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 8atc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 1 A CB 0.000 18.921 19.000 -0.131 0.000 0.831 2 N N 0.874 119.555 118.700 -0.031 0.000 2.524 2 N HA 0.545 5.283 4.740 -0.004 0.000 0.283 2 N C -1.761 173.806 175.510 0.096 0.000 1.142 2 N CA -1.594 51.482 53.050 0.043 0.000 0.984 2 N CB 1.122 39.642 38.487 0.054 0.000 1.155 2 N HN 0.135 nan 8.380 nan 0.000 0.467 3 P HA -0.096 nan 4.420 nan 0.000 0.216 3 P C 0.833 178.183 177.300 0.083 0.000 1.150 3 P CA 1.330 64.472 63.100 0.070 0.000 0.837 3 P CB 0.194 31.924 31.700 0.050 0.000 0.786 4 L N -3.252 118.029 121.223 0.096 0.000 2.592 4 L HA 0.099 4.437 4.340 -0.004 0.000 0.227 4 L C 0.908 177.827 176.870 0.080 0.000 1.127 4 L CA -0.524 54.363 54.840 0.077 0.000 0.884 4 L CB -0.765 41.340 42.059 0.076 0.000 1.065 4 L HN -0.062 nan 8.230 nan 0.000 0.457 5 Y N 3.121 123.422 120.300 0.002 0.000 2.770 5 Y HA -0.137 4.410 4.550 -0.004 0.000 0.342 5 Y C 0.887 176.771 175.900 -0.026 0.000 1.221 5 Y CA 0.378 58.476 58.100 -0.004 0.000 1.560 5 Y CB -0.170 38.291 38.460 0.000 0.000 1.213 5 Y HN 0.230 nan 8.280 nan 0.000 0.525 6 Q N 2.309 121.771 119.800 -0.564 0.000 2.503 6 Q HA -0.302 4.036 4.340 -0.004 0.000 0.267 6 Q C -0.402 175.389 176.000 -0.347 0.000 1.030 6 Q CA 0.946 56.445 55.803 -0.507 0.000 1.041 6 Q CB -0.989 27.369 28.738 -0.635 0.000 1.406 6 Q HN 0.725 nan 8.270 nan 0.000 0.524 7 K N 0.595 120.848 120.400 -0.246 0.000 2.118 7 K HA 0.286 4.603 4.320 -0.004 0.000 0.267 7 K C -0.092 176.390 176.600 -0.198 0.000 0.991 7 K CA -0.596 55.556 56.287 -0.226 0.000 0.916 7 K CB 0.700 33.152 32.500 -0.080 0.000 1.041 7 K HN 0.061 nan 8.250 nan 0.000 0.455 8 H N 2.784 121.841 119.070 -0.021 0.000 2.629 8 H HA 0.137 4.691 4.556 -0.004 0.000 0.357 8 H C -0.073 175.261 175.328 0.011 0.000 1.121 8 H CA 0.061 56.102 56.048 -0.012 0.000 1.406 8 H CB 0.668 30.419 29.762 -0.017 0.000 1.456 8 H HN 0.318 nan 8.280 nan 0.000 0.579 9 I N 4.780 125.442 120.570 0.154 0.000 2.555 9 I HA 0.030 4.198 4.170 -0.004 0.000 0.275 9 I C 0.871 177.053 176.117 0.108 0.000 1.082 9 I CA -0.093 61.280 61.300 0.121 0.000 1.167 9 I CB 0.439 38.516 38.000 0.128 0.000 1.312 9 I HN 0.465 nan 8.210 nan 0.000 0.493 10 I N 1.328 121.951 120.570 0.090 0.000 3.039 10 I HA 0.115 4.283 4.170 -0.004 0.000 0.270 10 I C 1.038 177.195 176.117 0.068 0.000 1.150 10 I CA 0.749 62.085 61.300 0.059 0.000 1.448 10 I CB 0.163 38.175 38.000 0.020 0.000 1.197 10 I HN 0.435 nan 8.210 nan 0.000 0.450 11 S N 0.227 115.969 115.700 0.069 0.000 2.546 11 S HA 0.460 4.927 4.470 -0.004 0.000 0.274 11 S C 0.610 175.256 174.600 0.077 0.000 1.121 11 S CA -0.576 57.668 58.200 0.073 0.000 0.887 11 S CB 1.603 64.833 63.200 0.049 0.000 1.094 11 S HN 0.004 nan 8.310 nan 0.000 0.474 12 I N 3.501 124.123 120.570 0.087 0.000 2.614 12 I HA -0.050 4.118 4.170 -0.004 0.000 0.258 12 I C 2.118 178.271 176.117 0.060 0.000 1.189 12 I CA 1.058 62.407 61.300 0.081 0.000 1.462 12 I CB -1.596 36.458 38.000 0.089 0.000 1.092 12 I HN 0.703 nan 8.210 nan 0.000 0.442 13 N N 1.343 120.075 118.700 0.052 0.000 2.272 13 N HA -0.178 4.560 4.740 -0.004 0.000 0.185 13 N C 1.086 176.610 175.510 0.024 0.000 1.014 13 N CA 1.247 54.317 53.050 0.034 0.000 0.870 13 N CB 0.024 38.526 38.487 0.025 0.000 0.975 13 N HN 0.335 nan 8.380 nan 0.000 0.433 14 D N -0.836 119.582 120.400 0.030 0.000 2.360 14 D HA 0.078 4.716 4.640 -0.004 0.000 0.210 14 D C 0.119 176.437 176.300 0.029 0.000 1.047 14 D CA 0.111 54.127 54.000 0.027 0.000 0.854 14 D CB 0.734 41.552 40.800 0.031 0.000 0.936 14 D HN 0.273 nan 8.370 nan 0.000 0.514 15 L N 1.119 122.363 121.223 0.035 0.000 2.344 15 L HA 0.328 4.666 4.340 -0.004 0.000 0.272 15 L C 0.671 177.549 176.870 0.013 0.000 1.035 15 L CA -0.624 54.237 54.840 0.035 0.000 0.807 15 L CB 1.764 43.856 42.059 0.056 0.000 1.237 15 L HN -0.115 nan 8.230 nan 0.000 0.442 16 S N 0.880 116.580 115.700 0.001 0.000 2.681 16 S HA 0.350 4.817 4.470 -0.004 0.000 0.299 16 S C 0.814 175.377 174.600 -0.063 0.000 1.113 16 S CA -0.849 57.330 58.200 -0.035 0.000 1.013 16 S CB 2.023 65.205 63.200 -0.030 0.000 1.076 16 S HN 0.711 nan 8.310 nan 0.000 0.534 17 R N 0.561 120.967 120.500 -0.157 0.000 2.154 17 R HA -0.199 4.139 4.340 -0.004 0.000 0.248 17 R C 0.736 176.975 176.300 -0.102 0.000 1.155 17 R CA 2.207 58.133 56.100 -0.290 0.000 0.979 17 R CB -0.664 29.338 30.300 -0.496 0.000 0.869 17 R HN 0.768 nan 8.270 nan 0.000 0.452 18 D N 0.641 121.008 120.400 -0.055 0.000 2.078 18 D HA -0.160 4.478 4.640 -0.004 0.000 0.193 18 D C 1.490 177.812 176.300 0.037 0.000 0.990 18 D CA 1.344 55.345 54.000 0.001 0.000 0.827 18 D CB -0.525 40.274 40.800 -0.002 0.000 0.975 18 D HN 0.275 nan 8.370 nan 0.000 0.451 19 D N 1.089 121.509 120.400 0.034 0.000 2.154 19 D HA -0.168 4.470 4.640 -0.004 0.000 0.190 19 D C 2.443 178.796 176.300 0.087 0.000 1.003 19 D CA 0.640 54.675 54.000 0.057 0.000 0.849 19 D CB -0.540 40.290 40.800 0.050 0.000 0.942 19 D HN 0.235 nan 8.370 nan 0.000 0.446 20 L N 0.588 121.871 121.223 0.100 0.000 1.971 20 L HA -0.250 4.088 4.340 -0.004 0.000 0.215 20 L C 2.169 179.149 176.870 0.184 0.000 1.072 20 L CA 1.636 56.574 54.840 0.163 0.000 0.758 20 L CB -0.865 41.334 42.059 0.232 0.000 0.889 20 L HN 0.057 nan 8.230 nan 0.000 0.433 21 N N -0.184 118.631 118.700 0.191 0.000 2.137 21 N HA -0.237 4.501 4.740 -0.004 0.000 0.190 21 N C 1.733 177.324 175.510 0.136 0.000 1.017 21 N CA 0.899 54.056 53.050 0.180 0.000 0.859 21 N CB -0.156 38.429 38.487 0.163 0.000 1.002 21 N HN 0.149 nan 8.380 nan 0.000 0.428 22 L N 0.860 122.150 121.223 0.112 0.000 1.994 22 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 22 L C 1.936 178.870 176.870 0.107 0.000 1.071 22 L CA 1.446 56.343 54.840 0.095 0.000 0.745 22 L CB -0.657 41.449 42.059 0.078 0.000 0.892 22 L HN -0.017 nan 8.230 nan 0.000 0.431 23 V N -0.201 119.783 119.914 0.116 0.000 2.287 23 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 23 V C 2.601 178.784 176.094 0.149 0.000 1.053 23 V CA 2.191 64.561 62.300 0.118 0.000 1.027 23 V CB -0.644 31.248 31.823 0.116 0.000 0.646 23 V HN 0.458 nan 8.190 nan 0.000 0.447 24 L N -0.130 121.210 121.223 0.194 0.000 2.056 24 L HA -0.124 4.213 4.340 -0.004 0.000 0.207 24 L C 2.759 179.778 176.870 0.247 0.000 1.078 24 L CA 1.530 56.543 54.840 0.288 0.000 0.749 24 L CB -0.868 41.347 42.059 0.261 0.000 0.901 24 L HN 0.359 nan 8.230 nan 0.000 0.433 25 A N -0.074 122.842 122.820 0.160 0.000 1.902 25 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 25 A C 2.363 180.019 177.584 0.121 0.000 1.181 25 A CA 2.342 54.454 52.037 0.124 0.000 0.623 25 A CB -0.976 18.078 19.000 0.090 0.000 0.818 25 A HN 0.405 nan 8.150 nan 0.000 0.443 26 T N 0.549 115.168 114.554 0.109 0.000 2.759 26 T HA -0.069 4.278 4.350 -0.004 0.000 0.269 26 T C 2.173 176.924 174.700 0.085 0.000 1.042 26 T CA 1.610 63.762 62.100 0.087 0.000 1.140 26 T CB -0.500 68.414 68.868 0.077 0.000 0.864 26 T HN 0.616 nan 8.240 nan 0.000 0.455 27 A N 1.479 124.357 122.820 0.097 0.000 1.908 27 A HA 0.122 4.440 4.320 -0.004 0.000 0.218 27 A C 2.650 180.274 177.584 0.066 0.000 1.181 27 A CA 1.879 53.930 52.037 0.023 0.000 0.627 27 A CB -1.081 17.853 19.000 -0.111 0.000 0.818 27 A HN 0.531 nan 8.150 nan 0.000 0.445 28 A N -0.539 122.425 122.820 0.239 0.000 1.897 28 A HA -0.093 4.225 4.320 -0.004 0.000 0.215 28 A C 2.133 179.753 177.584 0.061 0.000 1.181 28 A CA 1.658 53.817 52.037 0.204 0.000 0.620 28 A CB -0.375 18.737 19.000 0.187 0.000 0.821 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 K N -0.400 120.038 120.400 0.064 0.000 2.002 29 K HA -0.057 4.261 4.320 -0.004 0.000 0.209 29 K C 1.865 178.478 176.600 0.022 0.000 1.048 29 K CA 1.551 57.860 56.287 0.037 0.000 0.930 29 K CB -0.406 32.119 32.500 0.043 0.000 0.714 29 K HN 0.460 nan 8.250 nan 0.000 0.438 30 L N 1.019 122.262 121.223 0.032 0.000 2.141 30 L HA -0.154 4.184 4.340 -0.004 0.000 0.209 30 L C 2.522 179.400 176.870 0.013 0.000 1.094 30 L CA 1.053 55.919 54.840 0.045 0.000 0.763 30 L CB -0.338 41.768 42.059 0.079 0.000 0.908 30 L HN 0.169 nan 8.230 nan 0.000 0.437 31 K N 0.554 120.886 120.400 -0.115 0.000 2.152 31 K HA -0.191 4.127 4.320 -0.004 0.000 0.206 31 K C 2.046 178.520 176.600 -0.209 0.000 1.048 31 K CA 1.349 57.374 56.287 -0.436 0.000 0.933 31 K CB 0.002 31.984 32.500 -0.863 0.000 0.721 31 K HN 0.300 nan 8.250 nan 0.000 0.447 32 A N 0.757 123.516 122.820 -0.101 0.000 1.878 32 A HA 0.024 4.342 4.320 -0.004 0.000 0.213 32 A C 0.489 178.066 177.584 -0.012 0.000 1.192 32 A CA 0.779 52.788 52.037 -0.047 0.000 0.619 32 A CB 0.085 19.069 19.000 -0.025 0.000 0.837 32 A HN 0.279 nan 8.150 nan 0.000 0.446 33 N N 0.928 119.629 118.700 0.003 0.000 2.746 33 N HA 0.278 5.016 4.740 -0.004 0.000 0.250 33 N C -3.161 172.368 175.510 0.032 0.000 1.146 33 N CA -1.165 51.895 53.050 0.018 0.000 0.828 33 N CB 1.258 39.754 38.487 0.016 0.000 1.158 33 N HN 0.231 nan 8.380 nan 0.000 0.519 34 P HA 0.003 nan 4.420 nan 0.000 0.266 34 P C -0.528 176.798 177.300 0.043 0.000 1.195 34 P CA 0.126 63.261 63.100 0.058 0.000 0.768 34 P CB 0.954 32.691 31.700 0.061 0.000 0.838 35 Q N 2.718 122.544 119.800 0.044 0.000 2.849 35 Q HA 0.216 4.554 4.340 -0.004 0.000 0.289 35 Q C -1.967 174.050 176.000 0.029 0.000 1.012 35 Q CA -1.571 54.252 55.803 0.033 0.000 0.899 35 Q CB 1.066 29.824 28.738 0.034 0.000 1.235 35 Q HN 0.354 nan 8.270 nan 0.000 0.457 36 P HA -0.166 nan 4.420 nan 0.000 0.222 36 P C 0.136 177.442 177.300 0.009 0.000 1.142 36 P CA 1.456 64.570 63.100 0.022 0.000 0.788 36 P CB 0.402 32.113 31.700 0.019 0.000 0.767 37 E N -2.449 117.751 120.200 0.000 0.000 2.812 37 E HA 0.101 4.449 4.350 -0.004 0.000 0.211 37 E C 1.013 177.602 176.600 -0.019 0.000 0.986 37 E CA -0.293 56.093 56.400 -0.023 0.000 1.119 37 E CB -0.207 29.469 29.700 -0.040 0.000 1.046 37 E HN 0.039 nan 8.360 nan 0.000 0.474 38 L N 0.485 121.710 121.223 0.004 0.000 2.043 38 L HA -0.128 4.210 4.340 -0.004 0.000 0.212 38 L C 1.306 178.187 176.870 0.018 0.000 1.075 38 L CA 1.946 56.796 54.840 0.017 0.000 0.752 38 L CB 0.075 42.153 42.059 0.030 0.000 0.891 38 L HN 0.207 nan 8.230 nan 0.000 0.432 39 L N -0.642 120.588 121.223 0.012 0.000 3.017 39 L HA 0.190 4.527 4.340 -0.004 0.000 0.255 39 L C 0.523 177.388 176.870 -0.007 0.000 1.247 39 L CA -0.305 54.546 54.840 0.019 0.000 1.038 39 L CB -0.269 41.808 42.059 0.030 0.000 1.380 39 L HN 0.035 nan 8.230 nan 0.000 0.548 40 K N 0.781 121.144 120.400 -0.061 0.000 2.484 40 K HA -0.021 4.296 4.320 -0.004 0.000 0.280 40 K C 0.138 176.636 176.600 -0.170 0.000 1.013 40 K CA 0.623 56.803 56.287 -0.179 0.000 1.029 40 K CB 0.090 32.413 32.500 -0.294 0.000 0.902 40 K HN 0.357 nan 8.250 nan 0.000 0.481 41 H N -0.149 118.941 119.070 0.034 0.000 3.628 41 H HA -0.135 4.419 4.556 -0.004 0.000 0.173 41 H C -0.415 174.932 175.328 0.031 0.000 0.941 