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 2atc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQSHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGQTLAN TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLNNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMT RVQKERLDPS EYA?VKAQFL VRANSLGGLH DATA SEQUENCE NAKMNAKVLH PLPRVDEIAT DVDKTPHAWY FQQAGNGIFA RQALLALVLN DATA SEQUENCE RDLVL 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 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 N N 1.482 120.165 118.700 -0.027 0.000 2.488 2 N HA 0.378 5.112 4.740 -0.009 0.000 0.274 2 N C -1.502 174.047 175.510 0.064 0.000 1.111 2 N CA -1.435 51.640 53.050 0.041 0.000 0.974 2 N CB 1.438 39.987 38.487 0.104 0.000 1.089 2 N HN -0.030 nan 8.380 nan 0.000 0.465 3 P HA -0.144 nan 4.420 nan 0.000 0.216 3 P C 1.397 178.742 177.300 0.076 0.000 1.154 3 P CA 1.289 64.419 63.100 0.050 0.000 0.865 3 P CB 0.284 32.005 31.700 0.035 0.000 0.789 4 L N -3.713 117.560 121.223 0.083 0.000 2.156 4 L HA -0.074 4.260 4.340 -0.009 0.000 0.208 4 L C 1.425 178.336 176.870 0.069 0.000 1.095 4 L CA 0.104 54.983 54.840 0.064 0.000 0.770 4 L CB -0.899 41.184 42.059 0.040 0.000 0.914 4 L HN -0.000 nan 8.230 nan 0.000 0.439 5 Y N 1.548 121.831 120.300 -0.028 0.000 3.316 5 Y HA -0.387 4.158 4.550 -0.009 0.000 0.357 5 Y C 1.581 177.438 175.900 -0.072 0.000 1.240 5 Y CA 0.825 58.901 58.100 -0.041 0.000 1.490 5 Y CB 0.185 38.625 38.460 -0.033 0.000 1.190 5 Y HN 0.182 nan 8.280 nan 0.000 0.643 6 Q N 0.268 119.675 119.800 -0.655 0.000 2.122 6 Q HA -0.336 3.999 4.340 -0.009 0.000 0.250 6 Q C 0.084 175.870 176.000 -0.357 0.000 0.965 6 Q CA 0.934 56.494 55.803 -0.405 0.000 1.018 6 Q CB -0.892 27.764 28.738 -0.137 0.000 1.574 6 Q HN 0.497 nan 8.270 nan 0.000 0.602 7 S N -0.159 115.372 115.700 -0.283 0.000 2.585 7 S HA 0.297 4.761 4.470 -0.009 0.000 0.277 7 S C -0.279 174.077 174.600 -0.408 0.000 1.241 7 S CA -0.920 57.118 58.200 -0.270 0.000 1.041 7 S CB 1.033 64.187 63.200 -0.077 0.000 0.987 7 S HN 0.218 nan 8.310 nan 0.000 0.512 8 H N 2.202 121.261 119.070 -0.018 0.000 2.502 8 H HA 0.412 4.962 4.556 -0.009 0.000 0.327 8 H C -0.252 175.075 175.328 -0.002 0.000 1.099 8 H CA -0.563 55.473 56.048 -0.020 0.000 1.323 8 H CB 0.747 30.496 29.762 -0.022 0.000 1.450 8 H HN 0.545 nan 8.280 nan 0.000 0.502 9 I N 4.031 124.664 120.570 0.105 0.000 2.342 9 I HA 0.075 4.240 4.170 -0.009 0.000 0.291 9 I C -0.181 175.992 176.117 0.094 0.000 1.010 9 I CA -0.303 61.050 61.300 0.089 0.000 1.308 9 I CB 0.594 38.638 38.000 0.074 0.000 1.400 9 I HN 0.478 nan 8.210 nan 0.000 0.488 10 I N 4.866 125.485 120.570 0.082 0.000 2.746 10 I HA 0.099 4.264 4.170 -0.009 0.000 0.308 10 I C -0.360 175.792 176.117 0.059 0.000 1.626 10 I CA 0.039 61.376 61.300 0.062 0.000 0.770 10 I CB 0.620 38.641 38.000 0.034 0.000 1.980 10 I HN 0.560 nan 8.210 nan 0.000 0.563 11 S N 1.278 117.021 115.700 0.072 0.000 2.870 11 S HA 0.069 4.533 4.470 -0.009 0.000 0.646 11 S C 0.866 175.506 174.600 0.068 0.000 0.641 11 S CA -0.378 57.862 58.200 0.066 0.000 1.546 11 S CB -0.609 62.619 63.200 0.048 0.000 1.087 11 S HN 0.442 nan 8.310 nan 0.000 0.684 12 I N 4.414 125.030 120.570 0.077 0.000 2.181 12 I HA -0.311 3.853 4.170 -0.009 0.000 0.247 12 I C 2.345 178.506 176.117 0.074 0.000 1.081 12 I CA 2.116 63.464 61.300 0.081 0.000 1.340 12 I CB -0.441 37.608 38.000 0.081 0.000 1.036 12 I HN 0.810 nan 8.210 nan 0.000 0.417 13 N N 0.936 119.674 118.700 0.063 0.000 2.013 13 N HA -0.240 4.495 4.740 -0.009 0.000 0.195 13 N C 0.710 176.252 175.510 0.053 0.000 1.051 13 N CA 1.966 55.048 53.050 0.054 0.000 0.851 13 N CB -0.349 38.160 38.487 0.037 0.000 1.044 13 N HN 0.450 nan 8.380 nan 0.000 0.422 14 D N 1.011 121.439 120.400 0.047 0.000 2.906 14 D HA 0.038 4.672 4.640 -0.009 0.000 0.237 14 D C -0.703 175.629 176.300 0.053 0.000 1.201 14 D CA 0.302 54.329 54.000 0.045 0.000 0.998 14 D CB -0.376 40.446 40.800 0.038 0.000 1.183 14 D HN -0.018 nan 8.370 nan 0.000 0.436 15 L N 0.273 121.531 121.223 0.059 0.000 2.506 15 L HA 0.400 4.734 4.340 -0.009 0.000 0.257 15 L C -0.604 176.306 176.870 0.066 0.000 0.964 15 L CA -0.954 53.924 54.840 0.063 0.000 0.836 15 L CB 1.964 44.066 42.059 0.072 0.000 1.384 15 L HN 0.151 nan 8.230 nan 0.000 0.410 16 S N 2.812 118.546 115.700 0.056 0.000 2.554 16 S HA 0.554 5.019 4.470 -0.009 0.000 0.278 16 S C 1.012 175.634 174.600 0.036 0.000 1.242 16 S CA -0.207 58.018 58.200 0.041 0.000 1.051 16 S CB 1.468 64.683 63.200 0.025 0.000 0.986 16 S HN 0.718 nan 8.310 nan 0.000 0.502 17 R N 3.490 123.991 120.500 0.001 0.000 2.554 17 R HA -0.203 4.132 4.340 -0.009 0.000 0.168 17 R C 1.038 177.310 176.300 -0.046 0.000 0.734 17 R CA 2.746 58.799 56.100 -0.079 0.000 1.017 17 R CB -1.465 28.701 30.300 -0.223 0.000 0.576 17 R HN 0.925 nan 8.270 nan 0.000 0.529 18 D N -0.282 120.076 120.400 -0.071 0.000 2.034 18 D HA -0.367 4.267 4.640 -0.009 0.000 0.605 18 D C 1.461 177.767 176.300 0.011 0.000 0.732 18 D CA 2.865 56.848 54.000 -0.028 0.000 1.697 18 D CB -0.849 39.940 40.800 -0.017 0.000 0.219 18 D HN 0.609 nan 8.370 nan 0.000 0.339 19 D N -0.236 120.180 120.400 0.026 0.000 2.269 19 D HA -0.210 4.424 4.640 -0.009 0.000 0.191 19 D C 2.224 178.565 176.300 0.068 0.000 1.007 19 D CA 1.321 55.348 54.000 0.046 0.000 0.855 19 D CB -0.543 40.287 40.800 0.049 0.000 0.979 19 D HN 0.127 nan 8.370 nan 0.000 0.452 20 L N 1.140 122.423 121.223 0.100 0.000 2.081 20 L HA -0.184 4.150 4.340 -0.009 0.000 0.212 20 L C 1.835 178.799 176.870 0.158 0.000 1.080 20 L CA 1.500 56.436 54.840 0.160 0.000 0.754 20 L CB -1.035 41.201 42.059 0.296 0.000 0.893 20 L HN 0.113 nan 8.230 nan 0.000 0.433 21 N N -1.461 117.302 118.700 0.105 0.000 2.571 21 N HA -0.077 4.658 4.740 -0.009 0.000 0.189 21 N C 1.691 177.249 175.510 0.080 0.000 1.154 21 N CA -0.031 53.080 53.050 0.102 0.000 0.907 21 N CB 0.203 38.705 38.487 0.026 0.000 0.977 21 N HN 0.333 nan 8.380 nan 0.000 0.449 22 L N 0.079 121.341 121.223 0.066 0.000 2.265 22 L HA 0.018 4.353 4.340 -0.009 0.000 0.195 22 L C 2.351 179.244 176.870 0.038 0.000 1.083 22 L CA 0.506 55.373 54.840 0.046 0.000 0.798 22 L CB -0.420 41.661 42.059 0.037 0.000 0.989 22 L HN 0.074 nan 8.230 nan 0.000 0.472 23 V N -1.154 118.784 119.914 0.039 0.000 2.407 23 V HA -0.259 3.855 4.120 -0.009 0.000 0.248 23 V C 2.455 178.543 176.094 -0.010 0.000 1.055 23 V CA 1.366 63.671 62.300 0.009 0.000 1.049 23 V CB -0.682 31.151 31.823 0.015 0.000 0.662 23 V HN 0.328 nan 8.190 nan 0.000 0.455 24 L N 0.991 122.243 121.223 0.048 0.000 1.997 24 L HA -0.143 4.191 4.340 -0.009 0.000 0.216 24 L C 2.700 179.614 176.870 0.073 0.000 1.074 24 L CA 2.805 57.700 54.840 0.090 0.000 0.763 24 L CB -1.545 40.621 42.059 0.179 0.000 0.890 24 L HN 0.532 nan 8.230 nan 0.000 0.434 25 A N -2.566 120.295 122.820 0.067 0.000 1.924 25 A HA -0.033 4.281 4.320 -0.009 0.000 0.211 25 A C 2.082 179.677 177.584 0.019 0.000 1.198 25 A CA 1.067 53.140 52.037 0.060 0.000 0.657 25 A CB -0.729 18.310 19.000 0.065 0.000 0.852 25 A HN 0.445 nan 8.150 nan 0.000 0.454 26 T N 0.792 115.350 114.554 0.008 0.000 2.760 26 T HA -0.152 4.192 4.350 -0.009 0.000 0.269 26 T C 1.925 176.604 174.700 -0.035 0.000 1.047 26 T CA 1.662 63.758 62.100 -0.006 0.000 1.139 26 T CB -0.407 68.462 68.868 0.001 0.000 0.855 26 T HN 0.546 nan 8.240 nan 0.000 0.471 27 A N 1.244 124.013 122.820 -0.084 0.000 2.016 27 A HA 0.504 4.818 4.320 -0.009 0.000 0.217 27 A C 2.715 180.205 177.584 -0.157 0.000 1.162 27 A CA 1.166 53.111 52.037 -0.155 0.000 0.662 27 A CB -1.002 17.857 19.000 -0.236 0.000 0.812 27 A HN 0.520 nan 8.150 nan 0.000 0.450 28 A N 1.184 123.972 122.820 -0.053 0.000 1.958 28 A HA -0.260 4.054 4.320 -0.009 0.000 0.221 28 A C 2.130 179.694 177.584 -0.033 0.000 1.178 28 A CA 2.216 54.296 52.037 0.072 0.000 0.642 28 A CB -0.360 18.729 19.000 0.148 0.000 0.816 28 A HN 0.608 nan 8.150 nan 0.000 0.453 29 K N -0.676 119.693 120.400 -0.050 0.000 2.108 29 K HA 0.176 4.490 4.320 -0.009 0.000 0.204 29 K C 1.944 178.494 176.600 -0.084 0.000 1.036 29 K CA 0.766 57.020 56.287 -0.055 0.000 0.965 29 K CB -1.102 31.383 32.500 -0.025 0.000 0.804 29 K HN 0.392 nan 8.250 nan 0.000 0.454 30 L N 1.759 122.945 121.223 -0.062 0.000 2.149 30 L HA -0.276 4.058 4.340 -0.009 0.000 0.223 30 L C 2.905 179.726 176.870 -0.081 0.000 1.089 30 L CA 2.078 56.900 54.840 -0.029 0.000 0.800 30 L CB -0.430 41.627 42.059 -0.003 0.000 0.897 30 L HN 0.390 nan 8.230 nan 0.000 0.443 31 K N -0.584 119.653 120.400 -0.272 0.000 2.148 31 K HA -0.130 4.184 4.320 -0.009 0.000 0.204 31 K C 1.614 178.022 176.600 -0.319 0.000 1.050 31 K CA 1.294 57.176 56.287 -0.676 0.000 0.942 31 K CB 0.054 31.947 32.500 -1.012 0.000 0.724 31 K HN 0.361 nan 8.250 nan 0.000 0.446 32 A N 0.086 122.806 122.820 -0.166 0.000 2.390 32 A HA 0.141 4.455 4.320 -0.009 0.000 0.232 32 A C 0.218 177.777 177.584 -0.041 0.000 1.233 32 A CA -0.177 51.809 52.037 -0.085 0.000 0.907 32 A CB 0.207 19.171 19.000 -0.060 0.000 0.967 32 A HN 0.352 nan 8.150 nan 0.000 0.512 33 N N 0.581 119.260 118.700 -0.036 0.000 2.976 33 N HA 0.140 4.874 4.740 -0.009 0.000 0.220 33 N C -3.420 172.094 175.510 0.006 0.000 1.428 33 N CA -0.657 52.388 53.050 -0.009 0.000 0.748 33 N CB 1.867 40.345 38.487 -0.014 0.000 1.484 33 N HN 0.046 nan 8.380 nan 0.000 0.578 34 P HA 0.249 nan 4.420 nan 0.000 0.276 34 P C -1.154 176.167 177.300 0.036 0.000 1.244 34 P CA -0.180 62.949 63.100 0.049 0.000 0.801 34 P CB 1.182 32.925 31.700 0.071 0.000 1.006 35 Q N 0.891 120.714 119.800 0.039 0.000 3.021 35 Q HA 0.388 4.723 4.340 -0.009 0.000 0.234 35 Q C -2.602 173.417 176.000 0.033 0.000 0.930 35 Q CA -1.776 54.044 55.803 0.029 0.000 0.714 35 Q CB 1.137 29.889 28.738 0.023 0.000 1.325 35 Q HN 0.358 nan 8.270 nan 0.000 0.473 36 P HA 0.366 nan 4.420 nan 0.000 0.284 36 P C -0.327 176.988 177.300 0.025 0.000 1.253 36 P CA -0.135 62.989 63.100 0.040 0.000 0.800 36 P CB 1.093 32.821 31.700 0.046 0.000 0.961 37 E N -0.129 120.083 120.200 0.020 0.000 4.377 37 E HA -0.121 4.223 4.350 -0.009 0.000 0.393 37 E C 0.945 177.529 176.600 -0.027 0.000 0.583 37 E CA 0.017 56.412 56.400 -0.008 0.000 1.506 37 E CB -1.785 27.906 29.700 -0.016 0.000 1.881 37 E HN 0.298 nan 8.360 nan 0.000 0.344 38 L N 0.567 121.786 121.223 -0.007 0.000 2.187 38 L HA -0.131 4.203 4.340 -0.009 0.000 0.213 38 L C 1.915 178.774 176.870 -0.019 0.000 1.100 38 L CA 1.521 56.355 54.840 -0.010 0.000 0.765 38 L CB -0.284 41.779 42.059 0.006 0.000 0.904 38 L HN 0.332 nan 8.230 nan 0.000 0.437 39 L N -1.691 119.526 121.223 -0.011 0.000 2.642 39 L HA 0.086 4.420 