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 1fnn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIVVDDSVFS PSYVPKRLPH REQQLQQLDI LLGNWLRNPG HHYPRATLLG DATA SEQUENCE RPGTGKTVTL RKLWELYKDK TTARFVYING FIYRNFTAII GEIARSLNIP DATA SEQUENCE FPRRGLSRDE FLALLVEHLR ERDLYMFLVL DDAFNLAPDI LSTFIRLGQE DATA SEQUENCE ADKLGAFRIA LVIVGHNDAV LNNLDPSTRG IMGKYVIRFS PYTKDQIFDI DATA SEQUENCE LLDRAKAGLA EGSYSEDILQ MIADITGAQT PLDTNRGDAR LAIDILYRSA DATA SEQUENCE YAAQQNGRKH IAPEDVRKSS KEVLFGISEE VLIGLPLHEK LFLLAIVRSL DATA SEQUENCE KISHTPYITF GDAEESYKIV CEEYGERPRV HSQLWSYLND LREKGIVETR DATA SEQUENCE QNXXXXXXXX XTTLISIGTE PLDTLEAVIT KLIKEELR 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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 I N 0.505 121.068 120.570 -0.011 0.000 2.277 2 I HA -0.049 4.069 4.170 -0.086 0.000 0.243 2 I C 0.627 176.777 176.117 0.055 0.000 1.094 2 I CA 1.028 62.333 61.300 0.008 0.000 1.393 2 I CB 0.037 38.028 38.000 -0.014 0.000 1.078 2 I HN 0.396 nan 8.210 nan 0.000 0.417 3 V N 2.370 122.317 119.914 0.055 0.000 2.397 3 V HA 0.008 4.077 4.120 -0.086 0.000 0.262 3 V C 1.055 177.216 176.094 0.112 0.000 1.047 3 V CA 0.178 62.540 62.300 0.104 0.000 1.003 3 V CB 1.152 33.045 31.823 0.116 0.000 1.037 3 V HN 0.100 nan 8.190 nan 0.000 0.480 4 V N 2.740 122.727 119.914 0.122 0.000 2.949 4 V HA 0.159 4.227 4.120 -0.086 0.000 0.245 4 V C 0.657 176.802 176.094 0.086 0.000 1.086 4 V CA 0.883 63.236 62.300 0.088 0.000 1.097 4 V CB 0.265 32.132 31.823 0.073 0.000 0.762 4 V HN 0.893 nan 8.190 nan 0.000 0.470 5 D N 0.046 120.510 120.400 0.105 0.000 2.375 5 D HA 0.158 4.746 4.640 -0.086 0.000 0.259 5 D C 0.500 176.860 176.300 0.099 0.000 1.235 5 D CA -0.269 53.767 54.000 0.059 0.000 0.924 5 D CB 1.252 42.046 40.800 -0.011 0.000 1.143 5 D HN 0.442 nan 8.370 nan 0.000 0.529 6 D N 0.632 121.114 120.400 0.137 0.000 2.310 6 D HA -0.184 4.404 4.640 -0.086 0.000 0.212 6 D C 1.518 177.797 176.300 -0.036 0.000 0.965 6 D CA 1.096 55.193 54.000 0.162 0.000 0.879 6 D CB 0.221 41.121 40.800 0.168 0.000 0.921 6 D HN 0.191 nan 8.370 nan 0.000 0.510 7 S N 0.030 115.677 115.700 -0.088 0.000 2.423 7 S HA -0.123 4.295 4.470 -0.086 0.000 0.231 7 S C 1.986 176.356 174.600 -0.383 0.000 1.014 7 S CA 0.607 58.725 58.200 -0.137 0.000 0.965 7 S CB -0.707 62.471 63.200 -0.037 0.000 0.785 7 S HN 0.206 nan 8.310 nan 0.000 0.495 8 V N 0.524 120.015 119.914 -0.705 0.000 2.867 8 V HA -0.027 4.041 4.120 -0.086 0.000 0.260 8 V C 1.425 176.730 176.094 -1.315 0.000 1.099 8 V CA 1.401 62.812 62.300 -1.481 0.000 1.122 8 V CB -1.097 29.997 31.823 -1.216 0.000 0.708 8 V HN 0.589 nan 8.190 nan 0.000 0.490 9 F N -0.174 119.450 119.950 -0.544 0.000 2.695 9 F HA 0.210 4.686 4.527 -0.086 0.000 0.303 9 F C 1.445 176.997 175.800 -0.413 0.000 1.091 9 F CA -0.066 57.617 58.000 -0.528 0.000 1.300 9 F CB 0.067 38.456 39.000 -1.018 0.000 1.071 9 F HN 0.121 nan 8.300 nan 0.000 0.578 10 S N -0.150 115.434 115.700 -0.193 0.000 2.632 10 S HA 0.277 4.695 4.470 -0.086 0.000 0.271 10 S C -1.756 172.833 174.600 -0.019 0.000 1.260 10 S CA -1.204 56.941 58.200 -0.091 0.000 1.010 10 S CB 1.348 64.515 63.200 -0.056 0.000 0.965 10 S HN -0.164 nan 8.310 nan 0.000 0.534 11 P HA -0.132 nan 4.420 nan 0.000 0.216 11 P C 1.534 178.846 177.300 0.019 0.000 1.150 11 P CA 1.641 64.746 63.100 0.009 0.000 0.843 11 P CB -0.118 31.580 31.700 -0.003 0.000 0.787 12 S N -3.122 112.590 115.700 0.019 0.000 2.527 12 S HA -0.067 4.351 4.470 -0.086 0.000 0.222 12 S C 0.680 175.299 174.600 0.031 0.000 0.985 12 S CA -0.436 57.770 58.200 0.009 0.000 0.921 12 S CB -1.237 61.962 63.200 -0.001 0.000 0.772 12 S HN 0.070 nan 8.310 nan 0.000 0.529 13 Y N 2.423 122.678 120.300 -0.074 0.000 2.610 13 Y HA 0.367 4.867 4.550 -0.085 0.000 0.332 13 Y C -0.475 175.382 175.900 -0.071 0.000 1.201 13 Y CA -0.204 57.844 58.100 -0.085 0.000 1.465 13 Y CB 0.571 38.949 38.460 -0.136 0.000 1.283 13 Y HN 0.010 nan 8.280 nan 0.000 0.563 14 V N 9.586 129.127 119.914 -0.621 0.000 2.313 14 V HA 0.299 4.367 4.120 -0.086 0.000 0.278 14 V C -1.948 173.710 176.094 -0.726 0.000 1.017 14 V CA -1.757 60.271 62.300 -0.453 0.000 0.823 14 V CB 0.865 32.534 31.823 -0.255 0.000 1.010 14 V HN 0.735 nan 8.190 nan 0.000 0.443 15 P HA 0.202 nan 4.420 nan 0.000 0.274 15 P C 0.614 177.800 177.300 -0.189 0.000 1.256 15 P CA -0.460 62.467 63.100 -0.289 0.000 0.795 15 P CB 1.565 33.274 31.700 0.015 0.000 1.038 16 K N 0.522 120.860 120.400 -0.103 0.000 2.026 16 K HA -0.105 4.163 4.320 -0.086 0.000 0.208 16 K C 0.961 177.528 176.600 -0.054 0.000 1.048 16 K CA 1.081 57.324 56.287 -0.075 0.000 0.929 16 K CB 0.099 32.575 32.500 -0.041 0.000 0.713 16 K HN 0.451 nan 8.250 nan 0.000 0.439 17 R N 0.134 120.611 120.500 -0.037 0.000 2.854 17 R HA 0.349 4.637 4.340 -0.086 0.000 0.271 17 R C -0.829 175.461 176.300 -0.016 0.000 0.996 17 R CA -0.756 55.327 56.100 -0.028 0.000 0.961 17 R CB 0.911 31.192 30.300 -0.031 0.000 1.182 17 R HN 0.005 nan 8.270 nan 0.000 0.479 18 L N 2.437 123.659 121.223 -0.001 0.000 2.502 18 L HA 0.359 4.647 4.340 -0.086 0.000 0.247 18 L C -2.199 174.682 176.870 0.019 0.000 1.180 18 L CA -2.066 52.794 54.840 0.033 0.000 0.956 18 L CB 1.587 43.692 42.059 0.076 0.000 1.282 18 L HN 0.350 nan 8.230 nan 0.000 0.470 19 P HA 0.037 nan 4.420 nan 0.000 0.268 19 P C 0.004 177.267 177.300 -0.063 0.000 1.205 19 P CA 0.464 63.467 63.100 -0.163 0.000 0.771 19 P CB 0.520 32.105 31.700 -0.192 0.000 0.858 20 H N 0.766 119.897 119.070 0.101 0.000 3.428 20 H HA -0.104 4.400 4.556 -0.087 0.000 0.204 20 H C 0.530 175.955 175.328 0.163 0.000 1.078 20 H CA 0.612 56.751 56.048 0.152 0.000 1.183 20 H CB -1.183 28.720 29.762 0.236 0.000 1.132 20 H HN 0.507 nan 8.280 nan 0.000 0.323 21 R N 0.753 121.359 120.500 0.177 0.000 2.596 21 R HA 0.143 4.431 4.340 -0.086 0.000 0.369 21 R C 1.250 177.584 176.300 0.056 0.000 1.042 21 R CA 0.031 56.210 56.100 0.131 0.000 1.120 21 R CB 0.553 30.981 30.300 0.212 0.000 1.353 21 R HN 0.335 nan 8.270 nan 0.000 0.564 22 E N 0.990 121.211 120.200 0.035 0.000 2.118 22 E HA -0.213 4.086 4.350 -0.086 0.000 0.195 22 E C 1.814 178.418 176.600 0.005 0.000 0.992 22 E CA 1.335 57.743 56.400 0.015 0.000 0.804 22 E CB 0.097 29.796 29.700 -0.001 0.000 0.741 22 E HN 0.304 nan 8.360 nan 0.000 0.458 23 Q N 0.179 119.973 119.800 -0.010 0.000 2.046 23 Q HA -0.220 4.068 4.340 -0.086 0.000 0.200 23 Q C 1.897 177.861 176.000 -0.061 0.000 0.975 23 Q CA 1.325 57.109 55.803 -0.031 0.000 0.836 23 Q CB 0.103 28.819 28.738 -0.037 0.000 0.896 23 Q HN 0.168 nan 8.270 nan 0.000 0.428 24 Q N 0.144 119.866 119.800 -0.129 0.000 2.119 24 Q HA -0.119 4.169 4.340 -0.086 0.000 0.201 24 Q C 1.839 177.828 176.000 -0.018 0.000 0.972 24 Q CA 1.071 56.756 55.803 -0.197 0.000 0.847 24 Q CB -0.164 28.247 28.738 -0.545 0.000 0.903 24 Q HN 0.332 nan 8.270 nan 0.000 0.433 25 L N 0.315 121.556 121.223 0.031 0.000 2.109 25 L HA -0.156 4.132 4.340 -0.086 0.000 0.207 25 L C 2.277 179.189 176.870 0.069 0.000 1.086 25 L CA 1.781 56.671 54.840 0.084 0.000 0.760 25 L CB -0.524 41.586 42.059 0.084 0.000 0.910 25 L HN 0.277 nan 8.230 nan 0.000 0.437 26 Q N -0.882 118.942 119.800 0.040 0.000 2.061 26 Q HA -0.286 4.002 4.340 -0.086 0.000 0.204 26 Q C 2.185 178.207 176.000 0.037 0.000 0.984 26 Q CA 2.159 57.984 55.803 0.037 0.000 0.846 26 Q CB -0.151 28.600 28.738 0.021 0.000 0.902 26 Q HN 0.659 nan 8.270 nan 0.000 0.421 27 Q N 0.143 119.958 119.800 0.025 0.000 2.096 27 Q HA -0.154 4.134 4.340 -0.086 0.000 0.204 27 Q C 2.279 178.307 176.000 0.046 0.000 0.982 27 Q CA 1.486 57.307 55.803 0.030 0.000 0.850 27 Q CB -0.078 28.670 28.738 0.016 0.000 0.901 27 Q HN 0.429 nan 8.270 nan 0.000 0.422 28 L N 0.315 121.576 121.223 0.063 0.000 2.017 28 L HA -0.239 4.050 4.340 -0.086 0.000 0.208 28 L C 2.072 178.958 176.870 0.026 0.000 1.073 28 L CA 1.506 56.386 54.840 0.067 0.000 0.745 28 L CB -0.331 41.804 42.059 0.126 0.000 0.894 28 L HN 0.310 nan 8.230 nan 0.000 0.432 29 D N 0.164 120.598 120.400 0.058 0.000 2.123 29 D HA -0.226 4.362 4.640 -0.086 0.000 0.196 29 D C 2.142 178.462 176.300 0.032 0.000 0.992 29 D CA 1.340 55.382 54.000 0.071 0.000 0.833 29 D CB 0.025 40.901 40.800 0.127 0.000 0.954 29 D HN 0.252 nan 8.370 nan 0.000 0.455 30 I N -0.053 120.537 120.570 0.033 0.000 2.226 30 I HA -0.236 3.882 4.170 -0.086 0.000 0.245 30 I C 2.222 178.341 176.117 0.004 0.000 1.100 30 I CA 0.716 62.031 61.300 0.025 0.000 1.374 30 I CB -0.143 37.875 38.000 0.030 0.000 1.057 30 I HN 0.157 nan 8.210 nan 0.000 0.413 31 L N -0.261 120.953 121.223 -0.015 0.000 2.093 31 L HA -0.164 4.125 4.340 -0.086 0.000 0.208 31 L C 2.188 179.003 176.870 -0.093 0.000 1.085 31 L CA 1.286 56.087 54.840 -0.065 0.000 0.755 31 L CB -0.297 41.705 42.059 -0.097 0.000 0.904 31 L HN 0.277 nan 8.230 nan 0.000 0.435 32 L N -1.762 119.381 121.223 -0.133 0.000 2.537 32 L HA 0.191 4.479 4.340 -0.086 0.000 0.224 32 L C 2.537 179.284 176.870 -0.205 0.000 1.065 32 L CA 0.427 55.135 54.840 -0.220 0.000 0.860 32 L CB -0.533 41.285 42.059 -0.401 0.000 1.086 32 L HN 0.158 nan 8.230 nan 0.000 0.482 33 G N 0.739 109.418 108.800 -0.203 0.000 2.446 33 G HA2 -0.291 3.617 3.960 -0.086 0.000 0.217 33 G HA3 -0.291 3.617 3.960 -0.086 0.000 0.217 33 G C 1.320 176.211 174.900 -0.016 0.000 1.168 33 G CA 0.891 45.864 45.100 -0.212 0.000 0.771 33 G HN 0.267 nan 8.290 nan 0.000 0.551 34 N N -0.215 118.527 118.700 0.070 0.000 2.069 34 N HA -0.124 4.564 4.740 -0.086 0.000 0.191 34 N C 1.720 177.318 175.510 0.146 0.000 1.031 34 N CA 1.200 54.316 53.050 0.112 0.000 0.852 34 N CB -0.520 38.041 38.487 0.124 0.000 1.018 34 N HN 0.627 nan 8.380 nan 0.000 0.423 35 W N 1.737 123.031 121.300 -0.010 0.000 2.363 35 W HA -0.002 4.606 4.660 -0.086 0.000 0.296 35 W C 1.897 178.343 176.519 -0.122 0.000 1.212 35 W CA 0.859 58.170 57.345 -0.057 0.000 1.260 35 W CB -0.266 29.110 29.460 -0.141 0.000 1.131 35 W HN -0.006 nan 8.180 nan 0.000 0.530 36 L N 0.178 121.466 121.223 0.109 0.000 2.083 36 L HA -0.179 4.110 4.340 -0.086 0.000 0.209 36 L C 2.653 179.475 176.870 -0.080 0.000 1.083 36 L CA 1.406 56.226 54.840 -0.033 0.000 0.752 36 L CB -0.770 41.147 42.059 -0.236 0.000 0.899 36 L HN -0.065 nan 8.230 nan 0.000 0.433 37 R N -0.116 120.374 120.500 -0.016 0.000 2.092 37 R HA -0.010 4.278 4.340 -0.086 0.000 0.231 37 R C 0.110 176.355 176.300 -0.092 0.000 1.119 37 R CA 0.816 56.917 56.100 0.001 0.000 0.970 37 R CB 0.042 30.378 30.300 0.059 0.000 0.864 37 R HN 0.338 nan 8.270 nan 0.000 0.440 38 N N 0.377 118.990 118.700 -0.145 0.000 2.710 38 N HA 0.204 4.893 4.740 -0.086 0.000 0.244 38 N C -2.802 172.489 175.510 -0.364 0.000 1.321 38 N CA -1.022 51.919 53.050 -0.180 0.000 0.758 38 N CB 1.945 40.428 38.487 -0.007 0.000 1.284 38 N HN 0.027 nan 8.380 nan 0.000 0.530 39 P HA 0.231 nan 4.420 nan 0.000 0.274 39 P C 0.858 177.444 177.300 -1.191 0.000 1.237 39 P CA 0.519 62.656 63.100 -1.606 0.000 0.793 39 P CB 1.092 31.431 31.700 -2.269 0.000 0.977 40 G N 0.820 109.181 108.800 -0.731 0.000 2.179 40 G HA2 -0.181 3.727 3.960 -0.086 0.000 0.220 40 G HA3 -0.181 3.727 3.960 -0.086 0.000 0.220 40 G C 0.739 175.644 174.900 0.008 0.000 0.990 40 G CA -0.200 44.883 45.100 -0.029 0.000 0.646 40 G HN 0.682 nan 8.290 nan 0.000 0.517 41 H N 0.068 119.348 119.070 0.350 0.000 2.592 41 H HA 0.182 4.686 4.556 -0.086 0.000 0.265 41 H C 1.184 176.790 175.328 0.464 0.000 0.955 41 H CA 1.296 57.587 56.048 0.405 0.000 1.175 41 H CB 0.540 30.447 29.762 0.240 0.000 1.433 41 H HN 0.861 nan 8.280 nan 0.000 0.537 42 H N -2.163 117.090 119.070 0.305 0.000 2.981 42 H HA 0.080 4.584 4.556 -0.086 0.000 0.327 42 H C -1.780 173.417 175.328 -0.219 0.000 1.342 42 H CA -0.891 54.973 56.048 -0.306 0.000 1.123 42 H CB 0.747 30.430 29.762 -0.132 0.000 1.851 42 H HN 0.106 nan 8.280 nan 0.000 0.531 43 Y N 2.500 122.320 120.300 -0.800 0.000 2.504 43 Y HA 0.342 4.840 4.550 -0.086 0.000 0.339 43 Y C -2.719 172.832 175.900 -0.583 0.000 0.974 43 Y CA -2.240 55.526 58.100 -0.557 0.000 1.232 43 Y CB 1.203 39.493 38.460 -0.284 0.000 1.108 43 Y HN 0.306 nan 8.280 nan 0.000 0.509 44 P HA 0.211 nan 4.420 nan 0.000 0.281 44 P C -1.421 175.456 177.300 -0.704 0.000 1.252 44 P CA -0.207 62.452 63.100 -0.735 0.000 0.778 44 P CB 0.831 32.070 31.700 -0.767 0.000 0.895 45 R N 1.975 122.049 120.500 -0.709 0.000 2.584 45 R HA 0.899 5.187 4.340 -0.086 0.000 0.276 45 R C -1.744 174.391 176.300 -0.274 0.000 1.046 45 R CA -1.177 54.638 56.100 -0.474 0.000 0.906 45 R CB 0.894 30.868 30.300 -0.543 0.000 1.215 45 R HN 0.390 nan 8.270 nan 0.000 0.449 46 A N 0.792 123.567 122.820 -0.075 0.000 2.527 46 A HA 0.826 5.095 4.320 -0.086 0.000 0.293 46 A C -1.104 176.536 177.584 0.092 0.000 1.117 46 A CA -0.730 51.343 52.037 0.060 0.000 0.723 46 A CB 2.158 21.202 19.000 0.074 0.000 1.313 46 A HN 0.670 nan 8.150 nan 0.000 0.411 47 T N 1.817 116.447 114.554 0.126 0.000 2.841 47 T HA 0.544 4.842 4.350 -0.086 0.000 0.285 47 T C -0.721 174.073 174.700 0.157 0.000 0.991 47 T CA -0.185 61.986 62.100 0.117 0.000 0.966 47 T CB 0.546 69.475 68.868 0.102 0.000 0.962 47 T HN 0.450 nan 8.240 nan 0.000 0.438 48 L N 4.561 125.876 121.223 0.153 0.000 2.272 48 L HA 0.623 4.912 4.340 -0.086 0.000 0.289 48 L C -0.626 176.327 176.870 0.138 0.000 1.032 