41 H CA 0.621 56.688 56.048 0.032 0.000 1.224 41 H CB -0.551 29.230 29.762 0.031 0.000 0.992 41 H HN 0.450 nan 8.280 nan 0.000 0.383 42 K N 1.267 121.737 120.400 0.117 0.000 2.087 42 K HA 0.642 4.960 4.320 -0.004 0.000 0.255 42 K C 0.056 176.692 176.600 0.061 0.000 0.988 42 K CA -0.621 55.715 56.287 0.080 0.000 0.915 42 K CB 2.035 34.568 32.500 0.054 0.000 1.043 42 K HN -0.009 nan 8.250 nan 0.000 0.457 43 V N 3.476 123.419 119.914 0.049 0.000 2.488 43 V HA 0.386 4.504 4.120 -0.004 0.000 0.293 43 V C -0.219 175.888 176.094 0.022 0.000 1.027 43 V CA -0.740 61.582 62.300 0.036 0.000 0.862 43 V CB 1.384 33.236 31.823 0.048 0.000 1.008 43 V HN 0.534 nan 8.190 nan 0.000 0.428 44 I N 3.474 124.041 120.570 -0.005 0.000 2.460 44 I HA 0.713 4.881 4.170 -0.004 0.000 0.298 44 I C 0.582 176.678 176.117 -0.035 0.000 0.989 44 I CA -0.661 60.626 61.300 -0.022 0.000 1.173 44 I CB 1.996 39.973 38.000 -0.040 0.000 1.338 44 I HN 0.636 nan 8.210 nan 0.000 0.456 45 A N 3.769 126.561 122.820 -0.046 0.000 2.328 45 A HA 0.426 4.744 4.320 -0.004 0.000 0.284 45 A C 0.086 177.591 177.584 -0.132 0.000 1.160 45 A CA -0.289 51.703 52.037 -0.074 0.000 0.818 45 A CB 0.773 19.736 19.000 -0.061 0.000 1.087 45 A HN 0.671 nan 8.150 nan 0.000 0.504 46 S N 1.977 117.589 115.700 -0.147 0.000 2.426 46 S HA 0.347 4.814 4.470 -0.004 0.000 0.236 46 S C -0.776 173.703 174.600 -0.202 0.000 1.368 46 S CA -0.500 57.651 58.200 -0.082 0.000 1.154 46 S CB -0.545 62.656 63.200 0.001 0.000 1.037 46 S HN 0.697 nan 8.310 nan 0.000 0.481 47 C N 5.940 125.013 119.300 -0.378 0.000 2.135 47 C HA 0.483 4.941 4.460 -0.004 0.000 0.345 47 C C -0.381 174.303 174.990 -0.509 0.000 1.067 47 C CA -0.738 57.793 59.018 -0.813 0.000 1.517 47 C CB -2.144 25.214 27.740 -0.637 0.000 1.923 47 C HN 0.780 nan 8.230 nan 0.000 0.466 48 F N 2.572 122.248 119.950 -0.457 0.000 2.361 48 F HA 0.377 4.901 4.527 -0.004 0.000 0.364 48 F C 0.597 176.342 175.800 -0.093 0.000 1.120 48 F CA -0.786 57.132 58.000 -0.136 0.000 1.102 48 F CB 0.494 39.450 39.000 -0.074 0.000 1.183 48 F HN 0.521 nan 8.300 nan 0.000 0.476 49 F N 0.819 120.858 119.950 0.148 0.000 2.693 49 F HA 0.237 4.761 4.527 -0.004 0.000 0.303 49 F C 0.700 176.488 175.800 -0.020 0.000 1.097 49 F CA 0.017 58.062 58.000 0.075 0.000 1.330 49 F CB -0.010 38.948 39.000 -0.071 0.000 1.067 49 F HN 0.370 nan 8.300 nan 0.000 0.565 50 E N -0.302 120.012 120.200 0.190 0.000 2.413 50 E HA 0.653 5.000 4.350 -0.004 0.000 0.277 50 E C -0.873 175.836 176.600 0.182 0.000 0.958 50 E CA -1.065 55.416 56.400 0.134 0.000 0.779 50 E CB 2.125 31.884 29.700 0.098 0.000 1.278 50 E HN -0.031 nan 8.360 nan 0.000 0.456 51 A N 1.405 124.298 122.820 0.121 0.000 2.555 51 A HA 0.399 4.717 4.320 -0.004 0.000 0.233 51 A C -0.150 177.518 177.584 0.141 0.000 1.060 51 A CA 0.786 52.886 52.037 0.106 0.000 0.759 51 A CB 0.430 19.467 19.000 0.062 0.000 0.995 51 A HN 0.329 nan 8.150 nan 0.000 0.506 52 S N 0.222 115.968 115.700 0.077 0.000 2.578 52 S HA 0.548 5.016 4.470 -0.004 0.000 0.285 52 S C 0.242 174.815 174.600 -0.046 0.000 1.126 52 S CA 0.112 58.339 58.200 0.046 0.000 0.878 52 S CB 0.945 64.183 63.200 0.063 0.000 1.091 52 S HN 0.853 nan 8.310 nan 0.000 0.450 53 T N 4.020 118.567 114.554 -0.012 0.000 3.311 53 T HA 0.203 4.551 4.350 -0.004 0.000 0.239 53 T C 1.694 176.386 174.700 -0.014 0.000 0.976 53 T CA 0.095 62.180 62.100 -0.025 0.000 1.283 53 T CB -0.292 68.574 68.868 -0.003 0.000 1.113 53 T HN 0.559 nan 8.240 nan 0.000 0.392 54 R N 1.455 121.979 120.500 0.039 0.000 2.064 54 R HA 0.023 4.361 4.340 -0.004 0.000 0.228 54 R C 2.708 179.056 176.300 0.080 0.000 1.144 54 R CA 1.951 58.083 56.100 0.054 0.000 0.932 54 R CB -1.208 29.141 30.300 0.082 0.000 0.833 54 R HN 0.269 nan 8.270 nan 0.000 0.429 55 T N 0.986 115.647 114.554 0.178 0.000 2.624 55 T HA -0.279 4.069 4.350 -0.004 0.000 0.268 55 T C 1.837 176.704 174.700 0.279 0.000 1.041 55 T CA 1.930 64.227 62.100 0.328 0.000 1.159 55 T CB -0.307 68.886 68.868 0.543 0.000 0.863 55 T HN 0.283 nan 8.240 nan 0.000 0.434 56 R N 0.446 120.886 120.500 -0.099 0.000 2.070 56 R HA 0.021 4.359 4.340 -0.004 0.000 0.233 56 R C 2.580 178.796 176.300 -0.140 0.000 1.137 56 R CA 1.155 56.968 56.100 -0.480 0.000 0.945 56 R CB -0.430 29.118 30.300 -1.253 0.000 0.845 56 R HN 0.339 nan 8.270 nan 0.000 0.430 57 L N 0.706 121.862 121.223 -0.112 0.000 2.046 57 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 57 L C 2.753 179.621 176.870 -0.004 0.000 1.077 57 L CA 1.900 56.710 54.840 -0.051 0.000 0.747 57 L CB -0.743 41.283 42.059 -0.055 0.000 0.896 57 L HN 0.440 nan 8.230 nan 0.000 0.432 58 S N -0.363 115.334 115.700 -0.004 0.000 2.368 58 S HA -0.209 4.259 4.470 -0.004 0.000 0.225 58 S C 1.999 176.592 174.600 -0.011 0.000 1.030 58 S CA 0.951 59.124 58.200 -0.044 0.000 0.999 58 S CB -0.833 62.315 63.200 -0.086 0.000 0.844 58 S HN 0.303 nan 8.310 nan 0.000 0.459 59 F N 2.314 122.263 119.950 -0.003 0.000 2.102 59 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 59 F C 3.099 178.887 175.800 -0.020 0.000 1.105 59 F CA 1.853 59.864 58.000 0.019 0.000 1.239 59 F CB -0.289 38.769 39.000 0.096 0.000 0.991 59 F HN 0.271 nan 8.300 nan 0.000 0.474 60 Q N -0.797 119.104 119.800 0.168 0.000 2.084 60 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 60 Q C 2.069 178.116 176.000 0.078 0.000 0.978 60 Q CA 1.994 57.837 55.803 0.066 0.000 0.844 60 Q CB -0.656 28.119 28.738 0.061 0.000 0.898 60 Q HN 0.356 nan 8.270 nan 0.000 0.426 61 T N 0.886 115.488 114.554 0.081 0.000 2.720 61 T HA -0.131 4.217 4.350 -0.004 0.000 0.268 61 T C 2.157 176.880 174.700 0.039 0.000 1.037 61 T CA 1.470 63.614 62.100 0.073 0.000 1.144 61 T CB -0.180 68.687 68.868 -0.002 0.000 0.864 61 T HN 0.213 nan 8.240 nan 0.000 0.444 62 S N 1.300 116.999 115.700 -0.003 0.000 2.370 62 S HA -0.061 4.406 4.470 -0.004 0.000 0.226 62 S C 2.116 176.723 174.600 0.011 0.000 1.033 62 S CA 1.237 59.427 58.200 -0.015 0.000 1.011 62 S CB -0.403 62.770 63.200 -0.045 0.000 0.852 62 S HN 0.430 nan 8.310 nan 0.000 0.457 63 M N 0.378 119.973 119.600 -0.008 0.000 2.080 63 M HA -0.166 4.312 4.480 -0.004 0.000 0.260 63 M C 2.083 178.317 176.300 -0.110 0.000 1.068 63 M CA 1.689 56.940 55.300 -0.081 0.000 1.109 63 M CB -0.610 31.872 32.600 -0.197 0.000 1.342 63 M HN 0.402 nan 8.290 nan 0.000 0.405 64 H N -0.530 118.556 119.070 0.027 0.000 2.321 64 H HA -0.021 4.533 4.556 -0.004 0.000 0.300 64 H C 2.165 177.498 175.328 0.008 0.000 1.087 64 H CA 1.006 57.062 56.048 0.013 0.000 1.319 64 H CB 0.080 29.845 29.762 0.004 0.000 1.379 64 H HN 0.147 nan 8.280 nan 0.000 0.501 65 R N 0.549 121.113 120.500 0.106 0.000 2.193 65 R HA -0.046 4.292 4.340 -0.004 0.000 0.229 65 R C 1.452 177.781 176.300 0.048 0.000 1.110 65 R CA 0.732 56.870 56.100 0.062 0.000 0.988 65 R CB -0.213 30.109 30.300 0.037 0.000 0.871 65 R HN 0.414 nan 8.270 nan 0.000 0.458 66 L N -0.694 120.553 121.223 0.040 0.000 2.693 66 L HA 0.224 4.561 4.340 -0.004 0.000 0.235 66 L C 0.885 177.768 176.870 0.021 0.000 1.127 66 L CA 0.333 55.192 54.840 0.031 0.000 0.914 66 L CB 0.284 42.361 42.059 0.031 0.000 1.193 66 L HN 0.320 nan 8.230 nan 0.000 0.502 67 G N 0.643 109.461 108.800 0.030 0.000 2.159 67 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.256 67 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.256 67 G C 0.447 175.357 174.900 0.015 0.000 0.977 67 G CA 0.218 45.331 45.100 0.022 0.000 0.652 67 G HN 0.492 nan 8.290 nan 0.000 0.531 68 A N -0.370 122.452 122.820 0.003 0.000 2.313 68 A HA 0.820 5.138 4.320 -0.004 0.000 0.261 68 A C 0.748 178.315 177.584 -0.028 0.000 1.090 68 A CA 0.836 52.865 52.037 -0.013 0.000 0.807 68 A CB 0.745 19.722 19.000 -0.039 0.000 1.055 68 A HN 0.966 nan 8.150 nan 0.000 0.492 69 S N -1.258 114.434 115.700 -0.013 0.000 2.638 69 S HA 0.637 5.105 4.470 -0.004 0.000 0.298 69 S C -0.762 173.807 174.600 -0.051 0.000 1.111 69 S CA -0.472 57.736 58.200 0.012 0.000 1.027 69 S CB 1.560 64.797 63.200 0.062 0.000 1.064 69 S HN 0.622 nan 8.310 nan 0.000 0.525 70 V N 2.628 122.529 119.914 -0.021 0.000 2.577 70 V HA 0.620 4.738 4.120 -0.004 0.000 0.303 70 V C -0.384 175.716 176.094 0.010 0.000 1.042 70 V CA -0.703 61.570 62.300 -0.044 0.000 0.872 70 V CB 1.588 33.342 31.823 -0.115 0.000 0.998 70 V HN 0.752 nan 8.190 nan 0.000 0.423 71 V N 1.841 121.755 119.914 -0.000 0.000 2.960 71 V HA 1.168 5.286 4.120 -0.004 0.000 0.315 71 V C 0.136 176.217 176.094 -0.021 0.000 1.087 71 V CA 0.200 62.508 62.300 0.014 0.000 0.982 71 V CB 1.569 33.412 31.823 0.033 0.000 1.039 71 V HN 1.408 nan 8.190 nan 0.000 0.437 72 G N 1.462 110.257 108.800 -0.010 0.000 2.344 72 G HA2 0.583 4.541 3.960 -0.004 0.000 0.282 72 G HA3 0.583 4.541 3.960 -0.004 0.000 0.282 72 G C -1.565 173.323 174.900 -0.020 0.000 1.281 72 G CA -0.100 44.909 45.100 -0.152 0.000 0.877 72 G HN 2.000 nan 8.290 nan 0.000 0.494 73 F N -1.538 118.395 119.950 -0.028 0.000 2.654 73 F HA 0.742 5.267 4.527 -0.004 0.000 0.308 73 F C 0.588 176.364 175.800 -0.041 0.000 1.108 73 F CA -0.420 57.543 58.000 -0.062 0.000 0.957 73 F CB 1.736 40.666 39.000 -0.118 0.000 1.309 73 F HN 0.710 nan 8.300 nan 0.000 0.446 74 S N -1.486 114.320 115.700 0.177 0.000 2.559 74 S HA 0.332 4.800 4.470 -0.004 0.000 0.226 74 S C -0.698 173.979 174.600 0.128 0.000 1.000 74 S CA 0.066 58.326 58.200 0.100 0.000 0.948 74 S CB -0.080 63.113 63.200 -0.012 0.000 0.870 74 S HN 0.720 nan 8.310 nan 0.000 0.497 75 D N 0.985 121.470 120.400 0.142 0.000 2.977 75 D HA 0.382 5.020 4.640 -0.004 0.000 0.220 75 D C 0.445 176.722 176.300 -0.038 0.000 1.267 75 D CA -0.207 53.830 54.000 0.061 0.000 0.884 75 D CB 2.117 42.931 40.800 0.025 0.000 1.667 75 D HN 0.007 nan 8.370 nan 0.000 0.536 76 S N 1.788 117.438 115.700 -0.084 0.000 2.593 76 S HA 0.170 4.638 4.470 -0.004 0.000 0.217 76 S C 1.785 176.292 174.600 -0.156 0.000 0.966 76 S CA 0.507 58.570 58.200 -0.229 0.000 0.914 76 S CB 0.188 63.416 63.200 0.047 0.000 0.776 76 S HN 0.443 nan 8.310 nan 0.000 0.523 77 A N 2.457 125.224 122.820 -0.088 0.000 1.972 77 A HA 0.015 4.332 4.320 -0.004 0.000 0.219 77 A C 1.753 179.287 177.584 -0.082 0.000 1.169 77 A CA 1.471 53.471 52.037 -0.062 0.000 0.635 77 A CB -0.720 18.259 19.000 -0.035 0.000 0.810 77 A HN 0.640 nan 8.150 nan 0.000 0.446 78 N N -0.584 118.048 118.700 -0.113 0.000 2.235 78 N HA 0.097 4.835 4.740 -0.004 0.000 0.209 78 N C 0.125 175.544 175.510 -0.151 0.000 1.122 78 N CA 0.535 53.525 53.050 -0.100 0.000 0.845 78 N CB 0.430 38.879 38.487 -0.064 0.000 1.004 78 N HN 0.571 nan 8.380 nan 0.000 0.499 79 T N -3.826 110.585 114.554 -0.240 0.000 2.902 79 T HA 0.253 4.601 4.350 -0.004 0.000 0.280 79 T C 1.230 175.841 174.700 -0.149 0.000 0.992 79 T CA -0.646 61.274 62.100 -0.301 0.000 1.015 79 T CB 1.651 70.135 68.868 -0.639 0.000 1.044 79 T HN -0.214 nan 8.240 nan 0.000 0.520 80 S N 0.152 115.795 115.700 -0.096 0.000 2.474 80 S HA -0.009 