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 1nvm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNQKLKVAII GSGNIGTDLM IKVLRNAKYL EMGAMVGIDA ASDGLARAQR DATA SEQUENCE MGVTTTYAGV EGLIKLPEFA DIDFVFDATS ASAHVQNEAL LRQAKPGIRL DATA SEQUENCE IDLTPAAIGP YCVPVVNLEE HLGKLNVNMV TCGGQATIPM VAAVSRVAKV DATA SEQUENCE HYAEIVASIS SKSAGPGTRA NIDEFTETTS KAIEVIGGAA KGKAIIIMNP DATA SEQUENCE AEPPLIMRDT VYVLSAAADQ AAVAASVAEM VQAVQAYVPG YRLKQQVQFD DATA SEQUENCE VIPESAPLNI PGLGRFSGLK TSVFLEVEGA AHYLPAYAGN LDIMTSAALA DATA SEQUENCE TAERMAQSML NA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 N N 0.070 118.735 118.700 -0.060 0.000 2.135 2 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 2 N C -0.100 175.398 175.510 -0.020 0.000 1.027 2 N CA 1.211 54.240 53.050 -0.035 0.000 0.849 2 N CB 0.251 38.725 38.487 -0.021 0.000 1.002 2 N HN 0.576 nan 8.380 nan 0.000 0.425 3 Q N 1.495 121.291 119.800 -0.005 0.000 2.389 3 Q HA 0.196 4.536 4.340 -0.000 0.000 0.244 3 Q C -0.933 175.086 176.000 0.032 0.000 1.056 3 Q CA 0.265 56.078 55.803 0.017 0.000 0.908 3 Q CB 1.087 29.843 28.738 0.031 0.000 1.273 3 Q HN 0.145 nan 8.270 nan 0.000 0.471 4 K N 2.112 122.528 120.400 0.027 0.000 2.208 4 K HA 0.509 4.829 4.320 -0.000 0.000 0.247 4 K C -0.633 176.010 176.600 0.072 0.000 0.953 4 K CA -0.739 55.577 56.287 0.047 0.000 0.837 4 K CB 1.633 34.141 32.500 0.013 0.000 1.131 4 K HN 0.356 nan 8.250 nan 0.000 0.431 5 L N 2.185 123.474 121.223 0.110 0.000 2.357 5 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 5 L C 0.157 177.105 176.870 0.130 0.000 1.080 5 L CA -0.624 54.300 54.840 0.140 0.000 0.803 5 L CB 0.764 42.975 42.059 0.254 0.000 1.174 5 L HN 0.395 nan 8.230 nan 0.000 0.443 6 K N 1.628 122.099 120.400 0.120 0.000 2.118 6 K HA 0.580 4.900 4.320 -0.000 0.000 0.267 6 K C -0.682 176.015 176.600 0.162 0.000 0.991 6 K CA -0.590 55.762 56.287 0.108 0.000 0.916 6 K CB 2.101 34.641 32.500 0.066 0.000 1.041 6 K HN 0.438 nan 8.250 nan 0.000 0.455 7 V N -1.907 118.104 119.914 0.160 0.000 3.001 7 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 7 V C -0.926 175.286 176.094 0.196 0.000 1.099 7 V CA -0.929 61.499 62.300 0.213 0.000 0.989 7 V CB 1.702 33.708 31.823 0.305 0.000 1.040 7 V HN 0.852 nan 8.190 nan 0.000 0.434 8 A N 3.372 126.323 122.820 0.219 0.000 2.380 8 A HA 0.943 5.263 4.320 -0.000 0.000 0.315 8 A C -0.836 176.908 177.584 0.267 0.000 1.101 8 A CA -0.825 51.335 52.037 0.205 0.000 0.771 8 A CB 1.410 20.526 19.000 0.194 0.000 1.287 8 A HN 0.961 nan 8.150 nan 0.000 0.436 9 I N 2.347 123.040 120.570 0.204 0.000 2.436 9 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 9 I C -0.627 175.570 176.117 0.132 0.000 1.010 9 I CA -0.452 60.968 61.300 0.200 0.000 1.098 9 I CB 1.750 39.818 38.000 0.113 0.000 1.266 9 I HN 0.625 nan 8.210 nan 0.000 0.434 10 I N 3.170 123.823 120.570 0.139 0.000 2.330 10 I HA 0.897 5.067 4.170 -0.000 0.000 0.289 10 I C 0.209 176.378 176.117 0.086 0.000 1.001 10 I CA -0.487 60.874 61.300 0.101 0.000 1.193 10 I CB 1.310 39.369 38.000 0.097 0.000 1.345 10 I HN 0.759 nan 8.210 nan 0.000 0.461 11 G N 3.794 112.631 108.800 0.062 0.000 3.152 11 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.666 11 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.666 11 G C -0.156 174.758 174.900 0.023 0.000 1.205 11 G CA -0.239 44.890 45.100 0.049 0.000 1.178 11 G HN 1.048 nan 8.290 nan 0.000 0.510 12 S N 1.052 116.762 115.700 0.017 0.000 2.526 12 S HA 0.622 5.092 4.470 -0.000 0.000 0.247 12 S C 1.269 175.853 174.600 -0.027 0.000 1.076 12 S CA 0.590 58.780 58.200 -0.017 0.000 1.105 12 S CB 0.914 64.116 63.200 0.003 0.000 0.793 12 S HN 1.632 nan 8.310 nan 0.000 0.458 13 G N 1.923 110.719 108.800 -0.007 0.000 2.849 13 G HA2 0.292 4.252 3.960 -0.000 0.000 0.174 13 G HA3 0.292 4.252 3.960 -0.000 0.000 0.174 13 G C 0.701 175.628 174.900 0.045 0.000 1.370 13 G CA -0.591 44.533 45.100 0.040 0.000 1.040 13 G HN 0.311 nan 8.290 nan 0.000 0.582 14 N N -0.221 118.557 118.700 0.129 0.000 2.058 14 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 14 N C 2.178 177.747 175.510 0.098 0.000 1.037 14 N CA 0.788 53.961 53.050 0.206 0.000 0.848 14 N CB -0.188 38.400 38.487 0.167 0.000 1.021 14 N HN 0.251 nan 8.380 nan 0.000 0.422 15 I N 0.723 121.322 120.570 0.048 0.000 2.202 15 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 15 I C 2.367 178.456 176.117 -0.046 0.000 1.091 15 I CA 1.089 62.396 61.300 0.012 0.000 1.368 15 I CB -1.533 36.481 38.000 0.023 0.000 1.058 15 I HN 0.117 nan 8.210 nan 0.000 0.410 16 G N 0.328 109.096 108.800 -0.052 0.000 2.418 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 16 G C 1.646 176.450 174.900 -0.160 0.000 1.158 16 G CA 1.394 46.446 45.100 -0.080 0.000 0.771 16 G HN 0.342 nan 8.290 nan 0.000 0.545 17 T N 0.240 114.632 114.554 -0.270 0.000 2.812 17 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 17 T C 1.954 176.426 174.700 -0.381 0.000 1.042 17 T CA 1.399 63.214 62.100 -0.475 0.000 1.140 17 T CB -0.222 68.007 68.868 -1.065 0.000 0.870 17 T HN 0.409 nan 8.240 nan 0.000 0.445 18 D N 0.732 120.995 120.400 -0.228 0.000 2.117 18 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 18 D C 1.971 178.229 176.300 -0.071 0.000 0.987 18 D CA 0.584 54.565 54.000 -0.032 0.000 0.829 18 D CB -0.221 40.617 40.800 0.063 0.000 0.961 18 D HN 0.159 nan 8.370 nan 0.000 0.460 19 L N 0.150 121.294 121.223 -0.131 0.000 2.093 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 19 L C 2.157 178.895 176.870 -0.219 0.000 1.085 19 L CA 1.578 56.296 54.840 -0.203 0.000 0.755 19 L CB -0.617 41.268 42.059 -0.291 0.000 0.904 19 L HN 0.229 nan 8.230 nan 0.000 0.435 20 M N -0.969 118.520 119.600 -0.186 0.000 2.117 20 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 20 M C 2.224 178.437 176.300 -0.144 0.000 1.065 20 M CA 2.048 57.257 55.300 -0.150 0.000 1.114 20 M CB -0.213 32.310 32.600 -0.128 0.000 1.361 20 M HN 0.351 nan 8.290 nan 0.000 0.408 21 I N 0.337 120.815 120.570 -0.152 0.000 2.226 21 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 21 I C 2.233 178.201 176.117 -0.248 0.000 1.100 21 I CA 1.401 62.590 61.300 -0.185 0.000 1.374 21 I CB -0.398 37.501 38.000 -0.168 0.000 1.057 21 I HN 0.287 nan 8.210 nan 0.000 0.413 22 K N 0.224 120.505 120.400 -0.199 0.000 2.097 22 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 22 K C 2.091 178.611 176.600 -0.133 0.000 1.050 22 K CA 1.092 57.284 56.287 -0.159 0.000 0.938 22 K CB -0.151 32.310 32.500 -0.065 0.000 0.718 22 K HN 0.133 nan 8.250 nan 0.000 0.442 23 V N 1.834 121.663 119.914 -0.141 0.000 2.270 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 23 V C 2.216 178.261 176.094 -0.083 0.000 1.043 23 V CA 1.582 63.819 62.300 -0.105 0.000 1.014 23 V CB -0.391 31.374 31.823 -0.097 0.000 0.645 23 V HN 0.263 nan 8.190 nan 0.000 0.447 24 L N -0.539 120.627 121.223 -0.094 0.000 1.990 24 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 24 L C 2.790 179.609 176.870 -0.085 0.000 1.072 24 L CA 2.014 56.806 54.840 -0.080 0.000 0.755 24 L CB -0.565 41.444 42.059 -0.084 0.000 0.889 24 L HN 0.245 nan 8.230 nan 0.000 0.432 25 R N -0.492 119.936 120.500 -0.119 0.000 2.093 25 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 25 R C 1.442 177.696 176.300 -0.077 0.000 1.101 25 R CA 1.562 57.596 56.100 -0.110 0.000 0.979 25 R CB -0.138 30.056 30.300 -0.178 0.000 0.877 25 R HN 0.486 nan 8.270 nan 0.000 0.441 26 N N -0.567 118.090 118.700 -0.070 0.000 2.193 26 N HA 0.169 4.909 4.740 -0.000 0.000 0.210 26 N C -0.643 174.849 175.510 -0.031 0.000 1.215 26 N CA -0.285 52.742 53.050 -0.037 0.000 0.901 26 N CB 1.081 39.563 38.487 -0.009 0.000 1.060 26 N HN 0.050 nan 8.380 nan 0.000 0.508 27 A N 1.151 123.947 122.820 -0.039 0.000 2.477 27 A HA 0.155 4.475 4.320 -0.000 0.000 0.246 27 A C 0.831 178.374 177.584 -0.068 0.000 1.078 27 A CA 0.238 52.260 52.037 -0.025 0.000 0.770 27 A CB 0.514 19.502 19.000 -0.020 0.000 1.011 27 A HN 0.191 nan 8.150 nan 0.000 0.494 28 K N 0.847 121.185 120.400 -0.104 0.000 2.335 28 K HA 0.109 4.429 4.320 -0.000 0.000 0.195 28 K C 0.105 176.385 176.600 -0.533 0.000 1.058 28 K CA 0.916 56.997 56.287 -0.343 0.000 0.988 28 K CB 0.239 32.438 32.500 -0.503 0.000 0.880 28 K HN 0.824 nan 8.250 nan 0.000 0.513 29 Y N 0.157 120.443 120.300 -0.023 0.000 2.445 29 Y HA 0.313 4.863 4.550 -0.000 0.000 0.247 29 Y C 0.365 176.244 175.900 -0.036 0.000 1.129 29 Y CA -0.302 57.785 58.100 -0.022 0.000 1.251 29 Y CB 0.716 39.162 38.460 -0.023 0.000 1.176 29 Y HN -0.200 nan 8.280 nan 0.000 0.522 30 L N 0.964 122.218 121.223 0.051 0.000 2.354 30 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 30 L C -0.693 176.186 176.870 0.013 0.000 1.008 30 L CA -0.996 53.853 54.840 0.016 0.000 0.819 30 L CB 2.692 44.730 42.059 -0.034 0.000 1.339 30 L HN 0.043 nan 8.230 nan 0.000 0.420 31 E N 1.588 121.808 120.200 0.033 0.000 2.383 31 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 31 E C -1.375 175.253 176.600 0.047 0.000 0.918 31 E CA -1.055 55.359 56.400 0.024 0.000 0.764 31 E CB 1.868 31.576 29.700 0.014 0.000 1.252 31 E HN 0.256 nan 8.360 nan 0.000 0.449 32 M N 2.172 121.792 119.600 0.033 0.000 2.269 32 M HA 0.141 4.621 4.480 -0.000 0.000 0.350 32 M C 0.870 177.204 176.300 0.055 0.000 1.429 32 M CA 0.595 55.924 55.300 0.048 0.000 1.063 32 M CB 0.503 33.117 32.600 0.023 0.000 1.841 32 M HN 0.975 nan 8.290 nan 0.000 0.455 33 G N 2.419 111.266 108.800 0.078 0.000 2.662 33 G HA2 0.508 4.468 3.960 -0.000 0.000 0.207 33 G HA3 0.508 4.468 3.960 -0.000 0.000 0.207 33 G C -0.066 174.881 174.900 0.079 0.000 1.154 33 G CA 0.620 45.767 45.100 0.077 0.000 0.837 33 G HN 0.822 nan 8.290 nan 0.000 0.580 34 A N -0.809 122.067 122.820 0.093 0.000 2.604 34 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 34 A C -1.304 176.327 177.584 0.079 0.000 1.067 34 A CA -0.542 51.544 52.037 0.081 0.000 0.683 34 A CB 1.377 20.432 19.000 0.091 0.000 1.281 34 A HN 0.443 nan 8.150 nan 0.000 0.407 35 M N 2.104 121.739 119.600 0.058 0.000 2.227 35 M HA 0.696 5.176 4.480 -0.000 0.000 0.335 35 M C -1.889 174.443 176.300 0.053 0.000 1.053 35 M CA -0.413 54.916 55.300 0.049 0.000 0.973 35 M CB 1.546 34.159 32.600 0.022 0.000 1.623 35 M HN 0.424 nan 8.290 nan 0.000 0.434 36 V N 5.022 124.970 119.914 0.057 0.000 2.409 36 V HA 0.904 5.024 4.120 -0.000 0.000 0.291 36 V C 0.296 176.424 176.094 0.057 0.000 1.020 36 V CA -0.407 61.924 62.300 0.052 0.000 0.848 36 V CB 1.030 32.882 31.823 0.049 0.000 0.990 36 V HN 1.032 nan 8.190 nan 0.000 0.430 37 G N 3.008 111.851 108.800 0.072 0.000 3.015 37 G HA2 0.699 4.659 3.960 -0.000 0.000 0.281 37 G HA3 0.699 4.659 3.960 -0.000 0.000 0.281 37 G C -0.350 174.611 174.900 0.102 0.000 1.386 37 G CA -0.427 44.722 45.100 0.080 0.000 0.959 37 G HN 0.775 nan 8.290 nan 0.000 0.522 38 I N -2.985 117.646 120.570 0.101 0.000 4.338 38 I HA 0.384 4.554 4.170 -0.000 0.000 0.329 38 I C -0.377 175.812 176.117 0.121 0.000 1.378 38 I CA -0.443 60.924 61.300 0.112 0.000 1.170 38 I CB 1.322 39.364 38.000 0.071 0.000 1.206 38 I HN 0.188 nan 8.210 nan 0.000 0.432 39 D N 1.588 122.044 120.400 0.093 0.000 2.462 39 D HA 0.609 5.249 4.640 -0.000 0.000 0.245 39 D C 1.206 177.484 176.300 -0.036 0.000 1.122 39 D CA -0.101 53.917 54.000 0.030 0.000 0.864 39 D CB 2.128 42.940 40.800 0.020 0.000 1.098 39 D HN 0.132 nan 8.370 nan 0.000 0.541 40 A N 3.376 126.064 122.820 -0.220 0.000 2.024 40 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 40 A C 1.830 179.270 177.584 -0.239 0.000 1.164 40 A CA 1.716 53.457 52.037 -0.493 0.000 0.643 40 A CB -0.274 18.120 19.000 -1.009 0.000 0.806 40 A HN 0.601 nan 8.150 nan 0.000 0.451 41 A N -0.713 122.023 122.820 -0.140 0.000 2.275 41 A HA 0.386 4.705 4.320 -0.000 0.000 0.212 41 A C 1.259 178.827 177.584 -0.028 0.000 1.201 41 A CA 0.633 52.625 52.037 -0.075 0.000 0.843 41 A CB -0.531 18.434 19.000 -0.058 0.000 0.873 41 A HN 0.450 nan 8.150 nan 0.000 0.492 42 S N 0.043 115.734 115.700 -0.016 0.000 2.552 42 S HA -0.018 4.452 4.470 -0.000 0.000 0.289 42 S C 0.979 175.599 174.600 0.033 0.000 1.304 42 S CA 0.414 58.626 58.200 0.019 0.000 1.063 42 S CB 0.456 63.672 63.200 0.027 0.000 0.848 42 S HN 0.521 nan 8.310 nan 0.000 0.499 43 D N 3.910 124.349 120.400 0.065 0.000 2.144 43 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 43 D C 1.939 178.294 176.300 0.092 0.000 0.984 43 D CA 1.722 55.782 54.000 0.099 0.000 0.834 43 D CB -0.558 40.342 40.800 0.167 0.000 0.955 43 D HN 0.708 nan 8.370 nan 0.000 0.465 44 G N 0.146 108.975 108.800 0.048 0.000 2.422 44 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 44 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 44 G C 1.660 176.543 174.900 -0.029 0.000 1.146 44 G CA 0.533 45.597 45.100 -0.060 0.000 0.769 44 G HN 0.321 nan 8.290 nan 0.000 0.547 45 L N 0.468 121.695 121.223 0.008 0.000 2.056 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 45 L C 3.408 180.292 176.870 0.022 0.000 1.078 45 L CA 0.896 55.750 54.840 0.023 0.000 0.749 45 L CB -0.484 41.602 42.059 0.046 0.000 0.901 45 L HN 0.306 nan 8.230 nan 0.000 0.433 46 A N 0.372 123.206 122.820 0.023 0.000 1.902 46 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 46 A C 2.358 179.958 177.584 0.028 0.000 1.181 46 A CA 1.916 53.968 52.037 0.025 0.000 0.623 46 A CB -0.493 18.524 19.000 0.028 0.000 0.818 46 A HN 0.270 nan 8.150 nan 0.000 0.443 47 R N 0.187 120.706 120.500 0.032 0.000 2.096 47 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 47 R C 2.129 178.430 176.300 0.001 0.000 1.127 47 R CA 1.900 58.017 56.100 0.028 0.000 0.968 47 R CB -0.918 29.402 30.300 0.035 0.000 0.861 47 R HN 0.407 nan 8.270 nan 0.000 0.440 48 A N 0.172 122.986 122.820 -0.010 0.000 1.902 48 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 48 A C 2.091 179.679 177.584 0.007 0.000 1.181 48 A CA 1.618 53.649 52.037 -0.009 0.000 0.623 48 A CB -0.503 18.494 19.000 -0.006 0.000 0.818 48 A HN 0.531 nan 8.150 nan 0.000 0.443 49 Q N -0.709 119.101 119.800 0.016 0.000 2.084 49 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 49 Q C 2.301 178.311 176.000 0.016 0.000 0.978 49 Q CA 1.502 57.317 55.803 0.021 0.000 0.844 49 Q CB -0.177 28.577 28.738 0.026 0.000 0.898 49 Q HN 0.595 nan 8.270 nan 0.000 0.426 50 R N -0.015 120.494 120.500 0.015 0.000 2.148 50 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 50 R C 1.630 177.935 176.300 0.009 0.000 1.103 50 R CA 0.979 57.087 56.100 0.014 0.000 0.983 50 R CB -0.016 30.294 30.300 0.018 0.000 0.874 50 R HN 0.326 nan 8.270 nan 0.000 0.451 51 M N -0.560 119.042 119.600 0.004 0.000 2.505 51 M HA 0.195 4.674 4.480 -0.000 0.000 0.230 51 M C 0.723 177.022 176.300 -0.002 0.000 1.153 51 M CA 0.386 55.684 55.300 -0.003 0.000 0.997 51 M CB 1.097 33.690 32.600 -0.013 0.000 1.606 51 M HN 0.376 nan 8.290 nan 0.000 0.481 52 G N 0.918 109.721 108.800 0.005 0.000 2.159 52 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 52 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 52 G C 0.058 174.964 174.900 0.011 0.000 0.977 52 G CA -0.155 44.950 45.100 0.008 0.000 0.652 52 G HN 0.350 nan 8.290 nan 0.000 0.531 53 V N 1.703 121.624 119.914 0.011 0.000 2.583 53 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 53 V C 1.267 177.376 176.094 0.026 0.000 1.051 53 V CA 0.168 62.478 62.300 0.016 0.000 1.010 53 V CB 1.353 33.181 31.823 0.010 0.000 0.988 53 V HN 0.322 nan 8.190 nan 0.000 0.478 54 T N 4.523 119.096 114.554 0.032 0.000 2.928 54 T HA 0.324 4.674 4.350 -0.000 0.000 0.305 54 T C 0.405 175.131 174.700 0.042 0.000 1.035 54 T CA 0.152 62.275 62.100 0.037 0.000 1.145 54 T CB 0.319 69.211 68.868 0.040 0.000 0.963 54 T HN 1.038 nan 8.240 nan 0.000 0.545 55 T N -0.458 114.124 114.554 0.047 0.000 2.916 55 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 55 T C -0.506 174.225 174.700 0.051 0.000 1.064 55 T CA -0.903 61.232 62.100 0.058 0.000 1.011 55 T CB 2.290 71.205 68.868 0.078 0.000 1.152 55 T HN 0.540 nan 8.240 nan 0.000 0.510 56 T N 0.593 115.177 114.554 0.050 0.000 2.982 56 T HA 0.499 4.849 4.350 -0.000 0.000 0.321 56 T C -1.277 173.450 174.700 0.045 0.000 1.229 56 T CA -0.733 61.354 62.100 -0.022 0.000 1.044 56 T CB 1.031 69.850 68.868 -0.081 0.000 1.184 56 T HN 0.827 nan 8.240 nan 0.000 0.477 57 Y N 1.978 122.279 120.300 0.003 0.000 2.681 57 Y HA 0.740 5.290 4.550 -0.000 0.000 0.267 57 Y C 0.865 176.764 175.900 -0.001 0.000 1.166 57 Y CA -0.552 57.550 58.100 0.004 0.000 1.209 57 Y CB -0.121 38.343 38.460 0.006 0.000 1.161 57 Y HN 0.562 nan 8.280 nan 0.000 0.534 58 A N 0.780 123.489 122.820 -0.185 0.000 2.708 58 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 58 A C 1.417 178.956 177.584 -0.074 0.000 1.303 58 A CA 0.112 52.061 52.037 -0.146 0.000 0.949 58 A CB -1.091 17.777 19.000 -0.220 0.000 1.121 58 A HN 0.910 nan 8.150 nan 0.000 0.542 59 G N -0.922 107.862 108.800 -0.027 0.000 2.633 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 59 G C 1.130 176.003 174.900 -0.046 0.000 1.310 59 G CA 0.219 45.308 45.100 -0.018 0.000 0.914 59 G HN 1.130 nan 8.290 nan 0.000 0.569 60 V N 0.453 120.340 119.914 -0.046 0.000 2.626 60 V HA -0.037 4.082 4.120 -0.000 0.000 0.252 60 V C 2.529 178.542 176.094 -0.136 0.000 1.067 60 V CA 3.075 65.328 62.300 -0.078 0.000 1.081 60 V CB -0.501 31.289 31.823 -0.055 0.000 0.686 60 V HN 0.708 nan 8.190 nan 0.000 0.468 61 E N 0.009 120.140 120.200 -0.115 0.000 2.150 61 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 61 E C 2.132 178.642 176.600 -0.151 0.000 0.985 61 E CA 1.070 57.389 56.400 -0.134 0.000 0.814 61 E CB -0.402 29.241 29.700 -0.095 0.000 0.752 61 E HN 0.710 nan 8.360 nan 0.000 0.466 62 G N 1.628 110.349 108.800 -0.131 0.000 2.408 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 62 G C 1.597 176.413 174.900 -0.141 0.000 1.150 62 G CA 0.377 45.397 45.100 -0.134 0.000 0.776 62 G HN 0.163 nan 8.290 nan 0.000 0.542 63 L N 0.743 121.876 121.223 -0.151 0.000 2.056 63 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 63 L C 2.554 179.213 176.870 -0.353 0.000 1.078 63 L CA 1.354 56.103 54.840 -0.153 0.000 0.749 63 L CB -0.381 41.620 42.059 -0.098 0.000 0.901 63 L HN 0.236 nan 8.230 nan 0.000 0.433 64 I N -0.558 119.664 120.570 -0.581 0.000 2.454 64 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 64 I C 2.028 177.890 176.117 -0.425 0.000 1.156 64 I CA 1.224 61.950 61.300 -0.956 0.000 1.433 64 I CB -0.294 37.298 38.000 -0.679 0.000 1.082 64 I HN 0.268 nan 8.210 nan 0.000 0.432 65 K N 0.354 120.620 120.400 -0.223 0.000 2.426 65 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 65 K C 0.571 177.151 176.600 -0.034 0.000 1.028 65 K CA 0.031 56.260 56.287 -0.096 0.000 1.047 65 K CB 0.235 32.683 32.500 -0.087 0.000 0.821 65 K HN 0.231 nan 8.250 nan 0.000 0.513 66 L N 1.576 122.791 121.223 -0.014 0.000 2.473 66 L HA 0.014 4.353 4.340 -0.000 0.000 0.268 66 L C -1.422 175.496 176.870 0.081 0.000 1.215 66 L CA -1.350 53.510 54.840 0.034 0.000 0.823 66 L CB 0.235 42.325 42.059 0.052 0.000 1.099 66 L HN -0.120 nan 8.230 nan 0.000 0.483 67 P HA -0.145 nan 4.420 nan 0.000 0.216 67 P C 0.925 178.272 177.300 0.079 0.000 1.153 67 P CA 1.016 64.153 63.100 0.061 0.000 0.848 67 P CB 0.223 31.945 31.700 0.038 0.000 0.787 68 E N -1.526 118.724 120.200 0.083 0.000 2.267 68 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 68 E C 1.584 178.254 176.600 0.116 0.000 0.998 68 E CA 0.635 57.085 56.400 0.083 0.000 0.830 68 E CB -1.085 28.665 29.700 0.082 0.000 0.751 68 E HN 0.223 nan 8.360 nan 0.000 0.491 69 F N 1.039 120.992 119.950 0.005 0.000 2.202 69 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 69 F C 2.103 177.902 175.800 -0.001 0.000 1.082 69 F CA 1.174 59.176 58.000 0.002 0.000 1.313 69 F CB -0.434 38.563 39.000 -0.005 0.000 1.024 69 F HN 0.041 nan 8.300 nan 0.000 0.495 70 A N -0.429 122.383 122.820 -0.012 0.000 1.986 70 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 70 A C 1.564 179.049 177.584 -0.164 0.000 1.171 70 A CA 2.090 54.064 52.037 -0.105 0.000 0.640 70 A CB -0.748 18.243 19.000 -0.015 0.000 0.811 70 A HN 0.424 nan 8.150 nan 0.000 0.451 71 D N -0.937 119.394 120.400 -0.115 0.000 2.388 71 D HA 0.264 4.903 4.640 -0.000 0.000 0.221 71 D C -0.163 176.075 176.300 -0.103 0.000 1.133 71 D CA 0.060 54.006 54.000 -0.090 0.000 0.831 71 D CB 0.131 40.914 40.800 -0.029 0.000 0.962 71 D HN 0.412 nan 8.370 nan 0.000 0.502 72 I N 1.147 121.593 120.570 -0.207 0.000 2.315 72 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 72 I C 0.776 176.765 176.117 -0.214 0.000 1.006 72 I CA -0.239 60.977 61.300 -0.141 0.000 1.265 72 I CB 1.603 39.561 38.000 -0.069 0.000 1.387 72 I HN -0.297 nan 8.210 nan 0.000 0.475 73 D N 5.186 125.531 120.400 -0.091 0.000 2.423 73 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 73 D C -0.320 175.744 176.300 -0.392 0.000 1.068 73 D CA 0.850 54.714 54.000 -0.226 0.000 0.860 73 D CB 0.562 41.251 40.800 -0.185 0.000 0.992 73 D HN 0.176 nan 8.370 nan 0.000 0.504 74 F N 0.294 120.170 119.950 -0.124 0.000 2.551 74 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 74 F C -0.115 175.570 175.800 -0.191 0.000 1.089 74 F CA -0.999 56.878 58.000 -0.205 0.000 0.915 74 F CB 2.272 41.090 39.000 -0.305 0.000 1.186 74 F HN -0.446 nan 8.300 nan 0.000 0.456 75 V N 3.264 123.142 119.914 -0.060 0.000 2.577 75 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 75 V C -0.976 175.060 176.094 -0.097 0.000 1.042 75 V CA -1.021 61.278 62.300 -0.002 0.000 0.872 75 V CB 1.793 33.668 31.823 0.086 0.000 0.998 75 V HN 0.492 nan 8.190 nan 0.000 0.423 76 F N 2.572 122.597 119.950 0.126 0.000 2.415 76 F HA 0.455 4.981 4.527 -0.000 0.000 0.348 76 F C 0.400 176.250 175.800 0.082 0.000 1.119 76 F CA -0.316 57.738 58.000 0.090 0.000 1.069 76 F CB 1.318 40.352 39.000 0.056 0.000 1.124 76 F HN 0.407 nan 8.300 nan 0.000 0.472 77 D N 3.167 123.709 120.400 0.237 0.000 2.373 77 D HA 0.450 5.089 4.640 -0.000 0.000 0.227 77 D C -0.513 175.862 176.300 0.124 0.000 1.091 77 D CA -0.105 54.006 54.000 0.185 0.000 0.840 77 D CB 1.568 42.522 40.800 0.256 0.000 1.060 77 D HN 0.627 nan 8.370 nan 0.000 0.502 78 A N 3.304 126.189 122.820 0.109 0.000 2.985 78 A HA 0.309 4.629 4.320 -0.000 0.000 0.303 78 A C 1.028 178.652 177.584 0.066 0.000 1.048 78 A CA -0.183 51.897 52.037 0.071 0.000 1.016 78 A CB -0.099 18.931 19.000 0.049 0.000 1.118 78 A HN 0.558 nan 8.150 nan 0.000 0.529 79 T N -2.213 112.388 114.554 0.079 0.000 3.608 79 T HA 0.517 4.867 4.350 -0.000 0.000 0.213 79 T C 0.786 175.528 174.700 0.070 0.000 0.897 79 T CA 0.829 62.974 62.100 0.074 0.000 1.533 79 T CB -0.280 68.638 68.868 0.083 0.000 1.504 79 T HN 1.248 nan 8.240 nan 0.000 0.446 80 S N -0.891 114.857 115.700 0.079 0.000 2.587 80 S HA 0.726 5.196 4.470 -0.000 0.000 0.269 80 S C 1.000 175.654 174.600 0.089 0.000 1.154 80 S CA -0.355 57.890 58.200 0.074 0.000 0.824 80 S CB 1.105 64.344 63.200 0.064 0.000 1.118 80 S HN 0.786 nan 8.310 nan 0.000 0.462 81 A N 1.916 124.784 122.820 0.081 0.000 1.940 81 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 81 A C 2.289 179.936 177.584 0.105 0.000 1.176 81 A CA 2.417 54.509 52.037 0.092 0.000 0.631 81 A CB -1.608 17.437 19.000 0.075 0.000 0.814 81 A HN 1.620 nan 8.150 nan 0.000 0.446 82 S N 0.171 115.919 115.700 0.079 0.000 2.383 82 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 82 S C 2.072 176.711 174.600 0.065 0.000 1.026 82 S CA 1.165 59.404 58.200 0.065 0.000 0.981 82 S CB -0.664 62.564 63.200 0.047 0.000 0.818 82 S HN 0.880 nan 8.310 nan 0.000 0.472 83 A N 1.483 124.348 122.820 0.075 0.000 2.015 83 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 83 A C 2.009 179.641 177.584 0.080 0.000 1.163 83 A CA 1.598 53.674 52.037 0.065 0.000 0.646 83 A CB -1.124 17.915 19.000 0.065 0.000 0.806 83 A HN 0.673 nan 8.150 nan 0.000 0.448 84 H N 0.118 119.203 119.070 0.025 0.000 2.387 84 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 84 H C 1.817 177.152 175.328 0.012 0.000 1.099 84 H CA 1.928 57.989 56.048 0.023 0.000 1.315 84 H CB -0.278 29.500 29.762 0.027 0.000 1.380 84 H HN 0.142 nan 8.280 nan 0.000 0.513 85 V N 0.780 120.669 119.914 -0.041 0.000 2.252 85 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 85 V C 2.317 178.335 176.094 -0.127 0.000 1.056 85 V CA 2.479 64.725 62.300 -0.091 0.000 1.022 85 V CB -0.670 31.145 31.823 -0.013 0.000 0.641 85 V HN 0.587 nan 8.190 nan 0.000 0.445 86 Q N -0.228 119.525 119.800 -0.078 0.000 2.119 86 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 86 Q C 2.148 178.093 176.000 -0.092 0.000 0.972 86 Q CA 1.360 57.122 55.803 -0.068 0.000 0.847 86 Q CB -0.353 28.364 28.738 -0.035 0.000 0.903 86 Q HN 0.621 nan 8.270 nan 0.000 0.433 87 N N 1.139 119.773 118.700 -0.110 0.000 2.084 87 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 87 N C 1.734 177.152 175.510 -0.153 0.000 1.030 87 N CA 1.564 54.552 53.050 -0.103 0.000 0.849 87 N CB -0.247 38.213 38.487 -0.046 0.000 1.012 87 N HN 0.283 nan 8.380 nan 0.000 0.423 88 E N 1.329 121.347 120.200 -0.304 0.000 2.038 88 E HA -0.077 4.272 4.350 -0.000 0.000 0.195 88 E C 1.785 178.304 176.600 -0.136 0.000 1.000 88 E CA 1.605 57.849 56.400 -0.259 0.000 0.803 88 E CB -0.576 28.897 29.700 -0.379 0.000 0.750 88 E HN 0.257 nan 8.360 nan 0.000 0.448 89 A N 0.568 123.312 122.820 -0.127 0.000 1.869 89 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 89 A C 2.254 179.801 177.584 -0.061 0.000 1.203 89 A CA 2.016 54.005 52.037 -0.079 0.000 0.638 89 A CB -1.123 17.837 19.000 -0.068 0.000 0.831 89 A HN 0.375 nan 8.150 nan 0.000 0.450 90 L N -0.645 120.540 121.223 -0.064 0.000 2.012 90 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 90 L C 2.569 179.412 176.870 -0.044 0.000 1.073 90 L CA 1.587 56.392 54.840 -0.058 0.000 0.748 90 L CB -0.842 41.173 42.059 -0.073 0.000 0.891 90 L HN 0.414 nan 8.230 nan 0.000 0.431 91 L N -1.586 119.618 121.223 -0.032 0.000 2.056 91 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 91 L C 2.680 179.580 176.870 0.049 0.000 1.078 91 L CA 0.802 55.661 54.840 0.033 0.000 0.749 91 L CB -0.389 41.700 42.059 0.051 0.000 0.901 91 L HN 0.183 nan 8.230 nan 0.000 0.433 92 R N 0.367 120.867 120.500 -0.000 0.000 2.096 92 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 92 R C 2.213 178.513 176.300 -0.001 0.000 1.127 92 R CA 1.594 57.689 56.100 -0.009 0.000 0.968 92 R CB -0.292 29.989 30.300 -0.032 0.000 0.861 92 R HN 0.438 nan 8.270 nan 0.000 0.440 93 Q N -1.277 118.521 119.800 -0.003 0.000 2.187 93 Q HA 0.065 4.404 4.340 -0.000 0.000 0.199 93 Q C 1.949 177.961 176.000 0.020 0.000 0.957 93 Q CA 1.301 57.103 55.803 -0.001 0.000 0.857 93 Q CB -0.009 28.721 28.738 -0.014 0.000 0.929 93 Q HN 0.403 nan 8.270 nan 0.000 0.453 94 A N 1.118 123.966 122.820 0.046 0.000 1.970 94 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 94 A C 1.030 178.711 177.584 0.163 0.000 1.170 94 A CA 0.737 52.837 52.037 0.106 0.000 0.645 94 A CB 0.241 19.299 19.000 0.098 0.000 0.816 94 A HN 0.082 nan 8.150 nan 0.000 0.447 95 K N -0.767 119.710 120.400 0.128 0.000 2.761 95 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 95 K C -2.720 173.878 176.600 -0.003 0.000 1.053 95 K CA -1.409 54.907 56.287 0.049 0.000 1.035 95 K CB 1.568 34.073 32.500 0.007 0.000 1.267 95 K HN -0.119 nan 8.250 nan 0.000 0.505 96 P HA -0.099 nan 4.420 nan 0.000 0.218 96 P C 0.829 178.093 177.300 -0.059 0.000 1.148 96 P CA 1.102 64.182 63.100 -0.034 0.000 0.822 96 P CB 0.339 32.020 31.700 -0.031 0.000 0.784 97 G N -1.491 107.259 108.800 -0.082 0.000 3.284 97 G HA2 0.109 4.069 3.960 -0.000 0.000 0.236 97 G HA3 0.109 4.069 3.960 -0.000 0.000 0.236 97 G C 0.330 175.132 174.900 -0.164 0.000 1.158 97 G CA -0.263 44.769 45.100 -0.113 0.000 0.774 97 G HN 0.254 nan 8.290 nan 0.000 0.545 98 I N 1.249 121.730 120.570 -0.149 0.000 2.692 98 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 98 I C -0.121 175.866 176.117 -0.216 0.000 1.159 98 I CA -0.688 60.494 61.300 -0.196 0.000 1.423 98 I CB 0.644 38.577 38.000 -0.112 0.000 1.380 98 I HN -0.074 nan 8.210 nan 0.000 0.580 99 R N 7.156 127.446 120.500 -0.350 0.000 2.229 99 R HA 0.395 4.735 4.340 -0.000 0.000 0.328 99 R C -1.085 175.111 176.300 -0.174 0.000 1.009 99 R CA -0.872 55.036 56.100 -0.319 0.000 0.864 99 R CB 1.106 31.034 30.300 -0.619 0.000 1.085 99 R HN 0.443 nan 8.270 nan 0.000 0.453 100 L N 4.570 125.747 121.223 -0.077 0.000 2.282 100 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 100 L C -0.662 176.209 176.870 0.002 0.000 1.033 100 L CA -0.363 54.474 54.840 -0.005 0.000 0.807 100 L CB 1.060 43.165 42.059 0.076 0.000 1.209 100 L HN 0.420 nan 8.230 nan 0.000 0.423 101 I N 4.193 124.745 120.570 -0.028 0.000 2.354 101 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 101 I C -0.511 175.646 176.117 0.066 0.000 1.007 101 I CA -0.572 60.738 61.300 0.017 0.000 1.167 101 I CB 1.201 39.202 38.000 0.001 0.000 1.320 101 I HN 0.541 nan 8.210 nan 0.000 0.458 102 D N 6.231 126.618 120.400 -0.022 0.000 2.313 102 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 102 D C 0.383 176.634 176.300 -0.082 0.000 1.142 102 D CA -0.194 53.691 54.000 -0.192 0.000 0.847 102 D CB 1.364 41.880 40.800 -0.472 0.000 1.082 102 D HN 0.286 nan 8.370 nan 0.000 0.480 103 L N 2.908 124.110 121.223 -0.035 0.000 2.640 103 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 103 L C 1.244 178.108 176.870 -0.011 0.000 1.123 103 L CA 0.118 54.962 54.840 0.006 0.000 0.900 103 L CB -0.116 41.969 42.059 0.043 0.000 1.146 103 L HN 0.503 nan 8.230 nan 0.000 0.484 104 T N -3.509 111.012 114.554 -0.056 0.000 2.881 104 T HA 0.341 4.691 4.350 -0.000 0.000 0.278 104 T C -2.058 172.625 174.700 -0.028 0.000 0.982 104 T CA -1.802 60.284 62.100 -0.023 0.000 0.989 104 T CB 1.345 70.201 68.868 -0.019 0.000 1.058 104 T HN -0.141 nan 8.240 nan 0.000 0.529 105 P HA 0.261 nan 4.420 nan 0.000 0.256 105 P C 1.083 178.404 177.300 0.035 0.000 1.384 105 P CA -0.098 63.011 63.100 0.015 0.000 0.879 105 P CB -0.499 31.219 31.700 0.029 0.000 1.403 106 A N 2.001 124.834 122.820 0.022 0.000 1.883 106 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 106 A C 1.511 179.130 177.584 0.058 0.000 1.186 106 A CA 1.660 53.733 52.037 0.060 0.000 0.624 106 A CB -1.510 17.562 19.000 0.121 0.000 0.822 106 A HN 0.321 nan 8.150 nan 0.000 0.444 107 A N -1.158 121.678 122.820 0.028 0.000 2.734 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.296 107 A C 0.866 178.431 177.584 -0.032 0.000 1.474 107 A CA 0.928 52.969 52.037 0.006 0.000 0.735 107 A CB -2.494 16.571 19.000 0.107 0.000 1.062 107 A HN 1.434 nan 8.150 nan 0.000 0.463 108 I N -2.916 117.667 120.570 0.021 0.000 3.419 108 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 108 I C 1.063 177.146 176.117 -0.056 0.000 1.268 108 I CA 0.546 61.851 61.300 0.008 0.000 1.414 108 I CB -0.051 37.986 38.000 0.063 0.000 1.074 108 I HN 0.575 nan 8.210 nan 0.000 0.457 109 G N 1.807 110.553 108.800 -0.091 0.000 2.644 109 G HA2 0.621 4.581 3.960 -0.000 0.000 0.307 109 G HA3 0.621 4.581 3.960 -0.000 0.000 0.307 109 G C -2.901 171.809 174.900 -0.317 0.000 1.250 109 G CA -1.408 43.594 45.100 -0.162 0.000 0.996 109 G HN -0.059 nan 8.290 nan 0.000 0.489 110 P HA 0.194 nan 4.420 nan 0.000 0.274 110 P C -1.037 175.967 177.300 -0.492 0.000 1.237 110 P CA -0.257 62.455 63.100 -0.647 0.000 0.793 110 P CB 0.621 31.687 31.700 -1.058 0.000 0.977 111 Y N -0.373 119.830 120.300 -0.162 0.000 2.346 111 Y HA 0.283 4.832 4.550 -0.000 0.000 0.330 111 Y C 1.106 177.023 175.900 0.030 0.000 1.178 111 Y CA -0.346 57.716 58.100 -0.064 0.000 1.331 111 Y CB 0.547 38.984 38.460 -0.038 0.000 1.253 111 Y HN 0.340 nan 8.280 nan 0.000 0.529 112 C N 4.246 123.659 119.300 0.189 0.000 2.397 112 C HA 0.739 5.199 4.460 -0.000 0.000 0.325 112 C C -0.996 174.023 174.990 0.048 0.000 1.201 112 C CA -0.579 58.519 59.018 0.133 0.000 1.377 112 C CB -0.382 27.422 27.740 0.107 0.000 2.038 112 C HN 0.666 nan 8.230 nan 0.000 0.457 113 V N 9.563 129.488 119.914 0.018 0.000 2.325 113 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 113 V C -1.609 174.449 176.094 -0.059 0.000 1.016 113 V CA -1.118 61.156 62.300 -0.044 0.000 0.818 113 V CB 1.532 33.326 31.823 -0.049 0.000 1.019 113 V HN 0.712 nan 8.190 nan 0.000 0.434 114 P HA -0.204 nan 4.420 nan 0.000 0.216 114 P C 1.790 179.067 177.300 -0.039 0.000 1.157 114 P CA 1.777 64.802 63.100 -0.125 0.000 0.880 114 P CB 0.074 31.567 31.700 -0.346 0.000 0.791 115 V N -3.980 115.921 119.914 -0.023 0.000 3.078 115 V HA -0.109 4.011 4.120 -0.000 0.000 0.265 115 V C 1.847 177.951 176.094 0.018 0.000 1.122 115 V CA 1.555 63.884 62.300 0.048 0.000 1.141 115 V CB -1.350 30.503 31.823 0.050 0.000 0.735 115 V HN -0.045 nan 8.190 nan 0.000 0.498 116 V N 1.843 121.755 119.914 -0.004 0.000 2.627 116 V HA 0.167 4.287 4.120 -0.000 0.000 0.239 116 V C 1.458 177.551 176.094 -0.002 0.000 1.077 116 V CA 1.415 63.714 62.300 -0.003 0.000 1.103 116 V CB -0.394 31.424 31.823 -0.009 0.000 0.802 116 V HN 0.833 nan 8.190 nan 0.000 0.482 117 N N 0.120 118.819 118.700 -0.003 0.000 2.536 117 N HA 0.086 4.826 4.740 -0.000 0.000 0.286 117 N C 0.765 176.265 175.510 -0.016 0.000 1.577 117 N CA -0.233 52.809 53.050 -0.014 0.000 0.883 117 N CB 0.272 38.755 38.487 -0.006 0.000 1.390 117 N HN 0.253 nan 8.380 nan 0.000 0.491 118 L N 1.171 122.389 121.223 -0.008 0.000 2.043 118 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 118 L C 1.721 178.585 176.870 -0.011 0.000 1.075 118 L