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 2x86_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.873 125.504 120.570 0.101 0.000 2.569 2 I HA 0.546 4.716 4.170 -0.000 0.000 0.296 2 I C -0.889 175.287 176.117 0.098 0.000 1.028 2 I CA -0.812 60.567 61.300 0.131 0.000 1.082 2 I CB 2.311 40.427 38.000 0.194 0.000 1.264 2 I HN 0.614 nan 8.210 nan 0.000 0.429 3 I N 6.129 126.758 120.570 0.098 0.000 2.378 3 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 3 I C -0.786 175.378 176.117 0.079 0.000 0.992 3 I CA -0.790 60.511 61.300 0.003 0.000 1.154 3 I CB 1.790 39.737 38.000 -0.088 0.000 1.315 3 I HN 0.130 nan 8.210 nan 0.000 0.448 4 V N 4.704 124.620 119.914 0.005 0.000 2.325 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 4 V C 0.378 176.441 176.094 -0.051 0.000 1.016 4 V CA -0.662 61.668 62.300 0.049 0.000 0.818 4 V CB 1.372 33.202 31.823 0.011 0.000 1.019 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 T N 0.920 115.471 114.554 -0.004 0.000 2.904 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 5 T C 1.236 175.932 174.700 -0.008 0.000 1.018 5 T CA 0.530 62.611 62.100 -0.030 0.000 1.075 5 T CB 1.411 70.373 68.868 0.158 0.000 0.986 5 T HN 1.838 nan 8.240 nan 0.000 0.523 6 G N 1.256 110.031 108.800 -0.040 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.108 175.988 174.900 -0.034 0.000 0.997 6 G CA 0.346 45.426 45.100 -0.033 0.000 0.708 6 G HN 1.487 nan 8.290 nan 0.000 0.520 7 G N -0.050 108.727 108.800 -0.037 0.000 2.479 7 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 7 G C 1.567 176.454 174.900 -0.022 0.000 1.115 7 G CA 1.989 47.067 45.100 -0.036 0.000 0.757 7 G HN 1.647 nan 8.290 nan 0.000 0.560 8 A N -0.199 122.617 122.820 -0.005 0.000 2.348 8 A HA 0.612 4.932 4.320 -0.000 0.000 0.224 8 A C 1.506 178.999 177.584 -0.151 0.000 1.227 8 A CA 0.759 52.769 52.037 -0.044 0.000 0.885 8 A CB 0.053 19.056 19.000 0.004 0.000 0.933 8 A HN 0.498 nan 8.150 nan 0.000 0.506 9 G N -1.765 106.977 108.800 -0.096 0.000 2.525 9 G HA2 0.359 4.319 3.960 -0.000 0.000 0.287 9 G HA3 0.359 4.319 3.960 -0.000 0.000 0.287 9 G C 0.645 175.609 174.900 0.106 0.000 1.350 9 G CA -0.124 44.949 45.100 -0.045 0.000 1.039 9 G HN 0.100 nan 8.290 nan 0.000 0.513 10 F N -0.057 119.944 119.950 0.085 0.000 1.997 10 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 10 F C 2.503 178.200 175.800 -0.170 0.000 1.160 10 F CA 1.447 59.426 58.000 -0.035 0.000 1.176 10 F CB -0.622 38.312 39.000 -0.109 0.000 0.964 10 F HN 0.216 nan 8.300 nan 0.000 0.484 11 I N 0.243 120.508 120.570 -0.508 0.000 2.252 11 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 11 I C 2.734 178.606 176.117 -0.408 0.000 1.102 11 I CA 1.294 62.171 61.300 -0.705 0.000 1.385 11 I CB -1.358 36.256 38.000 -0.643 0.000 1.064 11 I HN 0.353 nan 8.210 nan 0.000 0.414 12 G N 0.949 109.613 108.800 -0.228 0.000 2.476 12 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 12 G C 1.806 176.600 174.900 -0.177 0.000 1.164 12 G CA 1.320 46.324 45.100 -0.160 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.748 116.358 115.700 -0.150 0.000 2.399 13 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 13 S C 2.044 176.533 174.600 -0.184 0.000 1.022 13 S CA 1.364 59.487 58.200 -0.129 0.000 0.983 13 S CB -0.434 62.716 63.200 -0.082 0.000 0.803 13 S HN 0.416 nan 8.310 nan 0.000 0.480 14 N N 1.556 120.093 118.700 -0.272 0.000 2.244 14 N HA 0.096 4.836 4.740 -0.000 0.000 0.183 14 N C 1.754 177.075 175.510 -0.314 0.000 1.016 14 N CA 1.367 54.219 53.050 -0.330 0.000 0.866 14 N CB -0.293 37.903 38.487 -0.484 0.000 0.980 14 N HN 0.486 nan 8.380 nan 0.000 0.430 15 I N 0.750 121.117 120.570 -0.338 0.000 2.252 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 15 I C 2.178 178.109 176.117 -0.311 0.000 1.102 15 I CA 0.698 61.764 61.300 -0.389 0.000 1.385 15 I CB -0.272 37.420 38.000 -0.513 0.000 1.064 15 I HN -0.117 nan 8.210 nan 0.000 0.414 16 V N 1.180 120.957 119.914 -0.227 0.000 2.287 16 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 16 V C 2.573 178.594 176.094 -0.122 0.000 1.053 16 V CA 2.060 64.273 62.300 -0.145 0.000 1.027 16 V CB -0.780 30.987 31.823 -0.095 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.151 120.472 120.400 -0.131 0.000 2.032 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 17 K C 2.231 178.769 176.600 -0.103 0.000 1.048 17 K CA 1.685 57.911 56.287 -0.102 0.000 0.927 17 K CB -0.354 32.078 32.500 -0.113 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.444 124.178 122.820 -0.143 0.000 1.908 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 18 A C 2.172 179.699 177.584 -0.096 0.000 1.181 18 A CA 1.375 53.336 52.037 -0.127 0.000 0.627 18 A CB -0.593 18.306 19.000 -0.169 0.000 0.818 18 A HN 0.325 nan 8.150 nan 0.000 0.445 19 L N -0.546 120.609 121.223 -0.114 0.000 2.046 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 19 L C 2.413 179.262 176.870 -0.035 0.000 1.077 19 L CA 1.673 56.473 54.840 -0.068 0.000 0.747 19 L CB -0.722 41.293 42.059 -0.072 0.000 0.896 19 L HN 0.508 nan 8.230 nan 0.000 0.432 20 N N -0.146 118.530 118.700 -0.039 0.000 2.061 20 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 20 N C 1.287 176.788 175.510 -0.014 0.000 1.030 20 N CA 1.489 54.527 53.050 -0.019 0.000 0.856 20 N CB -0.113 38.363 38.487 -0.018 0.000 1.023 20 N HN 0.321 nan 8.380 nan 0.000 0.424 21 D N 0.695 121.081 120.400 -0.024 0.000 2.218 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 21 D C 1.056 177.351 176.300 -0.009 0.000 0.976 21 D CA 1.092 55.082 54.000 -0.016 0.000 0.853 21 D CB -0.021 40.765 40.800 -0.024 0.000 0.939 21 D HN 0.255 nan 8.370 nan 0.000 0.481 22 K N -0.491 119.903 120.400 -0.010 0.000 2.458 22 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 22 K C 0.924 177.527 176.600 0.005 0.000 1.024 22 K CA 0.346 56.633 56.287 -0.000 0.000 1.108 22 K CB 0.745 33.247 32.500 0.004 0.000 0.846 22 K HN 0.112 nan 8.250 nan 0.000 0.518 23 G N 1.844 110.647 108.800 0.004 0.000 2.143 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G C 0.074 174.982 174.900 0.014 0.000 0.981 23 G CA -0.227 44.879 45.100 0.009 0.000 0.665 23 G HN 0.269 nan 8.290 nan 0.000 0.528 24 I N 1.635 122.213 120.570 0.013 0.000 2.315 24 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 24 I C 1.412 177.540 176.117 0.017 0.000 1.006 24 I CA 0.347 61.660 61.300 0.021 0.000 1.265 24 I CB 1.639 39.656 38.000 0.029 0.000 1.387 24 I HN 0.234 nan 8.210 nan 0.000 0.475 25 T N -0.900 113.668 114.554 0.024 0.000 3.016 25 T HA 0.082 4.432 4.350 -0.000 0.000 0.271 25 T C 0.548 175.267 174.700 0.031 0.000 0.968 25 T CA -0.253 61.861 62.100 0.023 0.000 0.891 25 T CB 0.024 68.905 68.868 0.023 0.000 1.149 25 T HN 0.368 nan 8.240 nan 0.000 0.524 26 D N 1.945 122.368 120.400 0.038 0.000 2.671 26 D HA 0.303 4.943 4.640 -0.000 0.000 0.228 26 D C -0.555 175.775 176.300 0.050 0.000 1.102 26 D CA -0.254 53.774 54.000 0.046 0.000 1.044 26 D CB -0.706 40.125 40.800 0.051 0.000 1.113 26 D HN 0.553 nan 8.370 nan 0.000 0.480 27 I N 2.024 122.618 120.570 0.040 0.000 2.474 27 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 27 I C -0.389 175.738 176.117 0.017 0.000 1.005 27 I CA -1.253 60.066 61.300 0.032 0.000 1.113 27 I CB 2.230 40.242 38.000 0.020 0.000 1.289 27 I HN -0.002 nan 8.210 nan 0.000 0.436 28 L N 7.911 129.125 121.223 -0.014 0.000 2.272 28 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 28 L C -0.783 176.005 176.870 -0.138 0.000 1.032 28 L CA -0.251 54.545 54.840 -0.073 0.000 0.810 28 L CB 1.375 43.361 42.059 -0.121 0.000 1.205 28 L HN 0.319 nan 8.230 nan 0.000 0.422 29 V N 6.187 126.032 119.914 -0.114 0.000 2.407 29 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 29 V C -0.198 175.674 176.094 -0.370 0.000 1.037 29 V CA -0.505 61.715 62.300 -0.134 0.000 0.900 29 V CB 1.648 33.505 31.823 0.055 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.131 124.795 119.914 -0.417 0.000 2.417 30 V HA 0.629 4.749 4.120 -0.000 0.000 0.291 30 V C -0.207 175.711 176.094 -0.293 0.000 1.024 30 V CA -0.199 61.777 62.300 -0.540 0.000 0.861 30 V CB 1.575 32.940 31.823 -0.764 0.000 0.985 30 V HN 0.987 nan 8.190 nan 0.000 0.436 31 D N 3.084 123.331 120.400 -0.255 0.000 2.970 31 D HA 0.266 4.906 4.640 -0.000 0.000 0.344 31 D C -1.712 174.639 176.300 0.084 0.000 1.365 31 D CA -0.513 53.482 54.000 -0.008 0.000 0.910 31 D CB 2.282 43.167 40.800 0.142 0.000 1.445 31 D HN 0.519 nan 8.370 nan 0.000 0.532 32 N N 1.219 119.995 118.700 0.127 0.000 2.576 32 N HA 0.234 4.974 4.740 -0.000 0.000 0.269 32 N C -0.869 174.719 175.510 0.130 0.000 1.058 32 N CA -0.296 52.837 53.050 0.138 0.000 0.860 32 N CB 0.891 39.435 38.487 0.095 0.000 1.249 32 N HN 0.245 nan 8.380 nan 0.000 0.525 33 L N 3.015 124.334 121.223 0.159 0.000 2.685 33 L HA 0.336 4.676 4.340 -0.000 0.000 0.233 33 L C 1.838 178.735 176.870 0.046 0.000 1.173 33 L CA 0.189 55.071 54.840 0.070 0.000 0.961 33 L CB -0.367 41.677 42.059 -0.024 0.000 1.217 33 L HN 0.582 nan 8.230 nan 0.000 0.478 34 K N 0.515 120.951 120.400 0.060 0.000 2.034 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 34 K C 0.653 177.276 176.600 0.039 0.000 1.051 34 K CA 1.734 58.048 56.287 0.046 0.000 0.931 34 K CB -0.328 32.200 32.500 0.046 0.000 0.715 34 K HN 0.314 nan 8.250 nan 0.000 0.446 35 D N -0.380 120.046 120.400 0.043 0.000 2.383 35 D HA 0.110 4.750 4.640 -0.000 0.000 0.245 35 D C 1.008 177.339 176.300 0.051 0.000 1.263 35 D CA 0.299 54.328 54.000 0.049 0.000 0.936 35 D CB 0.627 41.463 40.800 0.059 0.000 1.053 35 D HN 0.341 nan 8.370 nan 0.000 0.507 36 G N 2.599 111.434 108.800 0.058 0.000 2.479 36 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 36 G C 1.464 176.479 174.900 0.193 0.000 1.115 36 G CA 1.267 46.415 45.100 0.080 0.000 0.757 36 G HN 0.594 nan 8.290 nan 0.000 0.560 37 T N -0.845 113.807 114.554 0.165 0.000 2.977 37 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 37 T C 2.017 176.763 174.700 0.076 0.000 1.105 37 T CA 1.213 63.429 62.100 0.193 0.000 1.116 37 T CB -0.220 68.725 68.868 0.128 0.000 0.878 37 T HN 0.341 nan 8.240 nan 0.000 0.509 38 K N 0.724 121.139 120.400 0.025 0.000 2.360 38 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 38 K C 1.787 178.314 176.600 -0.123 0.000 1.046 38 K CA 1.242 57.448 56.287 -0.134 0.000 0.945 38 K CB -0.506 31.865 32.500 -0.216 0.000 0.750 38 K HN 0.713 nan 8.250 nan 0.000 0.464 39 F N 1.158 121.059 119.950 -0.083 0.000 2.202 39 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 39 F C 1.857 177.635 175.800 -0.036 0.000 1.082 39 F CA 0.957 58.908 58.000 -0.081 0.000 1.313 39 F CB -1.237 37.715 39.000 -0.081 0.000 1.024 39 F HN -0.183 nan 8.300 nan 0.000 0.495 40 V N 0.182 119.276 119.914 -1.368 0.000 2.370 40 V HA -0.375 3.744 4.120 -0.000 0.000 0.252 40 V C 2.054 