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 2qg9_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 2 N N 2.414 121.098 118.700 -0.028 0.000 2.292 2 N HA 0.167 4.906 4.740 -0.002 0.000 0.258 2 N C -1.578 173.979 175.510 0.079 0.000 1.261 2 N CA 0.124 53.193 53.050 0.032 0.000 0.845 2 N CB 0.416 38.932 38.487 0.047 0.000 1.064 2 N HN 0.224 nan 8.380 nan 0.000 0.471 3 P HA -0.240 nan 4.420 nan 0.000 0.222 3 P C 0.576 177.922 177.300 0.077 0.000 1.157 3 P CA 1.640 64.776 63.100 0.060 0.000 0.905 3 P CB 0.070 31.797 31.700 0.045 0.000 0.792 4 L N -3.946 117.329 121.223 0.087 0.000 2.653 4 L HA 0.122 4.461 4.340 -0.002 0.000 0.232 4 L C 0.848 177.774 176.870 0.094 0.000 1.169 4 L CA -0.585 54.301 54.840 0.077 0.000 0.951 4 L CB -0.851 41.248 42.059 0.066 0.000 1.181 4 L HN -0.012 nan 8.230 nan 0.000 0.460 5 Y N 1.505 121.804 120.300 -0.001 0.000 2.610 5 Y HA -0.114 4.435 4.550 -0.002 0.000 0.332 5 Y C 1.186 177.070 175.900 -0.027 0.000 1.201 5 Y CA 0.103 58.199 58.100 -0.008 0.000 1.465 5 Y CB 0.453 38.909 38.460 -0.007 0.000 1.283 5 Y HN 0.209 nan 8.280 nan 0.000 0.563 6 Q N 1.221 120.544 119.800 -0.795 0.000 2.264 6 Q HA -0.317 4.021 4.340 -0.002 0.000 0.207 6 Q C -0.063 175.730 176.000 -0.345 0.000 0.702 6 Q CA 1.622 57.065 55.803 -0.600 0.000 1.411 6 Q CB -1.080 27.340 28.738 -0.530 0.000 1.717 6 Q HN 0.794 nan 8.270 nan 0.000 0.683 7 K N 0.265 120.540 120.400 -0.209 0.000 2.156 7 K HA 0.156 4.474 4.320 -0.002 0.000 0.242 7 K C 0.222 176.734 176.600 -0.147 0.000 1.033 7 K CA -0.254 55.938 56.287 -0.158 0.000 0.878 7 K CB 0.249 32.730 32.500 -0.032 0.000 1.057 7 K HN 0.090 nan 8.250 nan 0.000 0.505 8 H N 0.846 119.903 119.070 -0.022 0.000 2.457 8 H HA 0.285 4.840 4.556 -0.002 0.000 0.335 8 H C -0.468 174.862 175.328 0.004 0.000 1.115 8 H CA -0.508 55.531 56.048 -0.016 0.000 1.219 8 H CB 0.975 30.729 29.762 -0.014 0.000 1.471 8 H HN 0.240 nan 8.280 nan 0.000 0.491 9 I N 5.526 126.188 120.570 0.154 0.000 2.371 9 I HA 0.020 4.189 4.170 -0.002 0.000 0.282 9 I C 0.487 176.650 176.117 0.077 0.000 1.031 9 I CA -0.006 61.358 61.300 0.107 0.000 1.180 9 I CB 0.553 38.619 38.000 0.110 0.000 1.336 9 I HN 0.503 nan 8.210 nan 0.000 0.467 10 I N 2.919 123.525 120.570 0.061 0.000 3.518 10 I HA 0.151 4.320 4.170 -0.002 0.000 0.260 10 I C 0.958 177.102 176.117 0.045 0.000 1.148 10 I CA 0.624 61.941 61.300 0.028 0.000 1.440 10 I CB -0.158 37.833 38.000 -0.016 0.000 1.485 10 I HN 0.369 nan 8.210 nan 0.000 0.456 11 S N 0.209 115.937 115.700 0.047 0.000 2.526 11 S HA 0.442 4.910 4.470 -0.002 0.000 0.293 11 S C 0.609 175.243 174.600 0.057 0.000 1.092 11 S CA -0.500 57.731 58.200 0.052 0.000 0.980 11 S CB 1.626 64.849 63.200 0.038 0.000 1.048 11 S HN 0.114 nan 8.310 nan 0.000 0.483 12 I N 4.457 125.064 120.570 0.061 0.000 2.151 12 I HA -0.153 4.016 4.170 -0.002 0.000 0.243 12 I C 1.979 178.126 176.117 0.050 0.000 1.080 12 I CA 1.687 63.022 61.300 0.059 0.000 1.339 12 I CB -0.528 37.505 38.000 0.054 0.000 1.039 12 I HN 0.727 nan 8.210 nan 0.000 0.409 13 N N 0.743 119.470 118.700 0.044 0.000 2.132 13 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 13 N C 1.106 176.634 175.510 0.030 0.000 1.015 13 N CA 1.648 54.719 53.050 0.035 0.000 0.864 13 N CB -0.553 37.954 38.487 0.033 0.000 1.006 13 N HN 0.418 nan 8.380 nan 0.000 0.430 14 D N 0.277 120.698 120.400 0.035 0.000 2.338 14 D HA 0.118 4.757 4.640 -0.002 0.000 0.239 14 D C -0.069 176.254 176.300 0.039 0.000 1.095 14 D CA 0.301 54.321 54.000 0.034 0.000 0.888 14 D CB 0.001 40.823 40.800 0.038 0.000 0.899 14 D HN 0.252 nan 8.370 nan 0.000 0.525 15 L N 0.169 121.416 121.223 0.041 0.000 2.386 15 L HA 0.361 4.700 4.340 -0.002 0.000 0.271 15 L C 0.322 177.210 176.870 0.030 0.000 0.993 15 L CA -0.837 54.030 54.840 0.045 0.000 0.819 15 L CB 2.070 44.167 42.059 0.064 0.000 1.294 15 L HN -0.163 nan 8.230 nan 0.000 0.414 16 S N 1.321 117.031 115.700 0.016 0.000 2.687 16 S HA 0.340 4.809 4.470 -0.002 0.000 0.283 16 S C 0.928 175.505 174.600 -0.039 0.000 1.170 16 S CA -0.796 57.392 58.200 -0.020 0.000 1.008 16 S CB 1.762 64.948 63.200 -0.024 0.000 1.026 16 S HN 0.797 nan 8.310 nan 0.000 0.541 17 R N 0.472 120.885 120.500 -0.144 0.000 2.170 17 R HA -0.187 4.152 4.340 -0.002 0.000 0.242 17 R C 0.416 176.674 176.300 -0.069 0.000 1.145 17 R CA 2.238 58.176 56.100 -0.270 0.000 0.984 17 R CB -0.829 29.074 30.300 -0.662 0.000 0.869 17 R HN 0.718 nan 8.270 nan 0.000 0.455 18 D N 0.495 120.872 120.400 -0.038 0.000 2.183 18 D HA -0.096 4.542 4.640 -0.002 0.000 0.203 18 D C 1.233 177.564 176.300 0.051 0.000 0.969 18 D CA 1.266 55.275 54.000 0.014 0.000 0.842 18 D CB -0.148 40.655 40.800 0.004 0.000 0.957 18 D HN 0.282 nan 8.370 nan 0.000 0.484 19 D N 0.101 120.529 120.400 0.047 0.000 2.081 19 D HA -0.077 4.562 4.640 -0.002 0.000 0.194 19 D C 2.291 178.647 176.300 0.092 0.000 0.986 19 D CA 0.560 54.598 54.000 0.063 0.000 0.837 19 D CB -0.501 40.331 40.800 0.054 0.000 0.985 19 D HN 0.129 nan 8.370 nan 0.000 0.448 20 L N 0.482 121.779 121.223 0.124 0.000 2.054 20 L HA -0.294 4.045 4.340 -0.002 0.000 0.220 20 L C 2.044 179.013 176.870 0.166 0.000 1.081 20 L CA 1.492 56.433 54.840 0.169 0.000 0.780 20 L CB -0.710 41.521 42.059 0.287 0.000 0.893 20 L HN 0.058 nan 8.230 nan 0.000 0.438 21 N N -0.611 118.208 118.700 0.198 0.000 2.289 21 N HA -0.182 4.556 4.740 -0.002 0.000 0.184 21 N C 1.544 177.113 175.510 0.097 0.000 1.016 21 N CA 0.814 53.965 53.050 0.168 0.000 0.872 21 N CB -0.020 38.583 38.487 0.194 0.000 0.973 21 N HN 0.213 nan 8.380 nan 0.000 0.433 22 L N -0.077 121.192 121.223 0.078 0.000 2.034 22 L HA 0.003 4.342 4.340 -0.002 0.000 0.203 22 L C 1.736 178.626 176.870 0.033 0.000 1.074 22 L CA 1.469 56.340 54.840 0.051 0.000 0.748 22 L CB -0.831 41.257 42.059 0.049 0.000 0.905 22 L HN -0.067 nan 8.230 nan 0.000 0.439 23 V N 0.247 120.185 119.914 0.039 0.000 2.469 23 V HA -0.280 3.839 4.120 -0.002 0.000 0.251 23 V C 2.745 178.824 176.094 -0.025 0.000 1.064 23 V CA 1.663 63.971 62.300 0.014 0.000 1.066 23 V CB -0.862 30.982 31.823 0.034 0.000 0.667 23 V HN 0.450 nan 8.190 nan 0.000 0.461 24 L N -0.047 121.185 121.223 0.015 0.000 2.093 24 L HA -0.114 4.224 4.340 -0.002 0.000 0.208 24 L C 2.700 179.559 176.870 -0.019 0.000 1.085 24 L CA 2.042 56.887 54.840 0.009 0.000 0.755 24 L CB -1.045 41.065 42.059 0.084 0.000 0.904 24 L HN 0.427 nan 8.230 nan 0.000 0.435 25 A N -0.758 122.067 122.820 0.008 0.000 1.929 25 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 25 A C 2.298 179.861 177.584 -0.034 0.000 1.176 25 A CA 1.945 53.986 52.037 0.005 0.000 0.628 25 A CB -0.594 18.421 19.000 0.024 0.000 0.816 25 A HN 0.378 nan 8.150 nan 0.000 0.444 26 T N 0.359 114.886 114.554 -0.045 0.000 2.668 26 T HA 0.020 4.369 4.350 -0.002 0.000 0.262 26 T C 2.322 176.955 174.700 -0.112 0.000 1.045 26 T CA 1.604 63.672 62.100 -0.053 0.000 1.152 26 T CB -0.620 68.234 68.868 -0.023 0.000 0.864 26 T HN 0.583 nan 8.240 nan 0.000 0.419 27 A N 1.771 124.473 122.820 -0.197 0.000 1.927 27 A HA -0.070 4.248 4.320 -0.002 0.000 0.220 27 A C 2.625 179.958 177.584 -0.418 0.000 1.185 27 A CA 2.318 54.155 52.037 -0.333 0.000 0.639 27 A CB -1.306 17.328 19.000 -0.611 0.000 0.820 27 A HN 0.541 nan 8.150 nan 0.000 0.451 28 A N -0.011 122.567 122.820 -0.403 0.000 1.851 28 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 28 A C 2.093 179.610 177.584 -0.112 0.000 1.195 28 A CA 2.024 53.957 52.037 -0.173 0.000 0.622 28 A CB -0.616 18.394 19.000 0.017 0.000 0.831 28 A HN 0.603 nan 8.150 nan 0.000 0.444 29 K N -0.364 119.990 120.400 -0.077 0.000 2.020 29 K HA -0.166 4.153 4.320 -0.002 0.000 0.212 29 K C 1.980 178.546 176.600 -0.057 0.000 1.050 29 K CA 1.585 57.844 56.287 -0.047 0.000 0.929 29 K CB -0.639 31.845 32.500 -0.027 0.000 0.714 29 K HN 0.441 nan 8.250 nan 0.000 0.443 30 L N 1.411 122.599 121.223 -0.059 0.000 1.997 30 L HA -0.323 4.015 4.340 -0.002 0.000 0.216 30 L C 2.688 179.524 176.870 -0.056 0.000 1.074 30 L CA 1.679 56.510 54.840 -0.016 0.000 0.763 30 L CB -0.422 41.654 42.059 0.028 0.000 0.890 30 L HN 0.202 nan 8.230 nan 0.000 0.434 31 K N -0.264 119.975 120.400 -0.268 0.000 2.097 31 K HA -0.281 4.038 4.320 -0.002 0.000 0.214 31 K C 1.783 178.228 176.600 -0.258 0.000 1.052 31 K CA 2.144 58.042 56.287 -0.648 0.000 0.932 31 K CB -0.347 31.796 32.500 -0.595 0.000 0.716 31 K HN 0.398 nan 8.250 nan 0.000 0.455 32 A N 0.343 123.083 122.820 -0.132 0.000 1.835 32 A HA 0.002 4.320 4.320 -0.002 0.000 0.213 32 A C 0.352 177.928 177.584 -0.015 0.000 1.210 32 A CA 1.234 53.238 52.037 -0.055 0.000 0.605 32 A CB -0.290 18.690 19.000 -0.034 0.000 0.860 32 A HN 0.415 nan 8.150 nan 0.000 0.447 33 N N 0.919 119.615 118.700 -0.007 0.000 2.469 33 N HA 0.434 5.172 4.740 -0.002 0.000 0.253 33 N C -3.007 172.521 175.510 0.029 0.000 0.970 33 N CA -1.259 51.799 53.050 0.014 0.000 0.940 33 N CB 1.078 39.570 38.487 0.010 0.000 1.128 33 N HN 0.128 nan 8.380 nan 0.000 0.503 34 P HA 0.193 nan 4.420 nan 0.000 0.274 34 P C -0.439 176.886 177.300 0.042 0.000 1.246 34 P CA -0.199 62.938 63.100 0.063 0.000 0.795 34 P CB 0.719 32.465 31.700 0.078 0.000 1.006 35 Q N 0.998 120.823 119.800 0.042 0.000 3.394 35 Q HA 0.198 4.537 4.340 -0.002 0.000 0.285 35 Q C -2.307 173.707 176.000 0.025 0.000 0.866 35 Q CA -1.425 54.394 55.803 0.027 0.000 0.844 35 Q CB 0.824 29.577 28.738 0.025 0.000 1.472 35 Q HN 0.303 nan 8.270 nan 0.000 0.401 36 P HA -0.142 nan 4.420 nan 0.000 0.231 36 P C 0.100 177.400 177.300 0.000 0.000 1.154 36 P CA 1.354 64.466 63.100 0.021 0.000 0.762 36 P CB 0.302 32.016 31.700 0.024 0.000 0.790 37 E N -2.598 117.595 120.200 -0.011 0.000 2.921 37 E HA 0.106 4.455 4.350 -0.002 0.000 0.203 37 E C 0.906 177.480 176.600 -0.043 0.000 0.975 37 E CA -0.221 56.154 56.400 -0.042 0.000 1.225 37 E CB -0.217 29.451 29.700 -0.052 0.000 1.048 37 E HN 0.092 nan 8.360 nan 0.000 0.477 38 L N 0.512 121.727 121.223 -0.015 0.000 2.017 38 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 38 L C 1.309 178.178 176.870 -0.002 0.000 1.073 38 L CA 1.821 56.661 54.840 -0.001 0.000 0.745 38 L CB 0.130 42.200 42.059 0.018 0.000 0.894 38 L HN 0.167 nan 8.230 nan 0.000 0.432 39 L N -0.054 121.167 121.223 -0.004 0.000 3.073 39 L HA 0.205 4.543 4.340 -0.002 0.000 0.242 39 L C 0.485 177.337 176.870 -0.030 0.000 1.317 39 L CA -0.327 54.515 54.840 0.003 0.000 1.081 39 L CB -0.399 41.671 42.059 0.019 0.000 1.456 39 L HN 0.094 nan 8.230 nan 0.000 0.525 40 K N -0.175 120.174 120.400 -0.086 0.000 2.286 40 K HA -0.007 4.312 4.320 -0.002 0.000 0.256 40 K C 0.730 177.248 176.600 -0.137 0.000 0.999 40 K CA 0.055 56.234 56.287 -0.179 0.000 0.908 40 K CB 0.316 32.612 32.500 -0.339 0.000 0.981 40 K HN 0.221 nan 8.250 nan 0.000 0.500 41 H N -1.462 117.607 119.070 -0.000 0.000 4.653 41 H HA -0.175 4.380 4.556 -0.002 0.000 0.118 41 H C -0.491 174.840 175.328 0.004 0.000 0.678 41 H CA 1.621 57.671 56.048 0.003 