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 3d7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 1 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 2 N N 2.380 121.095 118.700 0.024 0.000 2.489 2 N HA 0.671 5.410 4.740 -0.001 0.000 0.284 2 N C -1.591 173.965 175.510 0.077 0.000 1.158 2 N CA -1.699 51.382 53.050 0.052 0.000 0.965 2 N CB 0.746 39.270 38.487 0.062 0.000 1.195 2 N HN 0.201 nan 8.380 nan 0.000 0.506 3 P HA -0.133 nan 4.420 nan 0.000 0.227 3 P C 0.329 177.664 177.300 0.060 0.000 1.145 3 P CA 1.211 64.343 63.100 0.053 0.000 0.769 3 P CB 0.162 31.886 31.700 0.039 0.000 0.769 4 L N -3.621 117.647 121.223 0.076 0.000 2.966 4 L HA 0.224 4.563 4.340 -0.001 0.000 0.262 4 L C 0.713 177.618 176.870 0.059 0.000 1.165 4 L CA -0.751 54.123 54.840 0.056 0.000 0.978 4 L CB -0.217 41.871 42.059 0.048 0.000 1.337 4 L HN -0.149 nan 8.230 nan 0.000 0.563 5 Y N 3.145 123.440 120.300 -0.009 0.000 2.745 5 Y HA -0.071 4.478 4.550 -0.001 0.000 0.335 5 Y C 0.974 176.852 175.900 -0.036 0.000 1.212 5 Y CA 0.365 58.456 58.100 -0.015 0.000 1.535 5 Y CB 0.221 38.675 38.460 -0.009 0.000 1.220 5 Y HN 0.187 nan 8.280 nan 0.000 0.531 6 Q N 1.822 121.235 119.800 -0.645 0.000 2.374 6 Q HA -0.244 4.095 4.340 -0.001 0.000 0.218 6 Q C -0.494 175.291 176.000 -0.358 0.000 0.691 6 Q CA 1.176 56.639 55.803 -0.568 0.000 1.340 6 Q CB -1.097 27.270 28.738 -0.618 0.000 1.498 6 Q HN 0.746 nan 8.270 nan 0.000 0.739 7 K N 0.748 121.006 120.400 -0.238 0.000 2.090 7 K HA 0.358 4.677 4.320 -0.001 0.000 0.250 7 K C 0.391 176.852 176.600 -0.231 0.000 1.004 7 K CA -0.559 55.607 56.287 -0.202 0.000 0.919 7 K CB 0.702 33.167 32.500 -0.059 0.000 1.045 7 K HN 0.133 nan 8.250 nan 0.000 0.471 8 H N 0.776 119.833 119.070 -0.022 0.000 2.508 8 H HA 0.280 4.835 4.556 -0.001 0.000 0.358 8 H C -0.047 175.284 175.328 0.005 0.000 1.212 8 H CA -0.248 55.792 56.048 -0.013 0.000 1.356 8 H CB 1.008 30.762 29.762 -0.015 0.000 1.525 8 H HN 0.213 nan 8.280 nan 0.000 0.578 9 I N 3.263 123.928 120.570 0.158 0.000 2.595 9 I HA 0.018 4.187 4.170 -0.001 0.000 0.275 9 I C 0.275 176.448 176.117 0.093 0.000 1.092 9 I CA -0.068 61.296 61.300 0.106 0.000 1.145 9 I CB 0.279 38.340 38.000 0.102 0.000 1.276 9 I HN 0.413 nan 8.210 nan 0.000 0.497 10 I N 2.106 122.721 120.570 0.074 0.000 3.136 10 I HA 0.157 4.326 4.170 -0.001 0.000 0.262 10 I C 1.214 177.365 176.117 0.056 0.000 1.132 10 I CA 0.863 62.194 61.300 0.053 0.000 1.450 10 I CB -0.005 38.006 38.000 0.019 0.000 1.315 10 I HN 0.346 nan 8.210 nan 0.000 0.460 11 S N -0.232 115.498 115.700 0.049 0.000 2.549 11 S HA 0.371 4.840 4.470 -0.001 0.000 0.297 11 S C 0.903 175.537 174.600 0.058 0.000 1.115 11 S CA -0.472 57.758 58.200 0.051 0.000 1.059 11 S CB 0.863 64.083 63.200 0.034 0.000 1.046 11 S HN 0.116 nan 8.310 nan 0.000 0.506 12 I N 3.903 124.513 120.570 0.066 0.000 2.493 12 I HA -0.060 4.109 4.170 -0.001 0.000 0.254 12 I C 1.862 178.017 176.117 0.063 0.000 1.160 12 I CA 1.118 62.461 61.300 0.071 0.000 1.445 12 I CB -0.502 37.548 38.000 0.083 0.000 1.086 12 I HN 0.614 nan 8.210 nan 0.000 0.433 13 N N 0.818 119.549 118.700 0.052 0.000 2.058 13 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 13 N C 1.083 176.612 175.510 0.033 0.000 1.037 13 N CA 1.461 54.535 53.050 0.039 0.000 0.848 13 N CB -0.621 37.882 38.487 0.025 0.000 1.021 13 N HN 0.292 nan 8.380 nan 0.000 0.422 14 D N 1.101 121.520 120.400 0.032 0.000 2.436 14 D HA -0.073 4.566 4.640 -0.001 0.000 0.233 14 D C 0.036 176.357 176.300 0.035 0.000 1.028 14 D CA 0.520 54.538 54.000 0.030 0.000 0.988 14 D CB -0.448 40.373 40.800 0.035 0.000 0.864 14 D HN 0.356 nan 8.370 nan 0.000 0.520 15 L N 0.393 121.640 121.223 0.039 0.000 2.305 15 L HA 0.263 4.602 4.340 -0.001 0.000 0.284 15 L C 0.723 177.610 176.870 0.029 0.000 1.013 15 L CA -0.907 53.958 54.840 0.042 0.000 0.819 15 L CB 1.710 43.804 42.059 0.059 0.000 1.227 15 L HN -0.197 nan 8.230 nan 0.000 0.417 16 S N 2.463 118.175 115.700 0.020 0.000 2.593 16 S HA 0.228 4.698 4.470 -0.001 0.000 0.269 16 S C 1.173 175.766 174.600 -0.011 0.000 1.334 16 S CA -0.540 57.660 58.200 -0.001 0.000 1.015 16 S CB 1.576 64.776 63.200 0.000 0.000 0.912 16 S HN 0.719 nan 8.310 nan 0.000 0.541 17 R N 1.411 121.874 120.500 -0.062 0.000 2.094 17 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 17 R C 1.328 177.594 176.300 -0.056 0.000 1.137 17 R CA 2.632 58.649 56.100 -0.139 0.000 0.943 17 R CB -1.494 28.668 30.300 -0.230 0.000 0.850 17 R HN 0.901 nan 8.270 nan 0.000 0.433 18 D N 0.406 120.787 120.400 -0.032 0.000 2.182 18 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 18 D C 1.513 177.834 176.300 0.035 0.000 0.986 18 D CA 1.311 55.315 54.000 0.006 0.000 0.847 18 D CB -0.123 40.678 40.800 0.002 0.000 0.942 18 D HN 0.302 nan 8.370 nan 0.000 0.467 19 D N 0.367 120.788 120.400 0.035 0.000 2.081 19 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 19 D C 2.357 178.702 176.300 0.075 0.000 0.986 19 D CA 0.616 54.646 54.000 0.051 0.000 0.837 19 D CB -0.518 40.310 40.800 0.046 0.000 0.985 19 D HN 0.189 nan 8.370 nan 0.000 0.448 20 L N 0.831 122.112 121.223 0.096 0.000 2.085 20 L HA -0.299 4.040 4.340 -0.001 0.000 0.218 20 L C 2.062 179.020 176.870 0.146 0.000 1.080 20 L CA 1.496 56.419 54.840 0.139 0.000 0.776 20 L CB -0.786 41.399 42.059 0.211 0.000 0.891 20 L HN 0.098 nan 8.230 nan 0.000 0.437 21 N N -0.346 118.440 118.700 0.144 0.000 2.069 21 N HA -0.234 4.505 4.740 -0.001 0.000 0.191 21 N C 1.760 177.332 175.510 0.102 0.000 1.031 21 N CA 1.176 54.306 53.050 0.134 0.000 0.852 21 N CB -0.194 38.359 38.487 0.111 0.000 1.018 21 N HN 0.160 nan 8.380 nan 0.000 0.423 22 L N 1.063 122.334 121.223 0.081 0.000 1.989 22 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 22 L C 1.947 178.857 176.870 0.066 0.000 1.071 22 L CA 1.456 56.336 54.840 0.066 0.000 0.749 22 L CB -0.647 41.444 42.059 0.055 0.000 0.890 22 L HN -0.006 nan 8.230 nan 0.000 0.431 23 V N 0.003 119.958 119.914 0.068 0.000 2.252 23 V HA -0.365 3.755 4.120 -0.001 0.000 0.249 23 V C 2.608 178.733 176.094 0.052 0.000 1.056 23 V CA 2.279 64.611 62.300 0.053 0.000 1.022 23 V CB -0.845 31.010 31.823 0.054 0.000 0.641 23 V HN 0.472 nan 8.190 nan 0.000 0.445 24 L N 0.022 121.307 121.223 0.103 0.000 1.970 24 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 24 L C 2.887 179.857 176.870 0.167 0.000 1.071 24 L CA 1.882 56.828 54.840 0.176 0.000 0.751 24 L CB -1.263 40.942 42.059 0.243 0.000 0.889 24 L HN 0.387 nan 8.230 nan 0.000 0.432 25 A N 0.222 123.119 122.820 0.128 0.000 1.881 25 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 25 A C 2.342 179.969 177.584 0.072 0.000 1.215 25 A CA 2.964 55.061 52.037 0.100 0.000 0.648 25 A CB -1.308 17.735 19.000 0.071 0.000 0.832 25 A HN 0.464 nan 8.150 nan 0.000 0.455 26 T N 0.310 114.892 114.554 0.048 0.000 2.531 26 T HA -0.270 4.079 4.350 -0.001 0.000 0.261 26 T C 2.177 176.872 174.700 -0.008 0.000 1.141 26 T CA 2.906 65.020 62.100 0.023 0.000 1.176 26 T CB -0.935 67.945 68.868 0.021 0.000 0.863 26 T HN 0.836 nan 8.240 nan 0.000 0.424 27 A N 1.426 124.210 122.820 -0.060 0.000 1.927 27 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 27 A C 2.637 180.098 177.584 -0.205 0.000 1.185 27 A CA 2.555 54.462 52.037 -0.217 0.000 0.639 27 A CB -1.239 17.422 19.000 -0.566 0.000 0.820 27 A HN 0.626 nan 8.150 nan 0.000 0.451 28 A N -0.907 121.937 122.820 0.040 0.000 1.929 28 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 28 A C 2.101 179.680 177.584 -0.009 0.000 1.176 28 A CA 1.840 53.963 52.037 0.143 0.000 0.628 28 A CB -0.406 18.744 19.000 0.250 0.000 0.816 28 A HN 0.535 nan 8.150 nan 0.000 0.444 29 K N -0.506 119.896 120.400 0.003 0.000 2.209 29 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 29 K C 1.466 178.052 176.600 -0.024 0.000 1.048 29 K CA 1.031 57.315 56.287 -0.005 0.000 0.940 29 K CB -0.226 32.281 32.500 0.012 0.000 0.729 29 K HN 0.502 nan 8.250 nan 0.000 0.451 30 L N -0.118 121.080 121.223 -0.042 0.000 2.446 30 L HA 0.013 4.352 4.340 -0.001 0.000 0.219 30 L C 2.207 179.025 176.870 -0.085 0.000 1.116 30 L CA 0.440 55.274 54.840 -0.011 0.000 0.844 30 L CB -0.002 42.092 42.059 0.058 0.000 0.970 30 L HN 0.072 nan 8.230 nan 0.000 0.457 31 K N 0.317 120.543 120.400 -0.290 0.000 2.305 31 K HA 0.012 4.331 4.320 -0.001 0.000 0.199 31 K C 1.935 178.419 176.600 -0.194 0.000 1.047 31 K CA 0.858 56.829 56.287 -0.526 0.000 0.976 31 K CB 0.248 32.252 32.500 -0.827 0.000 0.765 31 K HN 0.234 nan 8.250 nan 0.000 0.474 32 A N 1.066 123.823 122.820 -0.104 0.000 1.862 32 A HA 0.034 4.354 4.320 -0.001 0.000 0.211 32 A C 0.218 177.792 177.584 -0.016 0.000 1.220 32 A CA 0.736 52.746 52.037 -0.044 0.000 0.616 32 A CB -0.066 18.918 19.000 -0.028 0.000 0.878 32 A HN 0.330 nan 8.150 nan 0.000 0.453 33 N N 0.576 119.270 118.700 -0.010 0.000 2.976 33 N HA 0.409 5.149 4.740 -0.001 0.000 0.255 33 N C -3.115 172.407 175.510 0.019 0.000 1.312 33 N CA -1.222 51.832 53.050 0.007 0.000 0.897 33 N CB 0.718 39.209 38.487 0.007 0.000 1.184 33 N HN 0.132 nan 8.380 nan 0.000 0.497 34 P HA -0.025 nan 4.420 nan 0.000 0.264 34 P C -0.554 176.774 177.300 0.047 0.000 1.193 34 P CA 0.258 63.393 63.100 0.059 0.000 0.763 34 P CB 0.512 32.261 31.700 0.081 0.000 0.810 35 Q N 4.752 124.581 119.800 0.048 0.000 2.721 35 Q HA 0.184 4.523 4.340 -0.001 0.000 0.257 35 Q C -1.884 174.135 176.000 0.033 0.000 1.070 35 Q CA -1.645 54.179 55.803 0.035 0.000 0.910 35 Q CB 0.896 29.651 28.738 0.029 0.000 1.163 35 Q HN 0.364 nan 8.270 nan 0.000 0.501 36 P HA -0.187 nan 4.420 nan 0.000 0.222 36 P C 0.453 177.761 177.300 0.012 0.000 1.142 36 P CA 1.339 64.457 63.100 0.030 0.000 0.788 36 P CB 0.377 32.096 31.700 0.031 0.000 0.767 37 E N -2.343 117.856 120.200 -0.002 0.000 2.583 37 E HA 0.114 4.463 4.350 -0.001 0.000 0.213 37 E C 1.420 178.001 176.600 -0.031 0.000 0.989 37 E CA -0.303 56.078 56.400 -0.032 0.000 0.991 37 E CB -0.285 29.387 29.700 -0.047 0.000 1.040 37 E HN 0.155 nan 8.360 nan 0.000 0.481 38 L N 0.686 121.907 121.223 -0.004 0.000 1.997 38 L HA -0.161 4.178 4.340 -0.001 0.000 0.216 38 L C 1.702 178.574 176.870 0.004 0.000 1.074 38 L CA 1.811 56.655 54.840 0.006 0.000 0.763 38 L CB -0.214 41.859 42.059 0.023 0.000 0.890 38 L HN 0.133 nan 8.230 nan 0.000 0.434 39 L N -0.474 120.752 121.223 0.004 0.000 2.912 39 L HA 0.124 4.463 4.340 -0.001 0.000 0.240 39 L C 0.362 177.224 176.870 -0.013 0.000 1.262 39 L CA -0.497 54.347 54.840 0.007 0.000 1.058 39 L CB -0.313 41.756 42.059 0.017 0.000 1.383 39 L HN 0.035 nan 8.230 nan 0.000 0.512 40 K N 0.442 120.803 120.400 -0.065 0.000 2.436 40 K HA -0.018 4.302 4.320 -0.001 0.000 0.275 40 K C 0.577 177.102 176.600 -0.124 0.000 0.999 40 K CA 0.582 56.774 56.287 -0.158 0.000 0.980 40 K CB -0.115 32.183 32.500 -0.337 0.000 0.919 40 K HN 0.285 nan 8.250 nan 0.000 0.484 41 H N 0.598 119.684 119.070 0.028 0.000 2.861 41 H HA -0.177 4.378 4.556 -0.002 0.000 0.289 41 