4.340 -0.009 0.000 0.233 39 L C 1.011 177.890 176.870 0.014 0.000 1.077 39 L CA -0.072 54.768 54.840 -0.001 0.000 0.879 39 L CB -0.006 42.057 42.059 0.007 0.000 1.151 39 L HN 0.095 nan 8.230 nan 0.000 0.495 40 K N 1.138 121.551 120.400 0.021 0.000 2.563 40 K HA -0.235 4.080 4.320 -0.009 0.000 0.266 40 K C 0.253 177.018 176.600 0.274 0.000 1.009 40 K CA 1.291 57.665 56.287 0.145 0.000 1.093 40 K CB -0.041 32.340 32.500 -0.198 0.000 0.781 40 K HN 0.399 nan 8.250 nan 0.000 0.466 41 H N -1.390 117.692 119.070 0.019 0.000 3.636 41 H HA -0.166 4.385 4.556 -0.009 0.000 0.179 41 H C -0.356 174.980 175.328 0.015 0.000 0.968 41 H CA 0.905 56.964 56.048 0.018 0.000 1.220 41 H CB -0.705 29.068 29.762 0.019 0.000 1.023 41 H HN 0.389 nan 8.280 nan 0.000 0.366 42 K N 1.099 121.585 120.400 0.143 0.000 2.123 42 K HA 0.656 4.971 4.320 -0.009 0.000 0.248 42 K C -0.504 176.118 176.600 0.037 0.000 0.969 42 K CA -0.350 55.977 56.287 0.067 0.000 0.882 42 K CB 2.861 35.389 32.500 0.046 0.000 1.080 42 K HN 0.044 nan 8.250 nan 0.000 0.441 43 V N 3.423 123.347 119.914 0.017 0.000 3.040 43 V HA 0.636 4.751 4.120 -0.009 0.000 0.312 43 V C -1.087 174.996 176.094 -0.019 0.000 1.115 43 V CA -0.602 61.699 62.300 0.000 0.000 0.998 43 V CB 1.368 33.205 31.823 0.023 0.000 1.042 43 V HN 0.698 nan 8.190 nan 0.000 0.433 44 I N 2.497 123.041 120.570 -0.044 0.000 3.516 44 I HA 0.803 4.968 4.170 -0.009 0.000 0.307 44 I C -0.433 175.647 176.117 -0.061 0.000 1.157 44 I CA -1.101 60.168 61.300 -0.051 0.000 0.983 44 I CB 2.122 40.081 38.000 -0.067 0.000 1.351 44 I HN 0.723 nan 8.210 nan 0.000 0.484 45 A N 0.954 123.719 122.820 -0.092 0.000 2.330 45 A HA 0.582 4.896 4.320 -0.009 0.000 0.313 45 A C -0.468 176.993 177.584 -0.206 0.000 1.124 45 A CA -0.348 51.610 52.037 -0.131 0.000 0.774 45 A CB 1.160 20.095 19.000 -0.110 0.000 1.198 45 A HN 0.571 nan 8.150 nan 0.000 0.465 46 S N 2.286 117.835 115.700 -0.252 0.000 2.468 46 S HA 0.290 4.755 4.470 -0.009 0.000 0.190 46 S C -0.365 174.013 174.600 -0.369 0.000 1.445 46 S CA -0.431 57.633 58.200 -0.227 0.000 1.084 46 S CB -0.827 62.254 63.200 -0.197 0.000 1.175 46 S HN 0.684 nan 8.310 nan 0.000 0.484 47 C N 4.341 123.351 119.300 -0.483 0.000 2.610 47 C HA 0.355 4.809 4.460 -0.009 0.000 0.382 47 C C 0.003 174.723 174.990 -0.449 0.000 1.287 47 C CA -0.438 57.999 59.018 -0.969 0.000 1.640 47 C CB -2.225 24.923 27.740 -0.987 0.000 2.335 47 C HN 0.771 nan 8.230 nan 0.000 0.577 48 F N 4.205 123.819 119.950 -0.559 0.000 2.387 48 F HA 0.327 4.847 4.527 -0.012 0.000 0.332 48 F C 1.036 177.026 175.800 0.318 0.000 1.174 48 F CA -1.361 56.610 58.000 -0.048 0.000 1.257 48 F CB -0.510 38.494 39.000 0.006 0.000 1.569 48 F HN 0.648 nan 8.300 nan 0.000 0.554 49 F N 0.236 120.352 119.950 0.277 0.000 2.087 49 F HA -0.239 4.281 4.527 -0.011 0.000 0.299 49 F C 1.614 177.471 175.800 0.095 0.000 1.100 49 F CA 1.124 59.267 58.000 0.239 0.000 1.226 49 F CB 0.184 39.386 39.000 0.336 0.000 0.983 49 F HN 0.189 nan 8.300 nan 0.000 0.479 50 E N 1.050 121.355 120.200 0.174 0.000 2.489 50 E HA 0.412 4.757 4.350 -0.009 0.000 0.232 50 E C -0.398 176.318 176.600 0.193 0.000 0.990 50 E CA -0.603 55.870 56.400 0.121 0.000 0.768 50 E CB 0.868 30.586 29.700 0.030 0.000 1.270 50 E HN 0.150 nan 8.360 nan 0.000 0.423 51 A N 2.594 125.583 122.820 0.282 0.000 2.573 51 A HA -0.151 4.163 4.320 -0.009 0.000 0.229 51 A C 0.839 178.635 177.584 0.353 0.000 1.216 51 A CA 1.364 53.602 52.037 0.335 0.000 1.085 51 A CB 0.150 19.263 19.000 0.188 0.000 0.956 51 A HN 0.698 nan 8.150 nan 0.000 0.465 52 S N -0.566 115.374 115.700 0.400 0.000 2.597 52 S HA 0.178 4.642 4.470 -0.009 0.000 0.275 52 S C 1.281 176.009 174.600 0.212 0.000 1.040 52 S CA 1.573 59.962 58.200 0.314 0.000 1.187 52 S CB -0.261 63.198 63.200 0.431 0.000 0.988 52 S HN 1.774 nan 8.310 nan 0.000 0.490 53 T N 1.493 116.133 114.554 0.144 0.000 11.768 53 T HA -0.345 3.999 4.350 -0.009 0.000 0.418 53 T C 1.242 175.980 174.700 0.063 0.000 1.447 53 T CA 2.267 64.387 62.100 0.034 0.000 2.407 53 T CB -1.119 67.761 68.868 0.021 0.000 2.876 53 T HN 0.503 nan 8.240 nan 0.000 0.925 54 R N 0.191 120.756 120.500 0.109 0.000 2.070 54 R HA -0.104 4.231 4.340 -0.009 0.000 0.232 54 R C 2.834 179.213 176.300 0.131 0.000 1.138 54 R CA 2.264 58.426 56.100 0.103 0.000 0.936 54 R CB -0.715 29.652 30.300 0.112 0.000 0.839 54 R HN 0.610 nan 8.270 nan 0.000 0.429 55 T N -0.156 114.525 114.554 0.211 0.000 2.778 55 T HA -0.208 4.136 4.350 -0.009 0.000 0.269 55 T C 1.899 176.804 174.700 0.341 0.000 1.050 55 T CA 1.634 63.923 62.100 0.314 0.000 1.137 55 T CB -0.171 68.969 68.868 0.452 0.000 0.860 55 T HN 0.281 nan 8.240 nan 0.000 0.468 56 R N -0.591 120.015 120.500 0.176 0.000 2.080 56 R HA 0.143 4.478 4.340 -0.009 0.000 0.222 56 R C 2.599 178.866 176.300 -0.056 0.000 1.107 56 R CA 0.988 57.017 56.100 -0.117 0.000 0.980 56 R CB -0.470 29.323 30.300 -0.845 0.000 0.879 56 R HN 0.464 nan 8.270 nan 0.000 0.439 57 L N 0.765 121.965 121.223 -0.038 0.000 2.079 57 L HA -0.159 4.175 4.340 -0.009 0.000 0.210 57 L C 2.424 179.302 176.870 0.012 0.000 1.081 57 L CA 2.042 56.867 54.840 -0.024 0.000 0.752 57 L CB -0.290 41.755 42.059 -0.024 0.000 0.896 57 L HN 0.221 nan 8.230 nan 0.000 0.433 58 S N -1.525 114.195 115.700 0.034 0.000 2.388 58 S HA -0.113 4.352 4.470 -0.009 0.000 0.223 58 S C 1.847 176.448 174.600 0.002 0.000 1.034 58 S CA 0.357 58.553 58.200 -0.007 0.000 0.963 58 S CB -0.532 62.641 63.200 -0.045 0.000 0.827 58 S HN 0.360 nan 8.310 nan 0.000 0.481 59 F N 2.058 122.021 119.950 0.020 0.000 2.094 59 F HA -0.238 4.283 4.527 -0.010 0.000 0.300 59 F C 2.656 178.447 175.800 -0.015 0.000 1.217 59 F CA 2.530 60.544 58.000 0.024 0.000 1.229 59 F CB -1.239 37.802 39.000 0.068 0.000 0.934 59 F HN 0.272 nan 8.300 nan 0.000 0.542 60 Q N -0.761 119.160 119.800 0.201 0.000 2.078 60 Q HA -0.382 3.952 4.340 -0.009 0.000 0.222 60 Q C 1.980 178.029 176.000 0.082 0.000 1.073 60 Q CA 3.621 59.471 55.803 0.078 0.000 0.926 60 Q CB -1.099 27.660 28.738 0.035 0.000 1.054 60 Q HN 0.488 nan 8.270 nan 0.000 0.450 61 T N -0.241 114.372 114.554 0.098 0.000 2.774 61 T HA -0.282 4.062 4.350 -0.009 0.000 0.264 61 T C 1.819 176.558 174.700 0.065 0.000 1.037 61 T CA 1.411 63.566 62.100 0.092 0.000 1.152 61 T CB -0.422 68.451 68.868 0.009 0.000 0.842 61 T HN 0.285 nan 8.240 nan 0.000 0.483 62 S N -0.072 115.646 115.700 0.029 0.000 2.345 62 S HA 0.015 4.479 4.470 -0.009 0.000 0.220 62 S C 2.054 176.665 174.600 0.019 0.000 1.031 62 S CA 1.209 59.412 58.200 0.006 0.000 0.996 62 S CB -0.285 62.911 63.200 -0.006 0.000 0.882 62 S HN 0.430 nan 8.310 nan 0.000 0.445 63 M N 0.001 119.594 119.600 -0.012 0.000 2.108 63 M HA -0.163 4.312 4.480 -0.009 0.000 0.261 63 M C 1.848 178.082 176.300 -0.111 0.000 1.066 63 M CA 1.794 57.033 55.300 -0.102 0.000 1.107 63 M CB -0.374 32.094 32.600 -0.221 0.000 1.356 63 M HN 0.445 nan 8.290 nan 0.000 0.406 64 H N -1.415 117.668 119.070 0.021 0.000 2.470 64 H HA 0.064 4.614 4.556 -0.010 0.000 0.289 64 H C 2.013 177.350 175.328 0.016 0.000 1.033 64 H CA 0.535 56.592 56.048 0.016 0.000 1.331 64 H CB 0.258 30.024 29.762 0.006 0.000 1.414 64 H HN 0.132 nan 8.280 nan 0.000 0.545 65 R N 0.414 120.993 120.500 0.133 0.000 2.148 65 R HA -0.025 4.310 4.340 -0.009 0.000 0.223 65 R C 1.884 178.229 176.300 0.074 0.000 1.088 65 R CA 0.548 56.700 56.100 0.088 0.000 0.985 65 R CB -0.345 29.995 30.300 0.067 0.000 0.880 65 R HN 0.373 nan 8.270 nan 0.000 0.451 66 L N -0.134 121.127 121.223 0.062 0.000 2.478 66 L HA 0.075 4.410 4.340 -0.009 0.000 0.223 66 L C 0.444 177.342 176.870 0.047 0.000 1.140 66 L CA 0.403 55.270 54.840 0.045 0.000 0.842 66 L CB -0.022 42.055 42.059 0.030 0.000 0.953 66 L HN 0.322 nan 8.230 nan 0.000 0.452 67 G N -0.908 107.935 108.800 0.072 0.000 2.785 67 G HA2 0.257 4.212 3.960 -0.009 0.000 0.686 67 G HA3 0.257 4.212 3.960 -0.009 0.000 0.686 67 G C -0.432 174.518 174.900 0.083 0.000 1.155 67 G CA -0.391 44.763 45.100 0.090 0.000 0.760 67 G HN 0.677 nan 8.290 nan 0.000 0.624 68 A N 0.148 123.030 122.820 0.104 0.000 4.354 68 A HA 0.950 5.265 4.320 -0.009 0.000 0.145 68 A C 0.252 177.837 177.584 0.001 0.000 1.208 68 A CA 0.796 52.849 52.037 0.025 0.000 1.177 68 A CB -0.677 18.293 19.000 -0.050 0.000 1.473 68 A HN 2.687 nan 8.150 nan 0.000 0.712 69 S N -2.186 113.438 115.700 -0.126 0.000 2.724 69 S HA 0.845 5.310 4.470 -0.009 0.000 0.278 69 S C -0.803 173.699 174.600 -0.165 0.000 1.190 69 S CA -0.070 58.081 58.200 -0.081 0.000 0.860 69 S CB 1.135 64.342 63.200 0.013 0.000 1.206 69 S HN 2.415 nan 8.310 nan 0.000 0.507 70 V N -1.958 117.929 119.914 -0.046 0.000 3.282 70 V HA 1.001 5.115 4.120 -0.009 0.000 0.295 70 V C -1.656 174.422 176.094 -0.027 0.000 1.451 70 V CA -0.932 61.332 62.300 -0.059 0.000 1.062 70 V CB 1.126 32.923 31.823 -0.044 0.000 1.128 70 V HN 1.740 nan 8.190 nan 0.000 0.456 71 V N -2.104 117.776 119.914 -0.056 0.000 2.881 71 V HA 0.995 5.110 4.120 -0.009 0.000 0.275 71 V C -0.170 175.860 176.094 -0.107 0.000 1.518 71 V CA 0.432 62.708 62.300 -0.040 0.000 0.936 71 V CB 0.575 32.382 31.823 -0.026 0.000 1.165 71 V HN 2.399 nan 8.190 nan 0.000 0.447 72 G N 2.768 111.503 108.800 -0.108 0.000 2.435 72 G HA2 0.988 4.943 3.960 -0.009 0.000 0.296 72 G HA3 0.988 4.943 3.960 -0.009 0.000 0.296 72 G C -1.598 173.200 174.900 -0.169 0.000 1.240 72 G CA 0.182 45.062 45.100 -0.366 0.000 0.872 72 G HN 2.229 nan 8.290 nan 0.000 0.480 73 F N -2.209 117.741 119.950 -0.001 0.000 2.793 73 F HA 0.819 5.342 4.527 -0.007 0.000 0.316 73 F C -0.796 175.038 175.800 0.056 0.000 1.147 73 F CA -1.350 56.663 58.000 0.022 0.000 0.930 73 F CB 1.006 40.038 39.000 0.054 0.000 1.277 73 F HN 0.615 nan 8.300 nan 0.000 0.443 74 S N 0.663 116.581 115.700 0.364 0.000 2.532 74 S HA 0.674 5.139 4.470 -0.009 0.000 0.301 74 S C -1.511 173.273 174.600 0.306 0.000 1.083 74 S CA -0.385 58.007 58.200 0.320 0.000 1.025 74 S CB 1.886 65.172 63.200 0.144 0.000 1.056 74 S HN 0.730 nan 8.310 nan 0.000 0.494 75 D N -0.016 120.552 120.400 0.281 0.000 2.687 75 D HA 0.630 5.265 4.640 -0.009 0.000 0.264 75 D C -1.123 175.238 176.300 0.103 0.000 1.091 75 D CA -0.145 53.954 54.000 0.164 0.000 1.123 75 D CB 1.972 42.867 40.800 0.159 0.000 1.407 75 D HN 0.499 nan 8.370 nan 0.000 0.591 76 S N -1.054 114.678 115.700 0.052 0.000 4.059 76 S HA 0.359 4.823 4.470 -0.009 0.000 0.616 76 S C -0.510 174.100 174.600 0.016 0.000 0.646 76 S CA 0.481 58.696 58.200 0.024 0.000 1.296 76 S CB -1.405 61.813 63.200 0.031 0.000 0.707 76 S HN 1.021 nan 8.310 nan 0.000 0.797 77 A N 1.719 124.540 122.820 0.003 0.000 2.548 77 A HA 