4.458 4.470 -0.004 0.000 0.235 80 S C 1.710 176.287 174.600 -0.038 0.000 0.997 80 S CA 0.461 58.632 58.200 -0.048 0.000 0.949 80 S CB -0.725 62.463 63.200 -0.021 0.000 0.766 80 S HN 0.644 nan 8.310 nan 0.000 0.517 81 L N 1.146 122.347 121.223 -0.038 0.000 2.027 81 L HA 0.020 4.358 4.340 -0.004 0.000 0.206 81 L C 2.306 179.172 176.870 -0.007 0.000 1.074 81 L CA 1.519 56.360 54.840 0.001 0.000 0.745 81 L CB -1.029 41.073 42.059 0.073 0.000 0.898 81 L HN 0.365 nan 8.230 nan 0.000 0.433 82 G N 0.043 108.822 108.800 -0.034 0.000 2.514 82 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.217 82 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.217 82 G C 1.516 176.399 174.900 -0.028 0.000 1.198 82 G CA 0.923 46.003 45.100 -0.033 0.000 0.780 82 G HN 0.273 nan 8.290 nan 0.000 0.565 83 K N -0.065 120.314 120.400 -0.035 0.000 2.334 83 K HA 0.160 4.478 4.320 -0.004 0.000 0.195 83 K C 1.786 178.374 176.600 -0.021 0.000 1.045 83 K CA 0.379 56.650 56.287 -0.026 0.000 1.004 83 K CB 0.543 33.025 32.500 -0.029 0.000 0.837 83 K HN 0.271 nan 8.250 nan 0.000 0.510 84 K N -0.062 120.325 120.400 -0.021 0.000 2.374 84 K HA 0.141 4.459 4.320 -0.004 0.000 0.202 84 K C 0.260 176.850 176.600 -0.016 0.000 1.040 84 K CA 0.304 56.581 56.287 -0.017 0.000 1.085 84 K CB 1.107 33.597 32.500 -0.016 0.000 0.873 84 K HN 0.184 nan 8.250 nan 0.000 0.539 85 G N 3.230 112.020 108.800 -0.017 0.000 2.298 85 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.287 85 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.287 85 G C -0.370 174.516 174.900 -0.023 0.000 1.075 85 G CA 0.427 45.517 45.100 -0.018 0.000 0.960 85 G HN 0.479 nan 8.290 nan 0.000 0.502 86 E N 0.444 120.630 120.200 -0.024 0.000 2.319 86 E HA 0.611 4.959 4.350 -0.004 0.000 0.268 86 E C 1.183 177.753 176.600 -0.049 0.000 1.050 86 E CA -0.081 56.298 56.400 -0.034 0.000 0.878 86 E CB 0.707 30.391 29.700 -0.027 0.000 1.066 86 E HN 0.444 nan 8.360 nan 0.000 0.406 87 T N 1.190 115.696 114.554 -0.079 0.000 2.828 87 T HA 0.050 4.397 4.350 -0.004 0.000 0.290 87 T C 1.108 175.720 174.700 -0.146 0.000 1.019 87 T CA -0.582 61.447 62.100 -0.117 0.000 1.031 87 T CB 0.871 69.644 68.868 -0.159 0.000 1.001 87 T HN 0.576 nan 8.240 nan 0.000 0.531 88 L N 1.362 122.468 121.223 -0.194 0.000 2.156 88 L HA 0.201 4.539 4.340 -0.004 0.000 0.208 88 L C 2.709 179.396 176.870 -0.306 0.000 1.095 88 L CA 1.942 56.643 54.840 -0.230 0.000 0.770 88 L CB -1.285 40.575 42.059 -0.332 0.000 0.914 88 L HN 0.922 nan 8.230 nan 0.000 0.439 89 A N -0.410 122.120 122.820 -0.483 0.000 1.883 89 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 89 A C 1.978 179.212 177.584 -0.583 0.000 1.186 89 A CA 2.114 53.582 52.037 -0.949 0.000 0.624 89 A CB -0.885 17.309 19.000 -1.343 0.000 0.822 89 A HN 0.517 nan 8.150 nan 0.000 0.444 90 D N -0.805 119.394 120.400 -0.336 0.000 2.144 90 D HA -0.068 4.570 4.640 -0.004 0.000 0.200 90 D C 2.073 178.310 176.300 -0.105 0.000 0.978 90 D CA 1.724 55.620 54.000 -0.174 0.000 0.833 90 D CB -0.590 40.141 40.800 -0.114 0.000 0.961 90 D HN 0.429 nan 8.370 nan 0.000 0.470 91 T N 1.110 115.618 114.554 -0.078 0.000 2.674 91 T HA -0.086 4.262 4.350 -0.004 0.000 0.265 91 T C 1.887 176.600 174.700 0.021 0.000 1.039 91 T CA 0.542 62.654 62.100 0.020 0.000 1.150 91 T CB -0.005 68.938 68.868 0.124 0.000 0.864 91 T HN 0.083 nan 8.240 nan 0.000 0.427 92 I N 1.500 122.057 120.570 -0.022 0.000 2.493 92 I HA -0.044 4.124 4.170 -0.004 0.000 0.254 92 I C 2.567 178.679 176.117 -0.008 0.000 1.160 92 I CA 0.827 62.130 61.300 0.005 0.000 1.445 92 I CB -1.476 36.533 38.000 0.015 0.000 1.086 92 I HN 0.163 nan 8.210 nan 0.000 0.433 93 S N 1.131 116.813 115.700 -0.031 0.000 2.353 93 S HA -0.150 4.317 4.470 -0.004 0.000 0.222 93 S C 2.193 176.749 174.600 -0.074 0.000 1.035 93 S CA 1.953 60.149 58.200 -0.007 0.000 1.025 93 S CB -0.405 62.794 63.200 -0.002 0.000 0.902 93 S HN 0.489 nan 8.310 nan 0.000 0.440 94 V N 0.183 120.027 119.914 -0.118 0.000 2.407 94 V HA 0.045 4.163 4.120 -0.004 0.000 0.245 94 V C 1.878 177.653 176.094 -0.531 0.000 1.041 94 V CA 1.251 63.396 62.300 -0.258 0.000 1.040 94 V CB -0.860 30.862 31.823 -0.169 0.000 0.671 94 V HN 0.474 nan 8.190 nan 0.000 0.455 95 I N 2.527 122.903 120.570 -0.324 0.000 2.335 95 I HA -0.217 3.951 4.170 -0.004 0.000 0.251 95 I C 2.696 178.671 176.117 -0.236 0.000 1.129 95 I CA 2.115 63.255 61.300 -0.267 0.000 1.402 95 I CB -0.387 37.628 38.000 0.025 0.000 1.069 95 I HN 0.619 nan 8.210 nan 0.000 0.424 96 S N -0.699 114.903 115.700 -0.163 0.000 2.603 96 S HA -0.079 4.389 4.470 -0.004 0.000 0.229 96 S C 1.640 176.177 174.600 -0.106 0.000 0.972 96 S CA 0.909 59.060 58.200 -0.083 0.000 0.935 96 S CB -0.749 62.435 63.200 -0.027 0.000 0.769 96 S HN 0.580 nan 8.310 nan 0.000 0.536 97 T N -2.611 111.797 114.554 -0.243 0.000 3.069 97 T HA 0.298 4.646 4.350 -0.004 0.000 0.252 97 T C 0.827 175.543 174.700 0.027 0.000 1.053 97 T CA -0.293 61.726 62.100 -0.136 0.000 0.964 97 T CB -0.313 68.468 68.868 -0.145 0.000 1.005 97 T HN 0.393 nan 8.240 nan 0.000 0.532 98 Y N 1.439 121.757 120.300 0.030 0.000 2.607 98 Y HA 0.481 5.029 4.550 -0.004 0.000 0.276 98 Y C 1.209 177.123 175.900 0.023 0.000 1.117 98 Y CA -1.128 56.988 58.100 0.027 0.000 1.273 98 Y CB -0.129 38.350 38.460 0.032 0.000 1.282 98 Y HN 0.294 nan 8.280 nan 0.000 0.514 99 V N -2.513 117.500 119.914 0.166 0.000 3.166 99 V HA 0.509 4.626 4.120 -0.004 0.000 0.317 99 V C 0.331 176.459 176.094 0.056 0.000 1.136 99 V CA -0.756 61.603 62.300 0.098 0.000 1.035 99 V CB 1.997 33.871 31.823 0.085 0.000 1.110 99 V HN -0.056 nan 8.190 nan 0.000 0.450 100 D N 0.764 121.188 120.400 0.040 0.000 2.354 100 D HA 0.503 5.141 4.640 -0.004 0.000 0.209 100 D C 0.550 176.853 176.300 0.005 0.000 1.015 100 D CA 1.496 55.511 54.000 0.024 0.000 0.867 100 D CB 1.188 42.007 40.800 0.032 0.000 0.933 100 D HN 1.010 nan 8.370 nan 0.000 0.520 101 A N 0.190 123.012 122.820 0.002 0.000 2.599 101 A HA 0.576 4.894 4.320 -0.004 0.000 0.294 101 A C -1.659 175.908 177.584 -0.028 0.000 1.055 101 A CA -0.661 51.369 52.037 -0.011 0.000 0.683 101 A CB 0.832 19.823 19.000 -0.016 0.000 1.278 101 A HN 0.004 nan 8.150 nan 0.000 0.412 102 I N 1.488 122.035 120.570 -0.039 0.000 2.389 102 I HA 0.477 4.645 4.170 -0.004 0.000 0.288 102 I C -0.671 175.365 176.117 -0.136 0.000 0.999 102 I CA -0.989 60.267 61.300 -0.073 0.000 1.129 102 I CB 1.889 39.866 38.000 -0.039 0.000 1.288 102 I HN 0.342 nan 8.210 nan 0.000 0.444 103 V N 7.418 127.200 119.914 -0.220 0.000 2.427 103 V HA 0.573 4.691 4.120 -0.004 0.000 0.286 103 V C -0.054 175.828 176.094 -0.355 0.000 1.034 103 V CA -0.457 61.624 62.300 -0.365 0.000 0.893 103 V CB 1.645 33.106 31.823 -0.602 0.000 0.982 103 V HN 0.769 nan 8.190 nan 0.000 0.452 104 M N 5.780 125.158 119.600 -0.371 0.000 2.413 104 M HA 0.648 5.126 4.480 -0.004 0.000 0.287 104 M C -1.517 174.530 176.300 -0.423 0.000 1.186 104 M CA -0.730 54.346 55.300 -0.374 0.000 0.927 104 M CB 2.476 35.016 32.600 -0.100 0.000 1.715 104 M HN 0.674 nan 8.290 nan 0.000 0.478 105 R N 3.028 123.205 120.500 -0.538 0.000 2.599 105 R HA 0.592 4.929 4.340 -0.004 0.000 0.295 105 R C -1.912 174.440 176.300 0.087 0.000 0.963 105 R CA -0.366 55.534 56.100 -0.334 0.000 0.883 105 R CB 1.406 31.390 30.300 -0.527 0.000 1.171 105 R HN 0.914 nan 8.270 nan 0.000 0.450 106 H N 4.468 123.523 119.070 -0.025 0.000 3.012 106 H HA 0.285 4.838 4.556 -0.004 0.000 0.367 106 H C -2.298 173.027 175.328 -0.004 0.000 1.211 106 H CA -1.983 54.074 56.048 0.015 0.000 1.139 106 H CB 2.944 32.627 29.762 -0.132 0.000 1.838 106 H HN 0.443 nan 8.280 nan 0.000 0.550 107 P HA 0.004 nan 4.420 nan 0.000 0.231 107 P C -0.217 177.148 177.300 0.109 0.000 1.168 107 P CA 0.675 63.765 63.100 -0.017 0.000 0.779 107 P CB 0.961 32.595 31.700 -0.111 0.000 0.844 108 Q N 0.352 120.336 119.800 0.307 0.000 2.256 108 Q HA 0.257 4.595 4.340 -0.004 0.000 0.257 108 Q C -0.436 175.615 176.000 0.086 0.000 0.936 108 Q CA -0.684 55.218 55.803 0.164 0.000 0.903 108 Q CB 1.063 29.879 28.738 0.130 0.000 1.263 108 Q HN -0.025 nan 8.270 nan 0.000 0.440 109 E N 0.509 120.742 120.200 0.054 0.000 2.417 109 E HA 0.222 4.570 4.350 -0.004 0.000 0.261 109 E C 0.689 177.278 176.600 -0.017 0.000 1.000 109 E CA 1.241 57.660 56.400 0.031 0.000 0.919 109 E CB 0.387 30.111 29.700 0.041 0.000 0.955 109 E HN 0.833 nan 8.360 nan 0.000 0.455 110 G N 2.257 111.037 108.800 -0.033 0.000 2.141 110 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.242 110 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.242 110 G C 1.014 175.845 174.900 -0.115 0.000 0.982 110 G CA 0.420 45.481 45.100 -0.065 0.000 0.662 110 G HN 0.656 nan 8.290 nan 0.000 0.527 111 A N 0.133 122.851 122.820 -0.170 0.000 1.930 111 A HA 0.432 4.750 4.320 -0.004 0.000 0.217 111 A C 2.813 180.268 177.584 -0.215 0.000 1.175 111 A CA 2.546 54.389 52.037 -0.322 0.000 0.627 111 A CB -0.780 17.880 19.000 -0.566 0.000 0.815 111 A HN 1.793 nan 8.150 nan 0.000 0.443 112 A N -0.055 122.683 122.820 -0.137 0.000 1.877 112 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 112 A C 2.196 179.708 177.584 -0.120 0.000 1.186 112 A CA 2.099 54.071 52.037 -0.108 0.000 0.620 112 A CB -0.447 18.514 19.000 -0.065 0.000 0.822 112 A HN 0.491 nan 8.150 nan 0.000 0.443 113 R N -0.390 120.049 120.500 -0.102 0.000 2.081 113 R HA -0.089 4.249 4.340 -0.004 0.000 0.235 113 R C 2.007 178.248 176.300 -0.099 0.000 1.131 113 R CA 1.572 57.611 56.100 -0.103 0.000 0.960 113 R CB -0.583 29.672 30.300 -0.074 0.000 0.856 113 R HN 0.435 nan 8.270 nan 0.000 0.436 114 L N 0.340 121.520 121.223 -0.072 0.000 2.131 114 L HA 0.029 4.367 4.340 -0.004 0.000 0.210 114 L C 1.849 178.776 176.870 0.096 0.000 1.092 114 L CA 2.399 57.249 54.840 0.017 0.000 0.759 114 L CB -1.473 40.578 42.059 -0.013 0.000 0.903 114 L HN 0.304 nan 8.230 nan 0.000 0.435 115 A N -0.565 122.244 122.820 -0.018 0.000 2.014 115 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 115 A C 2.263 179.816 177.584 -0.052 0.000 1.163 115 A CA 1.733 53.776 52.037 0.010 0.000 0.652 115 A CB -1.006 17.957 19.000 -0.062 0.000 0.808 115 A HN 0.655 nan 8.150 nan 0.000 0.449 116 T N -2.226 112.203 114.554 -0.208 0.000 2.915 116 T HA -0.105 4.243 4.350 -0.004 0.000 0.269 116 T C 1.448 176.005 174.700 -0.240 0.000 1.071 116 T CA 1.578 63.412 62.100 -0.443 0.000 1.132 116 T CB -0.307 68.111 68.868 -0.749 0.000 0.878 116 T HN 0.591 nan 8.240 nan 0.000 0.479 117 E N -0.162 119.915 120.200 -0.206 0.000 2.358 117 E HA 0.112 4.459 4.350 -0.004 0.000 0.195 117 E C 0.480 176.712 176.600 -0.614 0.000 1.010 117 E CA 0.657 56.811 56.400 -0.410 0.000 0.856 117 E CB -0.009 29.358 29.700 -0.556 0.000 0.795 117 E HN 0.697 nan 8.360 nan 0.000 0.504 118 F N -1.277 118.623 119.950 -0.082 0.000 2.729 118 F HA 0.132 4.657 4.527 -0.004 0.000 0.315 118 F C 1.649 177.416 175.800 -0.055 0.000 1.102 118 