H C -0.608 174.738 175.328 0.029 0.000 1.176 41 H CA 0.585 56.650 56.048 0.028 0.000 1.146 41 H CB -0.575 29.204 29.762 0.029 0.000 1.330 41 H HN 0.315 nan 8.280 nan 0.000 0.379 42 K N 1.094 121.564 120.400 0.116 0.000 2.207 42 K HA 0.594 4.914 4.320 -0.001 0.000 0.255 42 K C -0.227 176.408 176.600 0.058 0.000 0.941 42 K CA -0.796 55.538 56.287 0.077 0.000 0.825 42 K CB 2.862 35.392 32.500 0.050 0.000 1.119 42 K HN -0.054 nan 8.250 nan 0.000 0.430 43 V N 4.660 124.607 119.914 0.055 0.000 2.448 43 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 43 V C -0.278 175.837 176.094 0.036 0.000 1.025 43 V CA -0.888 61.441 62.300 0.047 0.000 0.859 43 V CB 1.561 33.426 31.823 0.070 0.000 0.988 43 V HN 0.520 nan 8.190 nan 0.000 0.431 44 I N 3.390 123.967 120.570 0.011 0.000 2.648 44 I HA 0.691 4.860 4.170 -0.001 0.000 0.304 44 I C 0.412 176.533 176.117 0.006 0.000 1.009 44 I CA -1.085 60.214 61.300 -0.002 0.000 1.114 44 I CB 1.760 39.740 38.000 -0.032 0.000 1.293 44 I HN 0.633 nan 8.210 nan 0.000 0.449 45 A N 3.000 125.819 122.820 -0.000 0.000 2.322 45 A HA 0.415 4.734 4.320 -0.001 0.000 0.327 45 A C 0.192 177.742 177.584 -0.057 0.000 1.394 45 A CA -0.370 51.675 52.037 0.013 0.000 0.921 45 A CB 0.289 19.317 19.000 0.046 0.000 1.153 45 A HN 0.660 nan 8.150 nan 0.000 0.523 46 S N 2.388 118.052 115.700 -0.060 0.000 2.494 46 S HA 0.275 4.745 4.470 -0.001 0.000 0.312 46 S C -0.178 174.326 174.600 -0.161 0.000 1.121 46 S CA -0.354 57.796 58.200 -0.082 0.000 1.068 46 S CB -1.052 62.143 63.200 -0.008 0.000 1.141 46 S HN 0.675 nan 8.310 nan 0.000 0.527 47 C N 6.259 125.383 119.300 -0.294 0.000 2.239 47 C HA 0.470 4.929 4.460 -0.001 0.000 0.325 47 C C -0.050 174.489 174.990 -0.751 0.000 1.231 47 C CA -0.756 57.815 59.018 -0.745 0.000 1.652 47 C CB -1.336 26.100 27.740 -0.505 0.000 2.284 47 C HN 0.854 nan 8.230 nan 0.000 0.499 48 F N 3.532 122.832 119.950 -1.083 0.000 2.461 48 F HA 0.337 4.862 4.527 -0.004 0.000 0.321 48 F C 0.996 176.598 175.800 -0.329 0.000 1.203 48 F CA -0.970 56.729 58.000 -0.501 0.000 1.238 48 F CB -0.267 38.537 39.000 -0.327 0.000 1.528 48 F HN 0.596 nan 8.300 nan 0.000 0.554 49 F N -0.326 119.556 119.950 -0.113 0.000 2.147 49 F HA -0.207 4.318 4.527 -0.004 0.000 0.301 49 F C 1.680 177.431 175.800 -0.081 0.000 1.084 49 F CA 1.242 59.241 58.000 -0.003 0.000 1.268 49 F CB -0.110 38.829 39.000 -0.102 0.000 1.009 49 F HN 0.137 nan 8.300 nan 0.000 0.486 50 E N 1.275 121.525 120.200 0.084 0.000 2.028 50 E HA 0.414 4.763 4.350 -0.001 0.000 0.266 50 E C -0.477 176.238 176.600 0.191 0.000 0.962 50 E CA -0.617 55.819 56.400 0.060 0.000 0.784 50 E CB 0.837 30.541 29.700 0.006 0.000 1.114 50 E HN 0.111 nan 8.360 nan 0.000 0.414 51 A N 3.335 126.266 122.820 0.186 0.000 2.584 51 A HA 0.036 4.355 4.320 -0.001 0.000 0.239 51 A C 0.273 177.983 177.584 0.211 0.000 1.043 51 A CA 0.737 52.895 52.037 0.202 0.000 0.756 51 A CB 0.266 19.317 19.000 0.086 0.000 0.963 51 A HN 0.399 nan 8.150 nan 0.000 0.511 52 S N 1.871 117.679 115.700 0.182 0.000 2.333 52 S HA 0.301 4.770 4.470 -0.001 0.000 0.208 52 S C 0.932 175.470 174.600 -0.102 0.000 0.911 52 S CA 0.055 58.333 58.200 0.130 0.000 1.075 52 S CB -0.195 63.207 63.200 0.337 0.000 1.293 52 S HN 0.858 nan 8.310 nan 0.000 0.396 53 T N 4.766 119.242 114.554 -0.131 0.000 2.570 53 T HA -0.242 4.107 4.350 -0.001 0.000 0.266 53 T C 1.953 176.588 174.700 -0.109 0.000 1.071 53 T CA 2.005 64.001 62.100 -0.172 0.000 1.172 53 T CB -0.371 68.440 68.868 -0.096 0.000 0.864 53 T HN 0.737 nan 8.240 nan 0.000 0.421 54 R N 1.227 121.717 120.500 -0.018 0.000 2.206 54 R HA -0.210 4.129 4.340 -0.001 0.000 0.240 54 R C 2.882 179.228 176.300 0.076 0.000 1.117 54 R CA 2.220 58.340 56.100 0.033 0.000 0.915 54 R CB -1.791 28.547 30.300 0.064 0.000 0.888 54 R HN 0.656 nan 8.270 nan 0.000 0.432 55 T N -1.233 113.419 114.554 0.164 0.000 2.929 55 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 55 T C 1.930 176.849 174.700 0.365 0.000 1.085 55 T CA 1.295 63.581 62.100 0.311 0.000 1.125 55 T CB -0.130 69.025 68.868 0.479 0.000 0.874 55 T HN 0.303 nan 8.240 nan 0.000 0.494 56 R N 0.499 121.036 120.500 0.062 0.000 2.062 56 R HA 0.159 4.499 4.340 -0.001 0.000 0.229 56 R C 2.498 178.807 176.300 0.015 0.000 1.128 56 R CA 0.939 56.936 56.100 -0.171 0.000 0.960 56 R CB -0.374 29.419 30.300 -0.845 0.000 0.855 56 R HN 0.415 nan 8.270 nan 0.000 0.432 57 L N -0.099 121.112 121.223 -0.020 0.000 1.994 57 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 57 L C 2.664 179.569 176.870 0.059 0.000 1.071 57 L CA 1.442 56.291 54.840 0.013 0.000 0.745 57 L CB -0.711 41.339 42.059 -0.014 0.000 0.892 57 L HN 0.277 nan 8.230 nan 0.000 0.431 58 S N -0.288 115.446 115.700 0.057 0.000 2.369 58 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 58 S C 1.962 176.585 174.600 0.037 0.000 1.043 58 S CA 1.621 59.829 58.200 0.014 0.000 1.074 58 S CB -0.339 62.859 63.200 -0.004 0.000 0.962 58 S HN 0.266 nan 8.310 nan 0.000 0.433 59 F N 1.867 121.850 119.950 0.055 0.000 2.046 59 F HA -0.045 4.481 4.527 -0.002 0.000 0.297 59 F C 2.493 178.319 175.800 0.044 0.000 1.123 59 F CA 1.975 60.014 58.000 0.064 0.000 1.199 59 F CB -0.934 38.148 39.000 0.137 0.000 0.972 59 F HN 0.336 nan 8.300 nan 0.000 0.474 60 E N -1.093 119.300 120.200 0.322 0.000 2.085 60 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 60 E C 2.090 178.822 176.600 0.220 0.000 0.994 60 E CA 1.927 58.452 56.400 0.208 0.000 0.801 60 E CB -0.356 29.449 29.700 0.175 0.000 0.743 60 E HN 0.356 nan 8.360 nan 0.000 0.453 61 T N 0.693 115.347 114.554 0.167 0.000 2.652 61 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 61 T C 1.765 176.515 174.700 0.085 0.000 1.039 61 T CA 1.530 63.705 62.100 0.125 0.000 1.153 61 T CB -0.342 68.542 68.868 0.027 0.000 0.863 61 T HN 0.221 nan 8.240 nan 0.000 0.428 62 S N 0.326 116.044 115.700 0.030 0.000 3.110 62 S HA 0.191 4.661 4.470 -0.001 0.000 0.253 62 S C 1.081 175.723 174.600 0.070 0.000 1.074 62 S CA 0.127 58.320 58.200 -0.012 0.000 1.201 62 S CB -0.720 62.411 63.200 -0.115 0.000 0.889 62 S HN 0.411 nan 8.310 nan 0.000 0.490 63 M N -1.073 118.569 119.600 0.069 0.000 2.049 63 M HA 0.212 4.691 4.480 -0.001 0.000 0.223 63 M C 1.342 177.579 176.300 -0.104 0.000 1.356 63 M CA 0.213 55.509 55.300 -0.006 0.000 1.017 63 M CB 0.127 32.697 32.600 -0.050 0.000 1.639 63 M HN 0.412 nan 8.290 nan 0.000 0.583 64 H N 0.262 119.358 119.070 0.044 0.000 2.403 64 H HA 0.138 4.693 4.556 -0.002 0.000 0.298 64 H C 1.624 176.969 175.328 0.027 0.000 1.059 64 H CA 1.059 57.127 56.048 0.033 0.000 1.363 64 H CB 0.214 29.990 29.762 0.024 0.000 1.410 64 H HN 0.015 nan 8.280 nan 0.000 0.528 65 R N 0.635 121.211 120.500 0.126 0.000 2.417 65 R HA -0.056 4.283 4.340 -0.001 0.000 0.220 65 R C 0.504 176.842 176.300 0.062 0.000 1.128 65 R CA 0.696 56.845 56.100 0.082 0.000 1.048 65 R CB -0.250 30.085 30.300 0.059 0.000 0.835 65 R HN 0.419 nan 8.270 nan 0.000 0.483 66 L N -0.888 120.363 121.223 0.046 0.000 3.122 66 L HA 0.236 4.575 4.340 -0.001 0.000 0.274 66 L C 0.858 177.737 176.870 0.015 0.000 1.222 66 L CA 0.043 54.901 54.840 0.030 0.000 1.028 66 L CB 0.633 42.709 42.059 0.028 0.000 1.386 66 L HN 0.233 nan 8.230 nan 0.000 0.578 67 G N 0.986 109.802 108.800 0.026 0.000 2.166 67 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 67 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 67 G C 0.446 175.350 174.900 0.007 0.000 0.986 67 G CA 0.402 45.515 45.100 0.022 0.000 0.683 67 G HN 0.529 nan 8.290 nan 0.000 0.527 68 A N -0.192 122.613 122.820 -0.026 0.000 2.340 68 A HA 0.766 5.086 4.320 -0.001 0.000 0.268 68 A C 0.722 178.245 177.584 -0.101 0.000 1.100 68 A CA 0.665 52.675 52.037 -0.046 0.000 0.803 68 A CB 0.707 19.674 19.000 -0.056 0.000 1.043 68 A HN 0.975 nan 8.150 nan 0.000 0.488 69 S N 0.138 115.816 115.700 -0.037 0.000 2.585 69 S HA 0.552 5.021 4.470 -0.001 0.000 0.277 69 S C -0.104 174.462 174.600 -0.056 0.000 1.241 69 S CA -0.578 57.613 58.200 -0.016 0.000 1.041 69 S CB 1.374 64.605 63.200 0.052 0.000 0.987 69 S HN 0.571 nan 8.310 nan 0.000 0.512 70 V N 2.410 122.305 119.914 -0.031 0.000 2.769 70 V HA 0.837 4.956 4.120 -0.001 0.000 0.312 70 V C -0.379 175.751 176.094 0.060 0.000 1.058 70 V CA -0.692 61.602 62.300 -0.011 0.000 0.952 70 V CB 1.686 33.501 31.823 -0.012 0.000 1.019 70 V HN 0.819 nan 8.190 nan 0.000 0.445 71 V N 0.057 120.007 119.914 0.059 0.000 2.924 71 V HA 1.084 5.203 4.120 -0.001 0.000 0.300 71 V C -0.366 175.787 176.094 0.098 0.000 1.227 71 V CA 0.376 62.728 62.300 0.086 0.000 0.954 71 V CB 1.205 33.088 31.823 0.100 0.000 1.055 71 V HN 1.445 nan 8.190 nan 0.000 0.429 72 G N 2.724 111.601 108.800 0.128 0.000 2.393 72 G HA2 0.824 4.784 3.960 -0.001 0.000 0.264 72 G HA3 0.824 4.784 3.960 -0.001 0.000 0.264 72 G C -1.465 173.596 174.900 0.269 0.000 1.221 72 G CA 0.116 45.309 45.100 0.156 0.000 0.912 72 G HN 2.271 nan 8.290 nan 0.000 0.483 73 F N -1.588 118.346 119.950 -0.027 0.000 2.708 73 F HA 0.841 5.365 4.527 -0.005 0.000 0.309 73 F C -0.501 175.292 175.800 -0.012 0.000 1.120 73 F CA -0.835 57.141 58.000 -0.040 0.000 0.978 73 F CB 1.250 40.208 39.000 -0.070 0.000 1.283 73 F HN 0.685 nan 8.300 nan 0.000 0.439 74 S N 0.603 116.316 115.700 0.022 0.000 2.758 74 S HA 0.593 5.062 4.470 -0.001 0.000 0.292 74 S C -0.807 173.867 174.600 0.123 0.000 1.131 74 S CA 0.253 58.453 58.200 -0.001 0.000 0.997 74 S CB 1.069 64.219 63.200 -0.084 0.000 1.111 74 S HN 1.130 nan 8.310 nan 0.000 0.552 75 D N 0.507 120.973 120.400 0.110 0.000 7.519 75 D HA -0.208 4.431 4.640 -0.001 0.000 0.308 75 D C -0.528 175.871 176.300 0.164 0.000 2.550 75 D CA 1.096 55.165 54.000 0.114 0.000 1.610 75 D CB -0.230 40.613 40.800 0.071 0.000 1.103 75 D HN 0.392 nan 8.370 nan 0.000 1.127 76 S N 0.164 115.936 115.700 0.121 0.000 2.488 76 S HA 0.551 5.020 4.470 -0.001 0.000 0.278 76 S C 0.441 175.088 174.600 0.079 0.000 1.259 76 S CA 0.470 58.741 58.200 0.118 0.000 1.061 76 S CB 0.314 63.560 63.200 0.077 0.000 0.910 76 S HN 0.622 nan 8.310 nan 0.000 0.491 77 A N 4.819 127.669 122.820 0.049 0.000 3.078 77 A HA 0.332 4.651 4.320 -0.001 0.000 0.206 77 A C 1.451 179.003 177.584 -0.052 0.000 1.967 77 A CA 0.319 52.342 52.037 -0.025 0.000 1.845 77 A CB -1.014 17.925 19.000 -0.102 0.000 1.345 77 A HN 0.784 nan 8.150 nan 0.000 0.393 78 N N -0.271 118.360 118.700 -0.115 0.000 2.405 78 N HA -0.124 4.615 4.740 -0.001 0.000 0.189 78 N C 0.746 176.232 175.510 -0.039 0.000 1.021 78 N CA 2.261 55.261 53.050 -0.084 0.000 0.891 78 N CB -0.207 38.206 38.487 -0.122 0.000 0.955 78 N HN 0.345 nan 8.380 nan 0.000 0.443 79 T N -0.909 113.636 114.554 -0.014 0.000 3.174 79 T HA 0.358 4.708 4.350 -0.001 0.000 0.269 79 T C -0.323 174.389 174.700 0.020 0.000 1.017 79 T CA 0.067 62.176 62.100 0.015 0.000 0.899 79 T CB -0.021 68.879 68.868 0.053 0.000 1.077 79 T HN 0.245 nan 8.240 nan 0.000 0.552 80 S N -0.162 115.546 115.700 0.012 0.000 3.999 80 S