0.378 4.693 4.320 -0.009 0.000 0.264 77 A C 0.418 177.998 177.584 -0.008 0.000 1.026 77 A CA 0.175 52.212 52.037 -0.000 0.000 0.531 77 A CB -0.839 18.165 19.000 0.006 0.000 1.654 77 A HN 0.853 nan 8.150 nan 0.000 0.793 78 N N 0.971 119.669 118.700 -0.005 0.000 2.972 78 N HA -0.063 4.671 4.740 -0.009 0.000 0.209 78 N C 0.220 175.720 175.510 -0.015 0.000 1.578 78 N CA 1.527 54.572 53.050 -0.008 0.000 1.019 78 N CB -0.736 37.751 38.487 -0.001 0.000 1.235 78 N HN 0.685 nan 8.380 nan 0.000 0.457 79 T N -1.627 112.910 114.554 -0.028 0.000 2.929 79 T HA 0.372 4.716 4.350 -0.009 0.000 0.284 79 T C 0.493 175.135 174.700 -0.097 0.000 1.014 79 T CA -0.687 61.369 62.100 -0.074 0.000 1.051 79 T CB 2.161 70.980 68.868 -0.082 0.000 1.028 79 T HN 0.003 nan 8.240 nan 0.000 0.485 80 S N 1.074 116.698 115.700 -0.127 0.000 3.124 80 S HA 0.885 5.349 4.470 -0.009 0.000 0.234 80 S C -0.718 173.805 174.600 -0.128 0.000 1.045 80 S CA -0.054 58.086 58.200 -0.101 0.000 1.200 80 S CB -0.009 63.150 63.200 -0.067 0.000 1.186 80 S HN 1.118 nan 8.310 nan 0.000 0.617 81 L N -1.745 119.425 121.223 -0.088 0.000 8.848 81 L HA 0.198 4.533 4.340 -0.009 0.000 0.060 81 L C -0.158 176.677 176.870 -0.059 0.000 1.076 81 L CA 0.326 55.122 54.840 -0.073 0.000 0.940 81 L CB -1.469 40.531 42.059 -0.099 0.000 3.211 81 L HN 0.847 nan 8.230 nan 0.000 1.347 82 G N 0.992 109.753 108.800 -0.064 0.000 2.504 82 G HA2 0.709 4.664 3.960 -0.009 0.000 0.288 82 G HA3 0.709 4.664 3.960 -0.009 0.000 0.288 82 G C -0.601 174.252 174.900 -0.079 0.000 1.182 82 G CA 0.355 45.416 45.100 -0.064 0.000 0.894 82 G HN 1.293 nan 8.290 nan 0.000 0.521 83 K N -0.341 120.017 120.400 -0.070 0.000 2.842 83 K HA 0.126 4.441 4.320 -0.009 0.000 0.291 83 K C -1.084 175.483 176.600 -0.055 0.000 1.089 83 K CA -1.081 55.165 56.287 -0.068 0.000 0.883 83 K CB 0.324 32.787 32.500 -0.061 0.000 1.423 83 K HN 0.399 nan 8.250 nan 0.000 0.368 84 K N 0.637 121.006 120.400 -0.051 0.000 4.166 84 K HA -0.200 4.114 4.320 -0.009 0.000 0.276 84 K C 0.777 177.353 176.600 -0.040 0.000 0.808 84 K CA 1.694 57.956 56.287 -0.042 0.000 0.717 84 K CB -1.986 30.493 32.500 -0.035 0.000 1.774 84 K HN 1.210 nan 8.250 nan 0.000 0.427 85 G N -1.310 107.463 108.800 -0.046 0.000 4.083 85 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.179 85 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.179 85 G C -0.493 174.372 174.900 -0.058 0.000 2.061 85 G CA -0.183 44.889 45.100 -0.047 0.000 1.122 85 G HN 0.409 nan 8.290 nan 0.000 0.350 86 Q N 1.908 121.669 119.800 -0.066 0.000 2.368 86 Q HA 0.512 4.847 4.340 -0.009 0.000 0.237 86 Q C -0.118 175.821 176.000 -0.102 0.000 0.987 86 Q CA 0.676 56.431 55.803 -0.079 0.000 0.896 86 Q CB 0.778 29.474 28.738 -0.071 0.000 1.241 86 Q HN 0.527 nan 8.270 nan 0.000 0.485 87 T N -0.036 114.444 114.554 -0.123 0.000 2.794 87 T HA 0.228 4.572 4.350 -0.009 0.000 0.280 87 T C 0.783 175.382 174.700 -0.168 0.000 0.987 87 T CA -0.809 61.198 62.100 -0.155 0.000 0.993 87 T CB 0.751 69.494 68.868 -0.209 0.000 0.939 87 T HN 0.674 nan 8.240 nan 0.000 0.449 88 L N 2.184 123.304 121.223 -0.172 0.000 4.269 88 L HA 0.217 4.551 4.340 -0.009 0.000 0.276 88 L C 0.616 177.393 176.870 -0.155 0.000 1.307 88 L CA 0.495 55.222 54.840 -0.188 0.000 0.933 88 L CB -1.446 40.488 42.059 -0.208 0.000 1.380 88 L HN 1.025 nan 8.230 nan 0.000 0.398 89 A N -0.087 122.608 122.820 -0.209 0.000 2.898 89 A HA 0.237 4.551 4.320 -0.009 0.000 0.192 89 A C 0.314 177.654 177.584 -0.405 0.000 1.090 89 A CA -0.307 51.523 52.037 -0.344 0.000 1.273 89 A CB -0.211 18.448 19.000 -0.569 0.000 1.224 89 A HN 0.580 nan 8.150 nan 0.000 0.561 90 N N -2.242 116.339 118.700 -0.199 0.000 2.072 90 N HA -0.003 4.732 4.740 -0.009 0.000 0.246 90 N C 1.434 176.917 175.510 -0.046 0.000 1.215 90 N CA 0.774 53.741 53.050 -0.139 0.000 0.799 90 N CB 0.621 39.026 38.487 -0.137 0.000 1.407 90 N HN 0.134 nan 8.380 nan 0.000 0.489 91 T N 1.939 116.477 114.554 -0.025 0.000 2.622 91 T HA -0.083 4.262 4.350 -0.009 0.000 0.266 91 T C 1.707 176.469 174.700 0.104 0.000 1.047 91 T CA 0.961 63.109 62.100 0.080 0.000 1.159 91 T CB -0.106 68.862 68.868 0.167 0.000 0.863 91 T HN 0.064 nan 8.240 nan 0.000 0.422 92 I N 1.777 122.406 120.570 0.097 0.000 2.127 92 I HA -0.133 4.031 4.170 -0.009 0.000 0.241 92 I C 2.617 178.755 176.117 0.035 0.000 1.075 92 I CA 1.314 62.665 61.300 0.084 0.000 1.334 92 I CB -1.541 36.512 38.000 0.088 0.000 1.040 92 I HN 0.162 nan 8.210 nan 0.000 0.405 93 S N -0.034 115.685 115.700 0.030 0.000 2.465 93 S HA -0.095 4.369 4.470 -0.009 0.000 0.241 93 S C 2.067 176.647 174.600 -0.034 0.000 1.000 93 S CA 0.845 59.066 58.200 0.035 0.000 0.964 93 S CB -0.109 63.130 63.200 0.065 0.000 0.763 93 S HN 0.284 nan 8.310 nan 0.000 0.512 94 V N 0.582 120.457 119.914 -0.065 0.000 2.690 94 V HA 0.142 4.257 4.120 -0.009 0.000 0.240 94 V C 1.910 177.768 176.094 -0.393 0.000 1.078 94 V CA 0.386 62.596 62.300 -0.150 0.000 1.102 94 V CB -0.298 31.503 31.823 -0.035 0.000 0.800 94 V HN 0.370 nan 8.190 nan 0.000 0.479 95 I N 0.984 121.439 120.570 -0.192 0.000 2.087 95 I HA -0.348 3.816 4.170 -0.009 0.000 0.240 95 I C 2.714 178.641 176.117 -0.316 0.000 1.054 95 I CA 2.191 63.393 61.300 -0.164 0.000 1.311 95 I CB -0.167 37.863 38.000 0.050 0.000 1.024 95 I HN 0.479 nan 8.210 nan 0.000 0.402 96 S N 0.294 115.895 115.700 -0.165 0.000 2.393 96 S HA -0.342 4.122 4.470 -0.009 0.000 0.234 96 S C 1.932 176.425 174.600 -0.178 0.000 1.064 96 S CA 2.333 60.468 58.200 -0.108 0.000 1.088 96 S CB -1.768 61.402 63.200 -0.049 0.000 0.939 96 S HN 0.697 nan 8.310 nan 0.000 0.448 97 T N 0.621 114.989 114.554 -0.310 0.000 2.699 97 T HA -0.214 4.130 4.350 -0.009 0.000 0.268 97 T C 1.675 176.228 174.700 -0.245 0.000 1.036 97 T CA 1.755 63.670 62.100 -0.308 0.000 1.147 97 T CB -0.808 67.849 68.868 -0.352 0.000 0.862 97 T HN 0.782 nan 8.240 nan 0.000 0.446 98 Y N 1.371 121.685 120.300 0.023 0.000 2.607 98 Y HA 0.527 5.071 4.550 -0.010 0.000 0.276 98 Y C 1.387 177.293 175.900 0.010 0.000 1.117 98 Y CA -1.178 56.932 58.100 0.017 0.000 1.273 98 Y CB -0.731 37.739 38.460 0.017 0.000 1.282 98 Y HN 0.019 nan 8.280 nan 0.000 0.514 99 V N 1.670 121.688 119.914 0.173 0.000 3.432 99 V HA -0.028 4.086 4.120 -0.009 0.000 0.304 99 V C 0.177 176.299 176.094 0.046 0.000 1.107 99 V CA 0.195 62.561 62.300 0.110 0.000 1.153 99 V CB 0.567 32.421 31.823 0.052 0.000 1.072 99 V HN 0.196 nan 8.190 nan 0.000 0.485 100 D N -0.226 120.190 120.400 0.027 0.000 2.479 100 D HA 0.567 5.201 4.640 -0.009 0.000 0.221 100 D C 0.282 176.570 176.300 -0.021 0.000 1.104 100 D CA 1.137 55.139 54.000 0.004 0.000 0.849 100 D CB 1.133 41.941 40.800 0.013 0.000 1.072 100 D HN 0.969 nan 8.370 nan 0.000 0.502 101 A N 0.156 122.960 122.820 -0.026 0.000 2.549 101 A HA 0.535 4.849 4.320 -0.009 0.000 0.291 101 A C -1.793 175.755 177.584 -0.061 0.000 1.034 101 A CA -0.643 51.368 52.037 -0.045 0.000 0.655 101 A CB 0.564 19.532 19.000 -0.053 0.000 1.299 101 A HN -0.025 nan 8.150 nan 0.000 0.427 102 I N 2.060 122.584 120.570 -0.077 0.000 2.862 102 I HA 0.242 4.407 4.170 -0.009 0.000 0.285 102 I C -0.072 175.927 176.117 -0.197 0.000 1.339 102 I CA -0.523 60.703 61.300 -0.122 0.000 1.002 102 I CB 0.511 38.455 38.000 -0.094 0.000 1.618 102 I HN 0.368 nan 8.210 nan 0.000 0.593 103 V N 4.719 124.469 119.914 -0.273 0.000 3.061 103 V HA 0.134 4.249 4.120 -0.009 0.000 0.306 103 V C 0.272 176.129 176.094 -0.394 0.000 1.118 103 V CA 0.330 62.353 62.300 -0.461 0.000 1.231 103 V CB 0.516 31.810 31.823 -0.881 0.000 0.956 103 V HN 0.859 nan 8.190 nan 0.000 0.499 104 M N 2.799 122.129 119.600 -0.449 0.000 2.389 104 M HA 0.649 5.124 4.480 -0.009 0.000 0.291 104 M C -1.107 174.885 176.300 -0.513 0.000 1.128 104 M CA -0.623 54.379 55.300 -0.497 0.000 0.942 104 M CB 1.814 34.191 32.600 -0.372 0.000 1.783 104 M HN 0.580 nan 8.290 nan 0.000 0.501 105 R N 1.272 121.394 120.500 -0.631 0.000 2.750 105 R HA 0.838 5.173 4.340 -0.009 0.000 0.281 105 R C -1.867 174.431 176.300 -0.003 0.000 0.972 105 R CA -0.476 55.338 56.100 -0.476 0.000 0.912 105 R CB 1.778 31.575 30.300 -0.839 0.000 1.187 105 R HN 0.992 nan 8.270 nan 0.000 0.464 106 H N 2.042 121.042 119.070 -0.116 0.000 3.017 106 H HA 0.335 4.887 4.556 -0.006 0.000 0.346 106 H C -2.300 173.021 175.328 -0.011 0.000 1.286 106 H CA -1.485 54.569 56.048 0.009 0.000 1.120 106 H CB 2.795 32.597 29.762 0.066 0.000 1.860 106 H HN 0.387 nan 8.280 nan 0.000 0.542 107 P HA -0.017 nan 4.420 nan 0.000 0.215 107 P C -0.076 177.198 177.300 -0.043 0.000 1.157 107 P CA 0.909 63.931 63.100 -0.131 0.000 0.856 107 P CB 0.515 32.087 31.700 -0.213 0.000 0.786 108 Q N -0.212 119.584 119.800 -0.007 0.000 2.370 108 Q HA 0.202 4.536 4.340 -0.009 0.000 0.186 108 Q C 0.038 176.129 176.000 0.152 0.000 1.093 108 Q CA 0.460 56.325 55.803 0.104 0.000 1.142 108 Q CB 0.179 29.007 28.738 0.149 0.000 1.175 108 Q HN -0.011 nan 8.270 nan 0.000 0.625 109 E N -1.206 119.055 120.200 0.103 0.000 4.170 109 E HA 0.314 4.658 4.350 -0.009 0.000 0.215 109 E C -0.289 176.330 176.600 0.032 0.000 1.119 109 E CA -0.066 56.372 56.400 0.063 0.000 1.396 109 E CB 0.801 30.523 29.700 0.037 0.000 1.182 109 E HN 0.704 nan 8.360 nan 0.000 0.438 110 G N -0.242 108.568 108.800 0.016 0.000 2.501 110 G HA2 0.237 4.191 3.960 -0.009 0.000 0.211 110 G HA3 0.237 4.191 3.960 -0.009 0.000 0.211 110 G C 1.299 176.165 174.900 -0.056 0.000 1.409 110 G CA 0.428 45.519 45.100 -0.014 0.000 0.531 110 G HN 0.346 nan 8.290 nan 0.000 1.086 111 A N 1.761 124.513 122.820 -0.113 0.000 2.261 111 A HA -0.199 4.115 4.320 -0.009 0.000 0.271 111 A C 2.770 180.268 177.584 -0.144 0.000 2.785 111 A CA 3.999 55.879 52.037 -0.261 0.000 1.014 111 A CB -1.529 17.073 19.000 -0.662 0.000 0.645 111 A HN 1.606 nan 8.150 nan 0.000 0.482 112 A N -1.519 121.229 122.820 -0.121 0.000 1.882 112 A HA -0.333 3.981 4.320 -0.009 0.000 0.220 112 A C 2.230 179.767 177.584 -0.078 0.000 1.253 112 A CA 2.998 54.985 52.037 -0.084 0.000 0.664 112 A CB -0.809 18.153 19.000 -0.064 0.000 0.838 112 A HN 0.682 nan 8.150 nan 0.000 0.460 113 R N -1.183 119.278 120.500 -0.065 0.000 2.103 113 R HA -0.129 4.206 4.340 -0.009 0.000 0.234 113 R C 2.321 178.585 176.300 -0.059 0.000 1.132 113 R CA 1.749 57.808 56.100 -0.069 0.000 0.925 113 R CB -0.676 29.594 30.300 -0.050 0.000 0.842 113 R HN 0.605 nan 8.270 nan 0.000 0.430 114 L N 0.157 121.359 121.223 -0.035 0.000 1.976 114 L HA -0.329 4.005 4.340 -0.009 0.000 0.223 114 L C 2.396 179.292 176.870 0.043 0.000 1.081 114 L CA 1.987 56.833 54.840 0.010 0.000 0.784 114 L CB -0.513 41.549 42.059 0.006 