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 3fxg_1_D DATA FIRST_RESID 3 DATA SEQUENCE SVKDFPKIKA IRSFIIGGVG SGGDYHNVKG GHWLIDSDIS TPASKWEQYK DATA SEQUENCE KSRTSWGINV LGSFLVEIEA TDGTVGFATG FGGPPACWLV HQHFERFLIG DATA SEQUENCE ADPRNTNLLF EQXYRASXFY GRKGLPIAVI SVIDLALWDL LGKVRNEPVY DATA SEQUENCE RLIGGATKER LDFYCTGPEP TAAKAXGFWG GKVPLPFCPD DGHEGLRKNV DATA SEQUENCE EFLRKHREAV GPDFPIXVDC YXSLNVSYTI ELVKACLDLN INWWEECLSP DATA SEQUENCE DDTDGFALIK RAHPTVKFTT GEHEYSRYGF RKLVEGRNLD IIQPDVXWLG DATA SEQUENCE GLTELLKVAA LAAAYDVPVV PHASGPYSYH FQISQPNTPF QEYLANSPDG DATA SEQUENCE KSVLPVFGDL FIDEPIPTKG YLTTADLDKP GFGLTINPAA RAKLIPSDYL DATA SEQUENCE FKVPE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.015 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.206 63.200 0.009 0.000 0.593 4 V N 0.454 120.379 119.914 0.019 0.000 3.155 4 V HA 0.668 4.788 4.120 -0.000 0.000 0.313 4 V C -0.354 175.763 176.094 0.037 0.000 1.162 4 V CA -1.327 60.989 62.300 0.027 0.000 1.048 4 V CB 1.530 33.368 31.823 0.026 0.000 1.092 4 V HN 0.241 nan 8.190 nan 0.000 0.447 5 K N 0.851 121.283 120.400 0.054 0.000 2.489 5 K HA 0.036 4.356 4.320 -0.000 0.000 0.278 5 K C -0.580 176.076 176.600 0.092 0.000 1.000 5 K CA 0.154 56.485 56.287 0.073 0.000 1.012 5 K CB 0.295 32.864 32.500 0.116 0.000 0.903 5 K HN 0.928 nan 8.250 nan 0.000 0.485 6 D N 4.683 125.120 120.400 0.062 0.000 2.456 6 D HA 0.109 4.749 4.640 -0.000 0.000 0.219 6 D C -1.087 175.256 176.300 0.072 0.000 1.126 6 D CA -0.394 53.645 54.000 0.065 0.000 0.890 6 D CB -0.225 40.591 40.800 0.026 0.000 1.025 6 D HN 0.286 nan 8.370 nan 0.000 0.511 7 F N 4.652 124.592 119.950 -0.016 0.000 2.443 7 F HA 0.287 4.814 4.527 -0.000 0.000 0.353 7 F C -1.429 174.360 175.800 -0.018 0.000 1.101 7 F CA -1.513 56.474 58.000 -0.021 0.000 1.226 7 F CB 0.730 39.711 39.000 -0.031 0.000 1.140 7 F HN 0.270 nan 8.300 nan 0.000 0.557 8 P HA 0.066 nan 4.420 nan 0.000 0.271 8 P C -0.999 176.363 177.300 0.104 0.000 1.216 8 P CA -0.325 62.757 63.100 -0.029 0.000 0.776 8 P CB 0.874 32.495 31.700 -0.131 0.000 0.881 9 K N 2.164 122.609 120.400 0.076 0.000 2.098 9 K HA 0.411 4.730 4.320 -0.000 0.000 0.244 9 K C 0.611 177.250 176.600 0.065 0.000 1.014 9 K CA -0.982 55.353 56.287 0.081 0.000 0.917 9 K CB 0.682 33.216 32.500 0.056 0.000 1.072 9 K HN 0.479 nan 8.250 nan 0.000 0.477 10 I N 2.081 122.689 120.570 0.063 0.000 2.471 10 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 10 I C 1.683 177.830 176.117 0.050 0.000 1.079 10 I CA 0.294 61.630 61.300 0.059 0.000 1.398 10 I CB 0.666 38.702 38.000 0.060 0.000 1.403 10 I HN 0.577 nan 8.210 nan 0.000 0.530 11 K N 5.550 125.980 120.400 0.050 0.000 2.244 11 K HA 0.353 4.673 4.320 -0.000 0.000 0.200 11 K C 0.325 176.953 176.600 0.046 0.000 1.052 11 K CA 0.473 56.786 56.287 0.042 0.000 0.980 11 K CB 0.531 33.055 32.500 0.039 0.000 0.838 11 K HN 0.761 nan 8.250 nan 0.000 0.481 12 A N 0.663 123.521 122.820 0.062 0.000 2.601 12 A HA 0.555 4.875 4.320 -0.000 0.000 0.291 12 A C -1.895 175.747 177.584 0.096 0.000 1.075 12 A CA -0.771 51.307 52.037 0.070 0.000 0.671 12 A CB 1.031 20.071 19.000 0.066 0.000 1.277 12 A HN 0.232 nan 8.150 nan 0.000 0.417 13 I N 0.122 120.759 120.570 0.113 0.000 2.582 13 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 13 I C -0.786 175.451 176.117 0.201 0.000 1.066 13 I CA -0.644 60.741 61.300 0.141 0.000 1.053 13 I CB 1.637 39.700 38.000 0.106 0.000 1.241 13 I HN 0.799 nan 8.210 nan 0.000 0.421 14 R N 4.296 124.911 120.500 0.191 0.000 2.807 14 R HA 0.680 5.020 4.340 -0.000 0.000 0.276 14 R C -1.214 175.125 176.300 0.065 0.000 0.979 14 R CA -0.805 55.368 56.100 0.122 0.000 0.928 14 R CB 2.312 32.650 30.300 0.063 0.000 1.191 14 R HN 0.716 nan 8.270 nan 0.000 0.471 15 S N 1.070 116.722 115.700 -0.080 0.000 2.549 15 S HA 0.754 5.224 4.470 -0.000 0.000 0.280 15 S C -1.005 173.365 174.600 -0.383 0.000 1.109 15 S CA -0.799 57.406 58.200 0.008 0.000 0.905 15 S CB 1.268 64.631 63.200 0.272 0.000 1.081 15 S HN 0.381 nan 8.310 nan 0.000 0.477 16 F N 0.338 120.443 119.950 0.259 0.000 2.588 16 F HA 0.630 5.157 4.527 -0.000 0.000 0.310 16 F C -0.744 175.190 175.800 0.223 0.000 1.082 16 F CA -1.043 57.076 58.000 0.199 0.000 0.929 16 F CB 1.447 40.516 39.000 0.115 0.000 1.254 16 F HN 0.428 nan 8.300 nan 0.000 0.455 17 I N 3.104 123.899 120.570 0.377 0.000 2.359 17 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 17 I C -0.202 176.049 176.117 0.223 0.000 0.987 17 I CA -0.327 61.148 61.300 0.292 0.000 1.225 17 I CB 1.080 39.232 38.000 0.253 0.000 1.366 17 I HN 0.350 nan 8.210 nan 0.000 0.466 18 I N 5.859 126.532 120.570 0.171 0.000 2.322 18 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 18 I C 1.117 177.275 176.117 0.069 0.000 1.060 18 I CA -0.219 61.133 61.300 0.087 0.000 1.309 18 I CB 0.217 38.243 38.000 0.043 0.000 1.415 18 I HN 0.711 nan 8.210 nan 0.000 0.492 19 G N 4.084 112.913 108.800 0.048 0.000 2.594 19 G HA2 0.458 4.417 3.960 -0.000 0.000 0.243 19 G HA3 0.458 4.417 3.960 -0.000 0.000 0.243 19 G C 0.484 175.395 174.900 0.020 0.000 1.229 19 G CA 0.468 45.587 45.100 0.031 0.000 0.843 19 G HN 1.033 nan 8.290 nan 0.000 0.578 20 G N -1.354 107.456 108.800 0.017 0.000 2.593 20 G HA2 0.227 4.186 3.960 -0.000 0.000 0.237 20 G HA3 0.227 4.186 3.960 -0.000 0.000 0.237 20 G C 0.097 175.009 174.900 0.021 0.000 1.312 20 G CA 0.764 45.873 45.100 0.014 0.000 0.896 20 G HN 2.234 nan 8.290 nan 0.000 0.574 21 V N -3.886 116.040 119.914 0.019 0.000 3.158 21 V HA 0.946 5.066 4.120 -0.000 0.000 0.311 21 V C 1.613 177.720 176.094 0.021 0.000 1.181 21 V CA 0.541 62.853 62.300 0.021 0.000 1.054 21 V CB 0.950 32.781 31.823 0.015 0.000 1.085 21 V HN 3.092 nan 8.190 nan 0.000 0.446 22 G N 0.403 109.213 108.800 0.017 0.000 2.168 22 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.257 22 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.257 22 G C 0.254 175.175 174.900 0.036 0.000 0.997 22 G CA 0.761 45.874 45.100 0.023 0.000 0.708 22 G HN 1.697 nan 8.290 nan 0.000 0.520 23 S N -0.648 115.070 115.700 0.031 0.000 2.672 23 S HA 0.822 5.292 4.470 -0.000 0.000 0.291 23 S C 0.266 174.879 174.600 0.021 0.000 1.145 23 S CA 1.019 59.230 58.200 0.019 0.000 1.013 23 S CB 1.111 64.297 63.200 -0.022 0.000 1.017 23 S HN 2.313 nan 8.310 nan 0.000 0.487 24 G N 2.872 111.705 108.800 0.054 0.000 2.373 24 G HA2 0.138 4.098 3.960 -0.000 0.000 0.634 24 G HA3 0.138 4.098 3.960 -0.000 0.000 0.634 24 G C 0.632 175.643 174.900 0.185 0.000 1.267 24 G CA -0.041 45.082 45.100 0.038 0.000 1.008 24 G HN 1.281 nan 8.290 nan 0.000 0.497 25 G N -0.820 108.040 108.800 0.100 0.000 2.443 25 G HA2 0.117 4.077 3.960 -0.000 0.000 0.219 25 G HA3 0.117 4.077 3.960 -0.000 0.000 0.219 25 G C 0.647 175.509 174.900 -0.064 0.000 1.131 25 G CA 1.363 46.534 45.100 0.119 0.000 0.775 25 G HN 0.802 nan 8.290 nan 0.000 0.547 26 D N 0.098 120.561 120.400 0.105 0.000 2.367 26 D HA 0.086 4.725 4.640 -0.000 0.000 0.255 26 D C 0.873 177.161 176.300 -0.020 0.000 1.300 26 D CA -0.534 53.544 54.000 0.130 0.000 0.959 26 D CB 0.100 41.062 40.800 0.270 0.000 1.064 26 D HN 0.331 nan 8.370 nan 0.000 0.509 27 Y N 1.730 122.024 120.300 -0.011 0.000 2.256 27 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 27 Y C 1.794 177.403 175.900 -0.485 0.000 1.155 27 Y CA 1.257 59.173 58.100 -0.307 0.000 1.203 27 Y CB -0.452 37.706 38.460 -0.503 0.000 0.980 27 Y HN 0.604 nan 8.280 nan 0.000 0.530 28 H N -1.981 117.151 119.070 0.104 0.000 2.539 28 H HA 0.098 4.654 4.556 -0.000 0.000 0.269 28 H C 0.378 175.655 175.328 -0.085 0.000 0.980 28 H CA 0.040 56.052 56.048 -0.061 0.000 1.152 28 H CB -0.056 29.679 29.762 -0.045 0.000 1.407 28 H HN 0.066 nan 8.280 nan 0.000 0.564 29 N N 1.869 120.592 118.700 0.037 0.000 3.188 29 N HA 0.094 4.834 4.740 -0.000 0.000 0.279 29 N C -0.618 174.876 175.510 -0.027 0.000 1.213 29 N CA -0.370 52.694 53.050 0.023 0.000 1.138 29 N CB -0.025 38.504 38.487 0.070 0.000 1.417 29 N HN 0.167 nan 8.380 nan 0.000 0.526 30 V N -1.146 118.720 119.914 -0.081 0.000 3.166 30 V HA 0.592 4.712 4.120 -0.000 0.000 0.317 30 V C 0.385 176.464 176.094 -0.026 0.000 1.136 30 V CA -1.317 60.930 62.300 -0.088 0.000 1.035 30 V CB 1.120 32.779 31.823 -0.272 0.000 1.110 30 V HN 0.243 nan 8.190 nan 0.000 0.450 31 K N 0.894 121.310 120.400 0.026 0.000 2.355 31 K HA 0.427 4.747 4.320 -0.000 0.000 0.270 31 K C 0.579 177.214 176.600 0.058 0.000 1.003 31 K CA 0.329 56.643 56.287 0.045 0.000 0.957 31 K CB 0.560 33.097 32.500 0.061 0.000 0.939 31 K HN 1.240 nan 8.250 nan 0.000 0.482 32 G N 0.845 109.670 108.800 0.041 0.000 2.474 32 G HA2 0.304 4.264 3.960 -0.000 0.000 0.233 32 G HA3 0.304 4.264 3.960 -0.000 0.000 0.233 32 G C 0.824 175.764 174.900 0.066 0.000 1.278 32 G CA 0.180 45.306 45.100 0.043 0.000 0.861 32 G HN 0.962 nan 8.290 nan 0.000 0.567 33 G N -0.005 108.838 108.800 0.073 0.000 2.279 33 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 33 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 33 G C 0.592 175.560 174.900 0.113 0.000 1.015 33 G CA 0.505 45.653 45.100 0.081 0.000 0.621 33 G HN 1.065 nan 8.290 nan 0.000 0.506 34 H N 1.793 120.873 119.070 0.018 0.000 2.928 34 H HA 0.123 4.678 4.556 -0.000 0.000 0.338 34 H C 1.998 177.317 175.328 -0.015 0.000 1.047 34 H CA 0.607 56.652 56.048 -0.005 0.000 1.435 34 H CB 0.044 29.748 29.762 -0.096 0.000 1.428 34 H HN 0.528 nan 8.280 nan 0.000 0.590 35 W N 5.481 126.877 121.300 0.160 0.000 2.364 35 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 35 W C 0.932 177.571 176.519 0.200 0.000 1.219 35 W CA 0.175 57.606 57.345 0.143 0.000 1.220 35 W CB -0.972 28.529 29.460 0.070 0.000 1.127 35 W HN 0.505 nan 8.180 nan 0.000 0.556 36 L N 1.494 122.294 121.223 -0.705 0.000 2.187 36 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 36 L C 2.487 179.166 176.870 -0.317 0.000 1.100 36 L CA 2.083 56.398 54.840 -0.876 0.000 0.765 36 L CB -0.393 41.088 42.059 -0.965 0.000 0.904 36 L HN 0.150 nan 8.230 nan 0.000 0.437 37 I N -6.610 113.863 120.570 -0.163 0.000 4.592 37 I HA 0.181 4.351 4.170 -0.000 0.000 0.329 37 I C 0.415 176.520 176.117 -0.020 0.000 1.309 37 I CA 0.061 61.299 61.300 -0.103 0.000 1.243 37 I CB 0.375 38.303 38.000 -0.120 0.000 1.241 37 I HN -0.122 nan 8.210 nan 0.000 0.434 38 D N 2.369 122.792 120.400 0.040 0.000 2.501 38 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 38 D C 0.473 176.834 176.300 0.102 0.000 1.202 38 D CA 0.332 54.373 54.000 0.069 0.000 0.829 38 D CB 0.988 41.831 40.800 0.071 0.000 1.023 38 D HN 0.463 nan 8.370 nan 0.000 0.499 39 S N -0.604 115.173 115.700 0.128 0.000 2.739 39 S HA 0.382 4.852 4.470 -0.000 0.000 0.306 39 S C -0.193 174.448 174.600 0.069 0.000 1.115 39 S CA -0.883 57.398 58.200 0.134 0.000 0.985 39 S CB 2.169 65.512 63.200 0.237 0.000 1.133 39 S HN -0.214 nan 8.310 nan 0.000 0.541 40 D N 1.065 121.461 120.400 -0.006 0.000 2.346 40 D HA 0.397 5.037 4.640 -0.000 0.000 0.260 40 D C -0.586 175.607 176.300 -0.178 0.000 1.252 40 D CA 0.495 54.417 54.000 -0.130 0.000 0.895 40 D CB 0.059 40.673 40.800 -0.309 0.000 1.097 40 D HN 0.462 nan 8.370 nan 0.000 0.489 41 I N 1.523 122.043 120.570 -0.084 0.000 2.512 41 I HA 0.038 4.208 4.170 -0.000 0.000 0.287 41 I C 0.170 176.292 176.117 0.008 0.000 1.069 41 I CA -0.830 60.448 61.300 -0.037 0.000 1.056 41 I CB 1.911 39.940 38.000 0.048 0.000 1.229 41 I HN 0.146 nan 8.210 nan 0.000 0.429 42 S N 3.768 119.465 115.700 -0.005 0.000 2.531 42 S HA 0.554 5.024 4.470 -0.000 0.000 0.279 42 S C 0.051 174.735 174.600 0.139 0.000 1.305 42 S CA -0.358 57.868 58.200 0.043 0.000 1.058 42 S CB 0.918 64.138 63.200 0.032 0.000 0.899 42 S HN 0.759 nan 8.310 nan 0.000 0.493 43 T N -0.969 113.646 114.554 0.103 0.000 2.838 43 T HA 0.597 4.947 4.350 -0.000 0.000 0.292 43 T C -2.738 171.888 174.700 -0.123 0.000 1.113 43 T CA -1.895 60.290 62.100 0.141 0.000 1.008 43 T CB 1.047 70.037 68.868 0.203 0.000 1.259 43 T HN 0.211 nan 8.240 nan 0.000 0.520 44 P HA 0.166 nan 4.420 nan 0.000 0.225 44 P C 0.932 177.999 177.300 -0.389 0.000 1.148 44 P CA 0.818 63.726 63.100 -0.321 0.000 0.779 44 P CB -0.113 31.380 31.700 -0.345 0.000 0.780 45 A N -1.406 121.119 122.820 -0.493 0.000 2.348 45 A HA 0.145 4.465 4.320 -0.000 0.000 0.224 45 A C 1.842 179.338 177.584 -0.146 0.000 1.227 45 A CA 0.233 52.092 52.037 -0.298 0.000 0.885 45 A CB -0.692 17.948 19.000 -0.600 0.000 0.933 45 A HN -0.006 nan 8.150 nan 0.000 0.506 46 S N 0.533 116.113 115.700 -0.201 0.000 2.547 46 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 46 S C 1.620 176.087 174.600 -0.221 0.000 0.980 46 S CA 0.919 59.067 58.200 -0.087 0.000 0.941 46 S CB -0.148 63.022 63.200 -0.050 0.000 0.763 46 S HN 0.659 nan 8.310 nan 0.000 0.532 47 K N 0.285 120.342 120.400 -0.570 0.000 2.209 47 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 47 K C -0.004 176.173 176.600 -0.704 0.000 1.048 47 K CA 0.603 56.399 56.287 -0.819 0.000 0.940 47 K CB 0.063 31.692 32.500 -1.451 0.000 0.729 47 K HN 0.394 nan 8.250 nan 0.000 0.451 48 W N 1.378 122.719 121.300 0.069 0.000 2.429 48 W HA 0.146 4.806 4.660 -0.000 0.000 0.314 48 W C 1.050 177.608 176.519 0.066 0.000 1.062 48 W CA -1.159 56.241 57.345 0.092 0.000 1.211 48 W CB 1.247 30.825 29.460 0.197 0.000 1.305 48 W HN 0.035 nan 8.180 nan 0.000 0.476 49 E N 2.129 122.442 120.200 0.187 0.000 2.114 49 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 49 E C 1.733 178.355 176.600 0.037 0.000 1.008 49 E CA 2.278 58.734 56.400 0.093 0.000 0.810 49 E CB 0.266 30.002 29.700 0.060 0.000 0.739 49 E HN 0.465 nan 8.360 nan 0.000 0.456 50 Q N -1.453 118.297 119.800 -0.084 0.000 2.364 50 Q HA -0.096 4.244 4.340 -0.000 0.000 0.207 50 Q C 0.649 176.419 176.000 -0.384 0.000 0.970 50 Q CA 1.174 56.781 55.803 -0.326 0.000 0.888 50 Q CB -0.161 28.207 28.738 -0.615 0.000 0.951 50 Q HN 0.416 nan 8.270 nan 0.000 0.469 51 Y N -0.766 119.692 120.300 0.263 0.000 2.660 51 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 51 Y C 1.397 177.503 175.900 0.342 0.000 1.176 51 Y CA -0.744 57.571 58.100 0.358 0.000 1.195 51 Y CB 0.331 39.068 38.460 0.461 0.000 1.190 51 Y HN -0.033 nan 8.280 nan 0.000 0.535 52 K N 0.726 121.303 120.400 0.295 0.000 2.128 52 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 52 K C 1.587 178.304 176.600 0.196 0.000 1.050 52 K CA 0.882 57.303 56.287 0.223 0.000 0.966 52 K CB 0.270 32.861 32.500 0.151 0.000 0.759 52 K HN 0.147 nan 8.250 nan 0.000 0.454 53 K N -0.223 120.274 120.400 0.161 0.000 2.305 53 K HA 0.034 4.354 4.320 -0.000 0.000 0.199 53 K C 0.502 177.173 176.600 0.118 0.000 1.047 53 K CA 0.273 56.635 56.287 0.125 0.000 0.976 53 K CB 0.507 33.064 32.500 0.095 0.000 0.765 53 K HN -0.069 nan 8.250 nan 0.000 0.474 54 S N -0.300 115.485 115.700 0.141 0.000 2.538 54 S HA 0.333 4.803 4.470 -0.000 0.000 0.288 54 S C 0.113 174.744 174.600 0.052 0.000 1.108 54 S CA -0.808 57.440 58.200 0.080 0.000 0.971 54 S CB 1.907 65.136 63.200 0.048 0.000 1.041 54 S HN 0.053 nan 8.310 nan 0.000 0.483 55 R N 1.178 121.624 120.500 -0.091 0.000 2.193 55 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 55 R C 2.116 177.906 176.300 -0.850 0.000 1.055 55 R CA 1.851 57.709 56.100 -0.404 0.000 0.995 55 R CB -0.276 29.848 30.300 -0.293 0.000 0.893 55 R HN 0.840 nan 8.270 nan 0.000 0.459 56 T N -2.206 112.100 114.554 -0.413 0.000 3.023 56 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 56 T C 1.910 176.474 174.700 -0.228 0.000 1.093 56 T CA 0.962 62.863 62.100 -0.331 0.000 1.129 56 T CB -0.194 68.582 68.868 -0.153 0.000 0.899 56 T HN 0.236 nan 8.240 nan 0.000 0.491 57 S N 1.990 117.630 115.700 -0.099 0.000 2.374 57 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 57 S C 1.969 176.745 174.600 0.294 0.000 1.037 57 S CA 1.198 59.498 58.200 0.166 0.000 1.024 57 S CB -1.230 62.161 63.200 0.319 0.000 0.861 57 S HN 0.913 nan 8.310 nan 0.000 0.456 58 W N 0.770 122.167 121.300 0.161 0.000 3.290 58 W HA 0.555 5.215 4.660 -0.000 0.000 0.287 58 W C 0.973 177.444 176.519 -0.079 0.000 1.288 58 W CA -0.159 57.107 57.345 -0.133 0.000 1.725 58 W CB -0.889 28.444 29.460 -0.212 0.000 1.103 58 W HN 0.610 nan 8.180 nan 0.000 0.670 59 G N 2.150 110.821 108.800 -0.216 0.000 2.135 59 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.183 59 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.183 59 G C 0.500 175.238 174.900 -0.269 0.000 1.004 59 G CA 0.056 45.061 45.100 -0.158 0.000 0.677 59 G HN 0.368 nan 8.290 nan 0.000 0.512 60 I N 0.824 120.945 120.570 -0.748 0.000 2.567 60 I HA -0.132 4.037 4.170 -0.000 0.000 0.257 60 I C 1.983 178.016 176.117 -0.140 0.000 1.184 60 I CA 1.864 62.830 61.300 -0.556 0.000 1.451 60 I CB 0.057 37.533 38.000 -0.873 0.000 1.089 60 I HN 0.447 nan 8.210 nan 0.000 0.441 61 N N -0.055 118.572 118.700 -0.122 0.000 2.203 61 N HA -0.059 4.681 4.740 -0.000 0.000 0.207 61 N C 1.402 176.931 175.510 0.032 0.000 1.130 61 N CA 0.225 53.280 53.050 0.008 0.000 0.861 61 N CB -0.238 38.234 38.487 -0.025 0.000 1.005 61 N HN 0.243 nan 8.380 nan 0.000 0.507 62 V N 1.073 120.996 119.914 0.015 0.000 2.392 62 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 62 V C 2.046 178.160 176.094 0.033 0.000 1.059 62 V CA 1.494 63.805 62.300 0.019 0.000 1.051 62 V CB -0.240 31.590 31.823 0.012 0.000 0.658 62 V HN 0.305 nan 8.190 nan 0.000 0.455 63 L N -0.284 120.978 121.223 0.066 0.000 2.068 63 L HA 0.344 4.684 4.340 -0.000 0.000 0.204 63 L C 1.428 178.340 176.870 0.070 0.000 1.076 63 L CA 0.895 55.752 54.840 0.028 0.000 0.753 63 L CB -1.034 40.999 42.059 -0.044 0.000 0.910 63 L HN 0.566 nan 8.230 nan 0.000 0.439 64 G N -0.381 108.507 108.800 0.145 0.000 2.760 64 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 64 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 64 G C -0.504 174.535 174.900 0.232 0.000 1.359 64 G CA -0.431 44.763 45.100 0.156 0.000 0.861 64 G HN 0.176 nan 8.290 nan 0.000 0.541 65 S N -0.542 115.293 115.700 0.224 0.000 2.638 65 S HA 0.896 5.366 4.470 -0.000 0.000 0.298 65 S C -0.274 174.540 174.600 0.355 0.000 1.111 65 S CA 0.204 58.575 58.200 0.285 0.000 1.027 65 S CB 1.414 64.714 63.200 0.166 0.000 1.064 65 S HN 1.473 nan 8.310 nan 0.000 0.525 66 F N 0.210 120.225 119.950 0.110 0.000 2.643 66 F HA 0.884 5.411 4.527 -0.000 0.000 0.314 66 F C -1.654 174.225 175.800 0.131 0.000 1.096 66 F CA -1.435 56.639 58.000 0.124 0.000 0.953 66 F CB 1.037 40.107 39.000 0.117 0.000 1.345 66 F HN 0.457 nan 8.300 nan 0.000 0.468 67 L N 2.610 123.889 121.223 0.093 0.000 2.408 67 L HA 0.840 5.180 4.340 -0.000 0.000 0.268 67 L C -1.753 175.227 176.870 0.183 0.000 0.986 67 L CA -0.692 54.154 54.840 0.010 0.000 0.820 67 L CB 2.215 44.331 42.059 0.094 0.000 1.303 67 L HN 0.673 nan 8.230 nan 0.000 0.411 68 V N 3.824 123.805 119.914 0.112 0.000 2.495 68 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 68 V C -0.614 175.653 176.094 0.287 0.000 1.031 68 V CA -0.591 61.834 62.300 0.207 0.000 0.871 68 V CB 1.797 33.706 31.823 0.143 0.000 0.988 68 V HN 0.791 nan 8.190 nan 0.000 0.432 69 E N 4.742 125.130 120.200 0.314 0.000 2.187 69 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 69 E C -1.275 175.471 176.600 0.243 0.000 0.896 69 E CA -0.598 56.008 56.400 0.343 0.000 0.766 69 E CB 2.826 32.760 29.700 0.391 0.000 1.142 69 E HN 0.517 nan 8.360 nan 0.000 0.408 70 I N 2.413 123.110 120.570 0.211 0.000 2.411 70 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 70 I C -0.264 175.934 176.117 0.135 0.000 1.012 70 I CA -0.469 60.920 61.300 0.149 0.000 1.119 70 I CB 1.614 39.683 38.000 0.116 0.000 1.261 70 I HN 0.465 nan 8.210 nan 0.000 0.448 71 E N 5.259 125.532 120.200 0.121 0.000 2.175 71 E HA 0.690 5.040 4.350 -0.000 0.000 0.278 71 E C -0.750 175.893 176.600 0.072 0.000 0.969 71 E CA -0.529 55.931 56.400 0.101 0.000 0.796 71 E CB 1.671 31.433 29.700 0.104 0.000 1.104 71 E HN 0.715 nan 8.360 nan 0.000 0.395 72 A N 2.281 125.133 122.820 0.054 0.000 2.256 72 A HA 0.256 4.576 4.320 -0.000 0.000 0.318 72 A C 1.067 178.665 177.584 0.022 0.000 1.103 72 A CA -0.001 52.057 52.037 0.036 0.000 0.860 72 A CB 0.678 19.687 19.000 0.015 0.000 1.182 72 A HN 0.833 nan 8.150 nan 0.000 0.501 73 T N -1.613 112.950 114.554 0.015 0.000 3.025 73 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 73 T C 0.627 175.324 174.700 -0.006 0.000 1.126 73 T CA 1.565 63.670 62.100 0.008 0.000 1.105 73 T CB -0.391 68.482 68.868 0.008 0.000 0.884 73 T HN 0.730 nan 8.240 nan 0.000 0.522 74 D N 0.284 120.670 120.400 -0.023 0.000 2.349 74 D HA 0.235 4.875 4.640 -0.000 0.000 0.214 74 D C 1.627 177.918 176.300 -0.016 0.000 1.063 74 D CA 0.458 54.437 54.000 -0.034 0.000 0.847 74 D CB -0.476 40.278 40.800 -0.076 0.000 0.933 74 D HN 0.539 nan 8.370 nan 0.000 0.513 75 G N 0.033 108.835 108.800 0.003 0.000 2.217 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 75 G C 0.458 175.376 174.900 0.030 0.000 0.990 75 G CA 0.292 45.406 45.100 0.022 0.000 0.627 75 G HN 0.445 nan 8.290 nan 0.000 0.522 76 T N 1.060 115.620 114.554 0.010 0.000 2.916 76 T HA 0.466 4.816 4.350 -0.000 0.000 0.303 76 T C 0.206 174.935 174.700 0.049 0.000 1.025 76 T CA 0.322 62.431 62.100 0.015 0.000 1.142 76 T CB 2.289 71.141 68.868 -0.027 0.000 0.947 76 T HN 0.592 nan 8.240 nan 0.000 0.544 77 V N 2.745 122.706 119.914 0.079 0.000 2.444 77 V HA 0.683 4.803 4.120 -0.000 0.000 0.294 77 V C 0.629 176.781 176.094 0.098 0.000 1.022 77 V CA -0.847 61.533 62.300 0.133 0.000 0.850 77 V CB 1.813 33.767 31.823 0.218 0.000 0.992 77 V HN 1.048 nan 8.190 nan 0.000 0.426 78 G N 3.735 112.579 108.800 0.073 0.000 2.417 78 G HA2 0.846 4.806 3.960 -0.000 0.000 0.334 78 G HA3 0.846 4.806 3.960 -0.000 0.000 0.334 78 G C -1.199 173.751 174.900 0.083 0.000 1.150 78 G CA -0.434 44.633 45.100 -0.055 0.000 0.923 78 G HN 0.727 nan 8.290 nan 0.000 0.485 79 F N -1.057 118.992 119.950 0.166 0.000 2.711 79 F HA 0.908 5.435 4.527 -0.000 0.000 0.313 79 F C -0.378 175.524 175.800 0.169 0.000 1.141 79 F CA -1.748 56.350 58.000 0.163 0.000 0.941 79 F CB 1.379 40.487 39.000 0.180 0.000 1.349 79 F HN 0.946 nan 8.300 nan 0.000 0.464 80 A N 0.365 123.437 122.820 0.419 0.000 2.608 80 A HA 0.745 5.065 4.320 -0.000 0.000 0.292 80 A C -1.378 176.220 177.584 0.024 0.000 1.066 80 A CA -0.329 51.828 52.037 0.199 0.000 0.676 80 A CB 1.458 20.367 19.000 -0.151 0.000 1.277 80 A HN 1.225 nan 8.150 nan 0.000 0.413 81 T N -0.838 113.671 114.554 -0.076 0.000 2.930 81 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 81 T C 0.068 174.583 174.700 -0.308 0.000 1.052 81 T CA 0.381 62.330 62.100 -0.251 0.000 1.017 81 T CB 1.655 70.396 68.868 -0.212 0.000 1.137 81 T HN 2.240 nan 8.240 nan 0.000 0.511 82 G N 1.395 110.020 108.800 -0.290 0.000 2.488 82 G HA2 0.526 4.486 3.960 -0.000 0.000 0.301 82 G HA3 0.526 4.486 3.960 -0.000 0.000 0.301 82 G C -1.617 173.519 174.900 0.394 0.000 1.339 82 G CA -0.664 44.479 45.100 0.072 0.000 0.803 82 G HN 0.805 nan 8.290 nan 0.000 0.482 83 F N -0.160 120.028 119.950 0.397 0.000 2.432 83 F HA 0.842 5.368 4.527 -0.000 0.000 0.329 83 F C 0.844 176.910 175.800 0.442 0.000 1.076 83 F CA -1.091 57.141 58.000 0.388 0.000 1.018 83 F CB 1.882 41.052 39.000 0.284 0.000 1.201 83 F HN 1.407 nan 8.300 nan 0.000 0.489 84 G N 0.375 109.125 108.800 -0.084 0.000 3.465 84 G HA2 0.352 4.312 3.960 -0.000 0.000 0.219 84 G HA3 0.352 4.312 3.960 -0.000 0.000 0.219 84 G C 0.824 175.537 174.900 -0.311 0.000 0.984 84 G CA 0.339 45.170 45.100 -0.449 0.000 0.864 84 G HN 1.895 nan 8.290 nan 0.000 0.485 85 G N 1.423 110.184 108.800 -0.065 0.000 2.602 85 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.306 85 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.306 85 G C -0.561 174.277 174.900 -0.103 0.000 1.301 85 G CA 1.240 46.341 45.100 0.003 0.000 0.974 85 G HN 0.576 nan 8.290 nan 0.000 0.547 86 P HA -0.037 nan 4.420 nan 0.000 0.214 86 P C -0.838 176.398 177.300 -0.105 0.000 1.163 86 P CA 3.134 66.199 63.100 -0.059 0.000 0.889 86 P CB -0.629 31.062 31.700 -0.017 0.000 0.790 87 P HA -0.140 nan 4.420 nan 0.000 0.218 87 P C 1.277 178.526 177.300 -0.085 0.000 1.149 87 P CA 1.806 64.835 63.100 -0.118 0.000 0.817 87 P CB -0.419 31.181 31.700 -0.167 0.000 0.785 88 A N -0.026 122.623 122.820 -0.284 0.000 1.873 88 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 88 A C 2.569 179.967 177.584 -0.309 0.000 1.186 88 A CA 1.718 53.467 52.037 -0.480 0.000 0.616 88 A CB -1.698 16.525 19.000 -1.296 0.000 0.823 88 A HN 0.229 nan 8.150 nan 0.000 0.442 89 C N -2.864 116.286 119.300 -0.251 0.000 2.425 89 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 89 C C 2.327 177.459 174.990 0.237 0.000 1.280 89 C CA 0.638 59.678 59.018 0.037 0.000 1.744 89 C CB -1.657 26.137 27.740 0.090 0.000 1.989 89 C HN 0.838 nan 8.230 nan 0.000 0.491 90 W N 1.164 122.468 121.300 0.006 0.000 2.335 90 W HA -0.120 4.540 4.660 -0.000 0.000 0.311 90 W C 2.196 178.838 176.519 0.203 0.000 1.213 90 W CA 1.385 58.818 57.345 0.146 0.000 1.274 90 W CB -0.356 29.066 29.460 -0.063 0.000 1.148 90 W HN 0.208 nan 8.180 nan 0.000 0.498 91 L N -0.578 120.875 121.223 0.383 0.000 2.093 91 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 91 L C 2.258 179.192 176.870 0.108 0.000 1.085 91 L CA 0.950 55.930 54.840 0.232 0.000 0.755 91 L CB -1.287 40.966 42.059 0.324 0.000 0.904 91 L HN -0.142 nan 8.230 nan 0.000 0.435 92 V N -0.364 119.640 119.914 0.150 0.000 2.252 92 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 92 V C 2.505 178.507 176.094 -0.154 0.000 1.056 92 V CA 1.937 64.280 62.300 0.072 0.000 1.022 92 V CB -0.714 31.030 31.823 -0.132 0.000 0.641 92 V HN 0.490 nan 8.190 nan 0.000 0.445 93 H N -1.062 117.988 119.070 -0.033 0.000 2.384 93 H HA 0.016 4.571 4.556 -0.000 0.000 0.300 93 H C 2.465 177.547 175.328 -0.409 0.000 1.057 93 H CA 1.161 57.058 56.048 -0.251 0.000 1.370 93 H CB -0.128 29.360 29.762 -0.458 0.000 1.417 93 H HN 0.407 nan 8.280 nan 0.000 0.527 94 Q N -0.008 119.523 119.800 -0.448 0.000 2.119 94 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 94 Q C 1.882 177.683 176.000 -0.332 0.000 0.972 94 Q CA 1.313 56.762 55.803 -0.590 0.000 0.847 94 Q CB 0.023 28.060 28.738 -1.168 0.000 0.903 94 Q HN 0.691 nan 8.270 nan 0.000 0.433 95 H N -1.947 116.880 119.070 -0.405 0.000 2.338 95 H HA 0.058 4.614 4.556 -0.000 0.000 0.291 95 H C 1.350 176.482 175.328 -0.326 0.000 0.989 95 H CA 0.131 55.925 56.048 -0.423 0.000 1.281 95 H CB 0.473 29.851 29.762 -0.641 0.000 1.484 95 H HN 0.068 nan 8.280 nan 0.000 0.576 96 F N 1.595 121.627 119.950 0.137 0.000 2.456 96 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 96 F C 2.391 178.241 175.800 0.082 0.000 1.104 96 F CA 0.809 58.899 58.000 0.150 0.000 1.435 96 F CB -0.423 38.637 39.000 0.100 0.000 1.078 96 F HN 0.311 nan 8.300 nan 0.000 0.546 97 E N 1.428 121.690 120.200 0.102 0.000 2.160 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 97 E C 2.419 179.000 176.600 -0.031 0.000 0.991 97 E CA 1.448 57.870 56.400 0.037 0.000 0.810 97 E CB -0.068 29.629 29.700 -0.005 0.000 0.742 97 E HN 0.491 nan 8.360 nan 0.000 0.466 98 R N -0.357 120.033 120.500 -0.183 0.000 2.159 98 R HA -0.157 4.182 4.340 -0.000 0.000 0.237 98 R C 1.558 177.671 176.300 -0.312 0.000 1.131 98 R CA 1.668 57.576 56.100 -0.319 0.000 0.982 98 R CB -0.572 29.421 30.300 -0.511 0.000 0.868 98 R HN 0.173 nan 8.270 nan 0.000 0.453 99 F N 0.895 120.881 119.950 0.060 0.000 2.664 99 F HA 0.208 4.735 4.527 -0.000 0.000 0.296 99 F C 1.897 177.723 175.800 0.043 0.000 1.125 99 F CA 0.337 58.370 58.000 0.055 