177.937 176.094 -0.352 0.000 1.068 40 V CA 2.402 64.124 62.300 -0.964 0.000 1.061 40 V CB -1.416 30.063 31.823 -0.573 0.000 0.656 40 V HN 0.476 nan 8.190 nan 0.000 0.455 41 N N 0.583 119.147 118.700 -0.226 0.000 2.443 41 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 41 N C 1.578 177.051 175.510 -0.062 0.000 1.037 41 N CA 1.680 54.677 53.050 -0.089 0.000 0.896 41 N CB -0.260 38.177 38.487 -0.083 0.000 0.959 41 N HN 0.555 nan 8.380 nan 0.000 0.442 42 L N -0.819 120.365 121.223 -0.064 0.000 2.609 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 42 L C 2.025 178.909 176.870 0.023 0.000 1.087 42 L CA 0.001 54.836 54.840 -0.008 0.000 0.874 42 L CB 0.081 42.150 42.059 0.016 0.000 1.114 42 L HN -0.129 nan 8.230 nan 0.000 0.488 43 V N 1.751 121.677 119.914 0.020 0.000 2.380 43 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 43 V C 1.853 177.987 176.094 0.067 0.000 1.063 43 V CA 2.627 64.983 62.300 0.093 0.000 1.055 43 V CB -0.269 31.629 31.823 0.126 0.000 0.657 43 V HN 0.719 nan 8.190 nan 0.000 0.455 44 D N -1.538 118.889 120.400 0.044 0.000 2.340 44 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 44 D C 0.619 176.942 176.300 0.039 0.000 1.081 44 D CA 0.004 54.033 54.000 0.049 0.000 0.842 44 D CB -0.178 40.659 40.800 0.061 0.000 0.934 44 D HN 0.467 nan 8.370 nan 0.000 0.511 45 L N -0.295 120.946 121.223 0.030 0.000 2.347 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 45 L C 0.092 176.976 176.870 0.024 0.000 1.019 45 L CA -1.026 53.825 54.840 0.018 0.000 0.806 45 L CB 0.932 42.992 42.059 0.002 0.000 1.339 45 L HN -0.206 nan 8.230 nan 0.000 0.463 46 N N 1.914 120.624 118.700 0.017 0.000 2.491 46 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 46 N C -1.124 174.400 175.510 0.023 0.000 1.023 46 N CA -0.245 52.819 53.050 0.023 0.000 0.902 46 N CB 2.123 40.623 38.487 0.021 0.000 1.267 46 N HN 0.493 nan 8.380 nan 0.000 0.503 47 I N -2.248 118.342 120.570 0.033 0.000 3.108 47 I HA 0.759 4.929 4.170 -0.000 0.000 0.312 47 I C 0.676 176.820 176.117 0.045 0.000 1.095 47 I CA -0.996 60.326 61.300 0.037 0.000 1.000 47 I CB 2.047 40.075 38.000 0.046 0.000 1.229 47 I HN 0.228 nan 8.210 nan 0.000 0.454 48 A N 1.112 123.960 122.820 0.047 0.000 1.956 48 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 48 A C 0.354 177.976 177.584 0.064 0.000 1.188 48 A CA 1.222 53.291 52.037 0.053 0.000 0.675 48 A CB -0.276 18.756 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.338 116.103 120.400 0.069 0.000 2.653 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.258 49 D C -1.877 174.491 176.300 0.114 0.000 1.252 49 D CA -0.371 53.682 54.000 0.089 0.000 0.777 49 D CB 0.871 41.717 40.800 0.076 0.000 1.339 49 D HN 0.044 nan 8.370 nan 0.000 0.422 50 Y N 1.656 121.961 120.300 0.008 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.494 174.409 175.900 0.005 0.000 0.976 50 Y CA -0.790 57.306 58.100 -0.008 0.000 1.040 50 Y CB 1.553 40.014 38.460 0.002 0.000 1.228 50 Y HN 0.486 nan 8.280 nan 0.000 0.451 51 M N 5.028 124.107 119.600 -0.869 0.000 2.446 51 M HA 0.300 4.780 4.480 -0.000 0.000 0.294 51 M C -1.803 174.085 176.300 -0.686 0.000 1.158 51 M CA -0.728 54.274 55.300 -0.498 0.000 0.899 51 M CB 1.758 34.231 32.600 -0.211 0.000 1.687 51 M HN 0.865 nan 8.290 nan 0.000 0.455 52 D N 2.392 122.666 120.400 -0.210 0.000 2.372 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.243 52 D C 1.043 177.359 176.300 0.027 0.000 1.121 52 D CA 0.170 54.147 54.000 -0.039 0.000 0.898 52 D CB 1.175 42.042 40.800 0.111 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.131 122.569 120.400 0.063 0.000 2.113 53 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 53 K C 1.484 178.276 176.600 0.321 0.000 1.047 53 K CA 1.339 57.740 56.287 0.190 0.000 0.928 53 K CB -0.035 32.513 32.500 0.081 0.000 0.716 53 K HN 0.352 nan 8.250 nan 0.000 0.446 54 E N 1.597 121.927 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.514 178.200 176.600 0.144 0.000 0.982 54 E CA 1.612 58.126 56.400 0.190 0.000 0.803 54 E CB -0.168 29.618 29.700 0.144 0.000 0.755 54 E HN 0.344 nan 8.360 nan 0.000 0.453 55 D N -0.398 120.087 120.400 0.141 0.000 2.117 55 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 55 D C 1.733 178.122 176.300 0.150 0.000 0.982 55 D CA 0.786 54.859 54.000 0.122 0.000 0.828 55 D CB -0.430 40.443 40.800 0.120 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.709 121.675 119.950 0.025 0.000 2.069 56 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 56 F C 2.208 177.981 175.800 -0.044 0.000 1.113 56 F CA 0.899 58.897 58.000 -0.003 0.000 1.214 56 F CB -0.608 38.366 39.000 -0.044 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.503 121.677 121.223 -0.081 0.000 2.012 57 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 57 L C 2.322 179.025 176.870 -0.278 0.000 1.073 57 L CA 1.895 56.520 54.840 -0.359 0.000 0.748 57 L CB -0.907 40.975 42.059 -0.296 0.000 0.891 57 L HN 0.262 nan 8.230 nan 0.000 0.431 58 I N -0.896 119.598 120.570 -0.126 0.000 2.151 58 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 58 I C 2.557 178.602 176.117 -0.119 0.000 1.080 58 I CA 1.669 62.913 61.300 -0.093 0.000 1.339 58 I CB -0.334 37.649 38.000 -0.028 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.009 119.722 119.800 -0.116 0.000 2.079 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 59 Q C 2.395 178.274 176.000 -0.202 0.000 0.974 59 Q CA 1.133 56.867 55.803 -0.114 0.000 0.840 59 Q CB 0.036 28.779 28.738 0.009 0.000 0.898 59 Q HN 0.428 nan 8.270 nan 0.000 0.430 60 I N 0.802 121.143 120.570 -0.382 0.000 2.118 60 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 60 I C 2.224 178.211 176.117 -0.217 0.000 1.070 60 I CA 1.757 62.733 61.300 -0.540 0.000 1.327 60 I CB -0.807 36.695 38.000 -0.831 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.304 119.166 119.600 -0.215 0.000 2.394 61 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 61 M C 2.058 178.309 176.300 -0.081 0.000 1.073 61 M CA 1.259 56.479 55.300 -0.134 0.000 1.111 61 M CB -0.337 32.172 32.600 -0.152 0.000 1.401 61 M HN 0.203 nan 8.290 nan 0.000 0.448 62 A N 0.000 122.771 122.820 -0.083 0.000 2.169 62 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 62 A C 1.598 179.158 177.584 -0.040 0.000 1.153 62 A CA 0.813 52.813 52.037 -0.062 0.000 0.756 62 A CB -0.661 18.298 19.000 -0.069 0.000 0.813 62 A HN 0.605 nan 8.150 nan 0.000 0.471 63 G N 0.274 109.076 108.800 0.003 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.284 174.625 174.900 0.014 0.000 1.060 63 G CA 0.212 45.356 45.100 0.073 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.469 120.620 120.200 -0.081 0.000 2.398 64 E HA 0.257 4.607 4.350 -0.000 0.000 0.263 64 E C 0.531 176.951 176.600 -0.300 0.000 1.046 64 E CA 0.042 56.290 56.400 -0.253 0.000 0.908 64 E CB 0.772 30.201 29.700 -0.453 0.000 0.963 64 E HN 0.447 nan 8.360 nan 0.000 0.431 65 E N 1.072 121.093 120.200 -0.299 0.000 2.277 65 E HA 0.196 4.546 4.350 -0.000 0.000 0.274 65 E C 0.058 176.398 176.600 -0.434 0.000 1.022 65 E CA -0.380 55.901 56.400 -0.199 0.000 0.853 65 E CB 0.439 30.097 29.700 -0.069 0.000 1.086 65 E HN 0.384 nan 8.360 nan 0.000 0.397 66 F N 0.351 120.388 119.950 0.145 0.000 2.654 66 F HA 0.316 4.843 4.527 -0.000 0.000 0.303 66 F C 1.298 177.158 175.800 0.099 0.000 1.099 66 F CA 0.363 58.436 58.000 0.123 0.000 1.270 66 F CB 0.549 39.644 39.000 0.159 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.361 109.270 108.800 0.182 0.000 2.451 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.208 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.208 67 G C -1.287 173.696 174.900 0.139 0.000 1.248 67 G CA -0.655 44.526 45.100 0.135 0.000 0.989 67 G HN 0.074 nan 8.290 nan 0.000 0.559 68 D N 0.920 121.388 120.400 0.114 0.000 2.468 68 D HA 0.473 5.113 4.640 -0.000 0.000 0.218 68 D C 0.532 176.901 176.300 0.116 0.000 1.155 68 D CA -0.081 53.978 54.000 0.098 0.000 0.924 68 D CB 0.574 41.415 40.800 0.069 0.000 1.029 68 D HN 0.451 nan 8.370 nan 0.000 0.515 69 V N 4.108 124.109 119.914 0.145 0.000 2.461 69 V HA 0.107 4.227 4.120 -0.000 0.000 0.275 69 V C 1.578 177.741 176.094 0.114 0.000 1.047 69 V CA -0.228 62.165 62.300 0.155 0.000 0.955 69 V CB 1.514 33.472 31.823 0.226 0.000 0.988 69 V HN 0.521 nan 8.190 nan 0.000 0.471 70 E N 3.569 123.828 120.200 0.099 0.000 2.216 70 E HA 0.398 4.748 4.350 -0.000 0.000 0.192 70 E C 0.523 177.157 176.600 0.057 0.000 0.973 70 E CA 0.848 57.293 56.400 0.075 0.000 0.851 70 E CB 0.516 30.261 29.700 0.075 0.000 0.804 70 E HN 0.885 nan 8.360 nan 0.000 0.477 71 A N 0.127 122.982 122.820 0.059 0.000 2.599 71 A HA 0.505 4.825 4.320 -0.000 0.000 0.294 71 A C -1.559 176.025 177.584 -0.000 0.000 1.055 71 A CA -0.745 51.276 52.037 -0.027 0.000 0.683 71 A CB 0.902 19.799 19.000 -0.171 0.000 1.278 71 A HN 0.150 nan 8.150 nan 0.000 0.412 72 I N 1.258 121.814 120.570 -0.024 0.000 2.389 72 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 72 I C -1.298 174.735 176.117 -0.141 0.000 0.999 72 I CA -0.265 61.064 61.300 0.048 0.000 1.129 72 I CB 1.409 39.557 38.000 0.246 0.000 1.288 72 I HN 0.546 nan 8.210 nan 0.000 0.444 73 F N 4.601 124.590 119.950 0.066 0.000 2.375 73 F HA 0.195 4.722 4.527 -0.000 0.000 0.362 73 F C 0.621 176.463 175.800 0.070 0.000 1.129 73 F CA -0.480 57.545 58.000 0.041 0.000 1.154 73 F CB 0.204 39.224 39.000 0.035 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.860 122.947 119.070 0.027 0.000 2.821 74 H HA 0.257 4.813 4.556 -0.000 0.000 0.262 74 H C 0.457 175.835 175.328 0.083 0.000 1.402 74 H CA -0.487 55.584 56.048 0.039 0.000 1.293 74 H CB 0.237 29.992 29.762 -0.012 0.000 1.533 74 H HN 0.515 nan 8.280 nan 0.000 0.528 75 E N 2.355 122.546 120.200 -0.015 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.027 177.544 176.600 -0.138 0.000 1.022 75 E CA 0.258 56.629 56.400 -0.049 0.000 0.890 75 E CB 0.349 30.059 29.700 0.017 0.000 0.918 75 E HN 0.679 nan 8.360 nan 0.000 0.496 76 G N 1.398 110.093 108.800 -0.176 0.000 2.313 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 76 G C -0.244 174.512 174.900 -0.241 0.000 1.281 76 G CA 0.587 45.597 45.100 -0.151 0.000 0.917 76 G HN 0.210 nan 8.290 nan 0.000 0.501 77 A N 1.213 123.958 122.820 -0.125 0.000 2.569 77 A HA 0.459 4.779 4.320 -0.000 0.000 0.292 77 A C -0.387 177.208 177.584 0.018 0.000 1.032 77 A CA -0.388 51.602 52.037 -0.077 0.000 0.669 77 A CB 0.504 19.495 19.000 -0.015 0.000 1.290 77 A HN 1.720 nan 8.150 nan 0.000 0.422 78 C N 2.519 121.845 119.300 0.044 0.000 2.540 78 C HA 0.532 4.992 4.460 -0.000 0.000 0.377 78 C C 1.538 176.625 174.990 0.162 0.000 1.274 78 C CA 0.438 59.538 59.018 0.136 0.000 1.718 78 C CB -1.132 26.734 27.740 0.209 0.000 2.391 78 C HN 1.422 nan 8.230 nan 0.000 0.565 79 S N 3.401 119.132 115.700 