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.438 115 A N -1.490 121.329 122.820 -0.002 0.000 1.948 115 A HA -0.251 4.063 4.320 -0.009 0.000 0.220 115 A C 2.104 179.682 177.584 -0.011 0.000 1.177 115 A CA 2.342 54.400 52.037 0.034 0.000 0.636 115 A CB -1.118 17.888 19.000 0.011 0.000 0.815 115 A HN 0.589 nan 8.150 nan 0.000 0.449 116 T N -0.805 113.682 114.554 -0.111 0.000 2.327 116 T HA -0.229 4.116 4.350 -0.009 0.000 0.228 116 T C 1.624 176.232 174.700 -0.153 0.000 1.459 116 T CA 2.024 63.973 62.100 -0.253 0.000 1.258 116 T CB -0.443 68.113 68.868 -0.520 0.000 0.865 116 T HN 0.601 nan 8.240 nan 0.000 0.390 117 E N -0.110 119.985 120.200 -0.174 0.000 2.661 117 E HA -0.248 4.096 4.350 -0.009 0.000 0.250 117 E C 1.638 178.034 176.600 -0.339 0.000 1.059 117 E CA 2.365 58.620 56.400 -0.242 0.000 1.381 117 E CB -0.709 28.824 29.700 -0.278 0.000 1.255 117 E HN 0.605 nan 8.360 nan 0.000 0.469 118 F N -0.884 119.031 119.950 -0.059 0.000 2.615 118 F HA 0.057 4.579 4.527 -0.008 0.000 0.297 118 F C 1.908 177.687 175.800 -0.035 0.000 1.124 118 F CA 0.812 58.787 58.000 -0.041 0.000 1.451 118 F CB 0.238 39.216 39.000 -0.036 0.000 1.103 118 F HN -0.013 nan 8.300 nan 0.000 0.569 119 S N -0.086 115.660 115.700 0.076 0.000 2.602 119 S HA 0.375 4.840 4.470 -0.009 0.000 0.246 119 S C 1.161 175.782 174.600 0.035 0.000 1.009 119 S CA 0.002 58.235 58.200 0.055 0.000 1.052 119 S CB -1.179 62.048 63.200 0.046 0.000 0.778 119 S HN 0.363 nan 8.310 nan 0.000 0.455 120 G N 2.937 111.745 108.800 0.012 0.000 2.435 120 G HA2 -0.348 3.607 3.960 -0.009 0.000 1.018 120 G HA3 -0.348 3.607 3.960 -0.009 0.000 1.018 120 G C 0.139 175.070 174.900 0.052 0.000 1.367 120 G CA 0.080 45.191 45.100 0.018 0.000 0.870 120 G HN 0.803 nan 8.290 nan 0.000 0.500 121 N N -0.562 118.163 118.700 0.042 0.000 2.905 121 N HA 0.040 4.774 4.740 -0.009 0.000 0.310 121 N C -0.310 175.206 175.510 0.009 0.000 1.342 121 N CA 0.598 53.666 53.050 0.029 0.000 1.115 121 N CB -0.569 37.929 38.487 0.018 0.000 1.416 121 N HN 0.475 nan 8.380 nan 0.000 0.577 122 V N -0.294 119.640 119.914 0.032 0.000 2.509 122 V HA 0.292 4.406 4.120 -0.009 0.000 0.289 122 V C -2.269 173.845 176.094 0.035 0.000 1.026 122 V CA -2.006 60.294 62.300 -0.000 0.000 0.872 122 V CB 1.778 33.598 31.823 -0.005 0.000 1.017 122 V HN 0.077 nan 8.190 nan 0.000 0.436 123 P HA 0.152 nan 4.420 nan 0.000 0.267 123 P C -0.238 177.101 177.300 0.065 0.000 1.200 123 P CA 0.323 63.404 63.100 -0.032 0.000 0.772 123 P CB 1.605 33.192 31.700 -0.188 0.000 0.855 124 V N 3.485 123.495 119.914 0.159 0.000 2.547 124 V HA 0.516 4.630 4.120 -0.009 0.000 0.299 124 V C -0.898 175.203 176.094 0.010 0.000 1.040 124 V CA -0.799 61.524 62.300 0.038 0.000 0.913 124 V CB 1.422 33.251 31.823 0.009 0.000 0.992 124 V HN 0.202 nan 8.190 nan 0.000 0.449 125 L N 4.030 125.211 121.223 -0.069 0.000 2.334 125 L HA 0.642 4.977 4.340 -0.009 0.000 0.270 125 L C -0.231 176.570 176.870 -0.114 0.000 1.018 125 L CA -0.271 54.538 54.840 -0.052 0.000 0.811 125 L CB 1.573 43.609 42.059 -0.038 0.000 1.271 125 L HN 0.935 nan 8.230 nan 0.000 0.443 126 N N 0.101 118.771 118.700 -0.050 0.000 2.399 126 N HA 0.554 5.288 4.740 -0.009 0.000 0.280 126 N C 0.117 175.573 175.510 -0.090 0.000 1.008 126 N CA -0.156 52.839 53.050 -0.091 0.000 0.894 126 N CB 1.915 40.389 38.487 -0.022 0.000 1.273 126 N HN 0.654 nan 8.380 nan 0.000 0.486 127 A N 2.012 124.690 122.820 -0.237 0.000 2.169 127 A HA 0.542 4.857 4.320 -0.009 0.000 0.210 127 A C 0.700 177.938 177.584 -0.576 0.000 1.168 127 A CA 0.697 52.603 52.037 -0.219 0.000 0.813 127 A CB -0.162 18.719 19.000 -0.198 0.000 0.861 127 A HN 0.724 nan 8.150 nan 0.000 0.481 128 G N -1.032 107.559 108.800 -0.349 0.000 2.433 128 G HA2 0.403 4.358 3.960 -0.009 0.000 0.306 128 G HA3 0.403 4.358 3.960 -0.009 0.000 0.306 128 G C -0.905 173.942 174.900 -0.088 0.000 1.627 128 G CA -0.128 44.830 45.100 -0.236 0.000 0.893 128 G HN -0.049 nan 8.290 nan 0.000 0.648 129 D N -0.080 120.308 120.400 -0.021 0.000 2.269 129 D HA 0.414 5.049 4.640 -0.009 0.000 0.220 129 D C 1.793 178.131 176.300 0.064 0.000 0.962 129 D CA 1.980 55.996 54.000 0.026 0.000 0.884 129 D CB 0.707 41.522 40.800 0.024 0.000 1.023 129 D HN 0.888 nan 8.370 nan 0.000 0.484 130 G N -0.871 107.950 108.800 0.035 0.000 2.693 130 G HA2 0.011 3.966 3.960 -0.009 0.000 0.119 130 G HA3 0.011 3.966 3.960 -0.009 0.000 0.119 130 G C 0.205 175.128 174.900 0.038 0.000 1.063 130 G CA 0.058 45.182 45.100 0.039 0.000 1.405 130 G HN 0.008 nan 8.290 nan 0.000 0.626 131 S N 1.121 116.844 115.700 0.038 0.000 2.568 131 S HA 0.214 4.679 4.470 -0.009 0.000 0.232 131 S C 1.315 175.926 174.600 0.019 0.000 0.975 131 S CA 0.196 58.417 58.200 0.035 0.000 0.949 131 S CB 0.107 63.331 63.200 0.040 0.000 0.829 131 S HN 0.516 nan 8.310 nan 0.000 0.479 132 N N 1.399 120.116 118.700 0.029 0.000 2.418 132 N HA 0.083 4.817 4.740 -0.009 0.000 0.199 132 N C 0.307 175.847 175.510 0.048 0.000 1.044 132 N CA 0.505 53.574 53.050 0.031 0.000 0.943 132 N CB 0.386 38.888 38.487 0.026 0.000 1.154 132 N HN 0.264 nan 8.380 nan 0.000 0.467 133 Q N -0.951 118.883 119.800 0.057 0.000 2.340 133 Q HA 0.216 4.550 4.340 -0.009 0.000 0.276 133 Q C -1.882 174.198 176.000 0.134 0.000 1.048 133 Q CA -0.612 55.245 55.803 0.090 0.000 0.832 133 Q CB 1.699 30.480 28.738 0.070 0.000 1.373 133 Q HN 0.357 nan 8.270 nan 0.000 0.409 134 H N 4.256 123.355 119.070 0.050 0.000 2.511 134 H HA 0.276 4.826 4.556 -0.009 0.000 0.228 134 H C -2.169 173.205 175.328 0.078 0.000 1.424 134 H CA -2.175 53.914 56.048 0.069 0.000 1.321 134 H CB 0.935 30.735 29.762 0.063 0.000 1.720 134 H HN 0.488 nan 8.280 nan 0.000 0.512 135 P HA -0.168 nan 4.420 nan 0.000 0.217 135 P C 1.346 178.741 177.300 0.158 0.000 1.148 135 P CA 1.316 64.516 63.100 0.166 0.000 0.834 135 P CB 0.324 32.118 31.700 0.157 0.000 0.783 136 T N -0.295 114.422 114.554 0.272 0.000 2.737 136 T HA -0.171 4.173 4.350 -0.009 0.000 0.265 136 T C 1.950 176.670 174.700 0.034 0.000 1.038 136 T CA 1.581 63.787 62.100 0.178 0.000 1.144 136 T CB -0.621 68.358 68.868 0.186 0.000 0.866 136 T HN 0.139 nan 8.240 nan 0.000 0.434 137 Q N 1.582 121.314 119.800 -0.113 0.000 1.895 137 Q HA -0.186 4.149 4.340 -0.009 0.000 0.217 137 Q C 2.527 178.468 176.000 -0.099 0.000 1.003 137 Q CA 3.146 58.765 55.803 -0.306 0.000 0.871 137 Q CB -1.306 27.054 28.738 -0.631 0.000 0.941 137 Q HN 0.586 nan 8.270 nan 0.000 0.421 138 T N -0.999 113.522 114.554 -0.055 0.000 2.721 138 T HA -0.210 4.134 4.350 -0.009 0.000 0.268 138 T C 1.843 176.566 174.700 0.037 0.000 1.038 138 T CA 1.982 64.083 62.100 0.001 0.000 1.145 138 T CB -0.557 68.324 68.868 0.022 0.000 0.858 138 T HN 0.340 nan 8.240 nan 0.000 0.459 139 L N 0.203 121.457 121.223 0.052 0.000 2.156 139 L HA 0.164 4.498 4.340 -0.009 0.000 0.208 139 L C 2.651 179.575 176.870 0.089 0.000 1.095 139 L CA 0.878 55.763 54.840 0.074 0.000 0.770 139 L CB -0.794 41.303 42.059 0.063 0.000 0.914 139 L HN 0.263 nan 8.230 nan 0.000 0.439 140 L N -0.321 120.934 121.223 0.055 0.000 2.042 140 L HA -0.211 4.124 4.340 -0.009 0.000 0.210 140 L C 2.052 179.024 176.870 0.170 0.000 1.076 140 L CA 1.929 56.816 54.840 0.079 0.000 0.749 140 L CB -0.659 41.414 42.059 0.023 0.000 0.893 140 L HN 0.185 nan 8.230 nan 0.000 0.432 141 D N -0.568 119.898 120.400 0.110 0.000 2.149 141 D HA -0.149 4.486 4.640 -0.009 0.000 0.201 141 D C 2.204 178.565 176.300 0.102 0.000 0.972 141 D CA 1.475 55.534 54.000 0.098 0.000 0.835 141 D CB 0.082 40.906 40.800 0.039 0.000 0.966 141 D HN 0.366 nan 8.370 nan 0.000 0.476 142 L N 0.440 121.724 121.223 0.101 0.000 1.976 142 L HA -0.149 4.185 4.340 -0.009 0.000 0.209 142 L C 2.230 179.191 176.870 0.152 0.000 1.071 142 L CA 1.252 56.137 54.840 0.076 0.000 0.746 142 L CB -0.663 41.439 42.059 0.072 0.000 0.890 142 L HN -0.051 nan 8.230 nan 0.000 0.432 143 F N 0.008 119.984 119.950 0.043 0.000 2.008 143 F HA -0.373 4.148 4.527 -0.010 0.000 0.297 143 F C 2.671 178.509 175.800 0.064 0.000 1.156 143 F CA 2.551 60.590 58.000 0.065 0.000 1.191 143 F CB -1.395 37.658 39.000 0.088 0.000 0.955 143 F HN 0.167 nan 8.300 nan 0.000 0.497 144 T N 0.666 115.257 114.554 0.062 0.000 2.684 144 T HA -0.310 4.034 4.350 -0.009 0.000 0.267 144 T C 1.942 176.564 174.700 -0.129 0.000 1.032 144 T CA 2.385 64.367 62.100 -0.197 0.000 1.155 144 T CB -0.878 68.102 68.868 0.185 0.000 0.857 144 T HN 0.467 nan 8.240 nan 0.000 0.457 145 I N 0.902 121.461 120.570 -0.019 0.000 2.127 145 I HA -0.164 4.001 4.170 -0.009 0.000 0.241 145 I C 2.326 178.389 176.117 -0.090 0.000 1.075 145 I CA 2.471 63.748 61.300 -0.040 0.000 1.334 145 I CB -1.194 36.798 38.000 -0.013 0.000 1.040 145 I HN 0.481 nan 8.210 nan 0.000 0.405 146 Q N 0.176 119.929 119.800 -0.078 0.000 1.956 146 Q HA -0.330 4.005 4.340 -0.009 0.000 0.208 146 Q C 2.507 178.419 176.000 -0.148 0.000 0.998 146 Q CA 2.507 58.269 55.803 -0.068 0.000 0.855 146 Q CB -0.656 28.105 28.738 0.039 0.000 0.928 146 Q HN 0.711 nan 8.270 nan 0.000 0.418 147 Q N -0.349 119.266 119.800 -0.307 0.000 2.290 147 Q HA -0.233 4.102 4.340 -0.009 0.000 0.211 147 Q C 1.901 177.783 176.000 -0.196 0.000 0.991 147 Q CA 2.060 57.697 55.803 -0.277 0.000 0.893 147 Q CB -0.205 28.251 28.738 -0.469 0.000 0.913 147 Q HN 0.712 nan 8.270 nan 0.000 0.428 148 T N -1.329 113.100 114.554 -0.208 0.000 2.849 148 T HA -0.074 4.270 4.350 -0.009 0.000 0.230 148 T C 1.397 175.993 174.700 -0.174 0.000 1.071 148 T CA 0.733 62.695 62.100 -0.231 0.000 1.559 148 T CB -0.404 68.271 68.868 -0.322 0.000 1.141 148 T HN 0.149 nan 8.240 nan 0.000 0.417 149 E N 1.696 121.812 120.200 -0.139 0.000 2.393 149 E HA 0.032 4.376 4.350 -0.009 0.000 0.201 149 E C 1.724 178.286 176.600 -0.065 0.000 1.025 149 E CA 0.922 57.266 56.400 -0.092 0.000 0.856 149 E CB -1.040 28.624 29.700 -0.061 0.000 0.771 149 E HN 0.984 nan 8.360 nan 0.000 0.526 150 G N 1.628 110.393 108.800 -0.058 0.000 2.143 150 G HA2 -0.339 3.616 3.960 -0.009 0.000 0.248 150 G HA3 -0.339 3.616 3.960 -0.009 0.000 0.248 150 G C 0.146 175.045 174.900 -0.002 0.000 0.991 150 G CA 0.516 45.594 45.100 -0.036 0.000 0.689 150 G HN 0.447 nan 8.290 nan 0.000 0.522 151 R N -2.194 118.310 120.500 0.007 0.000 2.753 151 R HA 0.588 4.922 4.340 -0.009 0.000 0.272 151 R C -0.381 175.943 176.300 0.041 0.000 1.034 151 R CA -1.179 54.949 56.100 0.047 0.000 0.869 151 R CB 0.405 30.732 30.300 0.045 0.000 1.264 151 R HN 0.118 nan 8.270 nan 0.000 0.481 152 L N 0.856 122.130 121.223 0.085 0.000 3.062 152 L HA 0.421 4.755 4.340 -0.009 0.000 0.255 152 L C -0.633 176.283 176.870 0.078 0.000 1.274 152 L CA -0.210 54.606 54.840 -0.039 