0.000 1.444 99 F CB 0.004 39.045 39.000 0.069 0.000 1.114 99 F HN -0.105 nan 8.300 nan 0.000 0.576 100 L N -0.629 120.706 121.223 0.186 0.000 2.200 100 L HA 0.080 4.420 4.340 -0.000 0.000 0.200 100 L C 0.733 177.649 176.870 0.077 0.000 1.072 100 L CA -0.017 54.899 54.840 0.126 0.000 0.787 100 L CB -0.272 41.859 42.059 0.120 0.000 0.957 100 L HN -0.157 nan 8.230 nan 0.000 0.459 101 I N 2.017 122.618 120.570 0.051 0.000 2.742 101 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 101 I C 1.459 177.596 176.117 0.032 0.000 1.186 101 I CA 1.251 62.571 61.300 0.034 0.000 1.417 101 I CB -0.638 37.368 38.000 0.011 0.000 1.377 101 I HN 0.511 nan 8.210 nan 0.000 0.556 102 G N 4.676 113.498 108.800 0.036 0.000 2.199 102 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.254 102 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.254 102 G C 0.494 175.418 174.900 0.040 0.000 0.982 102 G CA 0.147 45.267 45.100 0.033 0.000 0.632 102 G HN 1.023 nan 8.290 nan 0.000 0.529 103 A N 0.012 122.861 122.820 0.048 0.000 2.322 103 A HA 0.551 4.871 4.320 -0.000 0.000 0.269 103 A C 0.243 177.851 177.584 0.039 0.000 1.094 103 A CA 0.332 52.397 52.037 0.046 0.000 0.807 103 A CB 0.502 19.537 19.000 0.057 0.000 1.047 103 A HN 0.344 nan 8.150 nan 0.000 0.487 104 D N 1.849 122.262 120.400 0.022 0.000 2.317 104 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 104 D C -1.427 174.851 176.300 -0.037 0.000 1.174 104 D CA -1.600 52.407 54.000 0.012 0.000 0.866 104 D CB 1.215 42.002 40.800 -0.023 0.000 1.127 104 D HN 0.221 nan 8.370 nan 0.000 0.467 105 P HA -0.095 nan 4.420 nan 0.000 0.225 105 P C 0.888 178.037 177.300 -0.251 0.000 1.148 105 P CA 0.577 63.626 63.100 -0.086 0.000 0.779 105 P CB 0.346 32.050 31.700 0.008 0.000 0.780 106 R N -0.494 119.801 120.500 -0.343 0.000 2.276 106 R HA 0.052 4.391 4.340 -0.000 0.000 0.203 106 R C 0.561 176.682 176.300 -0.298 0.000 1.017 106 R CA 0.284 56.115 56.100 -0.448 0.000 1.010 106 R CB -0.498 29.455 30.300 -0.579 0.000 0.900 106 R HN 0.145 nan 8.270 nan 0.000 0.469 107 N N 1.098 119.680 118.700 -0.196 0.000 3.243 107 N HA -0.027 4.713 4.740 -0.000 0.000 0.310 107 N C 0.768 176.221 175.510 -0.095 0.000 1.313 107 N CA 0.300 53.281 53.050 -0.115 0.000 1.204 107 N CB 0.618 39.070 38.487 -0.059 0.000 1.483 107 N HN 0.230 nan 8.380 nan 0.000 0.553 108 T N -2.296 112.165 114.554 -0.154 0.000 2.788 108 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 108 T C 1.590 176.317 174.700 0.045 0.000 1.044 108 T CA 0.932 62.970 62.100 -0.102 0.000 1.139 108 T CB 0.099 68.838 68.868 -0.216 0.000 0.867 108 T HN 0.100 nan 8.240 nan 0.000 0.454 109 N N 1.419 120.145 118.700 0.042 0.000 2.106 109 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 109 N C 1.788 177.363 175.510 0.109 0.000 1.029 109 N CA 1.000 54.105 53.050 0.092 0.000 0.848 109 N CB -0.689 37.833 38.487 0.058 0.000 1.007 109 N HN 0.327 nan 8.380 nan 0.000 0.423 110 L N 1.253 122.509 121.223 0.054 0.000 1.994 110 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 110 L C 1.995 178.880 176.870 0.026 0.000 1.071 110 L CA 1.384 56.248 54.840 0.040 0.000 0.745 110 L CB -0.721 41.351 42.059 0.023 0.000 0.892 110 L HN 0.103 nan 8.230 nan 0.000 0.431 111 L N -1.517 119.724 121.223 0.030 0.000 2.046 111 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 111 L C 2.499 179.356 176.870 -0.021 0.000 1.077 111 L CA 1.612 56.457 54.840 0.008 0.000 0.747 111 L CB -0.778 41.299 42.059 0.030 0.000 0.896 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 F N 1.175 121.097 119.950 -0.047 0.000 2.113 112 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 112 F C 2.597 178.383 175.800 -0.022 0.000 1.103 112 F CA 1.523 59.502 58.000 -0.035 0.000 1.248 112 F CB -0.117 38.881 39.000 -0.002 0.000 0.999 112 F HN -0.008 nan 8.300 nan 0.000 0.475 113 E N 0.826 121.029 120.200 0.006 0.000 2.085 113 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 113 E C 1.137 177.630 176.600 -0.178 0.000 0.994 113 E CA 0.876 57.248 56.400 -0.047 0.000 0.801 113 E CB -0.655 29.090 29.700 0.076 0.000 0.743 113 E HN 0.612 nan 8.360 nan 0.000 0.453 117 R N 0.885 121.330 120.500 -0.093 0.000 2.148 117 R HA 0.075 4.414 4.340 -0.000 0.000 0.227 117 R C 2.005 178.282 176.300 -0.038 0.000 1.103 117 R CA 1.153 57.226 56.100 -0.045 0.000 0.983 117 R CB -0.199 30.125 30.300 0.039 0.000 0.874 117 R HN 0.383 nan 8.270 nan 0.000 0.451 118 A N 0.878 123.670 122.820 -0.048 0.000 2.119 118 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 118 A C 1.167 178.966 177.584 0.358 0.000 1.152 118 A CA 0.757 52.900 52.037 0.175 0.000 0.708 118 A CB -0.039 19.079 19.000 0.197 0.000 0.805 118 A HN 0.356 nan 8.150 nan 0.000 0.460 122 Y N 0.384 120.316 120.300 -0.614 0.000 2.728 122 Y HA 0.893 5.443 4.550 -0.000 0.000 0.256 122 Y C 0.806 176.520 175.900 -0.310 0.000 1.112 122 Y CA -0.495 57.334 58.100 -0.452 0.000 1.240 122 Y CB 0.135 38.222 38.460 -0.621 0.000 1.337 122 Y HN 0.167 nan 8.280 nan 0.000 0.559 123 G N 0.645 109.047 108.800 -0.664 0.000 3.267 123 G HA2 0.417 4.377 3.960 -0.000 0.000 0.200 123 G HA3 0.417 4.377 3.960 -0.000 0.000 0.200 123 G C 0.368 175.060 174.900 -0.347 0.000 1.603 123 G CA -0.146 44.631 45.100 -0.540 0.000 0.753 123 G HN 0.096 nan 8.290 nan 0.000 0.755 124 R N -1.460 118.804 120.500 -0.394 0.000 3.471 124 R HA -0.145 4.195 4.340 -0.000 0.000 0.317 124 R C 0.067 176.383 176.300 0.027 0.000 0.656 124 R CA 2.022 58.029 56.100 -0.155 0.000 1.624 124 R CB -1.220 29.039 30.300 -0.068 0.000 1.657 124 R HN 0.474 nan 8.270 nan 0.000 0.468 125 K N -0.855 119.436 120.400 -0.182 0.000 2.522 125 K HA 0.549 4.869 4.320 -0.000 0.000 0.275 125 K C 0.106 176.285 176.600 -0.700 0.000 1.006 125 K CA -0.296 55.690 56.287 -0.502 0.000 0.890 125 K CB 2.399 34.733 32.500 -0.277 0.000 1.475 125 K HN 0.247 nan 8.250 nan 0.000 0.441 126 G N 0.702 108.664 108.800 -1.397 0.000 2.593 126 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.237 126 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.237 126 G C 0.439 175.190 174.900 -0.248 0.000 1.312 126 G CA 0.170 44.914 45.100 -0.593 0.000 0.896 126 G HN 0.542 nan 8.290 nan 0.000 0.574 127 L N 2.007 123.148 121.223 -0.138 0.000 2.030 127 L HA -0.056 4.284 4.340 -0.000 0.000 0.222 127 L C 0.579 177.427 176.870 -0.036 0.000 1.082 127 L CA 3.905 58.670 54.840 -0.125 0.000 0.785 127 L CB -1.470 40.504 42.059 -0.141 0.000 0.895 127 L HN 0.502 nan 8.230 nan 0.000 0.439 128 P HA -0.168 nan 4.420 nan 0.000 0.216 128 P C 1.856 179.188 177.300 0.054 0.000 1.150 128 P CA 1.366 64.517 63.100 0.085 0.000 0.843 128 P CB -0.117 31.549 31.700 -0.057 0.000 0.787 129 I N -0.920 119.664 120.570 0.022 0.000 2.546 129 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 129 I C 2.146 178.415 176.117 0.253 0.000 1.163 129 I CA 0.979 62.367 61.300 0.146 0.000 1.457 129 I CB -1.939 36.201 38.000 0.232 0.000 1.092 129 I HN -0.099 nan 8.210 nan 0.000 0.434 130 A N 0.807 123.787 122.820 0.267 0.000 1.930 130 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 130 A C 2.537 180.322 177.584 0.335 0.000 1.175 130 A CA 1.397 53.669 52.037 0.392 0.000 0.627 130 A CB -0.762 18.439 19.000 0.337 0.000 0.815 130 A HN 0.227 nan 8.150 nan 0.000 0.443 131 V N 0.298 120.340 119.914 0.214 0.000 2.295 131 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 131 V C 2.410 178.566 176.094 0.103 0.000 1.049 131 V CA 2.032 64.473 62.300 0.235 0.000 1.024 131 V CB -0.718 31.229 31.823 0.207 0.000 0.648 131 V HN 0.576 nan 8.190 nan 0.000 0.447 132 I N 0.154 120.662 120.570 -0.103 0.000 2.208 132 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 132 I C 2.592 178.741 176.117 0.054 0.000 1.097 132 I CA 1.618 62.791 61.300 -0.212 0.000 1.363 132 I CB -0.437 37.411 38.000 -0.254 0.000 1.051 132 I HN 0.273 nan 8.210 nan 0.000 0.413 133 S N 0.418 116.217 115.700 0.164 0.000 2.359 133 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 133 S C 2.081 176.729 174.600 0.081 0.000 1.035 133 S CA 1.442 59.742 58.200 0.167 0.000 1.018 133 S CB -0.382 62.959 63.200 0.234 0.000 0.876 133 S HN 0.246 nan 8.310 nan 0.000 0.448 134 V N 1.899 121.873 119.914 0.100 0.000 2.427 134 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 134 V C 2.037 178.140 176.094 0.015 0.000 1.051 134 V CA 1.333 63.619 62.300 -0.023 0.000 1.048 134 V CB -0.690 31.081 31.823 -0.088 0.000 0.666 134 V HN 0.436 nan 8.190 nan 0.000 0.456 135 I N 0.479 121.096 120.570 0.078 0.000 2.179 135 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 135 I C 2.358 178.528 176.117 0.088 0.000 1.088 135 I CA 2.159 63.505 61.300 0.077 0.000 1.357 135 I CB -0.395 37.629 38.000 0.040 0.000 1.051 135 I HN 0.380 nan 8.210 nan 0.000 0.409 136 D N 1.005 121.471 120.400 0.110 0.000 2.117 136 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 136 D C 2.251 178.722 176.300 0.285 0.000 0.987 136 D CA 1.276 55.390 54.000 0.189 0.000 0.829 136 D CB -0.018 40.926 40.800 0.239 0.000 0.961 136 D HN 0.218 nan 8.370 nan 0.000 0.460 137 L N -0.076 121.251 121.223 0.173 0.000 2.083 137 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 137 L C 2.538 179.588 176.870 0.299 0.000 1.083 137 L CA 1.044 56.001 54.840 0.195 0.000 0.752 137 L CB -0.455 41.403 42.059 -0.336 0.000 0.899 137 L HN 0.099 nan 8.230 nan 0.000 0.433 138 A N -0.066 122.846 122.820 0.153 0.000 1.969 138 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 138 A C 2.246 179.906 177.584 0.128 0.000 1.169 138 A CA 1.127 53.256 52.037 0.152 0.000 0.635 138 A CB -0.520 18.562 19.000 0.137 0.000 0.810 138 A HN 0.341 nan 8.150 nan 0.000 0.445 139 L N -2.611 118.673 121.223 0.101 0.000 2.046 139 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 139 L C 2.573 179.395 176.870 -0.080 0.000 1.077 139 L CA 1.352 56.181 54.840 -0.019 0.000 0.747 139 L CB -0.476 41.521 42.059 -0.103 0.000 0.896 139 L HN 0.609 nan 8.230 nan 0.000 0.432 140 W N 0.419 121.743 121.300 0.039 0.000 2.388 140 W HA -0.205 4.454 4.660 -0.000 0.000 0.294 140 W C 2.362 178.764 176.519 -0.194 0.000 1.212 140 W CA 1.268 58.580 57.345 -0.055 0.000 1.271 140 W CB -0.256 29.199 29.460 -0.008 0.000 1.126 140 W HN 0.222 nan 8.180 nan 0.000 0.535 141 D N 0.082 120.547 120.400 0.109 0.000 2.117 141 D HA -0.204 4.435 4.640 -0.000 0.000 0.197 141 D C 2.044 178.291 176.300 -0.089 0.000 0.987 141 D CA 1.304 55.267 54.000 -0.062 0.000 0.829 141 D CB -0.296 40.518 40.800 0.024 0.000 0.961 141 D HN -0.007 nan 8.370 nan 0.000 0.460 142 L N 0.231 121.434 121.223 -0.033 0.000 2.017 142 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 142 L C 2.135 179.012 176.870 0.012 0.000 1.073 142 L CA 1.533 56.364 54.840 -0.015 0.000 0.745 142 L CB -0.658 41.412 42.059 0.018 0.000 0.894 142 L HN 0.179 nan 8.230 nan 0.000 0.432 143 L N -0.704 120.519 121.223 -0.000 0.000 2.042 143 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 143 L C 2.546 179.454 176.870 0.064 0.000 1.076 143 L CA 1.360 56.231 54.840 0.052 0.000 0.749 143 L CB -1.494 40.482 42.059 -0.139 0.000 0.893 143 L HN 0.476 nan 8.230 nan 0.000 0.432 144 G N -0.005 108.791 108.800 -0.006 0.000 2.418 144 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 144 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 144 G C 1.694 176.576 174.900 -0.030 0.000 1.158 144 G CA 0.576 45.655 45.100 -0.035 0.000 0.771 144 G HN 0.309 nan 8.290 nan 0.000 0.545 145 K N -0.123 120.250 120.400 -0.045 0.000 2.097 145 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 145 K C 2.532 179.109 176.600 -0.037 0.000 1.050 145 K CA 0.824 57.087 56.287 -0.042 0.000 0.938 145 K CB -0.173 32.294 32.500 -0.055 0.000 0.718 145 K HN 0.208 nan 8.250 nan 0.000 0.442 146 V N 1.409 121.302 119.914 -0.035 0.000 2.427 146 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 146 V C 1.959 178.005 176.094 -0.080 0.000 1.051 146 V CA 1.581 63.812 62.300 -0.115 0.000 1.048 146 V CB -0.372 31.297 31.823 -0.258 0.000 0.666 146 V HN 0.260 nan 8.190 nan 0.000 0.456 147 R N -0.118 120.394 120.500 0.020 0.000 2.297 147 R HA 0.105 4.445 4.340 -0.000 0.000 0.197 147 R C 0.910 177.213 176.300 0.004 0.000 0.943 147 R CA 0.329 56.451 56.100 0.037 0.000 1.038 147 R CB -0.365 29.990 30.300 0.092 0.000 0.957 147 R HN 0.631 nan 8.270 nan 0.000 0.484 148 N N 1.430 120.124 118.700 -0.010 0.000 2.758 148 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 148 N C -1.294 174.207 175.510 -0.013 0.000 1.076 148 N CA 0.532 53.575 53.050 -0.012 0.000 0.696 148 N CB -0.345 38.136 38.487 -0.011 0.000 0.979 148 N HN 0.407 nan 8.380 nan 0.000 0.550 149 E N -0.408 119.779 120.200 -0.021 0.000 2.343 149 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 149 E C -2.731 173.835 176.600 -0.057 0.000 0.895 149 E CA -1.916 54.456 56.400 -0.046 0.000 0.767 149 E CB 1.990 31.657 29.700 -0.055 0.000 1.248 149 E HN 0.097 nan 8.360 nan 0.000 0.440 150 P HA 0.014 nan 4.420 nan 0.000 0.275 150 P C 0.720 177.988 177.300 -0.053 0.000 1.228 150 P CA -0.224 62.881 63.100 0.008 0.000 0.786 150 P CB 0.815 32.553 31.700 0.063 0.000 0.927 151 V N 2.286 122.154 119.914 -0.077 0.000 2.324 151 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 151 V C 2.107 178.244 176.094 0.070 0.000 1.060 151 V CA 2.297 64.507 62.300 -0.150 0.000 1.042 151 V CB -1.749 29.659 31.823 -0.692 0.000 0.650 151 V HN 0.670 nan 8.190 nan 0.000 0.450 152 Y N 0.945 121.423 120.300 0.296 0.000 2.315 152 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 152 Y C 2.292 178.220 175.900 0.047 0.000 1.154 152 Y CA 1.240 59.419 58.100 0.132 0.000 1.229 152 Y CB -0.544 37.955 38.460 0.064 0.000 0.980 152 Y HN 0.025 nan 8.280 nan 0.000 0.540 153 R N 0.145 120.340 120.500 -0.509 0.000 2.307 153 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 