48 L CA -0.788 54.180 54.840 0.213 0.000 0.810 48 L CB 0.864 42.977 42.059 0.090 0.000 1.205 48 L HN 0.378 nan 8.230 nan 0.000 0.422 49 L N 3.019 124.384 121.223 0.237 0.000 2.386 49 L HA 0.953 5.241 4.340 -0.086 0.000 0.271 49 L C 0.056 177.053 176.870 0.211 0.000 0.993 49 L CA -0.528 54.414 54.840 0.170 0.000 0.819 49 L CB 2.192 44.338 42.059 0.145 0.000 1.294 49 L HN 0.765 nan 8.230 nan 0.000 0.414 50 G N 1.398 110.286 108.800 0.147 0.000 2.377 50 G HA2 0.341 4.249 3.960 -0.086 0.000 0.297 50 G HA3 0.341 4.249 3.960 -0.086 0.000 0.297 50 G C -1.430 173.539 174.900 0.115 0.000 1.547 50 G CA -1.077 44.102 45.100 0.132 0.000 0.833 50 G HN 0.705 nan 8.290 nan 0.000 0.583 51 R N 0.089 120.608 120.500 0.032 0.000 2.747 51 R HA 0.572 4.860 4.340 -0.086 0.000 0.278 51 R C -2.475 173.817 176.300 -0.014 0.000 1.153 51 R CA -1.031 55.024 56.100 -0.075 0.000 1.206 51 R CB -0.526 29.709 30.300 -0.107 0.000 1.161 51 R HN 0.283 nan 8.270 nan 0.000 0.589 52 P HA 0.079 nan 4.420 nan 0.000 0.267 52 P C 0.121 177.452 177.300 0.052 0.000 1.205 52 P CA 1.143 64.260 63.100 0.028 0.000 0.765 52 P CB 0.858 32.550 31.700 -0.012 0.000 0.828 53 G N 2.236 111.090 108.800 0.090 0.000 2.141 53 G HA2 -0.245 3.664 3.960 -0.086 0.000 0.242 53 G HA3 -0.245 3.664 3.960 -0.086 0.000 0.242 53 G C 0.587 175.612 174.900 0.208 0.000 0.982 53 G CA 0.413 45.593 45.100 0.134 0.000 0.662 53 G HN 0.621 nan 8.290 nan 0.000 0.527 54 T N -1.947 112.678 114.554 0.118 0.000 3.235 54 T HA 0.476 4.774 4.350 -0.086 0.000 0.251 54 T C 1.967 176.782 174.700 0.191 0.000 1.060 54 T CA 1.115 63.237 62.100 0.036 0.000 0.949 54 T CB 0.431 69.277 68.868 -0.037 0.000 1.020 54 T HN 2.120 nan 8.240 nan 0.000 0.564 55 G N 1.874 110.814 108.800 0.235 0.000 2.136 55 G HA2 -0.304 3.604 3.960 -0.086 0.000 0.242 55 G HA3 -0.304 3.604 3.960 -0.086 0.000 0.242 55 G C 0.788 175.724 174.900 0.060 0.000 0.989 55 G CA 0.417 45.674 45.100 0.261 0.000 0.682 55 G HN 0.564 nan 8.290 nan 0.000 0.522 56 K N -0.565 119.659 120.400 -0.292 0.000 2.002 56 K HA -0.043 4.225 4.320 -0.086 0.000 0.209 56 K C 2.597 179.100 176.600 -0.163 0.000 1.048 56 K CA 1.824 57.710 56.287 -0.668 0.000 0.930 56 K CB -0.390 31.700 32.500 -0.683 0.000 0.714 56 K HN 0.305 nan 8.250 nan 0.000 0.438 57 T N 1.258 115.791 114.554 -0.036 0.000 2.746 57 T HA -0.113 4.185 4.350 -0.086 0.000 0.267 57 T C 1.961 176.703 174.700 0.071 0.000 1.039 57 T CA 1.089 63.224 62.100 0.059 0.000 1.142 57 T CB -0.232 68.678 68.868 0.070 0.000 0.866 57 T HN 0.015 nan 8.240 nan 0.000 0.444 58 V N 1.159 121.115 119.914 0.071 0.000 2.427 58 V HA -0.185 3.884 4.120 -0.086 0.000 0.248 58 V C 2.557 178.721 176.094 0.117 0.000 1.051 58 V CA 2.178 64.524 62.300 0.077 0.000 1.048 58 V CB -0.852 31.019 31.823 0.080 0.000 0.666 58 V HN 0.539 nan 8.190 nan 0.000 0.456 59 T N 0.342 115.005 114.554 0.181 0.000 2.746 59 T HA -0.151 4.147 4.350 -0.086 0.000 0.267 59 T C 1.814 176.647 174.700 0.223 0.000 1.039 59 T CA 1.923 64.171 62.100 0.246 0.000 1.142 59 T CB -0.285 68.853 68.868 0.450 0.000 0.866 59 T HN 0.380 nan 8.240 nan 0.000 0.444 60 L N 0.344 121.700 121.223 0.222 0.000 2.083 60 L HA -0.084 4.205 4.340 -0.086 0.000 0.209 60 L C 2.921 179.916 176.870 0.209 0.000 1.083 60 L CA 1.337 56.331 54.840 0.255 0.000 0.752 60 L CB -0.299 41.916 42.059 0.260 0.000 0.899 60 L HN 0.180 nan 8.230 nan 0.000 0.433 61 R N -0.273 120.310 120.500 0.139 0.000 2.092 61 R HA -0.204 4.084 4.340 -0.086 0.000 0.231 61 R C 2.247 178.599 176.300 0.085 0.000 1.119 61 R CA 1.278 57.427 56.100 0.081 0.000 0.970 61 R CB -0.205 30.111 30.300 0.027 0.000 0.864 61 R HN 0.127 nan 8.270 nan 0.000 0.440 62 K N 1.392 121.843 120.400 0.085 0.000 2.057 62 K HA -0.078 4.190 4.320 -0.086 0.000 0.206 62 K C 1.959 178.613 176.600 0.090 0.000 1.050 62 K CA 0.928 57.251 56.287 0.059 0.000 0.935 62 K CB -0.473 32.061 32.500 0.057 0.000 0.715 62 K HN 0.037 nan 8.250 nan 0.000 0.439 63 L N 0.410 121.728 121.223 0.158 0.000 1.989 63 L HA -0.225 4.063 4.340 -0.086 0.000 0.211 63 L C 2.065 179.083 176.870 0.247 0.000 1.071 63 L CA 2.255 57.225 54.840 0.217 0.000 0.749 63 L CB -1.071 41.138 42.059 0.250 0.000 0.890 63 L HN 0.580 nan 8.230 nan 0.000 0.431 64 W N 1.314 122.617 121.300 0.004 0.000 2.321 64 W HA -0.304 4.304 4.660 -0.087 0.000 0.306 64 W C 2.312 178.798 176.519 -0.056 0.000 1.217 64 W CA 1.983 59.254 57.345 -0.123 0.000 1.257 64 W CB -0.200 28.846 29.460 -0.690 0.000 1.145 64 W HN 0.429 nan 8.180 nan 0.000 0.509 65 E N 0.452 120.583 120.200 -0.115 0.000 2.118 65 E HA -0.253 4.045 4.350 -0.086 0.000 0.195 65 E C 2.295 178.748 176.600 -0.246 0.000 0.992 65 E CA 1.699 57.983 56.400 -0.193 0.000 0.804 65 E CB -0.535 29.117 29.700 -0.080 0.000 0.741 65 E HN 0.353 nan 8.360 nan 0.000 0.458 66 L N -0.601 120.518 121.223 -0.174 0.000 2.291 66 L HA -0.103 4.185 4.340 -0.086 0.000 0.214 66 L C 1.464 178.068 176.870 -0.442 0.000 1.120 66 L CA 0.683 55.368 54.840 -0.258 0.000 0.799 66 L CB -0.052 41.886 42.059 -0.202 0.000 0.925 66 L HN 0.194 nan 8.230 nan 0.000 0.446 67 Y N -1.202 118.883 120.300 -0.358 0.000 2.444 67 Y HA 0.090 4.588 4.550 -0.086 0.000 0.249 67 Y C 2.249 177.773 175.900 -0.627 0.000 1.134 67 Y CA -0.111 57.757 58.100 -0.388 0.000 1.261 67 Y CB 0.235 38.524 38.460 -0.284 0.000 1.143 67 Y HN -0.061 nan 8.280 nan 0.000 0.523 68 K N 0.374 120.295 120.400 -0.798 0.000 2.074 68 K HA -0.199 4.069 4.320 -0.086 0.000 0.209 68 K C 0.486 176.846 176.600 -0.399 0.000 1.048 68 K CA 1.909 57.605 56.287 -0.985 0.000 0.926 68 K CB -0.031 32.060 32.500 -0.682 0.000 0.713 68 K HN 0.288 nan 8.250 nan 0.000 0.444 69 D N -0.341 119.894 120.400 -0.274 0.000 2.349 69 D HA 0.014 4.603 4.640 -0.086 0.000 0.214 69 D C 0.313 176.548 176.300 -0.109 0.000 1.063 69 D CA 0.512 54.426 54.000 -0.144 0.000 0.847 69 D CB 0.543 41.270 40.800 -0.123 0.000 0.933 69 D HN 0.197 nan 8.370 nan 0.000 0.513 70 K N 0.003 120.331 120.400 -0.120 0.000 2.564 70 K HA 0.147 4.415 4.320 -0.086 0.000 0.205 70 K C 0.297 176.899 176.600 0.005 0.000 1.053 70 K CA -0.072 56.177 56.287 -0.063 0.000 1.072 70 K CB 1.742 34.183 32.500 -0.099 0.000 0.822 70 K HN -0.158 nan 8.250 nan 0.000 0.497 71 T N -0.149 114.407 114.554 0.003 0.000 2.868 71 T HA 0.141 4.439 4.350 -0.086 0.000 0.306 71 T C 0.646 175.389 174.700 0.072 0.000 1.224 71 T CA -0.436 61.688 62.100 0.041 0.000 1.012 71 T CB 1.797 70.725 68.868 0.100 0.000 1.221 71 T HN 0.164 nan 8.240 nan 0.000 0.499 72 T N 0.282 114.866 114.554 0.050 0.000 3.060 72 T HA 0.518 4.816 4.350 -0.086 0.000 0.249 72 T C 0.992 175.813 174.700 0.202 0.000 1.079 72 T CA 0.288 62.451 62.100 0.104 0.000 1.013 72 T CB -0.085 68.818 68.868 0.058 0.000 0.975 72 T HN 0.797 nan 8.240 nan 0.000 0.518 73 A N 2.316 125.280 122.820 0.239 0.000 2.425 73 A HA 0.548 4.816 4.320 -0.086 0.000 0.242 73 A C 0.348 178.221 177.584 0.482 0.000 1.077 73 A CA -0.577 51.691 52.037 0.385 0.000 0.781 73 A CB 0.303 19.606 19.000 0.504 0.000 1.020 73 A HN 0.367 nan 8.150 nan 0.000 0.494 74 R N 0.665 121.400 120.500 0.391 0.000 2.294 74 R HA 0.286 4.574 4.340 -0.086 0.000 0.319 74 R C -1.329 175.054 176.300 0.139 0.000 0.984 74 R CA -0.384 55.876 56.100 0.266 0.000 0.861 74 R CB 0.939 31.331 30.300 0.153 0.000 1.104 74 R HN 0.610 nan 8.270 nan 0.000 0.451 75 F N 3.674 123.384 119.950 -0.400 0.000 2.413 75 F HA 0.192 4.667 4.527 -0.086 0.000 0.359 75 F C -0.374 175.128 175.800 -0.496 0.000 1.122 75 F CA -1.019 56.510 58.000 -0.786 0.000 1.160 75 F CB 0.734 38.606 39.000 -1.880 0.000 1.146 75 F HN 0.103 nan 8.300 nan 0.000 0.514 76 V N 8.814 128.321 119.914 -0.678 0.000 2.257 76 V HA 0.104 4.172 4.120 -0.086 0.000 0.269 76 V C -0.814 174.812 176.094 -0.779 0.000 1.040 76 V CA -0.791 61.151 62.300 -0.596 0.000 0.813 76 V CB 0.095 31.708 31.823 -0.350 0.000 1.065 76 V HN 0.611 nan 8.190 nan 0.000 0.457 77 Y N 6.144 125.835 120.300 -1.015 0.000 2.365 77 Y HA 0.553 5.051 4.550 -0.086 0.000 0.340 77 Y C -0.192 175.399 175.900 -0.514 0.000 1.016 77 Y CA -0.763 56.810 58.100 -0.879 0.000 1.196 77 Y CB 0.756 38.643 38.460 -0.955 0.000 1.167 77 Y HN 0.405 nan 8.280 nan 0.000 0.509 78 I N 6.908 126.883 120.570 -0.992 0.000 2.354 78 I HA 0.122 4.240 4.170 -0.086 0.000 0.286 78 I C -0.453 175.226 176.117 -0.730 0.000 1.007 78 I CA -0.797 60.086 61.300 -0.696 0.000 1.167 78 I CB 0.853 38.512 38.000 -0.568 0.000 1.320 78 I HN 0.648 nan 8.210 nan 0.000 0.458 79 N N 4.825 123.298 118.700 -0.378 0.000 2.415 79 N HA 0.161 4.849 4.740 -0.086 0.000 0.246 79 N C 1.229 176.666 175.510 -0.121 0.000 1.078 79 N CA -0.004 52.911 53.050 -0.225 0.000 0.942 79 N CB 1.440 39.959 38.487 0.054 0.000 1.140 79 N HN 0.756 nan 8.380 nan 0.000 0.501 80 G N 2.672 111.345 108.800 -0.213 0.000 2.559 80 G HA2 -0.229 3.680 3.960 -0.086 0.000 0.216 80 G HA3 -0.229 3.680 3.960 -0.086 0.000 0.216 80 G C 0.953 175.740 174.900 -0.189 0.000 1.126 80 G CA 0.094 45.063 45.100 -0.219 0.000 0.778 80 G HN 0.639 nan 8.290 nan 0.000 0.543 81 F N 0.858 120.655 119.950 -0.256 0.000 2.186 81 F HA 0.122 4.598 4.527 -0.085 0.000 0.299 81 F C 2.200 177.871 175.800 -0.214 0.000 1.090 81 F CA 1.051 58.930 58.000 -0.203 0.000 1.307 81 F CB 0.109 39.029 39.000 -0.134 0.000 1.019 81 F HN 0.121 nan 8.300 nan 0.000 0.489 82 I N -1.706 118.732 120.570 -0.220 0.000 2.512 82 I HA -0.124 3.995 4.170 -0.086 0.000 0.247 82 I C -0.131 175.582 176.117 -0.675 0.000 1.094 82 I CA 0.316 61.307 61.300 -0.515 0.000 1.427 82 I CB -0.269 37.326 38.000 -0.676 0.000 1.149 82 I HN -0.208 nan 8.210 nan 0.000 0.438 83 Y N 1.133 121.328 120.300 -0.176 0.000 2.434 83 Y HA 0.390 4.889 4.550 -0.086 0.000 0.341 83 Y C 1.053 176.834 175.900 -0.199 0.000 0.965 83 Y CA -0.496 57.490 58.100 -0.190 0.000 1.205 83 Y CB 0.773 39.102 38.460 -0.219 0.000 1.121 83 Y HN -0.081 nan 8.280 nan 0.000 0.507 84 R N 1.009 121.468 120.500 -0.069 0.000 2.257 84 R HA 0.093 4.381 4.340 -0.086 0.000 0.195 84 R C -0.112 176.173 176.300 -0.026 0.000 0.921 84 R CA 0.069 56.118 56.100 -0.084 0.000 1.069 84 R CB 0.285 30.509 30.300 -0.128 0.000 1.115 84 R HN 0.678 nan 8.270 nan 0.000 0.571 85 N N -0.701 117.997 118.700 -0.003 0.000 2.485 85 N HA 0.034 4.723 4.740 -0.086 0.000 0.280 85 N C 0.372 175.929 175.510 0.078 0.000 1.205 85 N CA -0.650 52.432 53.050 0.054 0.000 0.959 85 N CB 0.321 38.838 38.487 0.049 0.000 1.206 85 N HN -0.197 nan 8.380 nan 0.000 0.545 86 F N 0.374 120.336 119.950 0.020 0.000 2.087 86 F HA -0.233 4.242 4.527 -0.086 0.000 0.299 86 F C 1.924 177.686 175.800 -0.062 0.000 1.100 86 F CA 1.991 60.008 58.000 0.029 0.000 1.226 86 F CB -0.658 38.344 39.000 0.004 0.000 0.983 86 F HN 0.561 nan 8.300 nan 0.000 0.479 87 T N 0.403 114.947 114.554 -0.017 0.000 2.746 87 T HA -0.167 4.131 4.350 -0.086 0.000 0.267 87 T C 2.190 176.760 174.700 -0.218 0.000 1.039 87 T CA 1.427 63.425 62.100 -0.170 0.000 1.142 87 T CB -0.852 68.028 68.868 0.021 0.000 0.866 87 T HN 0.385 nan 8.240 nan 0.000 0.444 88 A N 0.985 123.746 122.820 -0.098 0.000 1.877 88 A HA -0.016 4.253 4.320 -0.086 0.000 0.216 88 A C 2.283 179.769 177.584 -0.164 0.000 1.186 88 A CA 1.263 53.284 52.037 -0.027 0.000 0.620 88 A CB -0.744 18.310 19.000 0.090 0.000 0.822 88 A HN 0.513 nan 8.150 nan 0.000 0.443 89 I N -1.090 119.332 120.570 -0.247 0.000 2.202 89 I HA -0.196 3.923 4.170 -0.086 0.000 0.242 89 I C 2.331 178.149 176.117 -0.497 0.000 1.091 89 I CA 1.203 62.264 61.300 -0.398 0.000 1.368 89 I CB -0.224 37.547 38.000 -0.381 0.000 1.058 89 I HN 0.332 nan 8.210 nan 0.000 0.410 90 I N 1.202 121.411 120.570 -0.603 0.000 2.286 90 I HA -0.195 3.924 4.170 -0.086 0.000 0.248 90 I C 2.364 178.273 176.117 -0.346 0.000 1.115 90 I CA 1.635 62.593 61.300 -0.570 0.000 1.392 90 I CB -0.722 36.665 38.000 -1.022 0.000 1.065 90 I HN 0.169 nan 8.210 nan 0.000 0.418 91 G N -0.555 108.061 108.800 -0.306 0.000 2.440 91 G HA2 -0.339 3.570 3.960 -0.086 0.000 0.218 91 G HA3 -0.339 3.570 3.960 -0.086 0.000 0.218 91 G C 1.579 176.301 174.900 -0.297 0.000 1.154 91 G CA 1.065 46.084 45.100 -0.136 0.000 0.767 91 G HN 0.438 nan 8.290 nan 0.000 0.552 92 E N 0.502 120.431 120.200 -0.451 0.000 2.152 92 E HA 0.006 4.304 4.350 -0.086 0.000 0.192 92 E C 2.401 178.733 176.600 -0.447 0.000 0.983 92 E CA 0.532 56.583 56.400 -0.581 0.000 0.818 92 E CB -0.342 28.692 29.700 -1.110 0.000 0.758 92 E HN 0.514 nan 8.360 nan 0.000 0.467 93 I N 0.293 120.622 120.570 -0.401 0.000 2.226 93 I HA -0.252 3.866 4.170 -0.086 0.000 0.245 93 I C 2.336 178.312 176.117 -0.235 0.000 1.100 93 I CA 1.059 62.175 61.300 -0.307 0.000 1.374 93 I CB -0.388 37.457 38.000 -0.258 0.000 1.057 93 I HN 0.202 nan 8.210 nan 0.000 0.413 94 A N 0.611 123.298 122.820 -0.222 0.000 1.902 94 A HA -0.248 4.021 4.320 -0.086 0.000 0.217 94 A C 2.452 179.850 177.584 -0.309 0.000 1.181 94 A CA 1.679 53.569 52.037 -0.244 0.000 0.623 94 A CB -0.638 18.188 19.000 -0.289 0.000 0.818 94 A HN 0.333 nan 8.150 nan 0.000 0.443 95 R N -0.467 119.839 120.500 -0.323 0.000 2.081 95 R HA -0.117 4.171 4.340 -0.086 0.000 0.235 95 R C 2.483 178.659 176.300 -0.207 0.000 1.131 95 R CA 1.728 57.667 56.100 -0.269 0.000 0.960 95 R CB -0.313 29.834 30.300 -0.254 0.000 0.856 95 R HN 0.525 nan 8.270 nan 0.000 0.436 96 S N -0.092 115.477 115.700 -0.219 