0.050 0.000 2.557 79 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 79 S C 0.560 174.915 174.600 -0.409 0.000 0.969 79 S CA 0.016 58.139 58.200 -0.128 0.000 0.927 79 S CB -0.113 63.060 63.200 -0.044 0.000 0.806 79 S HN 0.866 nan 8.310 nan 0.000 0.489 80 S N 2.522 118.080 115.700 -0.236 0.000 2.474 80 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 80 S C 1.330 175.718 174.600 -0.354 0.000 1.227 80 S CA -0.008 58.050 58.200 -0.237 0.000 1.050 80 S CB 0.702 63.852 63.200 -0.083 0.000 0.939 80 S HN 0.537 nan 8.310 nan 0.000 0.490 81 T N 0.945 115.268 114.554 -0.385 0.000 3.118 81 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 81 T C 1.334 175.904 174.700 -0.216 0.000 1.139 81 T CA 1.021 62.945 62.100 -0.294 0.000 1.085 81 T CB -0.569 68.198 68.868 -0.168 0.000 0.934 81 T HN 0.704 nan 8.240 nan 0.000 0.518 82 T N -1.701 112.759 114.554 -0.157 0.000 3.092 82 T HA 0.287 4.637 4.350 -0.000 0.000 0.258 82 T C 0.213 174.834 174.700 -0.132 0.000 1.031 82 T CA -0.491 61.562 62.100 -0.078 0.000 0.925 82 T CB 0.014 68.935 68.868 0.089 0.000 1.036 82 T HN 0.286 nan 8.240 nan 0.000 0.544 83 E N 0.768 120.840 120.200 -0.213 0.000 2.257 83 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 83 E C -0.741 175.705 176.600 -0.256 0.000 1.049 83 E CA -0.649 55.693 56.400 -0.096 0.000 0.876 83 E CB 0.180 29.890 29.700 0.017 0.000 1.035 83 E HN 0.562 nan 8.360 nan 0.000 0.419 84 W N 2.410 123.780 121.300 0.117 0.000 3.005 84 W HA 0.171 4.831 4.660 -0.000 0.000 0.374 84 W C 0.087 176.672 176.519 0.111 0.000 1.076 84 W CA -0.557 56.853 57.345 0.109 0.000 1.794 84 W CB 0.804 30.311 29.460 0.079 0.000 1.113 84 W HN 0.447 nan 8.180 nan 0.000 0.584 85 D N 0.400 120.964 120.400 0.272 0.000 2.383 85 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 85 D C 1.490 177.932 176.300 0.236 0.000 1.263 85 D CA 0.484 54.627 54.000 0.239 0.000 0.936 85 D CB 1.090 42.015 40.800 0.209 0.000 1.053 85 D HN 0.209 nan 8.370 nan 0.000 0.507 86 G N 4.031 112.959 108.800 0.213 0.000 2.422 86 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 86 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 86 G C 1.412 176.400 174.900 0.148 0.000 1.140 86 G CA 0.490 45.695 45.100 0.174 0.000 0.775 86 G HN 0.498 nan 8.290 nan 0.000 0.545 87 K N -0.539 119.954 120.400 0.156 0.000 2.009 87 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 87 K C 2.175 178.870 176.600 0.158 0.000 1.049 87 K CA 1.482 57.854 56.287 0.141 0.000 0.929 87 K CB -0.417 32.166 32.500 0.137 0.000 0.714 87 K HN 0.328 nan 8.250 nan 0.000 0.440 88 Y N 0.981 121.332 120.300 0.085 0.000 2.145 88 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 88 Y C 2.333 178.285 175.900 0.086 0.000 1.145 88 Y CA 2.153 60.302 58.100 0.081 0.000 1.148 88 Y CB -0.394 38.110 38.460 0.074 0.000 0.981 88 Y HN 0.111 nan 8.280 nan 0.000 0.507 89 M N -0.281 119.317 119.600 -0.003 0.000 2.080 89 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 89 M C 1.881 178.130 176.300 -0.085 0.000 1.068 89 M CA 1.984 57.232 55.300 -0.087 0.000 1.109 89 M CB -0.387 32.247 32.600 0.056 0.000 1.342 89 M HN 0.288 nan 8.290 nan 0.000 0.405 90 M N -0.403 119.203 119.600 0.010 0.000 2.229 90 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 90 M C 1.741 178.083 176.300 0.069 0.000 1.063 90 M CA 1.415 56.752 55.300 0.063 0.000 1.114 90 M CB -1.583 31.066 32.600 0.082 0.000 1.387 90 M HN 0.274 nan 8.290 nan 0.000 0.420 91 D N 0.200 120.604 120.400 0.006 0.000 2.084 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.739 178.026 176.300 -0.021 0.000 0.985 91 D CA 1.288 55.293 54.000 0.009 0.000 0.826 91 D CB -0.283 40.535 40.800 0.030 0.000 0.978 91 D HN 0.404 nan 8.370 nan 0.000 0.456 92 N N -0.187 118.390 118.700 -0.205 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.320 176.721 175.510 -0.181 0.000 1.016 92 N CA 0.907 53.800 53.050 -0.262 0.000 0.876 92 N CB 0.296 38.324 38.487 -0.766 0.000 0.979 92 N HN -0.025 nan 8.380 nan 0.000 0.432 93 N N -0.929 117.679 118.700 -0.154 0.000 2.324 93 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 93 N C 1.176 176.631 175.510 -0.092 0.000 1.046 93 N CA 0.758 53.745 53.050 -0.107 0.000 0.898 93 N CB -0.886 37.543 38.487 -0.097 0.000 1.079 93 N HN 0.213 nan 8.380 nan 0.000 0.456 94 Y N 1.666 121.862 120.300 -0.173 0.000 2.114 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 94 Y C 2.603 178.384 175.900 -0.198 0.000 1.119 94 Y CA 1.827 59.812 58.100 -0.192 0.000 1.108 94 Y CB -0.535 37.854 38.460 -0.118 0.000 0.995 94 Y HN -0.003 nan 8.280 nan 0.000 0.491 95 Q N -0.414 119.310 119.800 -0.127 0.000 2.061 95 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 95 Q C 2.212 178.078 176.000 -0.223 0.000 0.984 95 Q CA 2.316 57.989 55.803 -0.216 0.000 0.846 95 Q CB -1.101 27.613 28.738 -0.040 0.000 0.902 95 Q HN 0.717 nan 8.270 nan 0.000 0.421 96 Y N -0.107 120.056 120.300 -0.228 0.000 2.097 96 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 96 Y C 2.426 178.148 175.900 -0.297 0.000 1.152 96 Y CA 2.096 60.080 58.100 -0.193 0.000 1.136 96 Y CB -0.292 38.109 38.460 -0.098 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.074 115.674 115.700 -0.167 0.000 2.370 97 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 97 S C 1.880 176.155 174.600 -0.541 0.000 1.033 97 S CA 1.535 59.422 58.200 -0.523 0.000 1.011 97 S CB -0.277 62.107 63.200 -1.359 0.000 0.852 97 S HN 0.403 nan 8.310 nan 0.000 0.457 98 K N 0.555 120.658 120.400 -0.495 0.000 2.063 98 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 98 K C 2.238 178.752 176.600 -0.144 0.000 1.048 98 K CA 1.308 57.426 56.287 -0.281 0.000 0.928 98 K CB -0.169 32.003 32.500 -0.546 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.876 120.935 120.200 -0.235 0.000 2.047 99 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 99 E C 1.824 178.297 176.600 -0.212 0.000 0.987 99 E CA 0.797 57.071 56.400 -0.211 0.000 0.799 99 E CB -0.103 29.392 29.700 -0.341 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.094 121.127 121.223 -0.316 0.000 2.012 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 100 L C 2.305 178.918 176.870 -0.428 0.000 1.073 100 L CA 1.414 56.076 54.840 -0.296 0.000 0.748 100 L CB -1.007 40.905 42.059 -0.244 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.102 119.692 121.223 -0.714 0.000 2.013 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 101 L C 2.615 179.185 176.870 -0.499 0.000 1.073 101 L CA 1.942 56.215 54.840 -0.944 0.000 0.753 101 L CB -0.948 40.746 42.059 -0.609 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.969 116.975 119.070 -0.211 0.000 2.353 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 102 H C 2.121 177.394 175.328 -0.091 0.000 1.090 102 H CA 2.128 58.106 56.048 -0.117 0.000 1.327 102 H CB -0.507 29.204 29.762 -0.084 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.008 121.259 120.300 -0.082 0.000 2.128 103 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 103 Y C 2.769 178.629 175.900 -0.066 0.000 1.154 103 Y CA 1.623 59.675 58.100 -0.080 0.000 1.149 103 Y CB -0.624 37.770 38.460 -0.109 0.000 0.976 103 Y HN 0.127 nan 8.280 nan 0.000 0.505 104 C N -0.598 118.726 119.300 0.041 0.000 2.453 104 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 104 C C 2.649 177.592 174.990 -0.079 0.000 1.262 104 C CA 0.736 59.756 59.018 0.003 0.000 1.718 104 C CB -1.503 26.253 27.740 0.026 0.000 2.031 104 C HN 0.601 nan 8.230 nan 0.000 0.480 105 L N 1.069 122.221 121.223 -0.118 0.000 2.042 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 105 L C 2.479 179.297 176.870 -0.086 0.000 1.076 105 L CA 1.847 56.627 54.840 -0.101 0.000 0.749 105 L CB -1.024 40.956 42.059 -0.132 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 E N -0.945 119.190 120.200 -0.107 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.725 178.239 176.600 -0.142 0.000 0.989 106 E CA 0.704 57.034 56.400 -0.117 0.000 0.824 106 E CB 0.147 29.764 29.700 -0.138 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.477 107 R N 0.038 120.430 120.500 -0.181 0.000 2.432 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 107 R C -0.353 175.902 176.300 -0.075 0.000 0.935 107 R CA 0.108 56.115 56.100 -0.154 0.000 1.080 107 R CB 0.473 30.629 30.300 -0.239 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.756 120.921 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.753 175.851 176.600 0.007 0.000 1.186 108 E CA 0.483 56.870 56.400 -0.022 0.000 0.719 108 E CB -1.315 28.374 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.051 121.634 120.570 0.022 0.000 2.325 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 109 I C -1.977 174.198 176.117 0.097 0.000 1.019 109 I CA -2.214 59.127 61.300 0.069 0.000 1.302 109 I CB 0.646 38.716 38.000 0.117 0.000 1.401 109 I HN -0.222 nan 8.210 nan 0.000 0.485 110 P HA -0.089 nan 4.420 nan 0.000 0.261 110 P C -0.925 176.449 177.300 0.122 0.000 1.173 110 P CA 0.389 63.533 63.100 0.074 0.000 0.760 110 P CB 0.126 31.833 31.700 0.011 0.000 0.783 111 F N 5.581 125.524 119.950 -0.012 0.000 2.460 111 F HA 0.499 5.026 4.527 -0.000 0.000 0.341 111 F C -1.456 174.372 175.800 0.048 0.000 1.130 111 F CA -0.897 57.122 58.000 0.032 0.000 0.962 111 F CB 0.763 39.818 39.000 0.091 0.000 1.171 111 F HN 0.000 nan 8.300 nan 0.000 0.436 112 L N 8.516 129.472 121.223 -0.446 0.000 2.343 112 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 112 L C -0.966 175.696 176.870 -0.347 0.000 0.996 112 L CA -0.753 53.865 54.840 -0.370 0.000 0.831 112 L CB 1.181 43.105 42.059 -0.226 0.000 1.232 112 L HN 0.614 nan 8.230 nan 0.000 0.413 113 Y N 1.636 121.673 120.300 -0.437 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.442 175.370 175.900 -0.148 0.000 1.045 113 Y CA -1.752 56.165 58.100 -0.304 0.000 1.098 113 Y CB 1.532 39.805 38.460 -0.313 0.000 1.296 113 Y HN 0.532 nan 8.280 nan 0.000 0.494 114 A N 2.053 124.910 122.820 0.062 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.086 177.690 177.584 0.033 0.000 1.285 114 A CA -0.137 51.853 52.037 -0.079 0.000 0.900 114 A CB 0.369 19.448 19.000 0.131 0.000 1.157 114 A HN 0.871 nan 8.150 nan 0.000 0.536 115 S N 1.769 117.352 115.700 -0.195 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.278 174.829 174.600 -0.082 0.000 1.140 115 S CA 0.233 58.404 58.200 -0.048 0.000 1.028 115 S CB 0.974 64.122 63.200 -0.087 0.000 1.203 115 S HN 1.576 nan 8.310 nan 0.000 0.491 116 S N -1.369 114.282 115.700 -0.081 0.000 2.542 116 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 116 S C 0.106 174.621 174.600 -0.141 0.000 1.148 116 S CA 0.013 58.195 58.200 -0.030 0.000 0.886 116 S CB 0.919 64.198 63.200 0.131 0.000 1.109 116 S HN 1.104 nan 8.310 nan 0.000 0.458 117 A N 3.048 125.722 122.820 -0.242 0.000 2.172 117 