.493 235 L N -0.592 120.626 121.223 -0.007 0.000 2.518 235 L HA 0.268 4.606 4.340 -0.003 0.000 0.257 235 L C -1.193 175.706 176.870 0.049 0.000 0.980 235 L CA -0.943 53.913 54.840 0.027 0.000 0.837 235 L CB 2.484 44.546 42.059 0.004 0.000 1.410 235 L HN -0.176 nan 8.230 nan 0.000 0.410 236 D N 2.967 123.409 120.400 0.070 0.000 2.256 236 D HA 0.376 5.014 4.640 -0.003 0.000 0.250 236 D C -1.554 174.812 176.300 0.109 0.000 1.093 236 D CA -1.520 52.521 54.000 0.069 0.000 0.882 236 D CB 1.730 42.562 40.800 0.053 0.000 1.185 236 D HN 0.308 nan 8.370 nan 0.000 0.437 237 P HA -0.191 nan 4.420 nan 0.000 0.217 237 P C 0.630 177.965 177.300 0.059 0.000 1.148 237 P CA 1.091 64.264 63.100 0.121 0.000 0.834 237 P CB 0.167 31.911 31.700 0.074 0.000 0.783 238 S N -0.334 115.390 115.700 0.039 0.000 2.489 238 S HA -0.071 4.397 4.470 -0.003 0.000 0.228 238 S C 2.002 176.611 174.600 0.016 0.000 0.995 238 S CA 0.595 58.801 58.200 0.010 0.000 0.934 238 S CB -0.438 62.769 63.200 0.012 0.000 0.771 238 S HN 0.379 nan 8.310 nan 0.000 0.522 239 E N 0.306 120.539 120.200 0.054 0.000 2.102 239 E HA -0.101 4.248 4.350 -0.003 0.000 0.190 239 E C 1.821 178.472 176.600 0.086 0.000 0.971 239 E CA 0.284 56.721 56.400 0.061 0.000 0.821 239 E CB -0.258 29.489 29.700 0.077 0.000 0.777 239 E HN 0.435 nan 8.360 nan 0.000 0.460 240 Y N 1.654 121.942 120.300 -0.020 0.000 2.053 240 Y HA -0.157 4.391 4.550 -0.003 0.000 0.277 240 Y C 2.009 177.876 175.900 -0.055 0.000 1.159 240 Y CA 1.774 59.856 58.100 -0.031 0.000 1.125 240 Y CB -1.038 37.413 38.460 -0.016 0.000 0.969 240 Y HN 0.108 nan 8.280 nan 0.000 0.492 241 A N 0.069 122.729 122.820 -0.266 0.000 2.248 241 A HA -0.107 4.212 4.320 -0.003 0.000 0.210 241 A C 1.853 179.342 177.584 -0.157 0.000 1.174 241 A CA 1.209 53.070 52.037 -0.294 0.000 0.750 241 A CB -0.711 18.144 19.000 -0.241 0.000 0.780 241 A HN 0.549 nan 8.150 nan 0.000 0.478 242 N N -0.102 118.541 118.700 -0.094 0.000 2.368 242 N HA -0.017 4.721 4.740 -0.003 0.000 0.178 242 N C 0.530 175.991 175.510 -0.082 0.000 1.076 242 N CA 0.851 53.861 53.050 -0.067 0.000 0.889 242 N CB 0.349 38.819 38.487 -0.027 0.000 1.040 242 N HN 0.255 nan 8.380 nan 0.000 0.463 243 V N 0.640 120.478 119.914 -0.126 0.000 2.356 243 V HA 0.215 4.333 4.120 -0.003 0.000 0.244 243 V C 1.277 177.202 176.094 -0.281 0.000 1.120 243 V CA -0.260 61.921 62.300 -0.198 0.000 1.181 243 V CB -0.242 31.400 31.823 -0.302 0.000 1.244 243 V HN 0.160 nan 8.190 nan 0.000 0.487 244 K N 3.614 123.964 120.400 -0.083 0.000 10.400 244 K HA -0.269 4.049 4.320 -0.003 0.000 0.519 244 K C 0.582 177.172 176.600 -0.016 0.000 0.379 244 K CA 2.459 58.752 56.287 0.011 