0.000 2.423 96 S HA -0.052 4.366 4.470 -0.086 0.000 0.231 96 S C 1.415 175.936 174.600 -0.132 0.000 1.014 96 S CA 0.667 58.760 58.200 -0.178 0.000 0.965 96 S CB 0.062 63.126 63.200 -0.227 0.000 0.785 96 S HN 0.259 nan 8.310 nan 0.000 0.495 97 L N 2.390 123.533 121.223 -0.134 0.000 2.628 97 L HA 0.406 4.695 4.340 -0.086 0.000 0.229 97 L C 0.332 177.148 176.870 -0.090 0.000 1.137 97 L CA 0.223 55.010 54.840 -0.088 0.000 0.909 97 L CB -1.138 40.872 42.059 -0.082 0.000 1.137 97 L HN 0.278 nan 8.230 nan 0.000 0.470 98 N N 1.036 119.662 118.700 -0.122 0.000 2.688 98 N HA -0.237 4.451 4.740 -0.086 0.000 0.258 98 N C -0.222 175.193 175.510 -0.158 0.000 1.016 98 N CA 0.689 53.667 53.050 -0.120 0.000 0.747 98 N CB -1.014 37.442 38.487 -0.051 0.000 0.895 98 N HN 0.294 nan 8.380 nan 0.000 0.543 99 I N 1.332 121.735 120.570 -0.279 0.000 2.330 99 I HA 0.263 4.381 4.170 -0.086 0.000 0.289 99 I C -1.933 173.991 176.117 -0.322 0.000 1.001 99 I CA -1.821 59.200 61.300 -0.464 0.000 1.193 99 I CB 1.438 39.106 38.000 -0.553 0.000 1.345 99 I HN -0.144 nan 8.210 nan 0.000 0.461 100 P HA 0.195 nan 4.420 nan 0.000 0.275 100 P C -0.809 176.553 177.300 0.104 0.000 1.227 100 P CA 0.110 63.170 63.100 -0.068 0.000 0.781 100 P CB 0.374 32.092 31.700 0.029 0.000 0.906 101 F N 2.730 122.690 119.950 0.017 0.000 2.377 101 F HA 0.358 4.834 4.527 -0.086 0.000 0.328 101 F C -1.082 174.731 175.800 0.020 0.000 1.094 101 F CA -2.166 55.859 58.000 0.042 0.000 1.093 101 F CB 0.508 39.561 39.000 0.088 0.000 1.214 101 F HN 0.213 nan 8.300 nan 0.000 0.518 102 P HA 0.182 nan 4.420 nan 0.000 0.274 102 P C 0.328 177.663 177.300 0.058 0.000 1.237 102 P CA -0.507 62.638 63.100 0.075 0.000 0.793 102 P CB 0.873 32.571 31.700 -0.003 0.000 0.977 103 R N 1.155 121.676 120.500 0.035 0.000 2.070 103 R HA -0.101 4.187 4.340 -0.086 0.000 0.233 103 R C 0.817 177.118 176.300 0.002 0.000 1.137 103 R CA 0.910 57.026 56.100 0.027 0.000 0.945 103 R CB -0.122 30.189 30.300 0.018 0.000 0.845 103 R HN 0.566 nan 8.270 nan 0.000 0.430 104 R N 0.283 120.768 120.500 -0.025 0.000 2.811 104 R HA 0.128 4.416 4.340 -0.086 0.000 0.265 104 R C -0.068 176.178 176.300 -0.090 0.000 1.026 104 R CA 0.239 56.308 56.100 -0.051 0.000 1.142 104 R CB 0.055 30.317 30.300 -0.064 0.000 1.027 104 R HN 0.177 nan 8.270 nan 0.000 0.465 105 G N 2.099 110.845 108.800 -0.089 0.000 2.403 105 G HA2 0.382 4.290 3.960 -0.086 0.000 0.259 105 G HA3 0.382 4.290 3.960 -0.086 0.000 0.259 105 G C -0.404 174.367 174.900 -0.216 0.000 1.244 105 G CA -0.880 44.149 45.100 -0.118 0.000 0.849 105 G HN 0.405 nan 8.290 nan 0.000 0.532 106 L N 1.722 122.710 121.223 -0.392 0.000 2.331 106 L HA 0.423 4.711 4.340 -0.086 0.000 0.275 106 L C 1.051 177.686 176.870 -0.391 0.000 1.022 106 L CA -0.884 53.625 54.840 -0.553 0.000 0.812 106 L CB 1.997 43.385 42.059 -1.118 0.000 1.257 106 L HN 0.709 nan 8.230 nan 0.000 0.435 107 S N 1.980 117.531 115.700 -0.249 0.000 2.608 107 S HA 0.185 4.603 4.470 -0.086 0.000 0.261 107 S C 1.077 175.666 174.600 -0.019 0.000 1.314 107 S CA -0.409 57.725 58.200 -0.109 0.000 0.992 107 S CB 1.154 64.294 63.200 -0.099 0.000 0.935 107 S HN 0.744 nan 8.310 nan 0.000 0.564 108 R N 0.348 120.851 120.500 0.005 0.000 2.091 108 R HA -0.150 4.139 4.340 -0.086 0.000 0.238 108 R C 1.079 177.316 176.300 -0.106 0.000 1.136 108 R CA 2.153 58.190 56.100 -0.106 0.000 0.959 108 R CB -0.723 29.295 30.300 -0.470 0.000 0.856 108 R HN 0.762 nan 8.270 nan 0.000 0.437 109 D N 0.257 120.586 120.400 -0.118 0.000 2.117 109 D HA -0.138 4.450 4.640 -0.086 0.000 0.198 109 D C 1.772 178.055 176.300 -0.029 0.000 0.982 109 D CA 1.179 55.128 54.000 -0.085 0.000 0.828 109 D CB -0.185 40.561 40.800 -0.090 0.000 0.967 109 D HN 0.402 nan 8.370 nan 0.000 0.464 110 E N -0.239 119.923 120.200 -0.063 0.000 2.058 110 E HA -0.146 4.153 4.350 -0.086 0.000 0.194 110 E C 2.086 178.659 176.600 -0.044 0.000 0.997 110 E CA 0.584 56.924 56.400 -0.100 0.000 0.801 110 E CB -0.213 29.358 29.700 -0.214 0.000 0.746 110 E HN 0.291 nan 8.360 nan 0.000 0.450 111 F N 0.770 120.717 119.950 -0.005 0.000 2.095 111 F HA -0.254 4.221 4.527 -0.086 0.000 0.298 111 F C 2.210 178.077 175.800 0.111 0.000 1.104 111 F CA 0.784 58.809 58.000 0.041 0.000 1.232 111 F CB -0.072 39.049 39.000 0.202 0.000 0.987 111 F HN 0.006 nan 8.300 nan 0.000 0.475 112 L N -0.663 120.768 121.223 0.347 0.000 2.046 112 L HA -0.230 4.058 4.340 -0.086 0.000 0.208 112 L C 2.735 179.681 176.870 0.128 0.000 1.077 112 L CA 1.037 56.004 54.840 0.213 0.000 0.747 112 L CB -0.942 41.172 42.059 0.090 0.000 0.896 112 L HN 0.131 nan 8.230 nan 0.000 0.432 113 A N -0.032 122.839 122.820 0.085 0.000 1.908 113 A HA -0.240 4.028 4.320 -0.086 0.000 0.218 113 A C 2.209 179.845 177.584 0.087 0.000 1.181 113 A CA 1.740 53.809 52.037 0.052 0.000 0.627 113 A CB -0.720 18.288 19.000 0.014 0.000 0.818 113 A HN 0.322 nan 8.150 nan 0.000 0.445 114 L N -0.680 120.615 121.223 0.120 0.000 2.042 114 L HA -0.137 4.152 4.340 -0.086 0.000 0.210 114 L C 2.268 179.279 176.870 0.235 0.000 1.076 114 L CA 2.155 57.106 54.840 0.185 0.000 0.749 114 L CB -0.616 41.559 42.059 0.193 0.000 0.893 114 L HN 0.399 nan 8.230 nan 0.000 0.432 115 L N -1.433 119.911 121.223 0.202 0.000 2.046 115 L HA -0.120 4.169 4.340 -0.086 0.000 0.208 115 L C 2.325 179.276 176.870 0.136 0.000 1.077 115 L CA 1.750 56.689 54.840 0.166 0.000 0.747 115 L CB -0.712 41.441 42.059 0.157 0.000 0.896 115 L HN 0.091 nan 8.230 nan 0.000 0.432 116 V N 0.128 120.103 119.914 0.102 0.000 2.295 116 V HA -0.300 3.768 4.120 -0.086 0.000 0.246 116 V C 2.634 178.757 176.094 0.049 0.000 1.049 116 V CA 2.042 64.374 62.300 0.055 0.000 1.024 116 V CB -0.730 31.109 31.823 0.026 0.000 0.648 116 V HN 0.643 nan 8.190 nan 0.000 0.447 117 E N -0.648 119.592 120.200 0.066 0.000 2.058 117 E HA -0.284 4.015 4.350 -0.086 0.000 0.194 117 E C 2.244 178.846 176.600 0.003 0.000 0.997 117 E CA 1.696 58.109 56.400 0.023 0.000 0.801 117 E CB -0.207 29.511 29.700 0.030 0.000 0.746 117 E HN 0.710 nan 8.360 nan 0.000 0.450 118 H N 0.252 119.330 119.070 0.014 0.000 2.353 118 H HA -0.098 4.406 4.556 -0.086 0.000 0.300 118 H C 2.457 177.773 175.328 -0.019 0.000 1.090 118 H CA 1.452 57.504 56.048 0.007 0.000 1.327 118 H CB 0.006 29.785 29.762 0.029 0.000 1.383 118 H HN 0.246 nan 8.280 nan 0.000 0.508 119 L N 0.171 121.449 121.223 0.091 0.000 2.046 119 L HA -0.196 4.092 4.340 -0.086 0.000 0.208 119 L C 2.876 179.696 176.870 -0.083 0.000 1.077 119 L CA 1.204 56.041 54.840 -0.004 0.000 0.747 119 L CB -0.305 41.752 42.059 -0.004 0.000 0.896 119 L HN 0.167 nan 8.230 nan 0.000 0.432 120 R N 0.010 120.471 120.500 -0.066 0.000 2.057 120 R HA -0.132 4.156 4.340 -0.086 0.000 0.229 120 R C 2.152 178.400 176.300 -0.088 0.000 1.136 120 R CA 1.246 57.292 56.100 -0.090 0.000 0.952 120 R CB 0.040 30.300 30.300 -0.067 0.000 0.848 120 R HN 0.210 nan 8.270 nan 0.000 0.430 121 E N 0.379 120.529 120.200 -0.084 0.000 2.274 121 E HA -0.114 4.184 4.350 -0.086 0.000 0.194 121 E C 1.630 178.181 176.600 -0.081 0.000 0.996 121 E CA 0.905 57.251 56.400 -0.091 0.000 0.840 121 E CB 0.058 29.683 29.700 -0.126 0.000 0.772 121 E HN 0.355 nan 8.360 nan 0.000 0.491 122 R N 0.725 121.182 120.500 -0.072 0.000 2.334 122 R HA 0.016 4.304 4.340 -0.086 0.000 0.216 122 R C -0.269 176.001 176.300 -0.050 0.000 0.905 122 R CA 0.130 56.206 56.100 -0.040 0.000 1.064 122 R CB 0.228 30.530 30.300 0.003 0.000 1.046 122 R HN -0.074 nan 8.270 nan 0.000 0.508 123 D N 1.109 121.451 120.400 -0.097 0.000 2.812 123 D HA -0.176 4.413 4.640 -0.086 0.000 0.237 123 D C -1.153 175.009 176.300 -0.230 0.000 1.162 123 D CA 0.679 54.580 54.000 -0.165 0.000 0.740 123 D CB -0.809 39.950 40.800 -0.068 0.000 1.000 123 D HN 0.177 nan 8.370 nan 0.000 0.416 124 L N 0.575 121.629 121.223 -0.281 0.000 2.334 124 L HA 0.634 4.922 4.340 -0.086 0.000 0.270 124 L C -0.177 176.452 176.870 -0.402 0.000 1.018 124 L CA -1.055 53.678 54.840 -0.178 0.000 0.811 124 L CB 1.370 43.411 42.059 -0.030 0.000 1.271 124 L HN 0.024 nan 8.230 nan 0.000 0.443 125 Y N 1.490 121.846 120.300 0.093 0.000 2.346 125 Y HA 0.477 4.975 4.550 -0.086 0.000 0.332 125 Y C -0.220 175.854 175.900 0.290 0.000 0.985 125 Y CA -0.480 57.716 58.100 0.161 0.000 1.112 125 Y CB 2.124 40.545 38.460 -0.065 0.000 1.170 125 Y HN 0.422 nan 8.280 nan 0.000 0.447 126 M N 5.868 125.762 119.600 0.490 0.000 2.149 126 M HA 0.426 4.854 4.480 -0.086 0.000 0.342 126 M C -1.694 174.899 176.300 0.489 0.000 1.068 126 M CA -0.621 54.903 55.300 0.374 0.000 0.991 126 M CB 0.898 33.612 32.600 0.189 0.000 1.596 126 M HN 0.787 nan 8.290 nan 0.000 0.439 127 F N 7.446 127.559 119.950 0.272 0.000 2.335 127 F HA 0.425 4.900 4.527 -0.086 0.000 0.365 127 F C -1.580 174.245 175.800 0.041 0.000 1.122 127 F CA -1.282 56.821 58.000 0.171 0.000 1.151 127 F CB 0.624 39.808 39.000 0.305 0.000 1.282 127 F HN 0.554 nan 8.300 nan 0.000 0.513 128 L N 8.042 129.306 121.223 0.068 0.000 2.264 128 L HA 0.488 4.776 4.340 -0.086 0.000 0.289 128 L C -1.284 175.439 176.870 -0.246 0.000 1.044 128 L CA -0.414 54.316 54.840 -0.184 0.000 0.807 128 L CB 1.360 43.354 42.059 -0.109 0.000 1.192 128 L HN 0.370 nan 8.230 nan 0.000 0.425 129 V N 6.928 126.574 119.914 -0.447 0.000 2.370 129 V HA 0.362 4.431 4.120 -0.086 0.000 0.283 129 V C 0.040 175.871 176.094 -0.437 0.000 1.023 129 V CA -0.506 61.576 62.300 -0.364 0.000 0.857 129 V CB 1.511 33.133 31.823 -0.335 0.000 0.985 129 V HN 0.572 nan 8.190 nan 0.000 0.443 130 L N 4.352 125.387 121.223 -0.312 0.000 2.353 130 L HA 0.441 4.729 4.340 -0.086 0.000 0.269 130 L C 0.013 176.702 176.870 -0.302 0.000 1.085 130 L CA -0.324 54.306 54.840 -0.350 0.000 0.938 130 L CB 0.664 42.562 42.059 -0.267 0.000 1.312 130 L HN 0.546 nan 8.230 nan 0.000 0.429 131 D N 2.564 122.722 120.400 -0.404 0.000 2.339 131 D HA 0.004 4.592 4.640 -0.086 0.000 0.245 131 D C 0.230 176.358 176.300 -0.286 0.000 1.115 131 D CA 0.143 53.977 54.000 -0.277 0.000 0.917 131 D CB 0.942 41.595 40.800 -0.245 0.000 1.192 131 D HN 0.404 nan 8.370 nan 0.000 0.428 132 D N 1.945 122.189 120.400 -0.261 0.000 2.740 132 D HA -0.196 4.393 4.640 -0.086 0.000 0.231 132 D C 0.549 176.374 176.300 -0.792 0.000 1.194 132 D CA 0.809 54.462 54.000 -0.578 0.000 0.673 132 D CB -0.967 39.507 40.800 -0.544 0.000 0.995 132 D HN 0.447 nan 8.370 nan 0.000 0.411 133 A N -0.194 122.358 122.820 -0.447 0.000 2.209 133 A HA -0.003 4.265 4.320 -0.086 0.000 0.212 133 A C 1.732 179.186 177.584 -0.216 0.000 1.158 133 A CA 0.639 52.503 52.037 -0.289 0.000 0.742 133 A CB -0.693 18.228 19.000 -0.132 0.000 0.790 133 A HN 0.464 nan 8.150 nan 0.000 0.472 134 F N -0.105 119.795 119.950 -0.082 0.000 2.333 134 F HA -0.113 4.363 4.527 -0.086 0.000 0.300 134 F C 1.595 177.377 175.800 -0.031 0.000 1.083 134 F CA 0.957 58.923 58.000 -0.056 0.000 1.395 134 F CB -0.893 38.057 39.000 -0.084 0.000 1.056 134 F HN 0.111 nan 8.300 nan 0.000 0.529 135 N N 1.455 119.926 118.700 -0.382 0.000 2.453 135 N HA 0.007 4.696 4.740 -0.086 0.000 0.183 135 N C 0.642 176.087 175.510 -0.107 0.000 1.041 135 N CA 0.558 53.490 53.050 -0.197 0.000 0.900 135 N CB 0.009 38.310 38.487 -0.311 0.000 0.961 135 N HN 0.350 nan 8.380 nan 0.000 0.443 136 L N 0.534 121.701 121.223 -0.093 0.000 2.421 136 L HA 0.455 4.743 4.340 -0.086 0.000 0.263 136 L C 0.672 177.551 176.870 0.015 0.000 1.122 136 L CA -0.913 53.907 54.840 -0.034 0.000 0.804 136 L CB 0.593 42.643 42.059 -0.015 0.000 1.150 136 L HN -0.122 nan 8.230 nan 0.000 0.457 137 A N 1.796 124.635 122.820 0.031 0.000 2.425 137 A HA 0.327 4.595 4.320 -0.086 0.000 0.249 137 A C -1.642 175.973 177.584 0.051 0.000 1.084 137 A CA -1.087 50.974 52.037 0.040 0.000 0.781 137 A CB 0.031 19.053 19.000 0.037 0.000 1.019 137 A HN 0.614 nan 8.150 nan 0.000 0.490 138 P HA -0.206 nan 4.420 nan 0.000 0.217 138 P C 0.958 178.289 177.300 0.051 0.000 1.148 138 P CA 1.727 64.858 63.100 0.051 0.000 0.828 138 P CB 0.084 31.810 31.700 0.043 0.000 0.783 139 D N -0.320 120.103 120.400 0.039 0.000 2.178 139 D HA -0.158 4.430 4.640 -0.086 0.000 0.202 139 D C 1.817 178.140 176.300 0.038 0.000 0.974 139 D CA 1.202 55.216 54.000 0.023 0.000 0.841 139 D CB -1.092 39.708 40.800 0.001 0.000 0.953 139 D HN 0.185 nan 8.370 nan 0.000 0.478 140 I N 0.211 120.834 120.570 0.088 0.000 2.163 140 I HA -0.190 3.928 4.170 -0.086 0.000 0.240 140 I C 2.789 179.054 176.117 0.247 0.000 1.081 140 I CA 0.538 61.950 61.300 0.186 0.000 1.353 140 I CB -0.260 37.878 38.000 0.230 0.000 1.054 140 I HN 0.051 nan 8.210 nan 0.000 0.407 141 L N 0.321 121.651 121.223 0.179 0.000 2.013 141 L HA -0.269 4.019 4.340 -0.086 0.000 0.212 141 L C 2.763 179.731 176.870 0.162 0.000 1.073 141 L CA 1.756 56.701 54.840 0.176 0.000 0.753 141 L CB -0.255 41.865 42.059 0.102 0.000 0.890 141 L HN 0.275 nan 8.230 nan 0.000 0.432 142 S N -0.954 114.805 115.700 0.098 0.000 2.359 142 S HA -0.204 4.214 4.470 -0.086 0.000 0.224 142 S C 1.798 176.419 174.600 0.036 0.000 1.035 142 S CA 1.829 60.070 58.200 0.069 0.000 1.018 142 S CB -0.474 62.748 63.200 0.038 0.000 0.876 142 S HN 0.502 nan 8.310 nan 0.000 0.448 143 T N 1.962 116.498 114.554 -0.029 0.000 2.624 143 T HA -0.146 4.152 4.350 -0.086 0.000 0.268 143 T C 1.435 176.015 174.700 -0.201 0.000 1.041 143 T