F CA -0.191 57.771 58.000 -0.063 0.000 1.204 118 F CB 0.698 39.659 39.000 -0.066 0.000 1.052 118 F HN -0.084 nan 8.300 nan 0.000 0.551 119 S N -1.047 114.699 115.700 0.075 0.000 2.556 119 S HA 0.511 4.979 4.470 -0.004 0.000 0.216 119 S C 1.438 176.064 174.600 0.045 0.000 0.970 119 S CA 0.265 58.498 58.200 0.054 0.000 0.912 119 S CB -0.384 62.842 63.200 0.042 0.000 0.790 119 S HN 0.544 nan 8.310 nan 0.000 0.504 120 G N 2.935 111.753 108.800 0.031 0.000 2.556 120 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.283 120 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.283 120 G C 0.331 175.253 174.900 0.037 0.000 1.177 120 G CA 0.375 45.488 45.100 0.021 0.000 0.978 120 G HN 0.494 nan 8.290 nan 0.000 0.554 121 N N -0.018 118.690 118.700 0.014 0.000 2.461 121 N HA 0.277 5.015 4.740 -0.004 0.000 0.188 121 N C 0.488 175.986 175.510 -0.021 0.000 1.134 121 N CA 0.682 53.724 53.050 -0.013 0.000 0.878 121 N CB 0.394 38.870 38.487 -0.020 0.000 0.972 121 N HN 0.443 nan 8.380 nan 0.000 0.456 122 V N 2.960 122.889 119.914 0.025 0.000 2.389 122 V HA 0.204 4.322 4.120 -0.004 0.000 0.264 122 V C -2.024 174.131 176.094 0.102 0.000 1.049 122 V CA -1.770 60.548 62.300 0.031 0.000 0.932 122 V CB 0.703 32.544 31.823 0.030 0.000 1.011 122 V HN 0.005 nan 8.190 nan 0.000 0.475 123 P HA 0.165 nan 4.420 nan 0.000 0.269 123 P C -0.618 176.793 177.300 0.185 0.000 1.209 123 P CA 0.003 63.172 63.100 0.114 0.000 0.776 123 P CB 0.694 32.368 31.700 -0.044 0.000 0.876 124 V N 4.121 124.237 119.914 0.337 0.000 2.448 124 V HA 0.322 4.439 4.120 -0.004 0.000 0.295 124 V C 0.007 176.144 176.094 0.072 0.000 1.025 124 V CA -0.500 61.850 62.300 0.085 0.000 0.859 124 V CB 1.324 33.104 31.823 -0.071 0.000 0.988 124 V HN 0.298 nan 8.190 nan 0.000 0.431 125 L N 4.196 125.415 121.223 -0.007 0.000 2.305 125 L HA 0.488 4.826 4.340 -0.004 0.000 0.284 125 L C 0.196 177.043 176.870 -0.038 0.000 1.013 125 L CA -0.228 54.616 54.840 0.007 0.000 0.819 125 L CB 1.453 43.508 42.059 -0.006 0.000 1.227 125 L HN 0.520 nan 8.230 nan 0.000 0.417 126 N N 2.284 121.002 118.700 0.032 0.000 2.399 126 N HA 0.221 4.958 4.740 -0.004 0.000 0.259 126 N C 0.558 176.118 175.510 0.084 0.000 1.160 126 N CA 0.109 53.173 53.050 0.023 0.000 0.946 126 N CB 1.498 40.013 38.487 0.046 0.000 1.156 126 N HN 0.722 nan 8.380 nan 0.000 0.489 127 A N 2.346 125.146 122.820 -0.035 0.000 2.278 127 A HA 0.457 4.775 4.320 -0.004 0.000 0.212 127 A C 0.766 178.273 177.584 -0.128 0.000 1.213 127 A CA 0.421 52.492 52.037 0.058 0.000 0.840 127 A CB -0.590 18.380 19.000 -0.050 0.000 0.866 127 A HN 0.809 nan 8.150 nan 0.000 0.489 128 G N 0.588 109.298 108.800 -0.150 0.000 2.542 128 G HA2 0.352 4.310 3.960 -0.004 0.000 0.391 128 G HA3 0.352 4.310 3.960 -0.004 0.000 0.391 128 G C -1.655 173.197 174.900 -0.079 0.000 1.551 128 G CA -0.259 44.707 45.100 -0.223 0.000 0.946 128 G HN 0.477 nan 8.290 nan 0.000 0.662 129 D N 1.691 122.080 120.400 -0.019 0.000 2.440 129 D HA 0.592 5.230 4.640 -0.004 0.000 0.252 129 D C 1.152 177.483 176.300 0.052 0.000 1.180 129 D CA 0.532 54.547 54.000 0.025 0.000 0.894 129 D CB 0.811 41.616 40.800 0.009 0.000 1.111 129 D HN 1.863 nan 8.370 nan 0.000 0.544 130 G N 3.136 111.974 108.800 0.064 0.000 2.614 130 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.303 130 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.303 130 G C 0.735 175.687 174.900 0.087 0.000 1.270 130 G CA 0.955 46.101 45.100 0.076 0.000 0.988 130 G HN 1.243 nan 8.290 nan 0.000 0.551 131 S N 0.536 116.321 115.700 0.142 0.000 2.582 131 S HA 0.214 4.682 4.470 -0.004 0.000 0.234 131 S C 1.171 175.907 174.600 0.226 0.000 0.961 131 S CA 0.890 59.204 58.200 0.189 0.000 0.953 131 S CB -0.001 63.410 63.200 0.352 0.000 0.800 131 S HN 0.875 nan 8.310 nan 0.000 0.471 132 N N 1.102 119.915 118.700 0.188 0.000 2.191 132 N HA -0.011 4.727 4.740 -0.004 0.000 0.193 132 N C -0.007 175.649 175.510 0.245 0.000 1.053 132 N CA 0.445 53.631 53.050 0.227 0.000 0.943 132 N CB 0.206 38.762 38.487 0.115 0.000 1.119 132 N HN 0.292 nan 8.380 nan 0.000 0.487 133 Q N -0.445 119.450 119.800 0.158 0.000 2.248 133 Q HA 0.205 4.543 4.340 -0.004 0.000 0.263 133 Q C -1.044 175.060 176.000 0.175 0.000 1.007 133 Q CA -0.258 55.642 55.803 0.162 0.000 0.877 133 Q CB 1.623 30.440 28.738 0.132 0.000 1.315 133 Q HN 0.549 nan 8.270 nan 0.000 0.454 134 H N 1.403 120.528 119.070 0.093 0.000 2.803 134 H HA 0.186 4.740 4.556 -0.003 0.000 0.219 134 H C -2.164 173.234 175.328 0.116 0.000 1.379 134 H CA -1.793 54.318 56.048 0.106 0.000 1.415 134 H CB 0.586 30.409 29.762 0.101 0.000 1.943 134 H HN 0.294 nan 8.280 nan 0.000 0.569 135 P HA -0.147 nan 4.420 nan 0.000 0.216 135 P C 1.504 178.888 177.300 0.140 0.000 1.153 135 P CA 1.819 65.023 63.100 0.173 0.000 0.848 135 P CB 0.063 31.859 31.700 0.160 0.000 0.787 136 T N -3.321 111.349 114.554 0.193 0.000 3.035 136 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 136 T C 2.048 176.731 174.700 -0.029 0.000 1.109 136 T CA 1.037 63.205 62.100 0.114 0.000 1.119 136 T CB -0.563 68.437 68.868 0.219 0.000 0.900 136 T HN 0.019 nan 8.240 nan 0.000 0.503 137 Q N 1.396 121.076 119.800 -0.200 0.000 2.008 137 Q HA -0.002 4.336 4.340 -0.004 0.000 0.196 137 Q C 2.420 178.374 176.000 -0.077 0.000 0.973 137 Q CA 2.116 57.706 55.803 -0.355 0.000 0.826 137 Q CB -0.995 27.248 28.738 -0.826 0.000 0.894 137 Q HN 0.465 nan 8.270 nan 0.000 0.439 138 T N 1.418 115.960 114.554 -0.019 0.000 2.721 138 T HA -0.191 4.157 4.350 -0.004 0.000 0.268 138 T C 1.633 176.386 174.700 0.087 0.000 1.038 138 T CA 1.553 63.683 62.100 0.050 0.000 1.145 138 T CB -0.337 68.574 68.868 0.071 0.000 0.858 138 T HN 0.227 nan 8.240 nan 0.000 0.459 139 L N 0.495 121.766 121.223 0.080 0.000 1.994 139 L HA -0.102 4.235 4.340 -0.004 0.000 0.208 139 L C 2.454 179.408 176.870 0.140 0.000 1.071 139 L CA 1.253 56.157 54.840 0.107 0.000 0.745 139 L CB -0.677 41.429 42.059 0.078 0.000 0.892 139 L HN 0.341 nan 8.230 nan 0.000 0.431 140 L N -2.583 118.698 121.223 0.097 0.000 2.217 140 L HA -0.046 4.292 4.340 -0.004 0.000 0.211 140 L C 1.789 178.801 176.870 0.235 0.000 1.107 140 L CA 1.537 56.467 54.840 0.149 0.000 0.783 140 L CB -0.849 41.240 42.059 0.050 0.000 0.919 140 L HN 0.055 nan 8.230 nan 0.000 0.442 141 D N 0.736 121.250 120.400 0.190 0.000 2.077 141 D HA -0.131 4.507 4.640 -0.004 0.000 0.196 141 D C 2.355 178.772 176.300 0.195 0.000 0.986 141 D CA 1.824 55.960 54.000 0.227 0.000 0.829 141 D CB -0.354 40.580 40.800 0.222 0.000 0.983 141 D HN 0.379 nan 8.370 nan 0.000 0.453 142 L N -0.053 121.264 121.223 0.157 0.000 1.990 142 L HA -0.215 4.123 4.340 -0.004 0.000 0.213 142 L C 2.479 179.426 176.870 0.128 0.000 1.072 142 L CA 1.118 56.020 54.840 0.103 0.000 0.755 142 L CB -0.523 41.602 42.059 0.110 0.000 0.889 142 L HN 0.006 nan 8.230 nan 0.000 0.432 143 F N 0.776 120.767 119.950 0.067 0.000 2.154 143 F HA -0.294 4.231 4.527 -0.003 0.000 0.301 143 F C 2.445 178.303 175.800 0.096 0.000 1.087 143 F CA 2.181 60.228 58.000 0.080 0.000 1.274 143 F CB -0.240 38.825 39.000 0.109 0.000 1.009 143 F HN 0.008 nan 8.300 nan 0.000 0.485 144 T N 0.857 115.548 114.554 0.227 0.000 2.857 144 T HA -0.083 4.265 4.350 -0.004 0.000 0.266 144 T C 2.094 176.823 174.700 0.048 0.000 1.048 144 T CA 1.568 63.794 62.100 0.211 0.000 1.139 144 T CB -0.319 68.767 68.868 0.364 0.000 0.874 144 T HN 0.254 nan 8.240 nan 0.000 0.455 145 I N 1.161 121.741 120.570 0.017 0.000 2.252 145 I HA -0.199 3.969 4.170 -0.004 0.000 0.245 145 I C 2.858 178.897 176.117 -0.130 0.000 1.102 145 I CA 1.320 62.588 61.300 -0.053 0.000 1.385 145 I CB -0.433 37.545 38.000 -0.038 0.000 1.064 145 I HN 0.297 nan 8.210 nan 0.000 0.414 146 Q N 1.153 120.857 119.800 -0.159 0.000 2.020 146 Q HA -0.296 4.042 4.340 -0.004 0.000 0.202 146 Q C 2.317 178.183 176.000 -0.223 0.000 0.982 146 Q CA 1.917 57.599 55.803 -0.202 0.000 0.838 146 Q CB -0.214 28.387 28.738 -0.228 0.000 0.899 146 Q HN 0.508 nan 8.270 nan 0.000 0.423 147 Q N -0.126 119.506 119.800 -0.280 0.000 2.077 147 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 147 Q C 1.873 177.758 176.000 -0.192 0.000 0.989 147 Q CA 2.490 58.143 55.803 -0.250 0.000 0.853 147 Q CB -0.247 28.343 28.738 -0.246 0.000 0.907 147 Q HN 0.575 nan 8.270 nan 0.000 0.418 148 T N -2.916 111.500 114.554 -0.230 0.000 3.054 148 T HA 0.068 4.416 4.350 -0.004 0.000 0.259 148 T C 1.253 175.798 174.700 -0.257 0.000 1.092 148 T CA 0.618 62.512 62.100 -0.343 0.000 1.121 148 T CB 0.248 68.733 68.868 -0.638 0.000 0.912 148 T HN 0.179 nan 8.240 nan 0.000 0.489 149 E N 0.581 120.667 120.200 -0.191 0.000 2.413 149 E HA 0.315 4.663 4.350 -0.004 0.000 0.203 149 E C 1.778 178.302 176.600 -0.126 0.000 0.957 149 E CA 0.717 57.029 56.400 -0.147 0.000 0.950 149 E CB 0.248 29.873 29.700 -0.124 0.000 0.957 149 E HN 0.610 nan 8.360 nan 0.000 0.497 150 G N 2.190 110.909 108.800 -0.135 0.000 2.199 150 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.254 150 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.254 150 G C 0.505 175.339 174.900 -0.110 0.000 0.982 150 G CA 0.720 45.751 45.100 -0.115 0.000 0.632 150 G HN 0.367 nan 8.290 nan 0.000 0.529 151 R N -1.657 118.768 120.500 -0.125 0.000 2.844 151 R HA 0.793 5.131 4.340 -0.004 0.000 0.264 151 R C -0.210 175.972 176.300 -0.196 0.000 1.077 151 R CA -0.712 55.308 56.100 -0.133 0.000 0.953 151 R CB 0.107 30.350 30.300 -0.096 0.000 1.272 151 R HN 0.284 nan 8.270 nan 0.000 0.447 152 L N -0.488 120.580 121.223 -0.260 0.000 3.217 152 L HA 0.371 4.709 4.340 -0.004 0.000 0.288 152 L C -0.639 176.041 176.870 -0.317 0.000 1.202 152 L CA -0.178 54.392 54.840 -0.450 0.000 1.027 152 L CB 0.688 42.183 42.059 -0.941 0.000 1.427 152 L HN 0.547 nan 8.230 nan 0.000 0.600 153 D N 0.395 120.711 120.400 -0.139 0.000 2.299 153 D HA 0.240 4.878 4.640 -0.004 0.000 0.243 153 D C -0.297 175.958 176.300 -0.076 0.000 0.982 153 D CA -0.574 53.403 54.000 -0.038 0.000 0.924 153 D CB 1.393 42.213 40.800 0.033 0.000 1.238 153 D HN -0.045 nan 8.370 nan 0.000 0.484 154 N N -0.008 118.641 118.700 -0.084 0.000 2.714 154 N HA -0.185 4.553 4.740 -0.004 0.000 0.253 154 N C -1.037 174.400 175.510 -0.123 0.000 1.024 154 N CA 0.255 53.241 53.050 -0.108 0.000 0.726 154 N CB -0.932 37.522 38.487 -0.055 0.000 0.908 154 N HN 0.327 nan 8.380 nan 0.000 0.542 155 L N 0.333 121.438 121.223 -0.196 0.000 2.334 155 L HA 0.406 4.744 4.340 -0.004 0.000 0.273 155 L C 0.331 177.002 176.870 -0.331 0.000 1.013 155 L CA -0.808 53.925 54.840 -0.180 0.000 0.816 155 L CB 1.278 43.238 42.059 -0.165 0.000 1.278 155 L HN 0.299 nan 8.230 nan 0.000 0.431 156 H N 2.716 121.721 119.070 -0.108 0.000 2.623 156 H HA 0.342 4.895 4.556 -0.003 0.000 0.299 156 H C -1.028 174.298 175.328 -0.003 0.000 1.052 156 H CA -0.285 55.750 56.048 -0.021 0.000 1.231 156 H CB 1.761 31.574 29.762 0.085 0.000 1.389 156 H HN 0.150 nan 8.280 