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 117 A C 2.085 179.629 177.584 -0.066 0.000 1.154 117 A CA 1.537 53.358 52.037 -0.361 0.000 0.701 117 A CB -0.956 17.316 19.000 -1.213 0.000 0.789 117 A HN 1.406 nan 8.150 nan 0.000 0.465 118 A N 0.139 122.956 122.820 -0.005 0.000 2.076 118 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 118 A C 2.325 179.926 177.584 0.028 0.000 1.160 118 A CA 2.165 54.254 52.037 0.088 0.000 0.653 118 A CB -1.294 17.849 19.000 0.239 0.000 0.801 118 A HN 0.779 nan 8.150 nan 0.000 0.455 119 T N -3.503 110.996 114.554 -0.091 0.000 2.881 119 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 119 T C 1.627 176.214 174.700 -0.189 0.000 1.068 119 T CA 1.546 63.552 62.100 -0.157 0.000 1.131 119 T CB -0.673 68.070 68.868 -0.207 0.000 0.871 119 T HN 0.581 nan 8.240 nan 0.000 0.479 120 Y N 2.020 122.342 120.300 0.036 0.000 2.337 120 Y HA 0.294 4.844 4.550 -0.000 0.000 0.293 120 Y C 2.071 177.977 175.900 0.010 0.000 1.123 120 Y CA 0.130 58.251 58.100 0.034 0.000 1.201 120 Y CB -0.595 37.940 38.460 0.124 0.000 1.011 120 Y HN 0.402 nan 8.280 nan 0.000 0.545 121 G N 0.905 109.814 108.800 0.181 0.000 2.370 121 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.293 121 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.293 121 G C 0.510 175.486 174.900 0.126 0.000 0.992 121 G CA 0.481 45.654 45.100 0.123 0.000 1.247 121 G HN 1.076 nan 8.290 nan 0.000 0.505 122 G N -0.495 108.409 108.800 0.174 0.000 3.038 122 G HA2 0.266 4.226 3.960 -0.000 0.000 0.241 122 G HA3 0.266 4.226 3.960 -0.000 0.000 0.241 122 G C 0.019 174.987 174.900 0.114 0.000 0.968 122 G CA 0.832 46.028 45.100 0.160 0.000 0.949 122 G HN 2.428 nan 8.290 nan 0.000 0.394 123 R N -0.838 119.744 120.500 0.136 0.000 2.728 123 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 123 R C 0.550 176.939 176.300 0.148 0.000 1.030 123 R CA -0.299 55.810 56.100 0.016 0.000 0.876 123 R CB 0.473 30.658 30.300 -0.192 0.000 1.259 123 R HN 0.713 nan 8.270 nan 0.000 0.468 124 T N -2.602 111.982 114.554 0.051 0.000 3.044 124 T HA 0.259 4.609 4.350 -0.000 0.000 0.260 124 T C 0.299 175.033 174.700 0.056 0.000 1.019 124 T CA 0.454 62.561 62.100 0.011 0.000 0.921 124 T CB -0.216 68.559 68.868 -0.155 0.000 1.053 124 T HN 0.791 nan 8.240 nan 0.000 0.533 125 S N -0.249 115.518 115.700 0.111 0.000 2.683 125 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 125 S C -1.806 172.744 174.600 -0.082 0.000 1.165 125 S CA -0.582 57.731 58.200 0.190 0.000 0.840 125 S CB 0.454 63.694 63.200 0.066 0.000 1.169 125 S HN 0.041 nan 8.310 nan 0.000 0.490 126 D N -0.015 120.374 120.400 -0.018 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.089 174.918 176.300 -0.489 0.000 1.157 126 D CA 0.860 54.701 54.000 -0.265 0.000 0.694 126 D CB -1.714 38.909 40.800 -0.295 0.000 1.021 126 D HN 0.466 nan 8.370 nan 0.000 0.420 127 F N 0.576 120.302 119.950 -0.373 0.000 2.605 127 F HA 0.326 4.853 4.527 -0.000 0.000 0.352 127 F C 1.225 176.741 175.800 -0.473 0.000 1.236 127 F CA -0.243 57.315 58.000 -0.737 0.000 1.267 127 F CB -0.006 38.596 39.000 -0.664 0.000 1.632 127 F HN -0.003 nan 8.300 nan 0.000 0.639 128 I N 1.044 121.473 120.570 -0.236 0.000 2.493 128 I HA 0.244 4.414 4.170 -0.000 0.000 0.298 128 I C 0.063 176.369 176.117 0.316 0.000 0.998 128 I CA -1.017 60.249 61.300 -0.056 0.000 1.137 128 I CB 1.667 39.417 38.000 -0.416 0.000 1.310 128 I HN 0.164 nan 8.210 nan 0.000 0.445 129 E N 3.938 124.302 120.200 0.274 0.000 1.999 129 E HA 0.198 4.548 4.350 -0.000 0.000 0.296 129 E C -0.519 176.184 176.600 0.173 0.000 1.187 129 E CA -0.044 56.488 56.400 0.221 0.000 1.229 129 E CB 0.064 29.808 29.700 0.073 0.000 1.131 129 E HN 0.412 nan 8.360 nan 0.000 0.478 130 S N 0.514 116.388 115.700 0.291 0.000 2.537 130 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 130 S C 0.512 175.254 174.600 0.237 0.000 1.148 130 S CA -0.888 57.462 58.200 0.250 0.000 0.868 130 S CB 1.205 64.591 63.200 0.310 0.000 1.115 130 S HN 0.329 nan 8.310 nan 0.000 0.461 131 R N 1.694 122.271 120.500 0.127 0.000 2.117 131 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 131 R C 1.052 177.372 176.300 0.034 0.000 1.143 131 R CA 2.480 58.663 56.100 0.139 0.000 0.968 131 R CB -0.706 29.668 30.300 0.122 0.000 0.863 131 R HN 0.814 nan 8.270 nan 0.000 0.444 132 E N -0.892 119.230 120.200 -0.131 0.000 2.209 132 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 132 E C 1.304 177.678 176.600 -0.375 0.000 0.993 132 E CA 1.538 57.728 56.400 -0.349 0.000 0.819 132 E CB -0.272 29.038 29.700 -0.650 0.000 0.745 132 E HN 0.553 nan 8.360 nan 0.000 0.477 133 Y N 0.318 120.659 120.300 0.069 0.000 2.457 133 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 133 Y C 0.042 176.004 175.900 0.103 0.000 1.164 133 Y CA -0.214 57.938 58.100 0.086 0.000 1.274 133 Y CB 0.362 38.916 38.460 0.157 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.466 121.731 120.200 0.108 0.000 2.166 134 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 134 E C -0.428 176.034 176.600 -0.228 0.000 0.941 134 E CA -0.699 55.671 56.400 -0.050 0.000 0.784 134 E CB 1.447 31.136 29.700 -0.018 0.000 1.115 134 E HN -0.025 nan 8.360 nan 0.000 0.399 135 K N 3.479 123.750 120.400 -0.215 0.000 3.009 135 K HA 0.147 4.467 4.320 -0.000 0.000 0.228 135 K C -2.798 173.737 176.600 -0.108 0.000 1.307 135 K CA -1.218 54.944 56.287 -0.208 0.000 0.882 135 K CB 0.622 33.057 32.500 -0.107 0.000 1.275 135 K HN 0.274 nan 8.250 nan 0.000 0.551 136 P HA -0.029 nan 4.420 nan 0.000 0.268 136 P C 0.250 177.587 177.300 0.062 0.000 1.208 136 P CA 0.013 63.114 63.100 0.002 0.000 0.777 136 P CB 0.798 32.517 31.700 0.031 0.000 0.875 137 L N 0.462 121.754 121.223 0.116 0.000 2.640 137 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 137 L C 0.632 177.658 176.870 0.260 0.000 1.123 137 L CA 0.277 55.215 54.840 0.165 0.000 0.900 137 L CB -0.507 41.656 42.059 0.173 0.000 1.146 137 L HN 0.519 nan 8.230 nan 0.000 0.484 138 N N -3.715 115.118 118.700 0.222 0.000 2.708 138 N HA 0.085 4.825 4.740 -0.000 0.000 0.257 138 N C -0.052 175.486 175.510 0.047 0.000 1.373 138 N CA -0.736 52.424 53.050 0.183 0.000 0.843 138 N CB 1.387 39.872 38.487 -0.002 0.000 1.503 138 N HN -0.303 nan 8.380 nan 0.000 0.504 139 V N 0.199 120.016 119.914 -0.160 0.000 2.626 139 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 139 V C 1.590 177.697 176.094 0.021 0.000 1.067 139 V CA 1.686 63.996 62.300 0.015 0.000 1.081 139 V CB -1.052 30.803 31.823 0.054 0.000 0.686 139 V HN 0.634 nan 8.190 nan 0.000 0.468 140 F N 1.949 121.792 119.950 -0.178 0.000 2.069 140 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 140 F C 2.150 177.947 175.800 -0.005 0.000 1.113 140 F CA 2.209 60.153 58.000 -0.094 0.000 1.214 140 F CB -1.128 37.796 39.000 -0.126 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.212 107.512 108.800 -0.127 0.000 2.442 141 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 141 G C 1.591 176.441 174.900 -0.083 0.000 1.141 141 G CA 0.974 45.979 45.100 -0.158 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.728 122.979 120.300 -0.083 0.000 2.181 142 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 142 Y C 3.150 179.044 175.900 -0.009 0.000 1.146 142 Y CA 1.737 59.842 58.100 0.009 0.000 1.164 142 Y CB -0.367 38.102 38.460 0.016 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.571 115.047 115.700 -0.137 0.000 2.399 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 143 S C 1.922 176.419 174.600 -0.173 0.000 1.022 143 S CA 1.003 59.091 58.200 -0.185 0.000 0.983 143 S CB -0.269 62.860 63.200 -0.118 0.000 0.803 143 S HN 0.320 nan 8.310 nan 0.000 0.480 144 K N 0.727 120.971 120.400 -0.261 0.000 2.044 144 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 144 K C 1.784 178.356 176.600 -0.047 0.000 1.049 144 K CA 0.906 57.097 56.287 -0.161 0.000 0.945 144 K CB -0.866 31.450 32.500 -0.307 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.239 122.049 119.950 -0.234 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.069 177.742 175.800 -0.211 0.000 1.112 145 F CA 1.228 59.097 58.000 -0.218 0.000 1.212 145 F CB -0.563 38.301 39.000 -0.225 0.000 0.975 145 F HN -0.076 nan 8.300 nan 0.000 0.476 146 L N -0.530 120.350 121.223 -0.570 0.000 2.131 146 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 146 L C 2.185 178.986 176.870 -0.115 0.000 1.092 146 L CA 1.604 56.060 54.840 -0.641 0.000 0.759 146 L CB -1.212 40.325 42.059 -0.870 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.273 120.197 119.950 -0.044 0.000 2.146 147 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 147 F C 2.186 177.943 175.800 -0.072 0.000 1.096 147 F CA 1.617 59.635 58.000 0.029 0.000 1.275 147 F CB -0.386 38.567 39.000 -0.078 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.287 120.577 120.400 -0.184 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.190 178.297 176.300 -0.322 0.000 0.992 148 D CA 1.267 55.133 54.000 -0.223 0.000 0.833 148 D CB -0.342 40.381 40.800 -0.129 0.000 0.954 148 D HN 0.330 nan 8.370 nan 0.000 0.455 149 E N -0.191 119.753 120.200 -0.427 0.000 2.110 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 149 E C 2.059 178.511 176.600 -0.247 0.000 0.988 149 E CA 0.512 56.680 56.400 -0.387 0.000 0.804 149 E CB -0.386 28.979 29.700 -0.558 0.000 0.745 149 E HN 0.458 nan 8.360 nan 0.000 0.458 150 Y N 1.136 121.236 120.300 -0.335 0.000 2.163 150 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 150 Y C 2.348 178.004 175.900 -0.407 0.000 1.136 150 Y CA 1.194 59.112 58.100 -0.304 0.000 1.147 150 Y CB -0.261 38.041 38.460 -0.265 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.921 120.543 119.914 -0.487 0.000 2.332 151 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 151 V C 2.409 178.316 176.094 -0.311 0.000 1.055 151 V CA 2.314 64.347 62.300 -0.446 0.000 1.038 151 V CB -0.589 30.988 31.823 -0.409 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.463 119.874 120.500 -0.273 0.000 2.105 152 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 152 R C 2.369 178.542 176.300 -0.212 0.000 1.135 152 R CA 1.703 57.680 56.100 -0.206 0.000 0.967 152 R CB -0.322 29.873 30.300 -0.174 0.000 0.861 152 R HN 0.626 nan 8.270 nan 0.000 0.442 153 Q N -0.117 119.514 119.800 -0.281 0.000 2.167 153 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 153 Q C 1.994 177.826 176.000 -0.280 0.000 0.970 153 Q CA 0.902 56.537 55.803 -0.279 0.000 0.855 153 Q CB 0.144 28.669 28.738 -0.356 0.000 0.911 153 Q HN 0.274 nan 8.270 nan 0.000 0.438 154 I N 0.216 120.580 120.570 -0.344 0.000 2.480 154 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 154 I C 2.139 178.149 176.117 -0.178 0.000 1.124 154 I CA 0.859 61.987 61.300 -0.286 0.000 1.444 154 I CB -0.817 36.973 38.000 -0.351 