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 1d09_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 DLFTIQQTQG 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.913 52.037 -0.207 0.000 0.836 1 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 2 N N 2.359 121.037 118.700 -0.036 0.000 2.344 2 N HA 0.300 5.037 4.740 -0.005 0.000 0.236 2 N C -1.457 174.100 175.510 0.078 0.000 1.279 2 N CA -0.254 52.813 53.050 0.030 0.000 0.882 2 N CB 0.382 38.894 38.487 0.042 0.000 1.110 2 N HN 0.176 nan 8.380 nan 0.000 0.436 3 P HA -0.182 nan 4.420 nan 0.000 0.216 3 P C 0.852 178.203 177.300 0.085 0.000 1.154 3 P CA 1.411 64.551 63.100 0.067 0.000 0.865 3 P CB 0.098 31.828 31.700 0.051 0.000 0.789 4 L N -3.803 117.477 121.223 0.095 0.000 2.599 4 L HA 0.048 4.385 4.340 -0.005 0.000 0.230 4 L C 0.996 177.930 176.870 0.106 0.000 1.141 4 L CA -0.514 54.379 54.840 0.088 0.000 0.877 4 L CB -0.743 41.364 42.059 0.080 0.000 1.009 4 L HN -0.012 nan 8.230 nan 0.000 0.447 5 Y N 2.432 122.735 120.300 0.006 0.000 2.904 5 Y HA -0.207 4.340 4.550 -0.005 0.000 0.336 5 Y C 1.210 177.095 175.900 -0.025 0.000 1.263 5 Y CA 0.008 58.106 58.100 -0.003 0.000 1.547 5 Y CB 0.294 38.754 38.460 -0.000 0.000 1.272 5 Y HN 0.194 nan 8.280 nan 0.000 0.596 6 Q N 1.084 120.467 119.800 -0.695 0.000 2.401 6 Q HA -0.311 4.026 4.340 -0.005 0.000 0.244 6 Q C -0.360 175.425 176.000 -0.360 0.000 0.941 6 Q CA 1.524 56.967 55.803 -0.600 0.000 1.179 6 Q CB -1.164 27.153 28.738 -0.701 0.000 1.665 6 Q HN 0.616 nan 8.270 nan 0.000 0.547 7 K N 0.655 120.923 120.400 -0.221 0.000 2.098 7 K HA 0.262 4.579 4.320 -0.005 0.000 0.261 7 K C -0.337 176.168 176.600 -0.159 0.000 0.987 7 K CA -0.332 55.862 56.287 -0.155 0.000 0.916 7 K CB 0.612 33.093 32.500 -0.032 0.000 1.039 7 K HN 0.048 nan 8.250 nan 0.000 0.455 8 H N 3.318 122.374 119.070 -0.023 0.000 2.580 8 H HA 0.213 4.766 4.556 -0.005 0.000 0.322 8 H C -0.250 175.083 175.328 0.008 0.000 1.082 8 H CA -0.179 55.860 56.048 -0.014 0.000 1.383 8 H CB 0.757 30.506 29.762 -0.022 0.000 1.450 8 H HN 0.298 nan 8.280 nan 0.000 0.505 9 I N 5.811 126.471 120.570 0.150 0.000 2.523 9 I HA -0.012 4.155 4.170 -0.005 0.000 0.281 9 I C 0.947 177.126 176.117 0.103 0.000 1.126 9 I CA -0.114 61.255 61.300 0.116 0.000 1.187 9 I CB -0.107 37.967 38.000 0.123 0.000 1.478 9 I HN 0.470 nan 8.210 nan 0.000 0.522 10 I N 1.075 121.691 120.570 0.077 0.000 2.628 10 I HA 0.086 4.253 4.170 -0.005 0.000 0.255 10 I C 1.122 177.269 176.117 0.050 0.000 1.119 10 I CA 0.846 62.171 61.300 0.042 0.000 1.448 10 I CB -0.177 37.817 38.000 -0.009 0.000 1.133 10 I HN 0.407 nan 8.210 nan 0.000 0.438 11 S N 0.202 115.933 115.700 0.051 0.000 2.546 11 S HA 0.432 4.899 4.470 -0.005 0.000 0.274 11 S C 0.489 175.125 174.600 0.061 0.000 1.121 11 S CA -0.603 57.632 58.200 0.057 0.000 0.887 11 S CB 1.479 64.698 63.200 0.031 0.000 1.094 11 S HN 0.047 nan 8.310 nan 0.000 0.474 12 I N 3.626 124.240 120.570 0.074 0.000 3.241 12 I HA -0.049 4.118 4.170 -0.005 0.000 0.280 12 I C 1.829 177.976 176.117 0.050 0.000 1.320 12 I CA 0.928 62.270 61.300 0.069 0.000 1.413 12 I CB -1.163 36.886 38.000 0.080 0.000 1.060 12 I HN 0.733 nan 8.210 nan 0.000 0.500 13 N N 0.555 119.279 118.700 0.040 0.000 2.336 13 N HA -0.073 4.664 4.740 -0.005 0.000 0.189 13 N C 0.484 176.002 175.510 0.013 0.000 1.113 13 N CA 0.282 53.347 53.050 0.024 0.000 0.858 13 N CB 0.459 38.954 38.487 0.015 0.000 0.970 13 N HN 0.227 nan 8.380 nan 0.000 0.471 14 D N 0.021 120.433 120.400 0.020 0.000 2.407 14 D HA 0.199 4.836 4.640 -0.005 0.000 0.208 14 D C 0.334 176.648 176.300 0.022 0.000 1.083 14 D CA 0.125 54.135 54.000 0.017 0.000 0.844 14 D CB 1.021 41.835 40.800 0.023 0.000 0.967 14 D HN 0.224 nan 8.370 nan 0.000 0.506 15 L N 0.290 121.528 121.223 0.026 0.000 2.365 15 L HA 0.523 4.860 4.340 -0.005 0.000 0.267 15 L C 0.478 177.351 176.870 0.004 0.000 1.033 15 L CA -0.674 54.181 54.840 0.026 0.000 0.802 15 L CB 1.586 43.672 42.059 0.044 0.000 1.267 15 L HN -0.156 nan 8.230 nan 0.000 0.457 16 S N -1.122 114.575 115.700 -0.006 0.000 2.632 16 S HA 0.405 4.872 4.470 -0.005 0.000 0.289 16 S C 0.482 175.038 174.600 -0.072 0.000 1.115 16 S CA -0.937 57.237 58.200 -0.044 0.000 0.889 16 S CB 2.116 65.296 63.200 -0.034 0.000 1.116 16 S HN 0.668 nan 8.310 nan 0.000 0.486 17 R N 0.591 120.988 120.500 -0.172 0.000 2.165 17 R HA -0.224 4.113 4.340 -0.005 0.000 0.254 17 R C 0.737 176.992 176.300 -0.074 0.000 1.153 17 R CA 2.540 58.474 56.100 -0.278 0.000 0.971 17 R CB -0.723 29.325 30.300 -0.420 0.000 0.878 17 R HN 0.776 nan 8.270 nan 0.000 0.449 18 D N 0.302 120.680 120.400 -0.037 0.000 2.117 18 D HA -0.141 4.496 4.640 -0.005 0.000 0.198 18 D C 1.522 177.846 176.300 0.040 0.000 0.982 18 D CA 1.156 55.164 54.000 0.014 0.000 0.828 18 D CB -0.458 40.347 40.800 0.009 0.000 0.967 18 D HN 0.317 nan 8.370 nan 0.000 0.464 19 D N 0.701 121.120 120.400 0.033 0.000 2.104 19 D HA -0.100 4.537 4.640 -0.005 0.000 0.194 19 D C 2.425 178.772 176.300 0.078 0.000 0.994 19 D CA 0.483 54.515 54.000 0.053 0.000 0.830 19 D CB -0.212 40.616 40.800 0.046 0.000 0.959 19 D HN 0.240 nan 8.370 nan 0.000 0.452 20 L N 0.491 121.766 121.223 0.088 0.000 2.056 20 L HA -0.145 4.193 4.340 -0.005 0.000 0.207 20 L C 2.009 178.985 176.870 0.176 0.000 1.078 20 L CA 1.087 56.013 54.840 0.144 0.000 0.749 20 L CB -0.613 41.559 42.059 0.188 0.000 0.901 20 L HN 0.006 nan 8.230 nan 0.000 0.433 21 N N -0.125 118.680 118.700 0.175 0.000 2.309 21 N HA -0.183 4.554 4.740 -0.005 0.000 0.182 21 N C 1.736 177.322 175.510 0.127 0.000 1.018 21 N CA 0.442 53.595 53.050 0.172 0.000 0.876 21 N CB 0.034 38.619 38.487 0.163 0.000 0.972 21 N HN 0.127 nan 8.380 nan 0.000 0.434 22 L N 0.628 121.914 121.223 0.105 0.000 2.027 22 L HA -0.086 4.251 4.340 -0.005 0.000 0.206 22 L C 1.877 178.807 176.870 0.100 0.000 1.074 22 L CA 1.413 56.307 54.840 0.089 0.000 0.745 22 L CB -0.537 41.567 42.059 0.075 0.000 0.898 22 L HN -0.049 nan 8.230 nan 0.000 0.433 23 V N -0.023 119.957 119.914 0.110 0.000 2.295 23 V HA -0.311 3.807 4.120 -0.005 0.000 0.246 23 V C 2.540 178.718 176.094 0.139 0.000 1.049 23 V CA 2.142 64.509 62.300 0.112 0.000 1.024 23 V CB -0.682 31.207 31.823 0.109 0.000 0.648 23 V HN 0.470 nan 8.190 nan 0.000 0.447 24 L N 0.268 121.601 121.223 0.183 0.000 2.141 24 L HA -0.078 4.259 4.340 -0.005 0.000 0.209 24 L C 2.698 179.715 176.870 0.245 0.000 1.094 24 L CA 1.416 56.423 54.840 0.278 0.000 0.763 24 L CB -0.954 41.270 42.059 0.276 0.000 0.908 24 L HN 0.333 nan 8.230 nan 0.000 0.437 25 A N 0.060 122.973 122.820 0.155 0.000 1.969 25 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 25 A C 2.383 180.032 177.584 0.108 0.000 1.169 25 A CA 2.094 54.200 52.037 0.114 0.000 0.635 25 A CB -0.776 18.273 19.000 0.081 0.000 0.810 25 A HN 0.385 nan 8.150 nan 0.000 0.445 26 T N 0.277 114.893 114.554 0.103 0.000 2.857 26 T HA 0.060 4.407 4.350 -0.005 0.000 0.266 26 T C 2.246 176.994 174.700 0.081 0.000 1.048 26 T CA 1.264 63.413 62.100 0.081 0.000 1.139 26 T CB -0.420 68.492 68.868 0.073 0.000 0.874 26 T HN 0.575 nan 8.240 nan 0.000 0.455 27 A N 1.817 124.698 122.820 0.101 0.000 1.892 27 A HA 0.019 4.337 4.320 -0.005 0.000 0.218 27 A C 2.670 180.306 177.584 0.087 0.000 1.188 27 A CA 2.070 54.124 52.037 0.028 0.000 0.631 27 A CB -1.254 17.700 19.000 -0.076 0.000 0.822 27 A HN 0.518 nan 8.150 nan 0.000 0.447 28 A N -0.659 122.322 122.820 0.268 0.000 1.877 28 A HA -0.177 4.140 4.320 -0.005 0.000 0.216 28 A C 2.159 179.766 177.584 0.039 0.000 1.186 28 A CA 1.918 54.063 52.037 0.180 0.000 0.620 28 A CB -0.447 18.632 19.000 0.132 0.000 0.822 28 A HN 0.535 nan 8.150 nan 0.000 0.443 29 K N -0.708 119.718 120.400 0.044 0.000 2.097 29 K HA 0.049 4.366 4.320 -0.005 0.000 0.205 29 K C 1.874 178.483 176.600 0.014 0.000 1.050 29 K CA 1.011 57.312 56.287 0.023 0.000 0.938 29 K CB -0.274 32.245 32.500 0.032 0.000 0.718 29 K HN 0.458 nan 8.250 nan 0.000 0.442 30 L N 0.869 122.106 121.223 0.023 0.000 2.093 30 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 30 L C 2.500 179.383 176.870 0.023 0.000 1.085 30 L CA 1.162 56.027 54.840 0.041 0.000 0.755 30 L CB -0.209 41.896 42.059 0.076 0.000 0.904 30 L HN 0.148 nan 8.230 nan 0.000 0.435 31 K N 0.085 120.410 120.400 -0.124 0.000 2.097 31 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 31 K C 2.025 178.544 176.600 -0.135 0.000 1.049 31 K CA 1.364 57.435 56.287 -0.361 0.000 0.933 31 K CB -0.022 31.964 32.500 -0.856 0.000 0.717 31 K HN 0.281 nan 8.250 nan 0.000 0.442 32 A N 1.148 123.920 122.820 -0.081 0.000 1.930 32 A HA -0.078 4.239 4.320 -0.005 0.000 0.215 32 A C 0.280 177.864 177.584 0.001 0.000 1.176 32 A CA 1.268 53.287 52.037 -0.031 0.000 0.632 32 A CB -0.342 18.644 19.000 -0.024 0.000 0.819 32 A HN 0.653 nan 8.150 nan 0.000 0.445 33 N N -0.591 118.116 118.700 0.011 0.000 2.640 33 N HA 0.373 5.110 4.740 -0.005 0.000 0.262 33 N C -3.273 172.259 175.510 0.037 0.000 1.174 33 N CA -1.525 51.539 53.050 0.024 0.000 0.791 33 N CB 1.070 39.568 38.487 0.018 0.000 1.279 33 N HN -0.038 nan 8.380 nan 0.000 0.535 34 P HA -0.023 nan 4.420 nan 0.000 0.266 34 P C -0.823 176.504 177.300 0.046 0.000 1.193 34 P CA 0.218 63.356 63.100 0.063 0.000 0.770 34 P CB 0.728 32.469 31.700 0.070 0.000 0.836 35 Q N 2.264 122.092 119.800 0.046 0.000 2.907 35 Q HA 0.201 4.538 4.340 -0.005 0.000 0.262 35 Q C -1.966 174.052 176.000 0.029 0.000 0.997 35 Q CA -1.555 54.267 55.803 0.033 0.000 0.797 35 Q CB 1.173 29.930 28.738 0.032 0.000 1.228 35 Q HN 0.338 nan 8.270 nan 0.000 0.466 36 P HA -0.191 nan 4.420 nan 0.000 0.223 36 P C 0.171 177.476 177.300 0.008 0.000 1.140 36 P CA 1.492 64.605 63.100 0.022 0.000 0.783 36 P CB 0.303 32.015 31.700 0.020 0.000 0.759 37 E N -2.458 117.741 120.200 -0.002 0.000 2.759 37 E HA 0.138 4.485 4.350 -0.005 0.000 0.220 37 E C 1.122 177.708 176.600 -0.023 0.000 0.974 37 E CA -0.206 56.178 56.400 -0.026 0.000 1.148 37 E CB -0.281 29.394 29.700 -0.042 0.000 1.059 37 E HN 0.120 nan 8.360 nan 0.000 0.493 38 L N 0.692 121.916 121.223 0.001 0.000 2.447 38 L HA -0.079 4.258 4.340 -0.005 0.000 0.225 38 L C 0.878 177.757 176.870 0.014 0.000 1.148 38 L CA 1.345 56.193 54.840 0.012 0.000 0.808 38 L CB 0.236 42.311 42.059 0.027 0.000 0.928 38 L HN 0.176 nan 8.230 nan 0.000 0.448 39 L N -0.774 120.450 121.223 0.002 0.000 3.393 39 L HA 0.190 4.528 4.340 -0.005 0.000 0.319 39 L C 0.144 177.005 176.870 -0.016 0.000 1.309 39 L CA -0.403 54.443 54.840 0.010 0.000 0.962 39 L CB 0.244 42.317 42.059 0.024 0.000 1.391 39 L HN -0.036 nan 8.230 nan 0.000 0.607 40 K N 0.767 121.124 120.400 -0.072 0.000 2.472 40 K HA -0.006 4.311 4.320 -0.005 0.000 0.280 40 K C 0.361 176.864 176.600 -0.161 0.000 1.028 40 K CA 0.854 57.021 56.287 -0.200 0.000 1.045 40 K CB 0.054 32.345 32.500 -0.348 0.000 0.902 40 K HN 0.333 nan 8.250 nan 0.000 0.478 41 H N 0.037 119.119 119.070 0.021 0.000 3.863 41 H HA -0.159 4.394 4.556 -0.005 0.000 0.160 41 H C -0.352 174.986 175.328 0.018 0.000 0.870 41 H CA 0.737 56.796 56.048 0.019 0.000 1.247 41 H CB -0.514 29.261 29.762 0.021 0.000 0.921 41 H HN 0.469 nan 8.280 nan 0.000 0.421 42 K N 1.662 122.130 120.400 0.113 0.000 2.237 42 K HA 0.499 4.816 4.320 -0.005 0.000 0.270 42 K C 0.113 176.741 176.600 0.047 0.000 1.015 42 K CA -0.307 56.022 56.287 0.071 0.000 0.949 42 K CB 1.953 34.481 32.500 0.048 0.000 0.976 42 K HN -0.021 nan 8.250 nan 0.000 0.472 43 V N 4.378 124.315 119.914 0.038 0.000 2.483 43 V HA 0.405 4.522 4.120 -0.005 0.000 0.297 43 V C -0.108 175.994 176.094 0.013 0.000 1.027 43 V CA -0.739 61.575 62.300 0.023 0.000 0.855 43 V CB 1.377 33.221 31.823 0.035 0.000 0.995 43 V HN 0.558 nan 8.190 nan 0.000 0.424 44 I N 3.952 124.514 120.570 -0.013 0.000 2.404 44 I HA 0.680 4.847 4.170 -0.005 0.000 0.293 44 I C 0.497 176.590 176.117 -0.040 0.000 0.992 44 I CA -0.649 60.635 61.300 -0.027 0.000 1.149 44 I CB 1.969 39.944 38.000 -0.041 0.000 1.315 44 I HN 0.649 nan 8.210 nan 0.000 0.446 45 A N 4.287 127.079 122.820 -0.046 0.000 2.328 45 A HA 0.468 4.786 4.320 -0.005 0.000 0.284 45 A C 0.010 177.520 177.584 -0.123 0.000 1.160 45 A CA -0.245 51.747 52.037 -0.075 0.000 0.818 45 A CB 0.770 19.732 19.000 -0.064 0.000 1.087 45 A HN 0.633 nan 8.150 nan 0.000 0.504 46 S N 1.718 117.338 115.700 -0.134 0.000 2.532 46 S HA 0.422 4.889 4.470 -0.005 0.000 0.318 46 S C -0.823 173.675 174.600 -0.170 0.000 1.083 46 S CA -0.497 57.676 58.200 -0.045 0.000 1.131 46 S CB -0.290 62.926 63.200 0.026 0.000 0.973 46 S HN 0.722 nan 8.310 nan 0.000 0.468 47 C N 6.580 125.714 119.300 -0.277 0.000 2.301 47 C HA 0.534 4.991 4.460 -0.005 0.000 0.313 47 C C -0.715 174.096 174.990 -0.300 0.000 1.121 47 C CA -0.847 57.777 59.018 -0.655 0.000 1.507 47 C CB -1.702 25.740 27.740 -0.496 0.000 1.975 47 C HN 0.806 nan 8.230 nan 0.000 0.425 48 F N 2.221 121.993 119.950 -0.297 0.000 2.404 48 F HA 0.451 4.976 4.527 -0.005 0.000 0.354 48 F C 0.512 176.318 175.800 0.011 0.000 1.122 48 F CA -0.876 57.112 58.000 -0.020 0.000 1.080 48 F CB 0.714 39.711 39.000 -0.004 0.000 1.131 48 F HN 0.504 nan 8.300 nan 0.000 0.471 49 F N 0.556 120.595 119.950 0.148 0.000 2.695 49 F HA 0.233 4.757 4.527 -0.005 0.000 0.303 49 F C 0.717 176.509 175.800 -0.014 0.000 1.091 49 F CA -0.150 57.878 58.000 0.045 0.000 1.300 49 F CB 0.091 38.972 39.000 -0.199 0.000 1.071 49 F HN 0.388 nan 8.300 nan 0.000 0.578 50 E N -0.010 120.321 120.200 0.218 0.000 2.410 50 E HA 0.735 5.082 4.350 -0.005 0.000 0.269 50 E C -0.692 176.020 176.600 0.187 0.000 0.937 50 E CA -1.032 55.455 56.400 0.145 0.000 0.793 50 E CB 1.924 31.692 29.700 0.114 0.000 1.314 50 E HN -0.012 nan 8.360 nan 0.000 0.447 51 A N 1.019 123.919 122.820 0.133 0.000 2.296 51 A HA 0.602 4.919 4.320 -0.005 0.000 0.264 51 A C -0.341 177.330 177.584 0.146 0.000 1.097 51 A CA 0.240 52.346 52.037 0.116 0.000 0.811 51 A CB 0.868 19.908 19.000 0.067 0.000 1.072 51 A HN 0.383 nan 8.150 nan 0.000 0.495 52 S N -1.775 113.970 115.700 0.076 0.000 2.604 52 S HA 0.457 4.925 4.470 -0.005 0.000 0.296 52 S C 0.051 174.635 174.600 -0.027 0.000 1.097 52 S CA 0.158 58.392 58.200 0.056 0.000 0.883 52 S CB 0.808 64.067 63.200 0.099 0.000 1.081 52 S HN 0.795 nan 8.310 nan 0.000 0.448 53 T N 3.731 118.288 114.554 0.005 0.000 3.138 53 T HA 0.204 4.551 4.350 -0.005 0.000 0.245 53 T C 1.677 176.372 174.700 -0.009 0.000 0.982 53 T CA 0.233 62.325 62.100 -0.015 0.000 1.134 53 T CB -0.052 68.820 68.868 0.008 0.000 1.032 53 T HN 0.557 nan 8.240 nan 0.000 0.442 54 R N 0.970 121.494 120.500 0.039 0.000 2.066 54 R HA 0.142 4.480 4.340 -0.005 0.000 0.224 54 R C 2.622 178.967 176.300 0.075 0.000 1.122 54 R CA 1.398 57.527 56.100 0.049 0.000 0.974 54 R CB -0.713 29.631 30.300 0.074 0.000 0.871 54 R HN 0.190 nan 8.270 nan 0.000 0.435 55 T N 1.037 115.690 114.554 0.166 0.000 2.595 55 T HA -0.224 4.123 4.350 -0.005 0.000 0.264 55 T C 1.803 176.662 174.700 0.266 0.000 1.058 55 T CA 1.641 63.934 62.100 0.322 0.000 1.166 55 T CB -0.255 68.949 68.868 0.560 0.000 0.863 55 T HN 0.226 nan 8.240 nan 0.000 0.415 56 R N 0.481 120.898 120.500 -0.138 0.000 2.082 56 R HA -0.048 4.289 4.340 -0.005 0.000 0.234 56 R C 2.559 178.783 176.300 -0.128 0.000 1.136 56 R CA 1.419 57.199 56.100 -0.533 0.000 0.935 56 R CB -0.539 29.100 30.300 -1.102 0.000 0.842 56 R HN 0.353 nan 8.270 nan 0.000 0.430 57 L N 0.397 121.560 121.223 -0.101 0.000 2.017 57 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 57 L C 2.730 179.605 176.870 0.009 0.000 1.073 57 L CA 1.769 56.586 54.840 -0.038 0.000 0.745 57 L CB -0.579 41.452 42.059 -0.047 0.000 0.894 57 L HN 0.430 nan 8.230 nan 0.000 0.432 58 S N -0.538 115.162 115.700 -0.001 0.000 2.383 58 S HA -0.187 4.280 4.470 -0.005 0.000 0.227 58 S C 1.962 176.550 174.600 -0.020 0.000 1.026 58 S CA 0.740 58.911 58.200 -0.049 0.000 0.981 58 S CB -0.701 62.438 63.200 -0.103 0.000 0.818 58 S HN 0.218 nan 8.310 nan 0.000 0.472 59 F N 2.467 122.430 119.950 0.022 0.000 2.069 59 F HA 0.019 4.543 4.527 -0.004 0.000 0.298 59 F C 2.674 178.493 175.800 0.032 0.000 1.113 59 F CA 1.633 59.664 58.000 0.053 0.000 1.214 59 F CB -0.636 38.444 39.000 0.134 0.000 0.978 59 F HN 0.303 nan 8.300 nan 0.000 0.474 60 E N -1.164 119.182 120.200 0.244 0.000 2.106 60 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 60 E C 2.092 178.835 176.600 0.239 0.000 0.984 60 E CA 1.668 58.173 56.400 0.175 0.000 0.806 60 E CB -0.262 29.528 29.700 0.149 0.000 0.750 60 E HN 0.329 nan 8.360 nan 0.000 0.458 61 T N 0.637 115.292 114.554 0.169 0.000 2.708 61 T HA -0.137 4.211 4.350 -0.005 0.000 0.266 61 T C 2.137 176.904 174.700 0.111 0.000 1.037 61 T CA 1.352 63.533 62.100 0.134 0.000 1.146 61 T CB -0.205 68.674 68.868 0.018 0.000 0.865 61 T HN 0.052 nan 8.240 nan 0.000 0.435 62 S N 1.660 117.395 115.700 0.058 0.000 2.353 62 S HA -0.128 4.339 4.470 -0.005 0.000 0.222 62 S C 2.151 176.789 174.600 0.064 0.000 1.035 62 S CA 1.479 59.701 58.200 0.036 0.000 1.025 62 S CB -0.510 62.693 63.200 0.005 0.000 0.902 62 S HN 0.428 nan 8.310 nan 0.000 0.440 63 M N 0.789 120.429 119.600 0.065 0.000 2.082 63 M HA -0.184 4.293 4.480 -0.005 0.000 0.258 63 M C 2.192 178.456 176.300 -0.060 0.000 1.069 63 M CA 1.569 56.858 55.300 -0.019 0.000 1.102 63 M CB -0.746 31.790 32.600 -0.107 0.000 1.336 63 M HN 0.372 nan 8.290 nan 0.000 0.404 64 H N -0.637 118.454 119.070 0.035 0.000 2.357 64 H HA -0.044 4.509 4.556 -0.005 0.000 0.301 64 H C 2.229 177.566 175.328 0.014 0.000 1.082 64 H CA 1.460 57.520 56.048 0.019 0.000 1.342 64 H CB -0.336 29.432 29.762 0.010 0.000 1.389 64 H HN 0.224 nan 8.280 nan 0.000 0.511 65 R N 0.671 121.253 120.500 0.137 0.000 2.249 65 R HA -0.035 4.303 4.340 -0.005 0.000 0.230 65 R C 1.842 178.178 176.300 0.060 0.000 1.121 65 R CA 0.490 56.636 56.100 0.077 0.000 0.997 65 R CB -0.142 30.186 30.300 0.048 0.000 0.867 65 R HN 0.262 nan 8.270 nan 0.000 0.465 66 L N -1.902 119.353 121.223 0.052 0.000 2.728 66 L HA 0.310 4.647 4.340 -0.005 0.000 0.238 66 L C 1.040 177.922 176.870 0.020 0.000 1.143 66 L CA 0.351 55.213 54.840 0.036 0.000 0.937 66 L CB 0.679 42.761 42.059 0.038 0.000 1.225 66 L HN 0.443 nan 8.230 nan 0.000 0.507 67 G N 0.166 108.981 108.800 0.025 0.000 2.195 67 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.246 67 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.246 67 G C 0.524 175.422 174.900 -0.004 0.000 0.984 67 G CA 0.061 45.167 45.100 0.010 0.000 0.633 67 G HN 0.468 nan 8.290 nan 0.000 0.525 68 A N -0.063 122.743 122.820 -0.022 0.000 2.310 68 A HA 0.787 5.105 4.320 -0.005 0.000 0.260 68 A C 0.831 178.365 177.584 -0.083 0.000 1.112 68 A CA 1.152 53.166 52.037 -0.038 0.000 0.804 68 A CB 0.468 19.441 19.000 -0.045 0.000 1.081 68 A HN 1.113 nan 8.150 nan 0.000 0.499 69 S N -1.891 113.770 115.700 -0.066 0.000 2.704 69 S HA 0.695 5.163 4.470 -0.005 0.000 0.305 69 S C -0.834 173.695 174.600 -0.119 0.000 1.107 69 S CA -0.531 57.625 58.200 -0.074 0.000 0.993 69 S CB 1.702 64.907 63.200 0.008 0.000 1.110 69 S HN 0.717 nan 8.310 nan 0.000 0.534 70 V N 1.638 121.498 119.914 -0.090 0.000 2.760 70 V HA 0.698 4.815 4.120 -0.005 0.000 0.309 70 V C -0.746 175.343 176.094 -0.009 0.000 1.077 70 V CA -0.783 61.477 62.300 -0.066 0.000 0.910 70 V CB 1.611 33.381 31.823 -0.088 0.000 1.008 70 V HN 0.794 nan 8.190 nan 0.000 0.424 71 V N 1.009 120.916 119.914 -0.013 0.000 2.876 71 V HA 1.155 5.272 4.120 -0.005 0.000 0.312 71 V C 0.048 176.120 176.094 -0.037 0.000 1.085 71 V CA 0.296 62.596 62.300 0.002 0.000 0.945 71 V CB 1.390 33.229 31.823 0.026 0.000 1.017 71 V HN 1.473 nan 8.190 nan 0.000 0.428 72 G N 2.346 111.123 108.800 -0.038 0.000 2.360 72 G HA2 0.648 4.605 3.960 -0.005 0.000 0.276 72 G HA3 0.648 4.605 3.960 -0.005 0.000 0.276 72 G C -1.538 173.313 174.900 -0.082 0.000 1.256 72 G CA 0.018 45.006 45.100 -0.186 0.000 0.890 72 G HN 1.965 nan 8.290 nan 0.000 0.486 73 F N -1.736 118.201 119.950 -0.021 0.000 2.686 73 F HA 0.769 5.293 4.527 -0.005 0.000 0.311 73 F C 0.499 176.277 175.800 -0.037 0.000 1.128 73 F CA -0.469 57.496 58.000 -0.057 0.000 0.946 73 F CB 1.617 40.547 39.000 -0.116 0.000 1.336 73 F HN 0.636 nan 8.300 nan 0.000 0.457 74 S N -1.501 114.313 115.700 0.190 0.000 2.666 74 S HA 0.344 4.811 4.470 -0.005 0.000 0.239 74 S C -0.873 173.803 174.600 0.127 0.000 1.031 74 S CA 0.030 58.301 58.200 0.117 0.000 1.015 74 S CB 0.028 63.235 63.200 0.012 0.000 0.981 74 S HN 0.761 nan 8.310 nan 0.000 0.547 75 D N 1.202 121.677 120.400 0.126 0.000 2.931 75 D HA 0.289 4.927 4.640 -0.005 0.000 0.215 75 D C 0.109 176.341 176.300 -0.112 0.000 1.297 75 D CA -0.301 53.715 54.000 0.026 0.000 0.892 75 D CB 1.759 42.564 40.800 0.007 0.000 1.642 75 D HN -0.027 nan 8.370 nan 0.000 0.560 76 S N 1.580 117.168 115.700 -0.187 0.000 2.701 76 S HA 0.239 4.706 4.470 -0.005 0.000 0.220 76 S C 1.662 176.141 174.600 -0.200 0.000 0.954 76 S CA 0.266 58.251 58.200 -0.359 0.000 0.936 76 S CB 0.277 63.379 63.200 -0.163 0.000 0.777 76 S HN 0.484 nan 8.310 nan 0.000 0.518 77 A N 2.300 125.047 122.820 -0.122 0.000 2.015 77 A HA 0.063 4.380 4.320 -0.005 0.000 0.219 77 A C 1.679 179.209 177.584 -0.089 0.000 1.163 77 A CA 1.127 53.117 52.037 -0.078 0.000 0.646 77 A CB -0.489 18.483 19.000 -0.046 0.000 0.806 77 A HN 0.580 nan 8.150 nan 0.000 0.448 78 N N -0.587 118.041 118.700 -0.119 0.000 2.234 78 N HA 0.111 4.848 4.740 -0.005 0.000 0.227 78 N C -0.160 175.266 175.510 -0.139 0.000 1.151 78 N CA 0.484 53.474 53.050 -0.100 0.000 0.865 78 N CB 0.623 39.071 38.487 -0.066 0.000 1.066 78 N HN 0.513 nan 8.380 nan 0.000 0.515 79 T N -3.830 110.591 114.554 -0.221 0.000 2.934 79 T HA 0.289 4.636 4.350 -0.005 0.000 0.283 79 T C 1.228 175.845 174.700 -0.139 0.000 1.005 79 T CA -0.659 61.283 62.100 -0.263 0.000 1.041 79 T CB 1.706 70.243 68.868 -0.552 0.000 1.042 79 T HN -0.206 nan 8.240 nan 0.000 0.505 80 