nan 0.000 0.469 157 V N 3.149 123.052 119.914 -0.019 0.000 2.378 157 V HA 0.402 4.519 4.120 -0.004 0.000 0.288 157 V C 0.178 176.420 176.094 0.247 0.000 1.016 157 V CA -0.829 61.511 62.300 0.066 0.000 0.840 157 V CB 1.351 33.147 31.823 -0.046 0.000 0.994 157 V HN 0.816 nan 8.190 nan 0.000 0.431 158 A N 6.748 129.722 122.820 0.257 0.000 2.276 158 A HA 0.877 5.194 4.320 -0.004 0.000 0.316 158 A C -0.355 177.387 177.584 0.263 0.000 1.229 158 A CA -0.471 51.712 52.037 0.244 0.000 0.851 158 A CB 0.586 19.636 19.000 0.083 0.000 1.165 158 A HN 0.826 nan 8.150 nan 0.000 0.513 159 M N 3.731 123.521 119.600 0.316 0.000 2.043 159 M HA 0.350 4.827 4.480 -0.004 0.000 0.322 159 M C -1.042 175.380 176.300 0.203 0.000 0.962 159 M CA -0.321 55.166 55.300 0.312 0.000 0.927 159 M CB 1.600 34.399 32.600 0.332 0.000 1.466 159 M HN 0.391 nan 8.290 nan 0.000 0.412 160 V N 2.196 122.182 119.914 0.121 0.000 2.732 160 V HA 0.986 5.104 4.120 -0.004 0.000 0.310 160 V C 0.632 176.761 176.094 0.058 0.000 1.053 160 V CA 0.057 62.357 62.300 0.000 0.000 0.957 160 V CB 1.456 33.251 31.823 -0.047 0.000 1.018 160 V HN 1.087 nan 8.190 nan 0.000 0.452 161 G N 3.163 112.022 108.800 0.097 0.000 2.395 161 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.201 161 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.201 161 G C -0.795 174.210 174.900 0.175 0.000 1.206 161 G CA 0.041 45.254 45.100 0.188 0.000 1.210 161 G HN 0.758 nan 8.290 nan 0.000 0.557 162 D N 1.684 122.168 120.400 0.140 0.000 2.479 162 D HA 0.537 5.175 4.640 -0.004 0.000 0.218 162 D C 1.617 177.963 176.300 0.078 0.000 1.131 162 D CA -0.328 53.752 54.000 0.133 0.000 0.916 162 D CB 0.102 41.007 40.800 0.174 0.000 1.022 162 D HN 0.388 nan 8.370 nan 0.000 0.515 163 L N 2.798 124.036 121.223 0.025 0.000 2.567 163 L HA 0.135 4.473 4.340 -0.004 0.000 0.225 163 L C 2.271 179.138 176.870 -0.005 0.000 1.119 163 L CA 0.077 54.897 54.840 -0.034 0.000 0.871 163 L CB 0.040 42.013 42.059 -0.144 0.000 1.036 163 L HN 0.274 nan 8.230 nan 0.000 0.459 164 K N 0.274 120.638 120.400 -0.060 0.000 2.076 164 K HA -0.108 4.209 4.320 -0.004 0.000 0.204 164 K C 1.425 177.922 176.600 -0.171 0.000 1.051 164 K CA 1.351 57.521 56.287 -0.195 0.000 0.949 164 K CB 0.152 32.412 32.500 -0.400 0.000 0.726 164 K HN 0.187 nan 8.250 nan 0.000 0.443 165 Y N -0.199 120.160 120.300 0.099 0.000 2.444 165 Y HA 0.288 4.836 4.550 -0.004 0.000 0.249 165 Y C 0.882 176.749 175.900 -0.055 0.000 1.134 165 Y CA -0.203 57.940 58.100 0.071 0.000 1.261 165 Y CB 0.683 39.179 38.460 0.060 0.000 1.143 165 Y HN -0.001 nan 8.280 nan 0.000 0.523 166 G N 1.844 110.639 108.800 -0.009 0.000 2.494 166 G HA2 0.117 4.075 3.960 -0.004 0.000 0.297 166 G HA3 0.117 4.075 3.960 -0.004 0.000 0.297 166 G C 0.984 175.602 174.900 -0.471 0.000 0.971 166 G CA -0.510 44.524 45.100 -0.110 0.000 1.378 166 G HN 0.494 nan 8.290 nan 0.000 0.456 167 R N 1.386 121.723 120.500 -0.271 0.000 2.193 167 R HA -0.127 4.210 4.340 -0.004 0.000 0.229 167 R C 2.154 178.395 176.300 -0.098 0.000 1.110 167 R CA 1.618 57.553 56.100 -0.274 0.000 0.988 167 R CB -0.861 29.437 30.300 -0.003 0.000 0.871 167 R HN 0.518 nan 8.270 nan 0.000 0.458 168 T N 0.244 114.811 114.554 0.022 0.000 2.708 168 T HA -0.129 4.219 4.350 -0.004 0.000 0.266 168 T C 2.176 176.867 174.700 -0.015 0.000 1.037 168 T CA 1.567 63.731 62.100 0.108 0.000 1.146 168 T CB -0.650 68.367 68.868 0.248 0.000 0.865 168 T HN 0.233 nan 8.240 nan 0.000 0.435 169 V N -0.271 119.597 119.914 -0.076 0.000 2.548 169 V HA -0.052 4.066 4.120 -0.004 0.000 0.249 169 V C 2.395 178.475 176.094 -0.024 0.000 1.055 169 V CA 1.527 63.757 62.300 -0.116 0.000 1.065 169 V CB -1.562 30.218 31.823 -0.072 0.000 0.681 169 V HN 0.635 nan 8.190 nan 0.000 0.462 170 H N 1.086 120.102 119.070 -0.090 0.000 2.265 170 H HA -0.145 4.409 4.556 -0.004 0.000 0.295 170 H C 2.756 178.050 175.328 -0.057 0.000 1.084 170 H CA 1.648 57.638 56.048 -0.096 0.000 1.261 170 H CB -0.223 29.542 29.762 0.006 0.000 1.360 170 H HN 0.449 nan 8.280 nan 0.000 0.487 171 S N 0.640 116.424 115.700 0.140 0.000 2.359 171 S HA -0.149 4.318 4.470 -0.004 0.000 0.224 171 S C 2.146 176.774 174.600 0.046 0.000 1.035 171 S CA 1.222 59.481 58.200 0.098 0.000 1.018 171 S CB -0.312 62.955 63.200 0.113 0.000 0.876 171 S HN 0.182 nan 8.310 nan 0.000 0.448 172 L N 1.385 122.600 121.223 -0.013 0.000 2.156 172 L HA -0.020 4.317 4.340 -0.004 0.000 0.208 172 L C 2.186 179.053 176.870 -0.006 0.000 1.095 172 L CA 1.744 56.560 54.840 -0.040 0.000 0.770 172 L CB -1.156 40.777 42.059 -0.210 0.000 0.914 172 L HN 0.194 nan 8.230 nan 0.000 0.439 173 T N -0.664 113.842 114.554 -0.079 0.000 2.737 173 T HA -0.188 4.160 4.350 -0.004 0.000 0.265 173 T C 1.765 176.411 174.700 -0.091 0.000 1.038 173 T CA 1.736 63.719 62.100 -0.196 0.000 1.144 173 T CB -0.155 68.494 68.868 -0.365 0.000 0.866 173 T HN 0.475 nan 8.240 nan 0.000 0.434 174 Q N 0.417 120.195 119.800 -0.036 0.000 2.291 174 Q HA 0.123 4.461 4.340 -0.004 0.000 0.205 174 Q C 2.515 178.563 176.000 0.080 0.000 0.970 174 Q CA 0.982 56.794 55.803 0.015 0.000 0.876 174 Q CB -0.177 28.581 28.738 0.033 0.000 0.935 174 Q HN 0.526 nan 8.270 nan 0.000 0.455 175 A N 0.707 123.596 122.820 0.116 0.000 1.874 175 A HA -0.061 4.257 4.320 -0.004 0.000 0.214 175 A C 1.929 179.712 177.584 0.332 0.000 1.189 175 A CA 0.762 52.916 52.037 0.196 0.000 0.615 175 A CB -0.423 18.690 19.000 0.189 0.000 0.830 175 A HN 0.277 nan 8.150 nan 0.000 0.443 176 L N -0.523 120.902 121.223 0.337 0.000 2.376 176 L HA -0.050 4.288 4.340 -0.004 0.000 0.219 176 L C 2.720 179.851 176.870 0.435 0.000 1.133 176 L CA 0.622 55.725 54.840 0.438 0.000 0.816 176 L CB -0.251 42.056 42.059 0.413 0.000 0.933 176 L HN 0.426 nan 8.230 nan 0.000 0.449 177 A N -0.248 122.766 122.820 0.323 0.000 2.119 177 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 177 A C 2.163 179.831 177.584 0.140 0.000 1.152 177 A CA 0.854 53.038 52.037 0.245 0.000 0.708 177 A CB -0.167 18.914 19.000 0.134 0.000 0.805 177 A HN 0.288 nan 8.150 nan 0.000 0.460 178 K N -1.368 119.093 120.400 0.100 0.000 2.418 178 K HA 0.148 4.466 4.320 -0.004 0.000 0.195 178 K C -0.520 175.918 176.600 -0.271 0.000 1.035 178 K CA 0.194 56.420 56.287 -0.103 0.000 1.003 178 K CB 0.019 32.403 32.500 -0.194 0.000 0.793 178 K HN 0.496 nan 8.250 nan 0.000 0.494 179 F N 0.851 120.832 119.950 0.051 0.000 2.461 179 F HA 0.222 4.747 4.527 -0.004 0.000 0.337 179 F C 0.599 176.409 175.800 0.016 0.000 1.079 179 F CA -0.979 57.037 58.000 0.027 0.000 1.032 179 F CB 0.831 39.842 39.000 0.018 0.000 1.327 179 F HN -0.146 nan 8.300 nan 0.000 0.491 180 D N -0.752 119.763 120.400 0.192 0.000 2.340 180 D HA 0.378 5.016 4.640 -0.004 0.000 0.240 180 D C 0.396 176.716 176.300 0.032 0.000 1.001 180 D CA -0.226 53.823 54.000 0.082 0.000 0.888 180 D CB 1.752 42.582 40.800 0.049 0.000 1.310 180 D HN 0.785 nan 8.370 nan 0.000 0.474 181 G N 1.356 110.150 108.800 -0.009 0.000 2.249 181 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.273 181 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.273 181 G C 0.044 174.851 174.900 -0.156 0.000 1.036 181 G CA -0.112 44.948 45.100 -0.068 0.000 0.824 181 G HN 0.438 nan 8.290 nan 0.000 0.504 182 N N -0.166 118.432 118.700 -0.169 0.000 2.529 182 N HA 0.567 5.305 4.740 -0.004 0.000 0.278 182 N C 0.347 175.536 175.510 -0.534 0.000 1.146 182 N CA -0.279 52.551 53.050 -0.367 0.000 0.980 182 N CB 1.223 39.527 38.487 -0.306 0.000 1.124 182 N HN 0.623 nan 8.380 nan 0.000 0.458 183 R N 1.780 121.813 120.500 -0.778 0.000 2.513 183 R HA 0.423 4.760 4.340 -0.004 0.000 0.301 183 R C -1.532 174.171 176.300 -0.996 0.000 0.968 183 R CA -0.433 55.200 56.100 -0.778 0.000 0.872 183 R CB 0.465 30.317 30.300 -0.747 0.000 1.177 183 R HN 0.349 nan 8.270 nan 0.000 0.444 184 F N 4.385 124.026 119.950 -0.516 0.000 2.420 184 F HA 0.436 4.961 4.527 -0.003 0.000 0.342 184 F C -0.699 174.589 175.800 -0.853 0.000 1.113 184 F CA -0.550 57.078 58.000 -0.621 0.000 1.059 184 F CB 1.335 39.930 39.000 -0.674 0.000 1.128 184 F HN 0.427 nan 8.300 nan 0.000 0.475 185 Y N 3.128 123.327 120.300 -0.168 0.000 2.338 185 Y HA 0.455 5.002 4.550 -0.004 0.000 0.333 185 Y C -0.917 174.999 175.900 0.027 0.000 0.968 185 Y CA -1.274 56.776 58.100 -0.084 0.000 1.123 185 Y CB 1.128 39.452 38.460 -0.226 0.000 1.165 185 Y HN 0.408 nan 8.280 nan 0.000 0.452 186 F N 4.640 124.822 119.950 0.387 0.000 2.375 186 F HA 0.544 5.069 4.527 -0.003 0.000 0.361 186 F C -0.181 175.713 175.800 0.157 0.000 1.117 186 F CA -0.841 57.288 58.000 0.214 0.000 1.037 186 F CB 0.996 40.090 39.000 0.157 0.000 1.192 186 F HN 0.281 nan 8.300 nan 0.000 0.452 187 I N 4.143 124.823 120.570 0.182 0.000 2.388 187 I HA 0.620 4.788 4.170 -0.004 0.000 0.281 187 I C -0.268 175.674 176.117 -0.293 0.000 1.046 187 I CA -0.233 60.984 61.300 -0.138 0.000 1.187 187 I CB 0.797 38.582 38.000 -0.358 0.000 1.351 187 I HN 0.634 nan 8.210 nan 0.000 0.472 188 A N 7.612 130.406 122.820 -0.044 0.000 2.587 188 A HA 0.887 5.205 4.320 -0.004 0.000 0.293 188 A C -2.827 174.965 177.584 0.346 0.000 1.087 188 A CA -1.356 50.789 52.037 0.181 0.000 0.692 188 A CB 1.527 20.593 19.000 0.110 0.000 1.291 188 A HN 0.339 nan 8.150 nan 0.000 0.407 189 P HA 0.112 nan 4.420 nan 0.000 0.269 189 P C -0.320 177.077 177.300 0.161 0.000 1.215 189 P CA 0.079 63.330 63.100 0.252 0.000 0.780 189 P CB 0.666 32.472 31.700 0.177 0.000 0.898 190 D N 1.372 121.845 120.400 0.122 0.000 2.264 190 D HA -0.089 4.549 4.640 -0.004 0.000 0.208 190 D C 1.755 178.088 176.300 0.054 0.000 0.966 190 D CA 1.224 55.273 54.000 0.082 0.000 0.864 190 D CB -0.020 40.822 40.800 0.072 0.000 0.933 190 D HN 0.425 nan 8.370 nan 0.000 0.499 191 A N 0.496 123.354 122.820 0.064 0.000 2.016 191 A HA -0.001 4.317 4.320 -0.004 0.000 0.217 191 A C 1.756 179.356 177.584 0.027 0.000 1.162 191 A CA 0.480 52.546 52.037 0.047 0.000 0.662 191 A CB -0.164 18.876 19.000 0.067 0.000 0.812 191 A HN 0.180 nan 8.150 nan 0.000 0.450 192 L N 0.251 121.503 121.223 0.048 0.000 3.073 192 L HA 0.425 4.762 4.340 -0.004 0.000 0.242 192 L C 0.611 177.471 176.870 -0.017 0.000 1.317 192 L CA -0.528 54.323 54.840 0.018 0.000 1.081 192 L CB -0.055 42.069 42.059 0.109 0.000 1.456 192 L HN 0.298 nan 8.230 nan 0.000 0.525 193 A N 0.556 123.346 122.820 -0.049 0.000 2.287 193 A HA 0.490 4.808 4.320 -0.004 0.000 0.273 193 A C 0.062 177.525 177.584 -0.200 0.000 1.091 193 A CA -0.522 51.464 52.037 -0.086 0.000 0.817 193 A CB 0.505 19.470 19.000 -0.057 0.000 1.069 193 A HN 0.377 nan 8.150 nan 0.000 0.492 194 M N 1.727 121.137 119.600 -0.316 0.000 2.269 194 M HA 0.272 4.750 4.480 -0.004 0.000 0.350 194 M C -2.226 173.771 176.300 -0.505 0.000 1.429 194 M CA -1.101 53.893 55.300 -0.510 0.000 1.063 194 M CB -0.211 31.844 32.600 -0.907 0.000 1.841 194 M HN 0.323 nan 8.290 nan 0.000 0.455 195 P HA -0.068 nan 4.420 nan 0.000 0.266 