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.161 122.289 121.223 -0.159 0.000 2.010 155 L HA -0.232 4.108 4.340 -0.000 0.000 0.219 155 L C -0.095 176.732 176.870 -0.071 0.000 1.077 155 L CA 2.171 56.953 54.840 -0.097 0.000 0.773 155 L CB -2.031 39.975 42.059 -0.089 0.000 0.892 155 L HN 0.187 nan 8.230 nan 0.000 0.436 156 P HA -0.176 nan 4.420 nan 0.000 0.219 156 P C 1.166 178.438 177.300 -0.048 0.000 1.146 156 P CA 1.222 64.291 63.100 -0.052 0.000 0.808 156 P CB 0.124 31.791 31.700 -0.056 0.000 0.779 157 E N -0.992 119.170 120.200 -0.063 0.000 2.415 157 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 157 E C 0.537 177.108 176.600 -0.049 0.000 1.007 157 E CA -0.190 56.178 56.400 -0.054 0.000 0.890 157 E CB -0.527 29.134 29.700 -0.063 0.000 0.891 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.981 123.769 122.820 -0.054 0.000 2.540 158 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 158 A C 0.553 178.122 177.584 -0.025 0.000 1.061 158 A CA 0.062 52.071 52.037 -0.045 0.000 0.758 158 A CB 0.102 19.077 19.000 -0.042 0.000 0.991 158 A HN 0.188 nan 8.150 nan 0.000 0.502 159 N N 0.242 118.929 118.700 -0.023 0.000 2.235 159 N HA 0.104 4.844 4.740 -0.000 0.000 0.209 159 N C -0.420 175.088 175.510 -0.003 0.000 1.122 159 N CA 0.792 53.834 53.050 -0.013 0.000 0.845 159 N CB 0.281 38.757 38.487 -0.018 0.000 1.004 159 N HN 0.756 nan 8.380 nan 0.000 0.499 160 S N -1.289 114.413 115.700 0.004 0.000 2.625 160 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 160 S C -0.707 173.919 174.600 0.044 0.000 1.161 160 S CA -0.921 57.291 58.200 0.021 0.000 0.820 160 S CB 2.261 65.472 63.200 0.018 0.000 1.137 160 S HN 0.079 nan 8.310 nan 0.000 0.470 161 Q N 0.332 120.169 119.800 0.060 0.000 2.300 161 Q HA 0.380 4.720 4.340 -0.000 0.000 0.280 161 Q C -1.232 174.841 176.000 0.122 0.000 1.033 161 Q CA 0.335 56.189 55.803 0.086 0.000 0.903 161 Q CB 0.151 28.939 28.738 0.083 0.000 1.195 161 Q HN 0.647 nan 8.270 nan 0.000 0.386 162 I N 4.524 125.168 120.570 0.125 0.000 2.478 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 162 I C -1.160 175.005 176.117 0.080 0.000 1.042 162 I CA -0.874 60.536 61.300 0.184 0.000 1.067 162 I CB 2.025 40.133 38.000 0.179 0.000 1.233 162 I HN 0.342 nan 8.210 nan 0.000 0.431 163 V N 4.275 124.161 119.914 -0.046 0.000 2.686 163 V HA 0.741 4.860 4.120 -0.000 0.000 0.306 163 V C 0.138 175.708 176.094 -0.874 0.000 1.065 163 V CA -0.568 61.496 62.300 -0.395 0.000 0.894 163 V CB 2.071 33.545 31.823 -0.582 0.000 1.004 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.670 110.814 108.800 -1.094 0.000 2.478 164 G HA2 0.692 4.652 3.960 -0.000 0.000 0.317 164 G HA3 0.692 4.652 3.960 -0.000 0.000 0.317 164 G C -1.211 173.002 174.900 -1.145 0.000 1.259 164 G CA -0.401 43.691 45.100 -1.680 0.000 0.933 164 G HN 0.447 nan 8.290 nan 0.000 0.478 165 F N 1.340 120.850 119.950 -0.734 0.000 2.391 165 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 165 F C 1.135 176.508 175.800 -0.711 0.000 1.122 165 F CA -0.780 56.847 58.000 -0.621 0.000 1.120 165 F CB 1.867 40.475 39.000 -0.653 0.000 1.142 165 F HN 0.262 nan 8.300 nan 0.000 0.483 166 R N 4.960 125.366 120.500 -0.157 0.000 2.891 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 166 R C -0.914 175.422 176.300 0.060 0.000 1.439 166 R CA -0.307 55.731 56.100 -0.104 0.000 1.288 166 R CB -0.175 30.139 30.300 0.023 0.000 1.212 166 R HN 0.605 nan 8.270 nan 0.000 0.605 167 Y N 2.391 122.759 120.300 0.114 0.000 2.511 167 Y HA -0.069 4.481 4.550 -0.000 0.000 0.332 167 Y C 0.831 176.775 175.900 0.075 0.000 1.177 167 Y CA -0.398 57.780 58.100 0.130 0.000 1.422 167 Y CB 0.507 38.999 38.460 0.055 0.000 1.271 167 Y HN 0.370 nan 8.280 nan 0.000 0.550 168 F N 0.538 120.568 119.950 0.134 0.000 2.558 168 F HA 0.137 4.664 4.527 -0.000 0.000 0.172 168 F C 0.551 176.355 175.800 0.007 0.000 0.933 168 F CA -0.637 57.373 58.000 0.015 0.000 0.974 168 F CB -0.031 38.895 39.000 -0.123 0.000 2.263 168 F HN 0.335 nan 8.300 nan 0.000 0.690 169 N N 0.296 119.073 118.700 0.128 0.000 2.602 169 N HA 0.283 5.023 4.740 -0.000 0.000 0.238 169 N C -1.314 174.339 175.510 0.238 0.000 1.084 169 N CA -0.072 53.027 53.050 0.083 0.000 0.952 169 N CB 0.719 39.103 38.487 -0.172 0.000 1.244 169 N HN 0.018 nan 8.380 nan 0.000 0.512 170 V N 3.135 123.168 119.914 0.199 0.000 2.649 170 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 170 V C -0.202 176.100 176.094 0.346 0.000 1.055 170 V CA -0.248 62.143 62.300 0.151 0.000 1.023 170 V CB -0.247 31.528 31.823 -0.080 0.000 0.992 170 V HN 0.548 nan 8.190 nan 0.000 0.480 171 Y N 1.476 121.847 120.300 0.119 0.000 2.571 171 Y HA 0.948 5.498 4.550 -0.000 0.000 0.341 171 Y C -0.096 175.645 175.900 -0.265 0.000 1.076 171 Y CA -0.244 57.861 58.100 0.009 0.000 1.029 171 Y CB 1.832 40.334 38.460 0.069 0.000 1.308 171 Y HN 1.091 nan 8.280 nan 0.000 0.461 172 G N 0.782 109.118 108.800 -0.774 0.000 2.340 172 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 172 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 172 G C -3.488 170.693 174.900 -1.200 0.000 1.312 172 G CA -1.225 42.949 45.100 -1.544 0.000 0.942 172 G HN 0.529 nan 8.290 nan 0.000 0.495 173 P HA 0.377 nan 4.420 nan 0.000 0.264 173 P C 0.223 177.310 177.300 -0.356 0.000 1.183 173 P CA 0.661 63.249 63.100 -0.854 0.000 0.763 173 P CB 0.208 30.898 31.700 -1.683 0.000 0.807 174 R N 0.920 121.328 120.500 -0.154 0.000 3.415 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 174 R C 0.242 176.575 176.300 0.054 0.000 1.126 174 R CA 0.712 56.847 56.100 0.059 0.000 0.797 174 R CB -2.335 27.997 30.300 0.054 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.529 118.438 120.200 -0.388 0.000 2.630 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.218 175 E C 1.472 177.472 176.600 -0.999 0.000 0.977 175 E CA 0.226 56.093 56.400 -0.888 0.000 1.038 175 E CB 0.691 29.428 29.700 -1.604 0.000 1.051 175 E HN 0.259 nan 8.360 nan 0.000 0.487 176 G N 2.246 110.646 108.800 -0.666 0.000 2.485 176 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.221 176 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.221 176 G C 1.494 176.172 174.900 -0.371 0.000 1.115 176 G CA 1.372 46.088 45.100 -0.640 0.000 0.751 176 G HN 0.585 nan 8.290 nan 0.000 0.567 177 H N -0.178 118.745 119.070 -0.244 0.000 2.548 177 H HA 0.224 4.780 4.556 -0.000 0.000 0.268 177 H C 1.630 176.881 175.328 -0.128 0.000 0.975 177 H CA 0.726 56.699 56.048 -0.125 0.000 1.195 177 H CB -0.095 29.620 29.762 -0.079 0.000 1.397 177 H HN 0.281 nan 8.280 nan 0.000 0.572 178 K N 1.224 121.160 120.400 -0.772 0.000 2.525 178 K HA 0.056 4.375 4.320 -0.000 0.000 0.192 178 K C 1.273 177.750 176.600 -0.205 0.000 1.029 178 K CA 0.344 56.334 56.287 -0.494 0.000 1.029 178 K CB 0.201 32.344 32.500 -0.596 0.000 0.814 178 K HN 0.484 nan 8.250 nan 0.000 0.503 179 G N 1.737 110.459 108.800 -0.130 0.000 2.685 179 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.329 179 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.329 179 G C 0.927 175.932 174.900 0.175 0.000 1.271 179 G CA 1.137 46.265 45.100 0.046 0.000 1.003 179 G HN 0.409 nan 8.290 nan 0.000 0.549 180 S N -0.369 115.422 115.700 0.153 0.000 2.561 180 S HA 0.185 4.655 4.470 -0.000 0.000 0.225 180 S C 1.931 176.637 174.600 0.176 0.000 0.977 180 S CA 1.744 60.055 58.200 0.185 0.000 0.926 180 S CB 0.048 63.288 63.200 0.068 0.000 0.769 180 S HN 0.432 nan 8.310 nan 0.000 0.533 181 M N 1.528 121.169 119.600 0.068 0.000 2.495 181 M HA 0.432 4.912 4.480 -0.000 0.000 0.237 181 M C 0.900 177.163 176.300 -0.063 0.000 1.131 181 M CA -0.287 55.015 55.300 0.004 0.000 1.032 181 M CB -0.919 31.641 32.600 -0.067 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.214 123.964 122.820 -0.115 0.000 2.332 182 A HA 0.389 4.709 4.320 -0.000 0.000 0.258 182 A C 0.834 178.289 177.584 -0.214 0.000 1.087 182 A CA -0.279 51.535 52.037 -0.372 0.000 0.802 182 A CB 0.188 18.794 19.000 -0.656 0.000 1.042 182 A HN 0.509 nan 8.150 nan 0.000 0.489 183 S N 0.651 116.251 115.700 -0.166 0.000 2.566 183 S HA 0.109 4.579 4.470 -0.000 0.000 0.280 183 S C 1.084 175.750 174.600 0.111 0.000 1.343 183 S CA -0.029 58.211 58.200 0.067 0.000 1.036 183 S CB 0.482 63.783 63.200 0.168 0.000 0.866 183 S HN 0.856 nan 8.310 nan 0.000 0.526 184 V N 3.058 123.103 119.914 0.218 0.000 2.407 184 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 184 V C 2.974 179.125 176.094 0.095 0.000 1.055 184 V CA 2.211 64.642 62.300 0.219 0.000 1.049 184 V CB -1.965 30.021 31.823 0.271 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N 0.003 122.845 122.820 0.037 0.000 1.884 185 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 185 A C 2.125 179.709 177.584 -0.000 0.000 1.197 185 A CA 2.435 54.475 52.037 0.006 0.000 0.637 185 A CB -0.894 18.167 19.000 0.102 0.000 0.827 185 A HN 0.526 nan 8.150 nan 0.000 0.450 186 F N 0.299 120.217 119.950 -0.053 0.000 2.091 186 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 186 F C 2.292 177.990 175.800 -0.171 0.000 1.103 186 F CA 2.518 60.420 58.000 -0.164 0.000 1.228 186 F CB -0.610 38.279 39.000 -0.185 0.000 0.984 186 F HN 0.461 nan 8.300 nan 0.000 0.477 187 H N -0.331 118.757 119.070 0.029 0.000 2.353 187 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 187 H C 2.307 177.526 175.328 -0.183 0.000 1.090 187 H CA 1.843 57.849 56.048 -0.070 0.000 1.327 187 H CB -0.304 29.461 29.762 0.006 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.134 121.331 121.223 -0.043 0.000 2.046 188 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 188 L C 2.346 179.066 176.870 -0.250 0.000 1.077 188 L CA 1.467 56.227 54.840 -0.134 0.000 0.747 188 L CB -0.433 41.554 42.059 -0.121 0.000 0.896 188 L HN 0.348 nan 8.230 nan 0.000 0.432 189 N N -0.107 118.418 118.700 -0.291 0.000 2.120 189 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 189 N C 1.856 177.166 175.510 -0.334 0.000 1.024 189 N CA 2.188 55.043 53.050 -0.326 0.000 0.852 189 N CB -0.038 38.263 38.487 -0.310 0.000 1.003 189 N HN 0.387 nan 8.380 nan 0.000 0.424 190 T N -2.591 111.719 114.554 -0.407 0.000 2.896 190 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 190 T C 1.832 176.416 174.700 -0.194 0.000 1.050 190 T CA 0.915 62.818 62.100 -0.329 0.000 1.140 190 T CB -0.448 68.163 68.868 -0.427 0.000 0.877 190 T HN 0.232 nan 8.240 nan 0.000 0.457 191 Q N 0.608 120.303 119.800 -0.175 0.000 2.096 191 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 191 Q C 2.350 178.261 176.000 -0.150 0.000 0.982 191 Q CA 1.600 57.324 55.803 -0.132 0.000 0.850 191 Q CB -0.430 28.237 28.738 -0.118 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.321 121.409 121.223 -0.226 0.000 2.109 192 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 192 L C 1.735 178.519 176.870 -0.143 0.000 