0.000 1.949 244 K CB -1.648 30.943 32.500 0.152 0.000 0.742 244 K HN 2.022 nan 8.250 nan 0.000 1.161 245 A N 0.825 123.610 122.820 -0.059 0.000 2.056 245 A HA 0.314 4.633 4.320 -0.003 0.000 0.230 245 A C -0.330 177.214 177.584 -0.066 0.000 2.771 245 A CA 0.681 52.688 52.037 -0.050 0.000 1.995 245 A CB -0.007 18.992 19.000 -0.002 0.000 0.355 245 A HN 0.377 nan 8.150 nan 0.000 0.878 246 Q N -1.700 117.979 119.800 -0.202 0.000 0.380 246 Q HA -0.212 4.126 4.340 -0.003 0.000 0.326 246 Q C -0.673 175.272 176.000 -0.091 0.000 1.091 246 Q CA 1.338 56.952 55.803 -0.315 0.000 0.214 246 Q CB -0.768 27.892 28.738 -0.130 0.000 5.642 246 Q HN 0.965 nan 8.270 nan 0.000 0.305 247 F N 0.039 120.027 119.950 0.064 0.000 2.627 247 F HA 0.397 4.923 4.527 -0.003 0.000 0.329 247 F C 0.409 176.243 175.800 0.058 0.000 1.378 247 F CA -0.909 57.126 58.000 0.060 0.000 1.134 247 F CB 0.344 39.386 39.000 0.071 0.000 1.229 247 F HN 0.308 nan 8.300 nan 0.000 0.537 248 V N -0.418 119.593 119.914 0.163 0.000 2.850 248 V HA 0.761 4.879 4.120 -0.003 0.000 0.315 248 V C -0.704 175.447 176.094 0.096 0.000 1.064 248 V CA -1.114 61.251 62.300 0.108 0.000 0.979 248 V CB 2.509 34.370 31.823 0.063 0.000 1.039 248 V HN 0.201 nan 8.190 nan 0.000 0.452 249 L N 2.911 124.177 121.223 0.073 0.000 2.329 249 L HA 0.761 5.100 4.340 -0.003 0.000 0.279 249 L C -0.045 176.857 176.870 0.053 0.000 1.014 249 L CA -0.142 54.736 54.840 0.063 0.000 0.814 249 L CB 1.391 43.487 42.059 0.062 0.000 1.257 249 L HN 0.860 nan 8.230 nan 0.000 0.424 250 R N 3.051 123.581 120.500 0.049 0.000 2.837 250 R HA 0.641 4.979 4.340 -0.003 0.000 0.271 250 R C 0.573 176.901 176.300 0.046 0.000 0.993 250 R CA -0.309 55.817 56.100 0.044 0.000 0.931 250 R CB 1.641 31.959 30.300 0.031 0.000 1.206 250 R HN 0.773 nan 8.270 nan 0.000 0.474 251 A N 0.803 123.653 122.820 0.049 0.000 1.978 251 A HA -0.165 4.154 4.320 -0.003 0.000 0.220 251 A C 1.736 179.341 177.584 0.035 0.000 1.170 251 A CA 1.958 54.026 52.037 0.051 0.000 0.636 251 A CB -0.517 18.519 19.000 0.059 0.000 0.810 251 A HN 0.731 nan 8.150 nan 0.000 0.448 252 S N 0.893 116.597 115.700 0.007 0.000 2.387 252 S HA -0.195 4.273 4.470 -0.003 0.000 0.230 252 S C 1.330 175.937 174.600 0.012 0.000 1.035 252 S CA 1.513 59.682 58.200 -0.052 0.000 1.014 252 S CB -0.479 62.678 63.200 -0.072 0.000 0.836 252 S HN 0.676 nan 8.310 nan 0.000 0.466 253 D N 1.433 121.873 120.400 0.066 0.000 2.269 253 D HA 0.033 4.672 4.640 -0.003 0.000 0.208 253 D C 1.535 177.902 176.300 0.112 0.000 0.963 253 D CA 0.639 54.707 54.000 0.114 0.000 0.864 253 D CB -0.188 40.647 40.800 0.057 0.000 0.936 253 D HN 0.396 nan 8.370 nan 0.000 0.505 254 