CA 2.060 56.898 54.840 -0.004 0.000 0.752 118 L CB -0.288 41.775 42.059 0.006 0.000 0.891 118 L HN 0.134 nan 8.230 nan 0.000 0.432 119 E N -0.424 119.761 120.200 -0.025 0.000 2.347 119 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 119 E C 1.965 178.518 176.600 -0.079 0.000 1.008 119 E CA 0.846 57.223 56.400 -0.038 0.000 0.852 119 E CB -0.079 29.601 29.700 -0.034 0.000 0.783 119 E HN 0.705 nan 8.360 nan 0.000 0.505 120 E N 0.393 120.505 120.200 -0.146 0.000 2.051 120 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 120 E C 0.734 177.109 176.600 -0.375 0.000 0.991 120 E CA 0.961 57.167 56.400 -0.325 0.000 0.799 120 E CB 0.135 29.518 29.700 -0.528 0.000 0.748 120 E HN 0.296 nan 8.360 nan 0.000 0.449 121 H N -0.296 118.770 119.070 -0.006 0.000 2.472 121 H HA 0.156 4.711 4.556 -0.000 0.000 0.287 121 H C 1.214 176.537 175.328 -0.007 0.000 1.112 121 H CA -0.065 55.977 56.048 -0.011 0.000 1.021 121 H CB 0.354 30.108 29.762 -0.015 0.000 1.635 121 H HN 0.205 nan 8.280 nan 0.000 0.559 122 L N -0.468 120.792 121.223 0.060 0.000 2.275 122 L HA -0.013 4.326 4.340 -0.000 0.000 0.215 122 L C 2.263 179.153 176.870 0.033 0.000 1.119 122 L CA 1.271 56.137 54.840 0.045 0.000 0.790 122 L CB 0.032 42.101 42.059 0.017 0.000 0.919 122 L HN 0.293 nan 8.230 nan 0.000 0.443 123 G N -0.942 107.875 108.800 0.027 0.000 3.189 123 G HA2 0.025 3.985 3.960 -0.000 0.000 0.225 123 G HA3 0.025 3.985 3.960 -0.000 0.000 0.225 123 G C 0.609 175.512 174.900 0.005 0.000 1.159 123 G CA -0.270 44.834 45.100 0.007 0.000 0.763 123 G HN -0.030 nan 8.290 nan 0.000 0.549 124 K N 0.582 120.998 120.400 0.027 0.000 2.144 124 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 124 K C 0.733 177.318 176.600 -0.026 0.000 1.005 124 K CA -0.514 55.776 56.287 0.005 0.000 0.932 124 K CB 2.015 34.524 32.500 0.015 0.000 1.021 124 K HN 0.012 nan 8.250 nan 0.000 0.462 125 L N 1.083 122.280 121.223 -0.045 0.000 2.592 125 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 125 L C 0.175 177.016 176.870 -0.049 0.000 1.127 125 L CA 0.093 54.894 54.840 -0.066 0.000 0.884 125 L CB -0.195 41.820 42.059 -0.073 0.000 1.065 125 L HN 0.634 nan 8.230 nan 0.000 0.457 126 N N -0.228 118.452 118.700 -0.033 0.000 2.572 126 N HA 0.376 5.116 4.740 -0.000 0.000 0.287 126 N C -1.531 173.960 175.510 -0.033 0.000 1.136 126 N CA -0.250 52.797 53.050 -0.005 0.000 0.900 126 N CB 1.896 40.395 38.487 0.021 0.000 1.484 126 N HN -0.245 nan 8.380 nan 0.000 0.526 127 V N 2.764 122.667 119.914 -0.019 0.000 2.604 127 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 127 V C -0.274 175.800 176.094 -0.033 0.000 1.043 127 V CA -0.846 61.428 62.300 -0.043 0.000 0.888 127 V CB 1.681 33.507 31.823 0.004 0.000 0.995 127 V HN 0.716 nan 8.190 nan 0.000 0.429 128 N N 4.016 122.684 118.700 -0.053 0.000 2.456 128 N HA 0.369 5.109 4.740 -0.000 0.000 0.288 128 N C 0.333 175.876 175.510 0.053 0.000 1.059 128 N CA -0.516 52.526 53.050 -0.014 0.000 0.946 128 N CB 1.142 39.627 38.487 -0.003 0.000 1.150 128 N HN 0.490 nan 8.380 nan 0.000 0.479 129 M N 3.319 122.938 119.600 0.032 0.000 2.493 129 M HA 0.163 4.643 4.480 -0.000 0.000 0.244 129 M C 0.541 176.837 176.300 -0.006 0.000 1.182 129 M CA -0.288 55.026 55.300 0.022 0.000 0.981 129 M CB -1.369 31.240 32.600 0.014 0.000 1.551 129 M HN 0.519 nan 8.290 nan 0.000 0.476 130 V N -1.429 118.494 119.914 0.014 0.000 0.687 130 V HA -0.355 3.765 4.120 -0.000 0.000 0.092 130 V C 0.580 176.596 176.094 -0.130 0.000 0.833 130 V CA 1.992 64.230 62.300 -0.104 0.000 3.109 130 V CB -1.925 29.767 31.823 -0.219 0.000 0.222 130 V HN 0.665 nan 8.190 nan 0.000 0.151 131 T N -3.023 111.425 114.554 -0.177 0.000 2.762 131 T HA 0.532 4.881 4.350 -0.000 0.000 0.301 131 T C 0.655 175.330 174.700 -0.042 0.000 1.299 131 T CA -0.021 61.998 62.100 -0.136 0.000 1.005 131 T CB 1.414 70.013 68.868 -0.447 0.000 1.377 131 T HN 1.650 nan 8.240 nan 0.000 0.504 132 C N 0.223 119.582 119.300 0.098 0.000 2.432 132 C HA 0.255 4.715 4.460 -0.000 0.000 0.277 132 C C 3.027 178.077 174.990 0.101 0.000 1.249 132 C CA 1.092 60.174 59.018 0.106 0.000 1.725 132 C CB -2.067 25.759 27.740 0.144 0.000 2.028 132 C HN 1.075 nan 8.230 nan 0.000 0.477 133 G N 1.247 110.162 108.800 0.192 0.000 2.446 133 G HA2 0.109 4.069 3.960 -0.000 0.000 0.217 133 G HA3 0.109 4.069 3.960 -0.000 0.000 0.217 133 G C 1.816 176.698 174.900 -0.030 0.000 1.168 133 G CA 1.237 46.427 45.100 0.150 0.000 0.771 133 G HN 0.690 nan 8.290 nan 0.000 0.551 134 G N 0.040 108.739 108.800 -0.169 0.000 2.476 134 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 134 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 134 G C 1.834 176.667 174.900 -0.112 0.000 1.164 134 G CA 1.195 46.182 45.100 -0.188 0.000 0.768 134 G HN 0.380 nan 8.290 nan 0.000 0.560 135 Q N 0.377 120.128 119.800 -0.081 0.000 2.170 135 Q HA 0.009 4.348 4.340 -0.000 0.000 0.203 135 Q C 2.886 178.863 176.000 -0.038 0.000 0.976 135 Q CA 1.368 57.129 55.803 -0.070 0.000 0.858 135 Q CB -0.537 28.162 28.738 -0.066 0.000 0.907 135 Q HN 0.492 nan 8.270 nan 0.000 0.433 136 A N 0.572 123.415 122.820 0.038 0.000 1.970 136 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 136 A C 2.127 179.813 177.584 0.171 0.000 1.170 136 A CA 1.848 53.995 52.037 0.184 0.000 0.645 136 A CB -0.237 18.879 19.000 0.195 0.000 0.816 136 A HN 0.492 nan 8.150 nan 0.000 0.447 137 T N -3.669 110.909 114.554 0.040 0.000 2.969 137 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 137 T C 1.721 176.397 174.700 -0.039 0.000 1.021 137 T CA 0.557 62.654 62.100 -0.005 0.000 1.003 137 T CB -0.405 68.428 68.868 -0.058 0.000 1.040 137 T HN 0.202 nan 8.240 nan 0.000 0.492 138 I N 2.239 122.772 120.570 -0.061 0.000 2.226 138 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 138 I C -0.754 175.335 176.117 -0.045 0.000 1.100 138 I CA 1.026 62.281 61.300 -0.076 0.000 1.374 138 I CB -0.987 36.950 38.000 -0.105 0.000 1.057 138 I HN 0.213 nan 8.210 nan 0.000 0.413 139 P HA -0.189 nan 4.420 nan 0.000 0.216 139 P C 1.797 179.106 177.300 0.015 0.000 1.150 139 P CA 1.475 64.571 63.100 -0.007 0.000 0.843 139 P CB -0.047 31.646 31.700 -0.012 0.000 0.787 140 M N -1.486 118.129 119.600 0.025 0.000 2.175 140 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 140 M C 2.008 178.295 176.300 -0.021 0.000 1.063 140 M CA 1.378 56.682 55.300 0.008 0.000 1.119 140 M CB -1.520 31.070 32.600 -0.017 0.000 1.377 140 M HN -0.145 nan 8.290 nan 0.000 0.415 141 V N 0.789 120.678 119.914 -0.043 0.000 2.295 141 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 141 V C 2.758 178.831 176.094 -0.035 0.000 1.049 141 V CA 1.892 64.160 62.300 -0.054 0.000 1.024 141 V CB -1.448 30.326 31.823 -0.081 0.000 0.648 141 V HN 0.480 nan 8.190 nan 0.000 0.447 142 A N -0.012 122.791 122.820 -0.028 0.000 1.972 142 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 142 A C 2.403 179.984 177.584 -0.004 0.000 1.169 142 A CA 1.953 53.979 52.037 -0.017 0.000 0.635 142 A CB -0.702 18.289 19.000 -0.014 0.000 0.810 142 A HN 0.581 nan 8.150 nan 0.000 0.446 143 A N -0.596 122.227 122.820 0.005 0.000 1.972 143 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 143 A C 2.161 179.759 177.584 0.023 0.000 1.169 143 A CA 1.829 53.878 52.037 0.020 0.000 0.635 143 A CB -0.658 18.361 19.000 0.032 0.000 0.810 143 A HN 0.405 nan 8.150 nan 0.000 0.446 144 V N 0.567 120.491 119.914 0.016 0.000 2.446 144 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 144 V C 2.839 178.935 176.094 0.003 0.000 1.039 144 V CA 1.974 64.288 62.300 0.023 0.000 1.045 144 V CB -0.742 31.096 31.823 0.026 0.000 0.681 144 V HN 0.762 nan 8.190 nan 0.000 0.459 145 S N 2.326 118.018 115.700 -0.013 0.000 2.447 145 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 145 S C 1.934 176.525 174.600 -0.015 0.000 1.006 145 S CA 1.294 59.480 58.200 -0.024 0.000 0.957 145 S CB -0.584 62.598 63.200 -0.031 0.000 0.773 145 S HN 0.793 nan 8.310 nan 0.000 0.507 146 R N 0.694 121.191 120.500 -0.004 0.000 2.313 146 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 146 R C 0.978 177.280 176.300 0.003 0.000 0.958 146 R CA 0.577 56.677 56.100 -0.000 0.000 1.047 146 R CB -0.310 29.992 30.300 0.004 0.000 0.955 146 R HN 0.413 nan 8.270 nan 0.000 0.481 147 V N -0.020 119.896 119.914 0.005 0.000 3.013 147 V HA 0.373 4.493 4.120 -0.000 0.000 0.238 147 V C 0.789 176.882 176.094 -0.002 0.000 1.161 147 V CA 0.822 63.126 62.300 0.006 0.000 1.170 147 V CB 0.808 32.642 31.823 0.018 0.000 0.917 147 V HN 0.470 nan 8.190 nan 0.000 0.478 148 A N -0.167 122.647 122.820 -0.009 0.000 2.594 148 A HA 0.571 4.890 4.320 -0.000 0.000 0.295 148 A C -0.588 176.962 177.584 -0.057 0.000 1.071 148 A CA -0.616 51.406 52.037 -0.024 0.000 0.685 148 A CB 1.254 20.246 19.000 -0.013 0.000 1.285 148 A HN 0.119 nan 8.150 nan 0.000 0.405 149 K N 1.256 121.605 120.400 -0.086 0.000 2.472 149 K HA 0.332 4.651 4.320 -0.000 0.000 0.280 149 K C -0.968 175.473 176.600 -0.264 0.000 1.028 149 K CA 0.151 56.348 56.287 -0.149 0.000 1.045 149 K CB 0.228 32.637 32.500 -0.153 0.000 0.902 149 K HN 0.395 nan 8.250 nan 0.000 0.478 150 V N 6.272 126.058 119.914 -0.214 0.000 2.370 150 V HA 0.110 4.230 4.120 -0.000 0.000 0.279 150 V C 0.910 176.862 176.094 -0.237 0.000 1.029 150 V CA -0.651 61.520 62.300 -0.216 0.000 0.870 150 V CB 1.132 32.891 31.823 -0.106 0.000 0.984 150 V HN 0.873 nan 8.190 nan 0.000 0.451 151 H N 3.647 122.661 119.070 -0.093 0.000 2.448 151 H HA 0.096 4.652 4.556 -0.000 0.000 0.292 151 H C -0.178 175.049 175.328 -0.169 0.000 1.035 151 H CA 1.103 57.027 56.048 -0.207 0.000 1.349 151 H CB 0.569 29.961 29.762 -0.617 0.000 1.425 151 H HN 0.618 nan 8.280 nan 0.000 0.539 152 Y N -0.275 119.930 120.300 -0.159 0.000 2.521 152 Y HA 0.509 5.059 4.550 0.000 0.000 0.332 152 Y C -1.812 174.046 175.900 -0.071 0.000 1.121 152 Y CA -1.184 56.834 58.100 -0.137 0.000 1.037 152 Y CB 1.276 39.605 38.460 -0.218 0.000 1.330 152 Y HN 0.044 nan 8.280 nan 0.000 0.452 153 A N 4.848 127.249 122.820 -0.699 0.000 2.427 153 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 153 A C -1.699 175.492 177.584 -0.655 0.000 1.036 153 A CA -0.658 51.081 52.037 -0.496 0.000 0.701 153 A CB 1.747 20.600 19.000 -0.245 0.000 1.250 153 A HN 0.721 nan 8.150 nan 0.000 0.412 154 E N 1.680 121.639 120.200 -0.401 0.000 2.256 154 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 154 E C -1.412 175.129 176.600 -0.098 0.000 0.877 154 E CA -0.651 55.620 56.400 -0.216 0.000 0.757 154 E CB 1.401 31.105 29.700 0.007 0.000 1.183 154 E HN 0.793 nan 8.360 nan 0.000 0.418 155 I N 1.002 121.520 120.570 -0.087 0.000 2.646 155 I HA 0.588 4.758 4.170 -0.000 0.000 0.299 155 I C -1.466 174.637 176.117 -0.023 0.000 1.036 155 I CA -0.853 60.388 61.300 -0.099 0.000 1.074 155 I CB 2.053 39.997 38.000 -0.094 0.000 1.258 155 I HN 0.171 nan 8.210 nan 0.000 0.430 156 V N 5.032 124.909 119.914 -0.062 0.000 2.409 156 V HA 0.832 4.952 4.120 -0.000 0.000 0.290 156 V C 0.202 176.288 176.094 -0.013 0.000 1.017 156 V CA -0.491 61.804 62.300 -0.008 0.000 0.841 156 V CB 1.023 32.839 31.823 -0.011 0.000 1.003 156 V HN 1.061 nan 8.190 nan 0.000 0.426 157 A N 