1.086 192 L CA 0.549 55.237 54.840 -0.254 0.000 0.760 192 L CB -0.268 41.459 42.059 -0.554 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N -0.000 118.631 118.700 -0.114 0.000 2.453 193 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 193 N C 1.115 176.599 175.510 -0.043 0.000 1.041 193 N CA 0.785 53.815 53.050 -0.033 0.000 0.900 193 N CB -0.264 38.206 38.487 -0.029 0.000 0.961 193 N HN 0.290 nan 8.380 nan 0.000 0.443 194 N N 0.003 118.665 118.700 -0.064 0.000 2.270 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 194 N C 0.879 176.363 175.510 -0.042 0.000 1.117 194 N CA 0.366 53.387 53.050 -0.048 0.000 0.845 194 N CB 0.406 38.863 38.487 -0.051 0.000 0.980 194 N HN 0.243 nan 8.380 nan 0.000 0.486 195 G N 0.948 109.721 108.800 -0.045 0.000 2.186 195 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 195 G C 0.109 174.982 174.900 -0.044 0.000 0.982 195 G CA 0.550 45.627 45.100 -0.039 0.000 0.670 195 G HN 0.438 nan 8.290 nan 0.000 0.533 196 E N 0.367 120.534 120.200 -0.055 0.000 2.342 196 E HA 0.512 4.862 4.350 -0.000 0.000 0.257 196 E C 0.880 177.439 176.600 -0.069 0.000 1.150 196 E CA 0.055 56.422 56.400 -0.055 0.000 0.926 196 E CB 0.619 30.286 29.700 -0.055 0.000 1.074 196 E HN 0.467 nan 8.360 nan 0.000 0.449 197 S N 1.298 116.960 115.700 -0.063 0.000 2.545 197 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 197 S C -2.332 172.212 174.600 -0.094 0.000 1.299 197 S CA -1.552 56.604 58.200 -0.074 0.000 1.048 197 S CB 0.723 63.887 63.200 -0.061 0.000 0.938 197 S HN 0.206 nan 8.310 nan 0.000 0.496 198 P HA 0.292 nan 4.420 nan 0.000 0.276 198 P C -1.065 176.152 177.300 -0.139 0.000 1.243 198 P CA -0.377 62.647 63.100 -0.128 0.000 0.768 198 P CB 0.375 31.992 31.700 -0.138 0.000 0.856 199 K N 3.077 123.402 120.400 -0.127 0.000 2.244 199 K HA 0.611 4.931 4.320 -0.000 0.000 0.260 199 K C -0.307 176.201 176.600 -0.153 0.000 0.951 199 K CA -0.660 55.547 56.287 -0.132 0.000 0.826 199 K CB 1.571 34.025 32.500 -0.078 0.000 1.108 199 K HN 0.417 nan 8.250 nan 0.000 0.433 200 L N 2.957 124.064 121.223 -0.192 0.000 2.370 200 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 200 L C -0.540 176.412 176.870 0.137 0.000 1.002 200 L CA -1.204 53.553 54.840 -0.138 0.000 0.818 200 L CB 0.984 42.946 42.059 -0.161 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.824 120.796 119.950 0.036 0.000 2.553 201 F HA 0.027 4.554 4.527 -0.000 0.000 0.356 201 F C 0.982 176.966 175.800 0.306 0.000 1.142 201 F CA -0.499 57.575 58.000 0.122 0.000 1.322 201 F CB -0.060 38.991 39.000 0.085 0.000 1.126 201 F HN 0.445 nan 8.300 nan 0.000 0.599 202 E N 0.507 120.979 120.200 0.452 0.000 2.417 202 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 202 E C 0.854 177.522 176.600 0.112 0.000 1.000 202 E CA 1.048 57.585 56.400 0.228 0.000 0.919 202 E CB 0.080 29.861 29.700 0.134 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 G N 2.916 111.620 108.800 -0.159 0.000 2.157 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G C 0.953 175.352 174.900 -0.835 0.000 0.982 203 G CA 0.358 45.188 45.100 -0.451 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.878 116.403 115.700 -0.291 0.000 2.507 204 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 204 S C 2.216 176.881 174.600 0.109 0.000 0.988 204 S CA 1.335 59.539 58.200 0.006 0.000 0.944 204 S CB -0.148 63.227 63.200 0.292 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.521 122.719 120.200 -0.004 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.585 177.214 176.600 0.049 0.000 1.000 205 E CA 1.216 57.635 56.400 0.032 0.000 0.804 205 E CB -0.529 29.141 29.700 -0.050 0.000 0.740 205 E HN 0.469 nan 8.360 nan 0.000 0.454 206 N N 0.044 118.702 118.700 -0.071 0.000 2.270 206 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 206 N C -0.697 174.992 175.510 0.298 0.000 1.117 206 N CA 0.097 53.176 53.050 0.049 0.000 0.845 206 N CB 0.165 38.640 38.487 -0.020 0.000 0.980 206 N HN 0.028 nan 8.380 nan 0.000 0.486 207 F N 1.508 121.691 119.950 0.389 0.000 2.415 207 F HA 0.448 4.975 4.527 0.000 0.000 0.348 207 F C 0.713 176.838 175.800 0.542 0.000 1.119 207 F CA -1.067 57.248 58.000 0.524 0.000 1.069 207 F CB 1.056 40.440 39.000 0.639 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.134 124.868 120.400 0.558 0.000 2.422 208 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 208 K C -0.492 175.988 176.600 -0.200 0.000 0.933 208 K CA -1.141 55.255 56.287 0.181 0.000 0.798 208 K CB 3.239 35.825 32.500 0.144 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.852 121.039 120.500 -0.521 0.000 2.837 209 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 209 R C -1.040 174.753 176.300 -0.845 0.000 0.993 209 R CA -0.943 54.642 56.100 -0.858 0.000 0.931 209 R CB 1.278 30.781 30.300 -1.329 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.991 121.996 120.400 -0.659 0.000 2.435 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.230 210 D C -0.669 175.409 176.300 -0.370 0.000 1.215 210 D CA -0.132 53.580 54.000 -0.481 0.000 0.947 210 D CB -0.320 40.134 40.800 -0.576 0.000 1.048 210 D HN 0.186 nan 8.370 nan 0.000 0.512 211 F N 2.353 122.239 119.950 -0.107 0.000 2.445 211 F HA 0.201 4.728 4.527 -0.000 0.000 0.359 211 F C 0.755 176.677 175.800 0.203 0.000 1.101 211 F CA -0.504 57.523 58.000 0.045 0.000 1.177 211 F CB 1.252 40.196 39.000 -0.094 0.000 1.110 211 F HN -0.035 nan 8.300 nan 0.000 0.522 212 V N 6.003 126.160 119.914 0.405 0.000 2.604 212 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 212 V C -1.285 174.779 176.094 -0.051 0.000 1.043 212 V CA -0.931 61.479 62.300 0.183 0.000 0.888 212 V CB 1.467 33.283 31.823 -0.011 0.000 0.995 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 Y N 4.712 124.831 120.300 -0.302 0.000 2.359 213 Y HA 0.254 4.804 4.550 -0.000 0.000 0.330 213 Y C 0.998 176.617 175.900 -0.469 0.000 1.143 213 Y CA 0.957 58.643 58.100 -0.690 0.000 1.318 213 Y CB 1.883 40.082 38.460 -0.436 0.000 1.234 213 Y HN 0.514 nan 8.280 nan 0.000 0.522 214 V N 6.203 125.393 119.914 -1.207 0.000 2.469 214 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 214 V C 1.898 177.555 176.094 -0.729 0.000 1.064 214 V CA 2.591 64.320 62.300 -0.952 0.000 1.066 214 V CB -1.044 30.154 31.823 -1.042 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.761 107.594 108.800 -0.742 0.000 2.440 215 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 215 G C 1.260 176.080 174.900 -0.134 0.000 1.154 215 G CA 1.050 46.000 45.100 -0.249 0.000 0.767 215 G HN 0.571 nan 8.290 nan 0.000 0.552 216 D N 0.115 120.486 120.400 -0.049 0.000 2.117 216 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 216 D C 2.788 179.038 176.300 -0.083 0.000 0.982 216 D CA 0.564 54.560 54.000 -0.007 0.000 0.828 216 D CB -0.542 40.367 40.800 0.181 0.000 0.967 216 D HN 0.182 nan 8.370 nan 0.000 0.464 217 V N 1.585 121.391 119.914 -0.181 0.000 2.282 217 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 217 V C 2.539 178.430 176.094 -0.338 0.000 1.057 217 V CA 1.993 64.114 62.300 -0.297 0.000 1.032 217 V CB -0.866 30.648 31.823 -0.515 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.188 122.428 122.820 -0.341 0.000 1.883 218 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 218 A C 1.999 179.467 177.584 -0.194 0.000 1.186 218 A CA 2.135 53.992 52.037 -0.301 0.000 0.624 218 A CB -0.711 18.107 19.000 -0.302 0.000 0.822 218 A HN 0.548 nan 8.150 nan 0.000 0.444 219 D N -0.304 120.017 120.400 -0.132 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.065 178.379 176.300 0.024 0.000 0.992 219 D CA 1.444 55.432 54.000 -0.019 0.000 0.833 219 D CB -0.520 40.291 40.800 0.018 0.000 0.954 219 D HN 0.204 nan 8.370 nan 0.000 0.455 220 V N 1.518 121.332 119.914 -0.166 0.000 2.287 220 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 220 V C 2.233 178.288 176.094 -0.066 0.000 1.053 220 V CA 1.461 63.556 62.300 -0.342 0.000 1.027 220 V CB -0.462 31.010 31.823 -0.585 0.000 0.646 220 V HN 0.245 nan 8.190 nan 0.000 0.447 221 N N 0.175 118.737 118.700 -0.229 0.000 2.036 221 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 221 N C 1.848 177.569 175.510 0.352 0.000 1.037 221 N CA 1.692 54.753 53.050 0.017 0.000 0.855 221 N CB -0.263 38.186 38.487 -0.064 0.000 1.033 221 N HN 0.378 nan 8.380 nan 0.000 0.423 222 L N -0.863 120.472 121.223 0.187 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.337 179.374 176.870 0.278 0.000 1.083 222 L CA 0.986 55.961 54.840 0.225 0.000 0.752 222 L CB -0.563 41.553 42.059 0.095 0.000 0.899 222 L HN 0.349 nan 8.230 nan 0.000 0.433 223 W N 0.670 122.059 121.300 0.148 0.000 2.355 223 W HA -0.234 4.426 4.660 0.000 0.000 0.309 223 W C 2.297 178.866 176.519 0.084 0.000 1.206 223 W CA 1.425 58.840 57.345 0.117 0.000 1.284 223 W CB -0.347 29.227 29.460 0.191 0.000 1.145 223 W HN -0.067 nan 8.180 nan 0.000 0.502 224 F N -0.191 120.010 119.950 0.418 0.000 2.186 224 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 224 F C 2.253 178.103 175.800 0.084 0.000 1.090 224 F CA 1.465 59.641 58.000 0.293 0.000 1.307 224 F CB -1.208 38.104 39.000 0.520 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.608 122.023 121.223 0.320 0.000 2.012 225 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 225 L C 2.041 178.922 176.870 0.018 0.000 1.073 225 L CA 1.973 56.914 54.840 0.168 0.000 0.748 225 L CB -0.897 41.326 42.059 0.273 0.000 0.891 225 L HN 0.162 nan 8.230 nan 0.000 0.431 226 E N -0.824 119.336 120.200 -0.066 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.624 178.042 176.600 -0.303 0.000 0.989 226 E CA 1.163 57.457 56.400 -0.177 0.000 0.824 226 E CB -0.129 29.445 29.700 -0.211 0.000 0.756 226 E HN 0.630 nan 8.360 nan 0.000 0.477 227 N N -0.783 117.628 118.700 -0.481 0.000 2.356 227 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 227 N C 1.125 176.464 175.510 -0.284 0.000 1.075 227 N CA 0.745 53.450 53.050 -0.576 0.000 0.889 227 N CB 1.323 39.051 38.487 -1.265 0.000 0.999 227 N HN 0.234 nan 8.380 nan 0.000 0.464 228 G N 1.226 109.944 108.800 -0.137 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.262 175.202 174.900 0.067 0.000 0.975 228 G CA 0.425 45.518 45.100 -0.012 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.994 120.966 119.914 0.096 0.000 2.740 229 V HA 0.498 4.618 4.120 -0.000 0.000 0.303 229 V C 0.981 177.295 176.094 0.366 0.000 1.054 229 V CA 0.536 62.971 62.300 0.226 0.000 1.106 229 V CB 1.486 33.455 31.823 0.243 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.580 117.470 115.700 0.317 0.000 2.638 230 S HA 0.935 5.405 4.470 -0.000 0.000 0.298 230 S C 0.350 175.151 174.600 0.336 0.000 1.111 230 S CA 0.262 58.622 58.200 0.267 0.000 1.027 230 S CB 1.701 64.984 63.200 0.138 0.000 1.064 230 S HN 1.529 nan 8.310 nan 0.000 0.525 231 G N 0.452 