L N 1.360 122.620 121.223 0.062 0.000 2.558 254 L HA 0.001 4.339 4.340 -0.003 0.000 0.225 254 L C 2.193 179.062 176.870 -0.002 0.000 1.128 254 L CA 0.103 54.908 54.840 -0.058 0.000 0.868 254 L CB -0.566 41.411 42.059 -0.138 0.000 1.006 254 L HN 0.143 nan 8.230 nan 0.000 0.454 255 H N -0.670 118.369 119.070 -0.052 0.000 2.518 255 H HA -0.159 4.395 4.556 -0.002 0.000 0.292 255 H C 1.271 176.585 175.328 -0.023 0.000 1.068 255 H CA 1.421 57.456 56.048 -0.021 0.000 1.275 255 H CB -0.266 29.491 29.762 -0.009 0.000 1.375 255 H HN 0.299 nan 8.280 nan 0.000 0.563 256 N N 0.545 119.092 118.700 -0.256 0.000 2.322 256 N HA 0.199 4.937 4.740 -0.003 0.000 0.181 256 N C 0.341 175.758 175.510 -0.155 0.000 1.088 256 N CA 0.583 53.461 53.050 -0.287 0.000 0.885 256 N CB 0.337 38.595 38.487 -0.382 0.000 1.013 256 N HN 0.483 nan 8.380 nan 0.000 0.472 257 A N 0.663 123.395 122.820 -0.147 0.000 2.425 257 A HA 0.176 4.495 4.320 -0.003 0.000 0.242 257 A C 0.434 178.024 177.584 0.010 0.000 1.077 257 A CA -0.188 51.771 52.037 -0.130 0.000 0.781 257 A CB 0.170 18.970 19.000 -0.333 0.000 1.020 257 A HN 0.277 nan 8.150 nan 0.000 0.494 258 K N 0.605 121.019 120.400 0.023 0.000 2.319 258 K HA 0.310 4.628 4.320 -0.003 0.000 0.265 258 K C 1.327 178.014 176.600 0.144 0.000 1.000 258 K CA 0.462 56.782 56.287 0.055 0.000 0.943 258 K CB 0.594 33.109 32.500 0.026 0.000 0.950 258 K HN 0.735 nan 8.250 nan 0.000 0.485 259 A N 2.898 125.759 122.820 0.068 0.000 1.940 259 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 259 A C 1.321 178.861 177.584 -0.073 0.000 1.176 259 A CA 2.128 54.168 52.037 0.005 0.000 0.631 259 A CB -0.751 18.231 19.000 -0.029 0.000 0.814 259 A HN 0.934 nan 8.150 nan 0.000 0.446 260 N N -1.400 117.269 118.700 -0.051 0.000 2.322 260 N HA 0.093 4.832 4.740 -0.003 0.000 0.194 260 N C 0.507 175.976 175.510 -0.068 0.000 1.126 260 N CA -0.031 52.959 53.050 -0.100 0.000 0.845 260 N CB -0.174 38.254 38.487 -0.099 0.000 0.976 260 N HN 0.355 nan 8.380 nan 0.000 0.475 261 M N 1.366 121.000 119.600 0.056 0.000 2.228 261 M HA 0.187 4.666 4.480 -0.003 0.000 0.351 261 M C -0.853 175.537 176.300 0.149 0.000 1.233 261 M CA 0.402 55.767 55.300 0.110 0.000 1.129 261 M CB 0.484 33.174 32.600 0.149 0.000 1.604 261 M HN 0.030 nan 8.290 nan 0.000 0.457 262 K N 3.767 124.207 120.400 0.067 0.000 2.375 262 K HA 0.582 4.900 4.320 -0.003 0.000 0.249 262 K C -1.462 175.235 176.600 0.162 0.000 0.942 262 K CA -0.727 55.615 56.287 0.091 0.000 0.806 262 K CB 2.184 34.646 32.500 -0.062 0.000 1.227 262 K HN 0.529 nan 8.250 nan 0.000 0.430 263 V N 3.710 123.768 119.914 0.240 0.000 2.370 263 V HA 0.438 4.556 4.120 -0.003 0.000 