CA 1.755 63.749 62.100 -0.176 0.000 1.159 143 T CB -0.615 68.058 68.868 -0.324 0.000 0.863 143 T HN 0.391 nan 8.240 nan 0.000 0.434 144 F N 0.456 120.452 119.950 0.078 0.000 2.206 144 F HA 0.126 4.602 4.527 -0.086 0.000 0.298 144 F C 2.215 178.061 175.800 0.078 0.000 1.090 144 F CA 0.500 58.537 58.000 0.063 0.000 1.323 144 F CB -0.511 38.508 39.000 0.032 0.000 1.028 144 F HN 0.103 nan 8.300 nan 0.000 0.492 145 I N -0.031 120.687 120.570 0.248 0.000 2.208 145 I HA -0.311 3.807 4.170 -0.086 0.000 0.245 145 I C 2.291 178.542 176.117 0.223 0.000 1.097 145 I CA 1.509 62.954 61.300 0.241 0.000 1.363 145 I CB -0.366 37.743 38.000 0.181 0.000 1.051 145 I HN 0.050 nan 8.210 nan 0.000 0.413 146 R N -0.201 120.369 120.500 0.118 0.000 2.153 146 R HA -0.072 4.216 4.340 -0.086 0.000 0.218 146 R C 2.159 178.463 176.300 0.006 0.000 1.072 146 R CA 0.577 56.722 56.100 0.074 0.000 0.990 146 R CB -0.232 30.087 30.300 0.031 0.000 0.889 146 R HN 0.205 nan 8.270 nan 0.000 0.452 147 L N 0.419 121.633 121.223 -0.016 0.000 2.042 147 L HA -0.046 4.243 4.340 -0.086 0.000 0.210 147 L C 2.078 178.864 176.870 -0.141 0.000 1.076 147 L CA 2.016 56.824 54.840 -0.053 0.000 0.749 147 L CB -0.970 41.081 42.059 -0.013 0.000 0.893 147 L HN 0.188 nan 8.230 nan 0.000 0.432 148 G N -1.758 106.853 108.800 -0.315 0.000 2.470 148 G HA2 -0.249 3.660 3.960 -0.086 0.000 0.220 148 G HA3 -0.249 3.660 3.960 -0.086 0.000 0.220 148 G C 1.470 175.888 174.900 -0.803 0.000 1.121 148 G CA 0.536 45.139 45.100 -0.828 0.000 0.766 148 G HN 0.536 nan 8.290 nan 0.000 0.553 149 Q N -0.099 119.476 119.800 -0.375 0.000 2.378 149 Q HA 0.017 4.305 4.340 -0.086 0.000 0.205 149 Q C 0.749 176.780 176.000 0.052 0.000 0.954 149 Q CA 0.198 56.029 55.803 0.046 0.000 0.901 149 Q CB 0.190 29.019 28.738 0.152 0.000 0.981 149 Q HN 0.540 nan 8.270 nan 0.000 0.483 150 E N 0.504 120.671 120.200 -0.054 0.000 2.467 150 E HA 0.086 4.384 4.350 -0.086 0.000 0.321 150 E C 0.560 177.069 176.600 -0.153 0.000 1.388 150 E CA -0.306 56.049 56.400 -0.075 0.000 1.508 150 E CB 0.389 30.053 29.700 -0.061 0.000 1.250 150 E HN 0.256 nan 8.360 nan 0.000 0.500 151 A N 1.620 124.269 122.820 -0.285 0.000 1.969 151 A HA -0.186 4.082 4.320 -0.086 0.000 0.218 151 A C 1.653 179.065 177.584 -0.287 0.000 1.169 151 A CA 1.127 52.866 52.037 -0.497 0.000 0.635 151 A CB 0.094 18.384 19.000 -1.184 0.000 0.810 151 A HN 0.264 nan 8.150 nan 0.000 0.445 152 D N -0.177 120.112 120.400 -0.185 0.000 2.149 152 D HA -0.078 4.510 4.640 -0.086 0.000 0.201 152 D C 1.850 178.095 176.300 -0.091 0.000 0.972 152 D CA 1.188 55.119 54.000 -0.116 0.000 0.835 152 D CB -0.198 40.559 40.800 -0.071 0.000 0.966 152 D HN 0.471 nan 8.370 nan 0.000 0.476 153 K N 0.206 120.555 120.400 -0.084 0.000 2.103 153 K HA 0.027 4.295 4.320 -0.086 0.000 0.204 153 K C 2.242 178.798 176.600 -0.072 0.000 1.052 153 K CA 0.426 56.674 56.287 -0.065 0.000 0.945 153 K CB 0.059 32.528 32.500 -0.052 0.000 0.722 153 K HN 0.086 nan 8.250 nan 0.000 0.443 154 L N -0.877 120.288 121.223 -0.098 0.000 2.179 154 L HA -0.015 4.273 4.340 -0.086 0.000 0.208 154 L C 1.617 178.423 176.870 -0.107 0.000 1.096 154 L CA 1.097 55.880 54.840 -0.095 0.000 0.779 154 L CB -0.129 41.870 42.059 -0.101 0.000 0.922 154 L HN 0.536 nan 8.230 nan 0.000 0.443 155 G N -0.966 107.762 108.800 -0.120 0.000 2.232 155 G HA2 -0.124 3.784 3.960 -0.086 0.000 0.226 155 G HA3 -0.124 3.784 3.960 -0.086 0.000 0.226 155 G C 0.177 175.013 174.900 -0.108 0.000 0.996 155 G CA 0.037 45.076 45.100 -0.103 0.000 0.626 155 G HN 0.729 nan 8.290 nan 0.000 0.509 156 A N -1.333 121.404 122.820 -0.138 0.000 2.511 156 A HA 0.706 4.974 4.320 -0.086 0.000 0.293 156 A C -1.203 176.307 177.584 -0.123 0.000 1.098 156 A CA -0.543 51.437 52.037 -0.096 0.000 0.643 156 A CB 0.016 19.056 19.000 0.067 0.000 1.302 156 A HN 0.854 nan 8.150 nan 0.000 0.446 157 F N 1.455 121.509 119.950 0.173 0.000 2.566 157 F HA 0.292 4.767 4.527 -0.086 0.000 0.349 157 F C 1.657 177.704 175.800 0.412 0.000 1.245 157 F CA 0.141 58.275 58.000 0.223 0.000 1.169 157 F CB 0.556 39.718 39.000 0.270 0.000 1.470 157 F HN 0.554 nan 8.300 nan 0.000 0.634 158 R N 2.195 122.912 120.500 0.362 0.000 2.310 158 R HA 0.240 4.528 4.340 -0.086 0.000 0.202 158 R C -0.037 176.606 176.300 0.572 0.000 0.933 158 R CA 0.445 56.794 56.100 0.416 0.000 1.054 158 R CB 0.233 30.538 30.300 0.009 0.000 0.985 158 R HN 0.459 nan 8.270 nan 0.000 0.489 159 I N 0.408 121.220 120.570 0.404 0.000 2.498 159 I HA 0.350 4.468 4.170 -0.086 0.000 0.290 159 I C -0.683 175.393 176.117 -0.068 0.000 1.032 159 I CA -0.912 60.510 61.300 0.203 0.000 1.073 159 I CB 2.088 40.131 38.000 0.071 0.000 1.251 159 I HN -0.112 nan 8.210 nan 0.000 0.426 160 A N 6.759 129.363 122.820 -0.361 0.000 2.303 160 A HA 0.800 5.068 4.320 -0.086 0.000 0.320 160 A C -1.254 176.317 177.584 -0.021 0.000 1.192 160 A CA -0.440 51.262 52.037 -0.559 0.000 0.821 160 A CB 1.238 19.489 19.000 -1.248 0.000 1.188 160 A HN 0.591 nan 8.150 nan 0.000 0.492 161 L N 3.732 124.976 121.223 0.035 0.000 2.349 161 L HA 0.696 4.984 4.340 -0.086 0.000 0.278 161 L C -1.200 175.716 176.870 0.077 0.000 0.996 161 L CA -0.289 54.619 54.840 0.114 0.000 0.825 161 L CB 1.876 44.054 42.059 0.199 0.000 1.243 161 L HN 0.399 nan 8.230 nan 0.000 0.412 162 V N 6.432 126.423 119.914 0.127 0.000 2.459 162 V HA 0.545 4.614 4.120 -0.086 0.000 0.295 162 V C 0.038 176.153 176.094 0.034 0.000 1.029 162 V CA -0.505 61.864 62.300 0.115 0.000 0.874 162 V CB 1.625 33.587 31.823 0.232 0.000 0.985 162 V HN 0.760 nan 8.190 nan 0.000 0.438 163 I N 2.890 123.480 120.570 0.034 0.000 2.646 163 I HA 0.881 4.999 4.170 -0.086 0.000 0.299 163 I C -1.106 175.020 176.117 0.016 0.000 1.036 163 I CA -0.862 60.437 61.300 -0.001 0.000 1.074 163 I CB 2.325 40.332 38.000 0.012 0.000 1.258 163 I HN 0.270 nan 8.210 nan 0.000 0.430 164 V N 4.568 124.471 119.914 -0.019 0.000 2.487 164 V HA 0.888 4.956 4.120 -0.086 0.000 0.298 164 V C 0.433 176.547 176.094 0.033 0.000 1.028 164 V CA -0.111 62.186 62.300 -0.004 0.000 0.860 164 V CB 1.148 32.948 31.823 -0.038 0.000 0.991 164 V HN 1.099 nan 8.190 nan 0.000 0.427 165 G N 1.322 110.173 108.800 0.084 0.000 2.866 165 G HA2 0.505 4.413 3.960 -0.086 0.000 0.289 165 G HA3 0.505 4.413 3.960 -0.086 0.000 0.289 165 G C -0.178 174.772 174.900 0.084 0.000 1.396 165 G CA -0.367 44.829 45.100 0.159 0.000 0.848 165 G HN 0.716 nan 8.290 nan 0.000 0.515 166 H N -0.658 118.430 119.070 0.031 0.000 2.431 166 H HA 0.162 4.666 4.556 -0.086 0.000 0.295 166 H C 1.049 176.357 175.328 -0.033 0.000 1.038 166 H CA 0.827 56.827 56.048 -0.081 0.000 1.360 166 H CB 0.403 29.997 29.762 -0.279 0.000 1.433 166 H HN 0.543 nan 8.280 nan 0.000 0.536 167 N N -0.741 118.023 118.700 0.108 0.000 3.364 167 N HA -0.007 4.681 4.740 -0.086 0.000 0.294 167 N C -0.867 174.682 175.510 0.065 0.000 1.562 167 N CA -0.463 52.631 53.050 0.072 0.000 0.862 167 N CB 1.005 39.518 38.487 0.043 0.000 1.691 167 N HN -0.155 nan 8.380 nan 0.000 0.572 168 D N 0.180 120.611 120.400 0.051 0.000 2.350 168 D HA 0.045 4.633 4.640 -0.086 0.000 0.216 168 D C 1.734 178.062 176.300 0.046 0.000 0.968 168 D CA 1.003 55.032 54.000 0.048 0.000 0.894 168 D CB -0.097 40.725 40.800 0.036 0.000 0.909 168 D HN 0.587 nan 8.370 nan 0.000 0.520 169 A N 0.238 123.084 122.820 0.044 0.000 2.019 169 A HA -0.136 4.133 4.320 -0.086 0.000 0.219 169 A C 2.229 179.850 177.584 0.061 0.000 1.164 169 A CA 0.765 52.829 52.037 0.045 0.000 0.644 169 A CB -0.713 18.310 19.000 0.038 0.000 0.805 169 A HN 0.253 nan 8.150 nan 0.000 0.449 170 V N -0.194 119.766 119.914 0.077 0.000 2.407 170 V HA -0.195 3.873 4.120 -0.086 0.000 0.248 170 V C 2.275 178.413 176.094 0.073 0.000 1.055 170 V CA 2.130 64.486 62.300 0.094 0.000 1.049 170 V CB -0.300 31.595 31.823 0.119 0.000 0.662 170 V HN 0.610 nan 8.190 nan 0.000 0.455 171 L N -0.332 120.929 121.223 0.063 0.000 2.127 171 L HA -0.001 4.287 4.340 -0.086 0.000 0.203 171 L C 2.352 179.249 176.870 0.046 0.000 1.080 171 L CA 1.073 55.946 54.840 0.055 0.000 0.768 171 L CB -0.727 41.362 42.059 0.050 0.000 0.924 171 L HN 0.299 nan 8.230 nan 0.000 0.444 172 N N 0.856 119.581 118.700 0.042 0.000 2.223 172 N HA -0.172 4.517 4.740 -0.086 0.000 0.185 172 N C 1.274 176.805 175.510 0.035 0.000 1.016 172 N CA 1.241 54.312 53.050 0.034 0.000 0.863 172 N CB -0.517 37.988 38.487 0.030 0.000 0.983 172 N HN 0.465 nan 8.380 nan 0.000 0.429 173 N N -0.047 118.677 118.700 0.041 0.000 2.521 173 N HA 0.049 4.738 4.740 -0.086 0.000 0.188 173 N C -0.156 175.377 175.510 0.040 0.000 1.146 173 N CA -0.111 52.963 53.050 0.040 0.000 0.893 173 N CB 0.236 38.751 38.487 0.047 0.000 0.975 173 N HN 0.144 nan 8.380 nan 0.000 0.451 174 L N 1.399 122.647 121.223 0.042 0.000 2.395 174 L HA 0.137 4.425 4.340 -0.086 0.000 0.269 174 L C 0.244 177.134 176.870 0.034 0.000 1.133 174 L CA -0.886 53.979 54.840 0.042 0.000 0.812 174 L CB 0.467 42.556 42.059 0.049 0.000 1.125 174 L HN 0.190 nan 8.230 nan 0.000 0.452 175 D N 1.294 121.713 120.400 0.031 0.000 2.390 175 D HA -0.008 4.580 4.640 -0.086 0.000 0.236 175 D C -2.059 174.258 176.300 0.028 0.000 1.189 175 D CA -0.904 53.111 54.000 0.026 0.000 0.887 175 D CB 0.165 40.979 40.800 0.023 0.000 1.198 175 D HN 0.241 nan 8.370 nan 0.000 0.444 176 P HA -0.162 nan 4.420 nan 0.000 0.216 176 P C 1.086 178.403 177.300 0.029 0.000 1.153 176 P CA 1.300 64.414 63.100 0.024 0.000 0.848 176 P CB -0.014 31.697 31.700 0.019 0.000 0.787 177 S N -0.499 115.219 115.700 0.031 0.000 2.354 177 S HA -0.178 4.240 4.470 -0.086 0.000 0.219 177 S C 2.017 176.646 174.600 0.050 0.000 1.035 177 S CA 2.134 60.357 58.200 0.038 0.000 1.037 177 S CB -2.024 61.198 63.200 0.036 0.000 0.956 177 S HN 0.177 nan 8.310 nan 0.000 0.428 178 T N 2.051 116.636 114.554 0.051 0.000 2.665 178 T HA -0.162 4.136 4.350 -0.086 0.000 0.268 178 T C 1.890 176.628 174.700 0.065 0.000 1.035 178 T CA 1.530 63.668 62.100 0.064 0.000 1.151 178 T CB -0.336 68.566 68.868 0.057 0.000 0.862 178 T HN 0.318 nan 8.240 nan 0.000 0.438 179 R N 0.500 121.030 120.500 0.051 0.000 2.105 179 R HA -0.102 4.187 4.340 -0.086 0.000 0.239 179 R C 2.726 179.051 176.300 0.040 0.000 1.135 179 R CA 1.496 57.623 56.100 0.045 0.000 0.967 179 R CB -0.762 29.559 30.300 0.034 0.000 0.861 179 R HN 0.493 nan 8.270 nan 0.000 0.442 180 G N 1.103 109.927 108.800 0.040 0.000 2.469 180 G HA2 -0.251 3.658 3.960 -0.086 0.000 0.220 180 G HA3 -0.251 3.658 3.960 -0.086 0.000 0.220 180 G C 1.450 176.379 174.900 0.048 0.000 1.136 180 G CA 0.921 46.042 45.100 0.035 0.000 0.759 180 G HN 0.293 nan 8.290 nan 0.000 0.562 181 I N 0.377 120.992 120.570 0.074 0.000 2.202 181 I HA -0.118 4.000 4.170 -0.086 0.000 0.242 181 I C 2.610 178.780 176.117 0.089 0.000 1.091 181 I CA 0.929 62.285 61.300 0.093 0.000 1.368 181 I CB -0.131 37.948 38.000 0.132 0.000 1.058 181 I HN 0.114 nan 8.210 nan 0.000 0.410 182 M N 0.405 120.053 119.600 0.080 0.000 2.514 182 M HA 0.183 4.611 4.480 -0.086 0.000 0.258 182 M C 1.214 177.562 176.300 0.079 0.000 1.119 182 M CA 0.249 55.608 55.300 0.098 0.000 1.111 182 M CB -1.019 31.627 32.600 0.076 0.000 1.390 182 M HN 0.113 nan 8.290 nan 0.000 0.475 183 G N 0.461 109.270 108.800 0.015 0.000 2.432 183 G HA2 0.282 4.190 3.960 -0.086 0.000 0.257 183 G HA3 0.282 4.190 3.960 -0.086 0.000 0.257 183 G C 0.648 175.454 174.900 -0.156 0.000 1.238 183 G CA -0.143 44.935 45.100 -0.035 0.000 0.838 183 G HN 0.477 nan 8.290 nan 0.000 0.547 184 K N -0.009 120.298 120.400 -0.156 0.000 3.512 184 K HA -0.192 4.076 4.320 -0.086 0.000 0.309 184 K C -0.513 175.833 176.600 -0.423 0.000 1.350 184 K CA 1.099 57.222 56.287 -0.272 0.000 0.960 184 K CB -1.561 30.736 32.500 -0.338 0.000 1.290 184 K HN 0.637 nan 8.250 nan 0.000 0.454 185 Y N 0.092 120.384 120.300 -0.013 0.000 2.635 185 Y HA 0.385 4.883 4.550 -0.086 0.000 0.373 185 Y C -0.375 175.533 175.900 0.012 0.000 1.000 185 Y CA -0.960 57.132 58.100 -0.014 0.000 1.219 185 Y CB 1.137 39.572 38.460 -0.042 0.000 1.294 185 Y HN -0.210 nan 8.280 nan 0.000 0.612 186 V N 3.354 123.328 119.914 0.101 0.000 2.384 186 V HA 0.392 4.460 4.120 -0.086 0.000 0.287 186 V C -0.063 176.092 176.094 0.102 0.000 1.020 186 V CA -0.824 61.536 62.300 0.101 0.000 0.850 186 V CB 1.742 33.605 31.823 0.067 0.000 0.987 186 V HN 0.368 nan 8.190 nan 0.000 0.436 187 I N 5.722 126.383 120.570 0.152 0.000 2.362 187 I HA 0.533 4.652 4.170 -0.086 0.000 0.289 187 I C 0.143 176.373 176.117 0.189 0.000 0.994 187 I CA -0.549 60.824 61.300 0.121 0.000 1.158 187 I CB 1.452 39.548 38.000 0.160 0.000 1.315 187 I HN 0.453 nan 8.210 nan 0.000 0.451 188 R N 5.513 126.039 120.500 0.043 0.000 2.460 188 R HA 0.563 4.851 4.340 -0.086 0.000 0.303 188 R C -1.497 174.779 176.300 -0.039 0.000 0.968 188 R CA -0.647 55.524 56.100 0.119 0.000 0.889 188 R CB 1.693 32.023 30.300 0.050 0.000 1.123 188 R HN 0.340 nan 8.270 nan 0.000 0.455 189 F N 1.310 121.257 119.950 -0.005 0.000 2.366 189 F HA 0.199 4.673 4.527 -0.087 0.000 0.366 189 F C 0.654 176.391 175.800 -0.106 0.000 1.096 189 F CA -0.720 57.248 58.000 -0.053 0.000 1.060 189 F CB 1.528 40.508 39.000 -0.034 0.000 1.282 189 F HN 0.431 nan 8.300 nan 0.000 0.450 190 S N 2.891 118.574 115.700 -0.029 0.000 2.632 190 S HA 0.638 5.056 4.470 -0.086 