3.871 126.713 122.820 0.037 0.000 2.288 157 A HA 0.852 5.172 4.320 -0.000 0.000 0.320 157 A C 0.166 177.741 177.584 -0.015 0.000 1.217 157 A CA -0.452 51.606 52.037 0.035 0.000 0.840 157 A CB 1.071 20.154 19.000 0.139 0.000 1.179 157 A HN 1.001 nan 8.150 nan 0.000 0.504 158 S N 2.368 118.062 115.700 -0.009 0.000 2.552 158 S HA 0.758 5.228 4.470 -0.000 0.000 0.314 158 S C -0.355 174.242 174.600 -0.005 0.000 1.099 158 S CA -0.531 57.658 58.200 -0.018 0.000 1.070 158 S CB 0.558 63.755 63.200 -0.005 0.000 0.998 158 S HN 1.105 nan 8.310 nan 0.000 0.474 159 I N -0.839 119.721 120.570 -0.016 0.000 2.892 159 I HA 0.710 4.879 4.170 -0.000 0.000 0.306 159 I C -0.062 176.059 176.117 0.008 0.000 1.078 159 I CA -0.970 60.338 61.300 0.013 0.000 1.032 159 I CB 1.997 40.003 38.000 0.010 0.000 1.229 159 I HN 0.538 nan 8.210 nan 0.000 0.435 160 S N 2.150 117.875 115.700 0.042 0.000 2.549 160 S HA 0.117 4.587 4.470 -0.000 0.000 0.283 160 S C 1.187 175.795 174.600 0.013 0.000 1.320 160 S CA -0.098 58.102 58.200 -0.000 0.000 1.058 160 S CB 0.663 63.850 63.200 -0.022 0.000 0.882 160 S HN 0.738 nan 8.310 nan 0.000 0.498 161 S N 4.570 120.259 115.700 -0.019 0.000 2.374 161 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 161 S C 1.759 176.367 174.600 0.014 0.000 1.037 161 S CA 1.392 59.585 58.200 -0.010 0.000 1.024 161 S CB -0.236 62.950 63.200 -0.024 0.000 0.861 161 S HN 0.741 nan 8.310 nan 0.000 0.456 162 K N 1.156 121.567 120.400 0.019 0.000 2.280 162 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 162 K C 2.266 178.922 176.600 0.094 0.000 1.047 162 K CA 1.359 57.676 56.287 0.050 0.000 0.942 162 K CB -0.179 32.351 32.500 0.051 0.000 0.739 162 K HN 0.503 nan 8.250 nan 0.000 0.457 163 S N -0.193 115.584 115.700 0.129 0.000 2.558 163 S HA 0.128 4.597 4.470 -0.000 0.000 0.217 163 S C 0.723 175.370 174.600 0.078 0.000 0.975 163 S CA -0.202 58.071 58.200 0.123 0.000 0.912 163 S CB 0.352 63.654 63.200 0.171 0.000 0.776 163 S HN 0.149 nan 8.310 nan 0.000 0.526 164 A N 1.593 124.445 122.820 0.054 0.000 2.366 164 A HA 0.717 5.037 4.320 -0.000 0.000 0.322 164 A C 0.753 178.359 177.584 0.037 0.000 1.397 164 A CA -0.336 51.721 52.037 0.034 0.000 0.984 164 A CB -0.216 18.786 19.000 0.002 0.000 1.149 164 A HN 0.504 nan 8.150 nan 0.000 0.540 165 G N 2.310 111.139 108.800 0.049 0.000 2.588 165 G HA2 0.434 4.394 3.960 -0.000 0.000 0.278 165 G HA3 0.434 4.394 3.960 -0.000 0.000 0.278 165 G C -1.366 173.557 174.900 0.038 0.000 1.307 165 G CA -1.169 43.960 45.100 0.048 0.000 1.016 165 G HN 0.391 nan 8.290 nan 0.000 0.503 166 P HA -0.138 nan 4.420 nan 0.000 0.216 166 P C 2.064 179.387 177.300 0.037 0.000 1.154 166 P CA 1.896 65.016 63.100 0.033 0.000 0.865 166 P CB -0.015 31.704 31.700 0.033 0.000 0.789 167 G N -1.230 107.597 108.800 0.044 0.000 2.469 167 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 167 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 167 G C 1.504 176.435 174.900 0.052 0.000 1.150 167 G CA 1.630 46.760 45.100 0.050 0.000 0.763 167 G HN 0.198 nan 8.290 nan 0.000 0.561 168 T N 0.574 115.157 114.554 0.049 0.000 2.777 168 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 168 T C 2.464 177.182 174.700 0.030 0.000 1.040 168 T CA 1.132 63.260 62.100 0.047 0.000 1.141 168 T CB -0.139 68.749 68.868 0.033 0.000 0.868 168 T HN 0.278 nan 8.240 nan 0.000 0.444 169 R N 1.003 121.514 120.500 0.020 0.000 2.237 169 R HA 0.186 4.526 4.340 -0.000 0.000 0.219 169 R C 2.263 178.575 176.300 0.021 0.000 1.080 169 R CA 0.776 56.882 56.100 0.010 0.000 0.995 169 R CB -0.129 30.176 30.300 0.007 0.000 0.875 169 R HN 0.285 nan 8.270 nan 0.000 0.462 170 A N 0.685 123.525 122.820 0.033 0.000 2.251 170 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 170 A C 0.363 177.976 177.584 0.048 0.000 1.187 170 A CA 0.300 52.360 52.037 0.037 0.000 0.823 170 A CB 0.296 19.320 19.000 0.039 0.000 0.846 170 A HN 0.143 nan 8.150 nan 0.000 0.486 171 N N 0.074 118.809 118.700 0.059 0.000 2.571 171 N HA 0.216 4.956 4.740 -0.000 0.000 0.298 171 N C 0.437 176.012 175.510 0.109 0.000 1.671 171 N CA -0.253 52.845 53.050 0.080 0.000 0.900 171 N CB 0.662 39.205 38.487 0.094 0.000 1.365 171 N HN 0.191 nan 8.380 nan 0.000 0.493 172 I N 0.097 120.712 120.570 0.075 0.000 2.353 172 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 172 I C 1.245 177.436 176.117 0.123 0.000 1.119 172 I CA 1.112 62.456 61.300 0.073 0.000 1.417 172 I CB -0.254 37.750 38.000 0.006 0.000 1.078 172 I HN 0.010 nan 8.210 nan 0.000 0.421 173 D N 1.101 121.557 120.400 0.093 0.000 2.117 173 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 173 D C 2.089 178.456 176.300 0.112 0.000 0.982 173 D CA 1.119 55.175 54.000 0.094 0.000 0.828 173 D CB -0.083 40.756 40.800 0.066 0.000 0.967 173 D HN 0.283 nan 8.370 nan 0.000 0.464 174 E N -0.085 120.178 120.200 0.106 0.000 2.110 174 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 174 E C 1.765 178.427 176.600 0.103 0.000 0.988 174 E CA 0.337 56.793 56.400 0.092 0.000 0.804 174 E CB -0.370 29.379 29.700 0.083 0.000 0.745 174 E HN 0.326 nan 8.360 nan 0.000 0.458 175 F N 1.456 121.413 119.950 0.011 0.000 2.065 175 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 175 F C 2.479 178.273 175.800 -0.010 0.000 1.112 175 F CA 2.214 60.214 58.000 -0.001 0.000 1.212 175 F CB -0.654 38.346 39.000 0.000 0.000 0.975 175 F HN 0.124 nan 8.300 nan 0.000 0.476 176 T N -2.103 112.646 114.554 0.325 0.000 2.746 176 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 176 T C 1.667 176.379 174.700 0.019 0.000 1.039 176 T CA 1.691 63.903 62.100 0.187 0.000 1.142 176 T CB -0.721 68.258 68.868 0.184 0.000 0.866 176 T HN 0.503 nan 8.240 nan 0.000 0.444 177 E N 0.686 120.902 120.200 0.026 0.000 2.047 177 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 177 E C 2.573 179.149 176.600 -0.039 0.000 0.987 177 E CA 1.552 57.956 56.400 0.007 0.000 0.799 177 E CB -0.363 29.358 29.700 0.036 0.000 0.752 177 E HN 0.463 nan 8.360 nan 0.000 0.449 178 T N 0.434 114.950 114.554 -0.063 0.000 2.746 178 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 178 T C 1.987 176.509 174.700 -0.298 0.000 1.039 178 T CA 1.684 63.720 62.100 -0.108 0.000 1.142 178 T CB -0.367 68.464 68.868 -0.062 0.000 0.866 178 T HN 0.184 nan 8.240 nan 0.000 0.444 179 T N 2.188 116.524 114.554 -0.364 0.000 2.746 179 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 179 T C 2.499 177.021 174.700 -0.297 0.000 1.039 179 T CA 1.576 63.419 62.100 -0.427 0.000 1.142 179 T CB -0.490 68.028 68.868 -0.583 0.000 0.866 179 T HN 0.607 nan 8.240 nan 0.000 0.444 180 S N 2.055 117.639 115.700 -0.194 0.000 2.370 180 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 180 S C 1.957 176.481 174.600 -0.128 0.000 1.033 180 S CA 0.969 59.091 58.200 -0.130 0.000 1.011 180 S CB -0.393 62.773 63.200 -0.057 0.000 0.852 180 S HN 0.458 nan 8.310 nan 0.000 0.457 181 K N 1.632 121.961 120.400 -0.119 0.000 2.097 181 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 181 K C 2.516 179.022 176.600 -0.157 0.000 1.049 181 K CA 1.163 57.413 56.287 -0.062 0.000 0.933 181 K CB -0.486 32.047 32.500 0.056 0.000 0.717 181 K HN 0.508 nan 8.250 nan 0.000 0.442 182 A N 1.183 123.729 122.820 -0.457 0.000 1.968 182 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 182 A C 2.034 179.452 177.584 -0.276 0.000 1.169 182 A CA 0.920 52.599 52.037 -0.597 0.000 0.638 182 A CB -0.444 17.944 19.000 -1.020 0.000 0.812 182 A HN 0.157 nan 8.150 nan 0.000 0.446 183 I N -0.291 120.141 120.570 -0.230 0.000 2.264 183 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 183 I C 2.478 178.529 176.117 -0.110 0.000 1.111 183 I CA 1.676 62.879 61.300 -0.161 0.000 1.382 183 I CB -0.259 37.639 38.000 -0.170 0.000 1.060 183 I HN 0.445 nan 8.210 nan 0.000 0.418 184 E N -0.043 120.106 120.200 -0.085 0.000 2.016 184 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 184 E C 2.289 178.886 176.600 -0.006 0.000 0.985 184 E CA 1.322 57.701 56.400 -0.035 0.000 0.802 184 E CB -0.110 29.586 29.700 -0.007 0.000 0.762 184 E HN 0.206 nan 8.360 nan 0.000 0.448 185 V N 1.478 121.405 119.914 0.022 0.000 2.261 185 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 185 V C 2.140 178.270 176.094 0.061 0.000 1.047 185 V CA 1.355 63.702 62.300 0.078 0.000 1.015 185 V CB -0.321 31.621 31.823 0.199 0.000 0.642 185 V HN 0.278 nan 8.190 nan 0.000 0.446 186 I N 0.709 121.298 120.570 0.031 0.000 2.494 186 I HA 0.064 4.234 4.170 -0.000 0.000 0.250 186 I C 2.559 178.667 176.117 -0.016 0.000 1.112 186 I CA 1.653 62.964 61.300 0.019 0.000 1.438 186 I CB -1.863 36.141 38.000 0.007 0.000 1.111 186 I HN 0.357 nan 8.210 nan 0.000 0.431 187 G N 0.168 108.941 108.800 -0.046 0.000 2.448 187 G HA2 0.091 4.051 3.960 -0.000 0.000 0.218 187 G HA3 0.091 4.051 3.960 -0.000 0.000 0.218 187 G C 1.433 176.309 174.900 -0.040 0.000 1.135 187 G CA 0.840 45.909 45.100 -0.052 0.000 0.784 187 G HN 0.566 nan 8.290 nan 0.000 0.543 188 G N -1.313 107.469 108.800 -0.031 0.000 2.157 188 G HA2 0.137 4.097 3.960 -0.000 0.000 0.239 188 G HA3 0.137 4.097 3.960 -0.000 0.000 0.239 188 G C 0.438 175.317 174.900 -0.036 0.000 0.982 188 G CA 0.368 45.454 45.100 -0.024 0.000 0.650 188 G HN 1.355 nan 8.290 nan 0.000 0.527 189 A N -0.001 122.789 122.820 -0.049 0.000 2.354 189 A HA 0.862 5.182 4.320 -0.000 0.000 0.269 189 A C 1.606 179.176 177.584 -0.022 0.000 1.109 189 A CA 0.834 52.837 52.037 -0.057 0.000 0.800 189 A CB 0.814 19.756 19.000 -0.097 0.000 1.045 189 A HN 1.681 nan 8.150 nan 0.000 0.489 190 A N 1.206 124.027 122.820 0.002 0.000 1.969 190 A HA 0.173 4.492 4.320 -0.000 0.000 0.218 190 A C 1.115 178.737 177.584 0.063 0.000 1.169 190 A CA 1.983 54.049 52.037 0.049 0.000 0.635 190 A CB -0.181 18.877 19.000 0.096 0.000 0.810 190 A HN 0.747 nan 8.150 nan 0.000 0.445 191 K N -1.440 118.994 120.400 0.057 0.000 2.501 191 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 191 K C -0.454 176.126 176.600 -0.034 0.000 0.934 191 K CA 0.301 56.641 56.287 0.087 0.000 0.797 191 K CB 1.577 34.215 32.500 0.230 0.000 1.270 191 K HN 0.192 nan 8.250 nan 0.000 0.431 192 G N 2.305 111.073 108.800 -0.054 0.000 2.498 192 G HA2 0.652 4.611 3.960 -0.000 0.000 0.312 192 G HA3 0.652 4.611 3.960 -0.000 0.000 0.312 192 G C -1.531 173.302 174.900 -0.113 0.000 1.230 192 G CA -0.616 44.381 45.100 -0.172 0.000 0.968 192 G HN 0.541 nan 8.290 nan 0.000 0.481 193 K N -0.498 119.801 120.400 -0.169 0.000 2.498 193 K HA 0.701 5.021 4.320 -0.000 0.000 0.254 193 K C -1.353 175.222 176.600 -0.042 0.000 0.933 193 K CA -0.725 55.537 56.287 -0.043 0.000 0.806 193 K CB 2.289 34.823 32.500 0.057 0.000 1.301 193 K HN 0.839 nan 8.250 nan 0.000 0.432 194 A N 4.260 127.093 122.820 0.022 0.000 2.455 194 A HA 0.712 5.032 4.320 -0.000 0.000 0.300 194 A C -1.370 176.305 177.584 0.152 0.000 1.040 194 A CA -0.745 51.333 52.037 0.068 0.000 0.697 194 A CB 0.811 19.822 19.000 0.018 0.000 1.265 194 A HN 0.643 nan 8.150 nan 0.000 0.407 195 I N 2.744 123.412 120.570 0.163 0.000 2.608 195 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 195 I C -0.951 175.217 176.117 0.084 0.000 1.049 195 I CA -0.707 60.665 