109.323 108.800 0.118 0.000 2.359 231 G HA2 0.143 4.103 3.960 -0.000 0.000 0.303 231 G HA3 0.143 4.103 3.960 -0.000 0.000 0.303 231 G C -1.896 172.688 174.900 -0.527 0.000 1.293 231 G CA -1.021 43.930 45.100 -0.248 0.000 0.964 231 G HN 0.642 nan 8.290 nan 0.000 0.531 232 I N 0.433 120.519 120.570 -0.807 0.000 2.389 232 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 232 I C -0.940 174.703 176.117 -0.790 0.000 0.999 232 I CA -0.513 60.411 61.300 -0.627 0.000 1.129 232 I CB 1.300 39.100 38.000 -0.333 0.000 1.288 232 I HN 0.312 nan 8.210 nan 0.000 0.444 233 F N 3.996 123.839 119.950 -0.179 0.000 2.529 233 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 233 F C 0.380 176.231 175.800 0.085 0.000 1.118 233 F CA -1.058 56.937 58.000 -0.009 0.000 0.915 233 F CB 1.126 40.131 39.000 0.009 0.000 1.161 233 F HN 0.350 nan 8.300 nan 0.000 0.445 234 N N 2.863 121.777 118.700 0.357 0.000 2.407 234 N HA 0.133 4.873 4.740 -0.000 0.000 0.250 234 N C -0.864 174.840 175.510 0.322 0.000 1.236 234 N CA 0.283 53.593 53.050 0.433 0.000 0.879 234 N CB 0.879 39.602 38.487 0.393 0.000 1.088 234 N HN 0.639 nan 8.380 nan 0.000 0.450 235 L N 1.527 122.965 121.223 0.359 0.000 2.442 235 L HA 0.583 4.923 4.340 -0.000 0.000 0.261 235 L C -0.035 176.863 176.870 0.048 0.000 1.000 235 L CA -0.287 54.654 54.840 0.169 0.000 0.882 235 L CB 0.565 42.778 42.059 0.257 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.123 108.667 108.800 -0.428 0.000 2.606 236 G HA2 0.269 4.229 3.960 -0.000 0.000 0.300 236 G HA3 0.269 4.229 3.960 -0.000 0.000 0.300 236 G C 0.469 174.756 174.900 -1.022 0.000 1.360 236 G CA 0.350 45.071 45.100 -0.633 0.000 0.783 236 G HN 0.407 nan 8.290 nan 0.000 0.484 237 T N -3.134 110.974 114.554 -0.743 0.000 2.995 237 T HA 0.322 4.671 4.350 -0.000 0.000 0.269 237 T C 2.020 176.470 174.700 -0.418 0.000 1.091 237 T CA 1.675 63.415 62.100 -0.600 0.000 1.128 237 T CB -0.143 68.614 68.868 -0.185 0.000 0.891 237 T HN 2.556 nan 8.240 nan 0.000 0.492 238 G N 1.367 109.891 108.800 -0.461 0.000 2.217 238 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 238 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 238 G C 0.197 174.954 174.900 -0.238 0.000 0.990 238 G CA -0.053 44.854 45.100 -0.322 0.000 0.627 238 G HN 0.712 nan 8.290 nan 0.000 0.522 239 R N 0.721 121.093 120.500 -0.213 0.000 2.338 239 R HA 0.688 5.027 4.340 -0.000 0.000 0.317 239 R C 0.267 176.448 176.300 -0.197 0.000 0.968 239 R CA 0.113 56.129 56.100 -0.142 0.000 0.849 239 R CB 1.707 31.971 30.300 -0.060 0.000 1.128 239 R HN 0.462 nan 8.270 nan 0.000 0.448 240 A N 3.256 125.953 122.820 -0.206 0.000 2.328 240 A HA 0.300 4.620 4.320 -0.000 0.000 0.284 240 A C -0.398 177.128 177.584 -0.096 0.000 1.160 240 A CA -0.345 51.517 52.037 -0.291 0.000 0.818 240 A CB 0.507 19.201 19.000 -0.509 0.000 1.087 240 A HN 0.733 nan 8.150 nan 0.000 0.504 241 E N 1.154 121.331 120.200 -0.039 0.000 2.288 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -0.487 176.208 176.600 0.158 0.000 0.885 241 E CA -0.750 55.703 56.400 0.088 0.000 0.767 241 E CB 2.015 31.783 29.700 0.114 0.000 1.220 241 E HN 0.753 nan 8.360 nan 0.000 0.427 242 S N 0.673 116.470 115.700 0.162 0.000 2.593 242 S HA 0.146 4.616 4.470 -0.000 0.000 0.269 242 S C 0.744 175.469 174.600 0.207 0.000 1.334 242 S CA -0.449 57.896 58.200 0.242 0.000 1.015 242 S CB 0.267 63.610 63.200 0.237 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.974 121.101 119.950 0.296 0.000 2.161 243 F HA -0.100 4.426 4.527 -0.000 0.000 0.300 243 F C 2.836 178.658 175.800 0.038 0.000 1.089 243 F CA 1.728 59.828 58.000 0.167 0.000 1.282 243 F CB -0.675 38.474 39.000 0.248 0.000 1.010 243 F HN 0.602 nan 8.300 nan 0.000 0.485 244 Q N 0.916 120.875 119.800 0.265 0.000 2.112 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 244 Q C 2.196 178.228 176.000 0.054 0.000 0.987 244 Q CA 2.078 57.969 55.803 0.147 0.000 0.858 244 Q CB -0.716 28.119 28.738 0.160 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.692 122.144 122.820 0.028 0.000 1.877 245 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 245 A C 2.322 179.838 177.584 -0.114 0.000 1.186 245 A CA 1.778 53.796 52.037 -0.031 0.000 0.620 245 A CB -0.992 17.992 19.000 -0.026 0.000 0.822 245 A HN 0.267 nan 8.150 nan 0.000 0.443 246 V N 0.002 119.772 119.914 -0.240 0.000 2.252 246 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 246 V C 3.090 179.078 176.094 -0.176 0.000 1.056 246 V CA 2.186 64.275 62.300 -0.352 0.000 1.022 246 V CB -1.427 30.013 31.823 -0.639 0.000 0.641 246 V HN 0.647 nan 8.190 nan 0.000 0.445 247 A N -0.099 122.661 122.820 -0.099 0.000 1.892 247 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 247 A C 2.012 179.575 177.584 -0.036 0.000 1.188 247 A CA 2.274 54.278 52.037 -0.055 0.000 0.631 247 A CB -0.793 18.190 19.000 -0.028 0.000 0.822 247 A HN 0.578 nan 8.150 nan 0.000 0.447 248 D N -0.005 120.382 120.400 -0.023 0.000 2.106 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 248 D C 2.277 178.581 176.300 0.005 0.000 0.997 248 D CA 1.819 55.818 54.000 -0.003 0.000 0.834 248 D CB -0.603 40.199 40.800 0.003 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.340 123.152 122.820 -0.013 0.000 1.940 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 249 A C 2.394 180.009 177.584 0.053 0.000 1.176 249 A CA 2.277 54.319 52.037 0.009 0.000 0.631 249 A CB -0.846 18.138 19.000 -0.026 0.000 0.814 249 A HN 0.251 nan 8.150 nan 0.000 0.446 250 T N 0.623 115.193 114.554 0.028 0.000 2.668 250 T HA -0.043 4.307 4.350 -0.000 0.000 0.262 250 T C 1.833 176.634 174.700 0.168 0.000 1.045 250 T CA 1.375 63.524 62.100 0.082 0.000 1.152 250 T CB -0.411 68.450 68.868 -0.010 0.000 0.864 250 T HN 0.365 nan 8.240 nan 0.000 0.419 251 L N 1.023 122.290 121.223 0.073 0.000 2.127 251 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 251 L C 3.096 180.029 176.870 0.106 0.000 1.089 251 L CA 1.300 56.184 54.840 0.073 0.000 0.757 251 L CB -0.998 41.070 42.059 0.015 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 A N -0.277 122.598 122.820 0.091 0.000 1.877 252 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 252 A C 2.218 179.853 177.584 0.084 0.000 1.186 252 A CA 1.635 53.715 52.037 0.071 0.000 0.620 252 A CB -0.896 18.139 19.000 0.059 0.000 0.822 252 A HN 0.453 nan 8.150 nan 0.000 0.443 253 Y N -0.012 120.299 120.300 0.018 0.000 2.114 253 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 253 Y C 2.480 178.333 175.900 -0.078 0.000 1.143 253 Y CA 2.294 60.373 58.100 -0.035 0.000 1.135 253 Y CB -0.332 38.096 38.460 -0.052 0.000 0.980 253 Y HN 0.490 nan 8.280 nan 0.000 0.499 254 H N 0.664 119.809 119.070 0.124 0.000 2.559 254 H HA -0.035 4.521 4.556 -0.000 0.000 0.273 254 H C 0.481 175.780 175.328 -0.049 0.000 1.000 254 H CA 1.178 57.245 56.048 0.032 0.000 1.195 254 H CB 0.238 30.034 29.762 0.057 0.000 1.368 254 H HN 0.220 nan 8.280 nan 0.000 0.592 255 K N 0.151 120.573 120.400 0.037 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.197 176.806 176.600 0.016 0.000 1.145 255 K CA 1.139 57.423 56.287 -0.005 0.000 0.831 255 K CB -1.730 30.737 32.500 -0.056 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.932 117.495 120.400 0.044 0.000 2.617 256 K HA 0.650 4.970 4.320 -0.000 0.000 0.293 256 K C -0.084 176.518 176.600 0.003 0.000 1.034 256 K CA -0.632 55.667 56.287 0.019 0.000 0.884 256 K CB 1.466 33.976 32.500 0.016 0.000 1.541 256 K HN 0.412 nan 8.250 nan 0.000 0.409 257 G N 0.011 108.800 108.800 -0.017 0.000 2.690 257 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 257 G C -1.575 173.303 174.900 -0.037 0.000 1.277 257 G CA -0.229 44.847 45.100 -0.040 0.000 0.799 257 G HN 0.780 nan 8.290 nan 0.000 0.613 258 Q N 0.079 119.851 119.800 -0.047 0.000 2.289 258 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 258 Q C 0.203 176.157 176.000 -0.076 0.000 1.038 258 Q CA -1.202 54.574 55.803 -0.045 0.000 0.812 258 Q CB 1.289 30.013 28.738 -0.024 0.000 1.300 258 Q HN 0.684 nan 8.270 nan 0.000 0.427 259 I N 3.136 123.645 120.570 -0.101 0.000 2.741 259 I HA -0.051 4.119 4.170 -0.000 0.000 0.288 259 I C 0.384 176.355 176.117 -0.243 0.000 1.192 259 I CA 1.070 62.248 61.300 -0.204 0.000 1.426 259 I CB 0.279 38.123 38.000 -0.260 0.000 1.367 259 I HN 0.732 nan 8.210 nan 0.000 0.563 260 E N 6.626 126.662 120.200 -0.273 0.000 2.199 260 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 260 E C -1.663 174.752 176.600 -0.309 0.000 0.899 260 E CA -0.632 55.647 56.400 -0.202 0.000 0.772 260 E CB 1.272 30.921 29.700 -0.084 0.000 1.155 260 E HN 0.372 nan 8.360 nan 0.000 0.408 261 Y N 4.257 124.574 120.300 0.028 0.000 2.367 261 Y HA 0.277 4.827 4.550 -0.000 0.000 0.342 261 Y C 0.368 176.299 175.900 0.051 0.000 0.979 261 Y CA -0.756 57.373 58.100 0.049 0.000 1.161 261 Y CB 0.688 39.175 38.460 0.044 0.000 1.155 261 Y HN 0.417 nan 8.280 nan 0.000 0.503 262 I N 1.904 122.592 120.570 0.196 0.000 2.664 262 I HA 0.658 4.828 4.170 -0.000 0.000 0.308 262 I C -2.705 173.485 176.117 0.122 0.000 0.984 262 I CA -2.931 58.447 61.300 0.130 0.000 1.213 262 I CB 1.335 39.393 38.000 0.096 0.000 1.379 262 I HN 0.265 nan 8.210 nan 0.000 0.501 263 P HA 0.009 nan 4.420 nan 0.000 0.266 263 P C -0.833 176.406 177.300 -0.102 0.000 1.195 263 P CA 0.183 63.291 63.100 0.012 0.000 0.768 263 P CB 0.169 31.863 31.700 -0.010 0.000 0.838 264 F N 5.159 124.977 119.950 -0.220 0.000 2.541 264 F HA 0.186 4.713 4.527 -0.000 0.000 0.378 264 F C -1.723 173.822 175.800 -0.425 0.000 1.068 264 F CA -1.863 55.867 58.000 -0.450 0.000 1.199 264 F CB -0.045 38.796 39.000 -0.265 0.000 1.091 264 F HN 0.255 nan 8.300 nan 0.000 0.555 265 P HA 0.028 nan 4.420 nan 0.000 0.267 265 P C 0.149 177.327 177.300 -0.203 0.000 1.205 265 P CA 0.019 62.827 63.100 -0.487 0.000 0.765 265 P CB 0.718 32.072 31.700 -0.576 0.000 0.828 266 D N 3.263 123.621 120.400 -0.069 0.000 2.133 266 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 266 D C 1.653 177.970 176.300 0.030 0.000 1.001 266 D CA 1.566 55.572 54.000 0.011 0.000 0.844 266 D CB -0.117 40.680 40.800 -0.005 0.000 0.944 266 D HN 0.571 nan 8.370 nan 0.000 0.447 267 K N 0.706 121.109 120.400 0.005 0.000 2.442 267 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 267 K C 1.715 178.395 176.600 0.133 0.000 1.044 267 K CA 0.854 57.178 56.287 0.062 0.000 0.948 267 K CB -0.134 32.413 32.500 0.079 0.000 0.762 267 K HN 0.237 nan 8.250 nan 0.000 0.472 268 L N 0.758 122.039 121.223 0.096 0.000 2.638 268 L HA 0.165 4.505 4.340 -0.000 0.000 0.232 268 L C 0.212 177.312 176.870 0.383 0.000 1.099 268 L CA -0.380 54.586 54.840 0.209 0.000 0.883 268 L CB 0.240 42.303 42.059 0.006 0.000 1.136 268 L HN 0.003 nan 8.230 nan 0.000 0.492 269 K N 1.304 121.913 120.400 0.348 0.000 2.472 269 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 