0.000 1.231 41 H CB -1.037 28.732 29.762 0.011 0.000 0.721 41 H HN 0.514 nan 8.280 nan 0.000 0.541 42 K N 1.503 121.965 120.400 0.104 0.000 2.202 42 K HA 0.568 4.887 4.320 -0.002 0.000 0.264 42 K C 0.477 177.101 176.600 0.039 0.000 1.010 42 K CA -0.367 55.960 56.287 0.067 0.000 0.940 42 K CB 1.569 34.096 32.500 0.046 0.000 0.983 42 K HN 0.015 nan 8.250 nan 0.000 0.475 43 V N 3.270 123.207 119.914 0.037 0.000 2.588 43 V HA 0.457 4.575 4.120 -0.002 0.000 0.304 43 V C -0.353 175.756 176.094 0.025 0.000 1.042 43 V CA -0.853 61.461 62.300 0.025 0.000 0.877 43 V CB 1.672 33.517 31.823 0.035 0.000 0.996 43 V HN 0.573 nan 8.190 nan 0.000 0.425 44 I N 3.425 124.003 120.570 0.013 0.000 2.498 44 I HA 0.752 4.920 4.170 -0.002 0.000 0.290 44 I C 0.286 176.405 176.117 0.005 0.000 1.032 44 I CA -0.413 60.892 61.300 0.008 0.000 1.073 44 I CB 2.084 40.085 38.000 0.002 0.000 1.251 44 I HN 0.694 nan 8.210 nan 0.000 0.426 45 A N 3.851 126.670 122.820 -0.002 0.000 2.304 45 A HA 0.687 5.006 4.320 -0.002 0.000 0.301 45 A C -0.078 177.444 177.584 -0.104 0.000 1.132 45 A CA -0.386 51.639 52.037 -0.020 0.000 0.819 45 A CB 1.005 20.020 19.000 0.023 0.000 1.094 45 A HN 0.641 nan 8.150 nan 0.000 0.492 46 S N 0.582 116.200 115.700 -0.137 0.000 2.429 46 S HA 0.412 4.880 4.470 -0.002 0.000 0.302 46 S C -0.563 173.764 174.600 -0.455 0.000 1.115 46 S CA -0.545 57.548 58.200 -0.178 0.000 1.095 46 S CB 0.127 63.340 63.200 0.021 0.000 0.987 46 S HN 0.745 nan 8.310 nan 0.000 0.474 47 C N 6.394 125.332 119.300 -0.603 0.000 3.075 47 C HA 0.413 4.871 4.460 -0.002 0.000 0.262 47 C C -0.265 174.230 174.990 -0.824 0.000 1.371 47 C CA -0.838 57.524 59.018 -1.093 0.000 1.594 47 C CB -2.158 25.120 27.740 -0.771 0.000 1.849 47 C HN 0.891 nan 8.230 nan 0.000 0.475 48 F N 1.437 121.013 119.950 -0.623 0.000 2.652 48 F HA 0.211 4.737 4.527 -0.002 0.000 0.352 48 F C 1.283 176.951 175.800 -0.221 0.000 1.259 48 F CA -0.333 57.495 58.000 -0.286 0.000 1.249 48 F CB -0.297 38.599 39.000 -0.174 0.000 1.628 48 F HN 0.491 nan 8.300 nan 0.000 0.654 49 F N 0.554 120.526 119.950 0.036 0.000 2.307 49 F HA -0.169 4.356 4.527 -0.002 0.000 0.301 49 F C 1.525 177.319 175.800 -0.010 0.000 1.076 49 F CA 1.080 59.098 58.000 0.030 0.000 1.383 49 F CB 0.062 38.954 39.000 -0.179 0.000 1.055 49 F HN 0.278 nan 8.300 nan 0.000 0.526 50 E N 0.673 120.981 120.200 0.181 0.000 2.923 50 E HA 0.408 4.757 4.350 -0.002 0.000 0.266 50 E C -0.732 175.986 176.600 0.196 0.000 1.157 50 E CA -0.620 55.860 56.400 0.134 0.000 0.795 50 E CB 0.660 30.414 29.700 0.090 0.000 1.454 50 E HN 0.035 nan 8.360 nan 0.000 0.386 51 A N 2.434 125.343 122.820 0.148 0.000 2.583 51 A HA 0.029 4.348 4.320 -0.002 0.000 0.249 51 A C 0.326 177.918 177.584 0.013 0.000 1.035 51 A CA 0.867 52.938 52.037 0.056 0.000 0.777 51 A CB 0.228 19.214 19.000 -0.022 0.000 0.942 51 A HN 0.363 nan 8.150 nan 0.000 0.516 52 S N 2.604 118.253 115.700 -0.086 0.000 2.259 52 S HA 0.346 4.815 4.470 -0.002 0.000 0.181 52 S C 1.289 175.755 174.600 -0.224 0.000 1.589 52 S CA 0.036 58.207 58.200 -0.049 0.000 1.234 52 S CB -0.086 63.186 63.200 0.121 0.000 1.119 52 S HN 0.807 nan 8.310 nan 0.000 0.458 53 T N 4.542 118.980 114.554 -0.193 0.000 2.567 53 T HA -0.338 4.011 4.350 -0.002 0.000 0.261 53 T C 2.010 176.621 174.700 -0.148 0.000 1.123 53 T CA 2.529 64.517 62.100 -0.187 0.000 1.166 53 T CB -0.389 68.419 68.868 -0.101 0.000 0.860 53 T HN 0.855 nan 8.240 nan 0.000 0.436 54 R N 1.041 121.503 120.500 -0.064 0.000 2.073 54 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 54 R C 2.398 178.698 176.300 0.001 0.000 1.134 54 R CA 1.966 58.052 56.100 -0.023 0.000 0.952 54 R CB -1.440 28.870 30.300 0.016 0.000 0.850 54 R HN 0.308 nan 8.270 nan 0.000 0.433 55 T N 0.625 115.209 114.554 0.049 0.000 2.849 55 T HA -0.158 4.190 4.350 -0.002 0.000 0.270 55 T C 1.797 176.636 174.700 0.232 0.000 1.066 55 T CA 1.728 63.944 62.100 0.193 0.000 1.130 55 T CB -0.228 68.860 68.868 0.367 0.000 0.864 55 T HN 0.392 nan 8.240 nan 0.000 0.481 56 R N 0.718 121.110 120.500 -0.180 0.000 2.062 56 R HA 0.141 4.479 4.340 -0.002 0.000 0.226 56 R C 2.236 178.523 176.300 -0.020 0.000 1.125 56 R CA 0.747 56.665 56.100 -0.305 0.000 0.966 56 R CB -0.337 29.414 30.300 -0.915 0.000 0.861 56 R HN 0.321 nan 8.270 nan 0.000 0.433 57 L N 0.588 121.768 121.223 -0.071 0.000 2.450 57 L HA -0.112 4.227 4.340 -0.002 0.000 0.224 57 L C 2.289 179.158 176.870 -0.002 0.000 1.149 57 L CA 0.822 55.639 54.840 -0.039 0.000 0.816 57 L CB -0.276 41.748 42.059 -0.059 0.000 0.932 57 L HN 0.302 nan 8.230 nan 0.000 0.449 58 S N -0.641 115.074 115.700 0.026 0.000 2.412 58 S HA 0.025 4.493 4.470 -0.002 0.000 0.223 58 S C 1.822 176.421 174.600 -0.001 0.000 1.048 58 S CA 0.331 58.517 58.200 -0.023 0.000 0.954 58 S CB -0.069 63.094 63.200 -0.062 0.000 0.840 58 S HN 0.275 nan 8.310 nan 0.000 0.503 59 F N 2.135 122.149 119.950 0.106 0.000 2.134 59 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 59 F C 2.527 178.389 175.800 0.103 0.000 1.097 59 F CA 1.469 59.541 58.000 0.120 0.000 1.264 59 F CB -0.116 38.996 39.000 0.186 0.000 1.001 59 F HN 0.277 nan 8.300 nan 0.000 0.479 60 E N -0.773 119.611 120.200 0.307 0.000 2.077 60 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 60 E C 2.079 178.800 176.600 0.202 0.000 0.989 60 E CA 1.689 58.232 56.400 0.237 0.000 0.800 60 E CB -0.306 29.485 29.700 0.152 0.000 0.746 60 E HN 0.283 nan 8.360 nan 0.000 0.452 61 T N 0.286 114.893 114.554 0.088 0.000 2.915 61 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 61 T C 2.045 176.775 174.700 0.050 0.000 1.071 61 T CA 0.973 63.093 62.100 0.034 0.000 1.132 61 T CB -0.022 68.823 68.868 -0.039 0.000 0.878 61 T HN 0.026 nan 8.240 nan 0.000 0.479 62 S N 0.883 116.612 115.700 0.049 0.000 2.371 62 S HA 0.055 4.524 4.470 -0.002 0.000 0.224 62 S C 2.045 176.703 174.600 0.097 0.000 1.029 62 S CA 0.847 59.068 58.200 0.035 0.000 0.978 62 S CB -0.284 62.922 63.200 0.011 0.000 0.833 62 S HN 0.354 nan 8.310 nan 0.000 0.466 63 M N 0.521 120.215 119.600 0.156 0.000 2.082 63 M HA -0.186 4.293 4.480 -0.002 0.000 0.258 63 M C 1.802 178.127 176.300 0.042 0.000 1.069 63 M CA 1.639 57.006 55.300 0.112 0.000 1.102 63 M CB -0.353 32.324 32.600 0.127 0.000 1.336 63 M HN 0.321 nan 8.290 nan 0.000 0.404 64 H N -1.151 117.939 119.070 0.034 0.000 2.529 64 H HA 0.082 4.636 4.556 -0.002 0.000 0.277 64 H C 1.712 177.048 175.328 0.014 0.000 0.999 64 H CA 0.791 56.852 56.048 0.021 0.000 1.256 64 H CB 0.134 29.904 29.762 0.014 0.000 1.402 64 H HN 0.125 nan 8.280 nan 0.000 0.566 65 R N 0.205 120.772 120.500 0.112 0.000 2.235 65 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 65 R C 0.691 177.020 176.300 0.048 0.000 1.059 65 R CA 0.555 56.694 56.100 0.065 0.000 0.997 65 R CB 0.108 30.431 30.300 0.037 0.000 0.884 65 R HN 0.376 nan 8.270 nan 0.000 0.462 66 L N -0.475 120.769 121.223 0.035 0.000 2.910 66 L HA 0.291 4.629 4.340 -0.002 0.000 0.252 66 L C 0.590 177.456 176.870 -0.007 0.000 1.195 66 L CA -0.060 54.792 54.840 0.020 0.000 1.003 66 L CB 0.539 42.614 42.059 0.026 0.000 1.328 66 L HN 0.187 nan 8.230 nan 0.000 0.540 67 G N 1.276 110.070 108.800 -0.011 0.000 2.273 67 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.280 67 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.280 67 G C 0.258 175.109 174.900 -0.082 0.000 1.047 67 G CA 0.318 45.394 45.100 -0.040 0.000 0.869 67 G HN 0.521 nan 8.290 nan 0.000 0.502 68 A N -0.115 122.637 122.820 -0.113 0.000 2.290 68 A HA 0.826 5.144 4.320 -0.002 0.000 0.310 68 A C 0.748 178.190 177.584 -0.237 0.000 1.202 68 A CA 0.393 52.359 52.037 -0.119 0.000 0.837 68 A CB 0.947 19.910 19.000 -0.062 0.000 1.139 68 A HN 0.899 nan 8.150 nan 0.000 0.509 69 S N 0.239 115.854 115.700 -0.142 0.000 2.576 69 S HA 0.447 4.915 4.470 -0.002 0.000 0.276 69 S C -0.225 174.310 174.600 -0.107 0.000 1.339 69 S CA -0.220 57.897 58.200 -0.138 0.000 1.039 69 S CB 0.933 64.111 63.200 -0.037 0.000 0.902 69 S HN 0.668 nan 8.310 nan 0.000 0.516 70 V N 3.470 123.344 119.914 -0.065 0.000 2.623 70 V HA 0.603 4.721 4.120 -0.002 0.000 0.304 70 V C -0.502 175.623 176.094 0.052 0.000 1.054 70 V CA -0.540 61.769 62.300 0.015 0.000 0.882 70 V CB 1.963 33.832 31.823 0.076 0.000 1.002 70 V HN 0.724 nan 8.190 nan 0.000 0.424 71 V N 3.338 123.277 119.914 0.043 0.000 2.960 71 V HA 1.161 5.280 4.120 -0.002 0.000 0.315 71 V C -0.078 176.043 176.094 0.046 0.000 1.087 71 V CA 0.325 62.656 62.300 0.051 0.000 0.982 71 V CB 1.688 33.542 31.823 0.051 0.000 1.039 71 V HN 1.578 nan 8.190 nan 0.000 0.437 72 G N 1.913 110.757 108.800 0.073 0.000 2.324 72 G HA2 0.531 4.490 3.960 -0.002 0.000 0.293 72 G HA3 0.531 4.490 3.960 -0.002 0.000 0.293 72 G C -1.467 173.510 174.900 0.128 0.000 1.297 72 G CA -0.159 44.947 45.100 0.010 0.000 0.853 72 G HN 1.921 nan 8.290 nan 0.000 0.535 73 F N -1.335 118.584 119.950 -0.052 0.000 2.824 73 F HA 0.941 5.466 4.527 -0.002 0.000 0.330 73 F C 0.151 175.917 175.800 -0.057 0.000 1.175 73 F CA -0.690 57.266 58.000 -0.073 0.000 0.974 73 F CB 1.641 40.567 39.000 -0.122 0.000 1.430 73 F HN 1.097 nan 8.300 nan 0.000 0.507 74 S N -1.459 114.346 115.700 0.176 0.000 2.615 74 S HA 0.264 4.732 4.470 -0.002 0.000 0.268 74 S C -1.503 173.158 174.600 0.102 0.000 1.146 74 S CA -0.987 57.264 58.200 0.085 0.000 0.818 74 S CB 1.099 64.291 63.200 -0.013 0.000 1.111 74 S HN 1.017 nan 8.310 nan 0.000 0.465 75 D N 2.581 123.029 120.400 0.079 0.000 7.440 75 D HA -0.147 4.491 4.640 -0.002 0.000 0.167 75 D C 0.328 176.664 176.300 0.059 0.000 1.214 75 D CA 1.000 55.038 54.000 0.064 0.000 0.876 75 D CB -0.565 40.254 40.800 0.032 0.000 1.561 75 D HN 0.795 nan 8.370 nan 0.000 0.883 76 S N 2.521 118.265 115.700 0.074 0.000 2.643 76 S HA 0.335 4.804 4.470 -0.002 0.000 0.329 76 S C 1.847 176.462 174.600 0.026 0.000 1.193 76 S CA -0.234 57.993 58.200 0.044 0.000 1.293 76 S CB 1.116 64.345 63.200 0.048 0.000 1.205 76 S HN 0.564 nan 8.310 nan 0.000 0.550 77 A N 4.117 126.946 122.820 0.016 0.000 1.900 77 A HA -0.321 3.998 4.320 -0.002 0.000 0.225 77 A C 1.779 179.367 177.584 0.007 0.000 1.414 77 A CA 2.716 54.758 52.037 0.009 0.000 0.702 77 A CB -1.149 17.852 19.000 0.002 0.000 0.845 77 A HN 0.822 nan 8.150 nan 0.000 0.478 78 N N -4.813 113.888 118.700 0.003 0.000 2.669 78 N HA 0.128 4.867 4.740 -0.002 0.000 0.156 78 N C -0.624 174.886 175.510 -0.000 0.000 1.757 78 N CA 0.434 53.484 53.050 0.002 0.000 1.289 78 N CB 0.467 38.953 38.487 -0.001 0.000 0.887 78 N HN 0.068 nan 8.380 nan 0.000 0.586 79 T N 0.835 115.386 114.554 -0.006 0.000 3.766 79 T HA 0.393 4.742 4.350 -0.002 0.000 0.327 79 T C -0.720 173.969 174.700 -0.017 0.000 1.595 79 T CA -0.240 61.855 62.100 -0.009 0.000 1.204 79 T CB -0.154 68.709 68.868 -0.009 0.000 1.245 79 T HN 0.150 nan 8.240 nan 0.000 0.875 80 S N 2.402 118.089 115.700 -0.022 0.000 2.545 80 S HA 0.370 4.838 4.470 -0.002 0.000 0.275 80 S C 0.444 175.019 