61.300 0.119 0.000 1.063 195 I CB 2.000 40.048 38.000 0.081 0.000 1.248 195 I HN 0.550 nan 8.210 nan 0.000 0.424 196 I N 6.873 127.408 120.570 -0.058 0.000 2.499 196 I HA 0.494 4.663 4.170 -0.000 0.000 0.288 196 I C -1.392 174.620 176.117 -0.174 0.000 1.048 196 I CA -0.573 60.572 61.300 -0.258 0.000 1.062 196 I CB 1.890 39.366 38.000 -0.873 0.000 1.238 196 I HN 0.344 nan 8.210 nan 0.000 0.426 197 I N 7.590 128.084 120.570 -0.126 0.000 2.465 197 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 197 I C -0.304 175.766 176.117 -0.078 0.000 1.014 197 I CA -0.729 60.524 61.300 -0.079 0.000 1.093 197 I CB 1.986 39.965 38.000 -0.036 0.000 1.267 197 I HN 0.407 nan 8.210 nan 0.000 0.431 198 M N 5.329 124.890 119.600 -0.066 0.000 2.336 198 M HA 0.425 4.905 4.480 -0.000 0.000 0.342 198 M C -0.428 175.849 176.300 -0.038 0.000 1.128 198 M CA -0.488 54.781 55.300 -0.052 0.000 1.016 198 M CB 1.385 33.955 32.600 -0.049 0.000 1.665 198 M HN 0.413 nan 8.290 nan 0.000 0.445 199 N N 4.600 123.278 118.700 -0.036 0.000 2.410 199 N HA 0.437 5.177 4.740 -0.000 0.000 0.287 199 N C -2.501 172.980 175.510 -0.048 0.000 1.044 199 N CA -1.454 51.574 53.050 -0.037 0.000 0.881 199 N CB 2.838 41.304 38.487 -0.034 0.000 1.405 199 N HN 0.338 nan 8.380 nan 0.000 0.490 200 P HA 0.141 nan 4.420 nan 0.000 0.257 200 P C 0.079 177.336 177.300 -0.071 0.000 1.325 200 P CA -0.037 63.030 63.100 -0.056 0.000 0.850 200 P CB -0.028 31.648 31.700 -0.040 0.000 1.324 201 A N 0.753 123.529 122.820 -0.073 0.000 2.547 201 A HA 0.076 4.396 4.320 -0.000 0.000 0.233 201 A C 0.593 178.112 177.584 -0.109 0.000 1.067 201 A CA 0.491 52.482 52.037 -0.077 0.000 0.763 201 A CB 0.034 18.993 19.000 -0.069 0.000 1.007 201 A HN 0.089 nan 8.150 nan 0.000 0.506 202 E N 1.209 121.354 120.200 -0.092 0.000 2.263 202 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 202 E C -2.097 174.450 176.600 -0.088 0.000 0.923 202 E CA -1.570 54.768 56.400 -0.104 0.000 0.802 202 E CB 0.431 30.083 29.700 -0.080 0.000 1.228 202 E HN 0.720 nan 8.360 nan 0.000 0.417 203 P HA -0.042 nan 4.420 nan 0.000 0.267 203 P C -2.648 174.523 177.300 -0.215 0.000 1.158 203 P CA -0.439 62.583 63.100 -0.130 0.000 0.756 203 P CB -0.771 30.879 31.700 -0.085 0.000 0.766 204 P HA 0.077 nan 4.420 nan 0.000 0.266 204 P C 0.001 177.014 177.300 -0.478 0.000 1.195 204 P CA 0.228 62.946 63.100 -0.637 0.000 0.768 204 P CB 0.324 31.166 31.700 -1.429 0.000 0.838 205 L N 3.561 124.620 121.223 -0.273 0.000 2.371 205 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 205 L C 1.122 178.012 176.870 0.033 0.000 1.124 205 L CA -0.720 54.064 54.840 -0.093 0.000 0.816 205 L CB 0.412 42.437 42.059 -0.055 0.000 1.129 205 L HN 0.383 nan 8.230 nan 0.000 0.448 206 I N 3.485 124.102 120.570 0.078 0.000 2.752 206 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 206 I C 0.681 176.846 176.117 0.079 0.000 1.188 206 I CA -0.037 61.333 61.300 0.117 0.000 1.427 206 I CB 0.806 38.849 38.000 0.070 0.000 1.365 206 I HN 0.696 nan 8.210 nan 0.000 0.585 207 M N 7.467 127.118 119.600 0.084 0.000 2.248 207 M HA 0.164 4.644 4.480 -0.000 0.000 0.345 207 M C -0.952 175.366 176.300 0.029 0.000 1.243 207 M CA 0.441 55.775 55.300 0.057 0.000 1.090 207 M CB 0.179 32.816 32.600 0.061 0.000 1.683 207 M HN 0.527 nan 8.290 nan 0.000 0.450 208 R N 3.904 124.415 120.500 0.018 0.000 2.750 208 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 208 R C -1.746 174.546 176.300 -0.013 0.000 0.972 208 R CA -0.691 55.411 56.100 0.002 0.000 0.912 208 R CB 1.728 32.038 30.300 0.017 0.000 1.187 208 R HN 0.745 nan 8.270 nan 0.000 0.464 209 D N -0.127 120.244 120.400 -0.049 0.000 2.896 209 D HA 0.367 5.007 4.640 -0.000 0.000 0.241 209 D C -1.018 175.170 176.300 -0.188 0.000 1.188 209 D CA -0.284 53.666 54.000 -0.083 0.000 0.879 209 D CB 2.239 43.006 40.800 -0.055 0.000 1.553 209 D HN 0.155 nan 8.370 nan 0.000 0.515 210 T N 1.136 115.519 114.554 -0.286 0.000 2.807 210 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 210 T C -0.605 173.702 174.700 -0.655 0.000 0.993 210 T CA -0.616 61.126 62.100 -0.596 0.000 0.970 210 T CB 1.376 69.817 68.868 -0.712 0.000 0.950 210 T HN 0.058 nan 8.240 nan 0.000 0.441 211 V N 4.106 123.597 119.914 -0.704 0.000 2.409 211 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 211 V C -1.330 174.429 176.094 -0.558 0.000 1.020 211 V CA -0.930 61.065 62.300 -0.507 0.000 0.848 211 V CB 0.940 32.589 31.823 -0.290 0.000 0.990 211 V HN 0.788 nan 8.190 nan 0.000 0.430 212 Y N 3.415 123.612 120.300 -0.171 0.000 2.328 212 Y HA 0.676 5.226 4.550 0.000 0.000 0.337 212 Y C -0.036 175.810 175.900 -0.090 0.000 0.966 212 Y CA -1.046 56.986 58.100 -0.115 0.000 1.136 212 Y CB 2.015 40.446 38.460 -0.049 0.000 1.170 212 Y HN 0.368 nan 8.280 nan 0.000 0.470 213 V N 5.338 125.311 119.914 0.098 0.000 2.444 213 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 213 V C -0.907 175.247 176.094 0.099 0.000 1.022 213 V CA -0.838 61.490 62.300 0.045 0.000 0.850 213 V CB 1.903 33.728 31.823 0.005 0.000 0.992 213 V HN 0.512 nan 8.190 nan 0.000 0.426 214 L N 5.990 127.277 121.223 0.107 0.000 2.262 214 L HA 0.753 5.093 4.340 -0.000 0.000 0.288 214 L C 0.340 177.267 176.870 0.094 0.000 1.035 214 L CA 0.583 55.500 54.840 0.127 0.000 0.820 214 L CB 1.155 43.294 42.059 0.133 0.000 1.204 214 L HN 0.849 nan 8.230 nan 0.000 0.424 215 S N 3.866 119.625 115.700 0.098 0.000 2.715 215 S HA 0.961 5.431 4.470 -0.000 0.000 0.307 215 S C 0.127 174.779 174.600 0.085 0.000 1.119 215 S CA -0.436 57.758 58.200 -0.009 0.000 0.937 215 S CB 1.150 64.346 63.200 -0.007 0.000 1.150 215 S HN 0.961 nan 8.310 nan 0.000 0.521 216 A N 0.716 123.519 122.820 -0.029 0.000 2.366 216 A HA 0.656 4.976 4.320 -0.000 0.000 0.250 216 A C 0.886 178.522 177.584 0.088 0.000 1.099 216 A CA -0.113 52.002 52.037 0.129 0.000 0.794 216 A CB -1.000 18.045 19.000 0.076 0.000 1.056 216 A HN 1.836 nan 8.150 nan 0.000 0.499 217 A N -0.489 122.386 122.820 0.092 0.000 2.587 217 A HA 0.476 4.796 4.320 -0.000 0.000 0.235 217 A C 0.540 178.138 177.584 0.024 0.000 1.044 217 A CA 0.865 52.935 52.037 0.054 0.000 0.754 217 A CB -0.708 18.319 19.000 0.046 0.000 0.968 217 A HN 2.479 nan 8.150 nan 0.000 0.509 218 A N 2.104 124.924 122.820 -0.000 0.000 2.610 218 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 218 A C -0.815 176.725 177.584 -0.074 0.000 1.086 218 A CA -0.347 51.676 52.037 -0.024 0.000 0.677 218 A CB 0.725 19.721 19.000 -0.007 0.000 1.278 218 A HN 0.902 nan 8.150 nan 0.000 0.414 219 D N 0.510 120.865 120.400 -0.075 0.000 2.358 219 D HA 0.317 4.957 4.640 -0.000 0.000 0.258 219 D C 1.151 177.332 176.300 -0.198 0.000 1.223 219 D CA 0.193 54.125 54.000 -0.113 0.000 0.886 219 D CB 0.709 41.468 40.800 -0.068 0.000 1.120 219 D HN 0.459 nan 8.370 nan 0.000 0.482 220 Q N 2.918 122.499 119.800 -0.364 0.000 2.084 220 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 220 Q C 2.018 177.792 176.000 -0.376 0.000 0.978 220 Q CA 1.474 56.816 55.803 -0.768 0.000 0.844 220 Q CB -0.087 27.983 28.738 -1.114 0.000 0.898 220 Q HN 0.695 nan 8.270 nan 0.000 0.426 221 A N 1.133 123.846 122.820 -0.177 0.000 1.902 221 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 221 A C 2.301 179.884 177.584 -0.001 0.000 1.181 221 A CA 1.654 53.666 52.037 -0.041 0.000 0.623 221 A CB -0.801 18.182 19.000 -0.029 0.000 0.818 221 A HN 0.408 nan 8.150 nan 0.000 0.443 222 A N -0.620 122.186 122.820 -0.024 0.000 1.898 222 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 222 A C 2.227 179.836 177.584 0.042 0.000 1.181 222 A CA 1.732 53.772 52.037 0.006 0.000 0.620 222 A CB -0.905 18.091 19.000 -0.006 0.000 0.819 222 A HN 0.386 nan 8.150 nan 0.000 0.442 223 V N -0.080 119.866 119.914 0.052 0.000 2.343 223 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 223 V C 3.056 179.272 176.094 0.204 0.000 1.051 223 V CA 1.949 64.335 62.300 0.143 0.000 1.036 223 V CB -1.250 30.718 31.823 0.243 0.000 0.654 223 V HN 0.610 nan 8.190 nan 0.000 0.451 224 A N -0.054 122.933 122.820 0.279 0.000 1.933 224 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 224 A C 2.394 180.055 177.584 0.128 0.000 1.175 224 A CA 2.083 54.267 52.037 0.245 0.000 0.628 224 A CB -0.706 18.469 19.000 0.292 0.000 0.814 224 A HN 0.575 nan 8.150 nan 0.000 0.444 225 A N -0.956 121.922 122.820 0.096 0.000 1.930 225 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 225 A C 2.452 180.071 177.584 0.058 0.000 1.175 225 A CA 1.981 54.056 52.037 0.064 0.000 0.627 225 A CB -0.815 18.212 19.000 0.045 0.000 0.815 225 A HN 0.570 nan 8.150 nan 0.000 0.443 226 S N -0.574 115.162 115.700 0.061 0.000 2.368 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 226 S C 1.914 176.548 174.600 0.056 0.000 1.029 226 S CA 1.550 59.781 58.200 0.051 0.000 0.988 226 S CB -0.463 62.766 63.200 0.048 0.000 0.838 226 S HN 0.274 nan 8.310 nan 0.000 0.462 227 V N 2.253 122.208 119.914 0.068 0.000 2.295 227 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 227 V C 2.935 179.068 176.094 0.065 0.000 1.049 227 V CA 1.873 64.210 62.300 0.062 0.000 1.024 227 V CB -1.414 30.441 31.823 0.053 0.000 0.648 227 V HN 0.626 nan 8.190 nan 0.000 0.447 228 A N -0.525 122.332 122.820 0.061 0.000 1.908 228 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 228 A C 2.330 179.948 177.584 0.056 0.000 1.181 228 A CA 1.995 54.066 52.037 0.057 0.000 0.627 228 A CB -0.517 18.513 19.000 0.050 0.000 0.818 228 A HN 0.539 nan 8.150 nan 0.000 0.445 229 E N -0.557 119.672 120.200 0.049 0.000 2.077 229 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 229 E C 1.892 178.520 176.600 0.046 0.000 0.989 229 E CA 1.731 58.155 56.400 0.040 0.000 0.800 229 E CB -0.275 29.444 29.700 0.032 0.000 0.746 229 E HN 0.493 nan 8.360 nan 0.000 0.452 230 M N 0.092 119.726 119.600 0.056 0.000 2.132 230 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 230 M C 2.150 178.508 176.300 0.097 0.000 1.065 230 M CA 0.999 56.336 55.300 0.062 0.000 1.122 230 M CB -0.372 32.264 32.600 0.061 0.000 1.365 230 M HN -0.034 nan 8.290 nan 0.000 0.411 231 V N 0.213 120.216 119.914 0.149 0.000 2.332 231 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 231 V C 2.425 178.616 176.094 0.162 0.000 1.055 231 V CA 2.331 64.781 62.300 0.250 0.000 1.038 231 V CB -0.981 30.953 31.823 0.186 0.000 0.651 231 V HN 0.644 nan 8.190 nan 0.000 0.450 232 Q N -0.413 119.441 119.800 0.090 0.000 2.096 232 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 232 Q C 2.256 178.267 176.000 0.018 0.000 0.982 232 Q CA 1.969 57.801 55.803 0.049 0.000 0.850 232 Q CB -0.250 28.506 28.738 0.030 0.000 0.901 232 Q HN 0.664 nan 8.270 nan 0.000 0.422 233 A N -0.240 122.589 122.820 0.015 0.000 1.873 233 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 233 A C 2.180 179.760 177.584 -0.007 0.000 1.186 233 A CA 1.515 53.549 52.037 -0.006 0.000 0.616 233 A CB -0.723 18.289 19.000 0.020 0.000 0.823 233 A HN 0.300 nan 8.150 nan 0.000 0.442 234 V N 0.079 119.977 119.914 -0.027 0.000 2.407 234 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 234 V C 2.517 178.581 176.094 -0.050 0.000 1.055 234 V CA 2.148 64.383 62.300 -0.108 