0.000 1.047 152 L CB 0.155 42.020 42.059 -0.324 0.000 1.402 152 L HN 0.570 nan 8.230 nan 0.000 0.550 153 N N 0.665 119.438 118.700 0.121 0.000 2.480 153 N HA 0.308 5.042 4.740 -0.009 0.000 0.289 153 N C -0.414 175.111 175.510 0.025 0.000 1.073 153 N CA -0.364 52.750 53.050 0.106 0.000 0.885 153 N CB 0.873 39.434 38.487 0.124 0.000 1.421 153 N HN 0.012 nan 8.380 nan 0.000 0.503 154 N N 1.255 119.946 118.700 -0.015 0.000 2.815 154 N HA -0.172 4.562 4.740 -0.009 0.000 0.248 154 N C -1.140 174.306 175.510 -0.107 0.000 1.110 154 N CA 0.520 53.529 53.050 -0.068 0.000 0.699 154 N CB -0.742 37.711 38.487 -0.057 0.000 1.040 154 N HN 0.488 nan 8.380 nan 0.000 0.555 155 L N 0.002 121.179 121.223 -0.076 0.000 2.387 155 L HA 0.362 4.697 4.340 -0.009 0.000 0.266 155 L C 0.335 177.249 176.870 0.073 0.000 1.059 155 L CA -0.529 54.299 54.840 -0.020 0.000 0.801 155 L CB 0.924 42.998 42.059 0.025 0.000 1.223 155 L HN 0.085 nan 8.230 nan 0.000 0.456 156 H N 0.847 119.945 119.070 0.047 0.000 2.866 156 H HA 0.437 4.987 4.556 -0.009 0.000 0.287 156 H C -0.823 174.653 175.328 0.246 0.000 1.106 156 H CA -0.238 55.919 56.048 0.181 0.000 1.396 156 H CB 1.422 31.270 29.762 0.144 0.000 1.469 156 H HN 0.153 nan 8.280 nan 0.000 0.500 157 V N 1.906 122.056 119.914 0.394 0.000 3.177 157 V HA 0.943 5.057 4.120 -0.009 0.000 0.319 157 V C -0.827 175.611 176.094 0.573 0.000 1.125 157 V CA -0.325 62.209 62.300 0.390 0.000 1.029 157 V CB 1.839 33.933 31.823 0.452 0.000 1.119 157 V HN 0.869 nan 8.190 nan 0.000 0.452 158 A N 4.771 127.856 122.820 0.442 0.000 2.582 158 A HA 0.772 5.086 4.320 -0.009 0.000 0.297 158 A C -1.322 176.462 177.584 0.334 0.000 1.059 158 A CA -0.602 51.722 52.037 0.478 0.000 0.705 158 A CB 1.492 20.656 19.000 0.273 0.000 1.279 158 A HN 0.859 nan 8.150 nan 0.000 0.404 159 M N 2.545 122.358 119.600 0.355 0.000 2.124 159 M HA 0.513 4.987 4.480 -0.009 0.000 0.280 159 M C -0.864 175.528 176.300 0.153 0.000 0.954 159 M CA -0.837 54.567 55.300 0.174 0.000 0.958 159 M CB 1.706 34.363 32.600 0.095 0.000 1.611 159 M HN 0.547 nan 8.290 nan 0.000 0.449 160 V N 0.620 120.600 119.914 0.110 0.000 2.347 160 V HA 1.074 5.188 4.120 -0.009 0.000 0.280 160 V C 0.170 176.294 176.094 0.050 0.000 1.021 160 V CA 0.037 62.393 62.300 0.093 0.000 0.847 160 V CB 0.427 32.304 31.823 0.089 0.000 0.990 160 V HN 1.105 nan 8.190 nan 0.000 0.444 161 G N 3.259 112.077 108.800 0.029 0.000 2.565 161 G HA2 0.309 4.263 3.960 -0.009 0.000 0.142 161 G HA3 0.309 4.263 3.960 -0.009 0.000 0.142 161 G C -1.442 173.449 174.900 -0.015 0.000 1.181 161 G CA 0.216 45.318 45.100 0.003 0.000 1.066 161 G HN 0.655 nan 8.290 nan 0.000 0.530 162 D N 0.946 121.331 120.400 -0.024 0.000 2.683 162 D HA 0.302 4.937 4.640 -0.009 0.000 0.309 162 D C 1.176 177.481 176.300 0.008 0.000 1.238 162 D CA -0.570 53.418 54.000 -0.020 0.000 0.936 162 D CB 0.539 41.309 40.800 -0.051 0.000 1.001 162 D HN 0.051 nan 8.370 nan 0.000 0.505 163 L N 1.497 122.712 121.223 -0.014 0.000 2.556 163 L HA -0.084 4.251 4.340 -0.009 0.000 0.230 163 L C 2.151 179.064 176.870 0.071 0.000 1.163 163 L CA 1.181 56.002 54.840 -0.032 0.000 0.819 163 L CB -0.621 41.352 42.059 -0.145 0.000 0.939 163 L HN 0.334 nan 8.230 nan 0.000 0.452 164 K N -0.855 119.598 120.400 0.089 0.000 2.019 164 K HA -0.087 4.228 4.320 -0.009 0.000 0.209 164 K C 1.435 178.084 176.600 0.082 0.000 1.032 164 K CA 1.041 57.388 56.287 0.101 0.000 0.947 164 K CB -0.206 32.378 32.500 0.141 0.000 0.757 164 K HN 0.245 nan 8.250 nan 0.000 0.444 165 Y N 0.991 121.259 120.300 -0.053 0.000 2.477 165 Y HA 0.166 4.711 4.550 -0.009 0.000 0.303 165 Y C 0.886 176.673 175.900 -0.189 0.000 1.202 165 Y CA -0.580 57.459 58.100 -0.101 0.000 1.282 165 Y CB 0.142 38.560 38.460 -0.070 0.000 1.071 165 Y HN 0.154 nan 8.280 nan 0.000 0.510 166 G N 1.072 109.840 108.800 -0.052 0.000 2.327 166 G HA2 0.043 3.997 3.960 -0.009 0.000 0.278 166 G HA3 0.043 3.997 3.960 -0.009 0.000 0.278 166 G C 0.622 175.316 174.900 -0.343 0.000 1.145 166 G CA -0.609 44.423 45.100 -0.114 0.000 1.097 166 G HN 0.457 nan 8.290 nan 0.000 0.430 167 R N 1.531 121.907 120.500 -0.206 0.000 2.096 167 R HA -0.070 4.264 4.340 -0.009 0.000 0.235 167 R C 2.079 178.308 176.300 -0.119 0.000 1.127 167 R CA 1.958 57.936 56.100 -0.202 0.000 0.968 167 R CB -1.060 29.217 30.300 -0.039 0.000 0.861 167 R HN 0.486 nan 8.270 nan 0.000 0.440 168 T N -2.525 111.996 114.554 -0.056 0.000 3.014 168 T HA 0.231 4.575 4.350 -0.009 0.000 0.250 168 T C 1.706 176.404 174.700 -0.004 0.000 1.060 168 T CA 0.064 62.150 62.100 -0.023 0.000 1.040 168 T CB 0.027 68.859 68.868 -0.060 0.000 0.971 168 T HN -0.002 nan 8.240 nan 0.000 0.497 169 V N 1.308 121.238 119.914 0.026 0.000 2.951 169 V HA -0.022 4.093 4.120 -0.009 0.000 0.255 169 V C 2.298 178.354 176.094 -0.064 0.000 1.088 169 V CA 1.211 63.490 62.300 -0.035 0.000 1.109 169 V CB -0.628 31.142 31.823 -0.089 0.000 0.724 169 V HN 0.482 nan 8.190 nan 0.000 0.471 170 H N -0.192 118.778 119.070 -0.166 0.000 2.326 170 H HA -0.077 4.474 4.556 -0.008 0.000 0.301 170 H C 2.546 177.836 175.328 -0.065 0.000 1.081 170 H CA 2.006 57.982 56.048 -0.119 0.000 1.334 170 H CB -0.250 29.482 29.762 -0.050 0.000 1.385 170 H HN 0.339 nan 8.280 nan 0.000 0.504 171 S N 0.108 115.867 115.700 0.098 0.000 2.348 171 S HA -0.074 4.391 4.470 -0.009 0.000 0.219 171 S C 2.159 176.760 174.600 0.002 0.000 1.033 171 S CA 0.735 58.966 58.200 0.052 0.000 0.974 171 S CB -0.424 62.808 63.200 0.054 0.000 0.868 171 S HN 0.208 nan 8.310 nan 0.000 0.459 172 L N 2.114 123.325 121.223 -0.020 0.000 1.991 172 L HA -0.231 4.103 4.340 -0.009 0.000 0.221 172 L C 2.249 179.069 176.870 -0.083 0.000 1.079 172 L CA 2.181 56.995 54.840 -0.043 0.000 0.778 172 L CB -1.541 40.486 42.059 -0.053 0.000 0.893 172 L HN 0.246 nan 8.230 nan 0.000 0.437 173 T N -0.482 113.976 114.554 -0.159 0.000 2.665 173 T HA -0.272 4.072 4.350 -0.009 0.000 0.268 173 T C 1.700 176.290 174.700 -0.185 0.000 1.035 173 T CA 2.076 63.994 62.100 -0.303 0.000 1.151 173 T CB -0.289 68.293 68.868 -0.476 0.000 0.862 173 T HN 0.578 nan 8.240 nan 0.000 0.438 174 Q N -0.076 119.671 119.800 -0.089 0.000 2.472 174 Q HA 0.266 4.601 4.340 -0.009 0.000 0.208 174 Q C 2.191 178.223 176.000 0.053 0.000 0.958 174 Q CA 0.614 56.417 55.803 0.000 0.000 0.932 174 Q CB 0.007 28.762 28.738 0.028 0.000 1.007 174 Q HN 0.527 nan 8.270 nan 0.000 0.508 175 A N 0.581 123.422 122.820 0.035 0.000 1.963 175 A HA 0.021 4.335 4.320 -0.009 0.000 0.211 175 A C 1.786 179.386 177.584 0.026 0.000 1.380 175 A CA -0.061 52.021 52.037 0.076 0.000 0.690 175 A CB -0.450 18.582 19.000 0.055 0.000 1.060 175 A HN 0.243 nan 8.150 nan 0.000 0.498 176 L N 0.112 121.308 121.223 -0.045 0.000 2.283 176 L HA -0.281 4.054 4.340 -0.009 0.000 0.217 176 L C 2.648 179.587 176.870 0.116 0.000 1.104 176 L CA 2.047 56.851 54.840 -0.060 0.000 0.772 176 L CB -1.093 40.983 42.059 0.027 0.000 0.899 176 L HN 0.520 nan 8.230 nan 0.000 0.439 177 A N -0.465 122.454 122.820 0.166 0.000 1.861 177 A HA -0.170 4.144 4.320 -0.009 0.000 0.212 177 A C 2.155 179.901 177.584 0.271 0.000 1.199 177 A CA 1.026 53.231 52.037 0.279 0.000 0.613 177 A CB -0.250 18.894 19.000 0.240 0.000 0.846 177 A HN 0.260 nan 8.150 nan 0.000 0.446 178 K N -0.140 120.415 120.400 0.259 0.000 2.067 178 K HA -0.257 4.057 4.320 -0.009 0.000 0.226 178 K C 1.071 177.910 176.600 0.398 0.000 1.046 178 K CA 2.306 58.768 56.287 0.292 0.000 0.967 178 K CB -0.898 31.812 32.500 0.351 0.000 0.749 178 K HN 0.595 nan 8.250 nan 0.000 0.456 179 F N 0.362 120.361 119.950 0.082 0.000 1.907 179 F HA -0.097 4.424 4.527 -0.009 0.000 0.218 179 F C 1.211 177.044 175.800 0.056 0.000 0.976 179 F CA -0.077 57.963 58.000 0.065 0.000 1.207 179 F CB -0.052 38.985 39.000 0.062 0.000 1.962 179 F HN 0.210 nan 8.300 nan 0.000 0.506 180 D N -1.890 118.671 120.400 0.269 0.000 2.653 180 D HA 0.216 4.851 4.640 -0.009 0.000 0.258 180 D C -0.863 175.455 176.300 0.030 0.000 1.252 180 D CA 0.213 54.285 54.000 0.120 0.000 0.777 180 D CB 2.054 42.908 40.800 0.090 0.000 1.339 180 D HN 0.732 nan 8.370 nan 0.000 0.422 181 G N 2.034 110.827 108.800 -0.011 0.000 2.186 181 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.229 181 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.229 181 G C 0.254 175.074 174.900 -0.134 0.000 0.553 181 G CA 1.069 46.132 45.100 -0.063 0.000 1.032 181 G HN 0.592 nan 8.290 nan 0.000 0.354 182 N N 0.184 118.720 118.700 -0.272 0.000 2.008 182 N HA 0.082 4.816 4.740 -0.009 0.000 0.228 182 N C 0.455 175.697 175.510 -0.447 0.000 1.375 182 N CA -0.004 52.849 53.050 -0.330 0.000 0.856 182 N CB 0.340 38.660 38.487 -0.279 0.000 1.096 182 N HN 0.817 nan 8.380 nan 0.000 0.489 183 R N -0.142 119.994 120.500 -0.605 0.000 1.270 183 R HA -0.165 4.170 4.340 -0.009 0.000 0.409 183 R C -1.547 174.233 176.300 -0.867 0.000 1.343 183 R CA 0.568 56.311 56.100 -0.596 0.000 1.285 183 R CB -0.735 29.387 30.300 -0.297 0.000 3.625 183 R HN 0.262 nan 8.270 nan 0.000 0.485 184 F N 4.069 123.669 119.950 -0.582 0.000 2.546 184 F HA 0.504 5.026 4.527 -0.008 0.000 0.320 184 F C -0.187 174.937 175.800 -1.127 0.000 1.076 184 F CA -0.920 56.634 58.000 -0.743 0.000 0.928 184 F CB 1.440 40.226 39.000 -0.357 0.000 1.189 184 F HN 0.214 nan 8.300 nan 0.000 0.465 185 Y N 1.480 121.641 120.300 -0.233 0.000 2.364 185 Y HA 0.536 5.080 4.550 -0.010 0.000 0.340 185 Y C -0.898 175.066 175.900 0.107 0.000 0.975 185 Y CA -0.997 56.998 58.100 -0.174 0.000 1.089 185 Y CB 1.410 39.840 38.460 -0.050 0.000 1.192 185 Y HN 0.366 nan 8.280 nan 0.000 0.454 186 F N 3.726 123.911 119.950 0.393 0.000 2.471 186 F HA 0.299 4.821 4.527 -0.008 0.000 0.318 186 F C -0.585 175.336 175.800 0.202 0.000 1.308 186 F CA -1.770 56.368 58.000 0.230 0.000 1.162 186 F CB -0.079 39.000 39.000 0.132 0.000 1.383 186 F HN 0.336 nan 8.300 nan 0.000 0.552 187 I N 2.074 122.866 120.570 0.370 0.000 3.058 187 I HA 0.145 4.309 4.170 -0.009 0.000 0.316 187 I C 0.744 176.952 176.117 0.152 0.000 1.173 187 I CA -0.637 60.806 61.300 0.239 0.000 2.135 187 I CB -1.883 36.227 38.000 0.182 0.000 1.632 187 I HN 0.359 nan 8.210 nan 0.000 1.019 188 A N 8.530 131.431 122.820 0.134 0.000 2.356 188 A HA 0.795 5.109 4.320 -0.009 0.000 0.310 188 A C -2.474 175.135 177.584 0.042 0.000 1.075 188 A CA -1.327 50.751 52.037 0.067 0.000 0.746 188 A CB 1.413 20.437 19.000 0.039 0.000 1.221 188 A HN 0.393 nan 8.150 nan 0.000 0.443 189 P HA 0.118 nan 4.420 nan 0.000 0.271 189 P C -0.948 176.345 177.300 -0.011 0.000 1.380 189 P CA -0.131 62.962 63.100 -0.011 0.000 0.992 189 P CB 0.109 31.779 31.700 -0.051 0.000 