0.279 263 V C 0.065 176.364 176.094 0.341 0.000 1.029 263 V CA -0.780 61.677 62.300 0.262 0.000 0.870 263 V CB 0.974 32.977 31.823 0.300 0.000 0.984 263 V HN 0.479 nan 8.190 nan 0.000 0.451 264 L N 4.514 125.904 121.223 0.279 0.000 2.333 264 L HA 0.722 5.060 4.340 -0.003 0.000 0.269 264 L C -0.604 176.279 176.870 0.022 0.000 1.010 264 L CA -0.708 54.290 54.840 0.264 0.000 0.818 264 L CB 2.007 44.283 42.059 0.362 0.000 1.306 264 L HN 0.608 nan 8.230 nan 0.000 0.430 265 H N 2.891 121.885 119.070 -0.128 0.000 3.042 265 H HA 0.205 4.759 4.556 -0.003 0.000 0.345 265 H C -2.403 172.794 175.328 -0.219 0.000 1.052 265 H CA -1.321 54.533 56.048 -0.323 0.000 1.311 265 H CB 3.129 32.692 29.762 -0.331 0.000 1.810 265 H HN 0.261 nan 8.280 nan 0.000 0.505 266 P HA -0.053 nan 4.420 nan 0.000 0.226 266 P C 0.031 177.429 177.300 0.163 0.000 1.146 266 P CA 0.420 63.570 63.100 0.084 0.000 0.773 266 P CB 0.888 32.616 31.700 0.048 0.000 0.772 267 L N -2.043 119.341 121.223 0.269 0.000 0.590 267 L HA -0.117 4.221 4.340 -0.003 0.000 0.356 267 L C -2.076 174.823 176.870 0.049 0.000 1.004 267 L CA -0.684 54.146 54.840 -0.015 0.000 1.223 267 L CB -1.585 40.471 42.059 -0.006 0.000 0.012 267 L HN 0.084 nan 8.230 nan 0.000 0.094 268 P HA 0.190 nan 4.420 nan 0.000 0.275 268 P C -0.547 176.558 177.300 -0.326 0.000 1.228 268 P CA -0.502 62.528 63.100 -0.116 0.000 0.786 268 P CB 0.840 32.519 31.700 -0.034 0.000 0.927 269 R N 1.405 121.634 120.500 -0.452 0.000 2.466 269 R HA 0.152 4.491 4.340 -0.003 0.000 0.279 269 R C 1.514 177.672 176.300 -0.236 0.000 0.976 269 R CA -0.027 55.712 56.100 -0.601 0.000 1.081 269 R CB -1.998 27.822 30.300 -0.799 0.000 1.215 269 R HN 0.219 nan 8.270 nan 0.000 0.546 270 V N -0.303 119.538 119.914 -0.120 0.000 2.408 270 V HA -0.483 3.635 4.120 -0.003 0.000 0.231 270 V C 1.354 177.438 176.094 -0.017 0.000 1.017 270 V CA 2.525 64.802 62.300 -0.037 0.000 1.102 270 V CB -0.892 30.933 31.823 0.003 0.000 0.904 270 V HN 0.679 nan 8.190 nan 0.000 0.489 271 D N -0.574 119.834 120.400 0.014 0.000 2.525 271 D HA -0.012 4.627 4.640 -0.003 0.000 0.231 271 D C 1.585 177.907 176.300 0.036 0.000 1.216 271 D CA 0.519 54.534 54.000 0.026 0.000 0.813 271 D CB -0.104 40.725 40.800 0.048 0.000 1.108 271 D HN 0.747 nan 8.370 nan 0.000 0.524 272 E N 1.583 121.813 120.200 0.050 0.000 2.409 272 E HA -0.017 4.331 4.350 -0.003 0.000 0.198 272 E C 0.795 177.416 176.600 0.035 0.000 1.024 272 E CA 0.299 56.742 56.400 0.071 0.000 0.861 272 E CB 0.349 30.117 29.700 0.114 0.000 0.788 272 E HN 0.462 nan 8.360 nan 0.000 0.521 273 I N 1.302 121.856 120.570 -0.026 0.000 2.468 273 I HA 0.353 4.521 4.170 -0.003 0.000 