195 P C -0.063 176.889 177.300 -0.579 0.000 1.186 195 P CA 0.183 62.931 63.100 -0.587 0.000 0.767 195 P CB 0.508 31.683 31.700 -0.876 0.000 0.820 196 E N 2.859 122.857 120.200 -0.338 0.000 2.038 196 E HA -0.248 4.100 4.350 -0.004 0.000 0.195 196 E C 1.684 178.143 176.600 -0.235 0.000 1.000 196 E CA 1.828 58.091 56.400 -0.228 0.000 0.803 196 E CB -1.137 28.513 29.700 -0.083 0.000 0.750 196 E HN 0.621 nan 8.360 nan 0.000 0.448 197 Y N -0.372 119.819 120.300 -0.182 0.000 2.283 197 Y HA -0.165 4.383 4.550 -0.003 0.000 0.285 197 Y C 1.742 177.523 175.900 -0.198 0.000 1.176 197 Y CA 1.108 59.109 58.100 -0.165 0.000 1.229 197 Y CB -0.459 37.909 38.460 -0.153 0.000 0.975 197 Y HN 0.058 nan 8.280 nan 0.000 0.537 198 I N 0.264 120.438 120.570 -0.660 0.000 2.480 198 I HA -0.132 4.035 4.170 -0.004 0.000 0.251 198 I C 2.354 178.200 176.117 -0.452 0.000 1.124 198 I CA 0.775 61.730 61.300 -0.574 0.000 1.444 198 I CB -0.841 36.674 38.000 -0.809 0.000 1.098 198 I HN 0.385 nan 8.210 nan 0.000 0.428 199 L N 0.304 121.224 121.223 -0.505 0.000 2.072 199 L HA -0.183 4.155 4.340 -0.004 0.000 0.205 199 L C 2.169 178.924 176.870 -0.192 0.000 1.079 199 L CA 1.127 55.636 54.840 -0.552 0.000 0.752 199 L CB -0.661 40.965 42.059 -0.723 0.000 0.906 199 L HN 0.147 nan 8.230 nan 0.000 0.436 200 D N 0.046 120.384 120.400 -0.103 0.000 2.172 200 D HA -0.274 4.364 4.640 -0.004 0.000 0.196 200 D C 2.111 178.419 176.300 0.013 0.000 0.999 200 D CA 1.600 55.598 54.000 -0.003 0.000 0.856 200 D CB -0.094 40.707 40.800 0.001 0.000 0.934 200 D HN 0.325 nan 8.370 nan 0.000 0.453 201 M N -0.524 119.062 119.600 -0.024 0.000 2.334 201 M HA -0.042 4.436 4.480 -0.004 0.000 0.266 201 M C 1.772 178.083 176.300 0.018 0.000 1.082 201 M CA 0.799 56.097 55.300 -0.003 0.000 1.141 201 M CB 0.098 32.688 32.600 -0.017 0.000 1.380 201 M HN -0.027 nan 8.290 nan 0.000 0.440 202 L N 0.660 121.880 121.223 -0.005 0.000 2.017 202 L HA -0.231 4.107 4.340 -0.004 0.000 0.208 202 L C 2.057 179.047 176.870 0.200 0.000 1.073 202 L CA 1.394 56.285 54.840 0.085 0.000 0.745 202 L CB -0.950 41.096 42.059 -0.022 0.000 0.894 202 L HN 0.318 nan 8.230 nan 0.000 0.432 203 D N 0.196 120.732 120.400 0.227 0.000 2.095 203 D HA -0.202 4.436 4.640 -0.004 0.000 0.192 203 D C 2.057 178.430 176.300 0.122 0.000 0.990 203 D CA 1.406 55.539 54.000 0.221 0.000 0.836 203 D CB -0.238 40.690 40.800 0.214 0.000 0.979 203 D HN 0.333 nan 8.370 nan 0.000 0.447 204 E N 0.630 120.882 120.200 0.087 0.000 2.049 204 E HA -0.187 4.160 4.350 -0.004 0.000 0.198 204 E C 1.796 178.429 176.600 0.054 0.000 1.007 204 E CA 0.960 57.394 56.400 0.057 0.000 0.809 204 E CB -0.159 29.566 29.700 0.041 0.000 0.749 204 E HN 0.296 nan 8.360 nan 0.000 0.450 205 K N -0.038 120.398 120.400 0.060 0.000 2.574 205 K HA -0.016 4.302 4.320 -0.004 0.000 0.193 205 K C 1.011 177.651 176.600 0.066 0.000 1.035 205 K CA 0.554 56.875 56.287 0.056 0.000 0.982 205 K CB -0.005 32.530 32.500 0.058 0.000 0.795 205 K HN 0.325 nan 8.250 nan 0.000 0.491 206 G N 2.422 111.268 108.800 0.077 0.000 2.225 206 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.267 206 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.267 206 G C 0.186 175.138 174.900 0.087 0.000 1.024 206 G CA 0.143 45.286 45.100 0.072 0.000 0.784 206 G HN 0.330 nan 8.290 nan 0.000 0.507 207 I N 0.340 120.994 120.570 0.140 0.000 2.519 207 I HA 0.517 4.685 4.170 -0.004 0.000 0.287 207 I C 0.950 177.205 176.117 0.230 0.000 1.047 207 I CA -0.324 61.080 61.300 0.174 0.000 1.381 207 I CB 1.350 39.496 38.000 0.243 0.000 1.417 207 I HN 0.240 nan 8.210 nan 0.000 0.540 208 A N 8.005 130.896 122.820 0.119 0.000 2.320 208 A HA 0.590 4.907 4.320 -0.004 0.000 0.287 208 A C -0.697 176.921 177.584 0.057 0.000 1.181 208 A CA -0.410 51.626 52.037 -0.002 0.000 0.831 208 A CB 0.354 19.287 19.000 -0.112 0.000 1.102 208 A HN 0.851 nan 8.150 nan 0.000 0.513 209 W N 1.055 122.273 121.300 -0.138 0.000 3.083 209 W HA 0.730 5.388 4.660 -0.003 0.000 0.333 209 W C -1.083 175.337 176.519 -0.165 0.000 1.217 209 W CA -0.742 56.440 57.345 -0.272 0.000 1.170 209 W CB 0.857 30.141 29.460 -0.294 0.000 1.437 209 W HN 0.854 nan 8.180 nan 0.000 0.557 210 S N 1.367 117.076 115.700 0.016 0.000 2.556 210 S HA 0.743 5.211 4.470 -0.004 0.000 0.271 210 S C -1.057 173.713 174.600 0.284 0.000 1.135 210 S CA -1.050 57.171 58.200 0.036 0.000 0.858 210 S CB 2.247 65.511 63.200 0.108 0.000 1.114 210 S HN 0.481 nan 8.310 nan 0.000 0.468 211 L N 2.649 123.933 121.223 0.101 0.000 2.309 211 L HA 0.615 4.953 4.340 -0.004 0.000 0.282 211 L C -0.051 176.723 176.870 -0.160 0.000 1.036 211 L CA -0.636 54.326 54.840 0.204 0.000 0.806 211 L CB 0.839 43.034 42.059 0.226 0.000 1.220 211 L HN 0.693 nan 8.230 nan 0.000 0.429 212 H N 0.824 119.978 119.070 0.139 0.000 2.834 212 H HA 0.323 4.876 4.556 -0.004 0.000 0.369 212 H C -0.402 174.970 175.328 0.074 0.000 1.174 212 H CA -0.768 55.333 56.048 0.088 0.000 1.165 212 H CB 2.310 32.107 29.762 0.058 0.000 1.820 212 H HN 0.505 nan 8.280 nan 0.000 0.558 213 S N 0.505 116.319 115.700 0.190 0.000 2.578 213 S HA 0.090 4.558 4.470 -0.004 0.000 0.231 213 S C 0.304 175.077 174.600 0.287 0.000 0.994 213 S CA -0.231 58.104 58.200 0.225 0.000 0.956 213 S CB 0.223 63.535 63.200 0.187 0.000 0.870 213 S HN 0.643 nan 8.310 nan 0.000 0.494 214 S N -0.373 115.443 115.700 0.193 0.000 2.547 214 S HA 0.544 5.011 4.470 -0.004 0.000 0.270 214 S C 0.424 175.070 174.600 0.076 0.000 1.150 214 S CA -0.815 57.504 58.200 0.198 0.000 0.850 214 S CB 0.374 63.675 63.200 0.169 0.000 1.118 214 S HN 0.056 nan 8.310 nan 0.000 0.461 215 I N 1.143 121.764 120.570 0.085 0.000 2.394 215 I HA -0.125 4.043 4.170 -0.004 0.000 0.251 215 I C 2.257 178.362 176.117 -0.020 0.000 1.136 215 I CA 1.344 62.647 61.300 0.006 0.000 1.425 215 I CB -0.306 37.728 38.000 0.056 0.000 1.079 215 I HN 0.790 nan 8.210 nan 0.000 0.425 216 E N 0.799 121.016 120.200 0.029 0.000 2.418 216 E HA -0.195 4.153 4.350 -0.004 0.000 0.197 216 E C 1.503 178.092 176.600 -0.019 0.000 1.026 216 E CA 0.700 57.108 56.400 0.013 0.000 0.862 216 E CB 0.029 29.771 29.700 0.070 0.000 0.799 216 E HN 0.611 nan 8.360 nan 0.000 0.518 217 E N 0.112 120.306 120.200 -0.010 0.000 2.502 217 E HA -0.052 4.296 4.350 -0.004 0.000 0.194 217 E C 1.483 178.004 176.600 -0.132 0.000 1.062 217 E CA 0.754 57.149 56.400 -0.008 0.000 0.867 217 E CB 0.439 30.197 29.700 0.097 0.000 0.888 217 E HN 0.261 nan 8.360 nan 0.000 0.510 218 V N -3.177 116.584 119.914 -0.255 0.000 3.451 218 V HA 0.189 4.307 4.120 -0.004 0.000 0.288 218 V C 1.748 177.613 176.094 -0.381 0.000 1.502 218 V CA -0.021 61.990 62.300 -0.482 0.000 1.026 218 V CB 0.659 31.986 31.823 -0.827 0.000 0.840 218 V HN 0.063 nan 8.190 nan 0.000 0.437 219 M N 3.290 122.741 119.600 -0.248 0.000 2.073 219 M HA 0.004 4.481 4.480 -0.004 0.000 0.258 219 M C 2.107 178.265 176.300 -0.236 0.000 1.070 219 M CA 2.927 58.100 55.300 -0.211 0.000 1.103 219 M CB -0.976 31.530 32.600 -0.156 0.000 1.321 219 M HN 0.475 nan 8.290 nan 0.000 0.405 220 A N -0.202 122.478 122.820 -0.234 0.000 2.070 220 A HA -0.167 4.151 4.320 -0.004 0.000 0.220 220 A C 1.822 179.266 177.584 -0.233 0.000 1.159 220 A CA 1.834 53.740 52.037 -0.219 0.000 0.656 220 A CB -1.031 17.855 19.000 -0.190 0.000 0.800 220 A HN 0.811 nan 8.150 nan 0.000 0.453 221 E N -0.115 119.910 120.200 -0.292 0.000 2.538 221 E HA 0.264 4.612 4.350 -0.004 0.000 0.207 221 E C 0.059 176.451 176.600 -0.346 0.000 1.002 221 E CA 0.131 56.317 56.400 -0.357 0.000 0.952 221 E CB -0.153 29.295 29.700 -0.420 0.000 1.031 221 E HN 0.393 nan 8.360 nan 0.000 0.476 222 V N -1.404 118.360 119.914 -0.250 0.000 2.612 222 V HA 0.314 4.432 4.120 -0.004 0.000 0.301 222 V C 0.173 176.218 176.094 -0.082 0.000 1.046 222 V CA -0.641 61.590 62.300 -0.115 0.000 0.946 222 V CB 1.988 33.741 31.823 -0.116 0.000 1.003 222 V HN -0.088 nan 8.190 nan 0.000 0.459 223 D N 2.160 122.558 120.400 -0.004 0.000 2.259 223 D HA 0.243 4.880 4.640 -0.004 0.000 0.216 223 D C 0.257 176.546 176.300 -0.019 0.000 0.961 223 D CA 1.186 55.174 54.000 -0.019 0.000 0.878 223 D CB 0.648 41.453 40.800 0.008 0.000 1.009 223 D HN 0.400 nan 8.370 nan 0.000 0.490 224 I N 1.726 122.308 120.570 0.022 0.000 2.466 224 I HA 0.204 4.372 4.170 -0.004 0.000 0.289 224 I C -0.799 175.375 176.117 0.096 0.000 1.026 224 I CA -0.877 60.461 61.300 0.062 0.000 1.078 224 I CB 2.225 40.281 38.000 0.093 0.000 1.249 224 I HN -0.162 nan 8.210 nan 0.000 0.429 225 L N 8.351 129.632 121.223 0.097 0.000 2.283 225 L HA 0.356 4.694 4.340 -0.004 0.000 0.281 225 L C -1.181 175.788 176.870 0.166 0.000 1.033 225 L CA -0.448 54.455 54.840 0.105 0.000 0.848 225 L CB 0.549 42.636 42.059 0.046 0.000 1.226 225 L HN 0.413 nan 8.230 nan 0.000 0.429 226 Y N 6.212 126.558 120.300 0.076 0.000 2.594 226 Y HA 0.447 4.994 4.550 -0.004 0.000 0.342 226 Y C -0.119 175.783 175.900 0.003 0.000 1.010 226 Y CA -0.774 57.365 58.100 0.065 0.000 1.270 226 Y CB 0.386 38.901 38.460 0.091 0.000 1.125 226 Y HN 0.483 nan 8.280 nan 0.000 0.513 227 M N 4.102 123.580 119.600 -0.204 0.000 2.247 227 M HA 0.336 4.814 4.480 -0.004 0.000 0.326 227 M C 0.338 176.246 176.300 -0.654 0.000 1.134 227 M CA -0.074 55.074 55.300 -0.253 0.000 1.136 227 M CB 1.033 33.559 32.600 -0.124 0.000 1.454 227 M HN 0.659 nan 8.290 nan 0.000 0.467 228 T N -0.648 113.662 114.554 -0.407 0.000 2.841 228 T HA 0.618 4.966 4.350 -0.004 0.000 0.296 228 T C -0.750 173.887 174.700 -0.105 0.000 1.166 228 T CA -1.133 60.715 62.100 -0.420 0.000 1.007 228 T CB 2.750 71.569 68.868 -0.083 0.000 1.253 228 T HN 0.761 nan 8.240 nan 0.000 0.511 229 R N 0.839 121.368 120.500 0.049 0.000 2.486 229 R HA 0.639 4.977 4.340 -0.004 0.000 0.286 229 R C -0.783 175.589 176.300 0.119 0.000 0.999 229 R CA -0.707 55.484 56.100 0.151 0.000 0.993 229 R CB 1.305 31.720 30.300 0.192 0.000 1.084 229 R HN 0.611 nan 8.270 nan 0.000 0.487 230 V N 5.096 125.079 119.914 0.114 0.000 2.479 230 V HA -0.009 4.109 4.120 -0.004 0.000 0.281 230 V C 0.415 176.568 176.094 0.099 0.000 1.031 230 V CA 0.049 62.421 62.300 0.120 0.000 1.038 230 V CB 1.279 33.167 31.823 0.108 0.000 0.981 230 V HN 0.717 nan 8.190 nan 0.000 0.478 231 Q N 4.694 124.562 119.800 0.114 0.000 3.107 231 Q HA -0.024 4.313 4.340 -0.004 0.000 0.268 231 Q C 1.488 177.475 176.000 -0.021 0.000 1.382 231 Q CA 0.079 55.914 55.803 0.053 0.000 0.927 231 Q CB -0.275 28.508 28.738 0.076 0.000 1.755 231 Q HN 0.730 nan 8.270 nan 0.000 0.545 232 K N 1.963 122.368 120.400 0.008 0.000 2.127 232 K HA -0.197 4.121 4.320 -0.004 0.000 0.208 232 K C 1.258 177.841 176.600 -0.030 0.000 1.047 232 K CA 1.609 57.892 56.287 -0.007 0.000 0.927 232 K CB 0.391 32.881 32.500 -0.017 0.000 0.716 232 K HN 0.312 nan 8.250 nan 0.000 0.450 233 E N 0.103 120.277 120.200 -0.043 0.000 2.476 233 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 233 E C 0.998 177.536 176.600 -0.104 