1.230 190 D N 3.676 124.077 120.400 0.002 0.000 7.487 190 D HA -0.054 4.581 4.640 -0.009 0.000 0.225 190 D C 1.111 177.408 176.300 -0.005 0.000 1.430 190 D CA 1.021 55.023 54.000 0.003 0.000 1.103 190 D CB -1.036 39.766 40.800 0.004 0.000 1.630 190 D HN 0.505 nan 8.370 nan 0.000 0.933 191 A N 0.012 122.830 122.820 -0.004 0.000 2.380 191 A HA 0.015 4.330 4.320 -0.009 0.000 0.178 191 A C 0.537 178.135 177.584 0.023 0.000 2.395 191 A CA -0.330 51.708 52.037 0.002 0.000 1.371 191 A CB 0.316 19.305 19.000 -0.019 0.000 1.141 191 A HN 0.195 nan 8.150 nan 0.000 0.399 192 L N 0.805 122.031 121.223 0.004 0.000 3.202 192 L HA 0.595 4.929 4.340 -0.009 0.000 0.278 192 L C 1.150 178.018 176.870 -0.004 0.000 1.268 192 L CA 0.209 55.059 54.840 0.017 0.000 1.034 192 L CB -1.126 40.922 42.059 -0.018 0.000 1.407 192 L HN 0.487 nan 8.230 nan 0.000 0.581 193 A N 0.391 123.208 122.820 -0.005 0.000 2.474 193 A HA 0.137 4.451 4.320 -0.009 0.000 0.286 193 A C 0.439 177.980 177.584 -0.071 0.000 1.196 193 A CA 0.294 52.321 52.037 -0.016 0.000 0.924 193 A CB 0.099 19.090 19.000 -0.015 0.000 1.120 193 A HN 0.375 nan 8.150 nan 0.000 0.530 194 M N 1.190 120.731 119.600 -0.099 0.000 2.205 194 M HA 0.443 4.918 4.480 -0.009 0.000 0.344 194 M C -2.241 173.910 176.300 -0.248 0.000 1.085 194 M CA -2.000 53.161 55.300 -0.232 0.000 1.001 194 M CB 1.750 34.175 32.600 -0.293 0.000 1.626 194 M HN 0.535 nan 8.290 nan 0.000 0.442 195 P HA 0.081 nan 4.420 nan 0.000 0.269 195 P C -0.965 176.096 177.300 -0.398 0.000 1.209 195 P CA 0.140 63.016 63.100 -0.373 0.000 0.776 195 P CB 0.481 31.907 31.700 -0.457 0.000 0.876 196 E N 0.824 120.898 120.200 -0.211 0.000 2.494 196 E HA -0.061 4.283 4.350 -0.009 0.000 0.193 196 E C 1.157 177.725 176.600 -0.052 0.000 1.074 196 E CA 0.460 56.790 56.400 -0.116 0.000 0.867 196 E CB -0.679 29.003 29.700 -0.029 0.000 0.924 196 E HN 0.570 nan 8.360 nan 0.000 0.502 197 Y N 0.188 120.421 120.300 -0.110 0.000 2.333 197 Y HA 0.164 4.708 4.550 -0.010 0.000 0.287 197 Y C 1.259 177.079 175.900 -0.134 0.000 1.149 197 Y CA -0.675 57.366 58.100 -0.099 0.000 1.193 197 Y CB -0.844 37.568 38.460 -0.079 0.000 1.175 197 Y HN 0.035 nan 8.280 nan 0.000 0.518 198 I N 1.951 122.171 120.570 -0.582 0.000 3.333 198 I HA 0.092 4.256 4.170 -0.009 0.000 0.320 198 I C -0.602 175.340 176.117 -0.292 0.000 1.031 198 I CA 0.217 61.346 61.300 -0.287 0.000 2.846 198 I CB -1.558 36.103 38.000 -0.565 0.000 1.782 198 I HN 0.550 nan 8.210 nan 0.000 1.310 199 L N 1.223 122.335 121.223 -0.185 0.000 1.508 199 L HA 0.104 4.438 4.340 -0.009 0.000 0.102 199 L C 1.445 178.220 176.870 -0.158 0.000 1.464 199 L CA 0.584 55.248 54.840 -0.294 0.000 1.110 199 L CB -0.438 41.394 42.059 -0.379 0.000 2.263 199 L HN 0.205 nan 8.230 nan 0.000 0.455 200 D N 0.813 121.170 120.400 -0.072 0.000 2.220 200 D HA -0.286 4.349 4.640 -0.009 0.000 0.198 200 D C 1.830 178.140 176.300 0.016 0.000 1.001 200 D CA 2.003 56.008 54.000 0.008 0.000 0.875 200 D CB -0.299 40.520 40.800 0.033 0.000 0.921 200 D HN 0.381 nan 8.370 nan 0.000 0.454 201 M N -0.036 119.567 119.600 0.005 0.000 2.160 201 M HA -0.103 4.371 4.480 -0.009 0.000 0.264 201 M C 1.822 178.131 176.300 0.016 0.000 1.073 201 M CA 0.698 56.013 55.300 0.025 0.000 1.142 201 M CB -0.077 32.552 32.600 0.048 0.000 1.358 201 M HN -0.062 nan 8.290 nan 0.000 0.422 202 L N 1.354 122.556 121.223 -0.034 0.000 1.978 202 L HA -0.318 4.016 4.340 -0.009 0.000 0.218 202 L C 2.197 179.107 176.870 0.068 0.000 1.075 202 L CA 2.248 57.093 54.840 0.009 0.000 0.767 202 L CB -1.956 40.017 42.059 -0.143 0.000 0.890 202 L HN 0.360 nan 8.230 nan 0.000 0.434 203 D N -0.479 119.954 120.400 0.055 0.000 2.106 203 D HA -0.230 4.405 4.640 -0.009 0.000 0.191 203 D C 1.979 178.338 176.300 0.099 0.000 0.997 203 D CA 1.405 55.489 54.000 0.141 0.000 0.834 203 D CB -0.249 40.651 40.800 0.167 0.000 0.956 203 D HN 0.374 nan 8.370 nan 0.000 0.448 204 E N 1.692 121.932 120.200 0.068 0.000 2.200 204 E HA -0.261 4.083 4.350 -0.009 0.000 0.211 204 E C 1.482 178.116 176.600 0.056 0.000 1.048 204 E CA 1.636 58.069 56.400 0.055 0.000 0.851 204 E CB -0.172 29.555 29.700 0.045 0.000 0.747 204 E HN 0.032 nan 8.360 nan 0.000 0.462 205 K N -0.930 119.509 120.400 0.065 0.000 2.849 205 K HA 0.353 4.668 4.320 -0.009 0.000 0.175 205 K C 1.513 178.155 176.600 0.070 0.000 1.113 205 K CA 1.325 57.653 56.287 0.068 0.000 1.286 205 K CB -0.719 31.831 32.500 0.083 0.000 1.776 205 K HN 0.284 nan 8.250 nan 0.000 0.472 206 G N -0.579 108.270 108.800 0.081 0.000 4.163 206 G HA2 0.148 4.102 3.960 -0.009 0.000 0.210 206 G HA3 0.148 4.102 3.960 -0.009 0.000 0.210 206 G C -0.148 174.801 174.900 0.082 0.000 1.036 206 G CA -0.330 44.814 45.100 0.074 0.000 0.844 206 G HN 0.148 nan 8.290 nan 0.000 0.428 207 I N 1.490 122.125 120.570 0.108 0.000 3.156 207 I HA 0.720 4.884 4.170 -0.009 0.000 0.306 207 I C 0.812 177.045 176.117 0.192 0.000 1.048 207 I CA 0.184 61.553 61.300 0.115 0.000 1.207 207 I CB 1.654 39.746 38.000 0.153 0.000 1.456 207 I HN 0.199 nan 8.210 nan 0.000 0.616 208 A N 1.235 124.131 122.820 0.126 0.000 2.539 208 A HA 0.965 5.279 4.320 -0.009 0.000 0.272 208 A C -1.761 176.142 177.584 0.531 0.000 1.286 208 A CA -0.292 51.951 52.037 0.344 0.000 0.792 208 A CB 1.498 20.521 19.000 0.039 0.000 1.355 208 A HN 0.898 nan 8.150 nan 0.000 0.472 209 W N -2.921 118.279 121.300 -0.166 0.000 3.307 209 W HA 0.530 5.185 4.660 -0.009 0.000 0.333 209 W C -1.420 175.022 176.519 -0.129 0.000 0.835 209 W CA 0.114 57.316 57.345 -0.238 0.000 0.882 209 W CB 0.007 29.333 29.460 -0.223 0.000 1.389 209 W HN 1.356 nan 8.180 nan 0.000 0.527 210 S N 0.548 116.267 115.700 0.031 0.000 2.627 210 S HA 0.859 5.324 4.470 -0.009 0.000 0.283 210 S C -1.284 173.486 174.600 0.283 0.000 1.127 210 S CA -0.807 57.446 58.200 0.088 0.000 0.863 210 S CB 1.371 64.743 63.200 0.288 0.000 1.121 210 S HN 0.456 nan 8.310 nan 0.000 0.479 211 L N 2.670 123.905 121.223 0.019 0.000 2.342 211 L HA 0.712 5.046 4.340 -0.009 0.000 0.271 211 L C -1.198 174.707 176.870 -1.609 0.000 1.008 211 L CA -0.672 54.014 54.840 -0.256 0.000 0.818 211 L CB 1.720 43.743 42.059 -0.060 0.000 1.296 211 L HN 0.852 nan 8.230 nan 0.000 0.427 212 H N -0.656 118.475 119.070 0.102 0.000 3.024 212 H HA 0.128 4.678 4.556 -0.009 0.000 0.324 212 H C -0.688 174.678 175.328 0.064 0.000 1.347 212 H CA -0.601 55.484 56.048 0.061 0.000 1.182 212 H CB 1.602 31.386 29.762 0.037 0.000 1.889 212 H HN 0.381 nan 8.280 nan 0.000 0.528 213 S N 0.574 116.352 115.700 0.131 0.000 2.562 213 S HA 0.433 4.897 4.470 -0.009 0.000 0.246 213 S C -0.353 174.307 174.600 0.100 0.000 1.056 213 S CA -0.075 58.184 58.200 0.098 0.000 1.042 213 S CB -0.182 63.047 63.200 0.048 0.000 0.822 213 S HN 0.493 nan 8.310 nan 0.000 0.465 214 S N 0.320 116.100 115.700 0.135 0.000 2.798 214 S HA 0.636 5.101 4.470 -0.009 0.000 0.312 214 S C 0.201 174.839 174.600 0.065 0.000 1.122 214 S CA -0.612 57.637 58.200 0.082 0.000 0.949 214 S CB 1.115 64.351 63.200 0.060 0.000 1.235 214 S HN 0.298 nan 8.310 nan 0.000 0.552 215 I N 0.507 121.111 120.570 0.056 0.000 4.557 215 I HA 0.189 4.354 4.170 -0.009 0.000 0.333 215 I C 1.383 177.532 176.117 0.053 0.000 1.332 215 I CA 0.244 61.575 61.300 0.051 0.000 1.240 215 I CB -0.337 37.712 38.000 0.080 0.000 1.312 215 I HN 0.541 nan 8.210 nan 0.000 0.457 216 E N 1.426 121.646 120.200 0.033 0.000 4.160 216 E HA -0.087 4.257 4.350 -0.009 0.000 0.567 216 E C 0.110 176.665 176.600 -0.076 0.000 0.435 216 E CA 0.495 56.886 56.400 -0.014 0.000 3.714 216 E CB 0.125 29.814 29.700 -0.018 0.000 2.058 216 E HN 0.053 nan 8.360 nan 0.000 0.333 217 E N 0.452 120.599 120.200 -0.087 0.000 2.180 217 E HA 0.149 4.494 4.350 -0.009 0.000 0.283 217 E C 0.002 176.466 176.600 -0.228 0.000 1.061 217 E CA -0.034 56.287 56.400 -0.133 0.000 0.861 217 E CB 1.212 30.854 29.700 -0.098 0.000 1.056 217 E HN 0.240 nan 8.360 nan 0.000 0.407 218 V N 2.108 121.810 119.914 -0.354 0.000 4.388 218 V HA -0.153 3.962 4.120 -0.009 0.000 0.465 218 V C 0.078 175.809 176.094 -0.606 0.000 2.033 218 V CA 0.377 62.279 62.300 -0.663 0.000 2.113 218 V CB -0.635 30.737 31.823 -0.751 0.000 0.973 218 V HN 0.606 nan 8.190 nan 0.000 0.364 219 M N 1.789 121.192 119.600 -0.329 0.000 3.028 219 M HA 0.654 5.129 4.480 -0.009 0.000 0.296 219 M C 0.133 176.346 176.300 -0.145 0.000 1.314 219 M CA 1.380 56.555 55.300 -0.210 0.000 1.383 219 M CB 0.255 32.799 32.600 -0.094 0.000 1.128 219 M HN 0.179 nan 8.290 nan 0.000 0.544 220 T N -0.507 113.959 114.554 -0.146 0.000 3.618 220 T HA 0.109 4.454 4.350 -0.009 0.000 0.276 220 T C 0.303 174.977 174.700 -0.044 0.000 0.903 220 T CA -0.501 61.555 62.100 -0.074 0.000 0.737 220 T CB -0.062 68.773 68.868 -0.054 0.000 1.199 220 T HN 0.605 nan 8.240 nan 0.000 0.875 221 R N 1.695 122.129 120.500 -0.110 0.000 3.135 221 R HA 0.731 5.065 4.340 -0.009 0.000 0.343 221 R C -0.945 175.218 176.300 -0.227 0.000 1.227 221 R CA -0.135 55.940 56.100 -0.041 0.000 1.227 221 R CB 0.828 31.068 30.300 -0.100 0.000 1.436 221 R HN 0.261 nan 8.270 nan 0.000 0.595 222 V N 1.095 120.958 119.914 -0.086 0.000 2.851 222 V HA 0.201 4.315 4.120 -0.009 0.000 0.307 222 V C 0.097 176.225 176.094 0.058 0.000 1.129 222 V CA -0.418 61.839 62.300 -0.073 0.000 0.932 222 V CB 2.862 34.530 31.823 -0.257 0.000 1.024 222 V HN 0.353 nan 8.190 nan 0.000 0.426 223 Q N 2.128 122.004 119.800 0.126 0.000 2.322 223 Q HA 0.388 4.722 4.340 -0.009 0.000 0.250 223 Q C 0.017 176.056 176.000 0.066 0.000 0.853 223 Q CA 0.107 55.968 55.803 0.098 0.000 0.951 223 Q CB 1.428 30.239 28.738 0.122 0.000 1.114 223 Q HN 0.402 nan 8.270 nan 0.000 0.523 224 K N 0.893 121.348 120.400 0.092 0.000 2.543 224 K HA 0.381 4.696 4.320 -0.009 0.000 0.255 224 K C -1.643 175.012 176.600 0.093 0.000 0.934 224 K CA -0.187 56.138 56.287 0.063 0.000 0.810 224 K CB 2.617 35.143 32.500 0.044 0.000 1.315 224 K HN -0.056 nan 8.250 nan 0.000 0.433 225 E N 1.651 121.904 120.200 0.088 0.000 2.187 225 E HA 0.330 4.675 4.350 -0.009 0.000 0.268 225 E C -0.851 175.813 176.600 0.106 0.000 0.896 225 E CA -0.676 55.785 56.400 0.102 0.000 0.766 225 E CB 1.718 31.471 29.700 0.089 0.000 1.142 225 E HN 0.076 nan 8.360 nan 0.000 0.408 226 R N 3.761 124.321 120.500 0.099 0.000 2.247 226 R HA 0.297 4.631 4.340 -0.009 0.000 0.329 226 R C -0.998 175.332 176.300 0.050 0.000 1.014 226 R CA -0.690 55.447 56.100 0.061 0.000 0.907 226 R CB 0.512 30.845 30.300 0.056 0.000 1.146 226 R HN 0.467 nan 8.270 nan 0.000 0.499 227 L N 6.032 127.297 121.223 0.070 0.000 2.328 227 L HA 0.066 4.401 4.340 -0.009 0.000 0.280 227 L C 0.970 177.835 176.870 -0.008 