0.285 273 I C -0.238 175.860 176.117 -0.032 0.000 1.039 273 I CA -1.048 60.224 61.300 -0.047 0.000 1.074 273 I CB 1.882 39.774 38.000 -0.180 0.000 1.228 273 I HN -0.063 nan 8.210 nan 0.000 0.436 274 A N 3.957 126.785 122.820 0.014 0.000 2.425 274 A HA 0.231 4.549 4.320 -0.003 0.000 0.242 274 A C 1.304 178.920 177.584 0.054 0.000 1.077 274 A CA 0.030 52.084 52.037 0.028 0.000 0.781 274 A CB 0.238 19.258 19.000 0.034 0.000 1.020 274 A HN 0.800 nan 8.150 nan 0.000 0.494 275 T N 0.759 115.349 114.554 0.060 0.000 2.869 275 T HA -0.165 4.183 4.350 -0.003 0.000 0.270 275 T C 1.177 175.937 174.700 0.100 0.000 1.082 275 T CA 2.140 64.293 62.100 0.089 0.000 1.123 275 T CB -0.451 68.458 68.868 0.068 0.000 0.856 275 T HN 0.900 nan 8.240 nan 0.000 0.499 276 D N 0.442 120.891 120.400 0.082 0.000 2.323 276 D HA 0.001 4.639 4.640 -0.003 0.000 0.209 276 D C 1.815 178.177 176.300 0.104 0.000 0.973 276 D CA 0.218 54.266 54.000 0.081 0.000 0.874 276 D CB -0.726 40.109 40.800 0.059 0.000 0.930 276 D HN 0.288 nan 8.370 nan 0.000 0.521 277 V N 1.226 121.215 119.914 0.124 0.000 2.626 277 V HA -0.189 3.929 4.120 -0.003 0.000 0.252 277 V C 1.432 177.642 176.094 0.193 0.000 1.067 277 V CA 1.768 64.165 62.300 0.162 0.000 1.081 277 V CB -0.532 31.399 31.823 0.181 0.000 0.686 277 V HN 0.069 nan 8.190 nan 0.000 0.468 278 D N 0.221 120.744 120.400 0.205 0.000 2.263 278 D HA -0.136 4.503 4.640 -0.003 0.000 0.208 278 D C 2.008 178.377 176.300 0.115 0.000 0.971 278 D CA 1.122 55.239 54.000 0.195 0.000 0.867 278 D CB -0.131 40.820 40.800 0.252 0.000 0.929 278 D HN 0.405 nan 8.370 nan 0.000 0.492 279 K N -0.076 120.388 120.400 0.106 0.000 2.358 279 K HA 0.074 4.393 4.320 -0.003 0.000 0.197 279 K C 0.609 177.261 176.600 0.086 0.000 1.025 279 K CA -0.037 56.298 56.287 0.080 0.000 1.104 279 K CB 0.716 33.257 32.500 0.069 0.000 0.855 279 K HN 0.180 nan 8.250 nan 0.000 0.531 280 T N -1.132 113.491 114.554 0.116 0.000 2.788 280 T HA 0.142 4.490 4.350 -0.003 0.000 0.287 280 T C -1.898 172.875 174.700 0.123 0.000 1.007 280 T CA -1.494 60.694 62.100 0.147 0.000 1.005 280 T CB 0.888 69.895 68.868 0.232 0.000 1.012 280 T HN -0.198 nan 8.240 nan 0.000 0.530 281 P HA 0.036 nan 4.420 nan 0.000 0.226 281 P C 0.670 177.976 177.300 0.011 0.000 1.153 281 P CA 0.904 64.004 63.100 -0.001 0.000 0.777 281 P CB -0.154 31.464 31.700 -0.137 0.000 0.794 282 H N -0.837 118.299 119.070 0.109 0.000 2.551 282 H HA 0.318 4.872 4.556 -0.003 0.000 0.266 282 H C 0.817 176.242 175.328 0.162 0.000 0.977 282 H CA 0.090 56.203 56.048 0.108 0.000 1.163 282 H CB -0.259 29.551 29.762 0.080 0.000 1.381 282 H HN 0.049 nan 8.280 nan 0.000 0.581 283 A N 0.407 