S N 0.198 115.845 115.700 -0.089 0.000 2.419 80 S HA -0.051 4.416 4.470 -0.005 0.000 0.233 80 S C 1.758 176.336 174.600 -0.037 0.000 1.016 80 S CA 0.619 58.793 58.200 -0.044 0.000 0.974 80 S CB -0.650 62.540 63.200 -0.017 0.000 0.786 80 S HN 0.637 nan 8.310 nan 0.000 0.492 81 L N 0.903 122.101 121.223 -0.042 0.000 2.056 81 L HA -0.009 4.328 4.340 -0.005 0.000 0.207 81 L C 2.267 179.128 176.870 -0.016 0.000 1.078 81 L CA 1.421 56.258 54.840 -0.005 0.000 0.749 81 L CB -0.640 41.456 42.059 0.062 0.000 0.901 81 L HN 0.406 nan 8.230 nan 0.000 0.433 82 G N -1.147 107.622 108.800 -0.052 0.000 2.453 82 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.215 82 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.215 82 G C 1.496 176.375 174.900 -0.037 0.000 1.147 82 G CA 0.190 45.264 45.100 -0.044 0.000 0.802 82 G HN 0.163 nan 8.290 nan 0.000 0.535 83 K N -0.152 120.224 120.400 -0.040 0.000 2.380 83 K HA 0.185 4.502 4.320 -0.005 0.000 0.198 83 K C 1.083 177.670 176.600 -0.022 0.000 1.070 83 K CA 0.218 56.487 56.287 -0.030 0.000 1.040 83 K CB 0.883 33.364 32.500 -0.032 0.000 0.903 83 K HN 0.239 nan 8.250 nan 0.000 0.549 84 K N -0.180 120.207 120.400 -0.022 0.000 2.469 84 K HA 0.184 4.501 4.320 -0.005 0.000 0.204 84 K C 0.443 177.034 176.600 -0.015 0.000 1.047 84 K CA 0.337 56.614 56.287 -0.016 0.000 1.072 84 K CB 1.313 33.804 32.500 -0.015 0.000 0.863 84 K HN 0.141 nan 8.250 nan 0.000 0.530 85 G N 2.456 111.247 108.800 -0.015 0.000 2.147 85 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.244 85 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.244 85 G C -0.157 174.733 174.900 -0.017 0.000 1.005 85 G CA 0.384 45.475 45.100 -0.014 0.000 0.713 85 G HN 0.459 nan 8.290 nan 0.000 0.515 86 E N 1.010 121.200 120.200 -0.016 0.000 2.390 86 E HA 0.496 4.843 4.350 -0.005 0.000 0.261 86 E C 1.332 177.914 176.600 -0.029 0.000 1.076 86 E CA 0.220 56.606 56.400 -0.023 0.000 0.905 86 E CB 0.418 30.108 29.700 -0.016 0.000 0.984 86 E HN 0.452 nan 8.360 nan 0.000 0.427 87 T N 1.556 116.076 114.554 -0.057 0.000 2.882 87 T HA 0.084 4.432 4.350 -0.005 0.000 0.287 87 T C 1.028 175.669 174.700 -0.098 0.000 1.014 87 T CA -0.723 61.326 62.100 -0.085 0.000 1.049 87 T CB 1.015 69.806 68.868 -0.128 0.000 1.001 87 T HN 0.537 nan 8.240 nan 0.000 0.525 88 L N 1.918 123.070 121.223 -0.118 0.000 2.093 88 L HA 0.176 4.513 4.340 -0.005 0.000 0.208 88 L C 2.696 179.440 176.870 -0.210 0.000 1.085 88 L CA 2.089 56.854 54.840 -0.125 0.000 0.755 88 L CB -1.323 40.624 42.059 -0.186 0.000 0.904 88 L HN 0.935 nan 8.230 nan 0.000 0.435 89 A N -0.583 122.015 122.820 -0.370 0.000 1.883 89 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 89 A C 2.031 179.266 177.584 -0.581 0.000 1.186 89 A CA 2.062 53.611 52.037 -0.813 0.000 0.624 89 A CB -0.868 17.433 19.000 -1.166 0.000 0.822 89 A HN 0.513 nan 8.150 nan 0.000 0.444 90 D N -0.881 119.315 120.400 -0.340 0.000 2.144 90 D HA -0.068 4.569 4.640 -0.005 0.000 0.200 90 D C 2.074 178.299 176.300 -0.124 0.000 0.978 90 D CA 1.646 55.525 54.000 -0.201 0.000 0.833 90 D CB -0.634 40.091 40.800 -0.125 0.000 0.961 90 D HN 0.390 nan 8.370 nan 0.000 0.470 91 T N 1.638 116.145 114.554 -0.079 0.000 2.580 91 T HA -0.143 4.204 4.350 -0.005 0.000 0.265 91 T C 1.936 176.638 174.700 0.005 0.000 1.063 91 T CA 0.836 62.944 62.100 0.014 0.000 1.170 91 T CB -0.171 68.766 68.868 0.116 0.000 0.863 91 T HN 0.084 nan 8.240 nan 0.000 0.418 92 I N 1.358 121.920 120.570 -0.012 0.000 2.335 92 I HA -0.111 4.056 4.170 -0.005 0.000 0.251 92 I C 2.607 178.703 176.117 -0.035 0.000 1.129 92 I CA 1.079 62.378 61.300 -0.001 0.000 1.402 92 I CB -1.578 36.433 38.000 0.018 0.000 1.069 92 I HN 0.178 nan 8.210 nan 0.000 0.424 93 S N 0.963 116.619 115.700 -0.073 0.000 2.348 93 S HA -0.122 4.345 4.470 -0.005 0.000 0.221 93 S C 2.211 176.751 174.600 -0.100 0.000 1.033 93 S CA 1.765 59.933 58.200 -0.053 0.000 1.010 93 S CB -0.331 62.830 63.200 -0.065 0.000 0.891 93 S HN 0.468 nan 8.310 nan 0.000 0.442 94 V N 0.522 120.358 119.914 -0.130 0.000 2.358 94 V HA -0.074 4.043 4.120 -0.005 0.000 0.246 94 V C 1.947 177.726 176.094 -0.524 0.000 1.047 94 V CA 1.492 63.651 62.300 -0.235 0.000 1.035 94 V CB -1.032 30.710 31.823 -0.134 0.000 0.658 94 V HN 0.457 nan 8.190 nan 0.000 0.452 95 I N 2.489 122.852 120.570 -0.346 0.000 2.163 95 I HA -0.227 3.940 4.170 -0.005 0.000 0.243 95 I C 2.843 178.774 176.117 -0.310 0.000 1.085 95 I CA 2.146 63.233 61.300 -0.355 0.000 1.347 95 I CB -0.593 37.377 38.000 -0.051 0.000 1.044 95 I HN 0.578 nan 8.210 nan 0.000 0.408 96 S N -0.201 115.396 115.700 -0.171 0.000 2.584 96 S HA -0.131 4.336 4.470 -0.005 0.000 0.240 96 S C 1.613 176.149 174.600 -0.106 0.000 0.975 96 S CA 1.214 59.360 58.200 -0.090 0.000 0.949 96 S CB -1.028 62.155 63.200 -0.028 0.000 0.761 96 S HN 0.612 nan 8.310 nan 0.000 0.536 97 T N -2.595 111.820 114.554 -0.232 0.000 3.186 97 T HA 0.351 4.699 4.350 -0.005 0.000 0.257 97 T C 0.524 175.256 174.700 0.053 0.000 1.029 97 T CA -0.437 61.592 62.100 -0.119 0.000 0.916 97 T CB -0.335 68.470 68.868 -0.105 0.000 1.041 97 T HN 0.404 nan 8.240 nan 0.000 0.562 98 Y N 0.574 120.887 120.300 0.022 0.000 2.652 98 Y HA 0.440 4.987 4.550 -0.005 0.000 0.274 98 Y C 1.017 176.924 175.900 0.012 0.000 1.148 98 Y CA -1.093 57.018 58.100 0.017 0.000 1.219 98 Y CB 0.080 38.553 38.460 0.020 0.000 1.337 98 Y HN 0.307 nan 8.280 nan 0.000 0.490 99 V N -2.036 117.974 119.914 0.160 0.000 3.177 99 V HA 0.531 4.648 4.120 -0.005 0.000 0.319 99 V C 0.412 176.533 176.094 0.045 0.000 1.125 99 V CA -0.647 61.706 62.300 0.089 0.000 1.029 99 V CB 1.978 33.842 31.823 0.068 0.000 1.119 99 V HN -0.021 nan 8.190 nan 0.000 0.452 100 D N 0.597 121.014 120.400 0.029 0.000 2.355 100 D HA 0.475 5.112 4.640 -0.005 0.000 0.206 100 D C 0.574 176.867 176.300 -0.011 0.000 1.010 100 D CA 1.494 55.500 54.000 0.011 0.000 0.875 100 D CB 1.223 42.035 40.800 0.020 0.000 0.966 100 D HN 0.949 nan 8.370 nan 0.000 0.512 101 A N 0.204 123.017 122.820 -0.011 0.000 2.612 101 A HA 0.645 4.962 4.320 -0.005 0.000 0.293 101 A C -1.589 175.974 177.584 -0.034 0.000 1.075 101 A CA -0.599 51.423 52.037 -0.024 0.000 0.680 101 A CB 1.229 20.211 19.000 -0.029 0.000 1.279 101 A HN 0.001 nan 8.150 nan 0.000 0.411 102 I N 1.387 121.934 120.570 -0.038 0.000 2.410 102 I HA 0.422 4.589 4.170 -0.005 0.000 0.286 102 I C -0.871 175.175 176.117 -0.118 0.000 1.009 102 I CA -0.871 60.391 61.300 -0.063 0.000 1.111 102 I CB 1.920 39.908 38.000 -0.020 0.000 1.262 102 I HN 0.317 nan 8.210 nan 0.000 0.443 103 V N 7.746 127.533 119.914 -0.212 0.000 2.370 103 V HA 0.524 4.642 4.120 -0.005 0.000 0.283 103 V C 0.018 175.897 176.094 -0.359 0.000 1.023 103 V CA -0.366 61.718 62.300 -0.361 0.000 0.857 103 V CB 1.434 32.876 31.823 -0.634 0.000 0.985 103 V HN 0.749 nan 8.190 nan 0.000 0.443 104 M N 4.475 123.875 119.600 -0.334 0.000 2.550 104 M HA 0.766 5.243 4.480 -0.005 0.000 0.292 104 M C -0.895 175.160 176.300 -0.408 0.000 1.221 104 M CA -0.813 54.281 55.300 -0.345 0.000 0.873 104 M CB 2.527 35.099 32.600 -0.048 0.000 1.727 104 M HN 0.429 nan 8.290 nan 0.000 0.459 105 R N 1.193 121.420 120.500 -0.456 0.000 2.621 105 R HA 0.580 4.917 4.340 -0.005 0.000 0.292 105 R C -1.845 174.520 176.300 0.108 0.000 0.969 105 R CA -0.414 55.532 56.100 -0.256 0.000 0.887 105 R CB 1.450 31.516 30.300 -0.390 0.000 1.180 105 R HN 0.935 nan 8.270 nan 0.000 0.450 106 H N 4.386 123.445 119.070 -0.018 0.000 2.930 106 H HA 0.286 4.839 4.556 -0.005 0.000 0.371 106 H C -2.196 173.127 175.328 -0.008 0.000 1.169 106 H CA -1.968 54.077 56.048 -0.006 0.000 1.157 106 H CB 2.946 32.611 29.762 -0.162 0.000 1.789 106 H HN 0.440 nan 8.280 nan 0.000 0.547 107 P HA -0.052 nan 4.420 nan 0.000 0.223 107 P C -0.231 177.173 177.300 0.174 0.000 1.151 107 P CA 0.815 63.963 63.100 0.079 0.000 0.787 107 P CB 1.037 32.722 31.700 -0.025 0.000 0.788 108 Q N 0.324 120.343 119.800 0.365 0.000 2.245 108 Q HA 0.277 4.614 4.340 -0.005 0.000 0.256 108 Q C -0.421 175.599 176.000 0.033 0.000 0.942 108 Q CA -0.767 55.121 55.803 0.142 0.000 0.896 108 Q CB 1.257 30.051 28.738 0.093 0.000 1.272 108 Q HN -0.006 nan 8.270 nan 0.000 0.442 109 E N 0.232 120.446 120.200 0.025 0.000 2.414 109 E HA 0.210 4.557 4.350 -0.005 0.000 0.263 109 E C 0.728 177.299 176.600 -0.048 0.000 1.000 109 E CA 1.219 57.623 56.400 0.006 0.000 0.914 109 E CB 0.403 30.120 29.700 0.028 0.000 0.948 109 E HN 0.835 nan 8.360 nan 0.000 0.444 110 G N 2.069 110.833 108.800 -0.059 0.000 2.148 110 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.254 110 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.254 110 G C 0.993 175.807 174.900 -0.144 0.000 0.981 110 G CA 0.569 45.615 45.100 -0.090 0.000 0.670 110 G HN 0.651 nan 8.290 nan 0.000 0.528 111 A N -0.022 122.671 122.820 -0.212 0.000 1.929 111 A HA 0.517 4.834 4.320 -0.005 0.000 0.216 111 A C 2.771 180.215 177.584 -0.233 0.000 1.176 111 A CA 2.201 54.018 52.037 -0.366 0.000 0.628 111 A CB -0.681 17.868 19.000 -0.752 0.000 0.816 111 A HN 1.723 nan 8.150 nan 0.000 0.444 112 A N -0.047 122.681 122.820 -0.153 0.000 1.969 112 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 112 A C 2.149 179.659 177.584 -0.123 0.000 1.169 112 A CA 1.960 53.930 52.037 -0.111 0.000 0.635 112 A CB -0.401 18.560 19.000 -0.065 0.000 0.810 112 A HN 0.477 nan 8.150 nan 0.000 0.445 113 R N -0.141 120.288 120.500 -0.118 0.000 2.070 113 R HA -0.089 4.248 4.340 -0.005 0.000 0.233 113 R C 2.039 178.259 176.300 -0.133 0.000 1.137 113 R CA 1.595 57.617 56.100 -0.130 0.000 0.945 113 R CB -0.825 29.411 30.300 -0.106 0.000 0.845 113 R HN 0.377 nan 8.270 nan 0.000 0.430 114 L N 0.729 121.894 121.223 -0.097 0.000 2.010 114 L HA -0.186 4.152 4.340 -0.005 0.000 0.219 114 L C 2.014 178.920 176.870 0.059 0.000 1.077 114 L CA 2.680 57.508 54.840 -0.020 0.000 0.773 114 L CB -1.660 40.391 42.059 -0.014 0.000 0.892 114 L HN 0.408 nan 8.230 nan 0.000 0.436 115 A N -0.980 121.850 122.820 0.016 0.000 2.139 115 A HA -0.219 4.098 4.320 -0.005 0.000 0.221 115 A C 2.191 179.770 177.584 -0.009 0.000 1.159 115 A CA 2.201 54.274 52.037 0.061 0.000 0.662 115 A CB -1.020 17.972 19.000 -0.013 0.000 0.796 115 A HN 0.742 nan 8.150 nan 0.000 0.463 116 T N -2.725 111.728 114.554 -0.169 0.000 3.043 116 T HA 0.007 4.354 4.350 -0.005 0.000 0.263 116 T C 1.251 175.812 174.700 -0.232 0.000 1.094 116 T CA 1.177 63.067 62.100 -0.350 0.000 1.127 116 T CB -0.260 68.185 68.868 -0.704 0.000 0.905 116 T HN 0.623 nan 8.240 nan 0.000 0.490 117 E N -0.151 119.885 120.200 -0.274 0.000 2.502 117 E HA 0.173 4.520 4.350 -0.005 0.000 0.194 117 E C 0.169 176.411 176.600 -0.597 0.000 1.062 117 E CA 0.351 56.469 56.400 -0.470 0.000 0.867 117 E CB -0.025 29.280 29.700 -0.658 0.000 0.888 117 E HN 0.660 nan 8.360 nan 0.000 0.510 118 F N -1.153 118.760 119.950 -0.062 0.000 2.856 118 F HA 0.094 4.618 4.527 -0.005 0.000 0.338 118 F C 