153 R C 1.073 177.299 176.300 -0.124 0.000 1.000 153 R CA 0.364 56.235 56.100 -0.381 0.000 1.023 153 R CB -0.184 29.833 30.300 -0.470 0.000 0.908 153 R HN 0.414 nan 8.270 nan 0.000 0.473 154 L N 0.060 121.256 121.223 -0.045 0.000 2.590 154 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 154 L C 1.554 178.476 176.870 0.087 0.000 1.099 154 L CA 0.877 55.756 54.840 0.065 0.000 0.872 154 L CB 0.062 42.238 42.059 0.194 0.000 1.088 154 L HN 0.048 nan 8.230 nan 0.000 0.479 155 I N -4.374 116.201 120.570 0.008 0.000 3.762 155 I HA 0.677 4.847 4.170 -0.000 0.000 0.333 155 I C 0.891 176.995 176.117 -0.022 0.000 1.566 155 I CA 0.269 61.551 61.300 -0.030 0.000 1.129 155 I CB 0.166 38.069 38.000 -0.162 0.000 1.218 155 I HN 0.110 nan 8.210 nan 0.000 0.456 156 G N 0.255 109.053 108.800 -0.004 0.000 2.367 156 G HA2 0.155 4.115 3.960 -0.000 0.000 0.181 156 G HA3 0.155 4.115 3.960 -0.000 0.000 0.181 156 G C 0.699 175.603 174.900 0.007 0.000 1.000 156 G CA -0.255 44.837 45.100 -0.013 0.000 0.693 156 G HN 1.383 nan 8.290 nan 0.000 0.480 157 G N -0.105 108.720 108.800 0.042 0.000 2.542 157 G HA2 0.362 4.322 3.960 -0.000 0.000 0.235 157 G HA3 0.362 4.322 3.960 -0.000 0.000 0.235 157 G C 0.283 175.302 174.900 0.199 0.000 1.286 157 G CA 1.110 46.268 45.100 0.098 0.000 0.904 157 G HN 2.127 nan 8.290 nan 0.000 0.577 158 A N -0.466 122.457 122.820 0.171 0.000 2.258 158 A HA 0.769 5.089 4.320 -0.000 0.000 0.316 158 A C 1.122 178.704 177.584 -0.003 0.000 1.279 158 A CA 0.975 53.059 52.037 0.078 0.000 0.876 158 A CB 0.919 19.966 19.000 0.077 0.000 1.170 158 A HN 2.143 nan 8.150 nan 0.000 0.520 159 T N -0.725 113.798 114.554 -0.053 0.000 3.081 159 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 159 T C 0.459 175.116 174.700 -0.071 0.000 1.100 159 T CA 0.364 62.423 62.100 -0.067 0.000 1.038 159 T CB -0.330 68.480 68.868 -0.098 0.000 0.962 159 T HN 0.722 nan 8.240 nan 0.000 0.516 160 K N -0.081 120.273 120.400 -0.077 0.000 2.568 160 K HA 0.369 4.689 4.320 -0.000 0.000 0.273 160 K C -0.749 175.802 176.600 -0.082 0.000 0.951 160 K CA -0.597 55.645 56.287 -0.076 0.000 0.854 160 K CB 1.546 33.997 32.500 -0.082 0.000 1.424 160 K HN -0.224 nan 8.250 nan 0.000 0.427 161 E N 0.864 121.024 120.200 -0.067 0.000 2.447 161 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 161 E C -0.048 176.515 176.600 -0.063 0.000 1.028 161 E CA 0.371 56.733 56.400 -0.065 0.000 0.876 161 E CB 0.560 30.233 29.700 -0.044 0.000 0.885 161 E HN 0.535 nan 8.360 nan 0.000 0.500 162 R N 0.767 121.233 120.500 -0.057 0.000 2.575 162 R HA 0.363 4.703 4.340 -0.000 0.000 0.293 162 R C -1.541 174.764 176.300 0.009 0.000 0.983 162 R CA -0.707 55.380 56.100 -0.022 0.000 0.887 162 R CB 1.039 31.289 30.300 -0.083 0.000 1.184 162 R HN -0.075 nan 8.270 nan 0.000 0.445 163 L N 4.197 125.473 121.223 0.089 0.000 2.298 163 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 163 L C -1.204 175.854 176.870 0.314 0.000 1.013 163 L CA -0.201 54.704 54.840 0.108 0.000 0.824 163 L CB 1.458 43.533 42.059 0.025 0.000 1.221 163 L HN 0.646 nan 8.230 nan 0.000 0.418 164 D N 5.096 125.670 120.400 0.289 0.000 2.210 164 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 164 D C -0.693 176.009 176.300 0.670 0.000 1.062 164 D CA 0.402 54.699 54.000 0.494 0.000 0.891 164 D CB 1.126 42.118 40.800 0.320 0.000 1.186 164 D HN 0.318 nan 8.370 nan 0.000 0.432 165 F N 0.911 121.140 119.950 0.465 0.000 2.538 165 F HA 0.364 4.891 4.527 -0.000 0.000 0.325 165 F C 0.111 176.119 175.800 0.348 0.000 1.066 165 F CA -1.369 56.901 58.000 0.450 0.000 0.946 165 F CB 1.336 40.575 39.000 0.399 0.000 1.199 165 F HN 0.261 nan 8.300 nan 0.000 0.473 166 Y N -0.096 120.273 120.300 0.115 0.000 2.549 166 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 166 Y C -0.885 174.834 175.900 -0.301 0.000 1.053 166 Y CA -2.137 55.631 58.100 -0.553 0.000 1.105 166 Y CB 0.951 38.667 38.460 -1.241 0.000 1.258 166 Y HN 0.657 nan 8.280 nan 0.000 0.478 167 C N 2.627 121.686 119.300 -0.403 0.000 2.351 167 C HA 0.695 5.155 4.460 -0.000 0.000 0.326 167 C C -0.343 174.461 174.990 -0.310 0.000 1.272 167 C CA -0.058 58.576 59.018 -0.641 0.000 1.650 167 C CB -0.023 27.029 27.740 -1.148 0.000 2.257 167 C HN 0.954 nan 8.230 nan 0.000 0.505 168 T N 4.724 119.131 114.554 -0.244 0.000 2.744 168 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 168 T C 0.290 174.867 174.700 -0.205 0.000 0.957 168 T CA 0.098 62.128 62.100 -0.117 0.000 1.002 168 T CB 1.065 69.946 68.868 0.020 0.000 0.919 168 T HN 1.291 nan 8.240 nan 0.000 0.468 169 G N 3.584 112.126 108.800 -0.431 0.000 2.322 169 G HA2 0.431 4.391 3.960 -0.000 0.000 0.295 169 G HA3 0.431 4.391 3.960 -0.000 0.000 0.295 169 G C -2.633 171.777 174.900 -0.818 0.000 1.369 169 G CA -0.919 43.606 45.100 -0.959 0.000 0.821 169 G HN 0.266 nan 8.290 nan 0.000 0.536 170 P HA 0.131 nan 4.420 nan 0.000 0.236 170 P C -0.154 177.001 177.300 -0.240 0.000 1.177 170 P CA 0.859 63.707 63.100 -0.420 0.000 0.773 170 P CB 0.548 32.052 31.700 -0.327 0.000 0.878 171 E N 0.974 120.991 120.200 -0.305 0.000 2.683 171 E HA 0.190 4.540 4.350 -0.000 0.000 0.224 171 E C -1.859 174.620 176.600 -0.201 0.000 1.046 171 E CA -1.898 54.392 56.400 -0.183 0.000 0.811 171 E CB 1.324 30.931 29.700 -0.154 0.000 1.296 171 E HN 0.292 nan 8.360 nan 0.000 0.421 172 P HA -0.149 nan 4.420 nan 0.000 0.222 172 P C 1.256 178.438 177.300 -0.197 0.000 1.147 172 P CA 1.118 64.121 63.100 -0.162 0.000 0.790 172 P CB 0.087 31.691 31.700 -0.161 0.000 0.780 173 T N -2.434 112.009 114.554 -0.185 0.000 2.867 173 T HA 0.037 4.387 4.350 -0.000 0.000 0.268 173 T C 2.083 176.661 174.700 -0.203 0.000 1.057 173 T CA 1.069 63.029 62.100 -0.234 0.000 1.136 173 T CB -0.912 67.862 68.868 -0.156 0.000 0.874 173 T HN 0.018 nan 8.240 nan 0.000 0.466 174 A N 1.800 124.534 122.820 -0.143 0.000 1.897 174 A HA 0.449 4.769 4.320 -0.000 0.000 0.215 174 A C 2.814 180.372 177.584 -0.043 0.000 1.181 174 A CA 1.535 53.516 52.037 -0.093 0.000 0.620 174 A CB -1.338 17.610 19.000 -0.086 0.000 0.821 174 A HN 0.698 nan 8.150 nan 0.000 0.443 175 A N 0.058 122.846 122.820 -0.054 0.000 1.902 175 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 175 A C 2.139 179.827 177.584 0.173 0.000 1.181 175 A CA 2.060 54.159 52.037 0.103 0.000 0.623 175 A CB -0.472 18.527 19.000 -0.002 0.000 0.818 175 A HN 0.565 nan 8.150 nan 0.000 0.443 176 K N -0.176 120.103 120.400 -0.202 0.000 2.026 176 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 176 K C 1.246 177.737 176.600 -0.181 0.000 1.048 176 K CA 0.880 56.878 56.287 -0.482 0.000 0.929 176 K CB -0.404 31.390 32.500 -1.177 0.000 0.713 176 K HN 0.468 nan 8.250 nan 0.000 0.439 180 F N 2.025 122.034 119.950 0.098 0.000 2.518 180 F HA 0.279 4.806 4.527 -0.000 0.000 0.359 180 F C 1.938 177.868 175.800 0.216 0.000 1.118 180 F CA -0.490 57.579 58.000 0.116 0.000 1.287 180 F CB 0.578 39.592 39.000 0.023 0.000 1.132 180 F HN 0.358 nan 8.300 nan 0.000 0.587 181 W N 1.741 123.202 121.300 0.269 0.000 2.699 181 W HA 0.389 5.049 4.660 -0.000 0.000 0.249 181 W C -0.072 176.280 176.519 -0.280 0.000 1.280 181 W CA 0.656 58.041 57.345 0.066 0.000 1.345 181 W CB -0.539 28.909 29.460 -0.021 0.000 1.128 181 W HN 0.499 nan 8.180 nan 0.000 0.642 182 G N -0.089 108.209 108.800 -0.837 0.000 2.623 182 G HA2 0.466 4.426 3.960 -0.000 0.000 0.290 182 G HA3 0.466 4.426 3.960 -0.000 0.000 0.290 182 G C -1.536 172.931 174.900 -0.722 0.000 1.437 182 G CA -0.282 44.015 45.100 -1.337 0.000 0.798 182 G HN 0.227 nan 8.290 nan 0.000 0.488 183 G N -0.318 108.118 108.800 -0.607 0.000 2.643 183 G HA2 0.586 4.546 3.960 -0.000 0.000 0.305 183 G HA3 0.586 4.546 3.960 -0.000 0.000 0.305 183 G C -1.136 173.504 174.900 -0.433 0.000 1.387 183 G CA -0.596 44.325 45.100 -0.299 0.000 0.982 183 G HN 0.552 nan 8.290 nan 0.000 0.501 184 K N 1.468 121.665 120.400 -0.338 0.000 2.274 184 K HA 0.627 4.947 4.320 -0.000 0.000 0.262 184 K C -0.079 176.368 176.600 -0.254 0.000 0.961 184 K CA -0.657 55.425 56.287 -0.341 0.000 0.833 184 K CB 1.711 34.100 32.500 -0.185 0.000 1.102 184 K HN 0.479 nan 8.250 nan 0.000 0.436 185 V N 1.446 121.201 119.914 -0.264 0.000 2.769 185 V HA 0.699 4.818 4.120 -0.000 0.000 0.312 185 V C -2.581 173.535 176.094 0.036 0.000 1.058 185 V CA -2.492 59.699 62.300 -0.182 0.000 0.952 185 V CB 1.311 32.926 31.823 -0.347 0.000 1.019 185 V HN 0.729 nan 8.190 nan 0.000 0.445 186 P HA 0.302 nan 4.420 nan 0.000 0.286 186 P C -0.644 176.725 177.300 0.114 0.000 1.269 186 P CA -0.411 62.795 63.100 0.177 0.000 0.787 186 P CB 1.665 33.508 31.700 0.239 0.000 0.920 187 L N 7.595 128.890 121.223 0.121 0.000 2.462 187 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 187 L C -1.319 175.435 176.870 -0.193 0.000 1.166 187 L CA -1.369 53.498 54.840 0.046 0.000 0.880 187 L CB 0.086 42.271 42.059 0.209 0.000 1.142 187 L HN 0.287 nan 8.230 nan 0.000 0.473 188 P HA -0.058 nan 4.420 nan 0.000 0.221 188 P C -0.365 176.378 177.300 -0.928 0.000 1.155 188 P CA 1.032 63.590 63.100 -0.903 0.000 0.812 188 P CB 0.189 31.003 31.700 -1.478 0.000 0.801 189 F N 0.476 120.409 119.950 -0.028 0.000 2.546 189 F HA 0.337 4.864 4.527 -0.000 0.000 0.320 189 F C 1.130 176.911 175.800 -0.031 0.000 1.076 189 F CA -1.283 56.711 58.000 -0.009 0.000 0.928 189 F CB 0.589 39.598 39.000 0.014 0.000 1.189 189 F HN 0.027 nan 8.300 nan 0.000 0.465 190 C N 1.109 120.451 119.300 0.071 0.000 2.347 190 C HA 0.531 4.991 4.460 -0.000 0.000 0.366 190 C C -1.477 173.282 174.990 -0.385 0.000 1.241 190 C CA -1.765 57.157 59.018 -0.159 0.000 2.360 190 C CB 1.609 29.252 27.740 -0.162 0.000 2.290 190 C HN 0.690 nan 8.230 nan 0.000 0.587 191 P HA -0.101 nan 4.420 nan 0.000 0.217 191 P C 0.827 177.900 177.300 -0.379 0.000 1.148 191 P CA 1.733 64.279 63.100 -0.923 0.000 0.828 191 P CB -0.055 31.199 31.700 -0.744 0.000 0.783 192 D N -1.108 119.122 120.400 -0.284 0.000 2.351 192 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 192 D C 0.908 177.133 176.300 -0.125 0.000 0.968 192 D CA 0.979 54.865 54.000 -0.191 0.000 0.899 192 D CB -0.659 40.009 40.800 -0.220 0.000 0.907 192 D HN 0.181 nan 8.370 nan 0.000 0.514 193 D N -0.229 120.107 120.400 -0.108 0.000 2.328 193 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 193 D C 1.436 177.708 176.300 -0.046 0.000 1.066 193 D CA 0.460 54.421 54.000 -0.065 0.000 0.861 193 D CB 0.080 40.850 40.800 -0.049 0.000 0.912 193 D HN 0.165 nan 8.370 nan 0.000 0.521 194 G N 0.794 109.563 108.800 -0.051 0.000 2.578 194 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.284 194 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.284 194 G C 0.929 175.818 174.900 -0.020 0.000 1.283 194 G CA 0.201 45.269 45.100 -0.053 0.000 0.944 194 G HN 0.329 nan 8.290 nan 0.000 0.558 195 H N 0.393 119.509 119.070 0.076 0.000 2.422 195 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 195 H C 2.519 177.869 175.328 0.035 0.000 1.098 195 H CA 2.068 58.151 56.048 0.059 0.000 1.315 195 H CB -0.063 29.717 29.762 0.030 0.000 1.382 195 H HN 0.612 nan 8.280 nan 0.000 0.523 196 E N 0.807 121.069 120.200 0.104 0.000 2.077 196 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 196 E C 2.581 179.152 176.600 -0.049 0.000 0.989 196 E CA 1.335 57.743 56.400 0.014 0.000 0.800 196 E CB -0.620 29.059 29.700 -0.034 0.000 0.746 196 E HN 0.405 nan 8.360 nan 0.000 0.452 197 G N 0.639 109.404 108.800 -0.057 0.000 2.422 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 197 G C 1.503 176.491 174.900 0.146 0.000 1.146 197 G CA 0.900 45.948 45.100 -0.086 0.000 0.769 197 G HN 0.350 nan 8.290 nan 0.000 0.547 198 L N 0.637 121.981 121.223 0.202 0.000 2.046 198 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 198 L C 2.848 179.813 176.870 0.158 0.000 1.077 198 L CA 1.603 56.565 54.840 0.203 0.000 0.747 198 L CB -0.514 41.589 42.059 0.072 0.000 0.896 198 L HN 0.119 nan 8.230 nan 0.000 0.432 199 R N -0.425 120.147 120.500 0.120 0.000 2.096 199 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 199 R C 2.231 178.610 176.300 0.132 0.000 1.127 199 R CA 1.642 57.806 56.100 0.106 0.000 0.968 199 R CB -0.294 30.049 30.300 0.072 0.000 0.861 199 R HN 0.399 nan 8.270 nan 0.000 0.440 200 K N 0.126 120.593 120.400 0.113 0.000 2.097 200 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 200 K C 1.817 178.650 176.600 0.390 0.000 1.050 200 K CA 0.969 57.364 56.287 0.180 0.000 0.938 200 K CB -0.036 32.420 32.500 -0.073 0.000 0.718 200 K HN 0.097 nan 8.250 nan 0.000 0.442 201 N N 0.566 119.518 118.700 0.420 0.000 2.142 201 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 201 N C 1.824 177.574 175.510 0.399 0.000 1.023 201 N CA 0.975 54.295 53.050 0.449 0.000 0.852 201 N CB -0.257 38.487 38.487 0.428 0.000 0.998 201 N HN -0.065 nan 8.380 nan 0.000 0.424 202 V N 1.353 121.441 119.914 0.290 0.000 2.295 202 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 202 V C 2.386 178.603 176.094 0.205 0.000 1.049 202 V CA 1.711 64.149 62.300 0.231 0.000 1.024 202 V CB -0.511 31.407 31.823 0.158 0.000 0.648 202 V HN 0.270 nan 8.190 nan 0.000 0.447 203 E N 0.195 120.515 120.200 0.199 0.000 2.077 203 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 203 E C 1.900 178.601 176.600 0.169 0.000 0.989 203 E CA 1.593 58.085 56.400 0.153 0.000 0.800 203 E CB -0.493 29.292 29.700 0.142 0.000 0.746 203 E HN 0.519 nan 8.360 nan 0.000 0.452 204 F N 0.741 120.757 119.950 0.109 0.000 2.069 204 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 204 F C 1.816 177.662 175.800 0.077 0.000 1.113 204 F CA 1.789 59.837 58.000 0.080 0.000 1.214 204 F CB -0.393 38.698 39.000 0.150 0.000 0.978 204 F HN 0.062 nan 8.300 nan 0.000 0.474 205 L N -0.088 121.212 121.223 0.127 0.000 2.093 205 