HA -0.109 4.360 4.470 -0.001 0.000 0.634 80 S C -0.075 174.538 174.600 0.022 0.000 1.784 80 S CA -0.396 57.812 58.200 0.013 0.000 2.337 80 S CB -1.128 62.079 63.200 0.011 0.000 0.319 80 S HN 0.350 nan 8.310 nan 0.000 1.400 81 L N 1.071 122.305 121.223 0.019 0.000 3.184 81 L HA 0.510 4.849 4.340 -0.001 0.000 0.283 81 L C 0.773 177.653 176.870 0.017 0.000 1.218 81 L CA 0.909 55.761 54.840 0.020 0.000 1.028 81 L CB 0.635 42.703 42.059 0.014 0.000 1.400 81 L HN 1.216 nan 8.230 nan 0.000 0.591 82 G N 0.714 109.524 108.800 0.017 0.000 2.398 82 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.221 82 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.221 82 G C -0.480 174.426 174.900 0.009 0.000 1.112 82 G CA 0.083 45.190 45.100 0.012 0.000 0.823 82 G HN 0.189 nan 8.290 nan 0.000 0.487 83 K N -0.479 119.927 120.400 0.010 0.000 1.911 83 K HA 0.492 4.811 4.320 -0.001 0.000 0.312 83 K C -0.535 176.069 176.600 0.006 0.000 0.948 83 K CA -0.461 55.830 56.287 0.006 0.000 0.568 83 K CB 0.569 33.072 32.500 0.004 0.000 3.466 83 K HN 0.146 nan 8.250 nan 0.000 1.230 84 K N -0.483 119.919 120.400 0.004 0.000 2.138 84 K HA 0.430 4.749 4.320 -0.001 0.000 0.263 84 K C -0.092 176.509 176.600 0.002 0.000 0.965 84 K CA 0.191 56.478 56.287 0.001 0.000 0.868 84 K CB 1.573 34.072 32.500 -0.002 0.000 1.083 84 K HN 0.668 nan 8.250 nan 0.000 0.443 85 G N 2.294 111.095 108.800 0.001 0.000 3.159 85 G HA2 0.049 4.009 3.960 -0.001 0.000 0.185 85 G HA3 0.049 4.009 3.960 -0.001 0.000 0.185 85 G C -0.557 174.340 174.900 -0.005 0.000 1.523 85 G CA 0.377 45.478 45.100 0.001 0.000 0.752 85 G HN 0.750 nan 8.290 nan 0.000 0.964 86 E N 0.182 120.376 120.200 -0.008 0.000 3.086 86 E HA 0.104 4.453 4.350 -0.001 0.000 0.339 86 E C -0.494 176.083 176.600 -0.037 0.000 1.235 86 E CA 0.014 56.401 56.400 -0.023 0.000 1.377 86 E CB -0.914 28.773 29.700 -0.022 0.000 1.071 86 E HN 0.443 nan 8.360 nan 0.000 0.405 87 T N 0.810 115.323 114.554 -0.069 0.000 2.855 87 T HA 0.152 4.501 4.350 -0.001 0.000 0.322 87 T C 1.234 175.850 174.700 -0.140 0.000 1.088 87 T CA 0.102 62.135 62.100 -0.112 0.000 1.104 87 T CB 0.691 69.464 68.868 -0.159 0.000 0.996 87 T HN 0.543 nan 8.240 nan 0.000 0.549 88 L N 1.875 122.985 121.223 -0.189 0.000 2.156 88 L HA 0.212 4.551 4.340 -0.001 0.000 0.208 88 L C 2.638 179.322 176.870 -0.309 0.000 1.095 88 L CA 1.947 56.643 54.840 -0.239 0.000 0.770 88 L CB -1.663 40.188 42.059 -0.347 0.000 0.914 88 L HN 0.943 nan 8.230 nan 0.000 0.439 89 A N -0.159 122.381 122.820 -0.468 0.000 1.859 89 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 89 A C 2.042 179.269 177.584 -0.595 0.000 1.209 89 A CA 2.273 53.745 52.037 -0.941 0.000 0.639 89 A CB -1.175 17.187 19.000 -1.062 0.000 0.835 89 A HN 0.525 nan 8.150 nan 0.000 0.450 90 D N -0.869 119.318 120.400 -0.354 0.000 2.182 90 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 90 D C 2.067 178.299 176.300 -0.114 0.000 0.986 90 D CA 1.787 55.673 54.000 -0.190 0.000 0.847 90 D CB -0.611 40.116 40.800 -0.121 0.000 0.942 90 D HN 0.512 nan 8.370 nan 0.000 0.467 91 T N 1.309 115.813 114.554 -0.083 0.000 2.701 91 T HA -0.079 4.270 4.350 -0.001 0.000 0.263 91 T C 2.029 176.733 174.700 0.007 0.000 1.040 91 T CA 0.431 62.540 62.100 0.015 0.000 1.147 91 T CB -0.014 68.951 68.868 0.162 0.000 0.865 91 T HN 0.071 nan 8.240 nan 0.000 0.426 92 I N 1.836 122.401 120.570 -0.009 0.000 2.264 92 I HA -0.131 4.039 4.170 -0.001 0.000 0.248 92 I C 2.632 178.733 176.117 -0.026 0.000 1.111 92 I CA 1.131 62.436 61.300 0.008 0.000 1.382 92 I CB -1.640 36.370 38.000 0.016 0.000 1.060 92 I HN 0.174 nan 8.210 nan 0.000 0.418 93 S N 0.739 116.407 115.700 -0.054 0.000 2.353 93 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 93 S C 2.266 176.831 174.600 -0.058 0.000 1.035 93 S CA 1.424 59.611 58.200 -0.021 0.000 1.025 93 S CB -0.310 62.872 63.200 -0.030 0.000 0.902 93 S HN 0.257 nan 8.310 nan 0.000 0.440 94 V N 1.981 121.848 119.914 -0.078 0.000 2.244 94 V HA -0.157 3.962 4.120 -0.001 0.000 0.244 94 V C 2.090 177.957 176.094 -0.379 0.000 1.042 94 V CA 1.680 63.914 62.300 -0.110 0.000 1.006 94 V CB -0.649 31.158 31.823 -0.027 0.000 0.641 94 V HN 0.439 nan 8.190 nan 0.000 0.446 95 I N 1.241 121.569 120.570 -0.402 0.000 2.163 95 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 95 I C 2.522 178.277 176.117 -0.604 0.000 1.085 95 I CA 1.910 62.790 61.300 -0.699 0.000 1.347 95 I CB -0.593 37.275 38.000 -0.220 0.000 1.044 95 I HN 0.467 nan 8.210 nan 0.000 0.408 96 S N -0.163 115.379 115.700 -0.263 0.000 2.584 96 S HA -0.139 4.330 4.470 -0.001 0.000 0.240 96 S C 1.782 176.294 174.600 -0.147 0.000 0.975 96 S CA 1.241 59.354 58.200 -0.145 0.000 0.949 96 S CB -1.142 62.038 63.200 -0.035 0.000 0.761 96 S HN 0.638 nan 8.310 nan 0.000 0.536 97 T N -1.512 112.893 114.554 -0.248 0.000 3.113 97 T HA 0.088 4.437 4.350 -0.001 0.000 0.256 97 T C 0.978 175.706 174.700 0.047 0.000 1.131 97 T CA 0.208 62.259 62.100 -0.082 0.000 1.074 97 T CB -0.660 68.203 68.868 -0.008 0.000 0.944 97 T HN 0.771 nan 8.240 nan 0.000 0.516 98 Y N 0.083 120.403 120.300 0.033 0.000 2.672 98 Y HA 0.659 5.208 4.550 -0.002 0.000 0.252 98 Y C -0.156 175.761 175.900 0.030 0.000 1.132 98 Y CA -1.622 56.495 58.100 0.028 0.000 1.228 98 Y CB -0.176 38.298 38.460 0.024 0.000 1.310 98 Y HN 0.165 nan 8.280 nan 0.000 0.549 99 V N -2.316 117.665 119.914 0.112 0.000 3.046 99 V HA 0.468 4.587 4.120 -0.001 0.000 0.316 99 V C -0.045 176.081 176.094 0.053 0.000 1.104 99 V CA -0.787 61.574 62.300 0.102 0.000 1.006 99 V CB 2.384 34.252 31.823 0.075 0.000 1.058 99 V HN 0.101 nan 8.190 nan 0.000 0.440 100 D N 1.121 121.549 120.400 0.047 0.000 2.340 100 D HA 0.528 5.167 4.640 -0.001 0.000 0.217 100 D C 0.409 176.712 176.300 0.005 0.000 1.081 100 D CA 1.153 55.169 54.000 0.027 0.000 0.842 100 D CB 1.359 42.181 40.800 0.037 0.000 0.934 100 D HN 0.945 nan 8.370 nan 0.000 0.511 101 A N 0.475 123.299 122.820 0.006 0.000 2.586 101 A HA 0.502 4.821 4.320 -0.001 0.000 0.296 101 A C -1.671 175.908 177.584 -0.009 0.000 1.040 101 A CA -0.654 51.379 52.037 -0.006 0.000 0.701 101 A CB 0.669 19.661 19.000 -0.013 0.000 1.277 101 A HN 0.038 nan 8.150 nan 0.000 0.413 102 I N 1.206 121.772 120.570 -0.008 0.000 2.465 102 I HA 0.578 4.747 4.170 -0.001 0.000 0.291 102 I C -0.892 175.182 176.117 -0.072 0.000 1.014 102 I CA -1.052 60.236 61.300 -0.020 0.000 1.093 102 I CB 2.158 40.172 38.000 0.023 0.000 1.267 102 I HN 0.352 nan 8.210 nan 0.000 0.431 103 V N 7.323 127.143 119.914 -0.157 0.000 2.419 103 V HA 0.466 4.585 4.120 -0.001 0.000 0.287 103 V C -0.254 175.674 176.094 -0.277 0.000 1.017 103 V CA -0.457 61.649 62.300 -0.323 0.000 0.844 103 V CB 1.503 32.933 31.823 -0.656 0.000 1.011 103 V HN 0.734 nan 8.190 nan 0.000 0.429 104 M N 4.301 123.782 119.600 -0.200 0.000 2.457 104 M HA 0.788 5.267 4.480 -0.001 0.000 0.300 104 M C -0.984 175.192 176.300 -0.206 0.000 1.141 104 M CA -0.740 54.471 55.300 -0.148 0.000 0.901 104 M CB 2.607 35.290 32.600 0.139 0.000 1.687 104 M HN 0.506 nan 8.290 nan 0.000 0.449 105 R N 1.930 122.204 120.500 -0.378 0.000 2.637 105 R HA 0.602 4.941 4.340 -0.001 0.000 0.291 105 R C -1.723 174.573 176.300 -0.006 0.000 0.963 105 R CA -0.367 55.539 56.100 -0.325 0.000 0.901 105 R CB 1.443 31.300 30.300 -0.737 0.000 1.160 105 R HN 0.950 nan 8.270 nan 0.000 0.457 106 H N 3.610 122.645 119.070 -0.058 0.000 3.016 106 H HA 0.302 4.859 4.556 0.002 0.000 0.362 106 H C -2.330 172.989 175.328 -0.015 0.000 1.233 106 H CA -1.883 54.165 56.048 -0.000 0.000 1.124 106 H CB 3.032 32.748 29.762 -0.076 0.000 1.850 106 H HN 0.453 nan 8.280 nan 0.000 0.549 107 P HA 0.066 nan 4.420 nan 0.000 0.251 107 P C -0.501 176.884 177.300 0.141 0.000 1.223 107 P CA 0.444 63.587 63.100 0.071 0.000 0.796 107 P CB 1.278 32.963 31.700 -0.026 0.000 1.068 108 Q N 0.436 120.407 119.800 0.285 0.000 2.333 108 Q HA 0.294 4.633 4.340 -0.001 0.000 0.267 108 Q C -0.689 175.327 176.000 0.026 0.000 1.012 108 Q CA -0.810 55.062 55.803 0.115 0.000 0.824 108 Q CB 1.468 30.264 28.738 0.096 0.000 1.290 108 Q HN -0.105 nan 8.270 nan 0.000 0.449 109 E N 0.845 121.051 120.200 0.010 0.000 2.493 109 E HA 0.225 4.574 4.350 -0.001 0.000 0.255 109 E C 0.841 177.412 176.600 -0.048 0.000 0.999 109 E CA 1.348 57.742 56.400 -0.010 0.000 0.934 109 E CB 0.097 29.797 29.700 0.000 0.000 0.940 109 E HN 0.873 nan 8.360 nan 0.000 0.473 110 G N 1.984 110.746 108.800 -0.063 0.000 2.163 110 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.213 110 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.213 110 G C 1.028 175.838 174.900 -0.150 0.000 0.991 110 G CA 0.342 45.390 45.100 -0.087 0.000 0.653 110 G HN 0.657 nan 8.290 nan 0.000 0.518 111 A N 0.494 123.172 122.820 -0.237 0.000 1.873 111 A HA 0.447 4.766 4.320 -0.001 0.000 0.215 111 A C 2.824 180.257 177.584 -0.252 0.000 1.186 111 A CA 2.718 54.508 52.037 -0.413 0.000 0.616 111 A CB -0.879 17.591 19.000 -0.883 0.000 0.823 111 A HN 1.764 nan 8.150 nan 0.000 0.442 112 A N -0.182 122.546 122.820 -0.153 0.000 1.883 112 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 112 A C 2.260 179.779 177.584 -0.109 0.000 1.186 112 A CA 1.913 53.894 52.037 -0.093 0.000 0.624 112 A CB -0.535 18.441 19.000 -0.040 0.000 0.822 112 A HN 0.562 nan 8.150 nan 0.000 0.444 113 R N -0.466 119.974 120.500 -0.101 0.000 2.081 113 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 113 R C 2.180 178.417 176.300 -0.106 0.000 1.131 113 R CA 1.652 57.688 56.100 -0.107 0.000 0.960 113 R CB -0.435 29.818 30.300 -0.078 0.000 0.856 113 R HN 0.568 nan 8.270 nan 0.000 0.436 114 L N 0.252 121.428 121.223 -0.078 0.000 2.017 114 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 114 L C 2.387 179.319 176.870 0.103 0.000 1.073 114 L CA 1.829 56.671 54.840 0.003 0.000 0.745 114 L CB -0.473 41.575 42.059 -0.017 0.000 0.894 114 L HN 0.311 nan 8.230 nan 0.000 0.432 115 A N -1.032 121.795 122.820 0.013 0.000 1.908 115 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 115 A C 2.348 179.941 177.584 0.016 0.000 1.181 115 A CA 2.399 54.468 52.037 0.054 0.000 0.627 115 A CB -1.340 17.644 19.000 -0.027 0.000 0.818 115 A HN 0.528 nan 8.150 nan 0.000 0.445 116 T N 0.359 114.813 114.554 -0.167 0.000 2.737 116 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 116 T C 1.294 175.836 174.700 -0.264 0.000 1.040 116 T CA 1.801 63.645 62.100 -0.427 0.000 1.142 116 T CB -0.460 68.019 68.868 -0.650 0.000 0.861 116 T HN 0.777 nan 8.240 nan 0.000 0.456 117 E N -0.890 119.169 120.200 -0.236 0.000 2.416 117 E HA 0.086 4.436 4.350 -0.001 0.000 0.189 117 E C 0.167 176.386 176.600 -0.635 0.000 1.091 117 E CA 0.143 56.300 56.400 -0.405 0.000 0.889 117 E CB 0.068 29.461 29.700 -0.512 0.000 1.015 117 E HN 0.546 nan 8.360 nan 0.000 0.479 118 F N -0.409 119.500 119.950 -0.068 0.000 2.974 118 F HA 0.053 4.580 4.527 0.000 0.000 0.357 118 F C 1.685 177.466 175.800 -0.031 0.000 1.114 118 F CA -0.103 