1.705 177.486 175.800 -0.032 0.000 1.100 118 F CA -0.188 57.786 58.000 -0.044 0.000 1.150 118 F CB 0.698 39.668 39.000 -0.049 0.000 1.101 118 F HN -0.079 nan 8.300 nan 0.000 0.548 119 S N -0.744 115.036 115.700 0.133 0.000 2.593 119 S HA 0.447 4.914 4.470 -0.005 0.000 0.217 119 S C 1.617 176.261 174.600 0.073 0.000 0.966 119 S CA 0.293 58.550 58.200 0.096 0.000 0.914 119 S CB -0.598 62.669 63.200 0.111 0.000 0.776 119 S HN 0.552 nan 8.310 nan 0.000 0.523 120 G N 3.941 112.780 108.800 0.064 0.000 2.622 120 G HA2 -0.470 3.487 3.960 -0.005 0.000 0.307 120 G HA3 -0.470 3.487 3.960 -0.005 0.000 0.307 120 G C 0.720 175.643 174.900 0.039 0.000 1.226 120 G CA 0.430 45.554 45.100 0.040 0.000 0.997 120 G HN 0.609 nan 8.290 nan 0.000 0.551 121 N N 0.551 119.257 118.700 0.010 0.000 2.409 121 N HA 0.012 4.749 4.740 -0.005 0.000 0.179 121 N C 1.196 176.672 175.510 -0.056 0.000 1.032 121 N CA 1.376 54.410 53.050 -0.026 0.000 0.898 121 N CB -0.367 38.104 38.487 -0.027 0.000 0.971 121 N HN 0.661 nan 8.380 nan 0.000 0.441 122 V N 4.455 124.359 119.914 -0.017 0.000 2.485 122 V HA 0.120 4.237 4.120 -0.005 0.000 0.287 122 V C -1.815 174.267 176.094 -0.020 0.000 1.022 122 V CA -1.167 61.117 62.300 -0.026 0.000 1.067 122 V CB 0.481 32.306 31.823 0.004 0.000 0.967 122 V HN 0.196 nan 8.190 nan 0.000 0.479 123 P HA 0.185 nan 4.420 nan 0.000 0.271 123 P C -0.740 176.637 177.300 0.129 0.000 1.218 123 P CA -0.109 62.856 63.100 -0.225 0.000 0.780 123 P CB 1.332 32.865 31.700 -0.278 0.000 0.901 124 V N 4.390 124.616 119.914 0.521 0.000 2.357 124 V HA 0.242 4.360 4.120 -0.005 0.000 0.284 124 V C 0.449 176.624 176.094 0.134 0.000 1.018 124 V CA -0.627 61.803 62.300 0.217 0.000 0.841 124 V CB 1.074 32.942 31.823 0.076 0.000 0.991 124 V HN 0.367 nan 8.190 nan 0.000 0.437 125 L N 4.362 125.608 121.223 0.038 0.000 2.276 125 L HA 0.472 4.809 4.340 -0.005 0.000 0.286 125 L C 0.320 177.191 176.870 0.003 0.000 1.061 125 L CA -0.436 54.428 54.840 0.041 0.000 0.807 125 L CB 1.090 43.167 42.059 0.031 0.000 1.177 125 L HN 0.552 nan 8.230 nan 0.000 0.429 126 N N 2.788 121.522 118.700 0.057 0.000 2.482 126 N HA 0.186 4.924 4.740 -0.005 0.000 0.242 126 N C 0.452 176.028 175.510 0.109 0.000 1.100 126 N CA -0.186 52.889 53.050 0.042 0.000 0.946 126 N CB 1.480 39.998 38.487 0.052 0.000 1.227 126 N HN 0.687 nan 8.380 nan 0.000 0.508 127 A N 2.397 125.230 122.820 0.022 0.000 2.265 127 A HA 0.463 4.780 4.320 -0.005 0.000 0.213 127 A C 0.825 178.421 177.584 0.021 0.000 1.255 127 A CA 0.326 52.449 52.037 0.143 0.000 0.862 127 A CB -0.974 18.028 19.000 0.004 0.000 0.852 127 A HN 0.892 nan 8.150 nan 0.000 0.484 128 G N 0.425 109.214 108.800 -0.018 0.000 2.931 128 G HA2 0.325 4.282 3.960 -0.005 0.000 0.675 128 G HA3 0.325 4.282 3.960 -0.005 0.000 0.675 128 G C -1.515 173.360 174.900 -0.042 0.000 1.339 128 G CA -0.313 44.716 45.100 -0.118 0.000 0.866 128 G HN 0.627 nan 8.290 nan 0.000 0.616 129 D N 1.487 121.888 120.400 0.002 0.000 2.421 129 D HA 0.613 5.250 4.640 -0.005 0.000 0.254 129 D C 1.187 177.519 176.300 0.053 0.000 1.238 129 D CA 0.580 54.596 54.000 0.027 0.000 0.919 129 D CB 0.776 41.575 40.800 -0.000 0.000 1.152 129 D HN 1.927 nan 8.370 nan 0.000 0.552 130 G N 3.179 112.020 108.800 0.068 0.000 2.622 130 G HA2 -0.342 3.616 3.960 -0.005 0.000 0.307 130 G HA3 -0.342 3.616 3.960 -0.005 0.000 0.307 130 G C 0.643 175.601 174.900 0.097 0.000 1.226 130 G CA 0.954 46.104 45.100 0.085 0.000 0.997 130 G HN 1.215 nan 8.290 nan 0.000 0.551 131 S N 0.648 116.439 115.700 0.153 0.000 2.601 131 S HA 0.335 4.802 4.470 -0.005 0.000 0.244 131 S C 1.063 175.830 174.600 0.278 0.000 1.001 131 S CA 0.832 59.154 58.200 0.204 0.000 0.984 131 S CB 0.627 64.028 63.200 0.335 0.000 0.842 131 S HN 0.788 nan 8.310 nan 0.000 0.474 132 N N 2.189 121.019 118.700 0.216 0.000 2.242 132 N HA 0.074 4.811 4.740 -0.005 0.000 0.198 132 N C 0.283 175.962 175.510 0.281 0.000 1.042 132 N CA 1.025 54.224 53.050 0.249 0.000 0.964 132 N CB 0.001 38.559 38.487 0.119 0.000 1.156 132 N HN 0.319 nan 8.380 nan 0.000 0.503 133 Q N -0.930 118.975 119.800 0.174 0.000 2.359 133 Q HA 0.241 4.578 4.340 -0.005 0.000 0.275 133 Q C -1.010 175.113 176.000 0.205 0.000 1.082 133 Q CA -0.447 55.464 55.803 0.180 0.000 0.849 133 Q CB 1.813 30.634 28.738 0.139 0.000 1.377 133 Q HN 0.546 nan 8.270 nan 0.000 0.452 134 H N 1.143 120.271 119.070 0.096 0.000 2.927 134 H HA 0.179 4.732 4.556 -0.005 0.000 0.213 134 H C -2.162 173.231 175.328 0.109 0.000 1.363 134 H CA -1.785 54.326 56.048 0.104 0.000 1.369 134 H CB 0.570 30.390 29.762 0.098 0.000 2.040 134 H HN 0.299 nan 8.280 nan 0.000 0.544 135 P HA -0.159 nan 4.420 nan 0.000 0.216 135 P C 1.393 178.752 177.300 0.099 0.000 1.150 135 P CA 1.758 64.940 63.100 0.137 0.000 0.837 135 P CB 0.100 31.883 31.700 0.137 0.000 0.786 136 T N -3.871 110.758 114.554 0.125 0.000 3.085 136 T HA -0.082 4.266 4.350 -0.005 0.000 0.263 136 T C 2.031 176.688 174.700 -0.071 0.000 1.127 136 T CA 0.753 62.884 62.100 0.050 0.000 1.103 136 T CB -0.457 68.465 68.868 0.090 0.000 0.921 136 T HN 0.004 nan 8.240 nan 0.000 0.510 137 Q N 1.503 121.163 119.800 -0.233 0.000 2.008 137 Q HA 0.011 4.348 4.340 -0.005 0.000 0.196 137 Q C 2.414 178.364 176.000 -0.083 0.000 0.973 137 Q CA 2.089 57.699 55.803 -0.321 0.000 0.826 137 Q CB -0.985 27.301 28.738 -0.752 0.000 0.894 137 Q HN 0.473 nan 8.270 nan 0.000 0.439 138 T N 1.446 115.975 114.554 -0.043 0.000 2.685 138 T HA -0.204 4.143 4.350 -0.005 0.000 0.268 138 T C 1.669 176.412 174.700 0.070 0.000 1.034 138 T CA 1.649 63.766 62.100 0.028 0.000 1.149 138 T CB -0.388 68.511 68.868 0.052 0.000 0.860 138 T HN 0.221 nan 8.240 nan 0.000 0.449 139 L N 0.558 121.819 121.223 0.064 0.000 1.994 139 L HA -0.108 4.229 4.340 -0.005 0.000 0.208 139 L C 2.502 179.442 176.870 0.118 0.000 1.071 139 L CA 1.354 56.249 54.840 0.093 0.000 0.745 139 L CB -0.762 41.337 42.059 0.067 0.000 0.892 139 L HN 0.344 nan 8.230 nan 0.000 0.431 140 L N -2.524 118.743 121.223 0.074 0.000 2.191 140 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 140 L C 1.745 178.747 176.870 0.220 0.000 1.103 140 L CA 1.622 56.536 54.840 0.124 0.000 0.769 140 L CB -0.867 41.219 42.059 0.047 0.000 0.908 140 L HN 0.080 nan 8.230 nan 0.000 0.438 141 D N 0.537 121.046 120.400 0.181 0.000 2.123 141 D HA -0.079 4.559 4.640 -0.005 0.000 0.200 141 D C 2.336 178.754 176.300 0.196 0.000 0.976 141 D CA 1.512 55.642 54.000 0.217 0.000 0.831 141 D CB -0.182 40.725 40.800 0.179 0.000 0.974 141 D HN 0.411 nan 8.370 nan 0.000 0.469 142 L N -0.258 121.068 121.223 0.170 0.000 1.976 142 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 142 L C 2.393 179.365 176.870 0.169 0.000 1.071 142 L CA 0.928 55.849 54.840 0.135 0.000 0.746 142 L CB -0.551 41.596 42.059 0.147 0.000 0.890 142 L HN -0.022 nan 8.230 nan 0.000 0.432 143 F N 1.059 121.055 119.950 0.076 0.000 2.065 143 F HA -0.311 4.214 4.527 -0.004 0.000 0.298 143 F C 2.552 178.415 175.800 0.104 0.000 1.112 143 F CA 2.372 60.421 58.000 0.083 0.000 1.212 143 F CB -0.437 38.628 39.000 0.109 0.000 0.975 143 F HN -0.028 nan 8.300 nan 0.000 0.476 144 T N 1.525 116.312 114.554 0.388 0.000 2.788 144 T HA -0.181 4.166 4.350 -0.005 0.000 0.268 144 T C 2.108 176.889 174.700 0.136 0.000 1.044 144 T CA 1.790 64.082 62.100 0.320 0.000 1.139 144 T CB -0.451 68.665 68.868 0.413 0.000 0.867 144 T HN 0.295 nan 8.240 nan 0.000 0.454 145 I N 0.981 121.610 120.570 0.099 0.000 2.179 145 I HA -0.214 3.953 4.170 -0.005 0.000 0.242 145 I C 2.857 178.926 176.117 -0.080 0.000 1.088 145 I CA 1.466 62.774 61.300 0.013 0.000 1.357 145 I CB -0.493 37.525 38.000 0.029 0.000 1.051 145 I HN 0.324 nan 8.210 nan 0.000 0.409 146 Q N 1.021 120.754 119.800 -0.112 0.000 2.119 146 Q HA -0.281 4.056 4.340 -0.005 0.000 0.201 146 Q C 2.262 178.142 176.000 -0.201 0.000 0.972 146 Q CA 1.583 57.285 55.803 -0.170 0.000 0.847 146 Q CB -0.119 28.507 28.738 -0.186 0.000 0.903 146 Q HN 0.497 nan 8.270 nan 0.000 0.433 147 Q N -0.109 119.548 119.800 -0.238 0.000 2.124 147 Q HA -0.150 4.187 4.340 -0.005 0.000 0.202 147 Q C 1.486 177.384 176.000 -0.170 0.000 0.977 147 Q CA 1.984 57.654 55.803 -0.222 0.000 0.850 147 Q CB 0.030 28.669 28.738 -0.165 0.000 0.901 147 Q HN 0.558 nan 8.270 nan 0.000 0.429 148 T N -3.118 111.317 114.554 -0.198 0.000 3.040 148 T HA 0.151 4.498 4.350 -0.005 0.000 0.250 148 T C 1.244 175.800 174.700 -0.240 0.000 1.058 148 T CA -0.155 61.758 62.100 -0.312 0.000 0.988 148 T CB 0.569 69.101 68.868 -0.560 0.000 0.993 148 T HN 0.131 nan 8.240 nan 0.000 0.519 149 Q N -0.041 119.656 119.800 -0.173 0.000 2.210 149 Q HA 0.347 4.685 4.340 -0.005 0.000 0.252 149 Q C 1.735 177.663 176.000 -0.120 0.000 0.811 149 Q CA 0.773 56.495 55.803 -0.136 0.000 0.953 149 Q CB 0.976 29.647 28.738 -0.110 0.000 1.136 149 Q HN 0.635 nan 8.270 nan 0.000 0.491 150 G N 2.481 111.203 108.800 -0.130 0.000 2.225 150 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.254 150 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.254 150 G C 0.353 175.185 174.900 -0.114 0.000 0.988 150 G CA 0.716 45.747 45.100 -0.114 0.000 0.625 150 G HN 0.413 nan 8.290 nan 0.000 0.527 151 R N -1.860 118.564 120.500 -0.127 0.000 2.762 151 R HA 0.795 5.132 4.340 -0.005 0.000 0.271 151 R C 0.098 176.271 176.300 -0.211 0.000 1.038 151 R CA -0.831 55.180 56.100 -0.148 0.000 0.906 151 R CB 0.216 30.451 30.300 -0.109 0.000 1.259 151 R HN 0.201 nan 8.270 nan 0.000 0.457 152 L N -0.736 120.292 121.223 -0.326 0.000 3.086 152 L HA 0.393 4.730 4.340 -0.005 0.000 0.274 152 L C -0.562 176.065 176.870 -0.405 0.000 1.184 152 L CA -0.229 54.303 54.840 -0.513 0.000 1.002 152 L CB 0.663 42.052 42.059 -1.117 0.000 1.383 152 L HN 0.524 nan 8.230 nan 0.000 0.582 153 D N 1.472 121.751 120.400 -0.202 0.000 2.168 153 D HA 0.194 4.831 4.640 -0.005 0.000 0.246 153 D C -0.229 176.047 176.300 -0.041 0.000 1.050 153 D CA -0.275 53.706 54.000 -0.032 0.000 0.857 153 D CB 1.267 42.090 40.800 0.037 0.000 1.169 153 D HN -0.018 nan 8.370 nan 0.000 0.453 154 N N 1.627 120.308 118.700 -0.031 0.000 2.648 154 N HA -0.180 4.557 4.740 -0.005 0.000 0.265 154 N C -1.070 174.432 175.510 -0.013 0.000 1.100 154 N CA 0.638 53.670 53.050 -0.029 0.000 0.715 154 N CB -0.796 37.690 38.487 -0.002 0.000 0.881 154 N HN 0.473 nan 8.380 nan 0.000 0.548 155 L N 0.595 121.784 121.223 -0.057 0.000 2.341 155 L HA 0.401 4.738 4.340 -0.005 0.000 0.267 155 L C 0.426 177.276 176.870 -0.033 0.000 1.009 155 L CA -0.740 54.096 54.840 -0.008 0.000 0.819 155 L CB 1.978 44.008 42.059 -0.048 0.000 1.323 155 L HN 0.193 nan 8.230 nan 0.000 0.425 156 H N 2.144 121.201 119.070 -0.021 0.000 2.597 156 H HA 0.372 4.925 4.556 -0.004 0.000 0.303 156 H C -1.101 174.283 175.328 0.093 0.000 1.057 156 H CA -0.405 55.694 56.048 0.086 0.000 1.261 156 H CB 1.714 31.528 29.762 0.087 0.000 1.397 156 H HN 0.144 nan 8.280 nan 0.000 0.461 157 V N 3.177 123.198 