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 205 L C 2.727 179.573 176.870 -0.040 0.000 1.085 205 L CA 1.519 56.361 54.840 0.003 0.000 0.755 205 L CB -0.782 41.351 42.059 0.123 0.000 0.904 205 L HN 0.131 nan 8.230 nan 0.000 0.435 206 R N 0.512 121.016 120.500 0.007 0.000 2.091 206 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 206 R C 2.311 178.572 176.300 -0.065 0.000 1.136 206 R CA 1.240 57.334 56.100 -0.009 0.000 0.959 206 R CB 0.065 30.378 30.300 0.022 0.000 0.856 206 R HN 0.198 nan 8.270 nan 0.000 0.437 207 K N -0.406 119.916 120.400 -0.129 0.000 2.097 207 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 207 K C 1.963 178.411 176.600 -0.254 0.000 1.049 207 K CA 1.637 57.803 56.287 -0.201 0.000 0.933 207 K CB -0.426 31.912 32.500 -0.269 0.000 0.717 207 K HN 0.513 nan 8.250 nan 0.000 0.442 208 H N -0.121 118.795 119.070 -0.258 0.000 2.357 208 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 208 H C 2.286 177.515 175.328 -0.166 0.000 1.082 208 H CA 1.415 57.305 56.048 -0.263 0.000 1.342 208 H CB 0.140 29.669 29.762 -0.388 0.000 1.389 208 H HN -0.020 nan 8.280 nan 0.000 0.511 209 R N 1.624 122.115 120.500 -0.017 0.000 2.081 209 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 209 R C 1.766 178.053 176.300 -0.022 0.000 1.131 209 R CA 1.737 57.825 56.100 -0.021 0.000 0.960 209 R CB -0.309 29.975 30.300 -0.026 0.000 0.856 209 R HN 0.425 nan 8.270 nan 0.000 0.436 210 E N -0.416 119.761 120.200 -0.039 0.000 2.077 210 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 210 E C 1.889 178.461 176.600 -0.047 0.000 0.989 210 E CA 1.366 57.741 56.400 -0.041 0.000 0.800 210 E CB -0.208 29.461 29.700 -0.051 0.000 0.746 210 E HN 0.504 nan 8.360 nan 0.000 0.452 211 A N 0.945 123.728 122.820 -0.061 0.000 1.898 211 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 211 A C 2.426 179.964 177.584 -0.077 0.000 1.181 211 A CA 1.664 53.659 52.037 -0.069 0.000 0.620 211 A CB -0.547 18.407 19.000 -0.077 0.000 0.819 211 A HN 0.248 nan 8.150 nan 0.000 0.442 212 V N -3.809 116.067 119.914 -0.063 0.000 3.406 212 V HA 0.521 4.641 4.120 -0.000 0.000 0.263 212 V C 1.097 177.171 176.094 -0.034 0.000 1.172 212 V CA 0.435 62.678 62.300 -0.095 0.000 1.140 212 V CB -1.311 30.488 31.823 -0.040 0.000 0.784 212 V HN 1.753 nan 8.190 nan 0.000 0.467 213 G N 0.985 109.779 108.800 -0.010 0.000 2.663 213 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 213 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 213 G C -1.484 173.434 174.900 0.030 0.000 1.288 213 G CA -0.149 44.955 45.100 0.006 0.000 0.836 213 G HN 0.283 nan 8.290 nan 0.000 0.584 214 P HA 0.062 nan 4.420 nan 0.000 0.229 214 P C 0.542 177.860 177.300 0.030 0.000 1.160 214 P CA 1.573 64.686 63.100 0.021 0.000 0.777 214 P CB 0.223 31.931 31.700 0.013 0.000 0.814 215 D N -0.972 119.461 120.400 0.055 0.000 2.324 215 D HA 0.015 4.654 4.640 -0.000 0.000 0.212 215 D C 0.548 176.903 176.300 0.091 0.000 0.984 215 D CA -0.042 53.995 54.000 0.061 0.000 0.885 215 D CB -0.609 40.228 40.800 0.062 0.000 0.996 215 D HN 0.107 nan 8.370 nan 0.000 0.505 216 F N 2.956 122.886 119.950 -0.033 0.000 2.571 216 F HA 0.155 4.682 4.527 -0.000 0.000 0.384 216 F C -2.039 173.713 175.800 -0.081 0.000 1.058 216 F CA -2.037 55.938 58.000 -0.042 0.000 1.200 216 F CB 0.456 39.419 39.000 -0.062 0.000 1.077 216 F HN -0.261 nan 8.300 nan 0.000 0.558 217 P HA 0.075 nan 4.420 nan 0.000 0.264 217 P C -0.479 176.429 177.300 -0.652 0.000 1.193 217 P CA 0.322 63.118 63.100 -0.506 0.000 0.763 217 P CB 0.508 31.988 31.700 -0.367 0.000 0.810 221 D N 2.711 123.181 120.400 0.117 0.000 2.232 221 D HA 0.362 5.002 4.640 -0.000 0.000 0.242 221 D C 0.356 176.847 176.300 0.317 0.000 1.093 221 D CA -0.166 53.997 54.000 0.272 0.000 0.845 221 D CB 1.983 42.956 40.800 0.288 0.000 1.124 221 D HN 0.691 nan 8.370 nan 0.000 0.467 222 C N 3.975 123.502 119.300 0.378 0.000 3.038 222 C HA 0.144 4.604 4.460 -0.000 0.000 0.279 222 C C 0.518 175.722 174.990 0.357 0.000 1.276 222 C CA -0.639 58.592 59.018 0.356 0.000 1.697 222 C CB -2.118 25.850 27.740 0.381 0.000 2.032 222 C HN 0.784 nan 8.230 nan 0.000 0.636 226 L N 1.998 123.210 121.223 -0.019 0.000 2.805 226 L HA 0.730 5.070 4.340 -0.000 0.000 0.242 226 L C 0.141 176.974 176.870 -0.060 0.000 1.180 226 L CA -1.023 53.795 54.840 -0.036 0.000 1.001 226 L CB 0.225 42.353 42.059 0.116 0.000 1.864 226 L HN 0.502 nan 8.230 nan 0.000 0.551 227 N N -3.008 115.676 118.700 -0.028 0.000 2.774 227 N HA 0.318 5.058 4.740 -0.000 0.000 0.264 227 N C -0.004 175.473 175.510 -0.055 0.000 1.415 227 N CA -0.903 52.110 53.050 -0.063 0.000 0.815 227 N CB 1.170 39.619 38.487 -0.063 0.000 1.514 227 N HN 0.121 nan 8.380 nan 0.000 0.523 228 V N 0.245 120.095 119.914 -0.107 0.000 2.233 228 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 228 V C 2.077 178.131 176.094 -0.067 0.000 1.050 228 V CA 2.520 64.743 62.300 -0.129 0.000 1.010 228 V CB -1.052 30.686 31.823 -0.143 0.000 0.637 228 V HN 0.790 nan 8.190 nan 0.000 0.444 229 S N -1.427 114.253 115.700 -0.033 0.000 2.359 229 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 229 S C 1.861 176.470 174.600 0.016 0.000 1.035 229 S CA 2.117 60.311 58.200 -0.011 0.000 1.018 229 S CB -0.513 62.687 63.200 0.000 0.000 0.876 229 S HN 0.664 nan 8.310 nan 0.000 0.448 230 Y N 2.355 122.613 120.300 -0.070 0.000 2.181 230 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 230 Y C 2.651 178.515 175.900 -0.060 0.000 1.146 230 Y CA 1.739 59.803 58.100 -0.062 0.000 1.164 230 Y CB -0.803 37.620 38.460 -0.061 0.000 0.982 230 Y HN 0.176 nan 8.280 nan 0.000 0.515 231 T N 1.029 115.625 114.554 0.071 0.000 2.684 231 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 231 T C 1.965 176.590 174.700 -0.125 0.000 1.036 231 T CA 2.067 64.146 62.100 -0.035 0.000 1.148 231 T CB -0.489 68.362 68.868 -0.028 0.000 0.863 231 T HN 0.335 nan 8.240 nan 0.000 0.436 232 I N 0.714 121.258 120.570 -0.043 0.000 2.208 232 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 232 I C 2.744 178.905 176.117 0.073 0.000 1.097 232 I CA 1.428 62.781 61.300 0.087 0.000 1.363 232 I CB -0.306 37.698 38.000 0.008 0.000 1.051 232 I HN 0.342 nan 8.210 nan 0.000 0.413 233 E N 0.739 120.887 120.200 -0.086 0.000 2.107 233 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 233 E C 2.185 178.665 176.600 -0.201 0.000 0.982 233 E CA 0.850 57.176 56.400 -0.123 0.000 0.809 233 E CB 0.084 29.679 29.700 -0.174 0.000 0.756 233 E HN 0.296 nan 8.360 nan 0.000 0.459 234 L N 0.413 121.421 121.223 -0.359 0.000 2.027 234 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 234 L C 2.200 178.876 176.870 -0.324 0.000 1.074 234 L CA 1.343 55.981 54.840 -0.336 0.000 0.745 234 L CB -0.494 41.342 42.059 -0.371 0.000 0.898 234 L HN -0.008 nan 8.230 nan 0.000 0.433 235 V N 0.137 119.719 119.914 -0.553 0.000 2.332 235 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 235 V C 2.683 178.562 176.094 -0.357 0.000 1.055 235 V CA 2.195 64.061 62.300 -0.724 0.000 1.038 235 V CB -0.768 30.445 31.823 -1.016 0.000 0.651 235 V HN 0.555 nan 8.190 nan 0.000 0.450 236 K N 0.388 120.677 120.400 -0.185 0.000 2.026 236 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 236 K C 2.116 178.732 176.600 0.027 0.000 1.048 236 K CA 1.587 57.902 56.287 0.047 0.000 0.929 236 K CB -0.352 32.241 32.500 0.156 0.000 0.713 236 K HN 0.426 nan 8.250 nan 0.000 0.439 237 A N 0.079 122.900 122.820 0.001 0.000 2.070 237 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 237 A C 1.798 179.426 177.584 0.073 0.000 1.159 237 A CA 1.344 53.401 52.037 0.034 0.000 0.656 237 A CB -0.399 18.613 19.000 0.020 0.000 0.800 237 A HN 0.531 nan 8.150 nan 0.000 0.453 238 C N -0.692 118.668 119.300 0.101 0.000 2.884 238 C HA 0.371 4.831 4.460 -0.000 0.000 0.287 238 C C 2.102 177.187 174.990 0.158 0.000 1.310 238 C CA -0.525 58.601 59.018 0.180 0.000 1.725 238 C CB -1.514 26.456 27.740 0.383 0.000 2.060 238 C HN 0.615 nan 8.230 nan 0.000 0.618 239 L N 0.981 122.266 121.223 0.103 0.000 2.043 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 239 L C 1.918 178.836 176.870 0.081 0.000 1.075 239 L CA 1.549 56.445 54.840 0.093 0.000 0.752 239 L CB -0.415 41.692 42.059 0.080 0.000 0.891 239 L HN 0.398 nan 8.230 nan 0.000 0.432 240 D N -0.161 120.280 120.400 0.069 0.000 2.363 240 D HA -0.026 4.614 4.640 -0.000 0.000 0.226 240 D C 2.010 178.336 176.300 0.043 0.000 1.020 240 D CA 0.676 54.706 54.000 0.051 0.000 0.892 240 D CB 0.238 41.064 40.800 0.043 0.000 0.900 240 D HN 0.403 nan 8.370 nan 0.000 0.531 241 L N 0.254 121.509 121.223 0.053 0.000 2.558 241 L HA 0.043 4.382 4.340 -0.000 0.000 0.225 241 L C 0.106 176.976 176.870 0.001 0.000 1.128 241 L CA -0.067 54.790 54.840 0.028 0.000 0.868 241 L CB -0.246 41.836 42.059 0.038 0.000 1.006 241 L HN -0.091 nan 8.230 nan 0.000 0.454 242 N N 1.355 120.066 118.700 0.019 0.000 2.714 242 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 242 N C -0.172 175.301 175.510 -0.061 0.000 1.024 242 N CA 0.618 53.667 53.050 -0.002 0.000 0.726 242 N CB -0.985 37.498 38.487 -0.008 0.000 0.908 242 N HN 0.141 nan 8.380 nan 0.000 0.542 243 I N 1.059 121.583 120.570 -0.076 0.000 2.618 243 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 243 I C 2.089 178.070 176.117 -0.225 0.000 1.146 243 I CA 0.291 61.434 61.300 -0.262 0.000 1.425 243 I CB 0.296 38.007 38.000 -0.482 0.000 1.383 243 I HN 0.330 nan 8.210 nan 0.000 0.562 244 N N 5.299 123.814 118.700 -0.310 0.000 2.080 244 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 244 N C -0.293 175.202 175.510 -0.024 0.000 1.036 244 N CA 1.103 54.043 53.050 -0.183 0.000 0.846 244 N CB 0.339 38.643 38.487 -0.306 0.000 1.015 244 N HN 0.696 nan 8.380 nan 0.000 0.423 245 W N -0.988 120.130 121.300 -0.302 0.000 3.146 245 W HA 0.488 5.148 4.660 -0.000 0.000 0.319 245 W C -2.484 173.814 176.519 -0.368 0.000 1.258 245 W CA -1.411 55.782 57.345 -0.253 0.000 1.189 245 W CB -0.345 29.044 29.460 -0.118 0.000 1.412 245 W HN -0.164 nan 8.180 nan 0.000 0.567 246 W N 2.883 124.291 121.300 0.179 0.000 2.361 246 W HA 0.529 5.189 4.660 -0.000 0.000 0.314 246 W C -0.162 176.630 176.519 0.455 0.000 1.041 246 W CA -0.649 56.836 57.345 0.233 0.000 1.241 246 W CB 1.769 31.315 29.460 0.142 0.000 1.279 246 W HN 0.457 nan 8.180 nan 0.000 0.436 247 E N 2.073 122.655 120.200 0.636 0.000 2.175 247 E HA 0.115 4.465 4.350 -0.000 0.000 0.278 247 E C 0.107 177.002 176.600 0.491 0.000 0.969 247 E CA -0.430 56.300 56.400 0.551 0.000 0.796 247 E CB 0.829 30.873 29.700 0.573 0.000 1.104 247 E HN 0.578 nan 8.360 nan 0.000 0.395 248 E N 2.877 123.345 120.200 0.446 0.000 2.199 248 E HA -0.307 4.043 4.350 -0.000 0.000 0.208 248 E C 0.077 176.917 176.600 0.400 0.000 1.310 248 E CA 0.102 56.750 56.400 0.413 0.000 0.709 248 E CB -1.234 28.674 29.700 0.346 0.000 1.127 248 E HN 0.695 nan 8.360 nan 0.000 0.354 249 C N -0.009 119.588 119.300 0.494 0.000 2.435 249 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 249 C C 1.353 176.432 174.990 0.148 0.000 1.321 249 C CA 0.306 59.533 59.018 0.349 0.000 1.752 249 C CB -0.504 27.461 27.740 0.376 0.000 1.959 249 C HN 0.377 nan 8.230 nan 0.000 0.500 250 L N -0.057 121.219 121.223 0.089 0.000 2.331 250 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 250 L C 0.503 177.373 176.870 -0.001 0.000 1.015 250 L CA -0.144 54.658 54.840 -0.062 0.000 0.807 250 L CB 0.771 42.646 42.059 -0.307 0.000 1.293 250 L HN -0.009 nan 8.230 nan 0.000 0.451 251 S N 0.305 115.971 115.700 -0.056 0.000 2.572 251 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 251 S C -1.753 172.844 174.600 -0.005 0.000 1.341 251 S CA -0.836 57.328 58.200 -0.059 0.000 1.043 251 S CB 0.842 63.995 63.200 -0.077 0.000 0.887 251 S HN 0.375 nan 8.310 nan 0.000 0.516 252 P HA 0.005 nan 4.420 nan 0.000 0.228 252 P C 0.306 177.631 177.300 0.042 0.000 1.151 252 P CA 0.721 63.856 63.100 0.058 0.000 0.770 252 P CB 0.075 31.823 31.700 0.079 0.000 0.786 253 D N -1.256 119.151 120.400 0.013 0.000 2.355 253 D HA -0.061 4.579 4.640 -0.000 0.000 0.218 253 D C 0.397 176.696 176.300 -0.003 0.000 1.004 253 D CA 1.015 55.019 54.000 0.007 0.000 0.880 253 D CB -0.057 40.738 40.800 -0.008 0.000 0.911 253 D HN 0.168 nan 8.370 nan 0.000 0.528 254 D N -0.648 119.745 120.400 -0.012 0.000 2.957 254 D HA 0.088 4.727 4.640 -0.000 0.000 0.352 254 D C 0.812 177.093 176.300 -0.032 0.000 1.352 254 D CA -0.053 53.924 54.000 -0.040 0.000 0.831 254 D CB 0.154 40.901 40.800 -0.088 0.000 1.147 254 D HN -0.296 nan 8.370 nan 0.000 0.467 255 T N -0.552 114.043 114.554 0.068 0.000 2.929 255 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 255 T C 1.144 175.948 174.700 0.172 0.000 1.085 255 T CA 0.827 63.060 62.100 0.222 0.000 1.125 255 T CB 0.048 69.029 68.868 0.188 0.000 0.874 255 T HN 0.259 nan 8.240 nan 0.000 0.494 256 D N 1.158 121.590 120.400 0.054 0.000 2.218 256 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 256 D C 2.273 178.561 176.300 -0.019 0.000 0.976 256 D CA 0.846 54.862 54.000 0.027 0.000 0.853 256 D CB -0.568 40.232 40.800 0.001 0.000 0.939 256 D HN 0.495 nan 8.370 nan 0.000 0.481 257 G N -0.198 108.536 108.800 -0.110 0.000 2.498 257 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.219 257 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.219 257 G C 1.212 175.940 174.900 -0.288 0.000 1.119 257 G CA -0.029 44.938 45.100 -0.223 0.000 0.766 257 G HN 0.188 nan 8.290 nan 0.000 0.552 258 F N 1.524 121.419 119.950 -0.092 0.000 2.365 258 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 258 F C 2.791 178.517 175.800 -0.123 0.000 1.090 258 F CA 0.477 58.393 58.000 -0.139 0.000 1.408 258 F CB -0.073 38.874 39.000 -0.089 0.000 1.060 258 F HN 0.232 nan 8.300 nan 0.000 0.534 259 A N -0.086 122.770 122.820 0.060 0.000 1.969 259 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 259 A C 2.191 179.761 177.584 -0.023 0.000 1.169 259 A CA 1.218 53.269 52.037 0.024 0.000 0.635 259 A CB -0.834 18.174 19.000 0.014 0.000 0.810 259 A HN 0.390 nan 8.150 nan 0.000 0.445 260 L N -0.765 120.420 121.223 -0.065 0.000 2.131 260 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 260 L C 2.364 179.164 176.870 -0.117 0.000 1.087 260 L CA 0.815 55.602 54.840 -0.088 0.000 0.767 260 L CB -0.424 41.572 42.059 -0.104 0.000 0.917 260 L HN 0.329 nan 8.230 nan 0.000 0.441 261 I N -0.378 120.088 120.570 -0.173 0.000 2.252 261 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 261 I C 2.476 178.502 176.117 -0.151 0.000 1.102 261 I CA 1.027 62.182 61.300 -0.242 0.000 1.385 261 I CB -0.265 37.432 38.000 -0.505 0.000 1.064 261 I HN 0.176 nan 8.210 nan 0.000 0.414 262 K N 0.658 121.012 120.400 -0.077 0.000 2.211 262 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 262 K C 2.083 178.702 176.600 0.032 0.000 1.050 262 K CA 0.917 57.231 56.287 0.045 0.000 0.945 262 K CB -0.365 32.183 32.500 0.080 0.000 0.732 262 K HN 0.312 nan 8.250 nan 0.000 0.451 263 R N 0.620 121.109 120.500 -0.018 0.000 2.096 263 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 263 R C 2.029 178.288 176.300 -0.068 0.000 1.127 263 R CA 1.445 57.526 56.100 -0.031 0.000 0.968 263 R CB -0.072 30.203 30.300 -0.043 0.000 0.861 263 R HN 0.121 nan 8.270 nan 0.000 0.440 264 A N -0.120 122.622 122.820 -0.132 0.000 1.898 264 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 264 A C 0.465 177.794 177.584 -0.425 0.000 1.183 264 A CA 0.803 52.658 52.037 -0.303 0.000 0.622 264 A CB 0.007 18.767 19.000 -0.400 0.000 0.824 264 A HN 0.413 nan 8.150 nan 0.000 0.444 265 H N -0.760 118.358 119.070 0.081 0.000 2.336 265 H HA 0.214 4.770 4.556 -0.000 0.000 0.230 265 H C -2.117 173.344 175.328 0.222 0.000 1.426 265 H CA -1.528 54.620 56.048 0.167 0.000 1.359 265 H CB 0.529 30.453 29.762 0.270 0.000 1.555 265 H HN 0.387 nan 8.280 nan 0.000 0.512 266 P HA -0.097 nan 4.420 nan 0.000 0.226 266 P C 1.305 178.720 177.300 0.191 0.000 1.153 266 P CA 1.015 64.225 63.100 0.183 0.000 0.777 266 P CB 0.088 31.852 31.700 0.106 0.000 0.794 267 T N -3.681 110.991 114.554 0.196 0.000 3.122 267 T HA 0.231 4.580 4.350 -0.000 0.000 0.250 267 T C 0.500 175.298 174.700 0.163 0.000 1.067 267 T CA -0.265 61.929 62.100 0.156 0.000 0.966 267 T CB -0.478 68.466 68.868 0.126 0.000 1.002 267 T HN -0.210 nan 8.240 nan 0.000 0.542 268 V N 1.610 121.657 119.914 0.223 0.000 2.581 268 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 268 V C -0.090 176.022 176.094 0.029 0.000 1.041 268 V CA -1.248 61.123 62.300 0.118 0.000 0.907 268 V CB 1.918 33.793 31.823 0.086 0.000 0.994 268 V HN 0.300 nan 8.190 nan 0.000 0.442 269 K N 3.568 123.926 120.400 -0.070 0.000 2.205 269 K HA 0.610 4.929 4.320 -0.000 0.000 0.279 269 K C -1.382 175.040 176.600 -0.297 0.000 1.027 269 K CA 0.006 56.272 56.287 -0.035 0.000 0.932 269 K CB 0.845 33.404 32.500 0.099 0.000 1.032 269 K HN 0.422 nan 8.250 nan 0.000 0.466 270 F N 0.268 120.320 119.950 0.171 0.000 2.565 270 F HA 0.329 4.856 4.527 -0.000 0.000 0.313 270 F C 0.429 176.164 175.800 -0.109 0.000 1.091 270 F CA -0.683 57.407 58.000 0.149 0.000 0.915 270 F CB 2.332 41.433 39.000 0.168 0.000 1.208 270 F HN 0.525 nan 8.300 nan 0.000 0.453 271 T N -1.374 113.214 114.554 0.057 0.000 2.883 271 T HA 0.881 5.231 4.350 -0.000 0.000 0.296 271 T C -0.716 173.966 174.700 -0.029 0.000 1.117 271 T CA -0.628 61.389 62.100 -0.139 0.000 1.006 271 T CB 2.195 70.844 68.868 -0.365 0.000 1.191 271 T HN 0.839 nan 8.240 nan 0.000 0.508 272 T N -1.806 112.724 114.554 -0.039 0.000 2.652 272 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 272 T C 0.340 175.097 174.700 0.094 0.000 1.738 272 T CA 0.584 62.729 62.100 0.076 0.000 0.969 272 T CB 0.651 69.563 68.868 0.073 0.000 1.778 272 T HN 2.205 nan 8.240 nan 0.000 0.494 273 G N 0.926 109.805 108.800 0.130 0.000 2.367 273 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.181 273 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.181 273 G C 0.701 175.702 174.900 0.169 0.000 1.000 273 G CA 1.108 46.310 45.100 0.170 0.000 0.693 273 G HN 1.020 nan 8.290 nan 0.000 0.480 274 E N 0.111 120.361 120.200 0.084 0.000 2.265 274 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 274 E C 1.175 177.653 176.600 -0.203 0.000 0.996 274 E CA 1.272 57.613 56.400 -0.099 0.000 0.832 274 E CB -0.307 29.231 29.700 -0.269 0.000 0.756 274 E HN 0.650 nan 8.360 nan 0.000 0.491 275 H N -0.148 118.950 119.070 0.046 0.000 2.472 275 H HA 0.353 4.909 4.556 -0.000 0.000 0.287 275 H C -0.764 174.396 175.328 -0.279 0.000 1.112 275 H CA -0.367 55.650 56.048 -0.051 0.000 1.021 275 H CB 0.479 30.264 29.762 0.038 0.000 1.635 275 H HN 0.052 nan 8.280 nan 0.000 0.559 276 E N 0.559 120.519 120.200 -0.400 0.000 2.244 276 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 276 E C -1.416 174.806 176.600 -0.629 0.000 0.914 276 E CA -0.961 55.139 56.400 -0.500 0.000 0.794 276 E CB 1.131 30.360 29.700 -0.785 0.000 1.210 276 E HN 0.183 nan 8.360 nan 0.000 0.414 277 Y N 1.004 121.318 120.300 0.024 0.000 2.553 277 Y HA 0.483 5.033 4.550 -0.000 0.000 0.347 277 Y C 0.088 176.167 175.900 0.298 0.000 1.019 277 Y CA -0.507 57.767 58.100 0.290 0.000 1.032 277 Y CB 1.953 40.584 38.460 0.286 0.000 1.284 277 Y HN 0.771 nan 8.280 nan 0.000 0.466 278 S N 0.559 116.568 115.700 0.514 0.000 3.657 278 S HA -0.237 4.233 4.470 -0.000 0.000 0.793 278 S C 0.742 175.485 174.600 0.238 0.000 1.375 278 S CA 0.541 58.922 58.200 0.302 0.000 1.212 278 S CB -0.312 63.056 63.200 0.279 0.000 0.468 278 S HN 1.089 nan 8.310 nan 0.000 0.550 279 R N 0.755 121.219 120.500 -0.059 0.000 2.152 279 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 279 R C 1.673 177.878 176.300 -0.159 0.000 1.117 279 R CA 2.037 58.041 56.100 -0.160 0.000 0.981 279 R CB -0.752 29.317 30.300 -0.386 0.000 0.870 279 R HN 0.780 nan 8.270 nan 0.000 0.451 280 Y N 1.312 121.672 120.300 0.099 0.000 2.314 280 Y HA 0.140 4.690 4.550 -0.000 0.000 0.293 280 Y C 2.799 178.748 175.900 0.081 0.000 1.129 280 Y CA 1.180 59.334 58.100 0.090 0.000 1.201 280 Y CB -0.623 37.896 38.460 0.098 0.000 0.999 280 Y HN 0.226 nan 8.280 nan 0.000 0.541 281 G N -0.852 108.076 108.800 0.214 0.000 2.394 281 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 281 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 281 G C 1.305 176.120 174.900 -0.142 0.000 1.165 281 G CA 0.540 45.660 45.100 0.032 0.000 0.784 281 G HN 0.320 nan 8.290 nan 0.000 0.535 282 F N 1.576 121.555 119.950 0.047 0.000 2.407 282 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 282 F C 2.797 178.593 175.800 -0.008 0.000 1.097 282 F CA 1.118 59.119 58.000 0.003 0.000 1.422 282 F CB -0.046 38.934 39.000 -0.033 0.000 1.067 282 F HN 0.119 nan 8.300 nan 0.000 0.539 283 R N 0.664 121.242 120.500 0.129 0.000 2.105 283 R HA -0.161 4.178 4.340 -0.000 0.000 0.239 283 R C 1.695 178.015 176.300 0.033 0.000 1.135 283 R CA 1.335 57.479 56.100 0.072 0.000 0.967 283 R CB -0.556 29.787 30.300 0.070 0.000 0.861 283 R HN 0.067 nan 8.270 nan 0.000 0.442 284 K N 0.733 121.152 120.400 0.031 0.000 2.148 284 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 284 K C 2.000 178.596 176.600 -0.006 0.000 1.050 284 K CA 0.822 57.115 56.287 0.010 0.000 0.942 284 K CB -0.220 32.289 32.500 0.014 0.000 0.724 284 K HN 0.211 nan 8.250 nan 0.000 0.446 285 L N 0.274 121.492 121.223 -0.009 0.000 2.217 285 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 285 L C 2.201 179.054 176.870 -0.027 0.000 1.107 285 L CA 0.880 55.712 54.840 -0.013 0.000 0.783 285 L CB -0.412 41.653 42.059 0.009 0.000 0.919 285 L HN -0.161 nan 8.230 nan 0.000 0.442 286 V N -1.351 118.545 119.914 -0.030 0.000 2.535 286 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 286 V C 0.860 176.834 176.094 -0.201 0.000 1.045 286 V CA 0.249 62.487 62.300 -0.103 0.000 1.058 286 V CB -0.391 31.375 31.823 -0.096 0.000 0.689 286 V HN 0.370 nan 8.190 nan 0.000 0.461 287 E N 0.503 120.607 120.200 -0.160 0.000 2.465 287 E HA 0.269 4.618 4.350 -0.000 0.000 0.260 287 E C 1.308 177.841 176.600 -0.111 0.000 0.980 287 E CA 0.794 57.097 56.400 -0.162 0.000 0.927 287 E CB 0.175 29.828 29.700 -0.078 0.000 0.934 287 E HN 0.451 nan 8.360 nan 0.000 0.459 288 G N 3.846 112.576 108.800 -0.117 0.000 2.253 288 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.251 288 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.251 288 G C 0.448 175.319 174.900 -0.048 0.000 0.998 288 G CA 0.149 45.215 45.100 -0.056 0.000 0.621 288 G HN 0.642 nan 8.290 nan 0.000 0.524 289 R N -0.814 119.636 120.500 -0.084 0.000 3.251 289 R HA -0.177 4.162 4.340 -0.000 0.000 0.249 289 R C 0.560 176.856 176.300 -0.007 0.000 0.949 289 R CA 0.767 56.836 56.100 -0.052 0.000 0.645 289 R CB -1.580 28.702 30.300 -0.030 0.000 1.065 289 R HN 0.496 nan 8.270 nan 0.000 0.452 290 N N 0.169 118.865 118.700 -0.007 0.000 2.236 290 N HA 0.126 4.865 4.740 -0.000 0.000 0.196 290 N C -0.149 175.352 175.510 -0.015 0.000 1.114 290 N CA 0.452 53.520 53.050 0.030 0.000 0.859 290 N CB 0.549 39.079 38.487 0.072 0.000 0.982 290 N HN 0.293 nan 8.380 nan 0.000 0.493 291 L N 0.318 121.496 121.223 -0.074 0.000 2.376 291 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 291 L C 0.255 177.079 176.870 -0.077 0.000 0.987 291 L CA -0.480 54.275 54.840 -0.143 0.000 0.828 291 L CB 2.313 44.226 42.059 -0.244 0.000 1.249 291 L HN -0.188 nan 8.230 nan 0.000 0.409 292 D N 2.903 123.268 120.400 -0.059 0.000 2.269 292 D HA 0.137 4.776 4.640 -0.000 0.000 0.208 292 D C -0.122 176.094 176.300 -0.140 0.000 0.963 292 D CA 1.211 55.172 54.000 -0.066 0.000 0.864 292 D CB 0.370 41.149 40.800 -0.035 0.000 0.936 292 D HN 0.259 nan 8.370 nan 0.000 0.505 293 I N 0.602 121.050 120.570 -0.204 0.000 2.775 293 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 293 I C -1.132 174.883 176.117 -0.170 0.000 1.287 293 I CA -1.122 60.036 61.300 -0.236 0.000 1.029 293 I CB 2.601 40.348 38.000 -0.421 0.000 1.282 293 I HN -0.183 nan 8.210 nan 0.000 0.426 294 I N 1.820 122.331 120.570 -0.099 0.000 2.441 294 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 294 I C -0.864 175.248 176.117 -0.009 0.000 0.994 294 I CA -0.460 60.840 61.300 -0.000 0.000 1.144 294 I CB 1.714 39.770 38.000 0.095 0.000 1.314 294 I HN 0.615 nan 8.210 nan 0.000 0.445 295 Q N 6.164 126.005 119.800 0.069 0.000 2.851 295 Q HA 0.390 4.730 4.340 -0.000 0.000 0.331 295 Q C -2.540 173.500 176.000 0.067 0.000 0.979 295 Q CA -1.784 54.054 55.803 0.059 0.000 0.955 295 Q CB 0.965 29.771 28.738 0.113 0.000 1.298 295 Q HN 0.523 nan 8.270 nan 0.000 0.432 296 P HA -0.029 nan 4.420 nan 0.000 0.274 296 P C -0.654 176.562 177.300 -0.140 0.000 1.237 296 P CA -0.071 62.984 63.100 -0.074 0.000 0.793 296 P CB 1.142 32.520 31.700 -0.537 0.000 0.977 297 D N 1.380 121.672 120.400 -0.180 0.000 2.280 297 D HA 0.148 4.788 4.640 -0.000 0.000 0.236 297 D C 0.096 176.242 176.300 -0.257 0.000 1.082 297 D CA -0.572 53.212 54.000 -0.360 0.000 0.834 297 D CB 1.655 41.840 40.800 -1.026 0.000 1.100 297 D HN -0.018 nan 8.370 nan 0.000 0.486 301 L N 0.755 122.238 121.223 0.433 0.000 2.353 301 L HA 0.447 4.786 4.340 -0.000 0.000 0.220 301 L C 1.325 178.438 176.870 0.405 0.000 1.133 301 L CA 2.711 57.790 54.840 0.399 0.000 0.798 301 L CB -0.497 41.685 42.059 0.205 0.000 0.922 301 L HN 0.233 nan 8.230 nan 0.000 0.445 302 G N -1.848 107.150 108.800 0.329 0.000 2.935 302 G HA2 0.286 4.246 3.960 -0.000 0.000 0.213 302 G HA3 0.286 4.246 3.960 -0.000 0.000 0.213 302 G C 0.541 175.566 174.900 0.210 0.000 0.984 302 G CA -0.416 44.908 45.100 0.374 0.000 0.790 302 G HN 1.260 nan 8.290 nan 0.000 0.538 303 G N -1.019 107.811 108.800 0.050 0.000 2.434 303 G HA2 0.251 4.211 3.960 -0.000 0.000 0.671 303 G HA3 0.251 4.211 3.960 -0.000 0.000 0.671 303 G C 0.448 175.252 174.900 -0.162 0.000 1.280 303 G CA -0.064 45.023 45.100 -0.021 0.000 0.975 303 G HN 1.341 nan 8.290 nan 0.000 0.510 304 L N 0.250 121.392 121.223 -0.136 0.000 2.017 304 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 304 L C 3.030 179.743 176.870 -0.261 0.000 1.073 304 L CA 3.578 58.245 54.840 -0.290 0.000 0.745 304 L CB -1.111 40.686 42.059 -0.436 0.000 0.894 304 L HN 0.849 nan 8.230 nan 0.000 0.432 305 T N -0.686 113.847 114.554 -0.034 0.000 2.665 305 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 305 T C 1.760 176.272 174.700 -0.312 0.000 1.035 305 T CA 1.850 63.942 62.100 -0.013 0.000 1.151 305 T CB -0.220 68.710 68.868 0.103 0.000 0.862 305 T HN 0.398 nan 8.240 nan 0.000 0.438 306 E N 0.576 120.431 120.200 -0.575 0.000 2.107 306 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 306 E C 1.949 178.301 176.600 -0.413 0.000 0.982 306 E CA 0.392 56.399 56.400 -0.655 0.000 0.809 306 E CB -0.446 28.745 29.700 -0.849 0.000 0.756 306 E HN 0.300 nan 8.360 nan 0.000 0.459 307 L N 0.255 121.226 121.223 -0.420 0.000 2.083 307 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 307 L C 1.941 178.589 176.870 -0.369 0.000 1.083 307 L CA 1.554 56.081 54.840 -0.523 0.000 0.752 307 L CB -0.441 41.142 42.059 -0.794 0.000 0.899 307 L HN 0.263 nan 8.230 nan 0.000 0.433 308 L N -0.768 120.330 121.223 -0.208 0.000 2.083 308 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 308 L C 2.557 179.408 176.870 -0.031 0.000 1.083 308 L CA 1.506 56.362 54.840 0.027 0.000 0.752 308 L CB -0.518 41.543 42.059 0.003 0.000 0.899 308 L HN 0.267 nan 8.230 nan 0.000 0.433 309 K N -0.736 119.592 120.400 -0.121 0.000 2.103 309 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 309 K C 2.043 178.575 176.600 -0.113 0.000 1.052 