0.000 1.111 227 L CA -0.151 54.738 54.840 0.081 0.000 0.909 227 L CB 0.273 42.450 42.059 0.198 0.000 1.277 227 L HN 0.595 nan 8.230 nan 0.000 0.433 228 D N 4.280 124.633 120.400 -0.079 0.000 1.864 228 D HA 0.100 4.735 4.640 -0.009 0.000 0.255 228 D C -2.305 173.973 176.300 -0.036 0.000 1.119 228 D CA -0.478 53.409 54.000 -0.188 0.000 0.941 228 D CB -0.715 40.016 40.800 -0.115 0.000 1.300 228 D HN 0.173 nan 8.370 nan 0.000 0.485 229 P HA 0.308 nan 4.420 nan 0.000 0.352 229 P C -1.243 176.114 177.300 0.094 0.000 1.201 229 P CA -0.390 62.795 63.100 0.143 0.000 0.780 229 P CB 1.062 32.852 31.700 0.149 0.000 1.573 230 S N -2.147 113.626 115.700 0.121 0.000 2.511 230 S HA 0.623 5.087 4.470 -0.009 0.000 0.283 230 S C -1.079 173.661 174.600 0.235 0.000 1.078 230 S CA -0.723 57.520 58.200 0.072 0.000 0.994 230 S CB 0.731 64.004 63.200 0.121 0.000 1.171 230 S HN 0.406 nan 8.310 nan 0.000 0.444 231 E N 1.337 121.552 120.200 0.025 0.000 2.402 231 E HA 0.328 4.673 4.350 -0.009 0.000 0.270 231 E C -0.095 176.449 176.600 -0.093 0.000 1.131 231 E CA -0.976 55.567 56.400 0.238 0.000 0.884 231 E CB 0.353 30.193 29.700 0.232 0.000 1.564 231 E HN 0.748 nan 8.360 nan 0.000 0.456 232 Y N -0.379 119.981 120.300 0.100 0.000 1.435 232 Y HA -0.330 4.217 4.550 -0.004 0.000 0.122 232 Y C 1.615 177.547 175.900 0.054 0.000 0.620 232 Y CA 1.112 59.237 58.100 0.042 0.000 0.491 232 Y CB -1.717 36.736 38.460 -0.012 0.000 0.604 232 Y HN 0.931 nan 8.280 nan 0.000 0.834 236 K N 0.439 120.928 120.400 0.148 0.000 3.045 236 K HA 0.741 5.055 4.320 -0.009 0.000 0.211 236 K C 0.068 176.729 176.600 0.100 0.000 1.141 236 K CA 0.469 56.818 56.287 0.104 0.000 1.036 236 K CB 1.002 33.516 32.500 0.023 0.000 0.851 236 K HN 0.931 nan 8.250 nan 0.000 0.462 237 A N 0.502 123.407 122.820 0.142 0.000 2.367 237 A HA -0.021 4.293 4.320 -0.009 0.000 0.205 237 A C 1.044 178.689 177.584 0.102 0.000 2.285 237 A CA -0.241 51.855 52.037 0.098 0.000 1.302 237 A CB -0.041 18.995 19.000 0.060 0.000 0.846 237 A HN 0.235 nan 8.150 nan 0.000 0.470 238 Q N -1.138 118.761 119.800 0.165 0.000 2.384 238 Q HA 0.367 4.701 4.340 -0.009 0.000 0.207 238 Q C -0.437 175.630 176.000 0.111 0.000 0.904 238 Q CA 0.585 56.443 55.803 0.091 0.000 0.933 238 Q CB -0.024 28.739 28.738 0.042 0.000 1.077 238 Q HN 0.464 nan 8.270 nan 0.000 0.522 239 F N 1.354 121.301 119.950 -0.005 0.000 2.759 239 F HA 0.249 4.772 4.527 -0.008 0.000 0.322 239 F C 0.200 176.001 175.800 0.001 0.000 1.199 239 F CA -0.442 57.556 58.000 -0.004 0.000 1.272 239 F CB 0.151 39.151 39.000 -0.001 0.000 1.467 239 F HN 0.140 nan 8.300 nan 0.000 0.561 240 L N 0.530 121.822 121.223 0.114 0.000 2.543 240 L HA 0.262 4.596 4.340 -0.009 0.000 0.231 240 L C 0.673 177.550 176.870 0.012 0.000 1.194 240 L CA -0.535 54.334 54.840 0.048 0.000 0.823 240 L CB 0.947 43.018 42.059 0.019 0.000 1.374 240 L HN 0.058 nan 8.230 nan 0.000 0.507 241 V N 0.939 120.854 119.914 0.003 0.000 5.364 241 V HA -0.220 3.895 4.120 -0.009 0.000 0.156 241 V C 0.606 176.682 176.094 -0.030 0.000 0.781 241 V CA 0.877 63.173 62.300 -0.007 0.000 0.612 241 V CB -2.299 29.519 31.823 -0.008 0.000 0.269 241 V HN 0.815 nan 8.190 nan 0.000 0.320 242 R N 2.281 122.781 120.500 0.001 0.000 2.346 242 R HA 0.742 5.077 4.340 -0.009 0.000 0.309 242 R C 0.416 176.736 176.300 0.034 0.000 1.119 242 R CA 0.031 56.135 56.100 0.006 0.000 1.112 242 R CB 1.297 31.648 30.300 0.085 0.000 1.132 242 R HN 0.487 nan 8.270 nan 0.000 0.538 243 A N 3.087 125.916 122.820 0.015 0.000 2.548 243 A HA 0.145 4.460 4.320 -0.009 0.000 0.236 243 A C 0.009 177.612 177.584 0.033 0.000 1.246 243 A CA -0.515 51.538 52.037 0.028 0.000 0.993 243 A CB 0.359 19.370 19.000 0.018 0.000 1.209 243 A HN 0.621 nan 8.150 nan 0.000 0.570 244 N N 1.454 120.167 118.700 0.021 0.000 2.466 244 N HA 0.083 4.817 4.740 -0.009 0.000 0.251 244 N C 0.129 175.657 175.510 0.029 0.000 1.164 244 N CA 0.455 53.521 53.050 0.026 0.000 0.888 244 N CB 0.418 38.914 38.487 0.015 0.000 1.177 244 N HN 0.379 nan 8.380 nan 0.000 0.498 245 S N 0.268 115.988 115.700 0.033 0.000 2.475 245 S HA 0.296 4.760 4.470 -0.009 0.000 0.281 245 S C 0.047 174.645 174.600 -0.004 0.000 1.198 245 S CA -0.797 57.418 58.200 0.025 0.000 1.063 245 S CB 0.745 63.964 63.200 0.032 0.000 0.972 245 S HN 0.190 nan 8.310 nan 0.000 0.486 246 L N 4.377 125.581 121.223 -0.032 0.000 2.371 246 L HA 0.683 5.017 4.340 -0.009 0.000 0.272 246 L C 0.701 177.522 176.870 -0.081 0.000 1.124 246 L CA 0.229 55.005 54.840 -0.107 0.000 0.816 246 L CB 0.740 42.748 42.059 -0.087 0.000 1.129 246 L HN 1.045 nan 8.230 nan 0.000 0.448 247 G N 1.422 110.150 108.800 -0.119 0.000 2.623 247 G HA2 0.384 4.338 3.960 -0.009 0.000 0.290 247 G HA3 0.384 4.338 3.960 -0.009 0.000 0.290 247 G C 0.509 175.362 174.900 -0.080 0.000 1.437 247 G CA -0.053 45.018 45.100 -0.047 0.000 0.798 247 G HN 0.743 nan 8.290 nan 0.000 0.488 248 G N -0.552 108.278 108.800 0.050 0.000 2.624 248 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.221 248 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.221 248 G C 0.844 175.871 174.900 0.211 0.000 1.169 248 G CA 0.758 45.922 45.100 0.107 0.000 0.771 248 G HN 0.582 nan 8.290 nan 0.000 0.598 249 L N 1.161 122.568 121.223 0.306 0.000 2.312 249 L HA 0.412 4.747 4.340 -0.009 0.000 0.287 249 L C 0.374 177.210 176.870 -0.055 0.000 1.091 249 L CA 0.456 55.383 54.840 0.146 0.000 0.846 249 L CB 0.368 42.406 42.059 -0.035 0.000 1.219 249 L HN 0.295 nan 8.230 nan 0.000 0.439 250 H N 1.881 120.918 119.070 -0.055 0.000 1.933 250 H HA 0.086 4.637 4.556 -0.009 0.000 0.174 250 H C 1.460 176.734 175.328 -0.090 0.000 0.918 250 H CA 0.307 56.305 56.048 -0.083 0.000 0.958 250 H CB 0.128 29.834 29.762 -0.092 0.000 1.056 250 H HN 0.571 nan 8.280 nan 0.000 0.350 251 N N 1.157 119.849 118.700 -0.013 0.000 1.366 251 N HA -0.386 4.348 4.740 -0.009 0.000 0.141 251 N C 0.841 176.329 175.510 -0.037 0.000 0.460 251 N CA 2.022 55.056 53.050 -0.026 0.000 1.090 251 N CB -0.992 37.484 38.487 -0.020 0.000 1.396 251 N HN 0.440 nan 8.380 nan 0.000 0.443 252 A N 2.009 124.804 122.820 -0.042 0.000 1.947 252 A HA -0.238 4.077 4.320 -0.009 0.000 0.260 252 A C 1.004 178.566 177.584 -0.037 0.000 1.265 252 A CA 1.873 53.885 52.037 -0.041 0.000 1.043 252 A CB -0.940 18.024 19.000 -0.060 0.000 0.993 252 A HN 0.487 nan 8.150 nan 0.000 0.386 253 K N -0.983 119.399 120.400 -0.031 0.000 2.976 253 K HA 0.623 4.938 4.320 -0.009 0.000 0.335 253 K C 1.452 178.068 176.600 0.027 0.000 0.990 253 K CA 0.485 56.746 56.287 -0.043 0.000 1.231 253 K CB 0.021 32.490 32.500 -0.052 0.000 1.331 253 K HN 0.601 nan 8.250 nan 0.000 0.556 254 M N -2.516 117.151 119.600 0.111 0.000 1.385 254 M HA 0.059 4.533 4.480 -0.009 0.000 0.200 254 M C -0.997 175.368 176.300 0.108 0.000 1.941 254 M CA -0.355 55.000 55.300 0.090 0.000 0.600 254 M CB 0.391 33.029 32.600 0.064 0.000 1.826 254 M HN 0.487 nan 8.290 nan 0.000 0.645 255 N N 0.596 119.358 118.700 0.103 0.000 3.830 255 N HA 0.245 4.980 4.740 -0.009 0.000 0.111 255 N C -0.733 174.706 175.510 -0.119 0.000 0.838 255 N CA 0.434 53.448 53.050 -0.060 0.000 3.324 255 N CB -1.147 37.300 38.487 -0.066 0.000 1.189 255 N HN 0.605 nan 8.380 nan 0.000 0.816 256 A N 0.633 123.439 122.820 -0.023 0.000 2.529 256 A HA 0.868 5.182 4.320 -0.009 0.000 0.269 256 A C 0.030 177.564 177.584 -0.083 0.000 1.509 256 A CA 0.409 52.437 52.037 -0.016 0.000 0.857 256 A CB 0.481 19.544 19.000 0.104 0.000 1.531 256 A HN 0.168 nan 8.150 nan 0.000 0.541 257 K N -2.935 117.452 120.400 -0.023 0.000 2.658 257 K HA 0.541 4.856 4.320 -0.009 0.000 0.293 257 K C -1.847 174.781 176.600 0.046 0.000 1.026 257 K CA -0.418 55.841 56.287 -0.046 0.000 0.871 257 K CB 1.733 34.075 32.500 -0.264 0.000 1.524 257 K HN 0.450 nan 8.250 nan 0.000 0.400 258 V N 1.996 121.963 119.914 0.088 0.000 2.555 258 V HA 0.627 4.741 4.120 -0.009 0.000 0.302 258 V C -1.064 175.139 176.094 0.183 0.000 1.038 258 V CA -0.856 61.528 62.300 0.140 0.000 0.887 258 V CB 1.349 33.279 31.823 0.178 0.000 0.991 258 V HN 0.435 nan 8.190 nan 0.000 0.434 259 L N 3.122 124.467 121.223 0.203 0.000 2.333 259 L HA 0.701 5.035 4.340 -0.009 0.000 0.263 259 L C -0.621 176.413 176.870 0.274 0.000 1.014 259 L CA -0.714 54.264 54.840 0.229 0.000 0.820 259 L CB 1.657 43.802 42.059 0.143 0.000 1.352 259 L HN 0.907 nan 8.230 nan 0.000 0.421 260 H N 1.852 120.995 119.070 0.121 0.000 3.222 260 H HA 0.264 4.814 4.556 -0.010 0.000 0.315 260 H C -2.512 172.834 175.328 0.031 0.000 1.116 260 H CA -0.876 55.201 56.048 0.048 0.000 1.511 260 H CB 2.261 32.022 29.762 -0.002 0.000 2.059 260 H HN 0.401 nan 8.280 nan 0.000 0.420 261 P HA -0.017 nan 4.420 nan 0.000 0.251 261 P C 0.182 177.587 177.300 0.175 0.000 1.624 261 P CA 0.128 63.272 63.100 0.073 0.000 0.907 261 P CB -0.420 31.259 31.700 -0.034 0.000 1.867 262 L N -0.759 120.687 121.223 0.371 0.000 4.376 262 L HA -0.174 4.161 4.340 -0.009 0.000 0.560 262 L C -1.750 175.253 176.870 0.221 0.000 1.287 262 L CA 0.135 55.155 54.840 0.300 0.000 0.548 262 L CB -1.542 40.592 42.059 0.125 0.000 0.519 262 L HN 0.206 nan 8.230 nan 0.000 1.089 263 P HA 0.300 nan 4.420 nan 0.000 0.303 263 P C -0.946 176.336 177.300 -0.030 0.000 1.370 263 P CA -0.940 62.206 63.100 0.078 0.000 0.854 263 P CB 1.569 33.303 31.700 0.057 0.000 0.946 264 R N 2.509 122.793 120.500 -0.359 0.000 2.829 264 R HA 0.104 4.439 4.340 -0.009 0.000 0.267 264 R C -0.527 175.656 176.300 -0.195 0.000 0.985 264 R CA 0.815 56.617 56.100 -0.496 0.000 1.128 264 R CB -0.022 29.892 30.300 -0.643 0.000 1.010 264 R HN 0.291 nan 8.270 nan 0.000 0.449 265 V N -0.138 119.685 119.914 -0.151 0.000 5.564 265 V HA 0.007 4.121 4.120 -0.009 0.000 0.110 265 V C 0.767 176.826 176.094 -0.058 0.000 1.126 265 V CA 0.568 62.828 62.300 -0.066 0.000 1.004 265 V CB -0.088 31.728 31.823 -0.012 0.000 1.373 265 V HN 0.882 nan 8.190 nan 0.000 0.661 266 D N -0.191 120.195 120.400 -0.025 0.000 2.490 266 D HA 0.031 4.666 4.640 -0.009 0.000 0.244 266 D C 1.659 177.950 176.300 -0.014 0.000 0.979 266 D CA 0.794 54.793 54.000 -0.001 0.000 0.924 266 D CB 0.609 41.443 40.800 0.055 0.000 1.075 266 D HN 0.329 nan 8.370 nan 0.000 0.488 267 E N 0.749 120.949 120.200 0.001 0.000 2.246 267 E HA -0.184 4.161 4.350 -0.009 0.000 0.232 267 E C 0.601 177.171 176.600 -0.049 0.000 1.087 267 E CA 1.300 57.700 56.400 -0.001 0.000 0.964 267 E CB 0.029 29.729 29.700 0.001 0.000 0.827 267 E HN 0.388 nan 8.360 nan 0.000 0.476 268 I N -1.884 118.614 120.570 -0.120 0.000 2.865 268 I HA 0.483 4.647 4.170 -0.009 0.000 0.302 268 I C -0.937 175.110 176.117 -0.117 0.000 1.140 268 I