174.600 -0.043 0.000 1.299 80 S CA -0.777 57.395 58.200 -0.048 0.000 1.048 80 S CB 0.748 63.902 63.200 -0.076 0.000 0.938 80 S HN 0.554 nan 8.310 nan 0.000 0.496 81 L N 2.471 123.662 121.223 -0.054 0.000 2.426 81 L HA 0.444 4.782 4.340 -0.002 0.000 0.271 81 L C 1.247 178.094 176.870 -0.039 0.000 1.169 81 L CA 0.650 55.466 54.840 -0.040 0.000 0.836 81 L CB 0.581 42.618 42.059 -0.036 0.000 1.112 81 L HN 1.034 nan 8.230 nan 0.000 0.465 82 G N 2.447 111.239 108.800 -0.014 0.000 2.175 82 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.182 82 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.182 82 G C 0.283 175.201 174.900 0.029 0.000 1.003 82 G CA 0.259 45.366 45.100 0.012 0.000 0.666 82 G HN 0.658 nan 8.290 nan 0.000 0.506 83 K N 0.063 120.470 120.400 0.013 0.000 3.956 83 K HA 0.518 4.836 4.320 -0.002 0.000 0.194 83 K C 0.908 177.503 176.600 -0.009 0.000 1.153 83 K CA 0.096 56.389 56.287 0.011 0.000 1.676 83 K CB 0.125 32.635 32.500 0.016 0.000 2.322 83 K HN 0.052 nan 8.250 nan 0.000 0.493 84 K N 0.132 120.526 120.400 -0.009 0.000 2.295 84 K HA 0.222 4.540 4.320 -0.002 0.000 0.270 84 K C 0.483 177.073 176.600 -0.017 0.000 1.011 84 K CA 1.296 57.575 56.287 -0.013 0.000 0.953 84 K CB 0.574 33.068 32.500 -0.010 0.000 0.956 84 K HN 0.671 nan 8.250 nan 0.000 0.477 85 G N 2.990 111.778 108.800 -0.019 0.000 5.426 85 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.297 85 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.297 85 G C -0.206 174.677 174.900 -0.027 0.000 1.422 85 G CA 0.384 45.472 45.100 -0.020 0.000 0.938 85 G HN 0.786 nan 8.290 nan 0.000 0.754 86 E N 2.906 123.090 120.200 -0.028 0.000 2.166 86 E HA 0.464 4.813 4.350 -0.002 0.000 0.279 86 E C 0.930 177.498 176.600 -0.053 0.000 1.095 86 E CA 0.365 56.743 56.400 -0.036 0.000 0.888 86 E CB 0.185 29.869 29.700 -0.028 0.000 1.041 86 E HN 0.636 nan 8.360 nan 0.000 0.414 87 T N 2.213 116.719 114.554 -0.079 0.000 2.916 87 T HA -0.006 4.343 4.350 -0.002 0.000 0.303 87 T C 1.207 175.805 174.700 -0.169 0.000 1.025 87 T CA -0.586 61.439 62.100 -0.125 0.000 1.142 87 T CB 0.970 69.751 68.868 -0.146 0.000 0.947 87 T HN 0.620 nan 8.240 nan 0.000 0.544 88 L N 2.955 124.057 121.223 -0.201 0.000 2.351 88 L HA 0.058 4.396 4.340 -0.002 0.000 0.220 88 L C 2.432 179.102 176.870 -0.334 0.000 1.127 88 L CA 2.027 56.724 54.840 -0.240 0.000 0.786 88 L CB -1.015 40.858 42.059 -0.310 0.000 0.914 88 L HN 0.903 nan 8.230 nan 0.000 0.443 89 A N -0.158 122.347 122.820 -0.524 0.000 1.835 89 A HA -0.207 4.111 4.320 -0.002 0.000 0.215 89 A C 2.027 179.240 177.584 -0.617 0.000 1.199 89 A CA 1.841 53.221 52.037 -1.095 0.000 0.615 89 A CB -0.915 17.252 19.000 -1.388 0.000 0.838 89 A HN 0.542 nan 8.150 nan 0.000 0.444 90 D N -0.295 119.905 120.400 -0.333 0.000 2.218 90 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 90 D C 1.911 178.157 176.300 -0.089 0.000 0.976 90 D CA 1.872 55.795 54.000 -0.129 0.000 0.853 90 D CB -0.465 40.287 40.800 -0.080 0.000 0.939 90 D HN 0.567 nan 8.370 nan 0.000 0.481 91 T N -0.248 114.246 114.554 -0.098 0.000 3.067 91 T HA 0.044 4.393 4.350 -0.002 0.000 0.261 91 T C 1.983 176.705 174.700 0.036 0.000 1.110 91 T CA -0.014 62.084 62.100 -0.004 0.000 1.113 91 T CB 0.524 69.430 68.868 0.064 0.000 0.917 91 T HN 0.080 nan 8.240 nan 0.000 0.499 92 I N 1.709 122.267 120.570 -0.021 0.000 2.585 92 I HA -0.006 4.163 4.170 -0.002 0.000 0.254 92 I C 2.443 178.575 176.117 0.025 0.000 1.129 92 I CA 0.640 61.957 61.300 0.029 0.000 1.455 92 I CB -0.852 37.153 38.000 0.010 0.000 1.111 92 I HN 0.198 nan 8.210 nan 0.000 0.433 93 S N 1.114 116.831 115.700 0.028 0.000 2.365 93 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 93 S C 2.147 176.717 174.600 -0.050 0.000 1.039 93 S CA 1.501 59.729 58.200 0.046 0.000 1.033 93 S CB -0.482 62.766 63.200 0.079 0.000 0.887 93 S HN 0.269 nan 8.310 nan 0.000 0.447 94 V N 1.989 121.844 119.914 -0.098 0.000 2.379 94 V HA -0.087 4.031 4.120 -0.002 0.000 0.245 94 V C 2.008 177.805 176.094 -0.495 0.000 1.044 94 V CA 1.358 63.510 62.300 -0.248 0.000 1.036 94 V CB -0.771 30.937 31.823 -0.192 0.000 0.664 94 V HN 0.475 nan 8.190 nan 0.000 0.453 95 I N 0.201 120.605 120.570 -0.277 0.000 2.546 95 I HA -0.135 4.034 4.170 -0.002 0.000 0.255 95 I C 2.350 178.376 176.117 -0.152 0.000 1.163 95 I CA 0.998 62.159 61.300 -0.232 0.000 1.457 95 I CB -0.519 37.514 38.000 0.055 0.000 1.092 95 I HN 0.197 nan 8.210 nan 0.000 0.434 96 S N 0.436 116.078 115.700 -0.097 0.000 2.493 96 S HA -0.164 4.305 4.470 -0.002 0.000 0.243 96 S C 2.090 176.660 174.600 -0.051 0.000 0.991 96 S CA 1.855 60.035 58.200 -0.035 0.000 0.957 96 S CB -0.486 62.713 63.200 -0.001 0.000 0.756 96 S HN 0.705 nan 8.310 nan 0.000 0.521 97 T N -0.722 113.745 114.554 -0.144 0.000 2.953 97 T HA 0.023 4.371 4.350 -0.002 0.000 0.247 97 T C 1.616 176.343 174.700 0.045 0.000 1.029 97 T CA 0.325 62.377 62.100 -0.080 0.000 1.144 97 T CB -0.490 68.299 68.868 -0.131 0.000 0.870 97 T HN 0.394 nan 8.240 nan 0.000 0.446 98 Y N 3.422 123.743 120.300 0.036 0.000 2.220 98 Y HA 0.298 4.847 4.550 -0.002 0.000 0.291 98 Y C 1.742 177.658 175.900 0.028 0.000 1.129 98 Y CA -0.324 57.794 58.100 0.031 0.000 1.161 98 Y CB -1.373 37.108 38.460 0.035 0.000 0.997 98 Y HN 0.245 nan 8.280 nan 0.000 0.522 99 V N -1.063 118.978 119.914 0.212 0.000 2.904 99 V HA 0.260 4.379 4.120 -0.002 0.000 0.305 99 V C 0.480 176.616 176.094 0.071 0.000 1.067 99 V CA -0.769 61.606 62.300 0.124 0.000 1.044 99 V CB 1.469 33.357 31.823 0.109 0.000 1.050 99 V HN 0.098 nan 8.190 nan 0.000 0.475 100 D N 1.498 121.930 120.400 0.053 0.000 2.354 100 D HA 0.473 5.112 4.640 -0.002 0.000 0.209 100 D C 0.558 176.867 176.300 0.015 0.000 1.015 100 D CA 1.471 55.492 54.000 0.033 0.000 0.867 100 D CB 1.134 41.956 40.800 0.036 0.000 0.933 100 D HN 0.997 nan 8.370 nan 0.000 0.520 101 A N -0.183 122.647 122.820 0.016 0.000 2.540 101 A HA 0.673 4.992 4.320 -0.002 0.000 0.291 101 A C -1.763 175.817 177.584 -0.008 0.000 1.083 101 A CA -0.607 51.431 52.037 0.002 0.000 0.650 101 A CB 1.012 20.009 19.000 -0.005 0.000 1.292 101 A HN -0.006 nan 8.150 nan 0.000 0.435 102 I N 0.377 120.929 120.570 -0.030 0.000 2.586 102 I HA 0.431 4.599 4.170 -0.002 0.000 0.288 102 I C -1.247 174.781 176.117 -0.149 0.000 1.147 102 I CA -0.733 60.526 61.300 -0.069 0.000 1.047 102 I CB 2.058 40.041 38.000 -0.029 0.000 1.244 102 I HN 0.395 nan 8.210 nan 0.000 0.429 103 V N 7.436 127.192 119.914 -0.262 0.000 2.459 103 V HA 0.637 4.755 4.120 -0.002 0.000 0.295 103 V C -0.096 175.705 176.094 -0.488 0.000 1.029 103 V CA -0.338 61.680 62.300 -0.469 0.000 0.874 103 V CB 1.894 33.245 31.823 -0.786 0.000 0.985 103 V HN 0.753 nan 8.190 nan 0.000 0.438 104 M N 4.866 124.187 119.600 -0.464 0.000 2.664 104 M HA 0.808 5.287 4.480 -0.002 0.000 0.279 104 M C -1.184 174.844 176.300 -0.454 0.000 1.275 104 M CA -1.069 53.973 55.300 -0.431 0.000 0.829 104 M CB 2.667 35.216 32.600 -0.085 0.000 1.727 104 M HN 0.474 nan 8.290 nan 0.000 0.459 105 R N 0.564 120.842 120.500 -0.370 0.000 2.725 105 R HA 0.660 4.999 4.340 -0.002 0.000 0.277 105 R C -1.955 174.421 176.300 0.128 0.000 0.987 105 R CA -0.330 55.639 56.100 -0.218 0.000 0.901 105 R CB 1.733 31.794 30.300 -0.398 0.000 1.207 105 R HN 0.883 nan 8.270 nan 0.000 0.463 106 H N 3.062 122.133 119.070 0.002 0.000 3.064 106 H HA 0.293 4.848 4.556 -0.002 0.000 0.352 106 H C -2.532 172.799 175.328 0.005 0.000 1.260 106 H CA -1.871 54.198 56.048 0.036 0.000 1.160 106 H CB 2.686 32.410 29.762 -0.064 0.000 1.879 106 H HN 0.385 nan 8.280 nan 0.000 0.544 107 P HA -0.063 nan 4.420 nan 0.000 0.212 107 P C -0.209 177.223 177.300 0.221 0.000 1.180 107 P CA 1.247 64.448 63.100 0.169 0.000 0.906 107 P CB 0.404 32.129 31.700 0.041 0.000 0.782 108 Q N 0.112 120.103 119.800 0.317 0.000 2.394 108 Q HA 0.139 4.478 4.340 -0.002 0.000 0.248 108 Q C -0.127 175.843 176.000 -0.050 0.000 0.992 108 Q CA 0.081 55.920 55.803 0.059 0.000 0.888 108 Q CB 0.253 28.983 28.738 -0.013 0.000 1.257 108 Q HN 0.154 nan 8.270 nan 0.000 0.462 109 E N -0.203 119.967 120.200 -0.050 0.000 2.373 109 E HA 0.321 4.669 4.350 -0.002 0.000 0.263 109 E C 0.758 177.294 176.600 -0.106 0.000 1.073 109 E CA 0.759 57.123 56.400 -0.059 0.000 0.894 109 E CB 0.665 30.349 29.700 -0.026 0.000 1.008 109 E HN 0.777 nan 8.360 nan 0.000 0.420 110 G N 1.557 110.298 108.800 -0.098 0.000 2.267 110 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.257 110 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.257 110 G C 1.292 176.094 174.900 -0.163 0.000 0.998 110 G CA 0.808 45.843 45.100 -0.108 0.000 0.620 110 G HN 0.722 nan 8.290 nan 0.000 0.529 111 A N 0.651 123.312 122.820 -0.264 0.000 1.929 111 A HA 0.052 4.370 4.320 -0.002 0.000 0.221 111 A C 2.927 180.354 177.584 -0.261 0.000 1.211 111 A CA 3.790 55.582 52.037 -0.408 0.000 0.657 111 A CB -1.190 17.351 19.000 -0.765 0.000 0.827 111 A HN 2.036 nan 8.150 nan 0.000 0.462 112 A N -1.048 121.660 122.820 -0.186 0.000 1.877 112 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 112 A C 2.165 179.658 177.584 -0.152 0.000 1.186 112 A CA 2.227 54.176 52.037 -0.146 0.000 0.620 112 A CB -0.475 18.459 19.000 -0.112 0.000 0.822 112 A HN 0.494 nan 8.150 nan 0.000 0.443 113 R N -0.239 120.184 120.500 -0.127 0.000 2.097 113 R HA -0.131 4.207 4.340 -0.002 0.000 0.236 113 R C 2.053 178.299 176.300 -0.090 0.000 1.135 113 R CA 2.003 58.037 56.100 -0.110 0.000 0.934 113 R CB -1.062 29.193 30.300 -0.076 0.000 0.846 113 R HN 0.514 nan 8.270 nan 0.000 0.431 114 L N -0.172 121.009 121.223 -0.070 0.000 2.013 114 L HA -0.234 4.104 4.340 -0.002 0.000 0.212 114 L C 2.198 179.114 176.870 0.076 0.000 1.073 114 L CA 2.094 56.942 54.840 0.013 0.000 0.753 114 L CB -0.625 41.406 42.059 -0.046 0.000 0.890 114 L HN 0.386 nan 8.230 nan 0.000 0.432 115 A N -1.415 121.383 122.820 -0.037 0.000 1.927 115 A HA -0.307 4.011 4.320 -0.002 0.000 0.220 115 A C 2.284 179.874 177.584 0.009 0.000 1.185 115 A CA 2.580 54.608 52.037 -0.015 0.000 0.639 115 A CB -1.295 17.657 19.000 -0.080 0.000 0.820 115 A HN 0.526 nan 8.150 nan 0.000 0.451 116 T N -0.387 114.092 114.554 -0.126 0.000 2.803 116 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 116 T C 1.708 176.408 174.700 0.000 0.000 1.052 116 T CA 1.776 63.742 62.100 -0.223 0.000 1.136 116 T CB -0.260 68.361 68.868 -0.412 0.000 0.864 116 T HN 0.719 nan 8.240 nan 0.000 0.467 117 E N 0.008 120.228 120.200 0.033 0.000 2.046 117 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 117 E C 1.393 177.888 176.600 -0.175 0.000 0.982 117 E CA 1.012 57.359 56.400 -0.087 0.000 0.800 117 E CB -0.112 29.490 29.700 -0.164 0.000 0.756 117 E HN 0.525 nan 8.360 nan 0.000 0.449 118 F N 0.650 120.582 119.950 -0.031 0.000 2.765 118 F HA 0.073 4.599 4.527 -0.002 0.000 0.302 118 F C 2.234 178.026 175.800 -0.014 0.000 1.111 118 F CA 0.287 58.273 58.000 -0.023 0.000 1.359 118 F CB -0.293 