0.000 1.064 233 E CA 0.254 56.626 56.400 -0.046 0.000 0.866 233 E CB 0.281 29.964 29.700 -0.028 0.000 0.952 233 E HN 0.308 nan 8.360 nan 0.000 0.492 234 R N 0.367 120.731 120.500 -0.227 0.000 2.279 234 R HA 0.320 4.658 4.340 -0.004 0.000 0.195 234 R C 1.035 176.959 176.300 -0.625 0.000 0.905 234 R CA -0.144 55.669 56.100 -0.480 0.000 1.044 234 R CB 0.299 30.175 30.300 -0.708 0.000 1.056 234 R HN 0.153 nan 8.270 nan 0.000 0.535 235 L N 2.512 123.489 121.223 -0.410 0.000 2.492 235 L HA -0.043 4.295 4.340 -0.004 0.000 0.280 235 L C 0.380 177.231 176.870 -0.032 0.000 1.240 235 L CA 0.143 54.916 54.840 -0.113 0.000 0.831 235 L CB -0.006 42.153 42.059 0.167 0.000 1.100 235 L HN 0.172 nan 8.230 nan 0.000 0.505 236 D N 0.886 121.247 120.400 -0.065 0.000 2.326 236 D HA 0.315 4.953 4.640 -0.004 0.000 0.248 236 D C -1.911 174.049 176.300 -0.567 0.000 1.001 236 D CA -1.786 52.103 54.000 -0.184 0.000 0.961 236 D CB 1.252 41.997 40.800 -0.092 0.000 1.183 236 D HN 0.177 nan 8.370 nan 0.000 0.502 237 P HA -0.328 nan 4.420 nan 0.000 0.218 237 P C 1.384 178.311 177.300 -0.621 0.000 1.154 237 P CA 1.993 64.393 63.100 -1.167 0.000 0.872 237 P CB -0.226 31.197 31.700 -0.462 0.000 0.790 238 S N -0.009 115.505 115.700 -0.310 0.000 2.423 238 S HA -0.203 4.264 4.470 -0.004 0.000 0.238 238 S C 1.563 176.107 174.600 -0.094 0.000 1.028 238 S CA 1.445 59.560 58.200 -0.141 0.000 1.000 238 S CB -1.165 61.989 63.200 -0.076 0.000 0.797 238 S HN 0.340 nan 8.310 nan 0.000 0.487 239 E N -0.504 119.626 120.200 -0.116 0.000 2.465 239 E HA 0.231 4.578 4.350 -0.004 0.000 0.195 239 E C 0.477 177.172 176.600 0.159 0.000 1.028 239 E CA -0.256 56.166 56.400 0.036 0.000 0.899 239 E CB -0.096 29.672 29.700 0.114 0.000 1.032 239 E HN 0.726 nan 8.360 nan 0.000 0.468 240 Y N 0.172 120.493 120.300 0.036 0.000 2.651 240 Y HA -0.165 4.383 4.550 -0.004 0.000 0.296 240 Y C 2.330 178.244 175.900 0.023 0.000 1.150 240 Y CA -0.107 58.008 58.100 0.025 0.000 1.348 240 Y CB 0.041 38.511 38.460 0.016 0.000 0.983 240 Y HN 0.218 nan 8.280 nan 0.000 0.555 241 A N 0.731 123.658 122.820 0.178 0.000 1.930 241 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 241 A C 1.703 179.336 177.584 0.081 0.000 1.175 241 A CA 1.320 53.419 52.037 0.103 0.000 0.627 241 A CB -0.391 18.653 19.000 0.074 0.000 0.815 241 A HN 0.405 nan 8.150 nan 0.000 0.443 242 N N 0.293 119.056 118.700 0.104 0.000 2.370 242 N HA 0.041 4.779 4.740 -0.004 0.000 0.198 242 N C 1.232 176.796 175.510 0.091 0.000 1.156 242 N CA 0.516 53.622 53.050 0.093 0.000 0.839 242 N CB 0.358 38.917 38.487 0.120 0.000 0.989 242 N HN 0.289 nan 8.380 nan 0.000 0.468 243 V N 0.852 120.813 119.914 0.078 0.000 2.407 243 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 243 V C 0.959 177.065 176.094 0.021 0.000 1.055 243 V CA 1.436 63.759 62.300 0.038 0.000 1.049 243 V CB -0.259 31.546 31.823 -0.030 0.000 0.662 243 V HN 0.253 nan 8.190 nan 0.000 0.455 244 K N 0.989 121.395 120.400 0.011 0.000 2.249 244 K HA 0.547 4.865 4.320 -0.004 0.000 0.280 244 K C 0.123 176.720 176.600 -0.004 0.000 1.033 244 K CA -0.067 56.220 56.287 -0.001 0.000 0.946 244 K CB 1.127 33.619 32.500 -0.013 0.000 1.005 244 K HN 0.296 nan 8.250 nan 0.000 0.469 245 A N 2.673 125.497 122.820 0.007 0.000 2.545 245 A HA -0.088 4.230 4.320 -0.004 0.000 0.253 245 A C 1.027 178.564 177.584 -0.077 0.000 1.074 245 A CA 0.187 52.232 52.037 0.013 0.000 0.760 245 A CB 0.145 19.177 19.000 0.052 0.000 1.005 245 A HN 0.946 nan 8.150 nan 0.000 0.506 246 Q N 1.533 121.217 119.800 -0.194 0.000 2.269 246 Q HA 0.121 4.458 4.340 -0.004 0.000 0.201 246 Q C -0.887 174.666 176.000 -0.745 0.000 0.946 246 Q CA 0.852 56.329 55.803 -0.542 0.000 0.877 246 Q CB 0.148 28.409 28.738 -0.796 0.000 0.963 246 Q HN 0.782 nan 8.270 nan 0.000 0.472 247 F N 0.483 120.467 119.950 0.056 0.000 2.403 247 F HA 0.422 4.947 4.527 -0.003 0.000 0.355 247 F C -0.811 175.019 175.800 0.050 0.000 1.119 247 F CA -1.092 56.942 58.000 0.057 0.000 1.007 247 F CB 1.423 40.463 39.000 0.067 0.000 1.194 247 F HN -0.328 nan 8.300 nan 0.000 0.443 248 V N 4.618 124.630 119.914 0.163 0.000 2.513 248 V HA 0.460 4.577 4.120 -0.004 0.000 0.299 248 V C -0.568 175.595 176.094 0.116 0.000 1.035 248 V CA -0.827 61.541 62.300 0.113 0.000 0.889 248 V CB 2.123 33.983 31.823 0.063 0.000 0.988 248 V HN 0.596 nan 8.190 nan 0.000 0.440 249 L N 6.036 127.321 121.223 0.103 0.000 2.307 249 L HA 0.684 5.022 4.340 -0.004 0.000 0.284 249 L C -0.061 176.862 176.870 0.089 0.000 1.023 249 L CA 0.075 54.975 54.840 0.100 0.000 0.810 249 L CB 1.016 43.137 42.059 0.105 0.000 1.231 249 L HN 0.630 nan 8.230 nan 0.000 0.423 250 R N 3.566 124.119 120.500 0.088 0.000 2.854 250 R HA 0.601 4.939 4.340 -0.004 0.000 0.271 250 R C 0.730 177.087 176.300 0.094 0.000 0.996 250 R CA -0.322 55.826 56.100 0.080 0.000 0.961 250 R CB 1.479 31.816 30.300 0.062 0.000 1.182 250 R HN 0.782 nan 8.270 nan 0.000 0.479 251 A N 1.099 123.975 122.820 0.094 0.000 1.986 251 A HA -0.248 4.070 4.320 -0.004 0.000 0.220 251 A C 2.115 179.762 177.584 0.105 0.000 1.171 251 A CA 2.393 54.493 52.037 0.105 0.000 0.640 251 A CB -0.705 18.349 19.000 0.090 0.000 0.811 251 A HN 0.853 nan 8.150 nan 0.000 0.451 252 S N 0.465 116.212 115.700 0.078 0.000 2.382 252 S HA -0.196 4.272 4.470 -0.004 0.000 0.228 252 S C 1.217 175.877 174.600 0.100 0.000 1.027 252 S CA 1.506 59.739 58.200 0.056 0.000 0.991 252 S CB -0.566 62.639 63.200 0.010 0.000 0.823 252 S HN 0.559 nan 8.310 nan 0.000 0.469 253 D N 1.706 122.184 120.400 0.129 0.000 2.348 253 D HA 0.081 4.719 4.640 -0.004 0.000 0.216 253 D C 1.064 177.494 176.300 0.216 0.000 0.970 253 D CA 0.470 54.591 54.000 0.201 0.000 0.889 253 D CB -0.347 40.529 40.800 0.128 0.000 0.912 253 D HN 0.457 nan 8.370 nan 0.000 0.524 254 L N 1.202 122.525 121.223 0.166 0.000 2.779 254 L HA 0.112 4.450 4.340 -0.004 0.000 0.239 254 L C 1.584 178.537 176.870 0.139 0.000 1.245 254 L CA -0.050 54.854 54.840 0.107 0.000 1.064 254 L CB -0.723 41.440 42.059 0.173 0.000 1.350 254 L HN 0.190 nan 8.230 nan 0.000 0.455 255 H N -2.863 116.220 119.070 0.022 0.000 2.431 255 H HA 0.053 4.607 4.556 -0.003 0.000 0.295 255 H C 1.575 176.906 175.328 0.005 0.000 1.038 255 H CA 0.492 56.553 56.048 0.022 0.000 1.360 255 H CB 0.132 29.904 29.762 0.018 0.000 1.433 255 H HN 0.201 nan 8.280 nan 0.000 0.536 256 N N 0.878 119.238 118.700 -0.566 0.000 2.270 256 N HA 0.223 4.961 4.740 -0.004 0.000 0.198 256 N C -0.230 175.134 175.510 -0.243 0.000 1.117 256 N CA 0.213 53.011 53.050 -0.419 0.000 0.845 256 N CB 0.539 38.694 38.487 -0.554 0.000 0.980 256 N HN 0.397 nan 8.380 nan 0.000 0.486 257 A N 1.330 124.032 122.820 -0.198 0.000 2.407 257 A HA 0.190 4.508 4.320 -0.004 0.000 0.248 257 A C 0.474 177.974 177.584 -0.140 0.000 1.082 257 A CA -0.124 51.783 52.037 -0.218 0.000 0.785 257 A CB 0.584 19.353 19.000 -0.385 0.000 1.020 257 A HN 0.155 nan 8.150 nan 0.000 0.489 258 K N 0.652 120.964 120.400 -0.146 0.000 2.234 258 K HA 0.303 4.621 4.320 -0.004 0.000 0.251 258 K C 1.028 177.629 176.600 0.001 0.000 1.011 258 K CA 0.341 56.580 56.287 -0.080 0.000 0.889 258 K CB 0.351 32.796 32.500 -0.091 0.000 1.011 258 K HN 0.685 nan 8.250 nan 0.000 0.505 259 A N 1.220 124.057 122.820 0.030 0.000 2.238 259 A HA -0.076 4.242 4.320 -0.004 0.000 0.210 259 A C 1.458 179.083 177.584 0.068 0.000 1.179 259 A CA 0.540 52.633 52.037 0.093 0.000 0.827 259 A CB -0.461 18.555 19.000 0.027 0.000 0.856 259 A HN 0.852 nan 8.150 nan 0.000 0.488 260 N N -0.899 117.806 118.700 0.009 0.000 2.405 260 N HA 0.008 4.746 4.740 -0.004 0.000 0.175 260 N C 0.839 176.323 175.510 -0.044 0.000 1.051 260 N CA 0.002 53.025 53.050 -0.045 0.000 0.899 260 N CB -0.293 38.153 38.487 -0.069 0.000 1.000 260 N HN 0.326 nan 8.380 nan 0.000 0.451 261 M N 2.070 121.656 119.600 -0.023 0.000 2.290 261 M HA 0.012 4.490 4.480 -0.004 0.000 0.356 261 M C -0.827 175.493 176.300 0.034 0.000 1.448 261 M CA 0.675 55.930 55.300 -0.075 0.000 0.993 261 M CB 0.212 32.683 32.600 -0.214 0.000 1.934 261 M HN -0.048 nan 8.290 nan 0.000 0.461 262 K N 4.317 124.715 120.400 -0.004 0.000 2.316 262 K HA 0.550 4.868 4.320 -0.004 0.000 0.251 262 K C -1.320 175.337 176.600 0.095 0.000 0.934 262 K CA -0.714 55.601 56.287 0.048 0.000 0.802 262 K CB 2.131 34.582 32.500 -0.082 0.000 1.171 262 K HN 0.520 nan 8.250 nan 0.000 0.426 263 V N 4.493 124.511 119.914 0.172 0.000 2.350 263 V HA 0.386 4.504 4.120 -0.004 0.000 0.276 263 V C 0.140 176.409 176.094 0.292 0.000 1.028 263 V CA -0.712 61.715 62.300 0.212 0.000 0.860 263 V CB 0.746 32.740 31.823 0.285 0.000 0.990 263 V HN 0.476 nan 8.190 nan 0.000 0.453 264 L N 4.461 125.814 121.223 0.216 0.000 2.332 264 L HA 0.741 5.079 4.340 -0.004 0.000 0.269 264 L C -0.473 176.366 176.870 -0.052 0.000 1.016 264 L CA -0.771 54.170 54.840 0.168 0.000 0.809 264 L CB 1.773 43.937 42.059 0.175 0.000 1.280 264 L HN 0.587 nan 8.230 nan 0.000 0.447 265 H N 1.899 120.834 119.070 -0.225 0.000 3.154 265 H HA 0.162 4.715 4.556 -0.004 0.000 0.330 265 H C -2.454 172.730 175.328 -0.240 0.000 1.033 265 H CA -1.186 54.630 56.048 -0.388 0.000 1.393 265 H CB 2.783 32.331 29.762 -0.357 0.000 1.951 265 H HN 0.219 nan 8.280 nan 0.000 0.466 266 P HA -0.073 nan 4.420 nan 0.000 0.219 266 P C 0.118 177.544 177.300 0.211 0.000 1.146 266 P CA 0.621 63.813 63.100 0.153 0.000 0.808 266 P CB 0.945 32.759 31.700 0.190 0.000 0.779 267 L N -2.800 118.617 121.223 0.324 0.000 0.584 267 L HA -0.102 4.236 4.340 -0.004 0.000 0.356 267 L C -2.366 174.568 176.870 0.108 0.000 0.992 267 L CA -0.773 54.081 54.840 0.024 0.000 1.223 267 L CB -1.478 40.569 42.059 -0.020 0.000 0.009 267 L HN 0.047 nan 8.230 nan 0.000 0.091 268 P HA 0.351 nan 4.420 nan 0.000 0.279 268 P C -1.461 175.717 177.300 -0.203 0.000 1.252 268 P CA -0.613 62.440 63.100 -0.080 0.000 0.811 268 P CB 0.909 32.602 31.700 -0.013 0.000 1.035 269 R N 0.446 120.709 120.500 -0.395 0.000 2.540 269 R HA 0.568 4.906 4.340 -0.004 0.000 0.287 269 R C 0.019 176.240 176.300 -0.132 0.000 0.980 269 R CA -0.886 54.980 56.100 -0.391 0.000 0.966 269 R CB 0.643 30.588 30.300 -0.592 0.000 1.106 269 R HN 0.110 nan 8.270 nan 0.000 0.480 270 V N 0.651 120.539 119.914 -0.043 0.000 3.263 270 V HA -0.034 4.084 4.120 -0.004 0.000 0.208 270 V C 1.112 177.195 176.094 -0.018 0.000 1.184 270 V CA 1.115 63.405 62.300 -0.017 0.000 1.341 270 V CB -0.078 31.749 31.823 0.007 0.000 1.238 270 V HN 1.066 nan 8.190 nan 0.000 0.504 271 D N -0.214 120.188 120.400 0.004 0.000 2.474 271 D HA -0.072 4.566 4.640 -0.004 0.000 0.213 271 D C 1.520 177.834 176.300 0.024 0.000 1.120 271 D CA 0.472 54.477 54.000 0.008 0.000 0.836 271 D CB -0.164 40.642 40.800 0.010 0.000 1.019 271 D HN 0.570 nan 8.370 nan 0.000 0.507 272 E N 1.560 121.788 120.200 0.046 0.000 2.331 272 E HA -0.112 4.235 4.350 -0.004 0.000 0.199 272 E C 0.682 177.319 176.600 0.062 0.000 1.008 272 E CA 0.503 