269 K C 1.142 177.842 176.600 0.166 0.000 1.028 269 K CA 0.829 57.259 56.287 0.237 0.000 1.045 269 K CB 0.414 32.985 32.500 0.118 0.000 0.902 269 K HN 0.257 nan 8.250 nan 0.000 0.478 270 G N 2.882 111.769 108.800 0.145 0.000 2.205 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G C 0.712 175.728 174.900 0.194 0.000 0.980 270 G CA -0.060 45.119 45.100 0.132 0.000 0.632 270 G HN 0.585 nan 8.290 nan 0.000 0.533 271 R N -0.960 119.707 120.500 0.277 0.000 2.437 271 R HA 0.294 4.634 4.340 -0.000 0.000 0.257 271 R C -0.001 176.508 176.300 0.349 0.000 0.927 271 R CA -0.342 55.955 56.100 0.327 0.000 1.078 271 R CB 0.213 30.761 30.300 0.413 0.000 1.161 271 R HN 0.452 nan 8.270 nan 0.000 0.529 272 Y N 1.981 122.399 120.300 0.197 0.000 2.330 272 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 272 Y C -0.158 175.816 175.900 0.124 0.000 1.036 272 Y CA -0.901 57.311 58.100 0.186 0.000 1.125 272 Y CB 1.189 39.824 38.460 0.292 0.000 1.194 272 Y HN -0.082 nan 8.280 nan 0.000 0.469 273 Q N 4.516 124.065 119.800 -0.418 0.000 2.314 273 Q HA 0.430 4.770 4.340 -0.000 0.000 0.257 273 Q C 0.295 175.964 176.000 -0.552 0.000 0.975 273 Q CA 0.042 55.663 55.803 -0.302 0.000 0.933 273 Q CB 1.437 30.104 28.738 -0.117 0.000 1.195 273 Q HN 0.910 nan 8.270 nan 0.000 0.426 274 A N 3.739 126.482 122.820 -0.129 0.000 2.132 274 A HA 0.122 4.442 4.320 -0.000 0.000 0.213 274 A C -0.021 177.783 177.584 0.366 0.000 1.154 274 A CA 0.591 52.675 52.037 0.079 0.000 0.753 274 A CB 0.409 19.613 19.000 0.340 0.000 0.826 274 A HN 0.654 nan 8.150 nan 0.000 0.469 275 F N -0.048 119.979 119.950 0.127 0.000 2.604 275 F HA 0.483 5.009 4.527 -0.000 0.000 0.316 275 F C -0.616 175.233 175.800 0.083 0.000 1.136 275 F CA -0.024 58.059 58.000 0.139 0.000 0.989 275 F CB 1.697 40.818 39.000 0.202 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.669 116.809 114.554 -0.690 0.000 2.933 276 T HA 0.577 4.927 4.350 -0.000 0.000 0.305 276 T C -1.515 172.437 174.700 -1.245 0.000 1.092 276 T CA -0.690 60.855 62.100 -0.924 0.000 1.008 276 T CB 1.967 70.622 68.868 -0.356 0.000 1.102 276 T HN 0.850 nan 8.240 nan 0.000 0.469 277 Q N 1.908 120.868 119.800 -1.401 0.000 2.296 277 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 277 Q C -1.168 174.326 176.000 -0.843 0.000 0.936 277 Q CA -0.840 54.417 55.803 -0.910 0.000 0.834 277 Q CB 1.777 30.197 28.738 -0.529 0.000 1.340 277 Q HN 1.177 nan 8.270 nan 0.000 0.428 278 A N 3.354 125.507 122.820 -1.113 0.000 2.492 278 A HA 0.140 4.460 4.320 -0.000 0.000 0.254 278 A C -0.217 177.119 177.584 -0.413 0.000 1.091 278 A CA 0.079 51.486 52.037 -1.051 0.000 0.768 278 A CB 0.333 18.447 19.000 -1.477 0.000 1.028 278 A HN 0.745 nan 8.150 nan 0.000 0.498 279 D N 2.907 123.210 120.400 -0.160 0.000 2.339 279 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 279 D C 0.360 176.652 176.300 -0.013 0.000 1.183 279 D CA -0.079 53.886 54.000 -0.058 0.000 0.859 279 D CB 0.649 41.445 40.800 -0.008 0.000 1.067 279 D HN 0.484 nan 8.370 nan 0.000 0.484 280 L N 3.368 124.579 121.223 -0.020 0.000 2.653 280 L HA 0.039 4.379 4.340 -0.000 0.000 0.231 280 L C 1.996 178.928 176.870 0.103 0.000 1.153 280 L CA -0.119 54.746 54.840 0.042 0.000 0.933 280 L CB -0.063 42.008 42.059 0.018 0.000 1.175 280 L HN 0.333 nan 8.230 nan 0.000 0.473 281 T N -0.141 114.467 114.554 0.091 0.000 2.622 281 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 281 T C 1.734 176.530 174.700 0.160 0.000 1.047 281 T CA 1.685 63.847 62.100 0.103 0.000 1.159 281 T CB -0.129 68.787 68.868 0.080 0.000 0.863 281 T HN 0.370 nan 8.240 nan 0.000 0.422 282 N N 1.231 120.059 118.700 0.213 0.000 2.084 282 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 282 N C 1.845 177.630 175.510 0.460 0.000 1.030 282 N CA 0.741 53.993 53.050 0.338 0.000 0.849 282 N CB -0.734 37.952 38.487 0.333 0.000 1.012 282 N HN 0.192 nan 8.380 nan 0.000 0.423 283 L N 1.958 123.439 121.223 0.429 0.000 1.990 283 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 283 L C 2.148 179.114 176.870 0.159 0.000 1.072 283 L CA 1.746 56.759 54.840 0.288 0.000 0.755 283 L CB -0.377 41.845 42.059 0.271 0.000 0.889 283 L HN 0.008 nan 8.230 nan 0.000 0.432 284 R N 0.013 120.602 120.500 0.149 0.000 2.081 284 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 284 R C 2.244 178.583 176.300 0.065 0.000 1.131 284 R CA 1.386 57.531 56.100 0.075 0.000 0.960 284 R CB -1.618 28.721 30.300 0.065 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.243 124.136 122.820 0.120 0.000 1.972 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 285 A C 2.290 179.960 177.584 0.143 0.000 1.169 285 A CA 1.668 53.782 52.037 0.128 0.000 0.635 285 A CB -0.490 18.604 19.000 0.156 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.020 120.898 122.820 0.164 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.944 179.601 177.584 0.122 0.000 1.154 286 A CA 1.682 53.806 52.037 0.144 0.000 0.679 286 A CB -0.698 18.312 19.000 0.016 0.000 0.795 286 A HN 1.822 nan 8.150 nan 0.000 0.458 287 G N -3.271 105.548 108.800 0.031 0.000 2.229 287 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G C 0.071 174.759 174.900 -0.353 0.000 1.000 287 G CA 0.065 45.176 45.100 0.018 0.000 0.663 287 G HN 0.658 nan 8.290 nan 0.000 0.493 288 Y N 3.064 122.852 120.300 -0.854 0.000 2.531 288 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 288 Y C 1.041 176.609 175.900 -0.552 0.000 1.024 288 Y CA 0.303 57.685 58.100 -1.196 0.000 1.306 288 Y CB 0.885 38.660 38.460 -1.141 0.000 1.149 288 Y HN 0.217 nan 8.280 nan 0.000 0.527 289 D N 2.999 122.850 120.400 -0.915 0.000 2.500 289 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 289 D C -0.345 175.615 176.300 -0.566 0.000 1.159 289 D CA -0.161 53.532 54.000 -0.512 0.000 0.828 289 D CB 0.014 40.625 40.800 -0.315 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.861 121.665 120.400 -0.993 0.000 2.258 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 290 K C -2.166 174.111 176.600 -0.539 0.000 1.007 290 K CA -1.238 54.610 56.287 -0.732 0.000 0.941 290 K CB 0.493 32.487 32.500 -0.843 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.192 nan 4.420 nan 0.000 0.278 291 P C -1.005 176.080 177.300 -0.357 0.000 1.258 291 P CA -0.285 62.677 63.100 -0.230 0.000 0.811 291 P CB 0.530 32.159 31.700 -0.117 0.000 1.063 292 F N -0.284 119.662 119.950 -0.006 0.000 2.480 292 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 292 F C 1.193 176.994 175.800 0.001 0.000 1.091 292 F CA -0.819 57.186 58.000 0.008 0.000 0.972 292 F CB 1.510 40.515 39.000 0.009 0.000 1.150 292 F HN -0.004 nan 8.300 nan 0.000 0.467 293 K N 1.716 122.220 120.400 0.174 0.000 2.451 293 K HA 0.176 4.495 4.320 -0.000 0.000 0.280 293 K C 0.389 177.073 176.600 0.139 0.000 1.020 293 K CA -0.210 56.130 56.287 0.089 0.000 1.008 293 K CB 0.398 32.889 32.500 -0.015 0.000 0.917 293 K HN 0.762 nan 8.250 nan 0.000 0.478 294 T N -1.197 113.413 114.554 0.094 0.000 2.766 294 T HA 0.015 4.365 4.350 -0.000 0.000 0.295 294 T C 1.578 176.349 174.700 0.119 0.000 1.024 294 T CA -0.918 61.238 62.100 0.095 0.000 1.018 294 T CB 0.812 69.712 68.868 0.053 0.000 1.002 294 T HN 0.213 nan 8.240 nan 0.000 0.532 295 V N 1.898 121.869 119.914 0.096 0.000 2.282 295 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 295 V C 3.103 179.204 176.094 0.012 0.000 1.057 295 V CA 2.531 64.848 62.300 0.029 0.000 1.032 295 V CB -1.718 30.048 31.823 -0.094 0.000 0.645 295 V HN 1.100 nan 8.190 nan 0.000 0.447 296 A N -0.448 122.378 122.820 0.009 0.000 1.873 296 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 296 A C 2.134 179.730 177.584 0.019 0.000 1.193 296 A CA 2.352 54.395 52.037 0.010 0.000 0.629 296 A CB -0.577 18.430 19.000 0.012 0.000 0.826 296 A HN 0.666 nan 8.150 nan 0.000 0.447 297 E N -0.925 119.284 120.200 0.015 0.000 2.017 297 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 297 E C 2.261 178.828 176.600 -0.056 0.000 0.997 297 E CA 0.856 57.244 56.400 -0.020 0.000 0.804 297 E CB -0.506 29.172 29.700 -0.036 0.000 0.757 297 E HN 0.576 nan 8.360 nan 0.000 0.448 298 G N 0.921 109.705 108.800 -0.026 0.000 2.459 298 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 298 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 298 G C 1.772 176.796 174.900 0.206 0.000 1.183 298 G CA 1.064 46.119 45.100 -0.075 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.795 121.877 119.914 0.279 0.000 2.295 299 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 299 V C 3.351 179.520 176.094 0.125 0.000 1.049 299 V CA 2.549 64.988 62.300 0.231 0.000 1.024 299 V CB -1.100 30.719 31.823 -0.007 0.000 0.648 299 V HN 0.652 nan 8.190 nan 0.000 0.447 300 T N -1.409 113.180 114.554 0.058 0.000 2.746 300 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 300 T C 1.758 176.458 174.700 -0.000 0.000 1.039 300 T CA 1.652 63.768 62.100 0.027 0.000 1.142 300 T CB -0.378 68.545 68.868 0.092 0.000 0.866 300 T HN 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.165 120.041 120.200 0.010 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.070 178.769 176.600 0.164 0.000 0.997 301 E CA 1.027 57.435 56.400 0.013 0.000 0.801 301 E CB -0.290 29.313 29.700 -0.161 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.935 121.287 120.300 0.087 0.000 2.128 302 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 302 Y C 2.142 178.106 175.900 0.106 0.000 1.154 302 Y CA 1.467 59.702 58.100 0.225 0.000 1.149 302 Y CB -0.392 38.277 38.460 0.348 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.258 119.262 119.600 -0.133 0.000 2.108 303 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 303 M C 2.472 178.350 176.300 -0.703 0.000 1.066 303 M CA 1.653 56.575 55.300 -0.629 0.000 1.107 303 M CB -1.810 30.139 32.600 -1.084 0.000 1.356 303 M HN 0.366 nan 8.290 nan 0.000 0.406 304 A N -1.073 121.484 122.820 -0.439 0.000 1.877 304 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 304 A C 2.073 179.700 177.584 0.071 0.000 1.186 304 A CA 1.634 53.638 52.037 -0.055 0.000 0.620 304 A CB -1.372 17.695 19.000 0.112 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.483 121.781 121.300 -0.003 0.000 2.363 305 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 305 W C 1.499 178.039 176.519 0.035 0.000 1.212 305 W CA 1.600 58.984 57.345 0.064 0.000 1.260 305 W CB -0.162 29.398 29.460 0.165 0.000 1.131 305 W HN 0.240 nan 8.180 nan 0.000 0.530 306 L N 0.843 122.137 121.223 0.118 0.000 2.465 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 306 L C 0.448 177.205 176.870 -0.189 0.000 1.145 306 L CA 0.614 55.398 54.840 -0.092 0.000 0.834 306 L CB -0.756 41.228 42.059 -0.124 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.154 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667