57.870 58.000 -0.046 0.000 1.099 118 F CB 0.784 39.751 39.000 -0.055 0.000 1.205 118 F HN -0.012 nan 8.300 nan 0.000 0.535 119 S N -0.654 115.124 115.700 0.130 0.000 2.605 119 S HA 0.479 4.948 4.470 -0.001 0.000 0.217 119 S C 1.446 176.094 174.600 0.079 0.000 0.958 119 S CA 0.329 58.587 58.200 0.096 0.000 0.919 119 S CB -0.600 62.663 63.200 0.106 0.000 0.780 119 S HN 0.552 nan 8.310 nan 0.000 0.507 120 G N 3.247 112.087 108.800 0.067 0.000 2.582 120 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.288 120 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.288 120 G C 0.353 175.286 174.900 0.055 0.000 1.247 120 G CA 0.334 45.462 45.100 0.047 0.000 0.972 120 G HN 0.485 nan 8.290 nan 0.000 0.557 121 N N 0.378 119.093 118.700 0.024 0.000 2.449 121 N HA 0.107 4.846 4.740 -0.001 0.000 0.191 121 N C 0.576 176.066 175.510 -0.033 0.000 1.161 121 N CA 0.603 53.646 53.050 -0.011 0.000 0.863 121 N CB 0.395 38.870 38.487 -0.020 0.000 0.980 121 N HN 0.372 nan 8.380 nan 0.000 0.458 122 V N 3.333 123.256 119.914 0.016 0.000 2.427 122 V HA 0.171 4.290 4.120 -0.001 0.000 0.268 122 V C -2.001 174.133 176.094 0.066 0.000 1.046 122 V CA -1.445 60.863 62.300 0.014 0.000 0.970 122 V CB 0.995 32.833 31.823 0.024 0.000 1.001 122 V HN -0.061 nan 8.190 nan 0.000 0.476 123 P HA 0.193 nan 4.420 nan 0.000 0.269 123 P C -0.733 176.669 177.300 0.170 0.000 1.209 123 P CA 0.077 63.172 63.100 -0.009 0.000 0.776 123 P CB 0.712 32.338 31.700 -0.123 0.000 0.876 124 V N 0.905 121.045 119.914 0.376 0.000 2.656 124 V HA 0.635 4.754 4.120 -0.001 0.000 0.307 124 V C -1.178 174.993 176.094 0.128 0.000 1.051 124 V CA -0.950 61.445 62.300 0.159 0.000 0.893 124 V CB 1.659 33.518 31.823 0.060 0.000 0.999 124 V HN 0.098 nan 8.190 nan 0.000 0.426 125 L N 3.982 125.235 121.223 0.051 0.000 2.319 125 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 125 L C 0.069 176.963 176.870 0.041 0.000 1.005 125 L CA -0.310 54.570 54.840 0.066 0.000 0.828 125 L CB 1.169 43.278 42.059 0.083 0.000 1.227 125 L HN 0.825 nan 8.230 nan 0.000 0.415 126 N N 2.372 121.118 118.700 0.077 0.000 2.452 126 N HA 0.246 4.985 4.740 -0.001 0.000 0.266 126 N C 0.317 175.927 175.510 0.167 0.000 1.209 126 N CA 0.241 53.341 53.050 0.083 0.000 0.929 126 N CB 1.318 39.855 38.487 0.085 0.000 1.063 126 N HN 0.697 nan 8.380 nan 0.000 0.472 127 A N 2.793 125.687 122.820 0.122 0.000 2.833 127 A HA 0.560 4.880 4.320 -0.001 0.000 0.293 127 A C 0.631 178.374 177.584 0.264 0.000 1.338 127 A CA 0.090 52.293 52.037 0.277 0.000 0.959 127 A CB -1.001 18.035 19.000 0.059 0.000 1.094 127 A HN 1.012 nan 8.150 nan 0.000 0.569 128 G N 0.918 109.890 108.800 0.287 0.000 3.209 128 G HA2 0.164 4.123 3.960 -0.001 0.000 0.686 128 G HA3 0.164 4.123 3.960 -0.001 0.000 0.686 128 G C -1.159 173.764 174.900 0.038 0.000 1.065 128 G CA -0.280 44.881 45.100 0.102 0.000 0.812 128 G HN 0.826 nan 8.290 nan 0.000 0.573 129 D N 1.996 122.428 120.400 0.053 0.000 2.420 129 D HA 0.584 5.223 4.640 -0.001 0.000 0.255 129 D C 1.250 177.578 176.300 0.047 0.000 1.185 129 D CA 0.632 54.661 54.000 0.049 0.000 0.904 129 D CB 0.657 41.468 40.800 0.020 0.000 1.102 129 D HN 1.921 nan 8.370 nan 0.000 0.534 130 G N 3.081 111.911 108.800 0.050 0.000 2.651 130 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.315 130 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.315 130 G C 0.751 175.678 174.900 0.046 0.000 1.258 130 G CA 1.004 46.130 45.100 0.044 0.000 1.002 130 G HN 1.221 nan 8.290 nan 0.000 0.551 131 S N 0.581 116.315 115.700 0.056 0.000 2.618 131 S HA 0.275 4.744 4.470 -0.001 0.000 0.242 131 S C 0.915 175.570 174.600 0.092 0.000 0.972 131 S CA 0.852 59.102 58.200 0.084 0.000 1.004 131 S CB -0.072 63.188 63.200 0.100 0.000 0.778 131 S HN 0.859 nan 8.310 nan 0.000 0.459 132 N N 0.497 119.241 118.700 0.073 0.000 2.219 132 N HA 0.134 4.873 4.740 -0.001 0.000 0.238 132 N C -0.396 175.172 175.510 0.097 0.000 1.061 132 N CA -0.231 52.860 53.050 0.068 0.000 1.162 132 N CB 0.416 38.924 38.487 0.035 0.000 1.518 132 N HN 0.179 nan 8.380 nan 0.000 0.609 133 Q N 0.044 119.901 119.800 0.095 0.000 2.309 133 Q HA 0.204 4.543 4.340 -0.001 0.000 0.264 133 Q C -1.302 174.821 176.000 0.206 0.000 1.008 133 Q CA -0.166 55.715 55.803 0.130 0.000 0.853 133 Q CB 1.626 30.421 28.738 0.095 0.000 1.314 133 Q HN 0.547 nan 8.270 nan 0.000 0.448 134 H N 2.826 121.948 119.070 0.087 0.000 2.514 134 H HA 0.239 4.795 4.556 0.000 0.000 0.226 134 H C -1.927 173.464 175.328 0.104 0.000 1.421 134 H CA -1.840 54.267 56.048 0.098 0.000 1.394 134 H CB 0.618 30.442 29.762 0.104 0.000 1.701 134 H HN 0.309 nan 8.280 nan 0.000 0.515 135 P HA -0.269 nan 4.420 nan 0.000 0.218 135 P C 1.453 178.695 177.300 -0.096 0.000 1.154 135 P CA 2.362 65.462 63.100 -0.000 0.000 0.872 135 P CB 0.077 31.808 31.700 0.052 0.000 0.790 136 T N -3.572 110.853 114.554 -0.215 0.000 2.867 136 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 136 T C 2.094 176.648 174.700 -0.244 0.000 1.057 136 T CA 1.290 63.245 62.100 -0.242 0.000 1.136 136 T CB -0.745 67.943 68.868 -0.299 0.000 0.874 136 T HN 0.030 nan 8.240 nan 0.000 0.466 137 Q N 1.580 121.143 119.800 -0.394 0.000 1.967 137 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 137 Q C 2.519 178.535 176.000 0.027 0.000 0.985 137 Q CA 2.516 58.265 55.803 -0.090 0.000 0.839 137 Q CB -1.239 27.562 28.738 0.105 0.000 0.906 137 Q HN 0.567 nan 8.270 nan 0.000 0.423 138 T N 1.202 115.775 114.554 0.032 0.000 2.685 138 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 138 T C 1.774 176.512 174.700 0.062 0.000 1.034 138 T CA 1.717 63.853 62.100 0.059 0.000 1.149 138 T CB -0.386 68.521 68.868 0.064 0.000 0.860 138 T HN 0.198 nan 8.240 nan 0.000 0.449 139 L N 0.544 121.792 121.223 0.041 0.000 2.023 139 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 139 L C 2.473 179.402 176.870 0.098 0.000 1.073 139 L CA 0.949 55.827 54.840 0.063 0.000 0.745 139 L CB -0.739 41.336 42.059 0.028 0.000 0.900 139 L HN 0.291 nan 8.230 nan 0.000 0.435 140 L N -1.919 119.342 121.223 0.065 0.000 2.127 140 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 140 L C 1.857 178.857 176.870 0.218 0.000 1.089 140 L CA 1.747 56.663 54.840 0.126 0.000 0.757 140 L CB -0.943 41.153 42.059 0.061 0.000 0.899 140 L HN 0.144 nan 8.230 nan 0.000 0.434 141 D N 0.692 121.201 120.400 0.181 0.000 2.077 141 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 141 D C 2.342 178.739 176.300 0.163 0.000 0.989 141 D CA 1.975 56.096 54.000 0.201 0.000 0.831 141 D CB -0.433 40.460 40.800 0.154 0.000 0.979 141 D HN 0.411 nan 8.370 nan 0.000 0.449 142 L N 0.226 121.515 121.223 0.110 0.000 1.997 142 L HA -0.279 4.060 4.340 -0.001 0.000 0.227 142 L C 2.531 179.469 176.870 0.113 0.000 1.087 142 L CA 1.591 56.472 54.840 0.069 0.000 0.797 142 L CB -0.744 41.361 42.059 0.077 0.000 0.902 142 L HN 0.016 nan 8.230 nan 0.000 0.441 143 F N 0.796 120.775 119.950 0.047 0.000 2.063 143 F HA -0.338 4.188 4.527 -0.001 0.000 0.298 143 F C 2.563 178.417 175.800 0.089 0.000 1.105 143 F CA 2.480 60.519 58.000 0.065 0.000 1.215 143 F CB -0.777 38.281 39.000 0.096 0.000 0.972 143 F HN 0.025 nan 8.300 nan 0.000 0.483 144 T N 1.791 116.454 114.554 0.182 0.000 2.635 144 T HA -0.250 4.099 4.350 -0.001 0.000 0.267 144 T C 2.098 176.804 174.700 0.011 0.000 1.040 144 T CA 2.240 64.424 62.100 0.139 0.000 1.156 144 T CB -0.619 68.440 68.868 0.319 0.000 0.863 144 T HN 0.325 nan 8.240 nan 0.000 0.430 145 I N 0.933 121.510 120.570 0.012 0.000 2.091 145 I HA -0.263 3.906 4.170 -0.001 0.000 0.239 145 I C 2.841 178.868 176.117 -0.149 0.000 1.061 145 I CA 1.606 62.866 61.300 -0.067 0.000 1.317 145 I CB -0.530 37.427 38.000 -0.072 0.000 1.031 145 I HN 0.213 nan 8.210 nan 0.000 0.401 146 Q N 1.071 120.775 119.800 -0.161 0.000 2.217 146 Q HA -0.280 4.059 4.340 -0.001 0.000 0.209 146 Q C 1.907 177.761 176.000 -0.243 0.000 0.988 146 Q CA 1.893 57.583 55.803 -0.189 0.000 0.878 146 Q CB -0.199 28.446 28.738 -0.154 0.000 0.909 146 Q HN 0.489 nan 8.270 nan 0.000 0.424 147 E N -1.711 118.296 120.200 -0.323 0.000 2.190 147 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 147 E C 1.335 177.793 176.600 -0.237 0.000 0.978 147 E CA 1.243 57.450 56.400 -0.322 0.000 0.839 147 E CB 0.270 29.706 29.700 -0.438 0.000 0.787 147 E HN 0.647 nan 8.360 nan 0.000 0.473 148 T N -1.870 112.524 114.554 -0.266 0.000 3.065 148 T HA 0.074 4.423 4.350 -0.001 0.000 0.252 148 T C 1.556 176.095 174.700 -0.269 0.000 1.099 148 T CA 0.083 61.967 62.100 -0.360 0.000 1.063 148 T CB 0.378 68.886 68.868 -0.600 0.000 0.948 148 T HN -0.094 nan 8.240 nan 0.000 0.506 149 Q N 0.246 119.919 119.800 -0.212 0.000 2.353 149 Q HA 0.358 4.697 4.340 -0.001 0.000 0.240 149 Q C 1.953 177.865 176.000 -0.147 0.000 0.868 149 Q CA 0.884 56.583 55.803 -0.173 0.000 0.944 149 Q CB 0.510 29.151 28.738 -0.162 0.000 1.104 149 Q HN 0.668 nan 8.270 nan 0.000 0.531 150 G N 2.257 110.968 108.800 -0.148 0.000 2.267 150 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 150 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 150 G C 0.359 175.196 174.900 -0.104 0.000 0.998 150 G CA 0.738 45.767 45.100 -0.118 0.000 0.620 150 G HN 0.427 nan 8.290 nan 0.000 0.529 151 R N -1.265 119.162 120.500 -0.122 0.000 2.781 151 R HA 0.786 5.125 4.340 -0.001 0.000 0.269 151 R C -0.458 175.732 176.300 -0.183 0.000 1.025 151 R CA -1.083 54.946 56.100 -0.119 0.000 0.914 151 R CB 0.451 30.696 30.300 -0.092 0.000 1.236 151 R HN 0.263 nan 8.270 nan 0.000 0.465 152 L N 1.141 122.218 121.223 -0.243 0.000 3.255 152 L HA 0.392 4.732 4.340 -0.001 0.000 0.293 152 L C -0.981 175.657 176.870 -0.386 0.000 1.302 152 L CA -0.437 54.137 54.840 -0.444 0.000 0.977 152 L CB 0.252 41.779 42.059 -0.888 0.000 1.390 152 L HN 0.754 nan 8.230 nan 0.000 0.588 153 D N -1.935 118.366 120.400 -0.165 0.000 2.583 153 D HA 0.120 4.759 4.640 -0.001 0.000 0.248 153 D C -0.499 175.741 176.300 -0.100 0.000 1.209 153 D CA -0.577 53.396 54.000 -0.045 0.000 0.848 153 D CB 1.063 41.911 40.800 0.080 0.000 1.431 153 D HN -0.103 nan 8.370 nan 0.000 0.436 154 N N -0.150 118.492 118.700 -0.096 0.000 2.650 154 N HA -0.156 4.583 4.740 -0.001 0.000 0.272 154 N C -0.867 174.490 175.510 -0.254 0.000 1.058 154 N CA 0.742 53.701 53.050 -0.152 0.000 0.765 154 N CB -0.880 37.544 38.487 -0.105 0.000 0.902 154 N HN 0.432 nan 8.380 nan 0.000 0.551 155 L N 0.471 121.496 121.223 -0.329 0.000 2.415 155 L HA 0.411 4.750 4.340 -0.001 0.000 0.256 155 L C -0.318 176.270 176.870 -0.470 0.000 1.010 155 L CA -0.843 53.760 54.840 -0.395 0.000 0.826 155 L CB 2.060 43.953 42.059 -0.276 0.000 1.405 155 L HN 0.136 nan 8.230 nan 0.000 0.410 156 H N 1.600 120.611 119.070 -0.098 0.000 2.541 156 H HA 0.491 5.046 4.556 -0.001 0.000 0.316 156 H C -0.913 174.425 175.328 0.017 0.000 1.043 156 H CA -0.441 55.625 56.048 0.029 0.000 1.232 156 H CB 1.746 31.677 29.762 0.282 0.000 1.406 156 H HN 0.104 nan 8.280 nan 0.000 