123.362 122.820 0.225 0.000 2.404 283 A HA 0.034 4.352 4.320 -0.003 0.000 0.273 283 A C 0.070 177.603 177.584 -0.086 0.000 1.144 283 A CA -0.197 51.832 52.037 -0.013 0.000 0.806 283 A CB -0.121 18.762 19.000 -0.195 0.000 1.080 283 A HN 0.743 nan 8.150 nan 0.000 0.509 284 W N 3.534 124.592 121.300 -0.403 0.000 2.055 284 W HA 0.074 4.733 4.660 -0.002 0.000 0.293 284 W C 0.115 176.510 176.519 -0.207 0.000 0.886 284 W CA 0.033 57.233 57.345 -0.241 0.000 1.384 284 W CB 0.277 29.700 29.460 -0.062 0.000 1.068 284 W HN 1.073 nan 8.180 nan 0.000 0.513 285 Y N -1.433 118.815 120.300 -0.087 0.000 2.274 285 Y HA -0.127 4.421 4.550 -0.003 0.000 0.290 285 Y C 1.786 177.572 175.900 -0.191 0.000 1.145 285 Y CA 1.025 59.015 58.100 -0.184 0.000 1.203 285 Y CB -1.660 36.583 38.460 -0.362 0.000 0.984 285 Y HN -0.242 nan 8.280 nan 0.000 0.533 286 F N 0.558 120.436 119.950 -0.118 0.000 2.234 286 F HA -0.054 4.471 4.527 -0.003 0.000 0.296 286 F C 2.195 177.891 175.800 -0.173 0.000 1.089 286 F CA 0.703 58.642 58.000 -0.101 0.000 1.343 286 F CB -1.016 37.901 39.000 -0.139 0.000 1.040 286 F HN 0.017 nan 8.300 nan 0.000 0.498 287 Q N 0.114 119.788 119.800 -0.211 0.000 2.170 287 Q HA -0.201 4.137 4.340 -0.003 0.000 0.203 287 Q C 2.201 178.165 176.000 -0.059 0.000 0.976 287 Q CA 1.383 56.995 55.803 -0.319 0.000 0.858 287 Q CB -0.484 27.658 28.738 -0.994 0.000 0.907 287 Q HN 0.524 nan 8.270 nan 0.000 0.433 288 Q N -0.104 119.706 119.800 0.016 0.000 2.046 288 Q HA -0.149 4.189 4.340 -0.003 0.000 0.200 288 Q C 1.917 178.013 176.000 0.160 0.000 0.975 288 Q CA 1.432 57.346 55.803 0.185 0.000 0.836 288 Q CB -0.185 28.692 28.738 0.231 0.000 0.896 288 Q HN 0.414 nan 8.270 nan 0.000 0.428 289 A N 0.545 123.449 122.820 0.141 0.000 1.902 289 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 289 A C 2.288 179.921 177.584 0.081 0.000 1.181 289 A CA 1.573 53.684 52.037 0.123 0.000 0.623 289 A CB -1.341 17.756 19.000 0.162 0.000 0.818 289 A HN 0.617 nan 8.150 nan 0.000 0.443 290 G N 0.139 108.986 108.800 0.079 0.000 2.469 290 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.220 290 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.220 290 G C 1.262 176.223 174.900 0.102 0.000 1.136 290 G CA 1.123 46.260 45.100 0.063 0.000 0.759 290 G HN 0.547 nan 8.290 nan 0.000 0.562 291 N N 1.136 119.973 118.700 0.229 0.000 2.512 291 N HA -0.035 4.704 4.740 -0.003 0.000 0.183 291 N C 2.231 177.862 175.510 0.201 0.000 1.073 291 N CA 0.877 54.168 53.050 0.403 0.000 0.911 291 N CB -0.487 38.345 38.487 0.575 0.000 0.964 291 N HN 0.316 nan 8.380 nan 0.000 0.447 292 G N 1.731 110.567 108.800 0.060 0.000 2.440 292 