0.000 1.049 234 V CB -0.983 30.472 31.823 -0.613 0.000 0.662 234 V HN 0.633 nan 8.190 nan 0.000 0.455 235 Q N -0.208 119.590 119.800 -0.002 0.000 2.291 235 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 235 Q C 2.316 178.294 176.000 -0.036 0.000 0.976 235 Q CA 1.358 57.181 55.803 0.033 0.000 0.875 235 Q CB -0.351 28.428 28.738 0.068 0.000 0.927 235 Q HN 0.702 nan 8.270 nan 0.000 0.450 236 A N -0.360 122.380 122.820 -0.133 0.000 2.067 236 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 236 A C 1.115 178.485 177.584 -0.356 0.000 1.158 236 A CA 1.096 52.969 52.037 -0.274 0.000 0.661 236 A CB -0.242 18.507 19.000 -0.418 0.000 0.801 236 A HN 0.369 nan 8.150 nan 0.000 0.452 237 Y N -1.672 118.606 120.300 -0.036 0.000 2.422 237 Y HA 0.272 4.822 4.550 -0.000 0.000 0.291 237 Y C 0.505 176.388 175.900 -0.028 0.000 1.144 237 Y CA 0.172 58.252 58.100 -0.035 0.000 1.208 237 Y CB 0.476 38.901 38.460 -0.059 0.000 1.195 237 Y HN -0.047 nan 8.280 nan 0.000 0.535 238 V N 2.233 122.220 119.914 0.122 0.000 2.340 238 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 238 V C -2.073 174.069 176.094 0.080 0.000 1.017 238 V CA -1.468 60.880 62.300 0.079 0.000 0.820 238 V CB 1.427 33.287 31.823 0.062 0.000 1.028 238 V HN -0.001 nan 8.190 nan 0.000 0.436 239 P HA -0.086 nan 4.420 nan 0.000 0.218 239 P C 1.537 178.878 177.300 0.068 0.000 1.148 239 P CA 1.241 64.371 63.100 0.050 0.000 0.822 239 P CB 0.325 32.038 31.700 0.022 0.000 0.784 240 G N -2.531 106.309 108.800 0.067 0.000 3.088 240 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 240 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 240 G C -0.198 174.766 174.900 0.106 0.000 1.173 240 G CA -0.145 44.992 45.100 0.061 0.000 0.779 240 G HN 0.248 nan 8.290 nan 0.000 0.540 241 Y N 2.563 122.866 120.300 0.006 0.000 2.359 241 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 241 Y C 0.611 176.516 175.900 0.009 0.000 1.058 241 Y CA -0.950 57.156 58.100 0.010 0.000 1.244 241 Y CB 0.356 38.828 38.460 0.019 0.000 1.187 241 Y HN 0.320 nan 8.280 nan 0.000 0.510 242 R N 5.011 125.347 120.500 -0.273 0.000 2.690 242 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 242 R C -2.019 174.134 176.300 -0.245 0.000 1.037 242 R CA -1.135 54.856 56.100 -0.181 0.000 0.877 242 R CB 0.915 31.182 30.300 -0.055 0.000 1.255 242 R HN 0.641 nan 8.270 nan 0.000 0.467 243 L N 1.864 122.998 121.223 -0.147 0.000 2.456 243 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 243 L C 1.181 178.013 176.870 -0.064 0.000 1.189 243 L CA -0.137 54.642 54.840 -0.101 0.000 0.846 243 L CB 0.627 42.658 42.059 -0.046 0.000 1.111 243 L HN 0.807 nan 8.230 nan 0.000 0.475 244 K N 1.369 121.748 120.400 -0.035 0.000 2.334 244 K HA 0.118 4.438 4.320 -0.000 0.000 0.195 244 K C 0.147 176.728 176.600 -0.032 0.000 1.045 244 K CA 0.794 57.066 56.287 -0.025 0.000 1.004 244 K CB 0.568 33.063 32.500 -0.007 0.000 0.837 244 K HN 0.477 nan 8.250 nan 0.000 0.510 245 Q N 0.222 120.017 119.800 -0.009 0.000 2.501 245 Q HA 0.270 4.610 4.340 -0.000 0.000 0.288 245 Q C -0.947 175.051 176.000 -0.002 0.000 1.051 245 Q CA -0.837 54.940 55.803 -0.044 0.000 0.788 245 Q CB 1.422 30.071 28.738 -0.148 0.000 1.469 245 Q HN 0.095 nan 8.270 nan 0.000 0.416 246 Q N 0.405 120.194 119.800 -0.018 0.000 2.454 246 Q HA 0.221 4.561 4.340 -0.000 0.000 0.247 246 Q C -0.081 175.914 176.000 -0.009 0.000 1.028 246 Q CA -0.147 55.654 55.803 -0.002 0.000 0.910 246 Q CB 0.537 29.280 28.738 0.007 0.000 1.276 246 Q HN 0.367 nan 8.270 nan 0.000 0.489 247 V N 2.940 122.824 119.914 -0.049 0.000 2.673 247 V HA -0.085 4.034 4.120 -0.000 0.000 0.303 247 V C 0.489 176.381 176.094 -0.336 0.000 1.046 247 V CA 0.289 62.468 62.300 -0.202 0.000 1.126 247 V CB 0.374 32.034 31.823 -0.272 0.000 0.934 247 V HN 0.567 nan 8.190 nan 0.000 0.487 248 Q N 3.415 123.011 119.800 -0.341 0.000 2.266 248 Q HA 0.621 4.961 4.340 -0.000 0.000 0.261 248 Q C -1.120 174.591 176.000 -0.481 0.000 0.985 248 Q CA -0.326 55.338 55.803 -0.231 0.000 0.873 248 Q CB 2.213 30.982 28.738 0.052 0.000 1.306 248 Q HN 0.594 nan 8.270 nan 0.000 0.447 249 F N 0.363 120.371 119.950 0.097 0.000 2.576 249 F HA 0.402 4.929 4.527 -0.000 0.000 0.313 249 F C -0.085 175.760 175.800 0.075 0.000 1.078 249 F CA -0.750 57.300 58.000 0.082 0.000 0.921 249 F CB 2.152 41.189 39.000 0.061 0.000 1.232 249 F HN 0.251 nan 8.300 nan 0.000 0.459 250 D N 2.029 122.595 120.400 0.277 0.000 2.788 250 D HA 0.343 4.983 4.640 -0.000 0.000 0.247 250 D C -1.029 175.362 176.300 0.152 0.000 1.236 250 D CA -0.238 53.866 54.000 0.174 0.000 0.898 250 D CB 3.017 43.890 40.800 0.122 0.000 1.401 250 D HN 0.115 nan 8.370 nan 0.000 0.549 251 V N 2.980 122.962 119.914 0.113 0.000 2.583 251 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 251 V C 0.551 176.691 176.094 0.076 0.000 1.051 251 V CA -0.200 62.151 62.300 0.085 0.000 1.010 251 V CB 1.142 32.999 31.823 0.056 0.000 0.988 251 V HN 0.408 nan 8.190 nan 0.000 0.478 252 I N 7.263 127.880 120.570 0.078 0.000 2.405 252 I HA 0.340 4.510 4.170 -0.000 0.000 0.280 252 I C -2.313 173.840 176.117 0.060 0.000 1.027 252 I CA -1.905 59.437 61.300 0.069 0.000 1.161 252 I CB 1.789 39.841 38.000 0.086 0.000 1.300 252 I HN 0.462 nan 8.210 nan 0.000 0.463 253 P HA 0.066 nan 4.420 nan 0.000 0.272 253 P C 0.436 177.754 177.300 0.030 0.000 1.223 253 P CA -0.181 62.940 63.100 0.034 0.000 0.784 253 P CB 1.092 32.807 31.700 0.025 0.000 0.923 254 E N 1.728 121.943 120.200 0.026 0.000 2.268 254 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 254 E C 1.454 178.056 176.600 0.004 0.000 0.995 254 E CA 1.527 57.936 56.400 0.015 0.000 0.836 254 E CB -0.669 29.041 29.700 0.016 0.000 0.763 254 E HN 0.399 nan 8.360 nan 0.000 0.491 255 S N -1.021 114.683 115.700 0.006 0.000 2.561 255 S HA 0.203 4.673 4.470 -0.000 0.000 0.225 255 S C 0.890 175.490 174.600 -0.000 0.000 0.977 255 S CA 0.240 58.441 58.200 0.001 0.000 0.926 255 S CB 0.281 63.484 63.200 0.004 0.000 0.769 255 S HN 0.293 nan 8.310 nan 0.000 0.533 256 A N 2.074 124.896 122.820 0.003 0.000 3.307 256 A HA 0.557 4.877 4.320 -0.000 0.000 0.289 256 A C -2.905 174.683 177.584 0.006 0.000 1.138 256 A CA -1.159 50.880 52.037 0.002 0.000 0.860 256 A CB 0.594 19.598 19.000 0.007 0.000 1.318 256 A HN 0.370 nan 8.150 nan 0.000 0.551 257 P HA 0.375 nan 4.420 nan 0.000 0.274 257 P C -0.450 176.852 177.300 0.003 0.000 1.246 257 P CA -0.340 62.759 63.100 -0.000 0.000 0.795 257 P CB 1.164 32.842 31.700 -0.037 0.000 1.006 258 L N 1.971 123.214 121.223 0.033 0.000 2.264 258 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 258 L C 0.260 177.147 176.870 0.029 0.000 1.044 258 L CA -0.324 54.538 54.840 0.037 0.000 0.807 258 L CB -0.215 41.887 42.059 0.071 0.000 1.192 258 L HN 0.355 nan 8.230 nan 0.000 0.425 259 N N 6.343 125.036 118.700 -0.012 0.000 2.411 259 N HA 0.215 4.955 4.740 -0.000 0.000 0.259 259 N C -1.105 174.393 175.510 -0.020 0.000 1.103 259 N CA -0.321 52.707 53.050 -0.036 0.000 0.954 259 N CB 0.558 39.019 38.487 -0.044 0.000 1.085 259 N HN 0.641 nan 8.380 nan 0.000 0.485 260 I N 5.774 126.347 120.570 0.004 0.000 2.359 260 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 260 I C -2.011 174.095 176.117 -0.020 0.000 1.018 260 I CA -2.196 59.086 61.300 -0.031 0.000 1.173 260 I CB 1.863 39.832 38.000 -0.052 0.000 1.326 260 I HN 0.333 nan 8.210 nan 0.000 0.462 261 P HA 0.012 nan 4.420 nan 0.000 0.262 261 P C 0.884 178.180 177.300 -0.007 0.000 1.199 261 P CA 0.766 63.853 63.100 -0.022 0.000 0.763 261 P CB 0.828 32.517 31.700 -0.018 0.000 0.790 262 G N 2.539 111.332 108.800 -0.011 0.000 2.212 262 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 262 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 262 G C 0.394 175.308 174.900 0.022 0.000 0.978 262 G CA 0.403 45.505 45.100 0.003 0.000 0.632 262 G HN 0.541 nan 8.290 nan 0.000 0.537 263 L N -0.271 120.976 121.223 0.040 0.000 2.435 263 L HA 0.724 5.064 4.340 -0.000 0.000 0.195 263 L C 1.332 178.248 176.870 0.076 0.000 1.072 263 L CA 2.540 57.453 54.840 0.121 0.000 0.833 263 L CB 0.399 42.576 42.059 0.197 0.000 1.081 263 L HN 1.166 nan 8.230 nan 0.000 0.485 264 G N -0.757 107.988 108.800 -0.092 0.000 2.320 264 G HA2 0.320 4.280 3.960 -0.000 0.000 0.296 264 G HA3 0.320 4.280 3.960 -0.000 0.000 0.296 264 G C -1.482 172.975 174.900 -0.738 0.000 1.306 264 G CA -0.973 43.733 45.100 -0.656 0.000 0.836 264 G HN -0.062 nan 8.290 nan 0.000 0.517 265 R N 0.006 119.978 120.500 -0.880 0.000 2.358 265 R HA 0.524 4.864 4.340 -0.000 0.000 0.309 265 R C -1.297 174.655 176.300 -0.580 0.000 1.026 265 R CA -0.337 55.465 56.100 -0.497 0.000 0.909 265 R CB 1.022 31.156 30.300 -0.276 0.000 1.153 265 R HN 0.283 nan 8.270 nan 0.000 0.515 266 F N 0.464 120.334 119.950 -0.134 0.000 2.523 266 F HA 0.541 5.068 4.527 0.000 0.000 0.329 266 F C 0.787 176.534 175.800 -0.090 0.000 1.061 266 F CA -0.543 57.346 58.000 -0.185 0.000 0.967 266 F CB 2.076 40.936 39.000 -0.233 0.000 1.218 266 F HN 0.363 nan 8.300 nan 0.000 0.480 267 S N -0.233 115.552 115.700 0.142 0.000 2.618 267 S HA 0.964 5.434 4.470 -0.000 0.000 0.277 267 S C -0.388 174.316 174.600 0.173 0.000 1.138 267 S CA -0.140 58.134 58.200 0.122 0.000 0.844 267 S CB 1.968 65.209 63.200 0.070 0.000 1.127 267 S HN 1.518 nan 8.310 nan 0.000 0.474 268 G N 0.313 109.198 108.800 0.141 0.000 1.894 268 G HA2 0.263 4.223 3.960 -0.000 0.000 0.076 268 G HA3 0.263 4.223 3.960 -0.000 0.000 0.076 268 G C -1.775 173.197 174.900 0.120 0.000 0.954 268 G CA -0.014 45.171 45.100 0.143 0.000 1.214 268 G HN 1.541 nan 8.290 nan 0.000 0.409 269 L N 0.873 122.178 121.223 0.137 0.000 2.422 269 L HA 0.826 5.166 4.340 -0.000 0.000 0.264 269 L C -0.519 176.453 176.870 0.171 0.000 0.984 269 L CA -0.739 54.188 54.840 0.145 0.000 0.819 269 L CB 2.103 44.240 42.059 0.130 0.000 1.330 269 L HN 0.711 nan 8.230 nan 0.000 0.410 270 K N 2.974 123.488 120.400 0.189 0.000 2.293 270 K HA 0.602 4.922 4.320 -0.000 0.000 0.267 270 K C -1.245 175.484 176.600 0.214 0.000 1.010 270 K CA -0.289 56.104 56.287 0.176 0.000 0.875 270 K CB 1.096 33.678 32.500 0.135 0.000 1.106 270 K HN 0.749 nan 8.250 nan 0.000 0.450 271 T N 2.196 116.851 114.554 0.167 0.000 2.794 271 T HA 0.284 4.633 4.350 -0.000 0.000 0.280 271 T C -0.854 173.835 174.700 -0.017 0.000 0.987 271 T CA -0.478 61.650 62.100 0.046 0.000 0.993 271 T CB 1.372 70.298 68.868 0.097 0.000 0.939 271 T HN 0.439 nan 8.240 nan 0.000 0.449 272 S N 2.405 118.039 115.700 -0.110 0.000 2.530 272 S HA 0.557 5.026 4.470 -0.000 0.000 0.322 272 S C -0.376 174.065 174.600 -0.264 0.000 1.085 272 S CA -0.710 57.423 58.200 -0.112 0.000 1.096 272 S CB 1.091 64.367 63.200 0.127 0.000 0.988 272 S HN 0.491 nan 8.310 nan 0.000 0.466 273 V N 4.005 123.655 119.914 -0.439 0.000 2.459 273 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 273 V C -1.112 174.669 176.094 -0.521 0.000 1.029 273 V CA -0.626 61.480 62.300 -0.324 0.000 0.874 273 V CB 1.010 32.703 31.823 -0.217 0.000 0.985 273 V HN 0.815 nan 8.190 nan 0.000 0.438 274 F N 5.296 125.144 119.950 -0.170 0.000 2.325 274 F HA 0.604 5.131 4.527 -0.000 0.000 0.369 274 F C 0.031 175.734 175.800 -0.163 0.000 1.095 274 F CA -0.286 57.620 58.000 -0.157 0.000 1.082 274 F CB 1.074 40.004 39.000 -0.116 0.000 1.289 274 F HN 0.227 nan 8.300 nan 0.000 0.462 275 L N 3.302 124.469 121.223 -0.093 0.000 2.358 275 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 275 L C -0.357 176.443 176.870 -0.118 0.000 1.032 275 L CA -0.789 53.944 54.840 -0.178 0.000 0.805 275 L CB 1.831 43.702 42.059 -0.312 0.000 1.253 275 L HN 0.542 nan 8.230 nan 0.000 0.452 276 E N 0.187 120.298 120.200 -0.148 0.000 2.340 276 E HA 0.648 4.998 4.350 -0.000 0.000 0.273 276 E C -1.697 174.847 176.600 -0.094 0.000 0.891 276 E CA -0.910 55.443 56.400 -0.079 0.000 0.757 276 E CB 2.541 32.220 29.700 -0.035 0.000 1.231 276 E HN 0.189 nan 8.360 nan 0.000 0.439 277 V N 1.691 121.593 119.914 -0.020 0.000 2.419 277 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 277 V C -0.410 175.706 176.094 0.037 0.000 1.017 277 V CA -0.725 61.595 62.300 0.034 0.000 0.844 277 V CB 1.106 32.990 31.823 0.101 0.000 1.011 277 V HN 0.807 nan 8.190 nan 0.000 0.429 278 E N 3.327 123.544 120.200 0.029 0.000 2.259 278 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 278 E C 0.427 177.022 176.600 -0.010 0.000 1.027 278 E CA -0.249 56.156 56.400 0.009 0.000 0.838 278 E CB 1.559 31.261 29.700 0.004 0.000 1.066 278 E HN 0.782 nan 8.360 nan 0.000 0.401 279 G N 1.967 110.736 108.800 -0.052 0.000 2.522 279 G HA2 0.412 4.372 3.960 -0.000 0.000 0.304 279 G HA3 0.412 4.372 3.960 -0.000 0.000 0.304 279 G C 0.393 175.202 174.900 -0.150 0.000 1.210 279 G CA -0.001 45.042 45.100 -0.095 0.000 0.960 279 G HN 0.631 nan 8.290 nan 0.000 0.497 280 A N -0.837 121.827 122.820 -0.260 0.000 2.238 280 A HA 0.500 4.820 4.320 -0.000 0.000 0.208 280 A C 1.817 179.173 177.584 -0.380 0.000 1.177 280 A CA 1.437 53.239 52.037 -0.391 0.000 0.804 280 A CB -0.665 17.870 19.000 -0.775 0.000 0.823 280 A HN 2.476 nan 8.150 nan 0.000 0.482 281 A N -0.977 121.680 122.820 -0.273 0.000 2.869 281 A HA -0.234 4.086 4.320 -0.000 0.000 0.280 281 A C 0.944 178.502 177.584 -0.044 0.000 1.458 281 A CA 1.119 53.062 52.037 -0.157 0.000 0.776 281 A CB -2.692 16.241 19.000 -0.112 0.000 1.028 281 A HN 0.661 nan 8.150 nan 0.000 0.547 282 H N -2.561 116.510 119.070 0.001 0.000 2.395 282 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 282 H C 1.634 177.027 175.328 0.109 0.000 1.070 282 H CA 2.388 58.459 56.048 0.038 0.000 1.356 282 H CB -0.060 29.720 29.762 0.029 0.000 1.401 282 H HN 0.873 nan 8.280 nan 0.000 0.524 283 Y N -0.307 120.031 120.300 0.063 0.000 2.972 283 Y HA 0.290 4.840 4.550 -0.000 0.000 0.229 283 Y C 0.727 176.611 175.900 -0.026 0.000 0.980 283 Y CA -0.195 57.914 58.100 0.015 0.000 1.475 283 Y CB 0.049 38.515 38.460 0.010 0.000 1.459 283 Y HN -0.157 nan 8.280 nan 0.000 0.460 284 L N 1.872 122.985 121.223 -0.184 0.000 2.448 284 L HA 0.362 4.702 4.340 -0.000 0.000 0.258 284 L C -2.041 174.652 176.870 -0.295 0.000 1.104 284 L CA -2.000 52.653 54.840 -0.311 0.000 0.800 284 L CB 0.508 42.380 42.059 -0.311 0.000 1.241 284 L HN 0.034 nan 8.230 nan 0.000 0.472 285 P HA 0.054 nan 4.420 nan 0.000 0.275 285 P C -0.057 176.991 177.300 -0.420 0.000 1.270 285 P CA -0.251 62.672 63.100 -0.296 0.000 0.791 285 P CB 0.475 32.127 31.700 -0.079 0.000 1.089 286 A N 0.156 122.853 122.820 -0.204 0.000 2.070 286 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 286 A C 1.919 179.428 177.584 -0.126 0.000 1.159 286 A CA 1.576 53.525 52.037 -0.147 0.000 0.656 286 A CB -1.838 17.131 19.000 -0.051 0.000 0.800 286 A HN 0.752 nan 8.150 nan 0.000 0.453 287 Y N -1.960 118.327 120.300 -0.022 0.000 2.403 287 Y HA 0.271 4.821 4.550 -0.000 0.000 0.291 287 Y C 1.477 177.371 175.900 -0.010 0.000 1.143 287 Y CA 0.283 58.373 58.100 -0.016 0.000 1.257 287 Y CB -0.555 37.894 38.460 -0.018 0.000 0.984 287 Y HN 0.192 nan 8.280 nan 0.000 0.550 288 A N 1.542 124.081 122.820 -0.469 0.000 3.135 288 A HA 0.453 4.773 4.320 -0.000 0.000 0.253 288 A C 1.809 179.333 177.584 -0.100 0.000 1.638 288 A CA 0.217 52.116 52.037 -0.230 0.000 1.295 288 A CB -1.270 17.492 19.000 -0.397 0.000 1.106 288 A HN 0.622 nan 8.150 nan 0.000 0.648 289 G N 0.737 109.519 108.800 -0.029 0.000 2.598 289 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 289 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 289 G C 1.095 176.016 174.900 0.034 0.000 1.131 289 G CA 0.780 45.882 45.100 0.002 0.000 0.785 289 G HN 0.870 nan 8.290 nan 0.000 0.539 290 N N 0.366 119.091 118.700 0.042 0.000 2.223 290 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 290 N C 1.957 177.494 175.510 0.045 0.000 1.016 290 N CA 0.675 53.759 53.050 0.058 0.000 0.863 290 N CB -0.266 38.261 38.487 0.068 0.000 0.983 290 N HN 0.339 nan 8.380 nan 0.000 0.429 291 L N 0.433 121.671 121.223 0.025 0.000 2.023 291 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 291 L C 1.656 178.535 176.870 0.015 0.000 1.073 291 L CA 1.413 56.269 54.840 0.025 0.000 0.745 291 L CB -0.633 41.443 42.059 0.028 0.000 0.900 291 L HN 0.080 nan 8.230 nan 0.000 0.435 292 D N 0.485 120.888 120.400 0.006 0.000 2.116 292 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 292 D C 1.972 178.277 176.300 0.007 0.000 0.998 292 D CA 1.307 55.309 54.000 0.005 0.000 0.836 292 D CB -0.205 40.590 40.800 -0.009 0.000 0.951 292 D HN 0.164 nan 8.370 nan 0.000 0.449 293 I N -0.158 120.426 120.570 0.022 0.000 2.454 293 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 293 I C 1.867 177.972 176.117 -0.020 0.000 1.156 293 I CA 1.042 62.348 61.300 0.011 0.000 1.433 293 I CB -0.056 37.979 38.000 0.059 0.000 1.082 293 I HN -0.004 nan 8.210 nan 0.000 0.432 294 M N -0.358 119.238 119.600 -0.007 0.000 2.216 294 M HA -0.077 4.402 4.480 -0.000 0.000 0.264 294 M C 2.353 178.631 176.300 -0.037 0.000 1.080 294 M CA 2.366 57.655 55.300 -0.018 0.000 1.153 294 M CB -1.091 31.513 32.600 0.007 0.000 1.356 294 M HN 0.355 nan 8.290 nan 0.000 0.432 295 T N -2.258 112.275 114.554 -0.035 0.000 2.821 295 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 295 T C 1.983 176.635 174.700 -0.079 0.000 1.046 295 T CA 1.790 63.847 62.100 -0.072 0.000 1.139 295 T CB -0.994 67.833 68.868 -0.068 0.000 0.871 295 T HN 0.373 nan 8.240 nan 0.000 0.454 296 S N 1.771 117.443 115.700 -0.046 0.000 2.382 296 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 296 S C 2.590 177.120 174.600 -0.117 0.000 1.027 296 S CA 0.941 59.119 58.200 -0.037 0.000 0.991 296 S CB -0.786 62.427 63.200 0.021 0.000 0.823 296 S HN 0.777 nan 8.310 nan 0.000 0.469 297 A N 1.562 124.293 122.820 -0.147 0.000 1.873 297 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 297 A C 2.363 179.879 177.584 -0.114 0.000 1.186 297 A CA 1.654 53.567 52.037 -0.206 0.000 0.616 297 A CB -1.095 17.809 19.000 -0.161 0.000 0.823 297 A HN 0.511 nan 8.150 nan 0.000 0.442 298 A N -0.687 122.107 122.820 -0.045 0.000 1.902 298 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 298 A C 2.122 179.779 177.584 0.122 0.000 1.181 298 A CA 1.734 53.812 52.037 0.068 0.000 0.623 298 A CB -0.575 18.468 19.000 0.070 0.000 0.818 298 A HN 0.620 nan 8.150 nan 0.000 0.443 299 L N -0.281 120.923 121.223 -0.031 0.000 2.056 299 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 299 L C 2.650 179.539 176.870 0.031 0.000 1.078 299 L CA 2.026 56.856 54.840 -0.017 0.000 0.749 299 L CB -0.892 41.114 42.059 -0.089 0.000 0.901 299 L HN 0.336 nan 8.230 nan 0.000 0.433 300 A N -1.639 121.166 122.820 -0.025 0.000 1.933 300 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 300 A C 2.240 179.816 177.584 -0.013 0.000 1.175 300 A CA 2.245 54.268 52.037 -0.023 0.000 0.628 300 A CB -1.111 17.734 19.000 -0.257 0.000 0.814 300 A HN 0.505 nan 8.150 nan 0.000 0.444 301 T N 0.159 114.707 114.554 -0.011 0.000 2.737 301 T HA 0.018 4.368 4.350 -0.000 0.000 0.265 301 T C 2.244 176.973 174.700 0.047 0.000 1.038 301 T CA 1.581 63.694 62.100 0.023 0.000 1.144 301 T CB -0.426 68.468 68.868 0.044 0.000 0.866 301 T HN 0.583 nan 8.240 nan 0.000 0.434 302 A N 1.471 124.331 122.820 0.065 0.000 1.969 302 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 302 A C 2.294 179.760 177.584 -0.198 0.000 1.169 302 A CA 1.082 53.068 52.037 -0.084 0.000 0.635 302 A CB -0.353 18.539 19.000 -0.181 0.000 0.810 302 A HN 0.359 nan 8.150 nan 0.000 0.445 303 E N -0.429 119.730 120.200 -0.068 0.000 2.077 303 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 303 E C 2.221 178.749 176.600 -0.121 0.000 0.989 303 E CA 1.389 57.776 56.400 -0.023 0.000 0.800 303 E CB -0.180 29.587 29.700 0.112 0.000 0.746 303 E HN 0.516 nan 8.360 nan 0.000 0.452 304 R N 0.644 121.102 120.500 -0.070 0.000 2.115 304 R HA 0.012 4.351 4.340 -0.000 0.000 0.226 304 R C 2.251 178.506 176.300 -0.076 0.000 1.100 304 R CA 1.062 57.105 56.100 -0.095 0.000 0.980 304 R CB -0.262 30.023 30.300 -0.023 0.000 0.875 304 R HN 0.105 nan 8.270 nan 0.000 0.445 305 M N -0.608 118.997 119.600 0.007 0.000 2.086 305 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 305 M C 2.234 178.601 176.300 0.111 0.000 1.067 305 M CA 1.946 57.305 55.300 0.098 0.000 1.116 305 M CB -0.295 32.466 32.600 0.269 0.000 1.348 305 M HN 0.312 nan 8.290 nan 0.000 0.407 306 A N -0.279 122.597 122.820 0.093 0.000 1.877 306 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 306 A C 1.998 179.508 177.584 -0.124 0.000 1.186 306 A CA 1.896 53.989 52.037 0.093 0.000 0.620 306 A CB -0.941 18.080 19.000 0.035 0.000 0.822 306 A HN 0.580 nan 8.150 nan 0.000 0.443 307 Q N 0.442 119.954 119.800 -0.480 0.000 2.045 307 Q HA -0.250 4.089 4.340 -0.000 0.000 0.206 307 Q C 2.300 178.150 176.000 -0.248 0.000 0.991 307 Q CA 2.991 58.381 55.803 -0.689 0.000 0.851 307 Q CB -0.280 27.933 28.738 -0.874 0.000 0.911 307 Q HN 0.791 nan 8.270 nan 0.000 0.418 308 S N -0.178 115.431 115.700 -0.153 0.000 2.370 308 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 308 S C 1.929 176.508 174.600 -0.035 0.000 1.033 308 S CA 1.693 59.851 58.200 -0.070 0.000 1.011 308 S CB -0.416 62.758 63.200 -0.043 0.000 0.852 308 S HN 0.442 nan 8.310 nan 0.000 0.457 309 M N 0.471 120.064 119.600 -0.012 0.000 2.319 309 M HA 0.206 4.686 4.480 -0.000 0.000 0.265 309 M C 1.706 178.016 176.300 0.016 0.000 1.068 309 M CA 0.995 56.299 55.300 0.008 0.000 1.118 309 M CB -0.360 32.256 32.600 0.028 0.000 1.395 309 M HN 0.283 nan 8.290 nan 0.000 0.435 310 L N -0.839 120.397 121.223 0.021 0.000 2.529 310 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 310 L C 0.174 177.068 176.870 0.040 0.000 1.113 310 L CA 0.656 55.526 54.840 0.050 0.000 0.861 310 L CB -0.047 42.078 42.059 0.110 0.000 1.012 310 L HN 0.298 nan 8.230 nan 0.000 0.461 311 N N -0.328 118.380 118.700 0.013 0.000 2.547 311 N HA 0.308 5.048 4.740 -0.000 0.000 0.285 311 N C 0.094 175.605 175.510 0.001 0.000 1.600 311 N CA -0.161 52.898 53.050 0.016 0.000 0.872 311 N CB 0.977 39.478 38.487 0.024 0.000 1.412 311 N HN 0.100 nan 8.380 nan 0.000 0.489 312 A N 0.000 122.818 122.820 -0.003 0.000 2.254 312 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 312 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 312 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486