38.687 39.000 -0.032 0.000 1.097 118 F HN -0.065 nan 8.300 nan 0.000 0.577 119 S N -0.732 115.063 115.700 0.157 0.000 2.469 119 S HA 0.134 4.602 4.470 -0.002 0.000 0.238 119 S C 2.079 176.730 174.600 0.084 0.000 0.998 119 S CA 0.811 59.080 58.200 0.116 0.000 0.957 119 S CB -0.700 62.581 63.200 0.135 0.000 0.764 119 S HN 0.604 nan 8.310 nan 0.000 0.514 120 G N 3.164 111.999 108.800 0.059 0.000 5.356 120 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.309 120 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.309 120 G C 0.365 175.275 174.900 0.017 0.000 1.451 120 G CA 0.512 45.626 45.100 0.024 0.000 0.978 120 G HN 1.249 nan 8.290 nan 0.000 0.771 121 N N -0.861 117.846 118.700 0.012 0.000 2.278 121 N HA 0.210 4.949 4.740 -0.002 0.000 0.239 121 N C -0.590 174.896 175.510 -0.040 0.000 1.411 121 N CA 0.635 53.670 53.050 -0.027 0.000 0.908 121 N CB -0.086 38.383 38.487 -0.030 0.000 1.307 121 N HN 0.881 nan 8.380 nan 0.000 0.522 122 V N 1.994 121.911 119.914 0.005 0.000 2.394 122 V HA 0.483 4.602 4.120 -0.002 0.000 0.282 122 V C -2.193 173.927 176.094 0.044 0.000 1.031 122 V CA -1.528 60.775 62.300 0.006 0.000 0.881 122 V CB 1.557 33.396 31.823 0.026 0.000 0.982 122 V HN -0.016 nan 8.190 nan 0.000 0.451 123 P HA 0.132 nan 4.420 nan 0.000 0.265 123 P C -0.690 176.687 177.300 0.129 0.000 1.193 123 P CA 0.315 63.440 63.100 0.041 0.000 0.765 123 P CB 0.821 32.487 31.700 -0.056 0.000 0.823 124 V N 4.755 124.827 119.914 0.264 0.000 2.769 124 V HA 0.663 4.781 4.120 -0.002 0.000 0.312 124 V C -1.611 174.508 176.094 0.042 0.000 1.061 124 V CA -0.923 61.414 62.300 0.061 0.000 0.931 124 V CB 1.682 33.474 31.823 -0.052 0.000 1.010 124 V HN 0.181 nan 8.190 nan 0.000 0.433 125 L N 4.865 126.060 121.223 -0.048 0.000 2.406 125 L HA 0.505 4.843 4.340 -0.002 0.000 0.270 125 L C -0.237 176.580 176.870 -0.089 0.000 0.982 125 L CA -0.285 54.535 54.840 -0.034 0.000 0.843 125 L CB 1.525 43.576 42.059 -0.013 0.000 1.225 125 L HN 0.801 nan 8.230 nan 0.000 0.412 126 N N 2.317 120.996 118.700 -0.034 0.000 2.468 126 N HA 0.405 5.144 4.740 -0.002 0.000 0.265 126 N C 0.238 175.766 175.510 0.030 0.000 1.199 126 N CA 0.442 53.470 53.050 -0.037 0.000 0.928 126 N CB 1.295 39.775 38.487 -0.011 0.000 1.059 126 N HN 0.708 nan 8.380 nan 0.000 0.467 127 A N 2.602 125.391 122.820 -0.051 0.000 2.643 127 A HA 0.568 4.887 4.320 -0.002 0.000 0.295 127 A C 0.519 178.023 177.584 -0.134 0.000 1.065 127 A CA 0.040 52.118 52.037 0.069 0.000 0.986 127 A CB -0.652 18.341 19.000 -0.012 0.000 1.212 127 A HN 0.902 nan 8.150 nan 0.000 0.516 128 G N 1.347 110.065 108.800 -0.138 0.000 2.596 128 G HA2 0.138 4.096 3.960 -0.002 0.000 0.233 128 G HA3 0.138 4.096 3.960 -0.002 0.000 0.233 128 G C -1.012 173.860 174.900 -0.045 0.000 2.234 128 G CA -0.197 44.788 45.100 -0.193 0.000 0.878 128 G HN 0.505 nan 8.290 nan 0.000 0.491 129 D N 1.405 121.802 120.400 -0.004 0.000 2.347 129 D HA 0.522 5.160 4.640 -0.002 0.000 0.235 129 D C 1.208 177.523 176.300 0.026 0.000 1.149 129 D CA 0.522 54.528 54.000 0.011 0.000 0.850 129 D CB 1.077 41.862 40.800 -0.026 0.000 1.061 129 D HN 1.332 nan 8.370 nan 0.000 0.487 130 G N 3.332 112.159 108.800 0.045 0.000 2.582 130 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.300 130 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.300 130 G C 0.608 175.536 174.900 0.047 0.000 1.300 130 G CA 0.755 45.880 45.100 0.042 0.000 0.959 130 G HN 1.176 nan 8.290 nan 0.000 0.548 131 S N 0.152 115.885 115.700 0.054 0.000 2.618 131 S HA 0.270 4.738 4.470 -0.002 0.000 0.242 131 S C 1.086 175.747 174.600 0.102 0.000 0.972 131 S CA 0.869 59.119 58.200 0.083 0.000 1.004 131 S CB 0.340 63.601 63.200 0.101 0.000 0.778 131 S HN 0.837 nan 8.310 nan 0.000 0.459 132 N N 1.190 119.937 118.700 0.077 0.000 2.335 132 N HA 0.139 4.878 4.740 -0.002 0.000 0.197 132 N C 0.153 175.722 175.510 0.099 0.000 1.045 132 N CA 0.845 53.942 53.050 0.078 0.000 0.928 132 N CB 0.278 38.786 38.487 0.036 0.000 1.118 132 N HN 0.232 nan 8.380 nan 0.000 0.471 133 Q N -1.053 118.801 119.800 0.090 0.000 2.451 133 Q HA 0.257 4.596 4.340 -0.002 0.000 0.281 133 Q C -1.395 174.720 176.000 0.192 0.000 1.099 133 Q CA -0.457 55.418 55.803 0.120 0.000 0.806 133 Q CB 1.815 30.605 28.738 0.087 0.000 1.419 133 Q HN 0.540 nan 8.270 nan 0.000 0.427 134 H N 1.297 120.405 119.070 0.064 0.000 3.225 134 H HA 0.161 4.716 4.556 -0.002 0.000 0.205 134 H C -2.132 173.250 175.328 0.090 0.000 1.314 134 H CA -1.372 54.726 56.048 0.084 0.000 1.336 134 H CB 0.431 30.244 29.762 0.085 0.000 2.276 134 H HN 0.282 nan 8.280 nan 0.000 0.535 135 P HA -0.238 nan 4.420 nan 0.000 0.217 135 P C 1.388 178.723 177.300 0.059 0.000 1.162 135 P CA 2.617 65.776 63.100 0.098 0.000 0.901 135 P CB -0.072 31.698 31.700 0.116 0.000 0.793 136 T N -1.557 113.081 114.554 0.140 0.000 2.751 136 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 136 T C 2.014 176.694 174.700 -0.032 0.000 1.045 136 T CA 1.932 64.093 62.100 0.103 0.000 1.142 136 T CB -1.022 67.993 68.868 0.245 0.000 0.851 136 T HN 0.177 nan 8.240 nan 0.000 0.474 137 Q N 1.364 121.024 119.800 -0.234 0.000 1.990 137 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 137 Q C 2.490 178.435 176.000 -0.092 0.000 0.980 137 Q CA 2.225 57.864 55.803 -0.274 0.000 0.832 137 Q CB -1.233 27.113 28.738 -0.654 0.000 0.897 137 Q HN 0.476 nan 8.270 nan 0.000 0.427 138 T N 0.997 115.493 114.554 -0.096 0.000 2.685 138 T HA -0.183 4.165 4.350 -0.002 0.000 0.268 138 T C 1.627 176.341 174.700 0.023 0.000 1.034 138 T CA 1.637 63.717 62.100 -0.032 0.000 1.149 138 T CB -0.338 68.517 68.868 -0.022 0.000 0.860 138 T HN 0.170 nan 8.240 nan 0.000 0.449 139 L N 1.486 122.734 121.223 0.042 0.000 1.994 139 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 139 L C 2.366 179.321 176.870 0.142 0.000 1.071 139 L CA 1.238 56.129 54.840 0.086 0.000 0.745 139 L CB -0.798 41.307 42.059 0.076 0.000 0.892 139 L HN 0.344 nan 8.230 nan 0.000 0.431 140 L N -2.757 118.544 121.223 0.130 0.000 2.549 140 L HA -0.083 4.256 4.340 -0.002 0.000 0.229 140 L C 1.461 178.440 176.870 0.181 0.000 1.158 140 L CA 1.397 56.365 54.840 0.213 0.000 0.842 140 L CB -1.055 41.100 42.059 0.160 0.000 0.952 140 L HN 0.247 nan 8.230 nan 0.000 0.452 141 D N 1.677 122.155 120.400 0.130 0.000 2.107 141 D HA -0.066 4.573 4.640 -0.002 0.000 0.204 141 D C 2.252 178.613 176.300 0.101 0.000 0.978 141 D CA 1.795 55.873 54.000 0.130 0.000 0.852 141 D CB -0.077 40.769 40.800 0.077 0.000 1.008 141 D HN 0.481 nan 8.370 nan 0.000 0.458 142 L N -0.214 121.049 121.223 0.066 0.000 2.275 142 L HA 0.046 4.385 4.340 -0.002 0.000 0.215 142 L C 2.317 179.245 176.870 0.097 0.000 1.119 142 L CA 0.898 55.756 54.840 0.031 0.000 0.790 142 L CB -1.113 40.920 42.059 -0.043 0.000 0.919 142 L HN -0.032 nan 8.230 nan 0.000 0.443 143 F N 0.492 120.457 119.950 0.026 0.000 2.269 143 F HA -0.207 4.319 4.527 -0.002 0.000 0.301 143 F C 2.199 178.042 175.800 0.071 0.000 1.082 143 F CA 1.299 59.325 58.000 0.043 0.000 1.360 143 F CB 0.069 39.111 39.000 0.070 0.000 1.041 143 F HN 0.015 nan 8.300 nan 0.000 0.512 144 T N 1.020 115.512 114.554 -0.102 0.000 2.852 144 T HA -0.021 4.328 4.350 -0.002 0.000 0.256 144 T C 1.849 176.521 174.700 -0.047 0.000 1.038 144 T CA 1.438 63.465 62.100 -0.122 0.000 1.141 144 T CB -0.178 68.730 68.868 0.065 0.000 0.869 144 T HN 0.197 nan 8.240 nan 0.000 0.439 145 I N 1.192 121.762 120.570 0.000 0.000 2.208 145 I HA -0.202 3.966 4.170 -0.002 0.000 0.245 145 I C 2.734 178.816 176.117 -0.059 0.000 1.097 145 I CA 1.361 62.651 61.300 -0.016 0.000 1.363 145 I CB -0.336 37.663 38.000 -0.001 0.000 1.051 145 I HN 0.281 nan 8.210 nan 0.000 0.413 146 Q N 0.742 120.506 119.800 -0.060 0.000 2.119 146 Q HA -0.265 4.074 4.340 -0.002 0.000 0.201 146 Q C 2.122 178.086 176.000 -0.059 0.000 0.972 146 Q CA 1.501 57.271 55.803 -0.055 0.000 0.847 146 Q CB -0.027 28.707 28.738 -0.007 0.000 0.903 146 Q HN 0.492 nan 8.270 nan 0.000 0.433 147 E N -0.636 119.499 120.200 -0.108 0.000 2.401 147 E HA -0.131 4.217 4.350 -0.002 0.000 0.199 147 E C 1.083 177.622 176.600 -0.102 0.000 1.023 147 E CA 1.443 57.769 56.400 -0.122 0.000 0.859 147 E CB 0.235 29.778 29.700 -0.262 0.000 0.780 147 E HN 0.482 nan 8.360 nan 0.000 0.523 148 T N -2.641 111.839 114.554 -0.124 0.000 3.001 148 T HA 0.059 4.407 4.350 -0.002 0.000 0.251 148 T C 0.904 175.521 174.700 -0.138 0.000 1.040 148 T CA -0.349 61.643 62.100 -0.180 0.000 0.985 148 T CB 0.478 69.191 68.868 -0.258 0.000 1.011 148 T HN 0.067 nan 8.240 nan 0.000 0.509 149 Q N 0.690 120.434 119.800 -0.093 0.000 2.052 149 Q HA 0.281 4.619 4.340 -0.002 0.000 0.250 149 Q C 0.925 176.896 176.000 -0.049 0.000 0.851 149 Q CA -0.208 55.554 55.803 -0.069 0.000 1.029 149 Q CB -0.299 28.403 28.738 -0.060 0.000 1.274 149 Q HN 0.441 nan 8.270 nan 0.000 0.411 150 G N 3.134 111.908 108.800 -0.043 0.000 2.458 150 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.300 150 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.300 150 G C 0.156 175.043 174.900 -0.022 0.000 0.870 150 G CA 1.565 46.650 45.100 -0.025 0.000 0.987 150 G HN 0.660 nan 8.290 nan 0.000 0.503 151 R N -2.140 118.335 120.500 -0.042 0.000 2.858 151 R HA 0.310 4.649 4.340 -0.002 0.000 0.252 151 R C -0.681 175.561 176.300 -0.097 0.000 1.063 151 R CA -1.228 54.845 56.100 -0.045 0.000 0.955 151 R CB 0.140 30.429 30.300 -0.018 0.000 1.259 151 R HN -0.018 nan 8.270 nan 0.000 0.477 152 L N 2.005 123.131 121.223 -0.162 0.000 2.791 152 L HA 0.285 4.623 4.340 -0.002 0.000 0.239 152 L C -0.690 176.148 176.870 -0.054 0.000 1.203 152 L CA 0.438 55.098 54.840 -0.301 0.000 1.002 152 L CB -1.140 40.292 42.059 -1.045 0.000 1.295 152 L HN 0.798 nan 8.230 nan 0.000 0.504 153 D N -3.197 117.207 120.400 0.005 0.000 2.661 153 D HA 0.327 4.966 4.640 -0.002 0.000 0.228 153 D C 0.093 176.376 176.300 -0.029 0.000 1.183 153 D CA -0.644 53.377 54.000 0.035 0.000 0.844 153 D CB 0.878 41.734 40.800 0.093 0.000 1.555 153 D HN -0.057 nan 8.370 nan 0.000 0.453 154 N N -0.362 118.289 118.700 -0.081 0.000 2.926 154 N HA -0.135 4.603 4.740 -0.002 0.000 0.249 154 N C -1.044 174.336 175.510 -0.217 0.000 1.100 154 N CA 0.221 53.192 53.050 -0.132 0.000 0.777 154 N CB -1.039 37.417 38.487 -0.052 0.000 1.112 154 N HN 0.497 nan 8.380 nan 0.000 0.552 155 L N 0.855 121.934 121.223 -0.241 0.000 2.325 155 L HA 0.399 4.738 4.340 -0.002 0.000 0.278 155 L C 0.043 176.720 176.870 -0.322 0.000 1.023 155 L CA -0.590 54.131 54.840 -0.198 0.000 0.811 155 L CB 1.098 43.134 42.059 -0.038 0.000 1.249 155 L HN 0.072 nan 8.230 nan 0.000 0.431 156 H N 1.686 120.812 119.070 0.093 0.000 2.691 156 H HA 0.356 4.910 4.556 -0.002 0.000 0.281 156 H C -0.734 174.755 175.328 0.268 0.000 1.121 156 H CA -0.520 55.657 56.048 0.216 0.000 1.254 156 H CB 1.022 31.005 29.762 0.370 0.000 1.390 156 H HN 0.171 nan 8.280 nan 0.000 0.491 157 V N 2.360 122.490 119.914 0.360 0.000 2.406 