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.218 292 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.218 292 G C 1.434 176.224 174.900 -0.184 0.000 1.154 292 G CA 0.351 45.421 45.100 -0.050 0.000 0.767 292 G HN 0.192 nan 8.290 nan 0.000 0.552 293 I N 0.319 120.709 120.570 -0.300 0.000 2.208 293 I HA -0.083 4.086 4.170 -0.003 0.000 0.245 293 I C 2.491 178.279 176.117 -0.548 0.000 1.097 293 I CA 0.984 61.989 61.300 -0.491 0.000 1.363 293 I CB -1.213 36.340 38.000 -0.746 0.000 1.051 293 I HN 0.084 nan 8.210 nan 0.000 0.413 294 F N 1.010 120.915 119.950 -0.075 0.000 2.234 294 F HA 0.058 4.583 4.527 -0.003 0.000 0.296 294 F C 2.590 178.234 175.800 -0.260 0.000 1.089 294 F CA 0.845 58.744 58.000 -0.169 0.000 1.343 294 F CB -1.202 37.666 39.000 -0.219 0.000 1.040 294 F HN -0.015 nan 8.300 nan 0.000 0.498 295 A N 0.523 123.269 122.820 -0.123 0.000 1.877 295 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 295 A C 2.323 179.835 177.584 -0.119 0.000 1.186 295 A CA 1.511 53.468 52.037 -0.134 0.000 0.620 295 A CB -0.578 18.391 19.000 -0.052 0.000 0.822 295 A HN 0.311 nan 8.150 nan 0.000 0.443 296 R N -0.846 119.548 120.500 -0.177 0.000 2.119 296 R HA -0.031 4.307 4.340 -0.003 0.000 0.222 296 R C 2.410 178.662 176.300 -0.080 0.000 1.088 296 R CA 1.074 57.056 56.100 -0.196 0.000 0.984 296 R CB -0.281 29.735 30.300 -0.473 0.000 0.884 296 R HN 0.647 nan 8.270 nan 0.000 0.447 297 Q N 0.562 120.315 119.800 -0.078 0.000 2.061 297 Q HA -0.160 4.178 4.340 -0.003 0.000 0.204 297 Q C 2.278 178.282 176.000 0.006 0.000 0.984 297 Q CA 1.778 57.571 55.803 -0.016 0.000 0.846 297 Q CB -0.177 28.560 28.738 -0.001 0.000 0.902 297 Q HN 0.371 nan 8.270 nan 0.000 0.421 298 A N 0.610 123.423 122.820 -0.013 0.000 1.883 298 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 298 A C 2.004 179.599 177.584 0.018 0.000 1.186 298 A CA 1.326 53.360 52.037 -0.006 0.000 0.624 298 A CB -0.700 18.273 19.000 -0.046 0.000 0.822 298 A HN 0.329 nan 8.150 nan 0.000 0.444 299 L N -0.516 120.719 121.223 0.020 0.000 2.083 299 L HA -0.071 4.268 4.340 -0.003 0.000 0.209 299 L C 2.380 179.291 176.870 0.069 0.000 1.083 299 L CA 1.382 56.252 54.840 0.050 0.000 0.752 299 L CB -0.347 41.748 42.059 0.061 0.000 0.899 299 L HN 0.408 nan 8.230 nan 0.000 0.433 300 L N -1.670 119.598 121.223 0.075 0.000 2.109 300 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 300 L C 2.527 179.439 176.870 0.070 0.000 1.086 300 L CA 0.993 55.882 54.840 0.082 0.000 0.760 300 L CB -0.655 41.459 42.059 0.091 0.000 0.910 300 L HN 0.308 nan 8.230 nan 0.000 0.437 301 A N 0.170 123.027 122.820 0.061 0.000 1.872 301 A HA -0.116 4.203 4.320 -0.003 0.000 