119.914 0.179 0.000 2.378 157 V HA 0.388 4.505 4.120 -0.005 0.000 0.288 157 V C 0.111 176.460 176.094 0.425 0.000 1.016 157 V CA -0.827 61.633 62.300 0.266 0.000 0.840 157 V CB 1.294 33.282 31.823 0.276 0.000 0.994 157 V HN 0.814 nan 8.190 nan 0.000 0.431 158 A N 6.666 129.652 122.820 0.277 0.000 2.276 158 A HA 0.876 5.193 4.320 -0.005 0.000 0.316 158 A C -0.390 177.352 177.584 0.263 0.000 1.229 158 A CA -0.487 51.695 52.037 0.240 0.000 0.851 158 A CB 0.670 19.681 19.000 0.019 0.000 1.165 158 A HN 0.823 nan 8.150 nan 0.000 0.513 159 M N 3.417 123.212 119.600 0.326 0.000 2.114 159 M HA 0.377 4.854 4.480 -0.005 0.000 0.332 159 M C -1.096 175.299 176.300 0.157 0.000 1.014 159 M CA -0.448 55.015 55.300 0.270 0.000 0.956 159 M CB 1.753 34.502 32.600 0.249 0.000 1.551 159 M HN 0.392 nan 8.290 nan 0.000 0.427 160 V N 2.692 122.655 119.914 0.082 0.000 2.513 160 V HA 0.995 5.112 4.120 -0.005 0.000 0.299 160 V C 0.490 176.605 176.094 0.035 0.000 1.035 160 V CA -0.197 62.097 62.300 -0.010 0.000 0.889 160 V CB 1.116 32.911 31.823 -0.047 0.000 0.988 160 V HN 1.116 nan 8.190 nan 0.000 0.440 161 G N 3.681 112.530 108.800 0.082 0.000 2.225 161 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.203 161 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.203 161 G C -1.338 173.627 174.900 0.109 0.000 1.335 161 G CA -0.198 44.975 45.100 0.122 0.000 1.183 161 G HN 0.695 nan 8.290 nan 0.000 0.488 162 D N 1.365 121.813 120.400 0.079 0.000 2.428 162 D HA 0.530 5.167 4.640 -0.005 0.000 0.221 162 D C 1.486 177.796 176.300 0.018 0.000 1.123 162 D CA -0.396 53.657 54.000 0.087 0.000 0.869 162 D CB 0.561 41.443 40.800 0.136 0.000 1.032 162 D HN 0.351 nan 8.370 nan 0.000 0.506 163 L N 3.229 124.430 121.223 -0.036 0.000 2.477 163 L HA 0.130 4.467 4.340 -0.005 0.000 0.220 163 L C 2.297 179.122 176.870 -0.075 0.000 1.106 163 L CA 0.051 54.822 54.840 -0.115 0.000 0.851 163 L CB 0.058 41.978 42.059 -0.231 0.000 0.994 163 L HN 0.312 nan 8.230 nan 0.000 0.462 164 K N 0.402 120.738 120.400 -0.107 0.000 2.044 164 K HA -0.123 4.194 4.320 -0.005 0.000 0.204 164 K C 1.600 178.092 176.600 -0.181 0.000 1.049 164 K CA 1.459 57.618 56.287 -0.213 0.000 0.945 164 K CB 0.055 32.297 32.500 -0.430 0.000 0.724 164 K HN 0.163 nan 8.250 nan 0.000 0.440 165 Y N 0.140 120.476 120.300 0.060 0.000 2.449 165 Y HA 0.278 4.825 4.550 -0.005 0.000 0.254 165 Y C 0.950 176.774 175.900 -0.126 0.000 1.140 165 Y CA -0.093 58.029 58.100 0.037 0.000 1.272 165 Y CB 0.423 38.904 38.460 0.037 0.000 1.114 165 Y HN 0.039 nan 8.280 nan 0.000 0.525 166 G N 1.814 110.540 108.800 -0.123 0.000 2.363 166 G HA2 0.061 4.018 3.960 -0.005 0.000 0.285 166 G HA3 0.061 4.018 3.960 -0.005 0.000 0.285 166 G C 0.969 175.530 174.900 -0.566 0.000 1.084 166 G CA -0.436 44.532 45.100 -0.219 0.000 1.216 166 G HN 0.548 nan 8.290 nan 0.000 0.429 167 R N 1.288 121.626 120.500 -0.271 0.000 2.189 167 R HA -0.101 4.236 4.340 -0.005 0.000 0.218 167 R C 2.204 178.472 176.300 -0.052 0.000 1.074 167 R CA 1.537 57.514 56.100 -0.205 0.000 0.991 167 R CB -0.811 29.504 30.300 0.025 0.000 0.883 167 R HN 0.496 nan 8.270 nan 0.000 0.457 168 T N 0.328 114.905 114.554 0.038 0.000 2.746 168 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 168 T C 2.163 176.857 174.700 -0.009 0.000 1.039 168 T CA 1.468 63.631 62.100 0.105 0.000 1.142 168 T CB -0.703 68.290 68.868 0.208 0.000 0.866 168 T HN 0.237 nan 8.240 nan 0.000 0.444 169 V N -0.093 119.770 119.914 -0.085 0.000 2.548 169 V HA -0.100 4.017 4.120 -0.005 0.000 0.249 169 V C 2.386 178.452 176.094 -0.048 0.000 1.055 169 V CA 1.534 63.761 62.300 -0.121 0.000 1.065 169 V CB -1.545 30.206 31.823 -0.120 0.000 0.681 169 V HN 0.617 nan 8.190 nan 0.000 0.462 170 H N 0.958 119.969 119.070 -0.097 0.000 2.353 170 H HA -0.094 4.459 4.556 -0.005 0.000 0.300 170 H C 2.648 177.951 175.328 -0.042 0.000 1.090 170 H CA 1.469 57.460 56.048 -0.094 0.000 1.327 170 H CB -0.007 29.750 29.762 -0.007 0.000 1.383 170 H HN 0.479 nan 8.280 nan 0.000 0.508 171 S N 0.794 116.575 115.700 0.134 0.000 2.345 171 S HA -0.108 4.359 4.470 -0.005 0.000 0.219 171 S C 2.135 176.757 174.600 0.037 0.000 1.031 171 S CA 0.741 58.995 58.200 0.091 0.000 0.984 171 S CB -0.278 62.985 63.200 0.104 0.000 0.874 171 S HN 0.164 nan 8.310 nan 0.000 0.451 172 L N 1.946 123.157 121.223 -0.020 0.000 2.079 172 L HA -0.096 4.242 4.340 -0.005 0.000 0.210 172 L C 2.159 179.007 176.870 -0.038 0.000 1.081 172 L CA 1.857 56.662 54.840 -0.059 0.000 0.752 172 L CB -1.286 40.636 42.059 -0.228 0.000 0.896 172 L HN 0.217 nan 8.230 nan 0.000 0.433 173 T N -1.052 113.434 114.554 -0.112 0.000 2.821 173 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 173 T C 1.841 176.496 174.700 -0.076 0.000 1.046 173 T CA 1.547 63.513 62.100 -0.224 0.000 1.139 173 T CB -0.076 68.592 68.868 -0.334 0.000 0.871 173 T HN 0.466 nan 8.240 nan 0.000 0.454 174 Q N 0.134 119.923 119.800 -0.017 0.000 2.123 174 Q HA 0.103 4.440 4.340 -0.005 0.000 0.199 174 Q C 2.597 178.647 176.000 0.083 0.000 0.966 174 Q CA 1.136 56.959 55.803 0.034 0.000 0.845 174 Q CB -0.152 28.613 28.738 0.045 0.000 0.907 174 Q HN 0.527 nan 8.270 nan 0.000 0.439 175 A N 0.357 123.241 122.820 0.107 0.000 1.929 175 A HA -0.096 4.221 4.320 -0.005 0.000 0.216 175 A C 1.908 179.671 177.584 0.299 0.000 1.176 175 A CA 0.892 53.030 52.037 0.168 0.000 0.628 175 A CB -0.409 18.696 19.000 0.174 0.000 0.816 175 A HN 0.290 nan 8.150 nan 0.000 0.444 176 L N -0.819 120.603 121.223 0.331 0.000 2.313 176 L HA -0.028 4.310 4.340 -0.005 0.000 0.214 176 L C 2.679 179.805 176.870 0.427 0.000 1.119 176 L CA 0.664 55.785 54.840 0.467 0.000 0.809 176 L CB -0.262 42.089 42.059 0.487 0.000 0.933 176 L HN 0.387 nan 8.230 nan 0.000 0.449 177 A N -0.400 122.625 122.820 0.342 0.000 2.239 177 A HA -0.094 4.223 4.320 -0.005 0.000 0.209 177 A C 2.058 179.715 177.584 0.122 0.000 1.171 177 A CA 0.874 53.066 52.037 0.259 0.000 0.768 177 A CB -0.271 18.851 19.000 0.203 0.000 0.790 177 A HN 0.292 nan 8.150 nan 0.000 0.478 178 K N -1.437 118.998 120.400 0.058 0.000 2.404 178 K HA 0.227 4.545 4.320 -0.005 0.000 0.194 178 K C -0.831 175.557 176.600 -0.353 0.000 1.023 178 K CA -0.005 56.179 56.287 -0.171 0.000 1.094 178 K CB 0.161 32.473 32.500 -0.314 0.000 0.841 178 K HN 0.449 nan 8.250 nan 0.000 0.523 179 F N 0.812 120.791 119.950 0.049 0.000 2.541 179 F HA 0.236 4.760 4.527 -0.005 0.000 0.331 179 F C 0.459 176.263 175.800 0.007 0.000 1.057 179 F CA -1.164 56.852 58.000 0.025 0.000 0.975 179 F CB 0.996 40.010 39.000 0.024 0.000 1.246 179 F HN -0.156 nan 8.300 nan 0.000 0.484 180 D N 0.168 120.687 120.400 0.200 0.000 2.225 180 D HA 0.368 5.005 4.640 -0.005 0.000 0.249 180 D C 0.905 177.229 176.300 0.040 0.000 1.052 180 D CA 0.446 54.499 54.000 0.088 0.000 0.909 180 D CB 1.598 42.437 40.800 0.064 0.000 1.186 180 D HN 0.799 nan 8.370 nan 0.000 0.431 181 G N 2.068 110.866 108.800 -0.004 0.000 2.189 181 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.267 181 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.267 181 G C 0.393 175.215 174.900 -0.129 0.000 0.975 181 G CA -0.135 44.936 45.100 -0.049 0.000 0.644 181 G HN 0.514 nan 8.290 nan 0.000 0.537 182 N N 0.307 118.906 118.700 -0.168 0.000 2.458 182 N HA 0.392 5.129 4.740 -0.005 0.000 0.258 182 N C 0.426 175.582 175.510 -0.589 0.000 1.219 182 N CA 0.312 53.143 53.050 -0.365 0.000 0.902 182 N CB 0.925 39.183 38.487 -0.381 0.000 1.076 182 N HN 0.598 nan 8.380 nan 0.000 0.455 183 R N 1.673 121.751 120.500 -0.703 0.000 2.494 183 R HA 0.474 4.811 4.340 -0.005 0.000 0.305 183 R C -1.607 174.233 176.300 -0.766 0.000 0.959 183 R CA -0.397 55.267 56.100 -0.727 0.000 0.864 183 R CB 0.320 30.119 30.300 -0.834 0.000 1.159 183 R HN 0.276 nan 8.270 nan 0.000 0.446 184 F N 3.939 123.621 119.950 -0.446 0.000 2.480 184 F HA 0.486 5.011 4.527 -0.004 0.000 0.329 184 F C -0.749 174.576 175.800 -0.792 0.000 1.091 184 F CA -0.559 57.148 58.000 -0.487 0.000 0.972 184 F CB 1.473 40.145 39.000 -0.547 0.000 1.150 184 F HN 0.399 nan 8.300 nan 0.000 0.467 185 Y N 2.380 122.579 120.300 -0.168 0.000 2.391 185 Y HA 0.604 5.151 4.550 -0.005 0.000 0.341 185 Y C -1.140 174.766 175.900 0.010 0.000 0.965 185 Y CA -1.231 56.774 58.100 -0.157 0.000 1.067 185 Y CB 1.447 39.763 38.460 -0.240 0.000 1.199 185 Y HN 0.259 nan 8.280 nan 0.000 0.450 186 F N 4.056 124.166 119.950 0.266 0.000 2.477 186 F HA 0.578 5.103 4.527 -0.004 0.000 0.335 186 F C -0.481 175.374 175.800 0.092 0.000 1.130 186 F CA -1.882 56.199 58.000 0.134 0.000 0.948 186 F CB 1.321 40.378 39.000 0.095 0.000 1.154 186 F HN 0.280 nan 8.300 nan 0.000 0.439 187 I N 3.620 124.278 120.570 0.146 0.000 2.437 187 I HA 0.745 4.912 4.170 -0.005 0.000 0.279 187 I C -0.389 175.605 176.117 -0.205 0.000 1.028 187 I CA -0.507 60.715 61.300 -0.130 0.000 1.142 187 I CB 1.163 38.892 38.000 -0.451 0.000 1.266 187 I HN 0.649 nan 8.210 nan 0.000 0.461 188 A N 7.791 130.629 122.820 0.030 0.000 2.594 188 A HA 0.886 5.203 4.320 -0.005 0.000 0.295 188 A C -2.874 174.900 177.584 0.316 0.000 1.071 188 A CA -1.285 50.879 52.037 0.212 0.000 0.685 188 A CB 1.691 20.746 19.000 0.091 0.000 1.285 188 A HN 0.374 nan 8.150 nan 0.000 0.405 189 P HA 0.165 nan 4.420 nan 0.000 0.270 189 P C -0.453 176.935 177.300 0.146 0.000 1.223 189 P CA 0.220 63.448 63.100 0.213 0.000 0.785 189 P CB 0.626 32.409 31.700 0.138 0.000 0.923 190 D N 0.706 121.175 120.400 0.116 0.000 2.310 190 D HA -0.056 4.581 4.640 -0.005 0.000 0.212 190 D C 1.885 178.220 176.300 0.058 0.000 0.965 190 D CA 1.264 55.314 54.000 0.084 0.000 0.879 190 D CB -0.344 40.502 40.800 0.076 0.000 0.921 190 D HN 0.393 nan 8.370 nan 0.000 0.510 191 A N -0.285 122.575 122.820 0.065 0.000 2.072 191 A HA 0.112 4.429 4.320 -0.005 0.000 0.216 191 A C 1.225 178.834 177.584 0.043 0.000 1.156 191 A CA 0.433 52.504 52.037 0.057 0.000 0.701 191 A CB 0.009 19.056 19.000 0.079 0.000 0.816 191 A HN 0.221 nan 8.150 nan 0.000 0.458 192 L N 0.156 121.409 121.223 0.049 0.000 3.096 192 L HA 0.441 4.778 4.340 -0.005 0.000 0.272 192 L C 0.467 177.319 176.870 -0.030 0.000 1.311 192 L CA -0.535 54.315 54.840 0.017 0.000 0.943 192 L CB 0.370 42.487 42.059 0.097 0.000 1.348 192 L HN 0.259 nan 8.230 nan 0.000 0.562 193 A N 0.544 123.328 122.820 -0.061 0.000 2.304 193 A HA 0.513 4.830 4.320 -0.005 0.000 0.271 193 A C 0.097 177.547 177.584 -0.224 0.000 1.091 193 A CA -0.483 51.489 52.037 -0.108 0.000 0.812 193 A CB 0.539 19.503 19.000 -0.060 0.000 1.056 193 A HN 0.355 nan 8.150 nan 0.000 0.489 194 M N 1.791 121.173 119.600 -0.363 0.000 2.251 194 M HA 0.228 4.705 4.480 -0.005 0.000 0.343 194 M C -2.229 173.801 176.300 -0.449 0.000 1.245 194 M CA -1.286 53.703 55.300 -0.519 0.000 1.061 194 M CB -0.306 31.759 32.600 -0.893 0.000 1.723 194 M HN 0.339 nan 8.290 nan 0.000 0.449 195 P HA 0.051 nan 4.420 nan 0.000 0.272 195 P C 0.196 177.206 177.300 -0.483 0.000 