157 V HA 0.486 4.604 4.120 -0.002 0.000 0.272 157 V C 0.508 176.857 176.094 0.425 0.000 1.043 157 V CA -0.699 61.810 62.300 0.348 0.000 0.915 157 V CB 0.968 32.986 31.823 0.325 0.000 0.988 157 V HN 0.861 nan 8.190 nan 0.000 0.466 158 A N 7.046 130.079 122.820 0.354 0.000 2.260 158 A HA 0.761 5.080 4.320 -0.002 0.000 0.308 158 A C -0.055 177.731 177.584 0.337 0.000 1.254 158 A CA -0.469 51.780 52.037 0.353 0.000 0.874 158 A CB 0.357 19.503 19.000 0.243 0.000 1.153 158 A HN 0.829 nan 8.150 nan 0.000 0.527 159 M N 4.641 124.470 119.600 0.382 0.000 2.561 159 M HA 0.210 4.688 4.480 -0.002 0.000 0.266 159 M C -0.644 175.806 176.300 0.250 0.000 1.080 159 M CA -0.254 55.246 55.300 0.334 0.000 0.993 159 M CB 0.566 33.356 32.600 0.317 0.000 1.303 159 M HN 0.456 nan 8.290 nan 0.000 0.462 160 V N 0.827 120.854 119.914 0.187 0.000 3.441 160 V HA 0.801 4.920 4.120 -0.002 0.000 0.300 160 V C 1.091 177.163 176.094 -0.037 0.000 1.091 160 V CA 0.389 62.748 62.300 0.098 0.000 1.099 160 V CB 0.868 32.779 31.823 0.147 0.000 1.138 160 V HN 0.995 nan 8.190 nan 0.000 0.471 161 G N 1.729 110.427 108.800 -0.170 0.000 2.482 161 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.214 161 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.214 161 G C -0.373 174.363 174.900 -0.273 0.000 1.271 161 G CA 0.153 45.119 45.100 -0.222 0.000 0.944 161 G HN 1.135 nan 8.290 nan 0.000 0.568 162 D N 1.594 121.880 120.400 -0.191 0.000 2.551 162 D HA 0.424 5.063 4.640 -0.002 0.000 0.223 162 D C 2.043 178.264 176.300 -0.132 0.000 1.144 162 D CA 0.117 54.026 54.000 -0.153 0.000 1.025 162 D CB -0.429 40.322 40.800 -0.082 0.000 1.085 162 D HN 0.569 nan 8.370 nan 0.000 0.506 163 L N 2.103 123.228 121.223 -0.163 0.000 1.970 163 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 163 L C 2.537 179.380 176.870 -0.046 0.000 1.071 163 L CA 0.910 55.660 54.840 -0.149 0.000 0.751 163 L CB -0.924 40.989 42.059 -0.243 0.000 0.889 163 L HN 0.369 nan 8.230 nan 0.000 0.432 164 K N 0.094 120.412 120.400 -0.138 0.000 1.987 164 K HA -0.303 4.016 4.320 -0.002 0.000 0.232 164 K C 2.171 178.714 176.600 -0.095 0.000 1.034 164 K CA 2.739 58.893 56.287 -0.221 0.000 1.013 164 K CB -0.447 31.794 32.500 -0.432 0.000 0.736 164 K HN 0.133 nan 8.250 nan 0.000 0.446 165 Y N -0.046 120.282 120.300 0.048 0.000 2.314 165 Y HA 0.166 4.714 4.550 -0.002 0.000 0.294 165 Y C 1.363 177.226 175.900 -0.060 0.000 1.119 165 Y CA 0.547 58.672 58.100 0.041 0.000 1.179 165 Y CB -0.853 37.606 38.460 -0.000 0.000 1.025 165 Y HN 0.252 nan 8.280 nan 0.000 0.541 166 G N 1.370 110.166 108.800 -0.008 0.000 2.138 166 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.244 166 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.244 166 G C 0.955 175.623 174.900 -0.386 0.000 1.166 166 G CA -0.142 44.873 45.100 -0.143 0.000 0.902 166 G HN 0.583 nan 8.290 nan 0.000 0.460 167 R N 0.415 120.801 120.500 -0.189 0.000 2.320 167 R HA 0.066 4.405 4.340 -0.002 0.000 0.211 167 R C 1.396 177.606 176.300 -0.151 0.000 0.931 167 R CA 1.000 56.992 56.100 -0.179 0.000 1.071 167 R CB 0.011 30.330 30.300 0.031 0.000 1.025 167 R HN 0.489 nan 8.270 nan 0.000 0.495 168 T N -3.341 111.117 114.554 -0.160 0.000 2.990 168 T HA 0.037 4.385 4.350 -0.002 0.000 0.249 168 T C 1.791 176.398 174.700 -0.154 0.000 1.039 168 T CA 0.283 62.337 62.100 -0.076 0.000 1.036 168 T CB 0.265 69.165 68.868 0.055 0.000 0.994 168 T HN 0.093 nan 8.240 nan 0.000 0.489 169 V N 1.663 121.447 119.914 -0.216 0.000 2.307 169 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 169 V C 2.259 178.237 176.094 -0.194 0.000 1.045 169 V CA 1.841 64.011 62.300 -0.218 0.000 1.024 169 V CB -1.256 30.477 31.823 -0.149 0.000 0.651 169 V HN 0.677 nan 8.190 nan 0.000 0.449 170 H N 1.591 120.517 119.070 -0.241 0.000 2.321 170 H HA -0.150 4.405 4.556 -0.003 0.000 0.295 170 H C 2.601 177.801 175.328 -0.213 0.000 1.102 170 H CA 1.762 57.649 56.048 -0.270 0.000 1.266 170 H CB -0.261 29.395 29.762 -0.176 0.000 1.363 170 H HN 0.654 nan 8.280 nan 0.000 0.492 171 S N 0.936 116.630 115.700 -0.010 0.000 2.362 171 S HA -0.094 4.375 4.470 -0.002 0.000 0.221 171 S C 2.110 176.651 174.600 -0.097 0.000 1.032 171 S CA 0.577 58.759 58.200 -0.031 0.000 0.973 171 S CB -0.425 62.770 63.200 -0.009 0.000 0.849 171 S HN 0.087 nan 8.310 nan 0.000 0.465 172 L N 2.336 123.456 121.223 -0.171 0.000 2.131 172 L HA -0.054 4.284 4.340 -0.002 0.000 0.210 172 L C 2.435 179.149 176.870 -0.260 0.000 1.092 172 L CA 1.681 56.381 54.840 -0.234 0.000 0.759 172 L CB -1.444 40.361 42.059 -0.423 0.000 0.903 172 L HN 0.310 nan 8.230 nan 0.000 0.435 173 T N -1.459 112.903 114.554 -0.320 0.000 2.643 173 T HA -0.253 4.095 4.350 -0.002 0.000 0.264 173 T C 1.721 176.234 174.700 -0.311 0.000 1.045 173 T CA 1.512 63.317 62.100 -0.492 0.000 1.155 173 T CB -0.163 68.413 68.868 -0.486 0.000 0.863 173 T HN 0.276 nan 8.240 nan 0.000 0.420 174 Q N 0.873 120.564 119.800 -0.182 0.000 2.028 174 Q HA -0.242 4.096 4.340 -0.002 0.000 0.213 174 Q C 2.454 178.453 176.000 -0.001 0.000 1.017 174 Q CA 2.416 58.175 55.803 -0.073 0.000 0.875 174 Q CB -0.758 27.960 28.738 -0.033 0.000 0.962 174 Q HN 0.538 nan 8.270 nan 0.000 0.413 175 A N -0.014 122.818 122.820 0.020 0.000 1.884 175 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 175 A C 2.104 179.833 177.584 0.241 0.000 1.197 175 A CA 1.961 54.072 52.037 0.123 0.000 0.637 175 A CB -1.061 17.993 19.000 0.089 0.000 0.827 175 A HN 0.486 nan 8.150 nan 0.000 0.450 176 L N -1.192 120.114 121.223 0.139 0.000 2.201 176 L HA -0.090 4.248 4.340 -0.002 0.000 0.212 176 L C 2.164 179.277 176.870 0.404 0.000 1.105 176 L CA 0.710 55.714 54.840 0.272 0.000 0.775 176 L CB -0.359 41.816 42.059 0.193 0.000 0.913 176 L HN 0.436 nan 8.230 nan 0.000 0.440 177 A N -0.335 122.656 122.820 0.286 0.000 2.840 177 A HA 0.139 4.457 4.320 -0.002 0.000 0.269 177 A C 1.249 178.920 177.584 0.144 0.000 1.439 177 A CA 0.051 52.272 52.037 0.306 0.000 1.083 177 A CB -0.333 18.840 19.000 0.288 0.000 1.019 177 A HN 0.300 nan 8.150 nan 0.000 0.607 178 K N -1.220 119.255 120.400 0.124 0.000 2.538 178 K HA 0.277 4.596 4.320 -0.002 0.000 0.215 178 K C -0.825 175.572 176.600 -0.339 0.000 1.345 178 K CA 0.133 56.354 56.287 -0.111 0.000 0.985 178 K CB 0.674 33.056 32.500 -0.198 0.000 1.116 178 K HN 0.473 nan 8.250 nan 0.000 0.582 179 F N 1.446 121.428 119.950 0.054 0.000 2.497 179 F HA 0.287 4.812 4.527 -0.003 0.000 0.331 179 F C 0.327 176.142 175.800 0.024 0.000 1.060 179 F CA -1.008 57.014 58.000 0.037 0.000 0.989 179 F CB 1.064 40.088 39.000 0.041 0.000 1.245 179 F HN -0.215 nan 8.300 nan 0.000 0.486 180 D N -0.619 119.881 120.400 0.167 0.000 2.312 180 D HA 0.437 5.076 4.640 -0.002 0.000 0.248 180 D C 0.419 176.725 176.300 0.009 0.000 1.086 180 D CA 0.553 54.591 54.000 0.063 0.000 0.948 180 D CB 1.003 41.820 40.800 0.028 0.000 1.162 180 D HN 0.822 nan 8.370 nan 0.000 0.446 181 G N 1.136 109.906 108.800 -0.050 0.000 2.341 181 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.292 181 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.292 181 G C -0.378 174.381 174.900 -0.236 0.000 1.021 181 G CA -0.258 44.766 45.100 -0.127 0.000 0.905 181 G HN 0.504 nan 8.290 nan 0.000 0.508 182 N N 0.180 118.716 118.700 -0.273 0.000 2.437 182 N HA 0.235 4.974 4.740 -0.002 0.000 0.243 182 N C 0.383 175.272 175.510 -1.034 0.000 1.041 182 N CA -0.279 52.479 53.050 -0.486 0.000 0.940 182 N CB 0.898 39.300 38.487 -0.142 0.000 1.133 182 N HN 0.467 nan 8.380 nan 0.000 0.506 183 R N 3.335 123.357 120.500 -0.797 0.000 2.202 183 R HA 0.240 4.578 4.340 -0.002 0.000 0.334 183 R C -0.993 174.854 176.300 -0.755 0.000 1.036 183 R CA -0.231 55.400 56.100 -0.782 0.000 0.878 183 R CB 0.137 30.169 30.300 -0.446 0.000 1.067 183 R HN 0.333 nan 8.270 nan 0.000 0.457 184 F N 5.373 125.074 119.950 -0.414 0.000 2.375 184 F HA 0.329 4.855 4.527 -0.001 0.000 0.361 184 F C -0.673 174.598 175.800 -0.882 0.000 1.117 184 F CA -1.091 56.646 58.000 -0.438 0.000 1.037 184 F CB 0.836 39.705 39.000 -0.219 0.000 1.192 184 F HN 0.377 nan 8.300 nan 0.000 0.452 185 Y N 2.575 122.735 120.300 -0.232 0.000 2.320 185 Y HA 0.428 4.976 4.550 -0.003 0.000 0.334 185 Y C -0.548 175.206 175.900 -0.243 0.000 1.055 185 Y CA -1.169 56.728 58.100 -0.339 0.000 1.143 185 Y CB 0.588 39.010 38.460 -0.063 0.000 1.193 185 Y HN 0.361 nan 8.280 nan 0.000 0.477 186 F N 3.870 123.943 119.950 0.205 0.000 2.291 186 F HA 0.370 4.896 4.527 -0.001 0.000 0.368 186 F C -0.575 175.317 175.800 0.153 0.000 1.085 186 F CA -1.880 56.215 58.000 0.158 0.000 1.165 186 F CB -0.082 38.989 39.000 0.119 0.000 1.429 186 F HN 0.293 nan 8.300 nan 0.000 0.503 187 I N 3.381 124.172 120.570 0.369 0.000 2.372 187 I HA 0.444 4.613 4.170 -0.002 0.000 0.298 187 I C 0.381 176.510 176.117 0.019 0.000 1.137 187 I CA 0.123 61.625 61.300 0.336 0.000 1.314 187 I CB -0.488 37.756 38.000 0.407 0.000 1.444 187 I HN 0.548 nan 8.210 nan 0.000 0.541 188 A N 6.875 129.680 122.820 -0.025 0.000 2.594 188 A HA 0.866 5.184 4.320 -0.002 0.000 0.295 188 A C -2.910 174.558 177.584 -0.194 0.000 1.071 188 A CA -1.495 50.299 52.037 -0.405 0.000 0.685 188 A CB 1.081 19.947 19.000 -0.224 0.000 1.285 188 A HN 0.343 nan 8.150 nan 0.000 0.405 189 P HA 0.087 nan 4.420 nan 0.000 0.269 189 P C 0.462 177.772 177.300 0.018 0.000 1.209 189 P CA -0.035 63.073 63.100 0.013 0.000 0.776 189 P CB 0.647 32.326 31.700 -0.035 0.000 0.876 190 D N 2.831 123.276 120.400 0.074 0.000 2.116 190 D HA -0.242 4.397 4.640 -0.002 0.000 0.193 190 D C 1.338 177.645 176.300 0.011 0.000 0.998 190 D CA 1.880 55.910 54.000 0.051 0.000 0.836 190 D CB -0.113 40.726 40.800 0.065 0.000 0.951 190 D HN 0.368 nan 8.370 nan 0.000 0.449 191 A N 0.009 122.837 122.820 0.013 0.000 2.248 191 A HA 0.076 4.395 4.320 -0.002 0.000 0.210 191 A C 1.469 179.024 177.584 -0.048 0.000 1.174 191 A CA 0.472 52.506 52.037 -0.004 0.000 0.750 191 A CB -0.201 18.809 19.000 0.018 0.000 0.780 191 A HN 0.414 nan 8.150 nan 0.000 0.478 192 L N -0.752 120.421 121.223 -0.083 0.000 2.613 192 L HA 0.375 4.714 4.340 -0.002 0.000 0.275 192 L C 0.439 177.211 176.870 -0.163 0.000 1.453 192 L CA -0.518 54.235 54.840 -0.146 0.000 0.725 192 L CB 0.441 42.414 42.059 -0.142 0.000 1.013 192 L HN 0.245 nan 8.230 nan 0.000 0.520 193 A N 0.464 123.200 122.820 -0.140 0.000 2.262 193 A HA 0.592 4.911 4.320 -0.002 0.000 0.273 193 A C 0.161 177.624 177.584 -0.201 0.000 1.202 193 A CA -0.243 51.719 52.037 -0.124 0.000 0.811 193 A CB 0.369 19.324 19.000 -0.074 0.000 1.159 193 A HN 0.381 nan 8.150 nan 0.000 0.505 194 M N -0.513 118.945 119.600 -0.235 0.000 2.198 194 M HA 0.358 4.837 4.480 -0.002 0.000 0.315 194 M C -2.206 173.875 176.300 -0.365 0.000 1.134 194 M CA -1.884 53.183 55.300 -0.389 0.000 1.171 194 M CB 0.035 32.311 32.600 -0.541 0.000 1.413 194 M HN 0.184 nan 8.290 nan 0.000 0.467 195 P HA 0.198 nan 4.420 nan 0.000 0.208 195 P C -0.255 