0.469 157 V N 2.094 122.002 119.914 -0.011 0.000 2.555 157 V HA 0.685 4.804 4.120 -0.001 0.000 0.302 157 V C 0.332 176.579 176.094 0.255 0.000 1.038 157 V CA -0.945 61.372 62.300 0.029 0.000 0.887 157 V CB 1.633 33.366 31.823 -0.150 0.000 0.991 157 V HN 0.894 nan 8.190 nan 0.000 0.434 158 A N 5.819 128.797 122.820 0.264 0.000 2.350 158 A HA 0.977 5.296 4.320 -0.001 0.000 0.324 158 A C -0.652 177.122 177.584 0.316 0.000 1.118 158 A CA -0.680 51.531 52.037 0.291 0.000 0.783 158 A CB 1.385 20.470 19.000 0.143 0.000 1.236 158 A HN 0.830 nan 8.150 nan 0.000 0.457 159 M N 2.824 122.647 119.600 0.372 0.000 2.151 159 M HA 0.413 4.893 4.480 -0.001 0.000 0.290 159 M C -1.272 175.211 176.300 0.306 0.000 0.965 159 M CA -0.509 55.022 55.300 0.384 0.000 0.930 159 M CB 1.969 34.838 32.600 0.448 0.000 1.560 159 M HN 0.357 nan 8.290 nan 0.000 0.438 160 V N 1.709 121.752 119.914 0.215 0.000 2.667 160 V HA 1.027 5.146 4.120 -0.001 0.000 0.308 160 V C 0.555 176.723 176.094 0.122 0.000 1.048 160 V CA -0.088 62.309 62.300 0.161 0.000 0.928 160 V CB 1.317 33.199 31.823 0.098 0.000 1.004 160 V HN 1.128 nan 8.190 nan 0.000 0.444 161 G N 3.117 112.015 108.800 0.164 0.000 2.378 161 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.198 161 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.198 161 G C -0.951 173.988 174.900 0.065 0.000 1.223 161 G CA -0.062 45.094 45.100 0.092 0.000 1.088 161 G HN 0.933 nan 8.290 nan 0.000 0.530 162 D N 1.237 121.652 120.400 0.025 0.000 2.365 162 D HA 0.485 5.124 4.640 -0.001 0.000 0.237 162 D C 1.571 177.876 176.300 0.009 0.000 1.190 162 D CA -0.318 53.698 54.000 0.027 0.000 0.867 162 D CB 0.275 41.114 40.800 0.065 0.000 1.050 162 D HN 0.461 nan 8.370 nan 0.000 0.491 163 L N 3.198 124.412 121.223 -0.015 0.000 2.554 163 L HA 0.171 4.511 4.340 -0.001 0.000 0.225 163 L C 2.180 179.021 176.870 -0.049 0.000 1.104 163 L CA -0.068 54.737 54.840 -0.058 0.000 0.866 163 L CB -0.050 41.964 42.059 -0.075 0.000 1.047 163 L HN 0.308 nan 8.230 nan 0.000 0.468 164 K N 0.251 120.582 120.400 -0.115 0.000 2.228 164 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 164 K C 1.298 177.707 176.600 -0.318 0.000 1.051 164 K CA 1.438 57.567 56.287 -0.264 0.000 0.960 164 K CB 0.132 32.334 32.500 -0.496 0.000 0.743 164 K HN 0.181 nan 8.250 nan 0.000 0.458 165 Y N -0.623 119.714 120.300 0.061 0.000 2.426 165 Y HA 0.328 4.879 4.550 0.001 0.000 0.249 165 Y C 0.872 176.727 175.900 -0.075 0.000 1.103 165 Y CA -0.394 57.737 58.100 0.052 0.000 1.256 165 Y CB 0.500 38.980 38.460 0.032 0.000 1.208 165 Y HN 0.005 nan 8.280 nan 0.000 0.519 166 G N 1.850 110.585 108.800 -0.108 0.000 2.369 166 G HA2 0.038 3.998 3.960 -0.001 0.000 0.287 166 G HA3 0.038 3.998 3.960 -0.001 0.000 0.287 166 G C 0.784 175.424 174.900 -0.433 0.000 1.009 166 G CA -0.245 44.725 45.100 -0.216 0.000 1.393 166 G HN 0.474 nan 8.290 nan 0.000 0.432 167 R N 1.675 122.107 120.500 -0.113 0.000 2.080 167 R HA -0.170 4.169 4.340 -0.001 0.000 0.236 167 R C 2.582 178.894 176.300 0.021 0.000 1.137 167 R CA 2.010 58.112 56.100 0.004 0.000 0.943 167 R CB -1.366 28.989 30.300 0.093 0.000 0.846 167 R HN 0.499 nan 8.270 nan 0.000 0.431 168 T N -1.168 113.432 114.554 0.077 0.000 2.929 168 T HA -0.033 4.316 4.350 -0.001 0.000 0.271 168 T C 1.916 176.683 174.700 0.111 0.000 1.085 168 T CA 1.154 63.346 62.100 0.154 0.000 1.125 168 T CB -0.394 68.626 68.868 0.254 0.000 0.874 168 T HN 0.079 nan 8.240 nan 0.000 0.494 169 V N 1.535 121.459 119.914 0.017 0.000 2.255 169 V HA -0.100 4.019 4.120 -0.001 0.000 0.243 169 V C 2.443 178.545 176.094 0.013 0.000 1.038 169 V CA 1.897 64.202 62.300 0.007 0.000 1.008 169 V CB -0.969 30.841 31.823 -0.021 0.000 0.645 169 V HN 0.653 nan 8.190 nan 0.000 0.449 170 H N 1.180 120.242 119.070 -0.014 0.000 2.260 170 H HA -0.249 4.306 4.556 -0.001 0.000 0.288 170 H C 2.499 177.823 175.328 -0.007 0.000 1.094 170 H CA 1.901 57.922 56.048 -0.045 0.000 1.197 170 H CB -0.382 29.409 29.762 0.047 0.000 1.346 170 H HN 0.576 nan 8.280 nan 0.000 0.486 171 S N 0.858 116.672 115.700 0.190 0.000 2.419 171 S HA -0.129 4.340 4.470 -0.001 0.000 0.233 171 S C 2.095 176.747 174.600 0.086 0.000 1.016 171 S CA 1.184 59.462 58.200 0.129 0.000 0.974 171 S CB -0.286 62.993 63.200 0.131 0.000 0.786 171 S HN 0.259 nan 8.310 nan 0.000 0.492 172 L N 2.357 123.611 121.223 0.053 0.000 2.156 172 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 172 L C 1.915 178.813 176.870 0.046 0.000 1.095 172 L CA 1.857 56.704 54.840 0.012 0.000 0.770 172 L CB -1.328 40.657 42.059 -0.122 0.000 0.914 172 L HN 0.278 nan 8.230 nan 0.000 0.439 173 T N -1.352 113.203 114.554 0.001 0.000 3.129 173 T HA -0.009 4.340 4.350 -0.001 0.000 0.251 173 T C 1.528 176.171 174.700 -0.094 0.000 1.117 173 T CA 0.723 62.755 62.100 -0.113 0.000 1.034 173 T CB 0.340 69.034 68.868 -0.289 0.000 0.968 173 T HN 0.313 nan 8.240 nan 0.000 0.526 174 Q N 1.534 121.339 119.800 0.008 0.000 2.107 174 Q HA 0.326 4.665 4.340 -0.001 0.000 0.195 174 Q C 2.398 178.458 176.000 0.100 0.000 0.964 174 Q CA 1.213 57.039 55.803 0.038 0.000 0.833 174 Q CB -0.499 28.280 28.738 0.069 0.000 0.910 174 Q HN 0.387 nan 8.270 nan 0.000 0.465 175 A N 0.608 123.510 122.820 0.136 0.000 1.845 175 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 175 A C 2.052 179.850 177.584 0.357 0.000 1.195 175 A CA 1.489 53.654 52.037 0.213 0.000 0.616 175 A CB -1.083 18.032 19.000 0.192 0.000 0.832 175 A HN 0.447 nan 8.150 nan 0.000 0.443 176 L N -0.586 120.833 121.223 0.328 0.000 2.263 176 L HA -0.249 4.090 4.340 -0.001 0.000 0.216 176 L C 2.939 180.117 176.870 0.513 0.000 1.111 176 L CA 0.821 55.912 54.840 0.419 0.000 0.773 176 L CB -0.535 41.780 42.059 0.425 0.000 0.906 176 L HN 0.493 nan 8.230 nan 0.000 0.439 177 A N -0.132 122.901 122.820 0.355 0.000 2.015 177 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 177 A C 1.989 179.686 177.584 0.187 0.000 1.163 177 A CA 1.136 53.323 52.037 0.250 0.000 0.646 177 A CB -0.268 18.797 19.000 0.108 0.000 0.806 177 A HN 0.313 nan 8.150 nan 0.000 0.448 178 K N -0.995 119.506 120.400 0.167 0.000 2.630 178 K HA 0.209 4.528 4.320 -0.001 0.000 0.204 178 K C -1.133 175.199 176.600 -0.446 0.000 1.024 178 K CA 0.085 56.304 56.287 -0.113 0.000 1.157 178 K CB -0.267 32.121 32.500 -0.186 0.000 0.899 178 K HN 0.465 nan 8.250 nan 0.000 0.501 179 F N -0.491 119.499 119.950 0.067 0.000 2.643 179 F HA 0.251 4.777 4.527 -0.002 0.000 0.314 179 F C 0.038 175.861 175.800 0.039 0.000 1.096 179 F CA -1.332 56.695 58.000 0.044 0.000 0.953 179 F CB 1.325 40.346 39.000 0.035 0.000 1.345 179 F HN -0.145 nan 8.300 nan 0.000 0.468 180 D N -0.026 120.506 120.400 0.219 0.000 2.229 180 D HA 0.404 5.044 4.640 -0.001 0.000 0.249 180 D C 0.748 177.091 176.300 0.071 0.000 1.027 180 D CA 0.372 54.440 54.000 0.113 0.000 0.923 180 D CB 1.569 42.411 40.800 0.069 0.000 1.174 180 D HN 0.842 nan 8.370 nan 0.000 0.443 181 G N 1.572 110.394 108.800 0.037 0.000 2.225 181 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.267 181 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.267 181 G C -0.037 174.821 174.900 -0.070 0.000 1.024 181 G CA -0.142 44.951 45.100 -0.012 0.000 0.784 181 G HN 0.452 nan 8.290 nan 0.000 0.507 182 N N -0.270 118.397 118.700 -0.055 0.000 2.438 182 N HA 0.573 5.312 4.740 -0.001 0.000 0.282 182 N C 0.103 175.470 175.510 -0.238 0.000 1.037 182 N CA -0.533 52.392 53.050 -0.209 0.000 0.942 182 N CB 1.535 39.884 38.487 -0.230 0.000 1.136 182 N HN 0.387 nan 8.380 nan 0.000 0.481 183 R N 2.008 122.289 120.500 -0.366 0.000 2.295 183 R HA 0.439 4.778 4.340 -0.001 0.000 0.324 183 R C -1.554 174.325 176.300 -0.703 0.000 0.968 183 R CA -0.307 55.584 56.100 -0.348 0.000 0.837 183 R CB 0.050 30.299 30.300 -0.086 0.000 1.133 183 R HN 0.328 nan 8.270 nan 0.000 0.450 184 F N 4.972 124.649 119.950 -0.456 0.000 2.458 184 F HA 0.408 4.934 4.527 -0.001 0.000 0.336 184 F C -0.723 174.603 175.800 -0.789 0.000 1.114 184 F CA -0.428 57.231 58.000 -0.568 0.000 0.987 184 F CB 1.381 40.075 39.000 -0.510 0.000 1.130 184 F HN 0.425 nan 8.300 nan 0.000 0.458 185 Y N 3.337 123.552 120.300 -0.142 0.000 2.338 185 Y HA 0.494 5.043 4.550 -0.002 0.000 0.328 185 Y C -0.998 174.901 175.900 -0.002 0.000 0.965 185 Y CA -1.449 56.628 58.100 -0.039 0.000 1.208 185 Y CB 0.460 38.937 38.460 0.029 0.000 1.132 185 Y HN 0.294 nan 8.280 nan 0.000 0.469 186 F N 3.989 124.214 119.950 0.458 0.000 2.404 186 F HA 0.532 5.058 4.527 -0.001 0.000 0.345 186 F C 0.117 176.087 175.800 0.284 0.000 1.110 186 F CA -1.445 56.735 58.000 0.301 0.000 1.130 186 F CB 0.793 39.898 39.000 0.175 0.000 1.129 186 F HN 0.299 nan 8.300 nan 0.000 0.500 187 I N 3.479 124.289 120.570 0.400 0.000 2.420 187 I HA 0.695 4.864 4.170 -0.001 0.000 0.282 187 I C -0.466 175.824 176.117 0.288 0.000 1.019 187 I CA -0.403 61.063 61.300 0.276 0.000 1.130 187 I CB 1.094 39.178 38.000 0.140 0.000 1.262 187 I HN 0.749 nan 8.210 nan 0.000 0.454 188 A N 8.201 131.226 122.820 0.342 0.000 2.608 188 A HA 0.791 5.110 4.320 -0.001 0.000 0.292 188 A C -2.940 174.868 177.584 0.374 0.000 1.066 188 A CA -1.120 51.156 52.037 0.399 0.000 0.676 188 A CB 1.730 20.850 19.000 0.200 0.000 1.277 188 A HN 0.384 nan 8.150 nan 0.000 0.413 189 P HA 0.132 nan 4.420 nan 0.000 0.268 189 P C -0.409 176.889 177.300 -0.004 0.000 1.204 189 P CA 0.214 63.260 63.100 -0.090 0.000 0.768 189 P CB 0.749 32.205 31.700 -0.406 0.000 0.842 190 D N 3.395 123.809 120.400 0.022 0.000 2.133 190 D HA -0.216 4.423 4.640 -0.001 0.000 0.192 190 D C 2.078 178.370 176.300 -0.014 0.000 1.001 190 D CA 2.158 56.168 54.000 0.017 0.000 0.844 190 D CB -1.120 39.695 40.800 0.025 0.000 0.944 190 D HN 0.493 nan 8.370 nan 0.000 0.447 191 A N 0.189 122.992 122.820 -0.027 0.000 2.054 191 A HA -0.157 4.162 4.320 -0.001 0.000 0.223 191 A C 1.727 179.293 177.584 -0.030 0.000 1.169 191 A CA 1.176 53.200 52.037 -0.022 0.000 0.655 191 A CB -0.500 18.485 19.000 -0.025 0.000 0.812 191 A HN 0.345 nan 8.150 nan 0.000 0.462 192 L N -1.162 120.033 121.223 -0.046 0.000 3.186 192 L HA 0.415 4.754 4.340 -0.001 0.000 0.292 192 L C 0.671 177.495 176.870 -0.077 0.000 1.303 192 L CA -0.424 54.375 54.840 -0.069 0.000 0.940 192 L CB 0.097 42.137 42.059 -0.032 0.000 1.358 192 L HN 0.310 nan 8.230 nan 0.000 0.581 193 A N 0.526 123.303 122.820 -0.072 0.000 2.409 193 A HA 0.293 4.612 4.320 -0.001 0.000 0.246 193 A C 0.252 177.738 177.584 -0.164 0.000 1.099 193 A CA -0.246 51.746 52.037 -0.076 0.000 0.789 193 A CB 0.206 19.174 19.000 -0.054 0.000 1.053 193 A HN 0.367 nan 8.150 nan 0.000 0.503 194 M N 0.943 120.398 119.600 -0.242 0.000 2.252 194 M HA 0.297 4.776 4.480 -0.001 0.000 0.348 194 M C -2.231 173.811 176.300 -0.430 0.000 1.334 194 M CA -1.646 53.395 55.300 -0.431 0.000 1.071 194 M CB -0.255 31.848 32.600 -0.829 0.000 1.763 194 M HN 0.315 nan 8.290 nan 0.000 0.452 195 P HA 0.002 nan 4.420 nan 0.000 0.267 195 P C -0.307 176.689 177.300 -0.506 0.000 1.200 195 P CA -0.027 62.799 63.100 -0.456 0.000 0.772 195 P CB 0.498 31.829 31.700 -0.615 0.000 0.855 196 Q N 2.659 122.284 119.800 -0.290 0.000 2.050 196 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 196 Q C 1.902 177.760 176.000 -0.237 0.000 0.980 196 Q CA 1.891 57.559 55.803 -0.226 0.000 0.840 196 Q CB -1.267 27.416 28.738 -0.093 0.000 0.898 196 Q HN 0.608 nan 8.270 nan 0.000 0.424 197 Y N -0.654 119.528 120.300 -0.197 0.000 2.173 197 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 197 Y C 1.676 177.448 175.900 -0.214 0.000 1.192 197 Y CA 1.437 59.430 58.100 -0.180 0.000 1.176 197 Y CB -0.733 37.621 38.460 -0.177 0.000 0.969 197 Y HN 0.126 nan 8.280 nan 0.000 0.519 198 I N 0.643 120.640 120.570 -0.954 0.000 2.163 198 I HA -0.255 3.914 4.170 -0.001 0.000 0.240 198 I C 2.592 178.381 176.117 -0.547 0.000 1.081 198 I CA 1.365 62.181 61.300 -0.807 0.000 1.353 198 I CB -1.011 36.368 38.000 -1.034 0.000 1.054 198 I HN 0.401 nan 8.210 nan 0.000 0.407 199 L N 0.305 121.154 121.223 -0.623 0.000 1.989 199 L HA -0.270 4.069 4.340 -0.001 0.000 0.211 199 L C 2.248 178.982 176.870 -0.227 0.000 1.071 199 L CA 1.562 56.023 54.840 -0.631 0.000 0.749 199 L CB -0.956 40.692 42.059 -0.685 0.000 0.890 199 L HN 0.208 nan 8.230 nan 0.000 0.431 200 D N -0.235 120.086 120.400 -0.133 0.000 2.158 200 D HA -0.250 4.389 4.640 -0.001 0.000 0.197 200 D C 2.095 178.393 176.300 -0.004 0.000 0.995 200 D CA 1.352 55.342 54.000 -0.018 0.000 0.846 200 D CB -0.195 40.602 40.800 -0.007 0.000 0.941 200 D HN 0.235 nan 8.370 nan 0.000 0.456 201 M N 0.066 119.639 119.600 -0.045 0.000 2.288 201 M HA -0.051 4.428 4.480 -0.001 0.000 0.266 201 M C 1.774 178.071 176.300 -0.005 0.000 1.072 201 M CA 0.904 56.195 55.300 -0.016 0.000 1.132 201 M CB -0.242 32.348 32.600 -0.017 0.000 1.386 201 M HN 0.027 nan 8.290 nan 0.000 0.432 202 L N 0.184 121.379 121.223 -0.046 0.000 2.056 202 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 202 L C 2.017 178.995 176.870 0.180 0.000 1.078 202 L CA 1.220 56.086 54.840 0.043 0.000 0.749 202 L CB -0.873 41.151 42.059 -0.058 0.000 0.901 202 L HN 0.262 nan 8.230 nan 0.000 0.433 203 D N -0.160 120.366 120.400 0.209 0.000 2.123 203 D HA -0.183 4.457 4.640 -0.001 0.000 0.200 203 D C 1.815 178.185 176.300 0.118 0.000 0.976 203 D CA 0.920 55.046 54.000 0.210 0.000 0.831 203 D CB -0.043 40.893 40.800 0.227 0.000 0.974 203 D HN 0.164 nan 8.370 nan 0.000 0.469 204 E N 0.460 120.711 120.200 0.085 0.000 2.533 204 E HA -0.062 4.287 4.350 -0.001 0.000 0.201 204 E C 0.804 177.437 176.600 0.054 0.000 1.097 204 E CA 0.608 57.042 56.400 0.058 0.000 0.887 204 E CB 0.017 29.742 29.700 0.042 0.000 0.855 204 E HN 0.098 nan 8.360 nan 0.000 0.540 205 K N -2.046 118.396 120.400 0.071 0.000 2.477 205 K HA 0.207 4.527 4.320 -0.001 0.000 0.208 205 K C 0.651 177.298 176.600 0.079 0.000 1.117 205 K CA 0.372 56.700 56.287 0.067 0.000 1.039 205 K CB 1.193 33.736 32.500 0.071 0.000 0.937 205 K HN 0.126 nan 8.250 nan 0.000 0.570 206 G N 2.098 110.951 108.800 0.088 0.000 2.153 206 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 206 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 206 G C 0.083 175.047 174.900 0.107 0.000 0.994 206 G CA -0.040 45.109 45.100 0.082 0.000 0.698 206 G HN 0.133 nan 8.290 nan 0.000 0.521 207 I N 0.992 121.660 120.570 0.164 0.000 2.474 207 I HA 0.570 4.739 4.170 -0.001 0.000 0.287 207 I C 0.916 177.197 176.117 0.273 0.000 1.048 207 I CA -0.781 60.654 61.300 0.226 0.000 1.383 207 I CB 0.860 39.037 38.000 0.295 0.000 1.412 207 I HN 0.363 nan 8.210 nan 0.000 0.531 208 A N 8.691 131.626 122.820 0.191 0.000 2.260 208 A HA 0.646 4.966 4.320 -0.001 0.000 0.308 208 A C -0.604 177.056 177.584 0.127 0.000 1.254 208 A CA -0.526 51.556 52.037 0.076 0.000 0.874 208 A CB 0.419 19.398 19.000 -0.035 0.000 1.153 208 A HN 0.781 nan 8.150 nan 0.000 0.527 209 W N 1.543 122.814 121.300 -0.048 0.000 3.033 209 W HA 0.739 5.399 4.660 -0.001 0.000 0.336 209 W C -0.802 175.652 176.519 -0.108 0.000 1.173 209 W CA -0.625 56.624 57.345 -0.159 0.000 1.185 209 W CB 1.050 30.451 29.460 -0.098 0.000 1.425 209 W HN 0.981 nan 8.180 nan 0.000 0.536 210 S N 1.690 117.420 115.700 0.050 0.000 2.546 210 S HA 0.781 5.251 4.470 -0.001 0.000 0.274 210 S C -1.185 173.476 174.600 0.102 0.000 1.121 210 S CA -0.956 57.240 58.200 -0.006 0.000 0.887 210 S CB 2.033 65.276 63.200 0.072 0.000 1.094 210 S HN 0.519 nan 8.310 nan 0.000 0.474 211 L N 2.837 124.002 121.223 -0.096 0.000 2.344 211 L HA 0.687 5.026 4.340 -0.001 0.000 0.272 211 L C 0.054 176.493 176.870 -0.718 0.000 1.035 211 L CA -0.853 53.934 54.840 -0.089 0.000 0.807 211 L CB 1.121 43.273 42.059 0.156 0.000 1.237 211 L HN 0.735 nan 8.230 nan 0.000 0.442 212 H N -0.284 118.888 119.070 0.169 0.000 2.941 212 H HA 0.286 4.841 4.556 -0.002 0.000 0.344 212 H C 0.018 175.384 175.328 0.065 0.000 1.235 212 H CA -0.356 55.742 56.048 0.084 0.000 1.149 212 H CB 2.103 31.886 29.762 0.035 0.000 1.885 212 H HN 0.625 nan 8.280 nan 0.000 0.558 213 S N -0.531 115.240 115.700 0.119 0.000 2.539 213 S HA 0.101 4.570 4.470 -0.001 0.000 0.226 213 S C 0.441 174.901 174.600 -0.232 0.000 1.054 213 S CA 0.126 58.347 58.200 0.035 0.000 0.910 213 S CB 0.305 63.550 63.200 0.075 0.000 0.818 213 S HN 0.527 nan 8.310 nan 0.000 0.490 214 S N 0.468 116.075 115.700 -0.155 0.000 2.538 214 S HA 0.628 5.097 4.470 -0.001 0.000 0.288 214 S C 0.696 175.179 174.600 -0.195 0.000 1.108 214 S CA -0.930 57.114 58.200 -0.261 0.000 0.971 214 S CB 1.000 64.099 63.200 -0.169 0.000 1.041 214 S HN 0.187 nan 8.310 nan 0.000 0.483 215 I N 1.840 122.274 120.570 -0.226 0.000 2.145 215 I HA -0.358 3.811 4.170 -0.001 0.000 0.244 215 I C 2.789 178.798 176.117 -0.180 0.000 1.075 215 I CA 2.262 63.459 61.300 -0.172 0.000 1.332 215 I CB -0.795 37.123 38.000 -0.136 0.000 1.033 215 I HN 0.937 nan 8.210 nan 0.000 0.410 216 E N 1.712 121.823 120.200 -0.148 0.000 2.086 216 E HA -0.331 4.018 4.350 -0.001 0.000 0.205 216 E C 1.814 178.306 176.600 -0.182 0.000 1.027 216 E CA 1.905 58.225 56.400 -0.134 0.000 0.830 216 E CB -0.736 28.915 29.700 -0.081 0.000 0.751 216 E HN 0.559 nan 8.360 nan 0.000 0.456 217 E N 0.289 120.379 120.200 -0.183 0.000 2.113 217 E HA -0.264 4.085 4.350 -0.001 0.000 0.210 217 E C 2.339 178.719 176.600 -0.367 0.000 1.040 217 E CA 2.430 58.695 56.400 -0.225 0.000 0.847 217 E CB -0.279 29.310 29.700 -0.185 0.000 0.755 217 E HN 0.513 nan 8.360 nan 0.000 0.459 218 V N -1.975 117.631 119.914 -0.513 0.000 3.660 218 V HA 0.080 4.199 4.120 -0.001 0.000 0.276 218 V C 1.928 177.702 176.094 -0.534 0.000 1.317 218 V CA 0.602 62.502 62.300 -0.666 0.000 1.097 218 V CB 0.253 31.498 31.823 -0.963 0.000 0.863 218 V HN 0.104 nan 8.190 nan 0.000 0.438 219 M N 2.889 122.267 119.600 -0.370 0.000 2.146 219 M HA -0.179 4.301 4.480 -0.001 0.000 0.256 219 M C 2.066 178.189 176.300 -0.295 0.000 1.075 219 M CA 2.462 57.585 55.300 -0.294 0.000 1.082 219 M CB -1.012 31.446 32.600 -0.236 0.000 1.355 219 M HN 0.494 nan 8.290 nan 0.000 0.402 220 A N -0.254 122.386 122.820 -0.299 0.000 1.869 220 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 220 A C 1.792 179.242 177.584 -0.223 0.000 1.203 220 A CA 2.359 54.243 52.037 -0.254 0.000 0.638 220 A CB -0.923 17.940 19.000 -0.229 0.000 0.831 220 A HN 0.695 nan 8.150 nan 0.000 0.450 221 E N -0.446 119.587 120.200 -0.278 0.000 2.501 221 E HA 0.258 4.607 4.350 -0.001 0.000 0.201 221 E C 0.157 176.697 176.600 -0.101 0.000 1.016 221 E CA 0.220 56.501 56.400 -0.199 0.000 0.920 221 E CB -0.115 29.411 29.700 -0.291 0.000 1.023 221 E HN 0.480 nan 8.360 nan 0.000 0.474 222 V N -0.516 119.287 119.914 -0.184 0.000 2.555 222 V HA 0.123 4.242 4.120 -0.001 0.000 0.286 222 V C 0.415 176.501 176.094 -0.013 0.000 1.044 222 V CA -0.272 61.988 62.300 -0.068 0.000 1.026 222 V CB 1.231 32.960 31.823 -0.158 0.000 0.981 222 V HN -0.030 nan 8.190 nan 0.000 0.480 223 D N 3.449 123.871 120.400 0.038 0.000 2.262 223 D HA 0.176 4.815 4.640 -0.001 0.000 0.212 223 D C 0.359 176.643 176.300 -0.027 0.000 0.964 223 D CA 0.940 54.930 54.000 -0.018 0.000 0.875 223 D CB 0.642 41.410 40.800 -0.054 0.000 0.996 223 D HN 0.424 nan 8.370 nan 0.000 0.497 224 I N 1.474 122.047 120.570 0.005 0.000 2.533 224 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 224 I C -0.795 175.375 176.117 0.087 0.000 1.056 224 I CA -1.062 60.261 61.300 0.037 0.000 1.057 224 I CB 2.241 40.263 38.000 0.037 0.000 1.240 224 I HN -0.161 nan 8.210 nan 0.000 0.423 225 L N 7.751 129.039 121.223 0.108 0.000 2.313 225 L HA 0.473 4.812 4.340 -0.001 0.000 0.283 225 L C -1.573 175.443 176.870 0.243 0.000 1.013 225 L CA -0.471 54.449 54.840 0.133 0.000 0.816 225 L CB 1.331 43.424 42.059 0.056 0.000 1.236 225 L HN 0.439 nan 8.230 nan 0.000 0.419 226 Y N 6.149 126.509 120.300 0.100 0.000 2.388 226 Y HA 0.553 5.103 4.550 -0.001 0.000 0.328 226 Y C -0.532 175.399 175.900 0.052 0.000 0.963 226 Y CA -0.905 57.255 58.100 0.100 0.000 1.240 226 Y CB 0.948 39.481 38.460 0.122 0.000 1.118 226 Y HN 0.499 nan 8.280 nan 0.000 0.484 227 M N 4.461 123.937 119.600 -0.206 0.000 2.274 227 M HA 0.387 4.866 4.480 -0.001 0.000 0.344 227 M C 0.134 176.009 176.300 -0.709 0.000 1.161 227 M CA -0.026 55.098 55.300 -0.294 0.000 1.126 227 M CB 1.143 33.645 32.600 -0.164 0.000 1.522 227 M HN 0.741 nan 8.290 nan 0.000 0.461 228 T N 0.303 114.545 114.554 -0.521 0.000 2.843 228 T HA 0.697 5.046 4.350 -0.001 0.000 0.302 228 T C -0.779 173.771 174.700 -0.251 0.000 1.232 228 T CA -1.108 60.680 62.100 -0.520 0.000 1.009 228 T CB 2.845 71.592 68.868 -0.202 0.000 1.254 228 T HN 0.740 nan 8.240 nan 0.000 0.504 229 R N 0.663 121.104 120.500 -0.098 0.000 2.778 229 R HA 0.709 5.048 4.340 -0.001 0.000 0.277 229 R C -1.516 174.812 176.300 0.047 0.000 0.977 229 R CA -0.825 55.295 56.100 0.033 0.000 0.950 229 R CB 1.970 32.344 30.300 0.123 0.000 1.165 229 R HN 0.597 nan 8.270 nan 0.000 0.474 230 V N 4.813 124.761 119.914 0.057 0.000 2.311 230 V HA 0.165 4.284 4.120 -0.001 0.000 0.275 230 V C 0.142 176.354 176.094 0.196 0.000 1.022 230 V CA -0.682 61.654 62.300 0.059 0.000 0.830 230 V CB 1.128 32.901 31.823 -0.083 0.000 1.012 230 V HN 0.692 nan 8.190 nan 0.000 0.452 231 Q N 3.066 122.960 119.800 0.157 0.000 2.361 231 Q HA 0.111 4.450 4.340 -0.001 0.000 0.276 231 Q C 1.304 177.446 176.000 0.236 0.000 1.022 231 Q CA 0.280 56.181 55.803 0.164 0.000 0.898 231 Q CB 0.909 29.690 28.738 0.072 0.000 1.246 231 Q HN 0.647 nan 8.270 nan 0.000 0.410 232 K N 2.234 122.718 120.400 0.138 0.000 2.049 232 K HA -0.281 4.038 4.320 -0.001 0.000 0.219 232 K C 1.485 178.146 176.600 0.101 0.000 1.056 232 K CA 2.470 58.759 56.287 0.003 0.000 0.946 232 K CB -0.095 32.262 32.500 -0.240 0.000 0.723 232 K HN 0.650 nan 8.250 nan 0.000 0.453 233 E N 0.546 120.767 120.200 0.035 0.000 2.444 233 E HA -0.189 4.160 4.350 -0.001 0.000 0.204 233 E C 1.497 178.110 176.600 0.023 0.000 1.049 233 E CA 