CA -1.224 59.998 61.300 -0.130 0.000 1.021 268 I CB 2.235 40.069 38.000 -0.277 0.000 1.233 268 I HN -0.052 nan 8.210 nan 0.000 0.427 269 A N 2.569 125.358 122.820 -0.051 0.000 2.274 269 A HA 0.487 4.801 4.320 -0.009 0.000 0.309 269 A C 1.111 178.710 177.584 0.025 0.000 1.226 269 A CA -0.308 51.721 52.037 -0.012 0.000 0.853 269 A CB 0.445 19.458 19.000 0.021 0.000 1.146 269 A HN 0.905 nan 8.150 nan 0.000 0.518 270 T N 1.567 116.139 114.554 0.029 0.000 2.616 270 T HA -0.361 3.984 4.350 -0.009 0.000 0.261 270 T C 1.596 176.357 174.700 0.101 0.000 1.105 270 T CA 2.316 64.461 62.100 0.076 0.000 1.159 270 T CB -0.653 68.246 68.868 0.051 0.000 0.856 270 T HN 0.929 nan 8.240 nan 0.000 0.449 271 D N 2.133 122.579 120.400 0.076 0.000 2.268 271 D HA -0.199 4.436 4.640 -0.009 0.000 0.189 271 D C 2.025 178.386 176.300 0.101 0.000 1.010 271 D CA 2.307 56.353 54.000 0.076 0.000 0.862 271 D CB -0.845 39.991 40.800 0.060 0.000 0.943 271 D HN 0.396 nan 8.370 nan 0.000 0.451 272 V N 0.728 120.710 119.914 0.114 0.000 2.214 272 V HA -0.278 3.836 4.120 -0.009 0.000 0.245 272 V C 1.980 178.196 176.094 0.203 0.000 1.047 272 V CA 2.080 64.471 62.300 0.152 0.000 0.998 272 V CB -1.121 30.818 31.823 0.193 0.000 0.633 272 V HN 0.255 nan 8.190 nan 0.000 0.446 273 D N -0.290 120.287 120.400 0.295 0.000 2.992 273 D HA -0.356 4.278 4.640 -0.009 0.000 0.588 273 D C 1.959 178.390 176.300 0.219 0.000 0.581 273 D CA 2.198 56.419 54.000 0.369 0.000 1.367 273 D CB -0.472 40.532 40.800 0.340 0.000 0.248 273 D HN 0.307 nan 8.370 nan 0.000 0.193 274 K N -0.272 120.234 120.400 0.175 0.000 2.303 274 K HA -0.329 3.986 4.320 -0.009 0.000 0.196 274 K C 0.645 177.319 176.600 0.123 0.000 0.688 274 K CA 2.599 58.962 56.287 0.126 0.000 1.007 274 K CB -1.942 30.622 32.500 0.107 0.000 0.582 274 K HN 0.654 nan 8.250 nan 0.000 0.876 275 T N 2.335 116.969 114.554 0.132 0.000 2.946 275 T HA 0.115 4.460 4.350 -0.009 0.000 0.312 275 T C -1.900 172.913 174.700 0.190 0.000 1.066 275 T CA -0.574 61.618 62.100 0.153 0.000 1.138 275 T CB 0.543 69.510 68.868 0.166 0.000 1.014 275 T HN 0.282 nan 8.240 nan 0.000 0.544 276 P HA -0.213 nan 4.420 nan 0.000 0.290 276 P C 0.871 178.191 177.300 0.034 0.000 1.823 276 P CA 0.963 64.076 63.100 0.022 0.000 1.565 276 P CB -0.046 31.498 31.700 -0.260 0.000 0.708 277 H N -4.365 114.686 119.070 -0.032 0.000 3.362 277 H HA -0.301 4.250 4.556 -0.009 0.000 0.279 277 H C 0.862 176.193 175.328 0.005 0.000 1.018 277 H CA 0.866 56.890 56.048 -0.040 0.000 1.210 277 H CB -2.039 27.718 29.762 -0.008 0.000 1.312 277 H HN 0.416 nan 8.280 nan 0.000 0.323 278 A N -0.448 122.452 122.820 0.134 0.000 2.896 278 A HA 0.406 4.720 4.320 -0.009 0.000 0.232 278 A C 1.137 178.669 177.584 -0.086 0.000 1.809 278 A CA 0.537 52.464 52.037 -0.183 0.000 0.855 278 A CB 0.495 19.366 19.000 -0.215 0.000 1.773 278 A HN 0.566 nan 8.150 nan 0.000 0.644 279 W N -3.932 116.989 121.300 -0.633 0.000 0.303 279 W HA -0.265 4.389 4.660 -0.009 0.000 0.216 279 W C 1.528 177.908 176.519 -0.231 0.000 0.923 279 W CA 0.907 58.088 57.345 -0.274 0.000 0.327 279 W CB -1.632 27.727 29.460 -0.168 0.000 1.914 279 W HN 0.894 nan 8.180 nan 0.000 0.800 280 Y N 0.100 120.385 120.300 -0.025 0.000 2.205 280 Y HA -0.356 4.189 4.550 -0.008 0.000 0.277 280 Y C 1.915 177.719 175.900 -0.160 0.000 1.251 280 Y CA 2.375 60.380 58.100 -0.158 0.000 1.154 280 Y CB -2.252 36.031 38.460 -0.295 0.000 0.949 280 Y HN -0.022 nan 8.280 nan 0.000 0.524 281 F N -0.010 120.010 119.950 0.117 0.000 2.012 281 F HA -0.100 4.421 4.527 -0.010 0.000 0.289 281 F C 2.559 178.324 175.800 -0.059 0.000 1.185 281 F CA 1.055 59.069 58.000 0.024 0.000 1.149 281 F CB -1.443 37.546 39.000 -0.019 0.000 0.994 281 F HN -0.148 nan 8.300 nan 0.000 0.481 282 Q N 0.665 120.438 119.800 -0.044 0.000 2.231 282 Q HA -0.349 3.986 4.340 -0.009 0.000 0.217 282 Q C 2.029 178.078 176.000 0.083 0.000 1.013 282 Q CA 2.338 58.058 55.803 -0.139 0.000 0.917 282 Q CB -0.925 27.473 28.738 -0.565 0.000 0.968 282 Q HN 0.599 nan 8.270 nan 0.000 0.414 283 Q N -0.625 119.257 119.800 0.136 0.000 2.173 283 Q HA -0.257 4.077 4.340 -0.009 0.000 0.208 283 Q C 1.809 177.903 176.000 0.158 0.000 0.989 283 Q CA 1.641 57.558 55.803 0.190 0.000 0.872 283 Q CB -0.156 28.697 28.738 0.191 0.000 0.909 283 Q HN 0.495 nan 8.270 nan 0.000 0.420 284 A N 0.156 123.056 122.820 0.133 0.000 1.843 284 A HA 0.000 4.315 4.320 -0.009 0.000 0.213 284 A C 2.315 179.925 177.584 0.044 0.000 1.202 284 A CA 1.212 53.309 52.037 0.099 0.000 0.607 284 A CB -1.331 17.753 19.000 0.139 0.000 0.847 284 A HN 0.564 nan 8.150 nan 0.000 0.445 285 G N -0.210 108.612 108.800 0.037 0.000 2.499 285 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.221 285 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.221 285 G C 1.197 176.037 174.900 -0.100 0.000 1.109 285 G CA 1.067 46.131 45.100 -0.059 0.000 0.749 285 G HN 0.674 nan 8.290 nan 0.000 0.568 286 N N 0.340 119.103 118.700 0.104 0.000 2.398 286 N HA 0.015 4.750 4.740 -0.009 0.000 0.188 286 N C 2.139 177.746 175.510 0.162 0.000 1.122 286 N CA 0.327 53.577 53.050 0.334 0.000 0.866 286 N CB 0.182 39.084 38.487 0.691 0.000 0.970 286 N HN 0.346 nan 8.380 nan 0.000 0.462 287 G N 1.444 110.248 108.800 0.006 0.000 2.551 287 G HA2 -0.102 3.853 3.960 -0.009 0.000 0.216 287 G HA3 -0.102 3.853 3.960 -0.009 0.000 0.216 287 G C 1.546 176.331 174.900 -0.190 0.000 1.137 287 G CA 0.064 45.121 45.100 -0.071 0.000 0.798 287 G HN 0.314 nan 8.290 nan 0.000 0.536 288 I N -2.616 117.768 120.570 -0.310 0.000 2.676 288 I HA 0.175 4.340 4.170 -0.009 0.000 0.259 288 I C 1.965 177.888 176.117 -0.323 0.000 1.194 288 I CA 0.867 61.951 61.300 -0.360 0.000 1.473 288 I CB -0.332 37.448 38.000 -0.366 0.000 1.096 288 I HN 0.007 nan 8.210 nan 0.000 0.443 289 F N 1.555 121.456 119.950 -0.082 0.000 2.164 289 F HA 0.388 4.910 4.527 -0.008 0.000 0.287 289 F C 2.744 178.394 175.800 -0.249 0.000 1.086 289 F CA 0.725 58.636 58.000 -0.149 0.000 1.249 289 F CB -1.570 37.340 39.000 -0.150 0.000 1.059 289 F HN 0.087 nan 8.300 nan 0.000 0.490 290 A N 1.052 123.780 122.820 -0.152 0.000 1.859 290 A HA -0.312 4.003 4.320 -0.009 0.000 0.218 290 A C 2.243 179.744 177.584 -0.138 0.000 1.242 290 A CA 2.679 54.592 52.037 -0.207 0.000 0.661 290 A CB -1.084 17.830 19.000 -0.144 0.000 0.842 290 A HN 0.263 nan 8.150 nan 0.000 0.455 291 R N -0.921 119.472 120.500 -0.178 0.000 2.196 291 R HA -0.227 4.107 4.340 -0.009 0.000 0.227 291 R C 2.444 178.702 176.300 -0.071 0.000 1.108 291 R CA 2.079 58.062 56.100 -0.194 0.000 0.884 291 R CB -1.075 28.978 30.300 -0.413 0.000 0.839 291 R HN 0.798 nan 8.270 nan 0.000 0.431 292 Q N -0.316 119.452 119.800 -0.054 0.000 2.096 292 Q HA -0.402 3.932 4.340 -0.009 0.000 0.218 292 Q C 1.859 177.862 176.000 0.005 0.000 1.069 292 Q CA 2.917 58.721 55.803 0.002 0.000 0.927 292 Q CB -0.540 28.214 28.738 0.027 0.000 1.064 292 Q HN 0.462 nan 8.270 nan 0.000 0.445 293 A N 0.137 122.954 122.820 -0.006 0.000 1.879 293 A HA -0.346 3.968 4.320 -0.009 0.000 0.234 293 A C 2.003 179.588 177.584 0.002 0.000 1.742 293 A CA 2.561 54.591 52.037 -0.013 0.000 0.775 293 A CB -1.549 17.423 19.000 -0.047 0.000 0.849 293 A HN 0.555 nan 8.150 nan 0.000 0.487 294 L N -1.986 119.239 121.223 0.004 0.000 1.981 294 L HA -0.306 4.029 4.340 -0.009 0.000 0.237 294 L C 2.466 179.349 176.870 0.022 0.000 1.095 294 L CA 1.948 56.802 54.840 0.023 0.000 0.820 294 L CB -0.840 41.248 42.059 0.049 0.000 0.914 294 L HN 0.497 nan 8.230 nan 0.000 0.442 295 L N -0.475 120.772 121.223 0.039 0.000 2.085 295 L HA -0.312 4.022 4.340 -0.009 0.000 0.218 295 L C 2.425 179.298 176.870 0.006 0.000 1.080 295 L CA 2.339 57.197 54.840 0.029 0.000 0.776 295 L CB -0.864 41.228 42.059 0.055 0.000 0.891 295 L HN 0.408 nan 8.230 nan 0.000 0.437 296 A N -2.356 120.472 122.820 0.013 0.000 2.021 296 A HA 0.030 4.345 4.320 -0.009 0.000 0.216 296 A C 2.098 179.692 177.584 0.016 0.000 1.163 296 A CA 0.822 52.866 52.037 0.013 0.000 0.676 296 A CB -0.357 18.654 19.000 0.018 0.000 0.818 296 A HN 0.353 nan 8.150 nan 0.000 0.453 297 L N -0.409 120.824 121.223 0.016 0.000 1.938 297 L HA -0.135 4.199 4.340 -0.009 0.000 0.212 297 L C 2.498 179.362 176.870 -0.009 0.000 1.085 297 L CA 1.888 56.745 54.840 0.029 0.000 0.760 297 L CB -0.817 41.257 42.059 0.025 0.000 0.888 297 L HN 0.247 nan 8.230 nan 0.000 0.433 298 V N -0.146 119.745 119.914 -0.038 0.000 2.256 298 V HA -0.426 3.689 4.120 -0.009 0.000 0.256 298 V C 2.184 178.142 176.094 -0.226 0.000 1.060 298 V CA 2.661 64.888 62.300 -0.121 0.000 1.081 298 V CB -1.139 30.641 31.823 -0.072 0.000 0.709 298 V HN 0.420 nan 8.190 nan 0.000 0.471 299 L N -0.588 120.535 121.223 -0.166 0.000 2.418 299 L HA 0.091 4.425 4.340 -0.009 0.000 0.218 299 L C 1.399 178.246 176.870 -0.038 0.000 1.125 299 L CA 0.458 55.202 54.840 -0.160 0.000 0.835 299 L CB -0.422 41.595 42.059 -0.070 0.000 0.953 299 L HN 0.425 nan 8.230 nan 0.000 0.454 300 N N -0.214 118.523 118.700 0.061 0.000 2.448 300 N HA 0.124 4.859 4.740 -0.009 0.000 0.274 300 N C 0.680 176.418 175.510 0.379 0.000 1.239 300 N CA -0.281 52.859 53.050 0.150 0.000 0.982 300 N CB 1.260 39.797 38.487 0.083 0.000 1.199 300 N HN 0.016 nan 8.380 nan 0.000 0.576 301 R N -0.064 120.584 120.500 0.247 0.000 2.316 301 R HA 0.049 4.383 4.340 -0.009 0.000 0.201 301 R C -0.825 175.480 176.300 0.008 0.000 0.888 301 R CA 0.457 56.613 56.100 0.094 0.000 1.041 301 R CB 0.271 30.515 30.300 -0.093 0.000 1.115 301 R HN 0.682 nan 8.270 nan 0.000 0.559 302 D N -0.086 120.337 120.400 0.037 0.000 2.752 302 D HA 0.362 4.996 4.640 -0.009 0.000 0.313 302 D C -0.753 175.562 176.300 0.026 0.000 1.225 302 D CA -0.738 53.271 54.000 0.015 0.000 0.976 302 D CB 1.312 42.106 40.800 -0.010 0.000 1.443 302 D HN 0.089 nan 8.370 nan 0.000 0.515 303 L N -1.585 119.647 121.223 0.015 0.000 2.540 303 L HA 0.719 5.054 4.340 -0.009 0.000 0.256 303 L C -1.262 175.613 176.870 0.008 0.000 1.001 303 L CA -1.231 53.617 54.840 0.014 0.000 0.843 303 L CB 2.292 44.362 42.059 0.018 0.000 1.436 303 L HN 0.538 nan 8.230 nan 0.000 0.410 304 V N 2.447 122.366 119.914 0.008 0.000 2.615 304 V HA 0.335 4.450 4.120 -0.009 0.000 0.308 304 V C 0.559 176.657 176.094 0.006 0.000 1.257 304 V CA -0.212 62.092 62.300 0.006 0.000 1.454 304 V CB -0.437 31.389 31.823 0.005 0.000 1.537 304 V HN 0.822 nan 8.190 nan 0.000 0.566 305 L N 0.000 121.227 121.223 0.007 0.000 2.949 305 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 305 L CA 0.000 54.844 54.840 0.007 0.000 0.813 305 L CB 0.000 42.063 42.059 0.007 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502