176.816 177.300 -0.383 0.000 1.837 195 P CA -0.150 62.712 63.100 -0.396 0.000 0.953 195 P CB 0.476 31.879 31.700 -0.494 0.000 1.870 196 Q N 1.678 121.294 119.800 -0.307 0.000 2.532 196 Q HA -0.337 4.001 4.340 -0.002 0.000 0.229 196 Q C 1.494 177.350 176.000 -0.240 0.000 2.384 196 Q CA 2.983 58.647 55.803 -0.232 0.000 0.913 196 Q CB -2.062 26.625 28.738 -0.085 0.000 0.758 196 Q HN 0.508 nan 8.270 nan 0.000 0.549 197 Y N -1.029 119.153 120.300 -0.196 0.000 2.298 197 Y HA -0.151 4.397 4.550 -0.002 0.000 0.287 197 Y C 1.764 177.543 175.900 -0.202 0.000 1.164 197 Y CA 1.311 59.311 58.100 -0.167 0.000 1.229 197 Y CB -0.497 37.875 38.460 -0.146 0.000 0.977 197 Y HN 0.286 nan 8.280 nan 0.000 0.538 198 I N 0.486 120.453 120.570 -1.006 0.000 2.233 198 I HA -0.229 3.939 4.170 -0.002 0.000 0.243 198 I C 2.445 178.245 176.117 -0.529 0.000 1.093 198 I CA 1.055 61.850 61.300 -0.843 0.000 1.380 198 I CB -0.452 36.966 38.000 -0.971 0.000 1.067 198 I HN 0.257 nan 8.210 nan 0.000 0.413 199 L N -0.050 120.827 121.223 -0.577 0.000 1.990 199 L HA -0.290 4.048 4.340 -0.002 0.000 0.213 199 L C 2.226 178.910 176.870 -0.311 0.000 1.072 199 L CA 1.492 55.946 54.840 -0.643 0.000 0.755 199 L CB -0.915 40.732 42.059 -0.687 0.000 0.889 199 L HN 0.274 nan 8.230 nan 0.000 0.432 200 D N -0.192 120.112 120.400 -0.159 0.000 2.116 200 D HA -0.231 4.407 4.640 -0.002 0.000 0.193 200 D C 2.139 178.435 176.300 -0.006 0.000 0.998 200 D CA 1.471 55.455 54.000 -0.026 0.000 0.836 200 D CB -0.195 40.607 40.800 0.003 0.000 0.951 200 D HN 0.244 nan 8.370 nan 0.000 0.449 201 M N 0.467 120.045 119.600 -0.036 0.000 2.296 201 M HA -0.096 4.383 4.480 -0.002 0.000 0.265 201 M C 1.908 178.210 176.300 0.004 0.000 1.064 201 M CA 0.957 56.252 55.300 -0.009 0.000 1.109 201 M CB -0.591 32.000 32.600 -0.015 0.000 1.396 201 M HN 0.021 nan 8.290 nan 0.000 0.430 202 L N 0.233 121.435 121.223 -0.035 0.000 2.044 202 L HA -0.186 4.153 4.340 -0.002 0.000 0.205 202 L C 2.086 179.061 176.870 0.174 0.000 1.075 202 L CA 1.414 56.283 54.840 0.048 0.000 0.747 202 L CB -0.540 41.444 42.059 -0.123 0.000 0.903 202 L HN 0.204 nan 8.230 nan 0.000 0.435 203 D N -0.295 120.230 120.400 0.209 0.000 2.219 203 D HA -0.179 4.460 4.640 -0.002 0.000 0.205 203 D C 2.053 178.432 176.300 0.132 0.000 0.970 203 D CA 0.849 55.000 54.000 0.251 0.000 0.851 203 D CB 0.172 41.142 40.800 0.282 0.000 0.943 203 D HN 0.335 nan 8.370 nan 0.000 0.488 204 E N -0.069 120.186 120.200 0.091 0.000 2.204 204 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 204 E C 1.819 178.450 176.600 0.053 0.000 0.990 204 E CA 0.705 57.140 56.400 0.059 0.000 0.821 204 E CB 0.282 30.006 29.700 0.041 0.000 0.750 204 E HN 0.101 nan 8.360 nan 0.000 0.477 205 K N -0.784 119.656 120.400 0.067 0.000 2.098 205 K HA 0.025 4.343 4.320 -0.002 0.000 0.203 205 K C 1.155 177.788 176.600 0.054 0.000 1.051 205 K CA 0.987 57.307 56.287 0.056 0.000 0.957 205 K CB 0.189 32.733 32.500 0.073 0.000 0.738 205 K HN 0.214 nan 8.250 nan 0.000 0.447 206 G N 1.916 110.766 108.800 0.083 0.000 2.683 206 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.234 206 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.234 206 G C -0.327 174.603 174.900 0.050 0.000 1.135 206 G CA -0.302 44.837 45.100 0.064 0.000 0.975 206 G HN 0.140 nan 8.290 nan 0.000 0.511 207 I N 0.268 120.909 120.570 0.118 0.000 2.648 207 I HA 0.754 4.923 4.170 -0.002 0.000 0.304 207 I C 0.786 176.961 176.117 0.097 0.000 1.009 207 I CA -1.050 60.292 61.300 0.070 0.000 1.114 207 I CB 2.128 40.222 38.000 0.156 0.000 1.293 207 I HN 0.413 nan 8.210 nan 0.000 0.449 208 A N 5.782 128.517 122.820 -0.141 0.000 2.320 208 A HA 0.548 4.867 4.320 -0.002 0.000 0.287 208 A C -0.808 176.603 177.584 -0.289 0.000 1.181 208 A CA -0.328 51.535 52.037 -0.289 0.000 0.831 208 A CB 0.146 18.939 19.000 -0.345 0.000 1.102 208 A HN 0.830 nan 8.150 nan 0.000 0.513 209 W N 2.275 123.368 121.300 -0.346 0.000 2.073 209 W HA 0.361 5.020 4.660 -0.002 0.000 0.295 209 W C -0.759 175.490 176.519 -0.450 0.000 1.005 209 W CA -0.889 56.157 57.345 -0.499 0.000 1.451 209 W CB -0.834 28.442 29.460 -0.306 0.000 1.515 209 W HN 0.583 nan 8.180 nan 0.000 0.341 210 S N 2.486 117.886 115.700 -0.499 0.000 2.466 210 S HA 0.328 4.796 4.470 -0.002 0.000 0.286 210 S C 0.435 174.783 174.600 -0.420 0.000 1.221 210 S CA -0.316 57.652 58.200 -0.388 0.000 1.091 210 S CB 0.871 63.941 63.200 -0.217 0.000 0.956 210 S HN 0.417 nan 8.310 nan 0.000 0.501 211 L N 4.235 125.366 121.223 -0.153 0.000 2.485 211 L HA 0.207 4.545 4.340 -0.002 0.000 0.275 211 L C 0.377 177.237 176.870 -0.018 0.000 1.207 211 L CA 0.298 55.158 54.840 0.033 0.000 0.855 211 L CB -0.009 42.169 42.059 0.199 0.000 1.114 211 L HN 0.660 nan 8.230 nan 0.000 0.485 212 H N 0.264 119.477 119.070 0.238 0.000 2.679 212 H HA 0.235 4.790 4.556 -0.003 0.000 0.360 212 H C 0.419 175.899 175.328 0.254 0.000 1.105 212 H CA -0.871 55.302 56.048 0.209 0.000 1.196 212 H CB 2.107 31.984 29.762 0.191 0.000 1.636 212 H HN 0.592 nan 8.280 nan 0.000 0.531 213 S N 1.000 116.906 115.700 0.344 0.000 2.388 213 S HA 0.038 4.506 4.470 -0.002 0.000 0.223 213 S C 0.961 175.661 174.600 0.167 0.000 1.034 213 S CA 0.206 58.564 58.200 0.264 0.000 0.963 213 S CB 0.478 63.764 63.200 0.144 0.000 0.827 213 S HN 0.375 nan 8.310 nan 0.000 0.481 214 S N -0.772 114.980 115.700 0.087 0.000 2.568 214 S HA 0.618 5.086 4.470 -0.002 0.000 0.293 214 S C 0.737 175.363 174.600 0.043 0.000 1.089 214 S CA -0.854 57.334 58.200 -0.021 0.000 0.945 214 S CB 0.953 64.101 63.200 -0.086 0.000 1.077 214 S HN 0.284 nan 8.310 nan 0.000 0.485 215 I N 2.085 122.682 120.570 0.046 0.000 2.315 215 I HA -0.067 4.102 4.170 -0.002 0.000 0.248 215 I C 1.844 177.949 176.117 -0.020 0.000 1.117 215 I CA 1.037 62.379 61.300 0.069 0.000 1.404 215 I CB -0.240 37.816 38.000 0.093 0.000 1.071 215 I HN 0.729 nan 8.210 nan 0.000 0.419 216 E N 0.938 121.109 120.200 -0.047 0.000 2.533 216 E HA -0.168 4.180 4.350 -0.002 0.000 0.203 216 E C 0.915 177.433 176.600 -0.135 0.000 1.101 216 E CA 0.322 56.676 56.400 -0.076 0.000 0.894 216 E CB -0.124 29.544 29.700 -0.053 0.000 0.843 216 E HN 0.480 nan 8.360 nan 0.000 0.552 217 E N 0.189 120.269 120.200 -0.199 0.000 2.437 217 E HA 0.070 4.419 4.350 -0.002 0.000 0.195 217 E C 0.435 176.742 176.600 -0.488 0.000 1.029 217 E CA -0.166 56.000 56.400 -0.390 0.000 0.948 217 E CB 0.883 30.239 29.700 -0.573 0.000 1.082 217 E HN 0.013 nan 8.360 nan 0.000 0.456 218 V N -0.629 119.114 119.914 -0.284 0.000 3.210 218 V HA -0.144 3.974 4.120 -0.002 0.000 0.251 218 V C 1.115 177.066 176.094 -0.237 0.000 1.795 218 V CA 0.465 62.575 62.300 -0.318 0.000 0.999 218 V CB 0.067 31.708 31.823 -0.304 0.000 0.941 218 V HN 0.204 nan 8.190 nan 0.000 0.358 219 M N 2.267 121.778 119.600 -0.147 0.000 2.221 219 M HA -0.319 4.160 4.480 -0.002 0.000 0.247 219 M C 1.821 178.053 176.300 -0.113 0.000 1.077 219 M CA 3.278 58.518 55.300 -0.100 0.000 1.064 219 M CB -1.167 31.381 32.600 -0.086 0.000 1.325 219 M HN 0.598 nan 8.290 nan 0.000 0.405 220 A N -0.340 122.395 122.820 -0.142 0.000 1.854 220 A HA -0.139 4.179 4.320 -0.002 0.000 0.214 220 A C 1.640 179.141 177.584 -0.139 0.000 1.192 220 A CA 1.546 53.505 52.037 -0.130 0.000 0.611 220 A CB -1.007 17.917 19.000 -0.126 0.000 0.832 220 A HN 0.772 nan 8.150 nan 0.000 0.442 221 E N 0.548 120.631 120.200 -0.195 0.000 2.301 221 E HA 0.243 4.592 4.350 -0.002 0.000 0.195 221 E C -0.199 176.264 176.600 -0.228 0.000 1.171 221 E CA 0.033 56.286 56.400 -0.245 0.000 1.142 221 E CB -0.661 28.859 29.700 -0.300 0.000 1.218 221 E HN 0.390 nan 8.360 nan 0.000 0.448 222 V N -2.242 117.597 119.914 -0.124 0.000 2.960 222 V HA 0.422 4.541 4.120 -0.002 0.000 0.315 222 V C -0.662 175.444 176.094 0.020 0.000 1.087 222 V CA -0.821 61.468 62.300 -0.018 0.000 0.982 222 V CB 2.025 33.832 31.823 -0.026 0.000 1.039 222 V HN -0.007 nan 8.190 nan 0.000 0.437 223 D N 1.053 121.500 120.400 0.079 0.000 3.136 223 D HA 0.327 4.965 4.640 -0.002 0.000 0.254 223 D C 0.079 176.399 176.300 0.033 0.000 1.563 223 D CA 0.046 54.063 54.000 0.028 0.000 1.225 223 D CB 0.213 41.042 40.800 0.049 0.000 1.079 223 D HN 0.399 nan 8.370 nan 0.000 0.314 224 I N 2.619 123.246 120.570 0.094 0.000 2.269 224 I HA 0.188 4.357 4.170 -0.002 0.000 0.293 224 I C -0.476 175.754 176.117 0.189 0.000 1.106 224 I CA -0.670 60.706 61.300 0.127 0.000 1.248 224 I CB 0.045 38.126 38.000 0.136 0.000 1.444 224 I HN 0.117 nan 8.210 nan 0.000 0.497 225 L N 8.790 130.112 121.223 0.166 0.000 2.407 225 L HA 0.162 4.501 4.340 -0.002 0.000 0.282 225 L C -1.031 175.972 176.870 0.222 0.000 1.110 225 L CA -0.017 54.934 54.840 0.185 0.000 0.863 225 L CB -0.211 41.933 42.059 0.142 0.000 1.207 225 L HN 0.333 nan 8.230 nan 0.000 0.454 226 Y N 6.271 126.631 120.300 0.100 0.000 2.353 226 Y HA 0.501 5.049 4.550 -0.003 0.000 0.340 226 Y C -0.244 175.669 175.900 0.021 0.000 0.972 226 Y CA -0.580 57.559 58.100 0.064 0.000 1.157 226 Y CB 0.927 39.420 38.460 0.055 0.000 1.157 226 Y HN 0.521 nan 8.280 nan 0.000 0.495 227 M N 6.374 125.837 119.600 -0.227 0.000 2.167 227 M HA 0.296 4.775 4.480 -0.002 0.000 0.333 227 M C -0.253 175.688 176.300 -0.598 0.000 1.030 227 M CA -0.470 54.686 55.300 -0.241 0.000 0.963 227 M CB 1.733 34.247 32.600 -0.143 0.000 1.589 227 M HN 0.683 nan 8.290 nan 0.000 0.431 228 T N 0.670 114.964 114.554 -0.433 0.000 2.889 228 T HA 0.757 5.106 4.350 -0.002 0.000 0.278 228 T C -0.091 174.358 174.700 -0.419 0.000 0.995 228 T CA -1.082 60.699 62.100 -0.533 0.000 0.966 228 T CB 1.373 70.102 68.868 -0.231 0.000 1.237 228 T HN 0.782 nan 8.240 nan 0.000 0.591 229 R N -0.150 120.182 120.500 -0.279 0.000 2.474 229 R HA 0.704 5.043 4.340 -0.002 0.000 0.295 229 R C -0.132 176.111 176.300 -0.094 0.000 0.980 229 R CA -1.047 54.977 56.100 -0.126 0.000 0.934 229 R CB 1.066 31.353 30.300 -0.022 0.000 1.101 229 R HN 0.629 nan 8.270 nan 0.000 0.469 230 V N -0.092 119.763 119.914 -0.097 0.000 2.716 230 V HA 0.403 4.522 4.120 -0.002 0.000 0.304 230 V C -0.515 175.497 176.094 -0.138 0.000 1.053 230 V CA -0.762 61.451 62.300 -0.145 0.000 0.984 230 V CB 1.516 33.203 31.823 -0.227 0.000 1.021 230 V HN 0.841 nan 8.190 nan 0.000 0.467 231 Q N 2.082 121.812 119.800 -0.116 0.000 2.353 231 Q HA 0.323 4.662 4.340 -0.002 0.000 0.268 231 Q C 0.432 176.405 176.000 -0.045 0.000 1.045 231 Q CA -0.690 55.086 55.803 -0.045 0.000 0.811 231 Q CB 2.735 31.468 28.738 -0.007 0.000 1.305 231 Q HN 0.944 nan 8.270 nan 0.000 0.447 232 K N 2.406 122.874 120.400 0.114 0.000 2.001 232 K HA -0.338 3.981 4.320 -0.002 0.000 0.223 232 K C 0.876 177.542 176.600 0.109 0.000 1.055 232 K CA 2.645 59.076 56.287 0.240 0.000 0.965 232 K CB 0.124 32.792 32.500 0.279 0.000 0.730 232 K HN 0.583 nan 8.250 nan 0.000 0.449 233 E N 0.500 120.740 120.200 0.067 0.000 2.119 233 E HA -0.274 4.074 4.350 -0.002 0.000 0.221 233 E C 1.613 178.224 176.600 0.017 0.000 1.062 233 