309 K CA 0.903 57.121 56.287 -0.115 0.000 0.945 309 K CB -0.126 32.276 32.500 -0.164 0.000 0.722 309 K HN 0.094 nan 8.250 nan 0.000 0.443 310 V N 1.579 121.392 119.914 -0.169 0.000 2.343 310 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 310 V C 2.346 178.376 176.094 -0.108 0.000 1.051 310 V CA 2.072 64.267 62.300 -0.175 0.000 1.036 310 V CB -0.573 31.018 31.823 -0.386 0.000 0.654 310 V HN 0.343 nan 8.190 nan 0.000 0.451 311 A N -0.195 122.594 122.820 -0.051 0.000 1.930 311 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 311 A C 2.401 179.990 177.584 0.008 0.000 1.175 311 A CA 1.825 53.886 52.037 0.040 0.000 0.627 311 A CB -0.634 18.531 19.000 0.276 0.000 0.815 311 A HN 0.551 nan 8.150 nan 0.000 0.443 312 A N -0.323 122.496 122.820 -0.003 0.000 1.902 312 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 312 A C 2.100 179.684 177.584 0.000 0.000 1.181 312 A CA 1.709 53.738 52.037 -0.014 0.000 0.623 312 A CB -0.578 18.410 19.000 -0.020 0.000 0.818 312 A HN 0.716 nan 8.150 nan 0.000 0.443 313 L N -0.123 121.108 121.223 0.013 0.000 2.046 313 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 313 L C 2.561 179.510 176.870 0.132 0.000 1.077 313 L CA 2.273 57.154 54.840 0.068 0.000 0.747 313 L CB -1.033 41.061 42.059 0.058 0.000 0.896 313 L HN 0.320 nan 8.230 nan 0.000 0.432 314 A N -0.419 122.449 122.820 0.080 0.000 1.930 314 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 314 A C 2.437 180.069 177.584 0.079 0.000 1.175 314 A CA 1.575 53.667 52.037 0.092 0.000 0.627 314 A CB -1.086 17.928 19.000 0.023 0.000 0.815 314 A HN 0.584 nan 8.150 nan 0.000 0.443 315 A N -0.166 122.666 122.820 0.021 0.000 2.019 315 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 315 A C 2.336 179.893 177.584 -0.045 0.000 1.164 315 A CA 1.730 53.754 52.037 -0.021 0.000 0.644 315 A CB -0.772 18.201 19.000 -0.045 0.000 0.805 315 A HN 1.053 nan 8.150 nan 0.000 0.449 316 A N -2.306 120.479 122.820 -0.059 0.000 2.172 316 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 316 A C 1.415 178.734 177.584 -0.441 0.000 1.154 316 A CA 1.075 52.973 52.037 -0.232 0.000 0.701 316 A CB -0.481 18.358 19.000 -0.268 0.000 0.789 316 A HN 0.596 nan 8.150 nan 0.000 0.465 317 Y N -0.751 119.536 120.300 -0.021 0.000 2.641 317 Y HA 0.176 4.726 4.550 -0.000 0.000 0.248 317 Y C -0.043 175.842 175.900 -0.024 0.000 1.170 317 Y CA -0.725 57.365 58.100 -0.017 0.000 1.201 317 Y CB 0.525 38.979 38.460 -0.009 0.000 1.232 317 Y HN 0.299 nan 8.280 nan 0.000 0.537 318 D N 0.114 120.543 120.400 0.048 0.000 2.772 318 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 318 D C -0.615 175.694 176.300 0.014 0.000 1.143 318 D CA 0.531 54.536 54.000 0.009 0.000 0.700 318 D CB -1.262 39.536 40.800 -0.003 0.000 1.076 318 D HN 0.033 nan 8.370 nan 0.000 0.430 319 V N 1.770 121.704 119.914 0.033 0.000 2.406 319 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 319 V C -1.453 174.611 176.094 -0.049 0.000 1.043 319 V CA -1.108 61.191 62.300 -0.002 0.000 0.915 319 V CB 1.595 33.429 31.823 0.018 0.000 0.988 319 V HN -0.018 nan 8.190 nan 0.000 0.466 320 P HA 0.225 nan 4.420 nan 0.000 0.275 320 P C -0.896 176.312 177.300 -0.153 0.000 1.228 320 P CA -0.132 62.876 63.100 -0.154 0.000 0.786 320 P CB 1.538 33.103 31.700 -0.225 0.000 0.927 321 V N 3.710 123.539 119.914 -0.142 0.000 2.357 321 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 321 V C 0.244 176.274 176.094 -0.108 0.000 1.018 321 V CA -0.511 61.732 62.300 -0.095 0.000 0.841 321 V CB 1.827 33.648 31.823 -0.003 0.000 0.991 321 V HN 0.269 nan 8.190 nan 0.000 0.437 322 V N 7.830 127.682 119.914 -0.103 0.000 2.327 322 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 322 V C -2.164 173.955 176.094 0.042 0.000 1.019 322 V CA -1.648 60.624 62.300 -0.045 0.000 0.814 322 V CB 1.635 33.436 31.823 -0.037 0.000 1.040 322 V HN 0.698 nan 8.190 nan 0.000 0.440 323 P HA -0.053 nan 4.420 nan 0.000 0.268 323 P C -0.176 177.141 177.300 0.028 0.000 1.208 323 P CA 0.075 63.172 63.100 -0.006 0.000 0.777 323 P CB 0.477 32.143 31.700 -0.056 0.000 0.875 324 H N 3.194 122.196 119.070 -0.115 0.000 3.160 324 H HA 0.168 4.723 4.556 -0.000 0.000 0.257 324 H C 0.021 175.194 175.328 -0.258 0.000 1.140 324 H CA -0.228 55.724 56.048 -0.160 0.000 1.492 324 H CB -0.414 29.206 29.762 -0.237 0.000 1.529 324 H HN 0.563 nan 8.280 nan 0.000 0.490 325 A N 4.748 127.281 122.820 -0.479 0.000 1.984 325 A HA -0.162 4.158 4.320 -0.000 0.000 0.335 325 A C 0.582 177.977 177.584 -0.314 0.000 0.768 325 A CA 1.434 53.209 52.037 -0.437 0.000 1.493 325 A CB -0.571 18.060 19.000 -0.614 0.000 0.622 325 A HN 0.783 nan 8.150 nan 0.000 0.227 326 S N 1.960 117.571 115.700 -0.148 0.000 2.941 326 S HA 0.495 4.965 4.470 -0.000 0.000 0.251 326 S C 1.117 175.627 174.600 -0.149 0.000 1.029 326 S CA 0.616 58.824 58.200 0.014 0.000 1.062 326 S CB -0.031 63.202 63.200 0.054 0.000 0.977 326 S HN 2.494 nan 8.310 nan 0.000 0.552 327 G N 3.021 111.539 108.800 -0.469 0.000 2.578 327 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.275 327 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.275 327 G C -2.013 172.055 174.900 -1.387 0.000 1.271 327 G CA 0.091 44.684 45.100 -0.844 0.000 0.941 327 G HN 0.308 nan 8.290 nan 0.000 0.564 328 P HA -0.115 nan 4.420 nan 0.000 0.217 328 P C 1.455 178.609 177.300 -0.244 0.000 1.148 328 P CA 2.075 64.926 63.100 -0.416 0.000 0.834 328 P CB -0.177 31.439 31.700 -0.141 0.000 0.783 329 Y N -0.093 120.002 120.300 -0.342 0.000 2.256 329 Y HA -0.155 4.394 4.550 -0.000 0.000 0.288 329 Y C 2.541 178.356 175.900 -0.141 0.000 1.155 329 Y CA 1.442 59.239 58.100 -0.505 0.000 1.203 329 Y CB -1.621 36.536 38.460 -0.505 0.000 0.980 329 Y HN 0.131 nan 8.280 nan 0.000 0.530 330 S N -2.005 113.682 115.700 -0.021 0.000 2.456 330 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 330 S C 1.668 176.421 174.600 0.254 0.000 1.035 330 S CA 0.240 58.494 58.200 0.090 0.000 0.940 330 S CB -0.831 62.374 63.200 0.008 0.000 0.799 330 S HN 0.270 nan 8.310 nan 0.000 0.508 331 Y N 2.206 122.617 120.300 0.184 0.000 2.128 331 Y HA -0.052 4.498 4.550 -0.000 0.000 0.284 331 Y C 2.630 178.596 175.900 0.110 0.000 1.154 331 Y CA 1.094 59.270 58.100 0.125 0.000 1.149 331 Y CB -1.634 36.921 38.460 0.157 0.000 0.976 331 Y HN 0.392 nan 8.280 nan 0.000 0.505 332 H N -1.958 117.314 119.070 0.337 0.000 2.421 332 H HA -0.129 4.426 4.556 -0.000 0.000 0.298 332 H C 1.935 177.400 175.328 0.229 0.000 1.087 332 H CA 1.605 57.835 56.048 0.303 0.000 1.330 332 H CB -0.560 29.462 29.762 0.433 0.000 1.388 332 H HN 0.282 nan 8.280 nan 0.000 0.526 333 F N 1.173 121.241 119.950 0.198 0.000 2.118 333 F HA -0.141 4.386 4.527 -0.000 0.000 0.293 333 F C 2.113 177.914 175.800 0.002 0.000 1.102 333 F CA 0.989 59.021 58.000 0.053 0.000 1.247 333 F CB -0.073 38.924 39.000 -0.004 0.000 1.017 333 F HN -0.016 nan 8.300 nan 0.000 0.475 334 Q N 0.166 119.959 119.800 -0.012 0.000 2.135 334 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 334 Q C 2.264 178.143 176.000 -0.201 0.000 0.981 334 Q CA 1.465 57.179 55.803 -0.148 0.000 0.856 334 Q CB -0.871 27.851 28.738 -0.027 0.000 0.902 334 Q HN 0.525 nan 8.270 nan 0.000 0.425 335 I N 0.640 121.120 120.570 -0.151 0.000 3.111 335 I HA -0.142 4.028 4.170 -0.000 0.000 0.272 335 I C 1.697 177.712 176.117 -0.170 0.000 1.268 335 I CA 0.850 62.039 61.300 -0.184 0.000 1.467 335 I CB 0.008 37.836 38.000 -0.288 0.000 1.087 335 I HN 0.115 nan 8.210 nan 0.000 0.467 336 S N -1.744 113.843 115.700 -0.189 0.000 2.505 336 S HA 0.234 4.704 4.470 -0.000 0.000 0.216 336 S C 0.833 175.296 174.600 -0.229 0.000 1.018 336 S CA -0.506 57.605 58.200 -0.149 0.000 0.911 336 S CB 0.024 63.180 63.200 -0.074 0.000 0.818 336 S HN 0.226 nan 8.310 nan 0.000 0.497 337 Q N 1.560 121.139 119.800 -0.368 0.000 2.193 337 Q HA 0.401 4.741 4.340 -0.000 0.000 0.246 337 Q C -2.074 173.787 176.000 -0.232 0.000 0.959 337 Q CA -2.274 53.323 55.803 -0.343 0.000 0.904 337 Q CB 0.889 29.302 28.738 -0.542 0.000 1.238 337 Q HN 0.127 nan 8.270 nan 0.000 0.469 338 P HA -0.049 nan 4.420 nan 0.000 0.231 338 P C 0.174 177.391 177.300 -0.138 0.000 1.168 338 P CA 0.926 63.945 63.100 -0.134 0.000 0.779 338 P CB 0.460 32.098 31.700 -0.104 0.000 0.844 339 N N -0.277 118.328 118.700 -0.159 0.000 2.480 339 N HA 0.049 4.789 4.740 -0.000 0.000 0.281 339 N C -0.641 174.753 175.510 -0.193 0.000 1.381 339 N CA -0.238 52.721 53.050 -0.152 0.000 0.903 339 N CB -0.450 37.971 38.487 -0.109 0.000 1.274 339 N HN -0.103 nan 8.380 nan 0.000 0.505 340 T N -1.796 112.618 114.554 -0.233 0.000 3.327 340 T HA 0.332 4.682 4.350 -0.000 0.000 0.373 340 T C -1.775 172.764 174.700 -0.267 0.000 1.589 340 T CA -1.259 60.686 62.100 -0.259 0.000 1.497 340 T CB 1.963 70.649 68.868 -0.304 0.000 1.032 340 T HN -0.126 nan 8.240 nan 0.000 0.640 341 P HA -0.023 nan 4.420 nan 0.000 0.216 341 P C 0.140 177.355 177.300 -0.142 0.000 1.150 341 P CA 1.088 64.006 63.100 -0.304 0.000 0.837 341 P CB -0.112 31.348 31.700 -0.400 0.000 0.786 342 F N -2.980 116.990 119.950 0.033 0.000 2.985 342 F HA 0.754 5.281 4.527 -0.000 0.000 0.322 342 F C -1.041 174.808 175.800 0.082 0.000 1.187 342 F CA -1.725 56.339 58.000 0.105 0.000 0.910 342 F CB 0.243 39.438 39.000 0.324 0.000 1.411 342 F HN -0.296 nan 8.300 nan 0.000 0.492 343 Q N 0.762 120.759 119.800 0.328 0.000 2.397 343 Q HA 0.413 4.753 4.340 -0.000 0.000 0.275 343 Q C -1.544 174.411 176.000 -0.076 0.000 1.090 343 Q CA -0.598 55.173 55.803 -0.053 0.000 0.809 343 Q CB 2.427 30.708 28.738 -0.762 0.000 1.362 343 Q HN 0.743 nan 8.270 nan 0.000 0.431 344 E N 2.425 122.520 120.200 -0.174 0.000 2.266 344 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 344 E C -1.652 174.852 176.600 -0.160 0.000 1.018 344 E CA -0.623 55.402 56.400 -0.626 0.000 0.840 344 E CB 0.825 30.232 29.700 -0.489 0.000 1.082 344 E HN 0.684 nan 8.360 nan 0.000 0.395 345 Y N 5.076 125.206 120.300 -0.283 0.000 2.326 345 Y HA 0.237 4.787 4.550 -0.000 0.000 0.329 345 Y C -1.159 174.603 175.900 -0.230 0.000 0.973 345 Y CA -1.097 56.974 58.100 -0.047 0.000 1.162 345 Y CB 1.197 39.743 38.460 0.142 0.000 1.147 345 Y HN 0.466 nan 8.280 nan 0.000 0.456 346 L N 6.793 127.712 121.223 -0.506 0.000 2.295 346 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 346 L C -0.138 176.647 176.870 -0.141 0.000 1.079 346 L CA -0.036 54.634 54.840 -0.284 0.000 0.830 346 L CB -0.149 41.672 42.059 -0.396 0.000 1.200 346 L HN 0.881 nan 8.230 nan 0.000 0.438 347 A N 5.407 128.279 122.820 0.087 0.000 2.537 347 A HA 0.043 4.363 4.320 -0.000 0.000 0.260 347 A C 0.950 178.785 177.584 0.418 0.000 1.082 347 A CA 0.022 52.187 52.037 0.214 0.000 0.765 347 A CB -0.469 18.584 19.000 0.088 0.000 1.019 347 A HN 0.830 nan 8.150 nan 0.000 0.507 348 N N 1.911 120.787 118.700 0.294 0.000 2.321 348 N HA 0.026 4.765 4.740 -0.000 0.000 0.242 348 N C -0.314 175.420 175.510 0.373 0.000 1.141 348 N CA 0.233 53.514 53.050 0.384 0.000 0.864 348 N CB 0.171 38.766 38.487 0.179 0.000 1.100 348 N HN 0.463 nan 8.380 nan 0.000 0.510 349 S N -0.285 115.550 115.700 0.225 0.000 2.554 349 S HA 0.403 4.873 4.470 -0.000 0.000 0.278 349 S C -1.749 172.772 174.600 -0.133 0.000 1.242 349 S CA -1.011 57.230 58.200 0.067 0.000 1.051 349 S CB 2.050 65.290 63.200 0.067 0.000 0.986 349 S HN -0.174 nan 8.310 nan 0.000 0.502 350 P HA -0.214 nan 4.420 nan 0.000 0.217 350 P C 0.691 177.951 177.300 -0.066 0.000 1.158 350 P CA 1.839 64.725 63.100 -0.358 0.000 0.887 350 P CB -0.084 31.544 31.700 -0.120 0.000 0.792 351 D N -3.018 117.376 120.400 -0.010 0.000 2.349 351 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 351 D C 1.226 177.481 176.300 -0.074 0.000 1.063 351 D CA 0.438 54.440 54.000 0.003 0.000 0.847 351 D CB -1.045 39.748 40.800 -0.012 0.000 0.933 351 D HN 0.205 nan 8.370 nan 0.000 0.513 352 G N 0.931 109.699 108.800 -0.054 0.000 2.179 352 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 352 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 352 G C 0.797 175.615 174.900 -0.136 0.000 1.010 352 G CA 0.596 45.591 45.100 -0.174 0.000 0.736 352 G HN 0.478 nan 8.290 nan 0.000 0.513 353 K N -0.241 120.118 120.400 -0.068 0.000 2.358 353 K HA 0.310 4.630 4.320 -0.000 0.000 0.197 353 K C 0.921 177.510 176.600 -0.018 0.000 1.025 353 K CA 0.776 57.030 56.287 -0.054 0.000 1.104 353 K CB 0.545 33.017 32.500 -0.047 0.000 0.855 353 K HN 0.637 nan 8.250 nan 0.000 0.531 354 S N -0.632 115.073 115.700 0.008 0.000 2.607 354 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 354 S C -0.560 174.087 174.600 0.078 0.000 1.148 354 S CA -1.075 57.146 58.200 0.034 0.000 0.833 354 S CB 1.705 64.919 63.200 0.023 0.000 1.130 354 S HN -0.050 nan 8.310 nan 0.000 0.470 355 V N 0.446 120.409 119.914 0.082 0.000 2.370 355 V HA 0.776 4.896 4.120 -0.000 0.000 0.279 355 V C -0.677 175.496 176.094 0.131 0.000 1.029 355 V CA -0.543 61.837 62.300 0.135 0.000 0.870 355 V CB 0.109 31.938 31.823 0.010 0.000 0.984 355 V HN 0.861 nan 8.190 nan 0.000 0.451 356 L N 4.468 125.821 121.223 0.217 0.000 2.301 356 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 356 L C -2.516 174.490 176.870 0.227 0.000 1.016 356 L CA -2.373 52.571 54.840 0.173 0.000 0.821 356 L CB 2.660 44.804 42.059 0.142 0.000 1.346 356 L HN 0.351 nan 8.230 nan 0.000 0.429 357 P HA -0.088 nan 4.420 nan 0.000 0.262 357 P C 0.894 178.244 177.300 0.084 0.000 1.182 357 P CA -0.009 63.194 63.100 0.172 0.000 0.761 357 P CB 0.551 32.353 31.700 0.171 0.000 0.795 358 V N 1.127 121.006 119.914 -0.059 0.000 2.407 358 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 358 V C 1.051 176.969 176.094 -0.293 0.000 1.055 358 V CA 1.806 63.911 62.300 -0.326 0.000 1.049 358 V CB -1.393 30.016 31.823 -0.689 0.000 0.662 358 