1.230 195 P CA -0.223 62.579 63.100 -0.495 0.000 0.788 195 P CB 0.487 31.737 31.700 -0.750 0.000 0.949 196 E N 1.023 121.066 120.200 -0.262 0.000 2.049 196 E HA -0.230 4.117 4.350 -0.005 0.000 0.198 196 E C 1.900 178.412 176.600 -0.146 0.000 1.007 196 E CA 1.839 58.145 56.400 -0.156 0.000 0.809 196 E CB -0.792 28.886 29.700 -0.037 0.000 0.749 196 E HN 0.665 nan 8.360 nan 0.000 0.450 197 Y N 0.173 120.385 120.300 -0.147 0.000 2.283 197 Y HA -0.197 4.351 4.550 -0.005 0.000 0.285 197 Y C 1.955 177.765 175.900 -0.151 0.000 1.176 197 Y CA 0.867 58.887 58.100 -0.133 0.000 1.229 197 Y CB -0.443 37.938 38.460 -0.133 0.000 0.975 197 Y HN -0.031 nan 8.280 nan 0.000 0.537 198 I N 0.486 120.779 120.570 -0.461 0.000 2.400 198 I HA -0.132 4.035 4.170 -0.005 0.000 0.248 198 I C 2.425 178.352 176.117 -0.316 0.000 1.109 198 I CA 0.740 61.802 61.300 -0.396 0.000 1.425 198 I CB -1.175 36.466 38.000 -0.598 0.000 1.094 198 I HN 0.370 nan 8.210 nan 0.000 0.425 199 L N 0.547 121.536 121.223 -0.390 0.000 2.083 199 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 199 L C 2.213 179.028 176.870 -0.092 0.000 1.083 199 L CA 1.291 55.869 54.840 -0.437 0.000 0.752 199 L CB -0.664 41.107 42.059 -0.480 0.000 0.899 199 L HN 0.195 nan 8.230 nan 0.000 0.433 200 D N -0.116 120.266 120.400 -0.030 0.000 2.078 200 D HA -0.236 4.401 4.640 -0.005 0.000 0.193 200 D C 2.140 178.475 176.300 0.057 0.000 0.990 200 D CA 1.151 55.182 54.000 0.052 0.000 0.827 200 D CB -0.256 40.572 40.800 0.047 0.000 0.975 200 D HN 0.118 nan 8.370 nan 0.000 0.451 201 M N 0.453 120.071 119.600 0.030 0.000 2.192 201 M HA -0.184 4.293 4.480 -0.005 0.000 0.259 201 M C 1.782 178.118 176.300 0.061 0.000 1.071 201 M CA 1.244 56.568 55.300 0.040 0.000 1.082 201 M CB -0.366 32.252 32.600 0.030 0.000 1.373 201 M HN 0.062 nan 8.290 nan 0.000 0.408 202 L N -0.380 120.879 121.223 0.061 0.000 2.005 202 L HA -0.231 4.107 4.340 -0.005 0.000 0.207 202 L C 2.187 179.188 176.870 0.218 0.000 1.072 202 L CA 1.379 56.304 54.840 0.141 0.000 0.744 202 L CB -1.099 41.008 42.059 0.080 0.000 0.895 202 L HN 0.234 nan 8.230 nan 0.000 0.433 203 D N 0.309 120.863 120.400 0.257 0.000 2.088 203 D HA -0.218 4.419 4.640 -0.005 0.000 0.191 203 D C 2.001 178.375 176.300 0.123 0.000 0.992 203 D CA 1.328 55.459 54.000 0.220 0.000 0.831 203 D CB -0.235 40.690 40.800 0.209 0.000 0.973 203 D HN 0.241 nan 8.370 nan 0.000 0.447 204 E N 0.584 120.841 120.200 0.096 0.000 2.086 204 E HA -0.196 4.151 4.350 -0.005 0.000 0.205 204 E C 1.700 178.337 176.600 0.061 0.000 1.027 204 E CA 1.422 57.861 56.400 0.065 0.000 0.830 204 E CB 0.009 29.741 29.700 0.053 0.000 0.751 204 E HN 0.237 nan 8.360 nan 0.000 0.456 205 K N -0.770 119.675 120.400 0.074 0.000 2.555 205 K HA 0.038 4.356 4.320 -0.005 0.000 0.193 205 K C 0.960 177.600 176.600 0.067 0.000 1.032 205 K CA 0.503 56.830 56.287 0.066 0.000 1.004 205 K CB 0.225 32.769 32.500 0.074 0.000 0.804 205 K HN 0.321 nan 8.250 nan 0.000 0.496 206 G N 2.149 110.993 108.800 0.074 0.000 2.187 206 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.261 206 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.261 206 G C 0.233 175.172 174.900 0.066 0.000 1.000 206 G CA -0.012 45.122 45.100 0.057 0.000 0.718 206 G HN 0.235 nan 8.290 nan 0.000 0.519 207 I N 0.773 121.416 120.570 0.122 0.000 2.575 207 I HA 0.479 4.646 4.170 -0.005 0.000 0.285 207 I C 1.047 177.256 176.117 0.153 0.000 1.085 207 I CA -0.189 61.191 61.300 0.132 0.000 1.403 207 I CB 0.768 38.903 38.000 0.225 0.000 1.409 207 I HN 0.311 nan 8.210 nan 0.000 0.557 208 A N 8.649 131.484 122.820 0.025 0.000 2.328 208 A HA 0.574 4.891 4.320 -0.005 0.000 0.284 208 A C -0.532 177.050 177.584 -0.004 0.000 1.160 208 A CA -0.436 51.562 52.037 -0.065 0.000 0.818 208 A CB 0.411 19.314 19.000 -0.161 0.000 1.087 208 A HN 0.847 nan 8.150 nan 0.000 0.504 209 W N 1.249 122.430 121.300 -0.199 0.000 3.256 209 W HA 0.655 5.312 4.660 -0.005 0.000 0.324 209 W C -1.058 175.307 176.519 -0.257 0.000 1.196 209 W CA -0.466 56.685 57.345 -0.323 0.000 1.206 209 W CB 0.913 30.187 29.460 -0.311 0.000 1.385 209 W HN 1.038 nan 8.180 nan 0.000 0.522 210 S N 2.211 117.908 115.700 -0.004 0.000 2.546 210 S HA 0.718 5.185 4.470 -0.005 0.000 0.274 210 S C -0.823 173.983 174.600 0.343 0.000 1.121 210 S CA -0.984 57.247 58.200 0.051 0.000 0.887 210 S CB 2.033 65.204 63.200 -0.049 0.000 1.094 210 S HN 0.527 nan 8.310 nan 0.000 0.474 211 L N 2.589 123.993 121.223 0.302 0.000 2.456 211 L HA 0.592 4.929 4.340 -0.005 0.000 0.257 211 L C 0.369 177.355 176.870 0.193 0.000 1.162 211 L CA -0.585 54.473 54.840 0.363 0.000 0.808 211 L CB 0.357 42.595 42.059 0.299 0.000 1.136 211 L HN 0.713 nan 8.230 nan 0.000 0.466 212 H N -0.360 118.802 119.070 0.154 0.000 3.016 212 H HA 0.203 4.756 4.556 -0.005 0.000 0.362 212 H C -0.484 174.890 175.328 0.077 0.000 1.233 212 H CA -0.608 55.506 56.048 0.110 0.000 1.124 212 H CB 2.321 32.151 29.762 0.113 0.000 1.850 212 H HN 0.502 nan 8.280 nan 0.000 0.549 213 S N 0.552 116.364 115.700 0.187 0.000 2.539 213 S HA 0.074 4.541 4.470 -0.005 0.000 0.221 213 S C 0.235 174.977 174.600 0.236 0.000 0.987 213 S CA -0.055 58.266 58.200 0.202 0.000 0.929 213 S CB 0.321 63.626 63.200 0.175 0.000 0.832 213 S HN 0.607 nan 8.310 nan 0.000 0.492 214 S N -0.213 115.585 115.700 0.162 0.000 2.536 214 S HA 0.547 5.014 4.470 -0.005 0.000 0.271 214 S C 0.544 175.178 174.600 0.057 0.000 1.134 214 S CA -0.790 57.498 58.200 0.147 0.000 0.897 214 S CB 0.708 64.002 63.200 0.156 0.000 1.094 214 S HN 0.080 nan 8.310 nan 0.000 0.473 215 I N 1.772 122.362 120.570 0.034 0.000 2.226 215 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 215 I C 2.756 178.873 176.117 0.000 0.000 1.100 215 I CA 1.915 63.205 61.300 -0.018 0.000 1.374 215 I CB -0.461 37.547 38.000 0.013 0.000 1.057 215 I HN 0.934 nan 8.210 nan 0.000 0.413 216 E N 1.252 121.480 120.200 0.046 0.000 2.219 216 E HA -0.303 4.044 4.350 -0.005 0.000 0.198 216 E C 1.710 178.343 176.600 0.055 0.000 0.998 216 E CA 1.297 57.731 56.400 0.056 0.000 0.818 216 E CB -0.510 29.235 29.700 0.074 0.000 0.741 216 E HN 0.567 nan 8.360 nan 0.000 0.477 217 E N 0.996 121.244 120.200 0.080 0.000 2.512 217 E HA -0.043 4.304 4.350 -0.005 0.000 0.195 217 E C 1.216 177.861 176.600 0.075 0.000 1.083 217 E CA 0.771 57.253 56.400 0.136 0.000 0.873 217 E CB 0.452 30.309 29.700 0.261 0.000 0.897 217 E HN 0.382 nan 8.360 nan 0.000 0.514 218 V N -4.039 115.824 119.914 -0.084 0.000 3.443 218 V HA 0.115 4.232 4.120 -0.005 0.000 0.277 218 V C 1.483 177.423 176.094 -0.258 0.000 1.648 218 V CA 0.011 62.137 62.300 -0.291 0.000 1.058 218 V CB -0.037 31.418 31.823 -0.614 0.000 0.877 218 V HN 0.059 nan 8.190 nan 0.000 0.417 219 M N 2.771 122.291 119.600 -0.133 0.000 2.143 219 M HA -0.050 4.427 4.480 -0.005 0.000 0.258 219 M C 1.977 178.204 176.300 -0.121 0.000 1.071 219 M CA 2.818 58.056 55.300 -0.103 0.000 1.088 219 M CB -0.491 32.096 32.600 -0.022 0.000 1.360 219 M HN 0.594 nan 8.290 nan 0.000 0.404 220 A N -0.399 122.352 122.820 -0.116 0.000 1.970 220 A HA -0.069 4.248 4.320 -0.005 0.000 0.216 220 A C 1.464 178.961 177.584 -0.146 0.000 1.170 220 A CA 1.282 53.248 52.037 -0.118 0.000 0.645 220 A CB -0.704 18.241 19.000 -0.092 0.000 0.816 220 A HN 0.721 nan 8.150 nan 0.000 0.447 221 E N 0.318 120.405 120.200 -0.188 0.000 2.511 221 E HA 0.369 4.716 4.350 -0.005 0.000 0.214 221 E C -0.345 176.109 176.600 -0.244 0.000 1.062 221 E CA -0.232 56.035 56.400 -0.223 0.000 1.213 221 E CB -0.101 29.518 29.700 -0.134 0.000 1.214 221 E HN 0.340 nan 8.360 nan 0.000 0.441 222 V N -2.219 117.574 119.914 -0.201 0.000 2.876 222 V HA 0.386 4.503 4.120 -0.005 0.000 0.312 222 V C -0.484 175.578 176.094 -0.053 0.000 1.085 222 V CA -0.806 61.421 62.300 -0.122 0.000 0.945 222 V CB 2.217 33.929 31.823 -0.185 0.000 1.017 222 V HN -0.064 nan 8.190 nan 0.000 0.428 223 D N 2.383 122.789 120.400 0.011 0.000 2.380 223 D HA 0.317 4.954 4.640 -0.005 0.000 0.212 223 D C 0.143 176.455 176.300 0.019 0.000 1.021 223 D CA 0.955 54.956 54.000 0.003 0.000 0.884 223 D CB 0.793 41.598 40.800 0.008 0.000 1.001 223 D HN 0.409 nan 8.370 nan 0.000 0.506 224 I N 1.630 122.232 120.570 0.054 0.000 2.500 224 I HA 0.216 4.384 4.170 -0.005 0.000 0.286 224 I C -1.018 175.174 176.117 0.124 0.000 1.063 224 I CA -0.957 60.402 61.300 0.098 0.000 1.062 224 I CB 2.129 40.205 38.000 0.127 0.000 1.223 224 I HN -0.182 nan 8.210 nan 0.000 0.435 225 L N 8.168 129.464 121.223 0.123 0.000 2.277 225 L HA 0.398 4.736 4.340 -0.005 0.000 0.284 225 L C -1.234 175.735 176.870 0.166 0.000 1.028 225 L CA -0.354 54.553 54.840 0.112 0.000 0.835 225 L CB 0.660 42.756 42.059 0.062 0.000 1.215 225 L HN 0.403 nan 8.230 nan 0.000 0.425 226 Y N 6.139 126.482 120.300 0.073 0.000 2.535 226 Y HA 0.458 5.005 4.550 -0.005 0.000 0.349 226 Y C -0.239 175.653 175.900 -0.013 0.000 0.992 226 Y CA -0.566 57.565 58.100 0.052 0.000 1.248 226 Y CB 0.490 38.989 38.460 0.066 0.000 1.124 226 Y HN 0.472 nan 8.280 nan 0.000 0.520 227 M N 4.528 123.949 119.600 -0.298 0.000 2.277 227 M HA 0.321 4.798 4.480 -0.005 0.000 0.350 227 M C 0.162 175.989 176.300 -0.788 0.000 1.180 227 M CA -0.205 54.905 55.300 -0.317 0.000 1.103 227 M CB 1.128 33.663 32.600 -0.109 0.000 1.577 227 M HN 0.659 nan 8.290 nan 0.000 0.459 228 T N 0.116 114.381 114.554 -0.481 0.000 2.906 228 T HA 0.670 5.017 4.350 -0.005 0.000 0.295 228 T C -0.423 174.203 174.700 -0.123 0.000 1.075 228 T CA -1.107 60.733 62.100 -0.434 0.000 1.005 228 T CB 2.503 71.292 68.868 -0.131 0.000 1.136 228 T HN 0.736 nan 8.240 nan 0.000 0.498 229 R N 1.153 121.654 120.500 0.002 0.000 2.410 229 R HA 0.540 4.878 4.340 -0.005 0.000 0.288 229 R C -0.734 175.607 176.300 0.067 0.000 1.051 229 R CA -0.652 55.507 56.100 0.098 0.000 1.021 229 R CB 0.818 31.198 30.300 0.133 0.000 1.032 229 R HN 0.587 nan 8.270 nan 0.000 0.481 230 V N 5.761 125.713 119.914 0.064 0.000 2.403 230 V HA -0.026 4.091 4.120 -0.005 0.000 0.265 230 V C 0.296 176.418 176.094 0.046 0.000 1.034 230 V CA 0.081 62.422 62.300 0.068 0.000 1.036 230 V CB 1.026 32.878 31.823 0.049 0.000 1.032 230 V HN 0.753 nan 8.190 nan 0.000 0.478 231 Q N 4.798 124.637 119.800 0.064 0.000 2.771 231 Q HA -0.090 4.247 4.340 -0.005 0.000 0.207 231 Q C 1.559 177.523 176.000 -0.059 0.000 1.250 231 Q CA 0.275 56.089 55.803 0.018 0.000 0.894 231 Q CB -0.434 28.337 28.738 0.055 0.000 1.733 231 Q HN 0.679 nan 8.270 nan 0.000 0.503 232 K N 2.136 122.506 120.400 -0.050 0.000 2.059 232 K HA -0.228 4.089 4.320 -0.005 0.000 0.212 232 K C 1.405 177.945 176.600 -0.100 0.000 1.050 232 K CA 1.788 58.022 56.287 -0.088 0.000 0.927 232 K CB 0.272 32.717 32.500 -0.093 0.000 0.714 232 K HN 0.507 nan 8.250 nan 0.000 0.447 233 E N 0.342 120.495 120.200 -0.078 0.000 2.409 233 E HA -0.186 4.161 4.350 -0.005 0.000 0.198 233 E C 1.347 177.896 176.600 -0.086 0.000 1.024 233 E CA 0.878 57.243 56.400 -0.058 