E CA 2.429 58.846 56.400 0.029 0.000 0.894 233 E CB -0.571 29.125 29.700 -0.006 0.000 0.785 233 E HN 0.567 nan 8.360 nan 0.000 0.472 234 R N 1.132 121.629 120.500 -0.005 0.000 2.514 234 R HA 0.091 4.429 4.340 -0.002 0.000 0.216 234 R C -0.520 175.808 176.300 0.046 0.000 1.295 234 R CA 0.265 56.376 56.100 0.018 0.000 1.246 234 R CB -1.143 29.171 30.300 0.024 0.000 1.057 234 R HN 0.254 nan 8.270 nan 0.000 0.490 235 L N -3.346 117.901 121.223 0.040 0.000 3.657 235 L HA 0.231 4.570 4.340 -0.002 0.000 0.264 235 L C -1.121 175.799 176.870 0.084 0.000 0.988 235 L CA -1.025 53.843 54.840 0.047 0.000 1.245 235 L CB 0.612 42.673 42.059 0.004 0.000 1.965 235 L HN -0.150 nan 8.230 nan 0.000 0.626 236 D N 5.658 126.106 120.400 0.080 0.000 2.836 236 D HA -0.050 4.589 4.640 -0.002 0.000 0.220 236 D C -1.119 175.261 176.300 0.133 0.000 1.094 236 D CA -0.037 54.016 54.000 0.089 0.000 0.820 236 D CB 1.344 42.186 40.800 0.071 0.000 1.171 236 D HN 0.588 nan 8.370 nan 0.000 0.507 237 P HA -0.157 nan 4.420 nan 0.000 0.216 237 P C 1.344 178.721 177.300 0.129 0.000 1.150 237 P CA 0.942 64.128 63.100 0.143 0.000 0.843 237 P CB 0.203 31.942 31.700 0.066 0.000 0.787 238 S N 0.155 115.911 115.700 0.092 0.000 2.383 238 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 238 S C 2.003 176.666 174.600 0.105 0.000 1.026 238 S CA 1.531 59.778 58.200 0.078 0.000 0.981 238 S CB -0.623 62.611 63.200 0.056 0.000 0.818 238 S HN 0.498 nan 8.310 nan 0.000 0.472 239 E N -0.249 120.021 120.200 0.117 0.000 2.107 239 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 239 E C 1.916 178.621 176.600 0.175 0.000 0.982 239 E CA 0.961 57.433 56.400 0.119 0.000 0.809 239 E CB -0.518 29.237 29.700 0.091 0.000 0.756 239 E HN 0.535 nan 8.360 nan 0.000 0.459 240 Y N 1.930 122.261 120.300 0.053 0.000 2.097 240 Y HA -0.149 4.400 4.550 -0.002 0.000 0.282 240 Y C 2.501 178.436 175.900 0.057 0.000 1.152 240 Y CA 1.374 59.509 58.100 0.058 0.000 1.136 240 Y CB -0.938 37.550 38.460 0.047 0.000 0.975 240 Y HN 0.165 nan 8.280 nan 0.000 0.498 241 A N 0.450 123.445 122.820 0.292 0.000 1.902 241 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 241 A C 2.272 179.942 177.584 0.144 0.000 1.181 241 A CA 1.650 53.778 52.037 0.152 0.000 0.623 241 A CB -0.976 18.059 19.000 0.059 0.000 0.818 241 A HN 0.587 nan 8.150 nan 0.000 0.443 242 N N -0.087 118.691 118.700 0.129 0.000 2.073 242 N HA -0.204 4.534 4.740 -0.002 0.000 0.199 242 N C 1.862 177.434 175.510 0.102 0.000 1.023 242 N CA 2.214 55.324 53.050 0.099 0.000 0.880 242 N CB -0.467 38.076 38.487 0.094 0.000 1.052 242 N HN 0.477 nan 8.380 nan 0.000 0.449 243 V N -0.267 119.732 119.914 0.142 0.000 2.391 243 V HA -0.028 4.090 4.120 -0.002 0.000 0.237 243 V C 1.910 178.096 176.094 0.152 0.000 1.046 243 V CA 1.805 64.190 62.300 0.142 0.000 1.053 243 V CB -0.238 31.708 31.823 0.205 0.000 0.704 243 V HN 0.284 nan 8.190 nan 0.000 0.475 244 K N 0.605 121.153 120.400 0.247 0.000 10.016 244 K HA -0.395 3.924 4.320 -0.002 0.000 0.490 244 K C 1.573 178.285 176.600 0.187 0.000 0.480 244 K CA 3.202 59.657 56.287 0.281 0.000 1.713 244 K CB -2.079 30.537 32.500 0.193 0.000 0.812 244 K HN 1.058 nan 8.250 nan 0.000 1.161 245 A N 1.207 124.088 122.820 0.102 0.000 2.251 245 A HA 0.014 4.333 4.320 -0.002 0.000 0.209 245 A C 1.705 179.277 177.584 -0.020 0.000 1.187 245 A CA 0.819 52.887 52.037 0.052 0.000 0.823 245 A CB -0.018 18.999 19.000 0.029 0.000 0.846 245 A HN 0.527 nan 8.150 nan 0.000 0.486 246 Q N -0.971 118.794 119.800 -0.059 0.000 2.224 246 Q HA -0.007 4.332 4.340 -0.002 0.000 0.203 246 Q C 0.119 175.732 176.000 -0.646 0.000 0.970 246 Q CA 1.243 56.836 55.803 -0.349 0.000 0.865 246 Q CB -0.337 28.175 28.738 -0.377 0.000 0.922 246 Q HN 0.767 nan 8.270 nan 0.000 0.445 247 F N -0.809 119.170 119.950 0.048 0.000 2.817 247 F HA 0.182 4.707 4.527 -0.003 0.000 0.319 247 F C 0.311 176.135 175.800 0.040 0.000 1.136 247 F CA -0.885 57.140 58.000 0.041 0.000 1.177 247 F CB 0.702 39.720 39.000 0.031 0.000 1.088 247 F HN -0.255 nan 8.300 nan 0.000 0.520 248 V N 0.959 120.959 119.914 0.143 0.000 2.649 248 V HA 0.533 4.651 4.120 -0.002 0.000 0.292 248 V C -0.368 175.779 176.094 0.088 0.000 1.055 248 V CA -0.823 61.546 62.300 0.115 0.000 1.023 248 V CB 1.595 33.476 31.823 0.097 0.000 0.992 248 V HN 0.208 nan 8.190 nan 0.000 0.480 249 L N 5.497 126.771 121.223 0.086 0.000 2.272 249 L HA 0.696 5.034 4.340 -0.002 0.000 0.289 249 L C 0.103 177.018 176.870 0.074 0.000 1.032 249 L CA -0.152 54.735 54.840 0.079 0.000 0.810 249 L CB 1.120 43.230 42.059 0.085 0.000 1.205 249 L HN 0.822 nan 8.230 nan 0.000 0.422 250 R N 3.059 123.599 120.500 0.067 0.000 2.691 250 R HA 0.691 5.029 4.340 -0.002 0.000 0.259 250 R C 0.926 177.269 176.300 0.071 0.000 1.048 250 R CA -0.100 56.039 56.100 0.064 0.000 1.086 250 R CB 1.455 31.785 30.300 0.050 0.000 1.166 250 R HN 0.858 nan 8.270 nan 0.000 0.526 251 A N 0.349 123.208 122.820 0.065 0.000 2.067 251 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 251 A C 1.735 179.354 177.584 0.058 0.000 1.156 251 A CA 1.082 53.154 52.037 0.058 0.000 0.683 251 A CB -0.222 18.806 19.000 0.047 0.000 0.808 251 A HN 0.662 nan 8.150 nan 0.000 0.455 252 S N 0.889 116.623 115.700 0.057 0.000 2.399 252 S HA -0.141 4.328 4.470 -0.002 0.000 0.231 252 S C 1.264 175.969 174.600 0.176 0.000 1.022 252 S CA 1.487 59.723 58.200 0.060 0.000 0.983 252 S CB -0.367 62.842 63.200 0.015 0.000 0.803 252 S HN 0.657 nan 8.310 nan 0.000 0.480 253 D N 1.461 121.945 120.400 0.141 0.000 2.269 253 D HA 0.023 4.662 4.640 -0.002 0.000 0.208 253 D C 1.226 177.589 176.300 0.105 0.000 0.963 253 D CA 0.505 54.590 54.000 0.142 0.000 0.864 253 D CB -0.222 40.626 40.800 0.080 0.000 0.936 253 D HN 0.319 nan 8.370 nan 0.000 0.505 254 L N 1.470 122.752 121.223 0.098 0.000 2.627 254 L HA 0.005 4.344 4.340 -0.002 0.000 0.233 254 L C 1.828 178.721 176.870 0.039 0.000 1.144 254 L CA 0.359 55.230 54.840 0.052 0.000 0.892 254 L CB -0.570 41.498 42.059 0.015 0.000 1.039 254 L HN 0.311 nan 8.230 nan 0.000 0.442 255 H N -1.277 117.786 119.070 -0.011 0.000 2.548 255 H HA -0.047 4.507 4.556 -0.002 0.000 0.268 255 H C 1.372 176.700 175.328 -0.000 0.000 0.975 255 H CA 0.603 56.642 56.048 -0.014 0.000 1.195 255 H CB 0.056 29.810 29.762 -0.013 0.000 1.397 255 H HN 0.426 nan 8.280 nan 0.000 0.572 256 N N 1.042 119.463 118.700 -0.465 0.000 2.305 256 N HA 0.013 4.751 4.740 -0.002 0.000 0.179 256 N C 0.709 176.131 175.510 -0.146 0.000 1.019 256 N CA 0.583 53.388 53.050 -0.408 0.000 0.869 256 N CB 0.237 38.478 38.487 -0.410 0.000 1.000 256 N HN 0.301 nan 8.380 nan 0.000 0.431 257 A N 1.907 124.698 122.820 -0.048 0.000 2.583 257 A HA 0.015 4.333 4.320 -0.002 0.000 0.231 257 A C 0.113 177.738 177.584 0.068 0.000 1.065 257 A CA 0.294 52.354 52.037 0.038 0.000 0.760 257 A CB 0.131 19.225 19.000 0.157 0.000 1.001 257 A HN 0.361 nan 8.150 nan 0.000 0.509 258 K N 0.860 121.263 120.400 0.005 0.000 2.276 258 K HA 0.302 4.620 4.320 -0.002 0.000 0.259 258 K C 1.551 178.133 176.600 -0.031 0.000 1.001 258 K CA 0.188 56.462 56.287 -0.022 0.000 0.927 258 K CB 0.368 32.831 32.500 -0.062 0.000 0.969 258 K HN 0.737 nan 8.250 nan 0.000 0.490 259 A N 2.669 125.477 122.820 -0.020 0.000 1.859 259 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 259 A C 1.509 179.003 177.584 -0.150 0.000 1.209 259 A CA 2.263 54.292 52.037 -0.013 0.000 0.639 259 A CB -0.803 18.183 19.000 -0.023 0.000 0.835 259 A HN 0.951 nan 8.150 nan 0.000 0.450 260 N N -0.612 117.977 118.700 -0.185 0.000 2.521 260 N HA -0.003 4.736 4.740 -0.002 0.000 0.188 260 N C 0.626 175.928 175.510 -0.346 0.000 1.146 260 N CA 0.195 53.096 53.050 -0.250 0.000 0.893 260 N CB -0.280 38.110 38.487 -0.163 0.000 0.975 260 N HN 0.488 nan 8.380 nan 0.000 0.451 261 M N 1.861 121.189 119.600 -0.454 0.000 2.217 261 M HA 0.105 4.584 4.480 -0.002 0.000 0.352 261 M C -0.884 175.076 176.300 -0.566 0.000 1.376 261 M CA 0.462 55.517 55.300 -0.408 0.000 1.107 261 M CB 0.381 32.815 32.600 -0.277 0.000 1.723 261 M HN -0.092 nan 8.290 nan 0.000 0.461 262 K N 4.873 125.126 120.400 -0.245 0.000 2.397 262 K HA 0.509 4.828 4.320 -0.002 0.000 0.253 262 K C -1.351 175.298 176.600 0.081 0.000 0.932 262 K CA -0.713 55.511 56.287 -0.106 0.000 0.795 262 K CB 2.251 34.622 32.500 -0.214 0.000 1.159 262 K HN 0.545 nan 8.250 nan 0.000 0.424 263 V N 4.725 124.762 119.914 0.205 0.000 2.383 263 V HA 0.390 4.508 4.120 -0.002 0.000 0.275 263 V C 0.267 176.525 176.094 0.274 0.000 1.036 263 V CA -0.672 61.763 62.300 0.225 0.000 0.889 263 V CB 0.726 32.700 31.823 0.252 0.000 0.985 263 V HN 0.506 nan 8.190 nan 0.000 0.459 264 L N 4.461 125.788 121.223 0.173 0.000 2.319 264 L HA 0.767 5.106 4.340 -0.002 0.000 0.267 264 L C -0.657 176.100 176.870 -0.189 0.000 1.011 264 L CA -0.790 54.112 54.840 0.104 0.000 0.818 264 L CB 2.058 44.244 42.059 0.212 0.000 1.316 264 L HN 0.751 nan 8.230 nan 0.000 0.432 265 H N 2.679 121.489 119.070 -0.433 0.000 3.218 265 H HA 0.094 4.648 4.556 -0.003 0.000 0.300 265 H C -2.602 172.501 175.328 -0.375 0.000 1.304 265 H CA -1.348 54.338 56.048 -0.603 0.000 1.562 265 H CB 1.500 30.951 29.762 -0.518 0.000 2.216 265 H HN 0.223 nan 8.280 nan 0.000 0.371 266 P HA -0.215 nan 4.420 nan 0.000 0.221 266 P C -0.080 177.248 177.300 0.046 0.000 1.153 266 P CA 1.334 64.492 63.100 0.096 0.000 0.858 266 P CB 0.785 32.564 31.700 0.132 0.000 0.783 267 L N -3.207 118.001 121.223 -0.025 0.000 0.585 267 L HA -0.070 4.268 4.340 -0.002 0.000 0.356 267 L C -2.302 174.579 176.870 0.017 0.000 1.005 267 L CA -0.804 53.898 54.840 -0.231 0.000 1.223 267 L CB -1.506 40.431 42.059 -0.204 0.000 0.025 267 L HN 0.104 nan 8.230 nan 0.000 0.092 268 P HA 0.494 nan 4.420 nan 0.000 0.285 268 P C -1.193 176.059 177.300 -0.081 0.000 1.269 268 P CA -0.767 62.276 63.100 -0.095 0.000 0.844 268 P CB 1.649 33.350 31.700 0.002 0.000 1.094 269 R N 0.522 120.865 120.500 -0.262 0.000 2.603 269 R HA 0.720 5.059 4.340 -0.002 0.000 0.231 269 R C 0.430 176.747 176.300 0.030 0.000 1.263 269 R CA -0.621 55.479 56.100 -0.001 0.000 1.102 269 R CB -0.447 29.740 30.300 -0.188 0.000 1.527 269 R HN 0.255 nan 8.270 nan 0.000 0.554 270 V N -2.773 117.180 119.914 0.064 0.000 4.836 270 V HA -0.044 4.074 4.120 -0.002 0.000 0.136 270 V C -0.115 176.024 176.094 0.075 0.000 1.326 270 V CA 1.014 63.354 62.300 0.067 0.000 0.878 270 V CB -0.010 31.855 31.823 0.071 0.000 0.985 270 V HN 0.814 nan 8.190 nan 0.000 0.644 271 D N -0.539 119.920 120.400 0.098 0.000 2.380 271 D HA 0.044 4.682 4.640 -0.002 0.000 0.212 271 D C 1.911 178.275 176.300 0.107 0.000 1.021 271 D CA 1.027 55.090 54.000 0.104 0.000 0.884 271 D CB 0.352 41.242 40.800 0.149 0.000 1.001 271 D HN 0.693 nan 8.370 nan 0.000 0.506 272 E N 0.640 120.904 120.200 0.107 0.000 2.016 272 E HA -0.101 4.247 4.350 -0.002 0.000 0.190 272 E C 0.644 177.285 176.600 0.069 0.000 0.985 272 E CA 0.661 57.117 56.400 