0.724 57.133 56.400 0.016 0.000 0.872 233 E CB -0.109 29.585 29.700 -0.010 0.000 0.791 233 E HN 0.141 nan 8.360 nan 0.000 0.548 234 R N 0.476 121.014 120.500 0.063 0.000 2.310 234 R HA 0.143 4.483 4.340 -0.001 0.000 0.202 234 R C -0.552 175.795 176.300 0.078 0.000 0.933 234 R CA 0.327 56.456 56.100 0.049 0.000 1.054 234 R CB -0.177 30.167 30.300 0.073 0.000 0.985 234 R HN 0.159 nan 8.270 nan 0.000 0.489 235 L N -2.466 118.817 121.223 0.100 0.000 2.700 235 L HA 0.230 4.569 4.340 -0.001 0.000 0.255 235 L C -0.702 176.229 176.870 0.101 0.000 0.933 235 L CA -1.625 53.271 54.840 0.093 0.000 0.920 235 L CB 0.319 42.427 42.059 0.081 0.000 1.472 235 L HN -0.231 nan 8.230 nan 0.000 0.426 236 D N 3.934 124.374 120.400 0.065 0.000 2.795 236 D HA 0.004 4.643 4.640 -0.001 0.000 0.221 236 D C -1.186 175.154 176.300 0.067 0.000 1.108 236 D CA 0.009 54.039 54.000 0.050 0.000 0.832 236 D CB 1.105 41.928 40.800 0.039 0.000 1.183 236 D HN 0.578 nan 8.370 nan 0.000 0.503 237 P HA -0.177 nan 4.420 nan 0.000 0.217 237 P C 0.756 178.075 177.300 0.032 0.000 1.148 237 P CA 1.163 64.260 63.100 -0.005 0.000 0.828 237 P CB 0.198 31.879 31.700 -0.032 0.000 0.783 238 S N -0.189 115.536 115.700 0.042 0.000 2.439 238 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 238 S C 2.031 176.674 174.600 0.072 0.000 1.029 238 S CA 0.662 58.892 58.200 0.049 0.000 0.946 238 S CB -0.565 62.653 63.200 0.030 0.000 0.797 238 S HN 0.369 nan 8.310 nan 0.000 0.504 239 E N 1.002 121.244 120.200 0.069 0.000 2.033 239 E HA -0.297 4.052 4.350 -0.001 0.000 0.199 239 E C 1.861 178.504 176.600 0.070 0.000 1.011 239 E CA 1.516 57.948 56.400 0.053 0.000 0.815 239 E CB -0.485 29.240 29.700 0.043 0.000 0.755 239 E HN 0.500 nan 8.360 nan 0.000 0.451 240 Y N 1.132 121.410 120.300 -0.037 0.000 2.030 240 Y HA -0.362 4.188 4.550 -0.000 0.000 0.272 240 Y C 2.326 178.201 175.900 -0.041 0.000 1.185 240 Y CA 2.320 60.391 58.100 -0.048 0.000 1.120 240 Y CB -1.081 37.360 38.460 -0.031 0.000 0.955 240 Y HN 0.238 nan 8.280 nan 0.000 0.495 241 A N 0.506 123.526 122.820 0.332 0.000 1.869 241 A HA -0.321 3.998 4.320 -0.001 0.000 0.218 241 A C 2.247 179.897 177.584 0.110 0.000 1.203 241 A CA 2.144 54.307 52.037 0.209 0.000 0.638 241 A CB -1.215 17.853 19.000 0.113 0.000 0.831 241 A HN 0.657 nan 8.150 nan 0.000 0.450 242 N N -0.128 118.614 118.700 0.070 0.000 2.020 242 N HA -0.190 4.549 4.740 -0.001 0.000 0.200 242 N C 1.704 177.227 175.510 0.023 0.000 1.054 242 N CA 2.731 55.806 53.050 0.041 0.000 0.874 242 N CB -0.794 37.709 38.487 0.027 0.000 1.075 242 N HN 0.627 nan 8.380 nan 0.000 0.446 243 V N -0.779 119.111 119.914 -0.041 0.000 3.630 243 V HA 0.192 4.311 4.120 -0.001 0.000 0.273 243 V C 1.274 177.231 176.094 -0.229 0.000 1.248 243 V CA 0.505 62.739 62.300 -0.110 0.000 1.170 243 V CB -0.445 31.244 31.823 -0.223 0.000 0.899 243 V HN 0.061 nan 8.190 nan 0.000 0.457 244 K N 1.965 122.290 120.400 -0.124 0.000 2.743 244 K HA 0.383 4.702 4.320 -0.001 0.000 0.219 244 K C 0.992 177.681 176.600 0.148 0.000 1.003 244 K CA 0.626 56.852 56.287 -0.101 0.000 1.156 244 K CB -1.024 31.505 32.500 0.049 0.000 0.932 244 K HN 0.711 nan 8.250 nan 0.000 0.490 245 A N 0.392 123.375 122.820 0.272 0.000 2.116 245 A HA -0.036 4.283 4.320 -0.001 0.000 0.330 245 A C -0.067 177.787 177.584 0.451 0.000 1.457 245 A CA 0.215 52.477 52.037 0.376 0.000 0.991 245 A CB -0.185 19.082 19.000 0.446 0.000 1.198 245 A HN 0.474 nan 8.150 nan 0.000 0.544 246 Q N -0.360 119.526 119.800 0.145 0.000 2.371 246 Q HA 0.215 4.554 4.340 -0.001 0.000 0.254 246 Q C -1.364 174.431 176.000 -0.341 0.000 1.264 246 Q CA 0.864 56.627 55.803 -0.067 0.000 0.904 246 Q CB -0.526 28.111 28.738 -0.169 0.000 1.507 246 Q HN 0.557 nan 8.270 nan 0.000 0.495 247 F N 0.040 119.991 119.950 0.002 0.000 3.051 247 F HA 0.104 4.630 4.527 -0.001 0.000 0.341 247 F C -0.122 175.674 175.800 -0.007 0.000 1.227 247 F CA -0.513 57.482 58.000 -0.008 0.000 1.030 247 F CB 0.959 39.936 39.000 -0.038 0.000 1.381 247 F HN 0.194 nan 8.300 nan 0.000 0.507 248 V N 1.804 121.812 119.914 0.157 0.000 2.567 248 V HA 0.652 4.771 4.120 -0.001 0.000 0.298 248 V C -1.180 174.955 176.094 0.069 0.000 1.047 248 V CA -0.909 61.455 62.300 0.107 0.000 0.880 248 V CB 1.602 33.496 31.823 0.118 0.000 1.009 248 V HN 0.107 nan 8.190 nan 0.000 0.429 249 L N 6.181 127.438 121.223 0.056 0.000 2.439 249 L HA 0.672 5.011 4.340 -0.001 0.000 0.269 249 L C 0.001 176.907 176.870 0.059 0.000 1.179 249 L CA 0.584 55.453 54.840 0.047 0.000 0.828 249 L CB 0.764 42.856 42.059 0.055 0.000 1.106 249 L HN 0.898 nan 8.230 nan 0.000 0.467 250 R N 3.021 123.554 120.500 0.055 0.000 2.604 250 R HA 0.471 4.811 4.340 -0.001 0.000 0.281 250 R C 0.444 176.784 176.300 0.066 0.000 1.020 250 R CA 0.139 56.275 56.100 0.061 0.000 0.899 250 R CB 1.915 32.245 30.300 0.050 0.000 1.205 250 R HN 0.871 nan 8.270 nan 0.000 0.450 251 A N 2.111 124.979 122.820 0.080 0.000 1.971 251 A HA -0.259 4.060 4.320 -0.001 0.000 0.222 251 A C 1.797 179.428 177.584 0.078 0.000 1.182 251 A CA 2.621 54.712 52.037 0.090 0.000 0.649 251 A CB -0.577 18.480 19.000 0.095 0.000 0.818 251 A HN 0.868 nan 8.150 nan 0.000 0.458 252 S N 0.127 115.861 115.700 0.056 0.000 2.465 252 S HA -0.149 4.320 4.470 -0.001 0.000 0.241 252 S C 0.402 175.042 174.600 0.066 0.000 1.000 252 S CA 1.310 59.532 58.200 0.036 0.000 0.964 252 S CB -0.468 62.739 63.200 0.012 0.000 0.763 252 S HN 0.588 nan 8.310 nan 0.000 0.512 253 D N 1.275 121.726 120.400 0.085 0.000 2.894 253 D HA 0.307 4.946 4.640 -0.001 0.000 0.248 253 D C 0.038 176.398 176.300 0.100 0.000 1.291 253 D CA 0.007 54.075 54.000 0.113 0.000 0.840 253 D CB 0.228 41.053 40.800 0.042 0.000 1.044 253 D HN 0.446 nan 8.370 nan 0.000 0.484 254 L N 1.186 122.509 121.223 0.167 0.000 3.186 254 L HA 0.116 4.456 4.340 -0.001 0.000 0.317 254 L C 1.367 178.313 176.870 0.127 0.000 1.296 254 L CA -0.367 54.510 54.840 0.061 0.000 0.870 254 L CB 0.268 42.344 42.059 0.029 0.000 1.302 254 L HN 0.105 nan 8.230 nan 0.000 0.590 255 H N 0.025 119.089 119.070 -0.010 0.000 2.320 255 H HA 0.049 4.604 4.556 -0.002 0.000 0.309 255 H C 1.073 176.399 175.328 -0.004 0.000 1.057 255 H CA 0.923 56.974 56.048 0.005 0.000 1.374 255 H CB -0.432 29.329 29.762 -0.002 0.000 1.421 255 H HN 0.377 nan 8.280 nan 0.000 0.532 256 N N 2.036 120.443 118.700 -0.488 0.000 2.509 256 N HA 0.167 4.906 4.740 -0.001 0.000 0.239 256 N C -0.262 175.111 175.510 -0.228 0.000 1.215 256 N CA 0.240 53.108 53.050 -0.303 0.000 0.882 256 N CB -0.381 37.884 38.487 -0.370 0.000 1.189 256 N HN 0.433 nan 8.380 nan 0.000 0.490 257 A N 0.889 123.613 122.820 -0.160 0.000 2.320 257 A HA 0.240 4.559 4.320 -0.001 0.000 0.287 257 A C 0.278 177.839 177.584 -0.037 0.000 1.181 257 A CA -0.725 51.220 52.037 -0.152 0.000 0.831 257 A CB 0.439 19.282 19.000 -0.261 0.000 1.102 257 A HN 0.326 nan 8.150 nan 0.000 0.513 258 K N 2.411 122.778 120.400 -0.056 0.000 2.491 258 K HA 0.096 4.415 4.320 -0.001 0.000 0.279 258 K C 1.406 178.057 176.600 0.086 0.000 1.026 258 K CA 0.393 56.677 56.287 -0.005 0.000 1.070 258 K CB 0.479 32.963 32.500 -0.026 0.000 0.887 258 K HN 0.771 nan 8.250 nan 0.000 0.481 259 A N 4.533 127.388 122.820 0.058 0.000 1.903 259 A HA -0.335 3.984 4.320 -0.001 0.000 0.219 259 A C 1.892 179.478 177.584 0.004 0.000 1.191 259 A CA 2.431 54.491 52.037 0.038 0.000 0.638 259 A CB -0.873 18.114 19.000 -0.022 0.000 0.823 259 A HN 1.014 nan 8.150 nan 0.000 0.451 260 N N -1.490 117.195 118.700 -0.025 0.000 2.309 260 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 260 N C 1.022 176.493 175.510 -0.065 0.000 1.018 260 N CA 0.735 53.737 53.050 -0.080 0.000 0.876 260 N CB -0.356 38.079 38.487 -0.088 0.000 0.972 260 N HN 0.418 nan 8.380 nan 0.000 0.434 261 M N 1.258 120.871 119.600 0.021 0.000 2.219 261 M HA -0.012 4.467 4.480 -0.001 0.000 0.340 261 M C -0.695 175.674 176.300 0.115 0.000 1.135 261 M CA 1.096 56.414 55.300 0.031 0.000 0.976 261 M CB 0.297 32.875 32.600 -0.036 0.000 1.713 261 M HN 0.212 nan 8.290 nan 0.000 0.457 262 K N 3.721 124.128 120.400 0.013 0.000 2.468 262 K HA 0.503 4.822 4.320 -0.001 0.000 0.252 262 K C -1.507 175.146 176.600 0.089 0.000 0.932 262 K CA -0.684 55.615 56.287 0.019 0.000 0.794 262 K CB 2.116 34.508 32.500 -0.180 0.000 1.241 262 K HN 0.510 nan 8.250 nan 0.000 0.428 263 V N 3.825 123.825 119.914 0.143 0.000 2.465 263 V HA 0.392 4.511 4.120 -0.001 0.000 0.279 263 V C -0.144 176.090 176.094 0.234 0.000 1.045 263 V CA -0.770 61.637 62.300 0.177 0.000 0.938 263 V CB 0.923 32.874 31.823 0.213 0.000 0.986 263 V HN 0.501 nan 8.190 nan 0.000 0.467 264 L N 4.038 125.428 121.223 0.278 0.000 2.323 264 L HA 0.706 5.045 4.340 -0.001 0.000 0.265 264 L C -0.502 176.443 176.870 0.126 0.000 1.012 264 L CA -0.356 54.665 54.840 0.302 0.000 0.820 264 L CB 1.944 44.274 42.059 0.451 0.000 1.334 264 L HN 0.830 nan 8.230 nan 0.000 0.427 265 H N 1.582 120.625 119.070 -0.045 0.000 3.151 265 H HA 0.239 4.794 4.556 -0.002 0.000 0.333 265 H C -2.346 172.894 175.328 -0.147 0.000 1.093 265 H CA -1.144 54.736 56.048 -0.280 0.000 1.342 265 H CB 2.680 32.318 29.762 -0.206 0.000 1.983 265 H HN 0.356 nan 8.280 nan 0.000 0.503 266 P HA -0.084 nan 4.420 nan 0.000 0.216 266 P C -0.239 177.160 177.300 0.166 0.000 1.153 266 P CA 0.974 64.217 63.100 0.237 0.000 0.848 266 P CB 1.057 32.894 31.700 0.227 0.000 0.787 267 L N -3.402 117.906 121.223 0.143 0.000 0.584 267 L HA -0.068 4.271 4.340 -0.001 0.000 0.356 267 L C -2.300 174.568 176.870 -0.002 0.000 0.944 267 L CA -1.063 53.654 54.840 -0.205 0.000 1.223 267 L CB -2.110 39.830 42.059 -0.198 0.000 0.011 267 L HN 0.057 nan 8.230 nan 0.000 0.091 268 P HA 0.299 nan 4.420 nan 0.000 0.272 268 P C -1.279 175.897 177.300 -0.207 0.000 1.230 268 P CA -0.360 62.669 63.100 -0.118 0.000 0.788 268 P CB 0.649 32.324 31.700 -0.041 0.000 0.949 269 R N 0.170 120.476 120.500 -0.324 0.000 2.532 269 R HA 0.576 4.915 4.340 -0.001 0.000 0.295 269 R C -0.190 176.051 176.300 -0.098 0.000 0.968 269 R CA -0.855 55.072 56.100 -0.288 0.000 0.916 269 R CB 1.033 31.004 30.300 -0.549 0.000 1.124 269 R HN 0.128 nan 8.270 nan 0.000 0.463 270 V N 0.652 120.562 119.914 -0.007 0.000 3.204 270 V HA -0.006 4.114 4.120 -0.001 0.000 0.218 270 V C 0.976 177.085 176.094 0.024 0.000 1.159 270 V CA 1.166 63.473 62.300 0.012 0.000 1.282 270 V CB 0.090 31.936 31.823 0.038 0.000 1.225 270 V HN 1.026 nan 8.190 nan 0.000 0.509 271 D N 0.195 120.633 120.400 0.064 0.000 2.566 271 D HA -0.082 4.557 4.640 -0.001 0.000 0.253 271 D C 1.646 177.992 176.300 0.075 0.000 0.992 271 D CA 1.066 55.111 54.000 0.075 0.000 0.940 271 D CB -0.700 40.170 40.800 0.117 0.000 1.095 271 D HN 0.443 nan 8.370 nan 0.000 0.480 272 E N 1.389 121.647 120.200 0.097 0.000 2.277 272 E HA -0.184 4.165 4.350 -0.001 0.000 0.216 272 E C 0.654 177.290 176.600 0.060 0.000 1.068 272 E CA 1.091 57.542 56.400 0.086 0.000 0.866 272 E CB -0.616 29.132 29.700 0.081 0.000 