V HN 0.282 nan 8.190 nan 0.000 0.455 359 F N 2.149 122.178 119.950 0.132 0.000 2.645 359 F HA 0.702 5.229 4.527 -0.000 0.000 0.300 359 F C 1.685 177.509 175.800 0.039 0.000 1.115 359 F CA -0.244 57.817 58.000 0.102 0.000 1.355 359 F CB -0.444 38.701 39.000 0.241 0.000 1.026 359 F HN 0.515 nan 8.300 nan 0.000 0.536 360 G N 1.623 110.527 108.800 0.173 0.000 2.564 360 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.273 360 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.273 360 G C 0.657 175.616 174.900 0.099 0.000 1.242 360 G CA 0.334 45.501 45.100 0.112 0.000 0.951 360 G HN 0.390 nan 8.290 nan 0.000 0.564 361 D N 0.377 120.803 120.400 0.043 0.000 2.319 361 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 361 D C 2.187 178.452 176.300 -0.057 0.000 1.094 361 D CA 0.635 54.647 54.000 0.020 0.000 0.856 361 D CB 0.274 41.082 40.800 0.013 0.000 0.915 361 D HN 0.456 nan 8.370 nan 0.000 0.517 362 L N -0.336 120.792 121.223 -0.157 0.000 2.083 362 L HA 0.133 4.472 4.340 -0.000 0.000 0.209 362 L C -0.069 176.482 176.870 -0.531 0.000 1.083 362 L CA 1.308 55.881 54.840 -0.445 0.000 0.752 362 L CB -0.317 41.297 42.059 -0.740 0.000 0.899 362 L HN -0.130 nan 8.230 nan 0.000 0.433 363 F N -1.463 118.533 119.950 0.076 0.000 2.575 363 F HA 0.349 4.876 4.527 -0.000 0.000 0.330 363 F C 1.246 177.100 175.800 0.089 0.000 1.056 363 F CA -0.505 57.547 58.000 0.087 0.000 0.964 363 F CB 0.859 39.949 39.000 0.151 0.000 1.258 363 F HN -0.135 nan 8.300 nan 0.000 0.484 364 I N -2.016 118.730 120.570 0.293 0.000 4.035 364 I HA 0.234 4.404 4.170 -0.000 0.000 0.321 364 I C 0.097 176.315 176.117 0.169 0.000 1.289 364 I CA 0.193 61.602 61.300 0.182 0.000 1.236 364 I CB 0.109 38.187 38.000 0.131 0.000 1.076 364 I HN 0.458 nan 8.210 nan 0.000 0.418 365 D N 0.879 121.396 120.400 0.195 0.000 2.696 365 D HA 0.107 4.747 4.640 -0.000 0.000 0.269 365 D C 0.148 176.540 176.300 0.153 0.000 1.319 365 D CA -0.373 53.715 54.000 0.148 0.000 0.826 365 D CB -0.299 40.577 40.800 0.126 0.000 1.086 365 D HN 0.412 nan 8.370 nan 0.000 0.481 366 E N 2.429 122.746 120.200 0.195 0.000 2.351 366 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 366 E C -1.908 174.793 176.600 0.169 0.000 1.031 366 E CA -1.502 55.019 56.400 0.202 0.000 0.911 366 E CB 0.747 30.610 29.700 0.272 0.000 0.986 366 E HN 0.094 nan 8.360 nan 0.000 0.446 367 P HA 0.133 nan 4.420 nan 0.000 0.276 367 P C -0.683 176.671 177.300 0.091 0.000 1.243 367 P CA 0.314 63.479 63.100 0.108 0.000 0.768 367 P CB 0.577 32.351 31.700 0.124 0.000 0.856 368 I N 5.985 126.521 120.570 -0.056 0.000 2.465 368 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 368 I C -1.879 173.963 176.117 -0.458 0.000 1.014 368 I CA -2.706 58.482 61.300 -0.187 0.000 1.093 368 I CB 2.859 40.799 38.000 -0.100 0.000 1.267 368 I HN 0.165 nan 8.210 nan 0.000 0.431 369 P HA 0.040 nan 4.420 nan 0.000 0.226 369 P C 0.920 177.733 177.300 -0.812 0.000 1.783 369 P CA -0.135 62.361 63.100 -1.005 0.000 0.980 369 P CB -0.378 30.320 31.700 -1.670 0.000 1.967 370 T N -1.475 112.737 114.554 -0.570 0.000 2.929 370 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 370 T C 1.223 175.637 174.700 -0.477 0.000 1.085 370 T CA 1.039 62.891 62.100 -0.414 0.000 1.125 370 T CB -0.407 68.294 68.868 -0.278 0.000 0.874 370 T HN 0.243 nan 8.240 nan 0.000 0.494 371 K N 0.512 120.537 120.400 -0.624 0.000 2.399 371 K HA 0.447 4.767 4.320 -0.000 0.000 0.204 371 K C 1.308 177.528 176.600 -0.633 0.000 1.023 371 K CA 0.190 56.145 56.287 -0.553 0.000 1.127 371 K CB 0.601 32.791 32.500 -0.518 0.000 0.856 371 K HN 0.435 nan 8.250 nan 0.000 0.514 372 G N 1.529 109.703 108.800 -1.044 0.000 2.176 372 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 372 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 372 G C -0.245 174.409 174.900 -0.411 0.000 0.979 372 G CA 0.747 45.165 45.100 -1.137 0.000 0.641 372 G HN 0.434 nan 8.290 nan 0.000 0.530 373 Y N -2.265 117.740 120.300 -0.492 0.000 2.689 373 Y HA 0.810 5.359 4.550 -0.000 0.000 0.333 373 Y C -0.916 174.811 175.900 -0.288 0.000 1.208 373 Y CA -1.950 56.027 58.100 -0.206 0.000 1.055 373 Y CB 0.921 39.358 38.460 -0.038 0.000 1.304 373 Y HN 0.257 nan 8.280 nan 0.000 0.455 374 L N 1.480 122.768 121.223 0.107 0.000 2.359 374 L HA 0.808 5.148 4.340 -0.000 0.000 0.256 374 L C -0.538 176.413 176.870 0.135 0.000 1.026 374 L CA -0.876 53.949 54.840 -0.024 0.000 0.828 374 L CB 2.978 44.971 42.059 -0.110 0.000 1.406 374 L HN 1.039 nan 8.230 nan 0.000 0.413 375 T N -4.580 110.000 114.554 0.043 0.000 2.910 375 T HA 0.272 4.622 4.350 -0.000 0.000 0.287 375 T C 0.941 175.595 174.700 -0.076 0.000 1.050 375 T CA 0.120 62.230 62.100 0.016 0.000 1.011 375 T CB 1.589 70.485 68.868 0.046 0.000 1.195 375 T HN 0.759 nan 8.240 nan 0.000 0.540 376 T N -0.964 113.519 114.554 -0.118 0.000 2.833 376 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 376 T C 2.330 176.998 174.700 -0.054 0.000 1.054 376 T CA 1.154 63.127 62.100 -0.211 0.000 1.135 376 T CB -1.053 67.723 68.868 -0.153 0.000 0.869 376 T HN 0.895 nan 8.240 nan 0.000 0.466 377 A N 2.413 125.234 122.820 0.001 0.000 1.978 377 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 377 A C 2.151 179.757 177.584 0.037 0.000 1.170 377 A CA 1.732 53.792 52.037 0.038 0.000 0.636 377 A CB -0.754 18.264 19.000 0.029 0.000 0.810 377 A HN 0.507 nan 8.150 nan 0.000 0.448 378 D N -0.204 120.198 120.400 0.005 0.000 2.264 378 D HA -0.046 4.593 4.640 -0.000 0.000 0.208 378 D C 1.443 177.774 176.300 0.051 0.000 0.966 378 D CA 0.826 54.833 54.000 0.011 0.000 0.864 378 D CB -0.091 40.690 40.800 -0.031 0.000 0.933 378 D HN 0.501 nan 8.370 nan 0.000 0.499 379 L N 0.386 121.627 121.223 0.030 0.000 2.640 379 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 379 L C 0.200 177.226 176.870 0.261 0.000 1.123 379 L CA -0.024 54.862 54.840 0.077 0.000 0.900 379 L CB 0.341 42.243 42.059 -0.261 0.000 1.146 379 L HN -0.324 nan 8.230 nan 0.000 0.484 380 D N 2.735 123.262 120.400 0.212 0.000 2.671 380 D HA 0.173 4.812 4.640 -0.000 0.000 0.228 380 D C 0.121 176.508 176.300 0.145 0.000 1.102 380 D CA 0.586 54.707 54.000 0.203 0.000 1.044 380 D CB 0.182 41.072 40.800 0.150 0.000 1.113 380 D HN 0.244 nan 8.370 nan 0.000 0.480 381 K N 0.608 121.110 120.400 0.169 0.000 2.482 381 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 381 K C -2.760 173.897 176.600 0.096 0.000 0.969 381 K CA -2.064 54.294 56.287 0.118 0.000 0.842 381 K CB 2.416 34.990 32.500 0.124 0.000 1.359 381 K HN -0.162 nan 8.250 nan 0.000 0.441 382 P HA -0.059 nan 4.420 nan 0.000 0.265 382 P C 0.468 177.740 177.300 -0.047 0.000 1.193 382 P CA 0.994 64.093 63.100 -0.001 0.000 0.765 382 P CB 0.503 32.199 31.700 -0.006 0.000 0.823 383 G N 2.480 111.212 108.800 -0.113 0.000 2.583 383 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.292 383 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.292 383 G C 0.394 175.055 174.900 -0.397 0.000 1.203 383 G CA 0.078 45.020 45.100 -0.263 0.000 0.987 383 G HN 0.415 nan 8.290 nan 0.000 0.554 384 F N 3.163 122.986 119.950 -0.211 0.000 2.773 384 F HA 0.414 4.941 4.527 -0.000 0.000 0.304 384 F C 2.240 177.962 175.800 -0.131 0.000 1.129 384 F CA 1.123 58.916 58.000 -0.346 0.000 1.378 384 F CB 0.145 39.005 39.000 -0.233 0.000 1.095 384 F HN 1.543 nan 8.300 nan 0.000 0.565 385 G N 1.058 109.897 108.800 0.066 0.000 2.187 385 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 385 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 385 G C 0.117 175.047 174.900 0.050 0.000 1.000 385 G CA 0.052 45.210 45.100 0.097 0.000 0.718 385 G HN 0.320 nan 8.290 nan 0.000 0.519 386 L N 0.830 122.026 121.223 -0.046 0.000 2.282 386 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 386 L C 0.214 177.174 176.870 0.150 0.000 1.033 386 L CA -0.577 54.161 54.840 -0.170 0.000 0.807 386 L CB 1.860 43.417 42.059 -0.837 0.000 1.209 386 L HN 0.059 nan 8.230 nan 0.000 0.423 387 T N 4.144 118.853 114.554 0.259 0.000 2.770 387 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 387 T C 0.164 175.133 174.700 0.448 0.000 0.988 387 T CA -0.480 61.849 62.100 0.381 0.000 0.957 387 T CB 0.889 69.899 68.868 0.237 0.000 0.930 387 T HN 0.435 nan 8.240 nan 0.000 0.443 388 I N 1.576 122.341 120.570 0.324 0.000 2.668 388 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 388 I C 0.582 176.728 176.117 0.047 0.000 1.168 388 I CA -0.520 60.833 61.300 0.089 0.000 1.424 388 I CB 0.329 38.177 38.000 -0.254 0.000 1.377 388 I HN 0.373 nan 8.210 nan 0.000 0.560 389 N N 9.265 127.968 118.700 0.006 0.000 2.438 389 N HA 0.117 4.857 4.740 -0.000 0.000 0.267 389 N C -1.256 174.230 175.510 -0.039 0.000 1.222 389 N CA -1.949 51.103 53.050 0.004 0.000 0.930 389 N CB 0.967 39.449 38.487 -0.010 0.000 1.083 389 N HN 0.511 nan 8.380 nan 0.000 0.476 390 P HA -0.161 nan 4.420 nan 0.000 0.218 390 P C 0.697 177.973 177.300 -0.040 0.000 1.146 390 P CA 1.067 64.148 63.100 -0.031 0.000 0.813 390 P CB 0.176 31.872 31.700 -0.007 0.000 0.778 391 A N 0.147 122.950 122.820 -0.028 0.000 2.067 391 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 391 A C 2.311 179.867 177.584 -0.047 0.000 1.158 391 A CA 1.518 53.539 52.037 -0.028 0.000 0.661 391 A CB -1.081 17.911 19.000 -0.013 0.000 0.801 391 A HN 0.266 nan 8.150 nan 0.000 0.452 392 A N -1.212 121.565 122.820 -0.072 0.000 2.195 392 A HA 0.131 4.450 4.320 -0.000 0.000 0.210 392 A C 1.947 179.453 177.584 -0.130 0.000 1.165 392 A CA 0.144 52.120 52.037 -0.102 0.000 0.806 392 A CB -0.259 18.656 19.000 -0.142 0.000 0.847 392 A HN 0.271 nan 8.150 nan 0.000 0.482 393 R N 0.163 120.584 120.500 -0.131 0.000 2.170 393 R HA -0.140 4.199 4.340 -0.000 0.000 0.242 393 R C 2.137 178.361 176.300 -0.126 0.000 1.145 393 R CA 1.365 57.367 56.100 -0.163 0.000 0.984 393 R CB -0.817 29.405 30.300 -0.130 0.000 0.869 393 R HN 0.534 nan 8.270 nan 0.000 0.455 394 A N 0.891 123.663 122.820 -0.079 0.000 1.968 394 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 394 A C 1.818 179.378 177.584 -0.040 0.000 1.169 394 A CA 1.022 53.031 52.037 -0.048 0.000 0.638 394 A CB -0.108 18.872 19.000 -0.032 0.000 0.812 394 A HN 0.212 nan 8.150 nan 0.000 0.446 395 K N -0.311 120.057 120.400 -0.053 0.000 2.459 395 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 395 K C -0.361 176.225 176.600 -0.023 0.000 1.030 395 K CA 0.026 56.292 56.287 -0.034 0.000 1.026 395 K CB -0.104 32.372 32.500 -0.040 0.000 0.809 395 K HN 0.397 nan 8.250 nan 0.000 0.504 396 L N 2.707 123.890 121.223 -0.067 0.000 2.342 396 L HA 0.222 4.562 4.340 -0.000 0.000 0.285 396 L C -0.059 176.886 176.870 0.125 0.000 1.095 396 L CA -0.218 54.588 54.840 -0.055 0.000 0.843 396 L CB 0.115 41.942 42.059 -0.386 0.000 1.201 396 L HN 0.007 nan 8.230 nan 0.000 0.445 397 I N 5.833 126.543 120.570 0.234 0.000 2.301 397 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 397 I C -1.995 174.366 176.117 0.407 0.000 1.046 397 I CA -2.012 59.445 61.300 0.262 0.000 1.282 397 I CB 0.983 39.080 38.000 0.161 0.000 1.409 397 I HN 0.274 nan 8.210 nan 0.000 0.484 398 P HA -0.038 nan 4.420 nan 0.000 0.265 398 P C 0.572 177.984 177.300 0.185 0.000 1.187 398 P CA 0.114 63.340 63.100 0.211 0.000 0.766 398 P CB 0.574 32.386 31.700 0.186 0.000 0.820 399 S N 0.307 116.027 115.700 0.034 0.000 2.603 399 S HA -0.066 4.403 4.470 -0.000 0.000 0.220 399 S C 1.000 175.485 174.600 -0.190 0.000 0.967 399 S CA 0.442 58.620 58.200 -0.036 0.000 0.920 399 S CB -0.820 62.387 63.200 0.012 0.000 0.773 399 S HN 0.286 nan 8.310 nan 0.000 0.529 400 D N 2.325 122.728 120.400 0.005 0.000 2.149 400 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 400 D C 1.617 177.909 176.300 -0.014 0.000 1.001 400 D CA 1.947 55.987 54.000 0.068 0.000 0.849 400 D CB -0.753 40.100 40.800 0.088 0.000 0.939 400 D HN 0.862 nan 8.370 nan 0.000 0.449 401 Y N 0.198 120.465 120.300 -0.056 0.000 2.315 401 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 401 Y C 1.759 177.580 175.900 -0.132 0.000 1.154 401 Y CA 0.712 58.775 58.100 -0.061 0.000 1.229 401 Y CB -0.799 37.635 38.460 -0.042 0.000 0.980 401 Y HN -0.007 nan 8.280 nan 0.000 0.540 402 L N -0.988 119.599 121.223 -1.061 0.000 2.376 402 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 402 L C 0.856 177.348 176.870 -0.631 0.000 1.133 402 L CA 0.741 55.004 54.840 -0.962 0.000 0.816 402 L CB -0.389 40.971 42.059 -1.164 0.000 0.933 402 L HN 0.240 nan 8.230 nan 0.000 0.449 403 F N -0.957 118.949 119.950 -0.074 0.000 2.678 403 F HA 0.160 4.687 4.527 -0.000 0.000 0.305 403 F C 0.947 176.740 175.800 -0.011 0.000 1.090 403 F CA -0.542 57.439 58.000 -0.033 0.000 1.272 403 F CB -0.144 38.779 39.000 -0.129 0.000 1.060 403 F HN -0.196 nan 8.300 nan 0.000 0.576 404 K N 1.833 122.294 120.400 0.101 0.000 2.307 404 K HA 0.219 4.539 4.320 -0.000 0.000 0.240 404 K C -0.085 176.557 176.600 0.070 0.000 1.214 404 K CA -0.250 56.088 56.287 0.086 0.000 1.149 404 K CB 0.712 33.260 32.500 0.080 0.000 1.668 404 K HN -0.003 nan 8.250 nan 0.000 0.314 405 V N 3.316 123.277 119.914 0.079 0.000 2.555 405 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 405 V C -1.971 174.148 176.094 0.041 0.000 1.044 405 V CA -1.744 60.593 62.300 0.062 0.000 1.026 405 V CB 0.385 32.254 31.823 0.077 0.000 0.981 405 V HN 0.497 nan 8.190 nan 0.000 0.480 406 P HA 0.137 nan 4.420 nan 0.000 0.267 406 P C -0.196 177.114 177.300 0.016 0.000 1.201 406 P CA -0.035 63.077 63.100 0.020 0.000 0.775 406 P CB 0.354 32.063 31.700 0.014 0.000 0.854 407 E N 0.000 120.207 120.200 0.012 0.000 2.725 407 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 407 E CA 0.000 56.405 56.400 0.008 0.000 0.976 407 E CB 0.000 29.704 29.700 0.007 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440