0.000 0.271 190 S C -2.798 171.710 174.600 -0.153 0.000 1.260 190 S CA -1.595 56.571 58.200 -0.056 0.000 1.010 190 S CB 1.106 64.277 63.200 -0.048 0.000 0.965 190 S HN 0.219 nan 8.310 nan 0.000 0.534 191 P HA 0.066 nan 4.420 nan 0.000 0.263 191 P C -0.847 176.396 177.300 -0.094 0.000 1.175 191 P CA 0.231 63.279 63.100 -0.087 0.000 0.761 191 P CB -0.060 31.631 31.700 -0.015 0.000 0.794 192 Y N 0.421 120.752 120.300 0.052 0.000 2.397 192 Y HA 0.163 4.662 4.550 -0.085 0.000 0.335 192 Y C 1.927 177.832 175.900 0.009 0.000 1.213 192 Y CA -0.026 58.090 58.100 0.027 0.000 1.391 192 Y CB 0.252 38.736 38.460 0.040 0.000 1.293 192 Y HN 0.348 nan 8.280 nan 0.000 0.557 193 T N -1.476 113.172 114.554 0.157 0.000 2.814 193 T HA 0.242 4.540 4.350 -0.086 0.000 0.284 193 T C 0.938 175.689 174.700 0.086 0.000 0.998 193 T CA -0.737 61.411 62.100 0.080 0.000 0.935 193 T CB 0.925 69.809 68.868 0.027 0.000 1.167 193 T HN 0.644 nan 8.240 nan 0.000 0.545 194 K N 0.277 120.716 120.400 0.066 0.000 2.057 194 K HA -0.085 4.184 4.320 -0.086 0.000 0.206 194 K C 2.049 178.704 176.600 0.092 0.000 1.050 194 K CA 1.730 58.066 56.287 0.082 0.000 0.935 194 K CB -0.179 32.362 32.500 0.068 0.000 0.715 194 K HN 0.598 nan 8.250 nan 0.000 0.439 195 D N 0.922 121.350 120.400 0.047 0.000 2.144 195 D HA -0.168 4.421 4.640 -0.086 0.000 0.199 195 D C 1.964 178.312 176.300 0.080 0.000 0.984 195 D CA 1.191 55.228 54.000 0.060 0.000 0.834 195 D CB 0.027 40.834 40.800 0.012 0.000 0.955 195 D HN 0.338 nan 8.370 nan 0.000 0.465 196 Q N 0.201 119.956 119.800 -0.075 0.000 2.079 196 Q HA -0.090 4.198 4.340 -0.086 0.000 0.200 196 Q C 2.457 178.425 176.000 -0.054 0.000 0.974 196 Q CA 0.570 56.229 55.803 -0.240 0.000 0.840 196 Q CB 0.152 28.700 28.738 -0.317 0.000 0.898 196 Q HN 0.254 nan 8.270 nan 0.000 0.430 197 I N 0.489 121.057 120.570 -0.004 0.000 2.151 197 I HA -0.285 3.834 4.170 -0.086 0.000 0.243 197 I C 2.244 178.395 176.117 0.057 0.000 1.080 197 I CA 1.464 62.760 61.300 -0.007 0.000 1.339 197 I CB -1.056 36.983 38.000 0.066 0.000 1.039 197 I HN 0.209 nan 8.210 nan 0.000 0.409 198 F N 2.482 122.438 119.950 0.009 0.000 2.091 198 F HA -0.289 4.185 4.527 -0.090 0.000 0.299 198 F C 2.281 178.104 175.800 0.038 0.000 1.103 198 F CA 2.025 60.047 58.000 0.037 0.000 1.228 198 F CB -0.323 38.710 39.000 0.054 0.000 0.984 198 F HN 0.133 nan 8.300 nan 0.000 0.477 199 D N 0.711 121.213 120.400 0.170 0.000 2.117 199 D HA -0.188 4.400 4.640 -0.086 0.000 0.197 199 D C 2.481 178.738 176.300 -0.072 0.000 0.987 199 D CA 1.819 55.863 54.000 0.074 0.000 0.829 199 D CB -0.485 40.489 40.800 0.290 0.000 0.961 199 D HN 0.389 nan 8.370 nan 0.000 0.460 200 I N 0.796 121.326 120.570 -0.066 0.000 2.127 200 I HA -0.266 3.852 4.170 -0.086 0.000 0.241 200 I C 2.485 178.512 176.117 -0.149 0.000 1.075 200 I CA 0.895 62.125 61.300 -0.117 0.000 1.334 200 I CB -0.269 37.622 38.000 -0.181 0.000 1.040 200 I HN -0.022 nan 8.210 nan 0.000 0.405 201 L N -0.161 120.960 121.223 -0.171 0.000 2.131 201 L HA -0.218 4.070 4.340 -0.086 0.000 0.210 201 L C 2.573 179.272 176.870 -0.286 0.000 1.092 201 L CA 0.792 55.522 54.840 -0.185 0.000 0.759 201 L CB -0.537 41.437 42.059 -0.142 0.000 0.903 201 L HN 0.308 nan 8.230 nan 0.000 0.435 202 L N 0.036 121.008 121.223 -0.418 0.000 2.046 202 L HA -0.203 4.085 4.340 -0.086 0.000 0.208 202 L C 1.997 178.730 176.870 -0.229 0.000 1.077 202 L CA 1.839 56.445 54.840 -0.391 0.000 0.747 202 L CB -0.659 41.103 42.059 -0.495 0.000 0.896 202 L HN 0.152 nan 8.230 nan 0.000 0.432 203 D N -0.577 119.718 120.400 -0.176 0.000 2.092 203 D HA -0.174 4.414 4.640 -0.086 0.000 0.193 203 D C 2.265 178.470 176.300 -0.157 0.000 0.994 203 D CA 1.085 55.014 54.000 -0.120 0.000 0.828 203 D CB -0.103 40.648 40.800 -0.083 0.000 0.963 203 D HN 0.231 nan 8.370 nan 0.000 0.450 204 R N 0.664 121.039 120.500 -0.208 0.000 2.091 204 R HA -0.052 4.236 4.340 -0.086 0.000 0.238 204 R C 2.202 178.331 176.300 -0.285 0.000 1.136 204 R CA 1.154 57.058 56.100 -0.327 0.000 0.959 204 R CB -0.996 29.085 30.300 -0.364 0.000 0.856 204 R HN 0.180 nan 8.270 nan 0.000 0.437 205 A N 1.595 124.250 122.820 -0.275 0.000 1.877 205 A HA -0.175 4.094 4.320 -0.086 0.000 0.216 205 A C 2.166 179.587 177.584 -0.273 0.000 1.186 205 A CA 1.567 53.337 52.037 -0.444 0.000 0.620 205 A CB -0.358 17.939 19.000 -1.172 0.000 0.822 205 A HN 0.249 nan 8.150 nan 0.000 0.443 206 K N -0.505 119.804 120.400 -0.152 0.000 2.097 206 K HA -0.071 4.198 4.320 -0.086 0.000 0.206 206 K C 2.147 178.748 176.600 0.001 0.000 1.049 206 K CA 1.179 57.480 56.287 0.022 0.000 0.933 206 K CB -0.249 32.267 32.500 0.026 0.000 0.717 206 K HN 0.465 nan 8.250 nan 0.000 0.442 207 A N 0.069 122.846 122.820 -0.072 0.000 1.975 207 A HA 0.046 4.314 4.320 -0.086 0.000 0.215 207 A C 2.063 179.588 177.584 -0.098 0.000 1.170 207 A CA 1.484 53.471 52.037 -0.084 0.000 0.656 207 A CB -0.111 18.809 19.000 -0.133 0.000 0.821 207 A HN 0.406 nan 8.150 nan 0.000 0.449 208 G N -1.471 107.270 108.800 -0.099 0.000 2.833 208 G HA2 0.440 4.349 3.960 -0.086 0.000 0.214 208 G HA3 0.440 4.349 3.960 -0.086 0.000 0.214 208 G C 0.374 175.400 174.900 0.209 0.000 1.075 208 G CA -0.124 44.989 45.100 0.023 0.000 0.799 208 G HN 0.289 nan 8.290 nan 0.000 0.541 209 L N 0.617 121.944 121.223 0.173 0.000 2.313 209 L HA 0.747 5.035 4.340 -0.086 0.000 0.268 209 L C 0.482 177.471 176.870 0.200 0.000 1.010 209 L CA -1.336 53.621 54.840 0.196 0.000 0.814 209 L CB 1.920 44.097 42.059 0.198 0.000 1.304 209 L HN 0.032 nan 8.230 nan 0.000 0.441 210 A N 0.636 123.551 122.820 0.158 0.000 2.445 210 A HA 0.142 4.410 4.320 -0.086 0.000 0.242 210 A C 0.041 177.701 177.584 0.127 0.000 1.075 210 A CA -0.152 51.950 52.037 0.109 0.000 0.777 210 A CB 0.099 19.120 19.000 0.035 0.000 1.013 210 A HN 0.777 nan 8.150 nan 0.000 0.493 211 E N 0.278 120.520 120.200 0.070 0.000 2.415 211 E HA 0.346 4.644 4.350 -0.086 0.000 0.263 211 E C 1.274 177.822 176.600 -0.087 0.000 0.995 211 E CA 1.219 57.623 56.400 0.006 0.000 0.915 211 E CB 0.087 29.796 29.700 0.015 0.000 0.951 211 E HN 1.334 nan 8.360 nan 0.000 0.449 212 G N 2.803 111.474 108.800 -0.215 0.000 2.179 212 G HA2 -0.355 3.553 3.960 -0.086 0.000 0.260 212 G HA3 -0.355 3.553 3.960 -0.086 0.000 0.260 212 G C 0.823 175.602 174.900 -0.201 0.000 0.977 212 G CA 0.751 45.737 45.100 -0.190 0.000 0.641 212 G HN 0.698 nan 8.290 nan 0.000 0.533 213 S N -0.859 114.713 115.700 -0.214 0.000 2.558 213 S HA 0.503 4.921 4.470 -0.086 0.000 0.217 213 S C 0.550 175.198 174.600 0.081 0.000 0.975 213 S CA 0.788 58.916 58.200 -0.120 0.000 0.912 213 S CB -0.178 63.012 63.200 -0.016 0.000 0.776 213 S HN 1.655 nan 8.310 nan 0.000 0.526 214 Y N 0.254 120.606 120.300 0.087 0.000 2.534 214 Y HA 0.818 5.319 4.550 -0.082 0.000 0.345 214 Y C -0.516 175.457 175.900 0.121 0.000 1.031 214 Y CA -1.271 56.888 58.100 0.099 0.000 1.022 214 Y CB 0.876 39.381 38.460 0.074 0.000 1.292 214 Y HN 0.091 nan 8.280 nan 0.000 0.459 215 S N 0.607 116.436 115.700 0.216 0.000 2.704 215 S HA 0.316 4.734 4.470 -0.086 0.000 0.305 215 S C 0.629 175.407 174.600 0.297 0.000 1.107 215 S CA -0.304 57.993 58.200 0.161 0.000 0.993 215 S CB 1.950 65.228 63.200 0.130 0.000 1.110 215 S HN 0.978 nan 8.310 nan 0.000 0.534 216 E N 0.433 120.802 120.200 0.282 0.000 2.110 216 E HA -0.231 4.068 4.350 -0.086 0.000 0.193 216 E C 0.660 177.489 176.600 0.382 0.000 0.988 216 E CA 1.654 58.297 56.400 0.404 0.000 0.804 216 E CB -0.249 29.637 29.700 0.311 0.000 0.745 216 E HN 0.690 nan 8.360 nan 0.000 0.458 217 D N 0.540 121.108 120.400 0.280 0.000 2.144 217 D HA -0.150 4.438 4.640 -0.086 0.000 0.199 217 D C 1.907 178.401 176.300 0.324 0.000 0.984 217 D CA 0.707 54.904 54.000 0.329 0.000 0.834 217 D CB -0.077 40.909 40.800 0.311 0.000 0.955 217 D HN 0.273 nan 8.370 nan 0.000 0.465 218 I N 0.370 121.090 120.570 0.252 0.000 2.315 218 I HA -0.189 3.930 4.170 -0.086 0.000 0.248 218 I C 2.068 178.310 176.117 0.209 0.000 1.117 218 I CA 0.617 62.031 61.300 0.191 0.000 1.404 218 I CB -0.400 37.705 38.000 0.176 0.000 1.071 218 I HN 0.053 nan 8.210 nan 0.000 0.419 219 L N 0.339 121.728 121.223 0.278 0.000 2.093 219 L HA -0.162 4.126 4.340 -0.086 0.000 0.208 219 L C 2.545 179.639 176.870 0.373 0.000 1.085 219 L CA 1.604 56.597 54.840 0.254 0.000 0.755 219 L CB -1.066 41.107 42.059 0.191 0.000 0.904 219 L HN 0.276 nan 8.230 nan 0.000 0.435 220 Q N -1.478 118.603 119.800 0.469 0.000 2.124 220 Q HA -0.242 4.046 4.340 -0.086 0.000 0.202 220 Q C 2.268 178.466 176.000 0.330 0.000 0.977 220 Q CA 1.697 57.732 55.803 0.386 0.000 0.850 220 Q CB -0.230 28.667 28.738 0.265 0.000 0.901 220 Q HN 0.488 nan 8.270 nan 0.000 0.429 221 M N 0.376 120.137 119.600 0.269 0.000 2.086 221 M HA -0.199 4.229 4.480 -0.086 0.000 0.261 221 M C 1.831 178.185 176.300 0.089 0.000 1.067 221 M CA 1.645 56.998 55.300 0.089 0.000 1.116 221 M CB 0.002 32.564 32.600 -0.062 0.000 1.348 221 M HN 0.205 nan 8.290 nan 0.000 0.407 222 I N 0.356 120.992 120.570 0.110 0.000 2.315 222 I HA -0.202 3.916 4.170 -0.086 0.000 0.248 222 I C 2.621 178.804 176.117 0.110 0.000 1.117 222 I CA 1.077 62.431 61.300 0.091 0.000 1.404 222 I CB -0.697 37.354 38.000 0.086 0.000 1.071 222 I HN 0.385 nan 8.210 nan 0.000 0.419 223 A N 0.349 123.262 122.820 0.156 0.000 1.969 223 A HA -0.204 4.064 4.320 -0.086 0.000 0.218 223 A C 1.882 179.545 177.584 0.132 0.000 1.169 223 A CA 1.737 53.869 52.037 0.157 0.000 0.635 223 A CB -0.443 18.697 19.000 0.233 0.000 0.810 223 A HN 0.318 nan 8.150 nan 0.000 0.445 224 D N -0.098 120.386 120.400 0.139 0.000 2.224 224 D HA -0.045 4.544 4.640 -0.086 0.000 0.205 224 D C 1.760 178.112 176.300 0.086 0.000 0.965 224 D CA 0.858 54.930 54.000 0.120 0.000 0.852 224 D CB -0.181 40.715 40.800 0.160 0.000 0.947 224 D HN 0.549 nan 8.370 nan 0.000 0.494 225 I N 0.515 121.130 120.570 0.076 0.000 2.406 225 I HA -0.161 3.958 4.170 -0.086 0.000 0.249 225 I C 2.220 178.376 176.117 0.065 0.000 1.122 225 I CA 1.329 62.664 61.300 0.059 0.000 1.431 225 I CB -0.061 37.968 38.000 0.049 0.000 1.087 225 I HN 0.049 nan 8.210 nan 0.000 0.424 226 T N -2.358 112.242 114.554 0.077 0.000 3.000 226 T HA 0.219 4.517 4.350 -0.086 0.000 0.248 226 T C 1.161 175.915 174.700 0.090 0.000 1.034 226 T CA 0.104 62.252 62.100 0.081 0.000 1.060 226 T CB -0.422 68.497 68.868 0.084 0.000 0.983 226 T HN 0.220 nan 8.240 nan 0.000 0.482 227 G N 1.311 110.168 108.800 0.096 0.000 2.483 227 G HA2 0.531 4.439 3.960 -0.086 0.000 0.248 227 G HA3 0.531 4.439 3.960 -0.086 0.000 0.248 227 G C 0.016 174.965 174.900 0.081 0.000 1.248 227 G CA -0.299 44.863 45.100 0.104 0.000 0.838 227 G HN 0.679 nan 8.290 nan 0.000 0.566 228 A N 1.553 124.422 122.820 0.080 0.000 2.401 228 A HA 0.357 4.625 4.320 -0.086 0.000 0.259 228 A C 1.173 178.782 177.584 0.042 0.000 1.103 228 A CA -0.244 51.824 52.037 0.053 0.000 0.789 228 A CB 0.713 19.739 19.000 0.043 0.000 1.035 228 A HN 0.809 nan 8.150 nan 0.000 0.491 229 Q N 0.605 120.424 119.800 0.031 0.000 2.062 229 Q HA 0.001 4.289 4.340 -0.086 0.000 0.196 229 Q C 0.226 176.237 176.000 0.018 0.000 0.967 229 Q CA 1.224 57.041 55.803 0.024 0.000 0.832 229 Q CB 0.130 28.880 28.738 0.019 0.000 0.899 229 Q HN 0.749 nan 8.270 nan 0.000 0.442 230 T N -0.319 114.244 114.554 0.015 0.000 2.924 230 T HA 0.249 4.547 4.350 -0.086 0.000 0.291 230 T C -2.268 172.437 174.700 0.009 0.000 1.045 230 T CA -1.716 60.390 62.100 0.010 0.000 1.015 230 T CB 1.652 70.524 68.868 0.007 0.000 1.103 230 T HN -0.150 nan 8.240 nan 0.000 0.496 231 P HA 0.112 nan 4.420 nan 0.000 0.233 231 P C 0.863 178.163 177.300 -0.000 0.000 1.167 231 P CA 0.369 63.470 63.100 0.002 0.000 0.770 231 P CB 0.174 31.874 31.700 -0.000 0.000 0.837 232 L N -1.095 120.128 121.223 0.000 0.000 2.509 232 L HA 0.069 4.357 4.340 -0.086 0.000 0.222 232 L C 1.019 177.887 176.870 -0.003 0.000 1.123 232 L CA 0.990 55.828 54.840 -0.002 0.000 0.856 232 L CB -0.939 41.119 42.059 -0.002 0.000 0.985 232 L HN -0.124 nan 8.230 nan 0.000 0.456 233 D N -0.601 119.799 120.400 -0.000 0.000 2.688 233 D HA -0.006 4.582 4.640 -0.086 0.000 0.228 233 D C 0.899 177.200 176.300 0.001 0.000 1.116 233 D CA 0.192 54.193 54.000 0.001 0.000 1.023 233 D CB 0.110 40.914 40.800 0.007 0.000 1.100 233 D HN 0.057 nan 8.370 nan 0.000 0.487 234 T N 0.414 114.963 114.554 -0.008 0.000 3.163 234 T HA -0.019 4.279 4.350 -0.086 0.000 0.260 234 T C 1.278 175.965 174.700 -0.021 0.000 1.156 234 T CA 0.193 62.283 62.100 -0.017 0.000 1.072 234 T CB 0.015 68.867 68.868 -0.027 0.000 0.937 234 T HN 0.242 nan 8.240 nan 0.000 0.528 235 N N 0.874 119.569 118.700 -0.009 0.000 2.280 235 N HA 0.189 4.877 4.740 -0.086 0.000 0.192 235 N C 0.695 176.216 175.510 0.019 0.000 1.109 235 N CA 0.172 53.221 53.050 -0.001 0.000 0.855 235 N CB 0.571 39.059 38.487 0.001 0.000 0.974 235 N HN 0.409 nan 8.380 nan 0.000 0.482 236 R N -1.705 118.809 120.500 0.024 0.000 3.029 236 R HA 0.542 4.830 4.340 -0.086 0.000 0.239 236 R C 0.317 176.652 176.300 0.057 0.000 1.351 236 R CA -0.165 55.962 56.100 0.045 0.000 1.052 236 R CB 1.220 31.548 30.300 0.047 0.000 1.354 236 R HN 0.012 nan 8.270 nan 0.000 0.499 237 G N 0.981 109.836 108.800 0.092 0.000 2.141 237 G HA2 -0.212 3.696 3.960 -0.086 0.000 0.242 237 G HA3 -0.212 3.696 3.960 -0.086 0.000 0.242 237 G C -0.523 174.499 174.900 0.204 0.000 0.982 237 G CA 0.254 45.439 45.100 0.142 0.000 0.662 237 G HN 0.552 nan 8.290 nan 0.000 0.527 238 D N 0.715 121.209 120.400 0.156 0.000 2.365 238 D HA 0.630 5.218 4.640 -0.086 0.000 0.237 238 D C 1.440 177.847 176.300 0.178 0.000 1.190 238 D CA 0.412 54.508 54.000 0.159 0.000 0.867 238 D CB 0.861 41.716 40.800 0.092 0.000 1.050 238 D HN 0.355 nan 8.370 nan 0.000 0.491 239 A N 5.278 128.245 122.820 0.244 0.000 2.014 239 A HA -0.122 4.146 4.320 -0.086 0.000 0.218 239 A C 2.133 179.773 177.584 0.094 0.000 1.163 239 A CA 0.749 52.865 52.037 0.132 0.000 0.652 239 A CB -0.203 18.845 19.000 0.079 0.000 0.808 239 A HN 0.649 nan 8.150 nan 0.000 0.449 240 R N -0.621 119.942 120.500 0.106 0.000 2.080 240 R HA -0.160 4.128 4.340 -0.086 0.000 0.236 240 R C 2.069 178.413 176.300 0.073 0.000 1.137 240 R CA 1.871 58.017 56.100 0.078 0.000 0.943 240 R CB -0.487 29.854 30.300 0.068 0.000 0.846 240 R HN 0.439 nan 8.270 nan 0.000 0.431 241 L N 0.900 122.166 121.223 0.072 0.000 2.012 241 L HA -0.127 4.162 4.340 -0.086 0.000 0.210 241 L C 2.313 179.225 176.870 0.070 0.000 1.073 241 L CA 2.274 57.152 54.840 0.064 0.000 0.748 241 L CB -0.755 41.341 42.059 0.061 0.000 0.891 241 L HN 0.282 nan 8.230 nan 0.000 0.431 242 A N -0.348 122.517 122.820 0.074 0.000 1.902 242 A HA -0.190 4.078 4.320 -0.086 0.000 0.217 242 A C 2.266 179.898 177.584 0.080 0.000 1.181 242 A CA 2.189 54.268 52.037 0.070 0.000 0.623 242 A CB -0.913 18.125 19.000 0.062 0.000 0.818 242 A HN 0.532 nan 8.150 nan 0.000 0.443 243 I N -0.346 120.276 120.570 0.087 0.000 2.315 243 I HA -0.200 3.918 4.170 -0.086 0.000 0.248 243 I C 2.241 178.470 176.117 0.187 0.000 1.117 243 I CA 1.545 62.930 61.300 0.141 0.000 1.404 243 I CB -0.326 37.737 38.000 0.105 0.000 1.071 243 I HN 0.319 nan 8.210 nan 0.000 0.419 244 D N 1.436 121.918 120.400 0.136 0.000 2.117 244 D HA -0.170 4.418 4.640 -0.086 0.000 0.197 244 D C 2.125 178.489 176.300 0.107 0.000 0.987 244 D CA 1.524 55.606 54.000 0.137 0.000 0.829 244 D CB -0.037 40.816 40.800 0.089 0.000 0.961 244 D HN 0.314 nan 8.370 nan 0.000 0.460 245 I N -0.081 120.535 120.570 0.077 0.000 2.252 245 I HA -0.198 3.920 4.170 -0.086 0.000 0.245 245 I C 2.338 178.475 176.117 0.034 0.000 1.102 245 I CA 0.355 61.682 61.300 0.045 0.000 1.385 245 I CB -0.196 37.830 38.000 0.043 0.000 1.064 245 I HN 0.107 nan 8.210 nan 0.000 0.414 246 L N 0.288 121.547 121.223 0.059 0.000 2.012 246 L HA -0.292 3.996 4.340 -0.086 0.000 0.210 246 L C 2.473 179.303 176.870 -0.066 0.000 1.073 246 L CA 2.064 56.925 54.840 0.034 0.000 0.748 246 L CB -1.011 41.110 42.059 0.102 0.000 0.891 246 L HN 0.251 nan 8.230 nan 0.000 0.431 247 Y N 0.470 120.609 120.300 -0.267 0.000 2.163 247 Y HA -0.181 4.318 4.550 -0.085 0.000 0.288 247 Y C 2.722 178.462 175.900 -0.267 0.000 1.136 247 Y CA 1.799 59.557 58.100 -0.569 0.000 1.147 247 Y CB -0.346 37.802 38.460 -0.519 0.000 0.987 247 Y HN 0.157 nan 8.280 nan 0.000 0.509 248 R N -0.528 119.842 120.500 -0.217 0.000 2.127 248 R HA -0.147 4.142 4.340 -0.086 0.000 0.238 248 R C 2.384 178.608 176.300 -0.125 0.000 1.134 248 R CA 1.602 57.586 56.100 -0.194 0.000 0.975 248 R CB -0.290 29.968 30.300 -0.070 0.000 0.865 248 R HN 0.262 nan 8.270 nan 0.000 0.447 249 S N 0.275 115.915 115.700 -0.100 0.000 2.362 249 S HA -0.025 4.394 4.470 -0.086 0.000 0.221 249 S C 2.061 176.610 174.600 -0.085 0.000 1.032 249 S CA 0.864 59.025 58.200 -0.065 0.000 0.973 249 S CB -0.064 63.120 63.200 -0.027 0.000 0.849 249 S HN 0.459 nan 8.310 nan 0.000 0.465 250 A N 0.755 123.501 122.820 -0.124 0.000 1.908 250 A HA -0.166 4.102 4.320 -0.086 0.000 0.218 250 A C 1.987 179.495 177.584 -0.128 0.000 1.181 250 A CA 1.766 53.733 52.037 -0.116 0.000 0.627 250 A CB -0.947 17.957 19.000 -0.160 0.000 0.818 250 A HN 0.586 nan 8.150 nan 0.000 0.445 251 Y N 0.389 120.492 120.300 -0.329 0.000 2.184 251 Y HA 0.027 4.528 4.550 -0.082 0.000 0.290 251 Y C 2.665 178.452 175.900 -0.190 0.000 1.129 251 Y CA 1.038 58.956 58.100 -0.304 0.000 1.144 251 Y CB -0.622 37.563 38.460 -0.457 0.000 0.995 251 Y HN 0.312 nan 8.280 nan 0.000 0.513 252 A N 0.886 123.605 122.820 -0.168 0.000 1.873 252 A HA -0.243 4.025 4.320 -0.086 0.000 0.218 252 A C 2.465 179.923 177.584 -0.209 0.000 1.193 252 A CA 2.530 54.450 52.037 -0.194 0.000 0.629 252 A CB -1.673 17.277 19.000 -0.082 0.000 0.826 252 A HN 0.639 nan 8.150 nan 0.000 0.447 253 A N -0.948 121.787 122.820 -0.143 0.000 1.865 253 A HA -0.281 3.987 4.320 -0.086 0.000 0.217 253 A C 2.249 179.745 177.584 -0.147 0.000 1.191 253 A CA 2.130 54.104 52.037 -0.105 0.000 0.623 253 A CB -0.780 18.191 19.000 -0.048 0.000 0.826 253 A HN 0.700 nan 8.150 nan 0.000 0.444 254 Q N -0.956 118.728 119.800 -0.192 0.000 2.061 254 Q HA -0.286 4.003 4.340 -0.086 0.000 0.204 254 Q C 2.336 178.176 176.000 -0.267 0.000 0.984 254 Q CA 2.024 57.706 55.803 -0.201 0.000 0.846 254 Q CB -0.237 28.387 28.738 -0.191 0.000 0.902 254 Q HN 0.781 nan 8.270 nan 0.000 0.421 255 Q N -0.127 119.399 119.800 -0.457 0.000 2.226 255 Q HA -0.158 4.131 4.340 -0.086 0.000 0.204 255 Q C 1.172 177.033 176.000 -0.231 0.000 0.975 255 Q CA 1.007 56.552 55.803 -0.429 0.000 0.866 255 Q CB -0.015 28.319 28.738 -0.673 0.000 0.915 255 Q HN 0.420 nan 8.270 nan 0.000 0.440 256 N N -0.294 118.293 118.700 -0.189 0.000 2.515 256 N HA -0.029 4.659 4.740 -0.086 0.000 0.191 256 N C 0.510 175.969 175.510 -0.085 0.000 1.182 256 N CA 0.931 53.913 53.050 -0.114 0.000 0.879 256 N CB 0.267 38.700 38.487 -0.090 0.000 0.984 256 N HN 0.483 nan 8.380 nan 0.000 0.453 257 G N 0.973 109.718 108.800 -0.093 0.000 2.153 257 G HA2 -0.305 3.603 3.960 -0.086 0.000 0.252 257 G HA3 -0.305 3.603 3.960 -0.086 0.000 0.252 257 G C 0.194 175.065 174.900 -0.048 0.000 0.994 257 G CA 0.061 45.122 45.100 -0.065 0.000 0.698 257 G HN 0.345 nan 8.290 nan 0.000 0.521 258 R N -0.768 119.702 120.500 -0.050 0.000 2.596 258 R HA 0.606 4.894 4.340 -0.086 0.000 0.267 258 R C 1.106 177.389 176.300 -0.029 0.000 1.026 258 R CA -0.465 55.625 56.100 -0.016 0.000 1.087 258 R CB 0.765 31.066 30.300 0.003 0.000 1.132 258 R HN 0.145 nan 8.270 nan 0.000 0.531 259 K N 0.169 120.561 120.400 -0.014 0.000 2.354 259 K HA 0.137 4.406 4.320 -0.086 0.000 0.194 259 K C -0.016 176.391 176.600 -0.321 0.000 1.045 259 K CA 0.413 56.605 56.287 -0.159 0.000 1.026 259 K CB 0.482 32.850 32.500 -0.219 0.000 0.866 259 K HN 0.470 nan 8.250 nan 0.000 0.530 260 H N 0.087 119.155 119.070 -0.004 0.000 2.572 260 H HA 0.287 4.815 4.556 -0.047 0.000 0.359 260 H C -0.366 174.974 175.328 0.019 0.000 1.134 260 H CA -0.891 55.163 56.048 0.011 0.000 1.187 260 H CB 1.924 31.689 29.762 0.004 0.000 1.597 260 H HN -0.103 nan 8.280 nan 0.000 0.524 261 I N 1.984 122.645 120.570 0.153 0.000 2.556 261 I HA 0.180 4.299 4.170 -0.086 0.000 0.284 261 I C 0.806 176.982 176.117 0.098 0.000 1.114 261 I CA 0.042 61.401 61.300 0.097 0.000 1.418 261 I CB 0.682 38.742 38.000 0.101 0.000 1.394 261 I HN 0.538 nan 8.210 nan 0.000 0.552 262 A N 8.086 130.945 122.820 0.064 0.000 2.288 262 A HA 0.632 4.900 4.320 -0.086 0.000 0.328 262 A C -1.967 175.638 177.584 0.035 0.000 1.123 262 A CA -1.532 50.542 52.037 0.061 0.000 0.861 262 A CB 0.533 19.573 19.000 0.067 0.000 1.272 262 A HN 0.486 nan 8.150 nan 0.000 0.490 263 P HA -0.190 nan 4.420 nan 0.000 0.216 263 P C 1.132 178.415 177.300 -0.028 0.000 1.150 263 P CA 1.874 64.961 63.100 -0.023 0.000 0.837 263 P CB 0.075 31.742 31.700 -0.055 0.000 0.786 264 E N -0.476 119.713 120.200 -0.019 0.000 2.150 264 E HA -0.193 4.105 4.350 -0.086 0.000 0.193 264 E C 1.158 177.747 176.600 -0.019 0.000 0.985 264 E CA 1.048 57.433 56.400 -0.024 0.000 0.814 264 E CB -0.938 28.753 29.700 -0.016 0.000 0.752 264 E HN 0.237 nan 8.360 nan 0.000 0.466 265 D N 1.410 121.804 120.400 -0.011 0.000 2.117 265 D HA -0.124 4.464 4.640 -0.086 0.000 0.197 265 D C 2.264 178.553 176.300 -0.018 0.000 0.987 265 D CA 1.263 55.251 54.000 -0.019 0.000 0.829 265 D CB -0.143 40.647 40.800 -0.018 0.000 0.961 265 D HN 0.131 nan 8.370 nan 0.000 0.460 266 V N 1.484 121.391 119.914 -0.011 0.000 2.295 266 V HA -0.248 3.820 4.120 -0.086 0.000 0.246 266 V C 2.538 178.624 176.094 -0.014 0.000 1.049 266 V CA 1.593 63.887 62.300 -0.009 0.000 1.024 266 V CB -0.432 31.389 31.823 -0.005 0.000 0.648 266 V HN 0.129 nan 8.190 nan 0.000 0.447 267 R N 0.315 120.801 120.500 -0.024 0.000 2.083 267 R HA -0.158 4.130 4.340 -0.086 0.000 0.237 267 R C 2.397 178.686 176.300 -0.018 0.000 1.137 267 R CA 1.532 57.618 56.100 -0.025 0.000 0.951 267 R CB -0.379 29.899 30.300 -0.036 0.000 0.851 267 R HN 0.538 nan 8.270 nan 0.000 0.434 268 K N 0.185 120.574 120.400 -0.019 0.000 2.057 268 K HA -0.026 4.242 4.320 -0.086 0.000 0.206 268 K C 2.229 178.820 176.600 -0.015 0.000 1.050 268 K CA 1.370 57.647 56.287 -0.017 0.000 0.935 268 K CB -0.139 32.349 32.500 -0.019 0.000 0.715 268 K HN 0.036 nan 8.250 nan 0.000 0.439 269 S N 1.313 117.004 115.700 -0.015 0.000 2.368 269 S HA -0.138 4.280 4.470 -0.086 0.000 0.224 269 S C 2.164 176.761 174.600 -0.005 0.000 1.029 269 S CA 1.399 59.591 58.200 -0.012 0.000 0.988 269 S CB -0.257 62.933 63.200 -0.016 0.000 0.838 269 S HN 0.383 nan 8.310 nan 0.000 0.462 270 S N 1.252 116.951 115.700 -0.001 0.000 2.374 270 S HA -0.153 4.265 4.470 -0.086 0.000 0.227 270 S C 1.848 176.450 174.600 0.003 0.000 1.037 270 S CA 1.418 59.622 58.200 0.007 0.000 1.024 270 S CB -0.260 62.947 63.200 0.011 0.000 0.861 270 S HN 0.428 nan 8.310 nan 0.000 0.456 271 K N 0.166 120.564 120.400 -0.003 0.000 2.283 271 K HA -0.004 4.264 4.320 -0.086 0.000 0.202 271 K C 1.995 178.582 176.600 -0.021 0.000 1.048 271 K CA 1.015 57.298 56.287 -0.006 0.000 0.948 271 K CB -0.013 32.483 32.500 -0.006 0.000 0.742 271 K HN 0.418 nan 8.250 nan 0.000 0.458 272 E N 0.002 120.189 120.200 -0.021 0.000 2.208 272 E HA -0.117 4.181 4.350 -0.086 0.000 0.193 272 E C 1.760 178.337 176.600 -0.039 0.000 0.988 272 E CA 1.343 57.726 56.400 -0.029 0.000 0.828 272 E CB 0.346 30.033 29.700 -0.021 0.000 0.763 272 E HN 0.279 nan 8.360 nan 0.000 0.478 273 V N -2.471 117.425 119.914 -0.030 0.000 3.605 273 V HA 0.311 4.379 4.120 -0.086 0.000 0.284 273 V C 0.857 176.923 176.094 -0.045 0.000 1.386 273 V CA -0.063 62.217 62.300 -0.034 0.000 1.053 273 V CB 0.077 31.895 31.823 -0.008 0.000 0.857 273 V HN -0.091 nan 8.190 nan 0.000 0.436 274 L N -0.592 120.610 121.223 -0.035 0.000 2.309 274 L HA 0.605 4.893 4.340 -0.086 0.000 0.261 274 L C -0.662 176.196 176.870 -0.020 0.000 1.021 274 L CA -1.034 53.801 54.840 -0.008 0.000 0.823 274 L CB 2.382 44.475 42.059 0.056 0.000 1.366 274 L HN 0.017 nan 8.230 nan 0.000 0.423 275 F N 0.787 120.737 119.950 -0.001 0.000 2.578 275 F HA 0.141 4.616 4.527 -0.087 0.000 0.381 275 F C 1.320 177.116 175.800 -0.006 0.000 1.069 275 F CA 0.544 58.541 58.000 -0.004 0.000 1.231 275 F CB 0.473 39.471 39.000 -0.004 0.000 1.086 275 F HN 0.510 nan 8.300 nan 0.000 0.564 276 G N 3.846 112.747 108.800 0.168 0.000 2.679 276 G HA2 0.335 4.244 3.960 -0.086 0.000 0.202 276 G HA3 0.335 4.244 3.960 -0.086 0.000 0.202 276 G C -0.327 174.625 174.900 0.088 0.000 1.566 276 G CA -0.680 44.476 45.100 0.093 0.000 1.074 276 G HN 0.511 nan 8.290 nan 0.000 0.564 277 I N 0.576 121.173 120.570 0.045 0.000 2.331 277 I HA 0.229 4.347 4.170 -0.086 0.000 0.292 277 I C 0.677 176.807 176.117 0.021 0.000 0.998 277 I CA -0.222 61.091 61.300 0.022 0.000 1.267 277 I CB 1.805 39.805 38.000 -0.000 0.000 1.386 277 I HN 0.349 nan 8.210 nan 0.000 0.476 278 S N 4.593 120.298 115.700 0.008 0.000 2.549 278 S HA 0.007 4.425 4.470 -0.086 0.000 0.283 278 S C 1.153 175.750 174.600 -0.005 0.000 1.320 278 S CA -0.191 58.011 58.200 0.004 0.000 1.058 278 S CB 0.788 63.974 63.200 -0.023 0.000 0.882 278 S HN 0.765 nan 8.310 nan 0.000 0.498 279 E N 2.954 123.154 120.200 -0.000 0.000 2.150 279 E HA -0.151 4.147 4.350 -0.086 0.000 0.193 279 E C 1.562 178.153 176.600 -0.014 0.000 0.985 279 E CA 1.360 57.756 56.400 -0.008 0.000 0.814 279 E CB -0.036 29.662 29.700 -0.004 0.000 0.752 279 E HN 0.897 nan 8.360 nan 0.000 0.466 280 E N -0.192 120.000 120.200 -0.013 0.000 2.077 280 E HA -0.176 4.122 4.350 -0.086 0.000 0.193 280 E C 2.098 178.684 176.600 -0.023 0.000 0.989 280 E CA 1.443 57.833 56.400 -0.017 0.000 0.800 280 E CB 0.100 29.789 29.700 -0.018 0.000 0.746 280 E HN 0.174 nan 8.360 nan 0.000 0.452 281 V N 1.414 121.312 119.914 -0.027 0.000 2.667 281 V HA -0.176 3.892 4.120 -0.086 0.000 0.252 281 V C 2.138 178.214 176.094 -0.030 0.000 1.065 281 V CA 1.080 63.362 62.300 -0.030 0.000 1.083 281 V CB -0.337 31.464 31.823 -0.036 0.000 0.692 281 V HN 0.256 nan 8.190 nan 0.000 0.468 282 L N -0.750 120.455 121.223 -0.030 0.000 2.072 282 L HA -0.112 4.176 4.340 -0.086 0.000 0.205 282 L C 2.359 179.206 176.870 -0.039 0.000 1.079 282 L CA 1.521 56.339 54.840 -0.036 0.000 0.752 282 L CB -0.472 41.566 42.059 -0.036 0.000 0.906 282 L HN 0.246 nan 8.230 nan 0.000 0.436 283 I N 0.302 120.853 120.570 -0.032 0.000 2.208 283 I HA -0.239 3.879 4.170 -0.086 0.000 0.245 283 I C 2.504 178.602 176.117 -0.031 0.000 1.097 283 I CA 1.594 62.875 61.300 -0.031 0.000 1.363 283 I CB -0.686 37.300 38.000 -0.023 0.000 1.051 283 I HN 0.290 nan 8.210 nan 0.000 0.413 284 