0.000 0.861 233 E CB -0.018 29.662 29.700 -0.033 0.000 0.788 233 E HN 0.407 nan 8.360 nan 0.000 0.521 234 R N 0.322 120.704 120.500 -0.198 0.000 2.254 234 R HA 0.294 4.631 4.340 -0.005 0.000 0.193 234 R C 0.880 176.869 176.300 -0.518 0.000 0.929 234 R CA -0.237 55.644 56.100 -0.364 0.000 1.038 234 R CB 0.169 30.162 30.300 -0.511 0.000 1.009 234 R HN 0.076 nan 8.270 nan 0.000 0.512 235 L N 2.236 123.228 121.223 -0.385 0.000 2.543 235 L HA -0.071 4.266 4.340 -0.005 0.000 0.285 235 L C 0.406 177.303 176.870 0.046 0.000 1.236 235 L CA 0.208 54.978 54.840 -0.116 0.000 0.871 235 L CB 0.032 42.219 42.059 0.213 0.000 1.121 235 L HN 0.063 nan 8.230 nan 0.000 0.501 236 D N 2.654 123.072 120.400 0.030 0.000 2.354 236 D HA 0.165 4.802 4.640 -0.005 0.000 0.247 236 D C -1.745 174.332 176.300 -0.372 0.000 1.138 236 D CA -1.382 52.569 54.000 -0.081 0.000 0.958 236 D CB 1.356 42.148 40.800 -0.013 0.000 1.144 236 D HN 0.184 nan 8.370 nan 0.000 0.458 237 P HA -0.124 nan 4.420 nan 0.000 0.216 237 P C 0.943 177.910 177.300 -0.555 0.000 1.153 237 P CA 1.336 63.779 63.100 -1.096 0.000 0.848 237 P CB -0.010 31.347 31.700 -0.571 0.000 0.787 238 S N -0.869 114.680 115.700 -0.251 0.000 2.584 238 S HA -0.118 4.349 4.470 -0.005 0.000 0.240 238 S C 1.286 175.878 174.600 -0.014 0.000 0.975 238 S CA 0.954 59.097 58.200 -0.095 0.000 0.949 238 S CB -1.026 62.143 63.200 -0.052 0.000 0.761 238 S HN 0.295 nan 8.310 nan 0.000 0.536 239 E N -0.768 119.442 120.200 0.016 0.000 2.526 239 E HA 0.148 4.495 4.350 -0.005 0.000 0.208 239 E C 0.142 176.900 176.600 0.263 0.000 0.997 239 E CA -0.270 56.214 56.400 0.141 0.000 0.961 239 E CB 0.022 29.833 29.700 0.184 0.000 1.030 239 E HN 0.467 nan 8.360 nan 0.000 0.483 240 Y N 0.845 121.158 120.300 0.021 0.000 2.716 240 Y HA -0.051 4.496 4.550 -0.005 0.000 0.302 240 Y C 2.157 178.063 175.900 0.011 0.000 1.160 240 Y CA 0.337 58.444 58.100 0.011 0.000 1.362 240 Y CB -0.767 37.694 38.460 0.003 0.000 0.988 240 Y HN 0.129 nan 8.280 nan 0.000 0.546 241 A N 0.039 122.958 122.820 0.165 0.000 2.014 241 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 241 A C 1.676 179.296 177.584 0.060 0.000 1.163 241 A CA 1.122 53.213 52.037 0.089 0.000 0.652 241 A CB -0.313 18.729 19.000 0.070 0.000 0.808 241 A HN 0.369 nan 8.150 nan 0.000 0.449 242 N N -0.033 118.713 118.700 0.077 0.000 2.279 242 N HA 0.073 4.810 4.740 -0.005 0.000 0.226 242 N C 0.873 176.405 175.510 0.037 0.000 1.126 242 N CA 0.205 53.287 53.050 0.053 0.000 0.846 242 N CB 1.019 39.554 38.487 0.081 0.000 1.050 242 N HN 0.231 nan 8.380 nan 0.000 0.502 243 V N 0.471 120.391 119.914 0.011 0.000 2.809 243 V HA -0.047 4.070 4.120 -0.005 0.000 0.256 243 V C 0.975 177.046 176.094 -0.039 0.000 1.080 243 V CA 1.199 63.475 62.300 -0.040 0.000 1.102 243 V CB -0.155 31.586 31.823 -0.136 0.000 0.705 243 V HN 0.187 nan 8.190 nan 0.000 0.475 244 K N 0.875 121.256 120.400 -0.032 0.000 2.159 244 K HA 0.602 4.919 4.320 -0.005 0.000 0.266 244 K C -0.057 176.519 176.600 -0.040 0.000 0.975 244 K CA -0.170 56.096 56.287 -0.036 0.000 0.865 244 K CB 1.531 34.008 32.500 -0.039 0.000 1.087 244 K HN 0.229 nan 8.250 nan 0.000 0.446 245 A N 3.536 126.338 122.820 -0.030 0.000 2.540 245 A HA -0.006 4.311 4.320 -0.005 0.000 0.239 245 A C 0.563 178.079 177.584 -0.114 0.000 1.061 245 A CA 0.262 52.279 52.037 -0.034 0.000 0.758 245 A CB 0.251 19.255 19.000 0.006 0.000 0.991 245 A HN 0.995 nan 8.150 nan 0.000 0.502 246 Q N 0.528 120.173 119.800 -0.259 0.000 2.349 246 Q HA 0.123 4.461 4.340 -0.005 0.000 0.209 246 Q C -0.948 174.675 176.000 -0.629 0.000 0.920 246 Q CA 0.721 56.206 55.803 -0.530 0.000 0.901 246 Q CB 0.342 28.534 28.738 -0.911 0.000 1.021 246 Q HN 0.787 nan 8.270 nan 0.000 0.519 247 F N 0.762 120.733 119.950 0.036 0.000 2.375 247 F HA 0.367 4.891 4.527 -0.004 0.000 0.361 247 F C -0.406 175.412 175.800 0.030 0.000 1.117 247 F CA -1.000 57.022 58.000 0.037 0.000 1.037 247 F CB 1.138 40.167 39.000 0.047 0.000 1.192 247 F HN -0.343 nan 8.300 nan 0.000 0.452 248 V N 4.867 124.866 119.914 0.142 0.000 2.417 248 V HA 0.367 4.484 4.120 -0.005 0.000 0.291 248 V C -0.515 175.636 176.094 0.094 0.000 1.024 248 V CA -0.813 61.543 62.300 0.094 0.000 0.861 248 V CB 1.942 33.793 31.823 0.047 0.000 0.985 248 V HN 0.539 nan 8.190 nan 0.000 0.436 249 L N 7.199 128.474 121.223 0.087 0.000 2.265 249 L HA 0.563 4.900 4.340 -0.005 0.000 0.288 249 L C 0.176 177.085 176.870 0.066 0.000 1.058 249 L CA 0.477 55.364 54.840 0.078 0.000 0.809 249 L CB 0.457 42.568 42.059 0.087 0.000 1.179 249 L HN 0.618 nan 8.230 nan 0.000 0.429 250 R N 3.378 123.909 120.500 0.052 0.000 2.873 250 R HA 0.676 5.013 4.340 -0.005 0.000 0.264 250 R C 0.946 177.273 176.300 0.045 0.000 1.026 250 R CA -0.272 55.856 56.100 0.046 0.000 1.002 250 R CB 1.184 31.501 30.300 0.028 0.000 1.174 250 R HN 0.735 nan 8.270 nan 0.000 0.488 251 A N 0.925 123.776 122.820 0.052 0.000 1.873 251 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 251 A C 1.909 179.512 177.584 0.033 0.000 1.193 251 A CA 2.360 54.432 52.037 0.058 0.000 0.629 251 A CB -1.015 18.025 19.000 0.067 0.000 0.826 251 A HN 0.818 nan 8.150 nan 0.000 0.447 252 S N -0.047 115.657 115.700 0.006 0.000 2.559 252 S HA -0.142 4.325 4.470 -0.005 0.000 0.250 252 S C 0.601 175.134 174.600 -0.112 0.000 0.977 252 S CA 1.393 59.569 58.200 -0.040 0.000 0.958 252 S CB -0.500 62.663 63.200 -0.061 0.000 0.751 252 S HN 0.578 nan 8.310 nan 0.000 0.534 253 D N 1.155 121.522 120.400 -0.054 0.000 2.350 253 D HA 0.193 4.830 4.640 -0.005 0.000 0.213 253 D C 0.949 177.270 176.300 0.034 0.000 1.031 253 D CA 0.261 54.229 54.000 -0.053 0.000 0.861 253 D CB -0.042 40.751 40.800 -0.012 0.000 0.926 253 D HN 0.461 nan 8.370 nan 0.000 0.520 254 L N 1.730 122.965 121.223 0.020 0.000 2.783 254 L HA 0.115 4.452 4.340 -0.005 0.000 0.236 254 L C 1.882 178.775 176.870 0.039 0.000 1.225 254 L CA -0.187 54.620 54.840 -0.054 0.000 1.026 254 L CB -0.308 41.660 42.059 -0.151 0.000 1.314 254 L HN 0.075 nan 8.230 nan 0.000 0.489 255 H N -0.749 118.288 119.070 -0.055 0.000 2.343 255 H HA -0.000 4.554 4.556 -0.004 0.000 0.303 255 H C 1.043 176.354 175.328 -0.027 0.000 1.068 255 H CA 1.057 57.092 56.048 -0.022 0.000 1.359 255 H CB -0.132 29.626 29.762 -0.006 0.000 1.402 255 H HN 0.181 nan 8.280 nan 0.000 0.515 256 N N 1.120 119.535 118.700 -0.475 0.000 2.270 256 N HA 0.253 4.990 4.740 -0.005 0.000 0.198 256 N C -0.075 175.323 175.510 -0.187 0.000 1.117 256 N CA 0.545 53.321 53.050 -0.457 0.000 0.845 256 N CB 0.291 38.444 38.487 -0.556 0.000 0.980 256 N HN 0.518 nan 8.380 nan 0.000 0.486 257 A N 0.773 123.517 122.820 -0.126 0.000 2.477 257 A HA 0.075 4.392 4.320 -0.005 0.000 0.246 257 A C 0.737 178.273 177.584 -0.080 0.000 1.078 257 A CA -0.248 51.699 52.037 -0.150 0.000 0.770 257 A CB 0.226 19.027 19.000 -0.332 0.000 1.011 257 A HN 0.207 nan 8.150 nan 0.000 0.494 258 K N 1.757 122.118 120.400 -0.064 0.000 2.518 258 K HA 0.152 4.469 4.320 -0.005 0.000 0.276 258 K C 1.316 177.969 176.600 0.087 0.000 0.974 258 K CA 0.526 56.801 56.287 -0.020 0.000 0.986 258 K CB 0.362 32.832 32.500 -0.050 0.000 0.901 258 K HN 0.771 nan 8.250 nan 0.000 0.497 259 A N 3.353 126.205 122.820 0.053 0.000 2.019 259 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 259 A C 1.298 178.882 177.584 -0.000 0.000 1.164 259 A CA 1.728 53.798 52.037 0.055 0.000 0.644 259 A CB -0.454 18.540 19.000 -0.011 0.000 0.805 259 A HN 0.933 nan 8.150 nan 0.000 0.449 260 N N -1.273 117.419 118.700 -0.015 0.000 2.236 260 N HA 0.057 4.794 4.740 -0.005 0.000 0.196 260 N C 0.584 176.071 175.510 -0.039 0.000 1.114 260 N CA -0.146 52.859 53.050 -0.075 0.000 0.859 260 N CB -0.119 38.316 38.487 -0.088 0.000 0.982 260 N HN 0.382 nan 8.380 nan 0.000 0.493 261 M N 2.039 121.682 119.600 0.072 0.000 2.219 261 M HA 0.139 4.617 4.480 -0.005 0.000 0.353 261 M C -0.900 175.507 176.300 0.178 0.000 1.304 261 M CA 0.319 55.670 55.300 0.085 0.000 1.115 261 M CB 0.587 33.209 32.600 0.038 0.000 1.664 261 M HN -0.094 nan 8.290 nan 0.000 0.459 262 K N 4.225 124.665 120.400 0.066 0.000 2.267 262 K HA 0.630 4.947 4.320 -0.005 0.000 0.246 262 K C -1.219 175.465 176.600 0.141 0.000 0.954 262 K CA -0.791 55.545 56.287 0.082 0.000 0.824 262 K CB 1.761 34.229 32.500 -0.052 0.000 1.167 262 K HN 0.554 nan 8.250 nan 0.000 0.431 263 V N 3.153 123.185 119.914 0.196 0.000 2.394 263 V HA 0.439 4.557 4.120 -0.005 0.000 0.282 263 V C 0.168 176.435 176.094 0.289 0.000 1.031 263 V CA -0.765 61.670 62.300 0.225 0.000 0.881 263 V CB 0.935 32.924 31.823 0.277 0.000 0.982 263 V HN 0.495 nan 8.190 nan 0.000 0.451 264 L N 4.009 125.370 121.223 0.230 0.000 2.286 264 L HA 0.792 5.129 4.340 -0.005 0.000 0.265 264 L C -0.690 176.169 176.870 -0.019 0.000 1.012 264 L CA -0.802 54.154 54.840 0.194 0.000 0.818 264 L CB 2.152 44.344 42.059 0.222 0.000 1.337 264 L HN 0.672 nan 8.230 nan 0.000 0.438 265 H N 1.252 120.164 119.070 -0.263 0.000 3.057 265 H HA 0.105 4.658 4.556 -0.005 0.000 0.295 265 H C -2.672 172.492 175.328 -0.273 0.000 1.131 265 H CA -0.971 54.817 56.048 -0.434 0.000 1.560 265 H CB 2.429 31.974 29.762 -0.363 0.000 2.108 265 H HN 0.231 nan 8.280 nan 0.000 0.487 266 P HA 0.040 nan 4.420 nan 0.000 0.237 266 P C 0.053 177.479 177.300 0.209 0.000 1.178 266 P CA 0.309 63.501 63.100 0.154 0.000 0.766 266 P CB 0.895 32.691 31.700 0.161 0.000 0.876 267 L N -2.042 119.390 121.223 0.347 0.000 0.588 267 L HA -0.108 4.229 4.340 -0.005 0.000 0.356 267 L C -2.312 174.610 176.870 0.087 0.000 0.998 267 L CA -0.620 54.206 54.840 -0.024 0.000 1.223 267 L CB -1.797 40.206 42.059 -0.093 0.000 0.010 267 L HN 0.090 nan 8.230 nan 0.000 0.092 268 P HA 0.335 nan 4.420 nan 0.000 0.286 268 P C -1.283 175.932 177.300 -0.142 0.000 1.261 268 P CA -0.660 62.395 63.100 -0.076 0.000 0.821 268 P CB 1.228 32.920 31.700 -0.013 0.000 1.013 269 R N 0.976 121.258 120.500 -0.362 0.000 2.532 269 R HA 0.582 4.919 4.340 -0.005 0.000 0.272 269 R C 0.017 176.235 176.300 -0.136 0.000 1.032 269 R CA -0.871 55.017 56.100 -0.353 0.000 1.089 269 R CB 0.390 30.323 30.300 -0.611 0.000 1.098 269 R HN 0.162 nan 8.270 nan 0.000 0.526 270 V N -0.296 119.580 119.914 -0.064 0.000 4.233 270 V HA -0.005 4.112 4.120 -0.005 0.000 0.183 270 V C 0.651 176.725 176.094 -0.033 0.000 1.097 270 V CA 0.793 63.070 62.300 -0.037 0.000 1.385 270 V CB 0.366 32.180 31.823 -0.016 0.000 1.805 270 V HN 1.055 nan 8.190 nan 0.000 0.496 271 D N 0.047 120.439 120.400 -0.014 0.000 2.398 271 D HA -0.055 4.582 4.640 -0.005 0.000 0.210 271 D C 1.458 177.762 176.300 0.007 0.000 1.094 271 D CA 0.432 54.428 54.000 -0.007 0.000 0.839 271 D CB -0.097 40.699 40.800 -0.007 0.000 0.963 271 D HN 0.646 nan 8.370 nan 0.000 0.506 272 E N 1.226 121.439 120.200 0.021 0.000 2.285 272 E HA -0.051 4.296 4.350 -0.005 0.000 0.194 272 E C 0.553 177.178 176.600 0.042 0.000 0.997 272 E CA 0.328 56.760 56.400 0.053 0.000 0.845 