0.092 0.000 0.802 272 E CB -0.239 29.504 29.700 0.071 0.000 0.762 272 E HN 0.317 nan 8.360 nan 0.000 0.448 273 I N 2.161 122.756 120.570 0.043 0.000 2.297 273 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 273 I C 0.218 176.369 176.117 0.056 0.000 1.033 273 I CA -0.719 60.589 61.300 0.013 0.000 1.253 273 I CB 1.379 39.293 38.000 -0.143 0.000 1.396 273 I HN 0.072 nan 8.210 nan 0.000 0.476 274 A N 4.110 126.978 122.820 0.080 0.000 2.366 274 A HA 0.243 4.561 4.320 -0.002 0.000 0.249 274 A C 1.414 179.073 177.584 0.125 0.000 1.084 274 A CA 0.117 52.208 52.037 0.090 0.000 0.794 274 A CB 0.301 19.346 19.000 0.075 0.000 1.034 274 A HN 0.832 nan 8.150 nan 0.000 0.491 275 T N -1.976 112.644 114.554 0.111 0.000 3.023 275 T HA -0.086 4.263 4.350 -0.002 0.000 0.266 275 T C 0.758 175.524 174.700 0.110 0.000 1.093 275 T CA 1.530 63.707 62.100 0.128 0.000 1.129 275 T CB -0.711 68.217 68.868 0.099 0.000 0.899 275 T HN 0.720 nan 8.240 nan 0.000 0.491 276 D N 1.682 122.134 120.400 0.086 0.000 2.219 276 D HA -0.052 4.587 4.640 -0.002 0.000 0.205 276 D C 1.909 178.260 176.300 0.084 0.000 0.970 276 D CA 0.470 54.510 54.000 0.068 0.000 0.851 276 D CB -0.545 40.284 40.800 0.049 0.000 0.943 276 D HN 0.378 nan 8.370 nan 0.000 0.488 277 V N 1.256 121.242 119.914 0.120 0.000 2.427 277 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 277 V C 1.634 177.845 176.094 0.195 0.000 1.051 277 V CA 1.820 64.216 62.300 0.159 0.000 1.048 277 V CB -0.512 31.428 31.823 0.196 0.000 0.666 277 V HN 0.079 nan 8.190 nan 0.000 0.456 278 D N 0.378 120.907 120.400 0.215 0.000 2.116 278 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 278 D C 2.215 178.564 176.300 0.082 0.000 0.998 278 D CA 1.421 55.523 54.000 0.169 0.000 0.836 278 D CB -0.249 40.669 40.800 0.197 0.000 0.951 278 D HN 0.330 nan 8.370 nan 0.000 0.449 279 K N 0.172 120.618 120.400 0.077 0.000 2.062 279 K HA 0.004 4.323 4.320 -0.002 0.000 0.205 279 K C 0.757 177.390 176.600 0.054 0.000 1.051 279 K CA 0.691 57.009 56.287 0.052 0.000 0.941 279 K CB -0.591 31.932 32.500 0.038 0.000 0.719 279 K HN 0.308 nan 8.250 nan 0.000 0.440 280 T N 0.465 115.048 114.554 0.047 0.000 2.946 280 T HA 0.017 4.366 4.350 -0.002 0.000 0.311 280 T C -1.655 173.085 174.700 0.067 0.000 1.063 280 T CA -1.282 60.824 62.100 0.010 0.000 1.139 280 T CB 0.684 69.508 68.868 -0.072 0.000 0.994 280 T HN 0.038 nan 8.240 nan 0.000 0.547 281 P HA -0.157 nan 4.420 nan 0.000 0.231 281 P C 0.470 177.985 177.300 0.358 0.000 1.154 281 P CA 1.094 64.316 63.100 0.202 0.000 0.762 281 P CB -0.082 31.711 31.700 0.155 0.000 0.790 282 H N -0.725 118.399 119.070 0.090 0.000 2.575 282 H HA 0.400 4.954 4.556 -0.003 0.000 0.267 282 H C 0.968 176.415 175.328 0.198 0.000 0.966 282 H CA -0.718 55.377 56.048 0.079 0.000 1.165 282 H CB -0.341 29.462 29.762 0.067 0.000 1.433 282 H HN 0.110 nan 8.280 nan 0.000 0.544 283 A N -0.042 122.986 122.820 0.346 0.000 2.409 283 A HA 0.167 4.486 4.320 -0.002 0.000 0.267 283 A C 0.299 178.085 177.584 0.337 0.000 1.127 283 A CA -0.285 51.897 52.037 0.242 0.000 0.795 283 A CB 0.020 19.020 19.000 0.001 0.000 1.061 283 A HN 0.725 nan 8.150 nan 0.000 0.502 284 W N 2.584 123.824 121.300 -0.100 0.000 1.857 284 W HA 0.004 4.663 4.660 -0.001 0.000 0.244 284 W C 0.626 177.100 176.519 -0.075 0.000 0.859 284 W CA 0.117 57.418 57.345 -0.074 0.000 1.112 284 W CB 0.201 29.674 29.460 0.021 0.000 0.967 284 W HN 1.102 nan 8.180 nan 0.000 0.524 285 Y N -0.703 119.537 120.300 -0.099 0.000 2.040 285 Y HA -0.330 4.218 4.550 -0.003 0.000 0.275 285 Y C 1.961 177.627 175.900 -0.390 0.000 1.171 285 Y CA 1.699 59.607 58.100 -0.321 0.000 1.123 285 Y CB -1.762 36.348 38.460 -0.584 0.000 0.963 285 Y HN -0.274 nan 8.280 nan 0.000 0.493 286 F N 0.632 120.499 119.950 -0.139 0.000 2.373 286 F HA -0.181 4.344 4.527 -0.002 0.000 0.300 286 F C 2.236 177.887 175.800 -0.248 0.000 1.080 286 F CA 1.243 59.142 58.000 -0.169 0.000 1.417 286 F CB -0.780 38.085 39.000 -0.226 0.000 1.070 286 F HN 0.167 nan 8.300 nan 0.000 0.546 287 Q N -0.157 119.451 119.800 -0.319 0.000 2.163 287 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 287 Q C 2.319 178.184 176.000 -0.224 0.000 0.954 287 Q CA 1.180 56.684 55.803 -0.499 0.000 0.851 287 Q CB -0.268 27.607 28.738 -1.438 0.000 0.928 287 Q HN 0.615 nan 8.270 nan 0.000 0.459 288 Q N -0.430 119.310 119.800 -0.100 0.000 2.167 288 Q HA -0.004 4.335 4.340 -0.002 0.000 0.202 288 Q C 1.872 177.896 176.000 0.041 0.000 0.970 288 Q CA 1.298 57.127 55.803 0.044 0.000 0.855 288 Q CB -0.320 28.490 28.738 0.120 0.000 0.911 288 Q HN 0.246 nan 8.270 nan 0.000 0.438 289 A N 1.160 123.986 122.820 0.010 0.000 2.019 289 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 289 A C 2.193 179.789 177.584 0.019 0.000 1.164 289 A CA 1.376 53.430 52.037 0.029 0.000 0.644 289 A CB -0.755 18.283 19.000 0.062 0.000 0.805 289 A HN 0.570 nan 8.150 nan 0.000 0.449 290 G N -1.526 107.279 108.800 0.008 0.000 2.939 290 G HA2 0.005 3.964 3.960 -0.002 0.000 0.216 290 G HA3 0.005 3.964 3.960 -0.002 0.000 0.216 290 G C 1.213 176.135 174.900 0.037 0.000 1.125 290 G CA 0.581 45.674 45.100 -0.012 0.000 0.766 290 G HN 0.444 nan 8.290 nan 0.000 0.541 291 N N 1.385 120.168 118.700 0.138 0.000 2.216 291 N HA -0.036 4.703 4.740 -0.002 0.000 0.183 291 N C 2.358 178.087 175.510 0.364 0.000 1.017 291 N CA 1.239 54.514 53.050 0.375 0.000 0.861 291 N CB -0.397 38.220 38.487 0.216 0.000 0.986 291 N HN 0.187 nan 8.380 nan 0.000 0.428 292 G N -0.009 108.888 108.800 0.162 0.000 2.527 292 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 292 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 292 G C 1.436 176.301 174.900 -0.058 0.000 1.117 292 G CA 0.274 45.416 45.100 0.071 0.000 0.759 292 G HN 0.262 nan 8.290 nan 0.000 0.556 293 I N -0.350 120.126 120.570 -0.157 0.000 2.439 293 I HA 0.113 4.281 4.170 -0.002 0.000 0.251 293 I C 1.915 177.844 176.117 -0.314 0.000 1.139 293 I CA 0.509 61.614 61.300 -0.326 0.000 1.438 293 I CB -0.153 37.529 38.000 -0.530 0.000 1.085 293 I HN 0.170 nan 8.210 nan 0.000 0.427 294 F N -0.206 119.766 119.950 0.036 0.000 2.473 294 F HA 0.175 4.700 4.527 -0.002 0.000 0.294 294 F C 2.392 178.104 175.800 -0.147 0.000 1.103 294 F CA 0.747 58.727 58.000 -0.035 0.000 1.442 294 F CB -1.160 37.840 39.000 -0.000 0.000 1.097 294 F HN 0.002 nan 8.300 nan 0.000 0.547 295 A N 0.040 122.912 122.820 0.086 0.000 1.897 295 A HA -0.101 4.218 4.320 -0.002 0.000 0.215 295 A C 2.218 179.790 177.584 -0.021 0.000 1.181 295 A CA 1.111 53.137 52.037 -0.017 0.000 0.620 295 A CB -0.418 18.635 19.000 0.087 0.000 0.821 295 A HN 0.109 nan 8.150 nan 0.000 0.443 296 R N -0.024 120.438 120.500 -0.063 0.000 2.083 296 R HA -0.106 4.233 4.340 -0.002 0.000 0.237 296 R C 2.358 178.652 176.300 -0.010 0.000 1.137 296 R CA 1.875 57.897 56.100 -0.129 0.000 0.951 296 R CB -0.775 29.328 30.300 -0.329 0.000 0.851 296 R HN 0.732 nan 8.270 nan 0.000 0.434 297 Q N -0.766 119.034 119.800 -0.001 0.000 2.014 297 Q HA -0.198 4.140 4.340 -0.002 0.000 0.207 297 Q C 2.053 178.087 176.000 0.056 0.000 0.993 297 Q CA 2.033 57.862 55.803 0.043 0.000 0.850 297 Q CB -0.310 28.469 28.738 0.068 0.000 0.916 297 Q HN 0.417 nan 8.270 nan 0.000 0.417 298 A N 0.797 123.639 122.820 0.036 0.000 1.869 298 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 298 A C 2.053 179.665 177.584 0.047 0.000 1.203 298 A CA 1.750 53.801 52.037 0.023 0.000 0.638 298 A CB -1.007 17.976 19.000 -0.029 0.000 0.831 298 A HN 0.374 nan 8.150 nan 0.000 0.450 299 L N -0.435 120.824 121.223 0.059 0.000 2.012 299 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 299 L C 2.480 179.409 176.870 0.098 0.000 1.073 299 L CA 1.765 56.656 54.840 0.086 0.000 0.748 299 L CB -0.381 41.750 42.059 0.119 0.000 0.891 299 L HN 0.456 nan 8.230 nan 0.000 0.431 300 L N -1.429 119.863 121.223 0.115 0.000 2.131 300 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 300 L C 2.543 179.463 176.870 0.082 0.000 1.092 300 L CA 1.084 55.990 54.840 0.110 0.000 0.759 300 L CB -0.751 41.388 42.059 0.133 0.000 0.903 300 L HN 0.382 nan 8.230 nan 0.000 0.435 301 A N 0.084 122.949 122.820 0.076 0.000 1.872 301 A HA -0.115 4.203 4.320 -0.002 0.000 0.214 301 A C 2.173 179.811 177.584 0.090 0.000 1.187 301 A CA 1.044 53.125 52.037 0.073 0.000 0.614 301 A CB -0.594 18.441 19.000 0.059 0.000 0.826 301 A HN 0.330 nan 8.150 nan 0.000 0.442 302 L N -0.794 120.481 121.223 0.087 0.000 2.191 302 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 302 L C 2.427 179.386 176.870 0.147 0.000 1.103 302 L CA 0.773 55.680 54.840 0.112 0.000 0.769 302 L CB -0.365 41.745 42.059 0.085 0.000 0.908 302 L HN 0.296 nan 8.230 nan 0.000 0.438 303 V N -0.097 119.865 119.914 0.081 0.000 2.535 303 V HA -0.124 3.995 4.120 -0.002 0.000 0.246 303 V C 2.024 178.064 176.094 -0.090 0.000 1.045 303 V CA 1.214 63.508 62.300 -0.009 0.000 1.058 303 V CB 0.212 32.021 31.823 -0.023 0.000 0.689 303 V HN 0.325 nan 8.190 nan 0.000 0.461 304 L N -0.446 120.791 121.223 0.024 0.000 2.446 304 L HA 0.173 4.511 4.340 -0.002 0.000 0.219 304 L C 0.582 177.600 176.870 0.246 0.000 1.116 304 L CA 0.271 55.136 54.840 0.041 0.000 0.844 304 L CB -0.256 41.832 42.059 0.048 0.000 0.970 304 L HN 0.282 nan 8.230 nan 0.000 0.457 305 N N -0.272 118.614 118.700 0.310 0.000 2.399 305 N HA 0.207 4.945 4.740 -0.002 0.000 0.295 305 N C 0.802 176.468 175.510 0.260 0.000 1.048 305 N CA -0.375 52.854 53.050 0.299 0.000 0.886 305 N CB 1.666 40.233 38.487 0.134 0.000 1.185 305 N HN -0.072 nan 8.380 nan 0.000 0.487 306 R N 1.292 121.703 120.500 -0.148 0.000 2.126 306 R HA -0.084 4.255 4.340 -0.002 0.000 0.224 306 R C -0.305 175.806 176.300 -0.315 0.000 1.128 306 R CA 1.400 57.091 56.100 -0.682 0.000 0.895 306 R CB -0.087 29.929 30.300 -0.474 0.000 0.817 306 R HN 0.602 nan 8.270 nan 0.000 0.435 307 D N 0.518 120.819 120.400 -0.165 0.000 2.303 307 D HA 0.115 4.754 4.640 -0.002 0.000 0.236 307 D C -0.886 175.393 176.300 -0.035 0.000 1.068 307 D CA -0.215 53.733 54.000 -0.088 0.000 0.830 307 D CB 1.281 42.035 40.800 -0.077 0.000 1.109 307 D HN 0.184 nan 8.370 nan 0.000 0.496 308 L N 4.883 126.099 121.223 -0.013 0.000 2.466 308 L HA 0.171 4.509 4.340 -0.002 0.000 0.248 308 L C -0.129 176.741 176.870 0.000 0.000 1.240 308 L CA -0.474 54.368 54.840 0.004 0.000 1.180 308 L CB 0.734 42.804 42.059 0.020 0.000 1.413 308 L HN 0.191 nan 8.230 nan 0.000 0.406 309 V N 4.416 124.327 119.914 -0.004 0.000 2.223 309 V HA 0.154 4.273 4.120 -0.002 0.000 0.249 309 V C 0.669 176.764 176.094 0.001 0.000 1.233 309 V CA 0.103 62.401 62.300 -0.003 0.000 1.131 309 V CB 0.308 32.127 31.823 -0.007 0.000 1.298 309 V HN 0.484 nan 8.190 nan 0.000 0.498 310 L N 0.000 121.225 121.223 0.003 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.843 54.840 0.005 0.000 0.813 310 L CB 0.000 42.062 42.059 0.004 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502