G N 1.006 109.790 108.800 -0.027 0.000 2.509 284 G HA2 -0.018 3.891 3.960 -0.086 0.000 0.218 284 G HA3 -0.018 3.891 3.960 -0.086 0.000 0.218 284 G C 0.887 175.771 174.900 -0.026 0.000 1.124 284 G CA -0.128 44.958 45.100 -0.022 0.000 0.776 284 G HN 0.169 nan 8.290 nan 0.000 0.547 285 L N 1.024 122.224 121.223 -0.039 0.000 2.483 285 L HA 0.177 4.465 4.340 -0.086 0.000 0.276 285 L C -1.878 174.956 176.870 -0.061 0.000 1.213 285 L CA -1.670 53.139 54.840 -0.052 0.000 0.843 285 L CB 0.250 42.264 42.059 -0.074 0.000 1.107 285 L HN -0.062 nan 8.230 nan 0.000 0.487 286 P HA -0.037 nan 4.420 nan 0.000 0.270 286 P C 0.495 177.728 177.300 -0.112 0.000 1.223 286 P CA -0.406 62.660 63.100 -0.056 0.000 0.785 286 P CB 0.567 32.250 31.700 -0.029 0.000 0.923 287 L N 2.759 123.940 121.223 -0.071 0.000 1.978 287 L HA -0.266 4.022 4.340 -0.086 0.000 0.218 287 L C 2.136 178.871 176.870 -0.225 0.000 1.075 287 L CA 2.170 56.930 54.840 -0.133 0.000 0.767 287 L CB -1.421 40.578 42.059 -0.100 0.000 0.890 287 L HN 0.462 nan 8.230 nan 0.000 0.434 288 H N -0.934 118.053 119.070 -0.138 0.000 2.457 288 H HA -0.146 4.358 4.556 -0.087 0.000 0.294 288 H C 2.138 177.199 175.328 -0.445 0.000 1.064 288 H CA 1.535 57.516 56.048 -0.111 0.000 1.330 288 H CB 0.205 30.030 29.762 0.105 0.000 1.395 288 H HN 0.609 nan 8.280 nan 0.000 0.541 289 E N 1.359 121.098 120.200 -0.767 0.000 2.106 289 E HA -0.125 4.173 4.350 -0.086 0.000 0.192 289 E C 1.926 178.407 176.600 -0.197 0.000 0.984 289 E CA 0.674 56.682 56.400 -0.654 0.000 0.806 289 E CB 0.242 29.602 29.700 -0.567 0.000 0.750 289 E HN 0.355 nan 8.360 nan 0.000 0.458 290 K N 0.282 120.574 120.400 -0.181 0.000 2.032 290 K HA -0.158 4.110 4.320 -0.086 0.000 0.209 290 K C 2.282 178.817 176.600 -0.108 0.000 1.048 290 K CA 1.394 57.600 56.287 -0.135 0.000 0.927 290 K CB -0.189 32.214 32.500 -0.161 0.000 0.712 290 K HN 0.214 nan 8.250 nan 0.000 0.441 291 L N -0.180 120.984 121.223 -0.098 0.000 2.046 291 L HA -0.178 4.110 4.340 -0.086 0.000 0.208 291 L C 2.439 179.450 176.870 0.235 0.000 1.077 291 L CA 0.952 55.785 54.840 -0.013 0.000 0.747 291 L CB -0.390 41.652 42.059 -0.028 0.000 0.896 291 L HN 0.099 nan 8.230 nan 0.000 0.432 292 F N 0.417 120.428 119.950 0.102 0.000 2.186 292 F HA -0.211 4.266 4.527 -0.084 0.000 0.299 292 F C 2.183 177.970 175.800 -0.022 0.000 1.090 292 F CA 1.260 59.283 58.000 0.039 0.000 1.307 292 F CB -0.223 38.685 39.000 -0.152 0.000 1.019 292 F HN -0.070 nan 8.300 nan 0.000 0.489 293 L N -0.132 121.048 121.223 -0.072 0.000 2.056 293 L HA -0.123 4.165 4.340 -0.086 0.000 0.207 293 L C 2.203 178.980 176.870 -0.155 0.000 1.078 293 L CA 1.516 56.257 54.840 -0.166 0.000 0.749 293 L CB -1.222 40.783 42.059 -0.089 0.000 0.901 293 L HN 0.238 nan 8.230 nan 0.000 0.433 294 L N 0.103 121.269 121.223 -0.096 0.000 2.043 294 L HA -0.160 4.128 4.340 -0.086 0.000 0.212 294 L C 2.493 179.320 176.870 -0.072 0.000 1.075 294 L CA 2.148 56.943 54.840 -0.075 0.000 0.752 294 L CB -1.229 40.792 42.059 -0.064 0.000 0.891 294 L HN 0.329 nan 8.230 nan 0.000 0.432 295 A N -0.407 122.373 122.820 -0.067 0.000 1.877 295 A HA -0.176 4.092 4.320 -0.086 0.000 0.216 295 A C 2.282 179.765 177.584 -0.169 0.000 1.186 295 A CA 2.020 54.020 52.037 -0.062 0.000 0.620 295 A CB -0.821 18.192 19.000 0.021 0.000 0.822 295 A HN 0.496 nan 8.150 nan 0.000 0.443 296 I N -0.394 119.985 120.570 -0.318 0.000 2.163 296 I HA -0.243 3.875 4.170 -0.086 0.000 0.243 296 I C 2.383 178.394 176.117 -0.177 0.000 1.085 296 I CA 1.266 62.384 61.300 -0.302 0.000 1.347 296 I CB -0.424 37.338 38.000 -0.398 0.000 1.044 296 I HN 0.158 nan 8.210 nan 0.000 0.408 297 V N 0.909 120.733 119.914 -0.150 0.000 2.282 297 V HA -0.339 3.729 4.120 -0.086 0.000 0.249 297 V C 2.581 178.620 176.094 -0.091 0.000 1.057 297 V CA 2.025 64.260 62.300 -0.109 0.000 1.032 297 V CB -0.808 30.962 31.823 -0.089 0.000 0.645 297 V HN 0.394 nan 8.190 nan 0.000 0.447 298 R N -0.224 120.232 120.500 -0.074 0.000 2.092 298 R HA -0.102 4.187 4.340 -0.086 0.000 0.231 298 R C 2.527 178.795 176.300 -0.053 0.000 1.119 298 R CA 1.608 57.677 56.100 -0.051 0.000 0.970 298 R CB -0.451 29.836 30.300 -0.022 0.000 0.864 298 R HN 0.521 nan 8.270 nan 0.000 0.440 299 S N 1.310 116.974 115.700 -0.060 0.000 2.383 299 S HA -0.056 4.362 4.470 -0.086 0.000 0.227 299 S C 1.995 176.561 174.600 -0.058 0.000 1.026 299 S CA 0.911 59.084 58.200 -0.045 0.000 0.981 299 S CB -0.118 63.055 63.200 -0.045 0.000 0.818 299 S HN 0.208 nan 8.310 nan 0.000 0.472 300 L N 0.939 122.110 121.223 -0.085 0.000 2.109 300 L HA -0.045 4.243 4.340 -0.086 0.000 0.207 300 L C 2.381 179.153 176.870 -0.164 0.000 1.086 300 L CA 1.048 55.825 54.840 -0.105 0.000 0.760 300 L CB -0.325 41.665 42.059 -0.115 0.000 0.910 300 L HN 0.224 nan 8.230 nan 0.000 0.437 301 K N 0.181 120.481 120.400 -0.167 0.000 2.103 301 K HA -0.167 4.102 4.320 -0.086 0.000 0.207 301 K C 1.989 178.444 176.600 -0.243 0.000 1.048 301 K CA 1.394 57.541 56.287 -0.234 0.000 0.930 301 K CB -0.123 32.296 32.500 -0.134 0.000 0.716 301 K HN 0.232 nan 8.250 nan 0.000 0.444 302 I N 0.534 121.051 120.570 -0.088 0.000 2.233 302 I HA -0.265 3.853 4.170 -0.086 0.000 0.243 302 I C 2.523 178.687 176.117 0.079 0.000 1.093 302 I CA 1.224 62.536 61.300 0.020 0.000 1.380 302 I CB -0.300 37.712 38.000 0.020 0.000 1.067 302 I HN 0.193 nan 8.210 nan 0.000 0.413 303 S N -0.482 115.229 115.700 0.018 0.000 2.382 303 S HA -0.271 4.147 4.470 -0.086 0.000 0.228 303 S C 1.100 175.779 174.600 0.132 0.000 1.027 303 S CA 1.011 59.247 58.200 0.060 0.000 0.991 303 S CB -0.489 62.729 63.200 0.029 0.000 0.823 303 S HN 0.520 nan 8.310 nan 0.000 0.469 304 H N 0.714 119.777 119.070 -0.013 0.000 2.820 304 H HA -0.116 4.415 4.556 -0.041 0.000 0.295 304 H C -0.263 175.057 175.328 -0.013 0.000 1.187 304 H CA 1.228 57.266 56.048 -0.016 0.000 1.144 304 H CB -2.076 27.676 29.762 -0.017 0.000 1.354 304 H HN 0.497 nan 8.280 nan 0.000 0.395 305 T N -0.491 114.087 114.554 0.040 0.000 2.876 305 T HA 0.284 4.583 4.350 -0.086 0.000 0.289 305 T C -1.627 173.064 174.700 -0.015 0.000 1.014 305 T CA -1.521 60.605 62.100 0.044 0.000 0.986 305 T CB 1.960 70.869 68.868 0.069 0.000 1.021 305 T HN -0.117 nan 8.240 nan 0.000 0.458 306 P HA -0.039 nan 4.420 nan 0.000 0.216 306 P C -0.575 176.474 177.300 -0.419 0.000 1.153 306 P CA 1.349 64.303 63.100 -0.243 0.000 0.858 306 P CB 0.082 31.639 31.700 -0.239 0.000 0.789 307 Y N -1.098 119.216 120.300 0.024 0.000 2.468 307 Y HA 0.466 4.963 4.550 -0.089 0.000 0.342 307 Y C 0.563 176.473 175.900 0.018 0.000 1.021 307 Y CA -1.549 56.563 58.100 0.021 0.000 1.079 307 Y CB 1.083 39.562 38.460 0.032 0.000 1.226 307 Y HN -0.252 nan 8.280 nan 0.000 0.460 308 I N -1.593 119.081 120.570 0.172 0.000 2.892 308 I HA 0.749 4.868 4.170 -0.086 0.000 0.306 308 I C 0.058 176.255 176.117 0.134 0.000 1.078 308 I CA -1.016 60.351 61.300 0.111 0.000 1.032 308 I CB 1.572 39.596 38.000 0.040 0.000 1.229 308 I HN 0.567 nan 8.210 nan 0.000 0.435 309 T N 0.001 114.630 114.554 0.124 0.000 2.849 309 T HA 0.303 4.601 4.350 -0.086 0.000 0.284 309 T C 0.703 175.525 174.700 0.203 0.000 1.004 309 T CA -0.110 62.090 62.100 0.166 0.000 1.021 309 T CB 0.564 69.525 68.868 0.155 0.000 1.013 309 T HN 0.674 nan 8.240 nan 0.000 0.527 310 F N 1.568 121.606 119.950 0.145 0.000 2.171 310 F HA 0.081 4.556 4.527 -0.086 0.000 0.300 310 F C 2.345 178.269 175.800 0.208 0.000 1.090 310 F CA 2.014 60.132 58.000 0.196 0.000 1.293 310 F CB -0.807 38.334 39.000 0.235 0.000 1.013 310 F HN 0.761 nan 8.300 nan 0.000 0.486 311 G N -0.386 108.644 108.800 0.384 0.000 2.418 311 G HA2 -0.330 3.578 3.960 -0.086 0.000 0.217 311 G HA3 -0.330 3.578 3.960 -0.086 0.000 0.217 311 G C 1.426 176.411 174.900 0.142 0.000 1.158 311 G CA 1.003 46.270 45.100 0.278 0.000 0.771 311 G HN 0.398 nan 8.290 nan 0.000 0.545 312 D N 1.245 121.709 120.400 0.107 0.000 2.092 312 D HA -0.087 4.501 4.640 -0.086 0.000 0.193 312 D C 2.799 179.111 176.300 0.020 0.000 0.994 312 D CA 1.507 55.544 54.000 0.062 0.000 0.828 312 D CB -0.523 40.308 40.800 0.050 0.000 0.963 312 D HN 0.223 nan 8.370 nan 0.000 0.450 313 A N 0.606 123.397 122.820 -0.048 0.000 1.908 313 A HA -0.218 4.050 4.320 -0.086 0.000 0.218 313 A C 2.208 179.800 177.584 0.014 0.000 1.181 313 A CA 2.088 54.039 52.037 -0.143 0.000 0.627 313 A CB -0.776 18.011 19.000 -0.354 0.000 0.818 313 A HN 0.469 nan 8.150 nan 0.000 0.445 314 E N -0.602 119.609 120.200 0.018 0.000 2.106 314 E HA -0.199 4.100 4.350 -0.086 0.000 0.192 314 E C 1.787 178.525 176.600 0.231 0.000 0.984 314 E CA 1.152 57.649 56.400 0.162 0.000 0.806 314 E CB -0.057 29.704 29.700 0.102 0.000 0.750 314 E HN 0.514 nan 8.360 nan 0.000 0.458 315 E N 0.279 120.572 120.200 0.154 0.000 2.106 315 E HA -0.135 4.163 4.350 -0.086 0.000 0.192 315 E C 2.057 178.727 176.600 0.116 0.000 0.984 315 E CA 0.891 57.370 56.400 0.131 0.000 0.806 315 E CB -0.393 29.367 29.700 0.099 0.000 0.750 315 E HN 0.152 nan 8.360 nan 0.000 0.458 316 S N 0.029 115.790 115.700 0.102 0.000 2.368 316 S HA -0.196 4.223 4.470 -0.086 0.000 0.225 316 S C 2.040 176.714 174.600 0.123 0.000 1.030 316 S CA 1.091 59.338 58.200 0.079 0.000 0.999 316 S CB -0.347 62.872 63.200 0.032 0.000 0.844 316 S HN 0.388 nan 8.310 nan 0.000 0.459 317 Y N 1.957 122.300 120.300 0.072 0.000 2.224 317 Y HA -0.052 4.445 4.550 -0.088 0.000 0.289 317 Y C 2.026 178.007 175.900 0.135 0.000 1.146 317 Y CA 1.934 60.117 58.100 0.138 0.000 1.182 317 Y CB -0.338 38.294 38.460 0.286 0.000 0.983 317 Y HN 0.230 nan 8.280 nan 0.000 0.524 318 K N 0.151 120.583 120.400 0.053 0.000 2.057 318 K HA -0.163 4.105 4.320 -0.086 0.000 0.207 318 K C 2.034 178.600 176.600 -0.056 0.000 1.049 318 K CA 2.011 58.272 56.287 -0.043 0.000 0.931 318 K CB -0.292 32.252 32.500 0.074 0.000 0.714 318 K HN 0.386 nan 8.250 nan 0.000 0.440 319 I N 0.516 121.083 120.570 -0.005 0.000 2.202 319 I HA -0.270 3.849 4.170 -0.086 0.000 0.242 319 I C 2.242 178.353 176.117 -0.009 0.000 1.091 319 I CA 0.960 62.259 61.300 -0.002 0.000 1.368 319 I CB -0.275 37.735 38.000 0.017 0.000 1.058 319 I HN -0.067 nan 8.210 nan 0.000 0.410 320 V N 0.319 120.230 119.914 -0.004 0.000 2.255 320 V HA -0.367 3.701 4.120 -0.086 0.000 0.247 320 V C 2.644 178.766 176.094 0.047 0.000 1.051 320 V CA 2.067 64.397 62.300 0.050 0.000 1.018 320 V CB -0.600 31.257 31.823 0.056 0.000 0.641 320 V HN 0.582 nan 8.190 nan 0.000 0.445 321 C N -0.383 118.840 119.300 -0.129 0.000 2.398 321 C HA -0.187 4.221 4.460 -0.086 0.000 0.276 321 C C 2.836 177.822 174.990 -0.007 0.000 1.222 321 C CA 1.534 60.481 59.018 -0.118 0.000 1.746 321 C CB -0.907 26.672 27.740 -0.269 0.000 2.039 321 C HN 0.650 nan 8.230 nan 0.000 0.470 322 E N 0.985 121.172 120.200 -0.022 0.000 2.153 322 E HA -0.156 4.142 4.350 -0.086 0.000 0.194 322 E C 1.969 178.557 176.600 -0.020 0.000 0.988 322 E CA 1.345 57.739 56.400 -0.009 0.000 0.811 322 E CB -0.331 29.361 29.700 -0.013 0.000 0.746 322 E HN 0.615 nan 8.360 nan 0.000 0.466 323 E N -1.058 119.123 120.200 -0.031 0.000 2.058 323 E HA -0.198 4.100 4.350 -0.086 0.000 0.194 323 E C 1.269 177.748 176.600 -0.203 0.000 0.997 323 E CA 1.187 57.510 56.400 -0.129 0.000 0.801 323 E CB -0.214 29.364 29.700 -0.204 0.000 0.746 323 E HN 0.420 nan 8.360 nan 0.000 0.450 324 Y N -0.461 119.808 120.300 -0.053 0.000 2.471 324 Y HA 0.173 4.671 4.550 -0.088 0.000 0.286 324 Y C 1.282 177.158 175.900 -0.039 0.000 1.188 324 Y CA 0.406 58.475 58.100 -0.051 0.000 1.286 324 Y CB 0.933 39.350 38.460 -0.072 0.000 1.072 324 Y HN 0.122 nan 8.280 nan 0.000 0.517 325 G N 0.303 109.141 108.800 0.062 0.000 2.160 325 G HA2 -0.229 3.679 3.960 -0.086 0.000 0.244 325 G HA3 -0.229 3.679 3.960 -0.086 0.000 0.244 325 G C -0.168 174.769 174.900 0.062 0.000 1.022 325 G CA -0.084 45.042 45.100 0.044 0.000 0.741 325 G HN 0.254 nan 8.290 nan 0.000 0.508 326 E N -0.109 120.134 120.200 0.071 0.000 2.244 326 E HA 0.447 4.746 4.350 -0.086 0.000 0.266 326 E C 0.476 177.137 176.600 0.102 0.000 0.914 326 E CA -0.862 55.600 56.400 0.102 0.000 0.794 326 E CB 1.164 30.923 29.700 0.098 0.000 1.210 326 E HN 0.433 nan 8.360 nan 0.000 0.414 327 R N 1.953 122.530 120.500 0.130 0.000 2.404 327 R HA 0.417 4.706 4.340 -0.086 0.000 0.291 327 R C -2.170 174.204 176.300 0.123 0.000 1.025 327 R CA -1.854 54.298 56.100 0.088 0.000 0.991 327 R CB 0.148 30.486 30.300 0.063 0.000 1.053 327 R HN 0.235 nan 8.270 nan 0.000 0.479 328 P HA 0.169 nan 4.420 nan 0.000 0.279 328 P C -0.353 177.071 177.300 0.206 0.000 1.239 328 P CA -0.404 62.785 63.100 0.148 0.000 0.789 328 P CB 0.742 32.505 31.700 0.104 0.000 0.933 329 R N 1.261 121.938 120.500 0.295 0.000 2.738 329 R HA 0.336 4.624 4.340 -0.086 0.000 0.275 329 R C 0.256 176.637 176.300 0.136 0.000 1.121 329 R CA -0.888 55.273 56.100 0.102 0.000 1.207 329 R CB -0.040 30.267 30.300 0.012 0.000 1.141 329 R HN 0.294 nan 8.270 nan 0.000 0.571 330 V N 0.464 120.402 119.914 0.040 0.000 3.036 330 V HA -0.032 4.036 4.120 -0.086 0.000 0.308 330 V C 1.852 177.984 176.094 0.063 0.000 1.070 330 V CA 0.110 62.452 62.300 0.069 0.000 1.056 330 V CB 1.203 33.047 31.823 0.036 0.000 1.084 330 V HN 0.852 nan 8.190 nan 0.000 0.471 331 H N 2.428 121.523 119.070 0.042 0.000 2.292 331 H HA -0.212 4.292 4.556 -0.087 0.000 0.292 331 H C 2.196 177.555 175.328 0.051 0.000 1.100 331 H CA 2.899 59.003 56.048 0.093 0.000 1.238 331 H CB 0.079 29.892 29.762 0.086 0.000 1.355 331 H HN 0.792 nan 8.280 nan 0.000 0.484 332 S N -0.378 115.369 115.700 0.079 0.000 2.402 332 S HA -0.189 4.229 4.470 -0.086 0.000 0.229 332 S C 2.042 176.597 174.600 -0.075 0.000 1.021 332 S CA 1.226 59.426 58.200 0.000 0.000 0.974 332 S CB -0.200 62.992 63.200 -0.014 0.000 0.800 332 S HN 0.596 nan 8.310 nan 0.000 0.484 333 Q N 0.861 120.556 119.800 -0.174 0.000 2.119 333 Q HA 0.066 4.354 4.340 -0.086 0.000 0.201 333 Q C 2.303 177.902 176.000 -0.669 0.000 0.972 333 Q CA 1.331 56.884 55.803 -0.418 0.000 0.847 333 Q CB -0.443 28.069 28.738 -0.378 0.000 0.903 333 Q HN 0.583 nan 8.270 nan 0.000 0.433 334 L N -1.131 119.811 121.223 -0.469 0.000 2.083 334 L HA -0.188 4.100 4.340 -0.086 0.000 0.209 334 L C 2.157 178.821 176.870 -0.343 0.000 1.083 334 L CA 1.035 55.478 54.840 -0.662 0.000 0.752 334 L CB -0.549 41.063 42.059 -0.746 0.000 0.899 334 L HN 0.356 nan 8.230 nan 0.000 0.433 335 W N 1.131 122.281 121.300 -0.249 0.000 2.321 335 W HA -0.240 4.367 4.660 -0.087 0.000 0.306 335 W C 2.854 179.284 176.519 -0.149 0.000 1.217 335 W CA 2.183 59.414 57.345 -0.190 0.000 1.257 335 W CB -0.137 29.113 29.460 -0.351 0.000 1.145 335 W HN 0.048 nan 8.180 nan 0.000 0.509 336 S N -1.315 114.319 115.700 -0.110 0.000 2.387 336 S HA -0.207 4.211 4.470 -0.086 0.000 0.226 336 S C 1.533 176.057 174.600 -0.127 0.000 1.026 336 S CA 1.366 59.471 58.200 -0.158 0.000 0.972 336 S CB -1.003 62.103 63.200 -0.157 0.000 0.814 336 S HN 0.393 nan 8.310 nan 0.000 0.477 337 Y N 1.037 121.251 120.300 -0.143 0.000 2.181 337 Y HA -0.123 4.375 4.550 -0.087 0.000 0.288 337 Y C 2.472 178.352 175.900 -0.034 0.000 1.146 337 Y CA 0.454 58.494 58.100 -0.101 0.000 1.164 337 Y CB -0.292 38.065 38.460 -0.171 0.000 0.982 337 Y HN 0.193 nan 8.280 nan 0.000 0.515 338 L N 0.769 122.055 121.223 0.105 0.000 2.046 338 L HA -0.242 4.046 4.340 -0.086 0.000 0.208 338 L C 1.939 178.766 176.870 -0.072 0.000 1.077 338 L CA 1.651 56.570 54.840 0.131 0.000 0.747 338 L CB -0.959 41.203 42.059 0.171 0.000 0.896 338 L HN 0.183 nan 8.230 nan 0.000 0.432 339 N N -0.201 118.346 118.700 -0.254 0.000 2.061 339 N HA -0.259 4.429 4.740 -0.086 0.000 0.193 339 N C 1.565 177.015 175.510 -0.100 0.000 1.030 339 N CA 1.899 54.799 53.050 -0.249 0.000 0.856 339 N CB -0.140 38.164 38.487 -0.305 0.000 1.023 339 N HN 0.542 nan 8.380 nan 0.000 0.424 340 D N 0.491 120.870 120.400 -0.035 0.000 2.117 340 D HA -0.039 4.549 4.640 -0.086 0.000 0.198 340 D C 2.270 178.575 176.300 0.009 0.000 0.982 340 D CA 0.675 54.679 54.000 0.005 0.000 0.828 340 D CB -0.044 40.789 40.800 0.056 0.000 0.967 340 D HN 0.169 nan 8.370 nan 0.000 0.464 341 L N -0.057 121.185 121.223 0.031 0.000 2.083 341 L HA -0.096 4.192 4.340 -0.086 0.000 0.209 341 L C 2.746 179.617 176.870 0.001 0.000 1.083 341 L CA 0.905 55.758 54.840 0.022 0.000 0.752 341 L CB -0.457 41.632 42.059 0.050 0.000 0.899 341 L HN 0.080 nan 8.230 nan 0.000 0.433 342 R N 0.382 120.876 120.500 -0.010 0.000 2.075 342 R HA -0.213 4.075 4.340 -0.086 0.000 0.232 342 R C 2.174 178.463 176.300 -0.019 0.000 1.126 342 R CA 1.637 57.727 56.100 -0.018 0.000 0.963 342 R CB -0.025 30.251 30.300 -0.041 0.000 0.858 342 R HN 0.184 nan 8.270 nan 0.000 0.435 343 E N 0.705 120.889 120.200 -0.027 0.000 2.118 343 E HA -0.150 4.148 4.350 -0.086 0.000 0.195 343 E C 1.301 177.890 176.600 -0.019 0.000 0.992 343 E CA 1.507 57.893 56.400 -0.023 0.000 0.804 343 E CB 0.168 29.853 29.700 -0.025 0.000 0.741 343 E HN 0.275 nan 8.360 nan 0.000 0.458 344 K N -1.470 118.919 120.400 -0.017 0.000 2.487 344 K HA 0.140 4.408 4.320 -0.086 0.000 0.192 344 K C 0.924 177.511 176.600 -0.021 0.000 1.027 344 K CA 0.507 56.781 56.287 -0.021 0.000 1.054 344 K CB 0.436 32.924 32.500 -0.020 0.000 0.824 344 K HN 0.258 nan 8.250 nan 0.000 0.510 345 G N 1.511 110.303 108.800 -0.014 0.000 2.143 345 G HA2 -0.270 3.638 3.960 -0.086 0.000 0.249 345 G HA3 -0.270 3.638 3.960 -0.086 0.000 0.249 345 G C 0.727 175.623 174.900 -0.007 0.000 0.981 345 G CA 0.213 45.308 45.100 -0.008 0.000 0.665 345 G HN 0.298 nan 8.290 nan 0.000 0.528 346 I N -0.975 119.588 120.570 -0.011 0.000 2.406 346 I HA 0.160 4.278 4.170 -0.086 0.000 0.249 346 I C 1.261 177.366 176.117 -0.019 0.000 1.122 346 I CA 0.852 62.142 61.300 -0.016 0.000 1.431 346 I CB 0.095 38.083 38.000 -0.020 0.000 1.087 346 I HN 0.143 nan 8.210 nan 0.000 0.424 347 V N 0.165 120.071 119.914 -0.013 0.000 3.001 347 V HA 0.334 4.402 4.120 -0.086 0.000 0.314 347 V C -1.171 174.929 176.094 0.010 0.000 1.099 347 V CA -0.612 61.681 62.300 -0.012 0.000 0.989 347 V CB 2.523 34.337 31.823 -0.015 0.000 1.040 347 V HN 0.073 nan 8.190 nan 0.000 0.434 348 E N 1.088 121.305 120.200 0.028 0.000 2.227 348 E HA 0.702 5.000 4.350 -0.086 0.000 0.268 348 E C -0.679 175.986 176.600 0.109 0.000 0.907 348 E CA -0.469 55.968 56.400 0.063 0.000 0.786 348 E CB 2.090 31.836 29.700 0.077 0.000 1.191 348 E HN 0.848 nan 8.360 nan 0.000 0.411 349 T N -0.316 114.298 114.554 0.101 0.000 2.916 349 T HA 0.856 5.155 4.350 -0.086 0.000 0.292 349 T C -0.539 174.213 174.700 0.086 0.000 1.055 349 T CA -1.199 60.970 62.100 0.115 0.000 1.009 349 T CB 1.340 70.248 68.868 0.067 0.000 1.118 349 T HN 0.470 nan 8.240 nan 0.000 0.497 350 R N 0.530 121.056 120.500 0.044 0.000 2.707 350 R HA 0.612 4.901 4.340 -0.086 0.000 0.272 350 R C -1.368 174.905 176.300 -0.046 0.000 1.011 350 R CA -1.136 54.942 56.100 -0.037 0.000 0.893 350 R CB 1.325 31.529 30.300 -0.160 0.000 1.233 350 R HN 0.460 nan 8.270 nan 0.000 0.464 351 Q N 1.244 121.018 119.800 -0.042 0.000 2.293 351 Q HA 0.229 4.517 4.340 -0.086 0.000 0.251 351 Q C -0.508 175.452 176.000 -0.066 0.000 0.930 351 Q CA 0.062 55.849 55.803 -0.025 0.000 0.893 351 Q CB 1.010 29.743 28.738 -0.008 0.000 1.215 351 Q HN 0.533 nan 8.270 nan 0.000 0.425 363 T N 3.320 117.952 114.554 0.131 0.000 2.806 363 T HA 0.733 5.031 4.350 -0.086 0.000 0.290 363 T C -0.397 174.401 174.700 0.163 0.000 0.966 363 T CA -0.365 61.827 62.100 0.153 0.000 1.060 363 T CB 1.000 70.002 68.868 0.222 0.000 0.927 363 T HN 0.260 nan 8.240 nan 0.000 0.485 364 L N 3.928 125.214 121.223 0.104 0.000 2.334 364 L HA 0.669 4.957 4.340 -0.086 0.000 0.276 364 L C -0.444 176.558 176.870 0.220 0.000 1.014 364 L CA -0.998 53.916 54.840 0.124 0.000 0.815 364 L CB 1.589 43.607 42.059 -0.068 0.000 1.268 364 L HN 0.489 nan 8.230 nan 0.000 0.428 365 I N 1.239 121.970 120.570 0.268 0.000 2.545 365 I HA 0.479 4.598 4.170 -0.086 0.000 0.292 365 I C -0.330 175.887 176.117 0.167 0.000 1.040 365 I CA -0.264 61.159 61.300 0.204 0.000 1.068 365 I CB 2.225 40.277 38.000 0.087 0.000 1.251 365 I HN 0.540 nan 8.210 nan 0.000 0.424 366 S N 6.001 121.743 115.700 0.069 0.000 2.569 366 S HA 0.718 5.136 4.470 -0.086 0.000 0.280 366 S C -1.112 173.431 174.600 -0.095 0.000 1.111 366 S CA -0.547 57.571 58.200 -0.137 0.000 0.887 366 S CB 1.514 64.469 63.200 -0.408 0.000 1.095 366 S HN 0.479 nan 8.310 nan 0.000 0.476 367 I N 3.577 124.076 120.570 -0.118 0.000 2.390 367 I HA 0.388 4.506 4.170 -0.086 0.000 0.283 367 I C 1.101 177.165 176.117 -0.089 0.000 1.016 367 I CA -0.535 60.714 61.300 -0.085 0.000 1.151 367 I CB 1.492 39.442 38.000 -0.083 0.000 1.293 367 I HN 0.910 nan 8.210 nan 0.000 0.458 368 G N 2.444 111.204 108.800 -0.066 0.000 2.921 368 G HA2 -0.075 3.833 3.960 -0.086 0.000 0.213 368 G HA3 -0.075 3.833 3.960 -0.086 0.000 0.213 368 G C 1.197 176.081 174.900 -0.026 0.000 1.143 368 G CA 0.648 45.715 45.100 -0.056 0.000 0.764 368 G HN 0.567 nan 8.290 nan 0.000 0.542 369 T N -2.657 111.887 114.554 -0.016 0.000 3.086 369 T HA 0.321 4.619 4.350 -0.086 0.000 0.250 369 T C 0.251 174.950 174.700 -0.001 0.000 1.074 369 T CA 0.029 62.130 62.100 0.002 0.000 0.988 369 T CB 0.616 69.496 68.868 0.020 0.000 0.988 369 T HN 0.006 nan 8.240 nan 0.000 0.530 370 E N 1.719 121.909 120.200 -0.016 0.000 2.304 370 E HA 0.386 4.684 4.350 -0.086 0.000 0.277 370 E C -3.150 173.432 176.600 -0.029 0.000 0.898 370 E CA -2.284 54.106 56.400 -0.017 0.000 0.764 370 E CB 2.524 32.214 29.700 -0.017 0.000 1.216 370 E HN 0.057 nan 8.360 nan 0.000 0.419 371 P HA 0.103 nan 4.420 nan 0.000 0.265 371 P C 0.910 178.186 177.300 -0.039 0.000 1.193 371 P CA 0.141 63.221 63.100 -0.033 0.000 0.765 371 P CB 0.611 32.296 31.700 -0.025 0.000 0.823 372 L N 1.586 122.778 121.223 -0.052 0.000 2.291 372 L HA -0.116 4.173 4.340 -0.086 0.000 0.214 372 L C 1.352 178.194 176.870 -0.047 0.000 1.120 372 L CA 1.231 56.036 54.840 -0.058 0.000 0.799 372 L CB -0.506 41.504 42.059 -0.081 0.000 0.925 372 L HN 0.343 nan 8.230 nan 0.000 0.446 373 D N -0.578 119.799 120.400 -0.038 0.000 2.149 373 D HA -0.121 4.468 4.640 -0.086 0.000 0.201 373 D C 2.180 178.467 176.300 -0.022 0.000 0.972 373 D CA 1.291 55.274 54.000 -0.028 0.000 0.835 373 D CB 0.001 40.788 40.800 -0.021 0.000 0.966 373 D HN 0.130 nan 8.370 nan 0.000 0.476 374 T N 0.789 115.330 114.554 -0.022 0.000 2.978 374 T HA -0.025 4.273 4.350 -0.086 0.000 0.262 374 T C 1.749 176.437 174.700 -0.020 0.000 1.063 374 T CA 0.080 62.170 62.100 -0.017 0.000 1.140 374 T CB -0.014 68.846 68.868 -0.014 0.000 0.886 374 T HN -0.005 nan 8.240 nan 0.000 0.470 375 L N 1.831 123.039 121.223 -0.026 0.000 2.005 375 L HA 0.055 4.343 4.340 -0.086 0.000 0.207 375 L C 2.370 179.221 176.870 -0.033 0.000 1.072 375 L CA 1.938 56.760 54.840 -0.031 0.000 0.744 375 L CB -0.833 41.203 42.059 -0.039 0.000 0.895 375 L HN 0.236 nan 8.230 nan 0.000 0.433 376 E N -0.603 119.577 120.200 -0.034 0.000 2.114 376 E HA -0.303 3.996 4.350 -0.086 0.000 0.199 376 E C 2.016 178.607 176.600 -0.016 0.000 1.008 376 E CA 1.516 57.899 56.400 -0.028 0.000 0.810 376 E CB -0.181 29.504 29.700 -0.026 0.000 0.739 376 E HN 0.637 nan 8.360 nan 0.000 0.456 377 A N 0.228 123.041 122.820 -0.013 0.000 1.898 377 A HA -0.119 4.149 4.320 -0.086 0.000 0.216 377 A C 2.391 179.970 177.584 -0.009 0.000 1.181 377 A CA 1.439 53.473 52.037 -0.006 0.000 0.620 377 A CB -0.527 18.469 19.000 -0.006 0.000 0.819 377 A HN 0.227 nan 8.150 nan 0.000 0.442 378 V N 0.346 120.250 119.914 -0.015 0.000 2.427 378 V HA -0.227 3.841 4.120 -0.086 0.000 0.248 378 V C 2.384 178.461 176.094 -0.028 0.000 1.051 378 V CA 1.884 64.173 62.300 -0.018 0.000 1.048 378 V CB -0.688 31.124 31.823 -0.018 0.000 0.666 378 V HN 0.565 nan 8.190 nan 0.000 0.456 379 I N -0.200 120.348 120.570 -0.037 0.000 2.286 379 I HA -0.182 3.936 4.170 -0.086 0.000 0.245 379 I C 2.540 178.618 176.117 -0.066 0.000 1.104 379 I CA 1.585 62.850 61.300 -0.058 0.000 1.397 379 I CB -0.834 37.125 38.000 -0.068 0.000 1.072 379 I HN 0.255 nan 8.210 nan 0.000 0.417 380 T N 0.952 115.485 114.554 -0.035 0.000 2.720 380 T HA -0.224 4.074 4.350 -0.086 0.000 0.268 380 T C 1.986 176.690 174.700 0.007 0.000 1.037 380 T CA 1.398 63.499 62.100 0.001 0.000 1.144 380 T CB -0.201 68.698 68.868 0.052 0.000 0.864 380 T HN 0.265 nan 8.240 nan 0.000 0.444 381 K N 0.803 121.204 120.400 0.001 0.000 2.020 381 K HA -0.101 4.167 4.320 -0.086 0.000 0.212 381 K C 2.293 178.885 176.600 -0.014 0.000 1.050 381 K CA 1.396 57.683 56.287 0.001 0.000 0.929 381 K CB -0.456 32.042 32.500 -0.003 0.000 0.714 381 K HN 0.328 nan 8.250 nan 0.000 0.443 382 L N 0.764 121.966 121.223 -0.034 0.000 2.042 382 L HA -0.204 4.084 4.340 -0.086 0.000 0.210 382 L C 2.527 179.355 176.870 -0.071 0.000 1.076 382 L CA 1.116 55.928 54.840 -0.047 0.000 0.749 382 L CB -0.422 41.604 42.059 -0.054 0.000 0.893 382 L HN 0.221 nan 8.230 nan 0.000 0.432 383 I N -0.208 120.293 120.570 -0.115 0.000 2.179 383 I HA -0.294 3.824 4.170 -0.086 0.000 0.242 383 I C 2.587 178.646 176.117 -0.096 0.000 1.088 383 I CA 1.424 62.609 61.300 -0.192 0.000 1.357 383 I CB -0.305 37.449 38.000 -0.409 0.000 1.051 383 I HN 0.215 nan 8.210 nan 0.000 0.409 384 K N 0.766 121.162 120.400 -0.005 0.000 2.063 384 K HA -0.243 4.025 4.320 -0.086 0.000 0.208 384 K C 2.044 178.662 176.600 0.030 0.000 1.048 384 K CA 1.949 58.280 56.287 0.074 0.000 0.928 384 K CB -0.250 32.306 32.500 0.095 0.000 0.713 384 K HN 0.516 nan 8.250 nan 0.000 0.442 385 E N 1.344 121.547 120.200 0.005 0.000 2.077 385 E HA -0.271 4.028 4.350 -0.086 0.000 0.193 385 E C 2.015 178.612 176.600 -0.005 0.000 0.989 385 E CA 1.457 57.857 56.400 0.000 0.000 0.800 385 E CB -0.152 29.544 29.700 -0.005 0.000 0.746 385 E HN 0.378 nan 8.360 nan 0.000 0.452 386 E N 0.836 121.023 120.200 -0.021 0.000 2.153 386 E HA -0.124 4.175 4.350 -0.086 0.000 0.194 386 E C 1.799 178.393 176.600 -0.010 0.000 0.988 386 E CA 0.892 57.279 56.400 -0.023 0.000 0.811 386 E CB 0.001 29.674 29.700 -0.046 0.000 0.746 386 E HN 0.389 nan 8.360 nan 0.000 0.466 387 L N 1.066 122.288 121.223 -0.001 0.000 2.685 387 L HA 0.239 4.527 4.340 -0.086 0.000 0.233 387 L C 1.214 178.105 176.870 0.036 0.000 1.173 387 L CA -0.451 54.403 54.840 0.024 0.000 0.961 387 L CB -0.119 41.971 42.059 0.051 0.000 1.217 387 L HN 0.061 nan 8.230 nan 0.000 0.478 388 R N 0.000 120.516 120.500 0.026 0.000 2.786 388 R HA 0.000 4.288 4.340 -0.086 0.000 0.208 388 R CA 0.000 56.114 56.100 0.024 0.000 0.921 388 R CB 0.000 30.309 30.300 0.015 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535