272 E CB 0.299 30.056 29.700 0.095 0.000 0.782 272 E HN 0.329 nan 8.360 nan 0.000 0.491 273 I N 1.761 122.324 120.570 -0.011 0.000 2.476 273 I HA 0.322 4.489 4.170 -0.005 0.000 0.281 273 I C -0.227 175.882 176.117 -0.013 0.000 1.040 273 I CA -0.915 60.371 61.300 -0.023 0.000 1.094 273 I CB 1.711 39.616 38.000 -0.158 0.000 1.219 273 I HN -0.001 nan 8.210 nan 0.000 0.450 274 A N 3.665 126.504 122.820 0.032 0.000 2.466 274 A HA 0.236 4.553 4.320 -0.005 0.000 0.238 274 A C 1.517 179.144 177.584 0.072 0.000 1.074 274 A CA 0.365 52.428 52.037 0.042 0.000 0.774 274 A CB 0.246 19.274 19.000 0.046 0.000 1.015 274 A HN 0.857 nan 8.150 nan 0.000 0.498 275 T N -1.243 113.354 114.554 0.072 0.000 2.962 275 T HA -0.155 4.192 4.350 -0.005 0.000 0.270 275 T C 0.916 175.686 174.700 0.117 0.000 1.088 275 T CA 1.583 63.746 62.100 0.106 0.000 1.127 275 T CB -0.622 68.295 68.868 0.082 0.000 0.883 275 T HN 0.780 nan 8.240 nan 0.000 0.493 276 D N 1.798 122.252 120.400 0.092 0.000 2.218 276 D HA -0.085 4.552 4.640 -0.005 0.000 0.204 276 D C 1.906 178.273 176.300 0.113 0.000 0.976 276 D CA 0.600 54.652 54.000 0.087 0.000 0.853 276 D CB -0.925 39.915 40.800 0.066 0.000 0.939 276 D HN 0.431 nan 8.370 nan 0.000 0.481 277 V N 1.070 121.068 119.914 0.140 0.000 2.490 277 V HA -0.241 3.876 4.120 -0.005 0.000 0.250 277 V C 1.722 177.929 176.094 0.188 0.000 1.061 277 V CA 1.937 64.341 62.300 0.172 0.000 1.064 277 V CB -0.688 31.270 31.823 0.225 0.000 0.670 277 V HN 0.060 nan 8.190 nan 0.000 0.461 278 D N 1.143 121.677 120.400 0.224 0.000 2.149 278 D HA -0.206 4.431 4.640 -0.005 0.000 0.194 278 D C 1.952 178.325 176.300 0.122 0.000 1.001 278 D CA 1.725 55.857 54.000 0.220 0.000 0.849 278 D CB -0.247 40.715 40.800 0.271 0.000 0.939 278 D HN 0.658 nan 8.370 nan 0.000 0.449 279 K N 0.384 120.848 120.400 0.105 0.000 2.446 279 K HA 0.105 4.422 4.320 -0.005 0.000 0.203 279 K C 0.433 177.078 176.600 0.074 0.000 1.027 279 K CA -0.123 56.209 56.287 0.075 0.000 1.166 279 K CB 0.161 32.696 32.500 0.059 0.000 0.869 279 K HN 0.096 nan 8.250 nan 0.000 0.504 280 T N -1.479 113.132 114.554 0.095 0.000 2.881 280 T HA 0.283 4.630 4.350 -0.005 0.000 0.278 280 T C -1.534 173.216 174.700 0.083 0.000 0.982 280 T CA -1.700 60.464 62.100 0.107 0.000 0.989 280 T CB 1.365 70.336 68.868 0.172 0.000 1.058 280 T HN -0.121 nan 8.240 nan 0.000 0.529 281 P HA 0.027 nan 4.420 nan 0.000 0.236 281 P C 0.978 178.213 177.300 -0.108 0.000 1.177 281 P CA 0.745 63.809 63.100 -0.060 0.000 0.773 281 P CB 0.005 31.601 31.700 -0.174 0.000 0.878 282 H N 0.314 119.422 119.070 0.064 0.000 2.512 282 H HA 0.224 4.777 4.556 -0.005 0.000 0.279 282 H C 0.921 176.299 175.328 0.083 0.000 0.999 282 H CA 0.204 56.283 56.048 0.052 0.000 1.283 282 H CB -0.009 29.779 29.762 0.043 0.000 1.421 282 H HN 0.097 nan 8.280 nan 0.000 0.554 283 A N 0.899 123.805 122.820 0.143 0.000 2.491 283 A HA -0.008 4.310 4.320 -0.005 0.000 0.261 283 A C 0.289 177.829 177.584 -0.073 0.000 1.101 283 A CA -0.087 51.872 52.037 -0.130 0.000 0.772 283 A CB -0.323 18.498 19.000 -0.297 0.000 1.043 283 A HN 0.658 nan 8.150 nan 0.000 0.501 284 W N 3.586 124.641 121.300 -0.408 0.000 2.284 284 W HA 0.082 4.740 4.660 -0.003 0.000 0.334 284 W C 0.198 176.614 176.519 -0.172 0.000 0.917 284 W CA -0.037 57.180 57.345 -0.212 0.000 1.621 284 W CB 0.309 29.739 29.460 -0.050 0.000 1.129 284 W HN 1.091 nan 8.180 nan 0.000 0.528 285 Y N -1.635 118.636 120.300 -0.047 0.000 2.224 285 Y HA -0.134 4.413 4.550 -0.005 0.000 0.289 285 Y C 1.790 177.491 175.900 -0.332 0.000 1.146 285 Y CA 1.191 59.155 58.100 -0.227 0.000 1.182 285 Y CB -1.589 36.636 38.460 -0.392 0.000 0.983 285 Y HN -0.239 nan 8.280 nan 0.000 0.524 286 F N 0.529 120.462 119.950 -0.028 0.000 2.407 286 F HA -0.054 4.470 4.527 -0.005 0.000 0.299 286 F C 2.076 177.769 175.800 -0.179 0.000 1.097 286 F CA 0.703 58.666 58.000 -0.062 0.000 1.422 286 F CB -0.569 38.387 39.000 -0.074 0.000 1.067 286 F HN 0.081 nan 8.300 nan 0.000 0.539 287 Q N -0.284 119.365 119.800 -0.251 0.000 2.163 287 Q HA -0.132 4.205 4.340 -0.005 0.000 0.198 287 Q C 2.267 178.186 176.000 -0.135 0.000 0.954 287 Q CA 1.033 56.599 55.803 -0.395 0.000 0.851 287 Q CB -0.392 27.625 28.738 -1.202 0.000 0.928 287 Q HN 0.481 nan 8.270 nan 0.000 0.459 288 Q N 0.204 119.971 119.800 -0.054 0.000 2.061 288 Q HA -0.240 4.098 4.340 -0.005 0.000 0.204 288 Q C 1.843 177.906 176.000 0.104 0.000 0.984 288 Q CA 1.747 57.633 55.803 0.139 0.000 0.846 288 Q CB -0.240 28.611 28.738 0.187 0.000 0.902 288 Q HN 0.373 nan 8.270 nan 0.000 0.421 289 A N 0.752 123.613 122.820 0.069 0.000 1.841 289 A HA -0.149 4.169 4.320 -0.005 0.000 0.216 289 A C 2.389 179.983 177.584 0.017 0.000 1.199 289 A CA 1.815 53.889 52.037 0.061 0.000 0.621 289 A CB -1.741 17.325 19.000 0.111 0.000 0.835 289 A HN 0.640 nan 8.150 nan 0.000 0.445 290 G N -0.727 108.077 108.800 0.008 0.000 2.516 290 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.221 290 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.221 290 G C 1.239 176.077 174.900 -0.104 0.000 1.107 290 G CA 1.078 46.145 45.100 -0.055 0.000 0.747 290 G HN 0.724 nan 8.290 nan 0.000 0.567 291 N N 0.130 118.851 118.700 0.034 0.000 2.461 291 N HA 0.021 4.758 4.740 -0.005 0.000 0.188 291 N C 2.267 177.738 175.510 -0.065 0.000 1.134 291 N CA 0.214 53.350 53.050 0.144 0.000 0.878 291 N CB 0.035 38.749 38.487 0.377 0.000 0.972 291 N HN 0.327 nan 8.380 nan 0.000 0.456 292 G N 1.359 110.086 108.800 -0.121 0.000 2.422 292 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.218 292 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.218 292 G C 1.428 176.159 174.900 -0.282 0.000 1.140 292 G CA 0.243 45.242 45.100 -0.168 0.000 0.775 292 G HN 0.150 nan 8.290 nan 0.000 0.545 293 I N 0.727 121.047 120.570 -0.418 0.000 2.127 293 I HA -0.109 4.059 4.170 -0.005 0.000 0.241 293 I C 2.545 178.417 176.117 -0.410 0.000 1.075 293 I CA 1.079 62.080 61.300 -0.498 0.000 1.334 293 I CB -1.253 36.295 38.000 -0.752 0.000 1.040 293 I HN 0.121 nan 8.210 nan 0.000 0.405 294 F N 1.187 120.997 119.950 -0.232 0.000 2.128 294 F HA -0.026 4.498 4.527 -0.005 0.000 0.295 294 F C 2.669 178.249 175.800 -0.367 0.000 1.100 294 F CA 1.008 58.816 58.000 -0.319 0.000 1.260 294 F CB -1.560 37.146 39.000 -0.491 0.000 1.009 294 F HN 0.004 nan 8.300 nan 0.000 0.476 295 A N 0.321 122.995 122.820 -0.243 0.000 1.978 295 A HA -0.190 4.128 4.320 -0.005 0.000 0.220 295 A C 2.306 179.813 177.584 -0.128 0.000 1.170 295 A CA 1.702 53.628 52.037 -0.185 0.000 0.636 295 A CB -0.680 18.233 19.000 -0.145 0.000 0.810 295 A HN 0.350 nan 8.150 nan 0.000 0.448 296 R N -0.827 119.557 120.500 -0.193 0.000 2.075 296 R HA -0.046 4.291 4.340 -0.005 0.000 0.226 296 R C 2.478 178.731 176.300 -0.079 0.000 1.114 296 R CA 1.285 57.245 56.100 -0.234 0.000 0.972 296 R CB -0.279 29.706 30.300 -0.526 0.000 0.869 296 R HN 0.669 nan 8.270 nan 0.000 0.437 297 Q N 0.240 120.013 119.800 -0.046 0.000 2.084 297 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 297 Q C 2.202 178.229 176.000 0.046 0.000 0.978 297 Q CA 1.594 57.411 55.803 0.024 0.000 0.844 297 Q CB -0.176 28.591 28.738 0.048 0.000 0.898 297 Q HN 0.337 nan 8.270 nan 0.000 0.426 298 A N 0.985 123.825 122.820 0.034 0.000 1.933 298 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 298 A C 2.073 179.695 177.584 0.063 0.000 1.175 298 A CA 1.113 53.179 52.037 0.048 0.000 0.628 298 A CB -0.549 18.473 19.000 0.037 0.000 0.814 298 A HN 0.313 nan 8.150 nan 0.000 0.444 299 L N -0.274 120.986 121.223 0.060 0.000 2.027 299 L HA -0.078 4.259 4.340 -0.005 0.000 0.206 299 L C 2.343 179.278 176.870 0.108 0.000 1.074 299 L CA 1.583 56.477 54.840 0.090 0.000 0.745 299 L CB -0.427 41.696 42.059 0.107 0.000 0.898 299 L HN 0.408 nan 8.230 nan 0.000 0.433 300 L N -0.757 120.538 121.223 0.121 0.000 2.012 300 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 300 L C 2.698 179.627 176.870 0.097 0.000 1.073 300 L CA 1.262 56.175 54.840 0.122 0.000 0.748 300 L CB -1.009 41.131 42.059 0.135 0.000 0.891 300 L HN 0.378 nan 8.230 nan 0.000 0.431 301 A N 0.158 123.031 122.820 0.089 0.000 1.917 301 A HA -0.208 4.109 4.320 -0.005 0.000 0.219 301 A C 2.248 179.894 177.584 0.104 0.000 1.182 301 A CA 1.753 53.841 52.037 0.085 0.000 0.633 301 A CB -0.721 18.322 19.000 0.071 0.000 0.819 301 A HN 0.388 nan 8.150 nan 0.000 0.448 302 L N -0.935 120.352 121.223 0.106 0.000 2.072 302 L HA -0.102 4.235 4.340 -0.005 0.000 0.205 302 L C 2.513 179.483 176.870 0.168 0.000 1.079 302 L CA 0.865 55.781 54.840 0.127 0.000 0.752 302 L CB -0.497 41.624 42.059 0.104 0.000 0.906 302 L HN 0.241 nan 8.230 nan 0.000 0.436 303 V N 0.141 120.120 119.914 0.109 0.000 2.358 303 V HA -0.230 3.888 4.120 -0.005 0.000 0.246 303 V C 2.100 178.186 176.094 -0.014 0.000 1.047 303 V CA 1.473 63.793 62.300 0.033 0.000 1.035 303 V CB -0.296 31.527 31.823 -0.001 0.000 0.658 303 V HN 0.365 nan 8.190 nan 0.000 0.452 304 L N -0.608 120.656 121.223 0.070 0.000 2.567 304 L HA 0.202 4.539 4.340 -0.005 0.000 0.225 304 L C 0.829 177.869 176.870 0.284 0.000 1.119 304 L CA 0.360 55.251 54.840 0.086 0.000 0.871 304 L CB -0.191 41.905 42.059 0.061 0.000 1.036 304 L HN 0.342 nan 8.230 nan 0.000 0.459 305 N N 0.256 119.164 118.700 0.345 0.000 2.284 305 N HA 0.163 4.900 4.740 -0.005 0.000 0.300 305 N C 0.465 176.015 175.510 0.068 0.000 1.047 305 N CA -0.288 52.901 53.050 0.232 0.000 0.821 305 N CB 2.306 40.859 38.487 0.110 0.000 1.337 305 N HN -0.009 nan 8.380 nan 0.000 0.482 306 R N 1.695 122.005 120.500 -0.317 0.000 2.057 306 R HA -0.006 4.331 4.340 -0.005 0.000 0.229 306 R C -0.424 175.659 176.300 -0.362 0.000 1.136 306 R CA 1.092 56.704 56.100 -0.813 0.000 0.952 306 R CB 0.101 29.945 30.300 -0.759 0.000 0.848 306 R HN 0.575 nan 8.270 nan 0.000 0.430 307 D N 0.809 121.098 120.400 -0.186 0.000 2.210 307 D HA 0.097 4.735 4.640 -0.005 0.000 0.249 307 D C -0.625 175.646 176.300 -0.048 0.000 1.062 307 D CA -0.394 53.545 54.000 -0.103 0.000 0.891 307 D CB 1.437 42.193 40.800 -0.073 0.000 1.186 307 D HN 0.103 nan 8.370 nan 0.000 0.432 308 L N 2.917 124.123 121.223 -0.028 0.000 2.700 308 L HA -0.099 4.238 4.340 -0.005 0.000 0.276 308 L C 0.431 177.303 176.870 0.004 0.000 1.200 308 L CA -0.282 54.558 54.840 -0.000 0.000 0.951 308 L CB 0.223 42.284 42.059 0.004 0.000 1.226 308 L HN 0.240 nan 8.230 nan 0.000 0.489 309 V N 4.740 124.663 119.914 0.016 0.000 2.742 309 V HA -0.095 4.022 4.120 -0.005 0.000 0.302 309 V C 0.384 176.486 176.094 0.014 0.000 1.133 309 V CA 0.221 62.531 62.300 0.018 0.000 1.284 309 V CB -0.488 31.352 31.823 0.029 0.000 0.850 309 V HN 0.622 nan 8.190 nan 0.000 0.494 310 L N 0.000 121.229 121.223 0.009 0.000 2.949 310 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 310 L CA 0.000 54.844 54.840 0.008 0.000 0.813 310 L CB 0.000 42.060 42.059 0.003 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502