0.749 272 E HN 0.481 nan 8.360 nan 0.000 0.465 273 I N 0.676 121.261 120.570 0.024 0.000 2.437 273 I HA 0.377 4.546 4.170 -0.001 0.000 0.279 273 I C -0.177 175.937 176.117 -0.005 0.000 1.028 273 I CA -1.093 60.203 61.300 -0.006 0.000 1.142 273 I CB 1.252 39.174 38.000 -0.130 0.000 1.266 273 I HN 0.095 nan 8.210 nan 0.000 0.461 274 A N 4.501 127.346 122.820 0.042 0.000 2.507 274 A HA 0.152 4.471 4.320 -0.001 0.000 0.235 274 A C 1.378 179.004 177.584 0.070 0.000 1.070 274 A CA 0.267 52.335 52.037 0.053 0.000 0.768 274 A CB 0.166 19.203 19.000 0.063 0.000 1.011 274 A HN 0.779 nan 8.150 nan 0.000 0.502 275 T N 1.059 115.655 114.554 0.070 0.000 2.674 275 T HA -0.169 4.180 4.350 -0.001 0.000 0.265 275 T C 1.403 176.174 174.700 0.118 0.000 1.039 275 T CA 2.081 64.237 62.100 0.094 0.000 1.150 275 T CB -0.626 68.287 68.868 0.074 0.000 0.864 275 T HN 0.960 nan 8.240 nan 0.000 0.427 276 D N 1.613 122.071 120.400 0.097 0.000 2.280 276 D HA -0.112 4.528 4.640 -0.001 0.000 0.206 276 D C 1.743 178.119 176.300 0.126 0.000 0.988 276 D CA 0.603 54.661 54.000 0.098 0.000 0.886 276 D CB -0.911 39.935 40.800 0.077 0.000 0.914 276 D HN 0.305 nan 8.370 nan 0.000 0.473 277 V N 0.963 120.970 119.914 0.154 0.000 2.358 277 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 277 V C 1.651 177.888 176.094 0.239 0.000 1.047 277 V CA 2.122 64.541 62.300 0.199 0.000 1.035 277 V CB -0.783 31.181 31.823 0.235 0.000 0.658 277 V HN 0.089 nan 8.190 nan 0.000 0.452 278 D N -0.245 120.326 120.400 0.285 0.000 2.239 278 D HA -0.206 4.433 4.640 -0.001 0.000 0.202 278 D C 2.103 178.523 176.300 0.201 0.000 0.993 278 D CA 1.097 55.291 54.000 0.322 0.000 0.874 278 D CB -0.168 40.837 40.800 0.340 0.000 0.922 278 D HN 0.296 nan 8.370 nan 0.000 0.464 279 K N 0.140 120.631 120.400 0.152 0.000 2.067 279 K HA 0.061 4.380 4.320 -0.001 0.000 0.203 279 K C 0.806 177.462 176.600 0.093 0.000 1.048 279 K CA 0.528 56.878 56.287 0.105 0.000 0.954 279 K CB -0.820 31.730 32.500 0.084 0.000 0.737 279 K HN 0.299 nan 8.250 nan 0.000 0.444 280 T N 0.693 115.311 114.554 0.107 0.000 2.716 280 T HA -0.017 4.332 4.350 -0.001 0.000 0.335 280 T C -1.745 172.985 174.700 0.050 0.000 1.081 280 T CA -0.775 61.376 62.100 0.085 0.000 1.073 280 T CB 0.173 69.139 68.868 0.164 0.000 0.993 280 T HN 0.100 nan 8.240 nan 0.000 0.547 281 P HA 0.113 nan 4.420 nan 0.000 0.257 281 P C 0.600 177.819 177.300 -0.135 0.000 1.325 281 P CA 0.330 63.376 63.100 -0.091 0.000 0.850 281 P CB 0.071 31.671 31.700 -0.166 0.000 1.324 282 H N 0.121 119.232 119.070 0.069 0.000 2.520 282 H HA 0.248 4.803 4.556 -0.002 0.000 0.279 282 H C 0.955 176.324 175.328 0.068 0.000 0.990 282 H CA 0.062 56.132 56.048 0.038 0.000 1.288 282 H CB -0.125 29.653 29.762 0.027 0.000 1.446 282 H HN 0.098 nan 8.280 nan 0.000 0.538 283 A N 1.090 123.993 122.820 0.137 0.000 2.537 283 A HA -0.070 4.250 4.320 -0.001 0.000 0.260 283 A C 0.382 177.876 177.584 -0.149 0.000 1.082 283 A CA 0.170 52.053 52.037 -0.257 0.000 0.765 283 A CB -0.509 18.355 19.000 -0.227 0.000 1.019 283 A HN 0.683 nan 8.150 nan 0.000 0.507 284 W N 3.217 124.138 121.300 -0.631 0.000 2.079 284 W HA 0.055 4.714 4.660 -0.001 0.000 0.285 284 W C 0.326 176.693 176.519 -0.254 0.000 0.891 284 W CA 0.079 57.243 57.345 -0.301 0.000 1.308 284 W CB 0.271 29.667 29.460 -0.106 0.000 1.047 284 W HN 1.075 nan 8.180 nan 0.000 0.522 285 Y N -1.486 118.804 120.300 -0.017 0.000 2.333 285 Y HA -0.146 4.403 4.550 -0.000 0.000 0.290 285 Y C 1.714 177.464 175.900 -0.250 0.000 1.144 285 Y CA 0.821 58.827 58.100 -0.158 0.000 1.228 285 Y CB -1.700 36.572 38.460 -0.313 0.000 0.985 285 Y HN -0.222 nan 8.280 nan 0.000 0.542 286 F N 0.577 120.539 119.950 0.021 0.000 2.147 286 F HA -0.045 4.481 4.527 -0.002 0.000 0.291 286 F C 2.314 178.000 175.800 -0.189 0.000 1.093 286 F CA 0.988 58.969 58.000 -0.032 0.000 1.263 286 F CB -1.020 37.950 39.000 -0.050 0.000 1.036 286 F HN -0.029 nan 8.300 nan 0.000 0.481 287 Q N 0.150 119.766 119.800 -0.306 0.000 2.170 287 Q HA -0.211 4.128 4.340 -0.001 0.000 0.203 287 Q C 2.196 178.052 176.000 -0.239 0.000 0.976 287 Q CA 1.495 56.982 55.803 -0.527 0.000 0.858 287 Q CB -0.507 27.327 28.738 -1.506 0.000 0.907 287 Q HN 0.475 nan 8.270 nan 0.000 0.433 288 Q N 0.230 119.941 119.800 -0.148 0.000 2.084 288 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 288 Q C 1.925 178.004 176.000 0.132 0.000 0.978 288 Q CA 1.542 57.425 55.803 0.135 0.000 0.844 288 Q CB -0.172 28.704 28.738 0.229 0.000 0.898 288 Q HN 0.402 nan 8.270 nan 0.000 0.426 289 A N 0.717 123.596 122.820 0.097 0.000 1.883 289 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 289 A C 2.289 179.906 177.584 0.054 0.000 1.186 289 A CA 1.758 53.854 52.037 0.098 0.000 0.624 289 A CB -1.284 17.796 19.000 0.134 0.000 0.822 289 A HN 0.595 nan 8.150 nan 0.000 0.444 290 G N -0.910 107.913 108.800 0.037 0.000 2.598 290 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.215 290 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.215 290 G C 1.299 176.183 174.900 -0.027 0.000 1.131 290 G CA 0.799 45.887 45.100 -0.020 0.000 0.785 290 G HN 0.477 nan 8.290 nan 0.000 0.539 291 N N 1.300 120.086 118.700 0.143 0.000 2.216 291 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 291 N C 2.385 177.975 175.510 0.134 0.000 1.017 291 N CA 1.105 54.382 53.050 0.379 0.000 0.861 291 N CB -0.604 38.234 38.487 0.586 0.000 0.986 291 N HN 0.253 nan 8.380 nan 0.000 0.428 292 G N 0.939 109.761 108.800 0.036 0.000 2.564 292 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 292 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 292 G C 1.288 176.045 174.900 -0.238 0.000 1.120 292 G CA 0.209 45.260 45.100 -0.082 0.000 0.752 292 G HN 0.227 nan 8.290 nan 0.000 0.558 293 I N -0.406 119.937 120.570 -0.379 0.000 2.761 293 I HA 0.092 4.261 4.170 -0.001 0.000 0.261 293 I C 2.006 177.808 176.117 -0.525 0.000 1.198 293 I CA 0.580 61.576 61.300 -0.507 0.000 1.482 293 I CB -0.787 36.803 38.000 -0.682 0.000 1.100 293 I HN 0.212 nan 8.210 nan 0.000 0.445 294 F N 0.745 120.592 119.950 -0.171 0.000 2.374 294 F HA 0.132 4.659 4.527 -0.000 0.000 0.291 294 F C 2.593 178.196 175.800 -0.329 0.000 1.084 294 F CA 0.640 58.487 58.000 -0.255 0.000 1.413 294 F CB -0.518 38.264 39.000 -0.364 0.000 1.099 294 F HN -0.070 nan 8.300 nan 0.000 0.534 295 A N 1.037 123.741 122.820 -0.194 0.000 1.845 295 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 295 A C 2.169 179.658 177.584 -0.158 0.000 1.195 295 A CA 1.644 53.564 52.037 -0.195 0.000 0.616 295 A CB -0.754 18.157 19.000 -0.148 0.000 0.832 295 A HN 0.258 nan 8.150 nan 0.000 0.443 296 R N -0.894 119.458 120.500 -0.246 0.000 2.096 296 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 296 R C 2.548 178.778 176.300 -0.117 0.000 1.127 296 R CA 1.616 57.524 56.100 -0.320 0.000 0.968 296 R CB -0.305 29.518 30.300 -0.795 0.000 0.861 296 R HN 0.782 nan 8.270 nan 0.000 0.440 297 Q N 0.214 119.953 119.800 -0.102 0.000 2.050 297 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 297 Q C 2.079 178.089 176.000 0.018 0.000 0.980 297 Q CA 1.787 57.582 55.803 -0.013 0.000 0.840 297 Q CB -0.116 28.626 28.738 0.006 0.000 0.898 297 Q HN 0.397 nan 8.270 nan 0.000 0.424 298 A N 0.739 123.557 122.820 -0.002 0.000 1.883 298 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 298 A C 1.983 179.582 177.584 0.024 0.000 1.186 298 A CA 1.275 53.315 52.037 0.005 0.000 0.624 298 A CB -0.864 18.116 19.000 -0.033 0.000 0.822 298 A HN 0.456 nan 8.150 nan 0.000 0.444 299 L N -0.142 121.094 121.223 0.023 0.000 1.971 299 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 299 L C 2.613 179.526 176.870 0.071 0.000 1.072 299 L CA 1.962 56.834 54.840 0.053 0.000 0.758 299 L CB -1.410 40.695 42.059 0.076 0.000 0.889 299 L HN 0.463 nan 8.230 nan 0.000 0.433 300 L N -1.094 120.185 121.223 0.093 0.000 2.043 300 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 300 L C 2.654 179.561 176.870 0.062 0.000 1.075 300 L CA 1.369 56.263 54.840 0.089 0.000 0.752 300 L CB -0.931 41.193 42.059 0.107 0.000 0.891 300 L HN 0.307 nan 8.230 nan 0.000 0.432 301 A N 0.726 123.582 122.820 0.060 0.000 1.834 301 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 301 A C 2.238 179.866 177.584 0.074 0.000 1.203 301 A CA 1.789 53.862 52.037 0.060 0.000 0.621 301 A CB -1.022 18.009 19.000 0.052 0.000 0.841 301 A HN 0.329 nan 8.150 nan 0.000 0.446 302 L N -0.419 120.844 121.223 0.068 0.000 2.030 302 L HA -0.290 4.049 4.340 -0.001 0.000 0.222 302 L C 2.504 179.431 176.870 0.096 0.000 1.082 302 L CA 1.892 56.780 54.840 0.081 0.000 0.785 302 L CB -1.009 41.087 42.059 0.062 0.000 0.895 302 L HN 0.294 nan 8.230 nan 0.000 0.439 303 V N -0.469 119.471 119.914 0.044 0.000 2.427 303 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 303 V C 2.202 178.229 176.094 -0.113 0.000 1.051 303 V CA 1.553 63.830 62.300 -0.039 0.000 1.048 303 V CB -0.295 31.504 31.823 -0.039 0.000 0.666 303 V HN 0.368 nan 8.190 nan 0.000 0.456 304 L N -0.508 120.714 121.223 -0.002 0.000 2.354 304 L HA 0.184 4.524 4.340 -0.001 0.000 0.212 304 L C 0.918 177.912 176.870 0.206 0.000 1.091 304 L CA 0.295 55.149 54.840 0.024 0.000 0.828 304 L CB -0.092 41.987 42.059 0.034 0.000 0.973 304 L HN 0.398 nan 8.230 nan 0.000 0.461 305 N N 0.135 118.983 118.700 0.245 0.000 2.384 305 N HA 0.230 4.970 4.740 -0.001 0.000 0.301 305 N C 0.603 176.275 175.510 0.269 0.000 1.133 305 N CA -0.593 52.599 53.050 0.237 0.000 0.853 305 N CB 1.450 40.004 38.487 0.111 0.000 1.241 305 N HN 0.005 nan 8.380 nan 0.000 0.502 306 R N 0.825 121.321 120.500 -0.008 0.000 2.076 306 R HA 0.293 4.632 4.340 -0.001 0.000 0.203 306 R C -0.552 175.694 176.300 -0.090 0.000 1.229 306 R CA 0.109 56.092 56.100 -0.196 0.000 1.094 306 R CB -0.467 29.403 30.300 -0.717 0.000 0.991 306 R HN 0.344 nan 8.270 nan 0.000 0.471 307 D N 2.725 123.070 120.400 -0.091 0.000 2.767 307 D HA 0.128 4.767 4.640 -0.001 0.000 0.231 307 D C -0.307 175.984 176.300 -0.015 0.000 1.105 307 D CA 0.252 54.223 54.000 -0.049 0.000 1.024 307 D CB 0.021 40.792 40.800 -0.048 0.000 1.123 307 D HN 0.168 nan 8.370 nan 0.000 0.470 308 L N 1.592 122.818 121.223 0.004 0.000 2.617 308 L HA 0.026 4.366 4.340 -0.001 0.000 0.282 308 L C -0.278 176.601 176.870 0.016 0.000 1.174 308 L CA -0.010 54.842 54.840 0.021 0.000 1.016 308 L CB 0.133 42.215 42.059 0.038 0.000 1.337 308 L HN -0.100 nan 8.230 nan 0.000 0.460 309 V N 5.878 125.799 119.914 0.012 0.000 2.370 309 V HA 0.458 4.577 4.120 -0.001 0.000 0.283 309 V C 0.091 176.193 176.094 0.013 0.000 1.023 309 V CA -0.419 61.888 62.300 0.010 0.000 0.857 309 V CB 1.635 33.461 31.823 0.005 0.000 0.985 309 V HN 0.479 nan 8.190 nan 0.000 0.443 310 L N 0.000 121.232 121.223 0.014 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 310 L CA 0.000 54.849 54.840 0.014 0.000 0.813 310 L CB 0.000 42.070 42.059 0.018 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502