0.214 301 A C 2.188 179.821 177.584 0.081 0.000 1.187 301 A CA 1.068 53.142 52.037 0.062 0.000 0.614 301 A CB -0.561 18.466 19.000 0.046 0.000 0.826 301 A HN 0.318 nan 8.150 nan 0.000 0.442 302 L N -0.603 120.667 121.223 0.079 0.000 2.046 302 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 302 L C 2.498 179.459 176.870 0.151 0.000 1.077 302 L CA 0.959 55.862 54.840 0.104 0.000 0.747 302 L CB -0.609 41.498 42.059 0.079 0.000 0.896 302 L HN 0.226 nan 8.230 nan 0.000 0.432 303 V N 0.036 120.006 119.914 0.093 0.000 2.343 303 V HA -0.245 3.874 4.120 -0.003 0.000 0.247 303 V C 2.137 178.251 176.094 0.033 0.000 1.051 303 V CA 1.641 63.956 62.300 0.026 0.000 1.036 303 V CB -0.184 31.638 31.823 -0.001 0.000 0.654 303 V HN 0.360 nan 8.190 nan 0.000 0.451 304 L N -0.931 120.359 121.223 0.112 0.000 2.529 304 L HA 0.188 4.526 4.340 -0.003 0.000 0.223 304 L C 0.756 177.805 176.870 0.299 0.000 1.113 304 L CA 0.336 55.267 54.840 0.152 0.000 0.861 304 L CB -0.034 42.079 42.059 0.089 0.000 1.012 304 L HN 0.309 nan 8.230 nan 0.000 0.461 305 N N -0.163 118.710 118.700 0.289 0.000 2.321 305 N HA 0.248 4.986 4.740 -0.003 0.000 0.299 305 N C 0.344 175.816 175.510 -0.063 0.000 1.048 305 N CA -0.423 52.703 53.050 0.127 0.000 0.836 305 N CB 1.883 40.401 38.487 0.052 0.000 1.269 305 N HN 0.026 nan 8.380 nan 0.000 0.486 306 R N 0.574 120.769 120.500 -0.509 0.000 2.073 306 R HA 0.027 4.366 4.340 -0.003 0.000 0.229 306 R C -0.346 175.728 176.300 -0.377 0.000 1.120 306 R CA 0.994 56.521 56.100 -0.955 0.000 0.967 306 R CB 0.057 29.871 30.300 -0.809 0.000 0.862 306 R HN 0.585 nan 8.270 nan 0.000 0.436 307 D N 0.327 120.602 120.400 -0.208 0.000 2.879 307 D HA 0.268 4.906 4.640 -0.003 0.000 0.236 307 D C -1.411 174.853 176.300 -0.060 0.000 1.171 307 D CA -0.594 53.343 54.000 -0.105 0.000 0.868 307 D CB 2.579 43.326 40.800 -0.088 0.000 1.598 307 D HN -0.161 nan 8.370 nan 0.000 0.497 308 L N 1.889 123.096 121.223 -0.027 0.000 2.406 308 L HA 0.360 4.698 4.340 -0.003 0.000 0.272 308 L C -1.189 175.677 176.870 -0.006 0.000 0.980 308 L CA -0.924 53.909 54.840 -0.011 0.000 0.831 308 L CB 1.708 43.771 42.059 0.007 0.000 1.253 308 L HN 0.256 nan 8.230 nan 0.000 0.406 309 V N 5.809 125.719 119.914 -0.007 0.000 2.275 309 V HA 0.672 4.790 4.120 -0.003 0.000 0.272 309 V C -0.200 175.894 176.094 -0.000 0.000 1.028 309 V CA -0.489 61.809 62.300 -0.004 0.000 0.810 309 V CB 0.412 32.231 31.823 -0.007 0.000 1.043 309 V HN 0.796 nan 8.190 nan 0.000 0.453 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.842 54.840 0.004 0.000 0.813 310 L CB 0.000 42.063 42.059 0.007 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502