56.952 56.400 0.080 0.000 0.843 272 E CB 0.053 29.830 29.700 0.128 0.000 0.761 272 E HN 0.440 nan 8.360 nan 0.000 0.507 273 I N 1.341 121.916 120.570 0.008 0.000 2.468 273 I HA 0.355 4.523 4.170 -0.004 0.000 0.284 273 I C -0.206 175.904 176.117 -0.011 0.000 1.038 273 I CA -0.978 60.313 61.300 -0.016 0.000 1.083 273 I CB 1.732 39.642 38.000 -0.149 0.000 1.223 273 I HN -0.040 nan 8.210 nan 0.000 0.443 274 A N 3.676 126.516 122.820 0.034 0.000 2.425 274 A HA 0.320 4.638 4.320 -0.004 0.000 0.242 274 A C 1.447 179.070 177.584 0.065 0.000 1.077 274 A CA 0.170 52.233 52.037 0.043 0.000 0.781 274 A CB 0.283 19.314 19.000 0.051 0.000 1.020 274 A HN 0.858 nan 8.150 nan 0.000 0.494 275 T N -1.299 113.297 114.554 0.070 0.000 3.007 275 T HA -0.140 4.208 4.350 -0.004 0.000 0.270 275 T C 0.924 175.690 174.700 0.110 0.000 1.107 275 T CA 1.461 63.621 62.100 0.100 0.000 1.118 275 T CB -0.473 68.444 68.868 0.082 0.000 0.889 275 T HN 0.787 nan 8.240 nan 0.000 0.506 276 D N 1.436 121.890 120.400 0.090 0.000 2.312 276 D HA -0.050 4.588 4.640 -0.004 0.000 0.211 276 D C 1.826 178.187 176.300 0.101 0.000 0.964 276 D CA 0.286 54.335 54.000 0.082 0.000 0.877 276 D CB -0.716 40.123 40.800 0.065 0.000 0.924 276 D HN 0.416 nan 8.370 nan 0.000 0.515 277 V N 0.978 120.971 119.914 0.131 0.000 2.548 277 V HA -0.167 3.951 4.120 -0.004 0.000 0.249 277 V C 1.605 177.794 176.094 0.158 0.000 1.055 277 V CA 1.645 64.043 62.300 0.162 0.000 1.065 277 V CB -0.564 31.385 31.823 0.209 0.000 0.681 277 V HN 0.054 nan 8.190 nan 0.000 0.462 278 D N 0.521 121.032 120.400 0.185 0.000 2.239 278 D HA -0.193 4.444 4.640 -0.004 0.000 0.202 278 D C 2.133 178.484 176.300 0.084 0.000 0.993 278 D CA 1.326 55.424 54.000 0.163 0.000 0.874 278 D CB -0.136 40.815 40.800 0.252 0.000 0.922 278 D HN 0.469 nan 8.370 nan 0.000 0.464 279 K N -0.200 120.248 120.400 0.080 0.000 2.166 279 K HA 0.028 4.346 4.320 -0.004 0.000 0.201 279 K C 1.075 177.695 176.600 0.034 0.000 1.052 279 K CA 0.435 56.753 56.287 0.052 0.000 0.969 279 K CB 0.015 32.546 32.500 0.051 0.000 0.761 279 K HN 0.173 nan 8.250 nan 0.000 0.459 280 T N 0.581 115.161 114.554 0.044 0.000 2.903 280 T HA 0.059 4.407 4.350 -0.004 0.000 0.314 280 T C -1.840 172.844 174.700 -0.026 0.000 1.078 280 T CA -1.439 60.671 62.100 0.017 0.000 1.114 280 T CB 0.720 69.634 68.868 0.076 0.000 0.987 280 T HN -0.088 nan 8.240 nan 0.000 0.548 281 P HA -0.002 nan 4.420 nan 0.000 0.242 281 P C 0.886 178.094 177.300 -0.154 0.000 1.197 281 P CA 0.719 63.740 63.100 -0.133 0.000 0.765 281 P CB -0.070 31.511 31.700 -0.198 0.000 0.936 282 H N -0.208 118.896 119.070 0.057 0.000 2.544 282 H HA 0.279 4.832 4.556 -0.004 0.000 0.269 282 H C 0.817 176.185 175.328 0.067 0.000 0.970 282 H CA -0.023 56.053 56.048 0.046 0.000 1.219 282 H CB -0.166 29.619 29.762 0.038 0.000 1.421 282 H HN 0.067 nan 8.280 nan 0.000 0.555 283 A N 0.662 123.538 122.820 0.093 0.000 2.438 283 A HA 0.026 4.344 4.320 -0.004 0.000 0.280 283 A C 0.360 177.849 177.584 -0.160 0.000 1.160 283 A CA -0.214 51.675 52.037 -0.246 0.000 0.821 283 A CB -0.411 18.387 19.000 -0.337 0.000 1.101 283 A HN 0.631 nan 8.150 nan 0.000 0.515 284 W N 3.419 124.413 121.300 -0.509 0.000 2.518 284 W HA 0.065 4.724 4.660 -0.002 0.000 0.352 284 W C 0.345 176.722 176.519 -0.236 0.000 0.952 284 W CA 0.049 57.230 57.345 -0.273 0.000 1.624 284 W CB 0.342 29.756 29.460 -0.077 0.000 1.135 284 W HN 1.086 nan 8.180 nan 0.000 0.540 285 Y N -1.753 118.471 120.300 -0.125 0.000 2.242 285 Y HA -0.118 4.430 4.550 -0.004 0.000 0.291 285 Y C 1.793 177.518 175.900 -0.292 0.000 1.137 285 Y CA 0.957 58.911 58.100 -0.244 0.000 1.181 285 Y CB -1.677 36.586 38.460 -0.328 0.000 0.989 285 Y HN -0.260 nan 8.280 nan 0.000 0.527 286 F N 0.739 120.641 119.950 -0.079 0.000 2.259 286 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 286 F C 2.200 177.884 175.800 -0.193 0.000 1.088 286 F CA 0.784 58.727 58.000 -0.094 0.000 1.358 286 F CB -0.987 37.953 39.000 -0.100 0.000 1.040 286 F HN 0.067 nan 8.300 nan 0.000 0.505 287 Q N 0.076 119.706 119.800 -0.283 0.000 2.079 287 Q HA -0.197 4.141 4.340 -0.004 0.000 0.200 287 Q C 2.267 178.190 176.000 -0.130 0.000 0.974 287 Q CA 1.527 57.066 55.803 -0.440 0.000 0.840 287 Q CB -0.595 27.328 28.738 -1.359 0.000 0.898 287 Q HN 0.501 nan 8.270 nan 0.000 0.430 288 Q N 0.084 119.848 119.800 -0.058 0.000 2.077 288 Q HA -0.249 4.089 4.340 -0.004 0.000 0.206 288 Q C 1.915 177.988 176.000 0.121 0.000 0.989 288 Q CA 1.719 57.611 55.803 0.149 0.000 0.853 288 Q CB -0.255 28.605 28.738 0.203 0.000 0.907 288 Q HN 0.409 nan 8.270 nan 0.000 0.418 289 A N 0.596 123.475 122.820 0.099 0.000 1.865 289 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 289 A C 2.353 179.953 177.584 0.026 0.000 1.191 289 A CA 1.854 53.942 52.037 0.086 0.000 0.623 289 A CB -1.641 17.446 19.000 0.145 0.000 0.826 289 A HN 0.639 nan 8.150 nan 0.000 0.444 290 G N -0.467 108.344 108.800 0.018 0.000 2.475 290 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.220 290 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.220 290 G C 1.347 176.193 174.900 -0.089 0.000 1.125 290 G CA 1.186 46.265 45.100 -0.034 0.000 0.755 290 G HN 0.736 nan 8.290 nan 0.000 0.565 291 N N 0.296 119.031 118.700 0.058 0.000 2.459 291 N HA 0.003 4.741 4.740 -0.004 0.000 0.181 291 N C 2.288 177.734 175.510 -0.107 0.000 1.046 291 N CA 0.304 53.442 53.050 0.146 0.000 0.904 291 N CB -0.058 38.663 38.487 0.389 0.000 0.964 291 N HN 0.336 nan 8.380 nan 0.000 0.444 292 G N 1.298 110.019 108.800 -0.133 0.000 2.448 292 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.219 292 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.219 292 G C 1.390 176.099 174.900 -0.318 0.000 1.127 292 G CA 0.295 45.285 45.100 -0.184 0.000 0.766 292 G HN 0.175 nan 8.290 nan 0.000 0.552 293 I N 0.259 120.558 120.570 -0.451 0.000 2.252 293 I HA -0.056 4.112 4.170 -0.004 0.000 0.245 293 I C 2.439 178.201 176.117 -0.592 0.000 1.102 293 I CA 1.057 62.003 61.300 -0.590 0.000 1.385 293 I CB -0.894 36.654 38.000 -0.754 0.000 1.064 293 I HN 0.098 nan 8.210 nan 0.000 0.414 294 F N 1.199 121.006 119.950 -0.239 0.000 2.128 294 F HA -0.023 4.501 4.527 -0.004 0.000 0.295 294 F C 2.681 178.260 175.800 -0.369 0.000 1.100 294 F CA 1.039 58.845 58.000 -0.324 0.000 1.260 294 F CB -1.436 37.264 39.000 -0.500 0.000 1.009 294 F HN -0.013 nan 8.300 nan 0.000 0.476 295 A N 0.248 122.899 122.820 -0.280 0.000 1.898 295 A HA -0.131 4.187 4.320 -0.004 0.000 0.216 295 A C 2.313 179.794 177.584 -0.171 0.000 1.181 295 A CA 1.288 53.191 52.037 -0.223 0.000 0.620 295 A CB -0.605 18.286 19.000 -0.182 0.000 0.819 295 A HN 0.298 nan 8.150 nan 0.000 0.442 296 R N -0.867 119.475 120.500 -0.264 0.000 2.148 296 R HA -0.047 4.291 4.340 -0.004 0.000 0.223 296 R C 2.399 178.597 176.300 -0.170 0.000 1.088 296 R CA 1.197 57.074 56.100 -0.371 0.000 0.985 296 R CB -0.204 29.640 30.300 -0.761 0.000 0.880 296 R HN 0.658 nan 8.270 nan 0.000 0.451 297 Q N 0.185 119.915 119.800 -0.116 0.000 2.020 297 Q HA -0.071 4.266 4.340 -0.004 0.000 0.198 297 Q C 2.258 178.268 176.000 0.017 0.000 0.974 297 Q CA 1.456 57.245 55.803 -0.022 0.000 0.829 297 Q CB -0.098 28.642 28.738 0.004 0.000 0.894 297 Q HN 0.330 nan 8.270 nan 0.000 0.433 298 A N 0.887 123.713 122.820 0.010 0.000 1.917 298 A HA -0.228 4.090 4.320 -0.004 0.000 0.219 298 A C 2.033 179.648 177.584 0.052 0.000 1.182 298 A CA 1.436 53.493 52.037 0.035 0.000 0.633 298 A CB -0.773 18.243 19.000 0.026 0.000 0.819 298 A HN 0.386 nan 8.150 nan 0.000 0.448 299 L N -0.475 120.775 121.223 0.046 0.000 2.017 299 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 299 L C 2.382 179.316 176.870 0.106 0.000 1.073 299 L CA 1.781 56.671 54.840 0.084 0.000 0.745 299 L CB -0.391 41.725 42.059 0.095 0.000 0.894 299 L HN 0.417 nan 8.230 nan 0.000 0.432 300 L N -0.830 120.464 121.223 0.119 0.000 2.046 300 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 300 L C 2.681 179.606 176.870 0.092 0.000 1.077 300 L CA 1.193 56.105 54.840 0.121 0.000 0.747 300 L CB -0.867 41.276 42.059 0.141 0.000 0.896 300 L HN 0.401 nan 8.230 nan 0.000 0.432 301 A N 0.216 123.087 122.820 0.084 0.000 1.883 301 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 301 A C 2.229 179.875 177.584 0.104 0.000 1.186 301 A CA 1.637 53.725 52.037 0.084 0.000 0.624 301 A CB -0.777 18.265 19.000 0.070 0.000 0.822 301 A HN 0.366 nan 8.150 nan 0.000 0.444 302 L N -0.625 120.659 121.223 0.102 0.000 2.017 302 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 302 L C 2.463 179.423 176.870 0.149 0.000 1.073 302 L CA 1.136 56.050 54.840 0.122 0.000 0.745 302 L CB -0.606 41.514 42.059 0.102 0.000 0.894 302 L HN 0.246 nan 8.230 nan 0.000 0.432 303 V N -0.245 119.724 119.914 0.091 0.000 2.667 303 V HA -0.181 3.937 4.120 -0.004 0.000 0.252 303 V C 1.918 177.980 176.094 -0.053 0.000 1.065 303 V CA 1.261 63.567 62.300 0.009 0.000 1.083 303 V CB -0.124 31.707 31.823 0.012 0.000 0.692 303 V HN 0.379 nan 8.190 nan 0.000 0.468 304 L N -0.509 120.745 121.223 0.052 0.000 2.693 304 L HA 0.342 4.680 4.340 -0.004 0.000 0.235 304 L C 0.515 177.514 176.870 0.216 0.000 1.127 304 L CA 0.211 55.087 54.840 0.061 0.000 0.914 304 L CB 0.244 42.334 42.059 0.051 0.000 1.193 304 L HN 0.311 nan 8.230 nan 0.000 0.502 305 N N 0.392 119.284 118.700 0.320 0.000 2.533 305 N HA 0.194 4.932 4.740 -0.004 0.000 0.289 305 N C 0.639 176.266 175.510 0.194 0.000 1.103 305 N CA -0.321 52.886 53.050 0.261 0.000 0.877 305 N CB 1.516 40.083 38.487 0.134 0.000 1.419 305 N HN 0.007 nan 8.380 nan 0.000 0.517 306 R N 0.720 121.126 120.500 -0.156 0.000 2.159 306 R HA -0.152 4.186 4.340 -0.004 0.000 0.249 306 R C -0.318 175.811 176.300 -0.286 0.000 1.136 306 R CA 1.507 57.162 56.100 -0.742 0.000 0.951 306 R CB -0.105 29.819 30.300 -0.628 0.000 0.876 306 R HN 0.585 nan 8.270 nan 0.000 0.440 307 D N 0.649 120.968 120.400 -0.135 0.000 2.177 307 D HA 0.126 4.764 4.640 -0.004 0.000 0.247 307 D C -0.265 176.029 176.300 -0.010 0.000 1.063 307 D CA -0.545 53.417 54.000 -0.064 0.000 0.867 307 D CB 1.214 41.984 40.800 -0.051 0.000 1.168 307 D HN -0.148 nan 8.370 nan 0.000 0.445 308 L N 2.142 123.364 121.223 -0.003 0.000 2.543 308 L HA -0.057 4.280 4.340 -0.004 0.000 0.285 308 L C -0.235 176.647 176.870 0.020 0.000 1.236 308 L CA 0.415 55.266 54.840 0.017 0.000 0.871 308 L CB 0.605 42.672 42.059 0.013 0.000 1.121 308 L HN 0.124 nan 8.230 nan 0.000 0.501 309 V N 5.299 125.231 119.914 0.031 0.000 2.686 309 V HA 0.209 4.327 4.120 -0.004 0.000 0.295 309 V C 0.518 176.629 176.094 0.028 0.000 1.057 309 V CA -0.874 61.445 62.300 0.031 0.000 1.012 309 V CB 1.450 33.297 31.823 0.040 0.000 1.006 309 V HN 0.536 nan 8.190 nan 0.000 0.477 310 L N 0.000 121.237 121.223 0.024 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.070 42.059 0.018 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502