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 3lyc_1_P DATA FIRST_RESID 30 DATA SEQUENCE NITTENIPVS EYDCLELEGG GXVVNYTQSD APEGLEIKTD RNIFEKYEFN DATA SEQUENCE VENHKLKIRP KKEFRKXXXX XPTEFXVTAN SRNLKKLAAA GSTHVNINSP DATA SEQUENCE LQAEEFEAGL AGSGIIQFHD TASFTNLKIE IAGSGDFVGH KVYCEELNGD DATA SEQUENCE XAGSNTIVLG GTVGIAEFSI AGSGTVRAFD CTXDELECKI AGSGDIEAFV DATA SEQUENCE VNKIKAEIAG SGSVKYKGDP QDIQKKVXGS GKIEKVE 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.528 175.510 0.031 0.000 1.280 30 N CA 0.000 53.062 53.050 0.019 0.000 0.885 30 N CB 0.000 38.498 38.487 0.018 0.000 1.341 31 I N 1.781 122.367 120.570 0.026 0.000 2.474 31 I HA 0.541 4.711 4.170 -0.000 0.000 0.287 31 I C 0.586 176.729 176.117 0.044 0.000 1.048 31 I CA 0.109 61.432 61.300 0.039 0.000 1.383 31 I CB 0.837 38.852 38.000 0.024 0.000 1.412 31 I HN 0.576 nan 8.210 nan 0.000 0.531 32 T N 4.261 118.872 114.554 0.095 0.000 2.906 32 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 32 T C -0.165 174.589 174.700 0.091 0.000 1.075 32 T CA -0.524 61.599 62.100 0.038 0.000 1.005 32 T CB 2.024 70.835 68.868 -0.094 0.000 1.136 32 T HN 0.513 nan 8.240 nan 0.000 0.498 33 T N 2.269 116.825 114.554 0.004 0.000 2.934 33 T HA 0.485 4.835 4.350 -0.000 0.000 0.328 33 T C -0.735 173.941 174.700 -0.039 0.000 1.068 33 T CA -0.542 61.578 62.100 0.033 0.000 1.018 33 T CB 0.761 69.640 68.868 0.018 0.000 1.009 33 T HN 0.422 nan 8.240 nan 0.000 0.471 34 E N 2.396 122.570 120.200 -0.044 0.000 2.176 34 E HA 0.341 4.691 4.350 -0.000 0.000 0.267 34 E C -0.312 176.262 176.600 -0.043 0.000 0.893 34 E CA -1.034 55.297 56.400 -0.116 0.000 0.761 34 E CB 1.785 31.300 29.700 -0.308 0.000 1.133 34 E HN 0.532 nan 8.360 nan 0.000 0.409 35 N N 3.303 121.977 118.700 -0.043 0.000 2.439 35 N HA 0.062 4.802 4.740 -0.000 0.000 0.243 35 N C -0.526 174.965 175.510 -0.031 0.000 1.088 35 N CA -0.327 52.707 53.050 -0.027 0.000 0.940 35 N CB -0.016 38.463 38.487 -0.013 0.000 1.180 35 N HN 0.441 nan 8.380 nan 0.000 0.505 36 I N 4.585 125.126 120.570 -0.049 0.000 2.529 36 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 36 I C -1.823 174.300 176.117 0.009 0.000 1.082 36 I CA -2.077 59.202 61.300 -0.035 0.000 1.406 36 I CB 0.463 38.404 38.000 -0.098 0.000 1.405 36 I HN 0.296 nan 8.210 nan 0.000 0.548 37 P HA 0.264 nan 4.420 nan 0.000 0.275 37 P C -0.920 176.421 177.300 0.069 0.000 1.228 37 P CA -0.141 62.987 63.100 0.047 0.000 0.786 37 P CB 0.879 32.604 31.700 0.042 0.000 0.927 38 V N -0.998 118.972 119.914 0.093 0.000 2.932 38 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 38 V C -0.035 176.156 176.094 0.161 0.000 1.147 38 V CA -0.772 61.606 62.300 0.130 0.000 0.951 38 V CB 1.470 33.397 31.823 0.173 0.000 1.031 38 V HN 0.631 nan 8.190 nan 0.000 0.426 39 S N 1.852 117.651 115.700 0.165 0.000 2.566 39 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 39 S C 0.145 174.886 174.600 0.235 0.000 1.150 39 S CA -0.336 57.955 58.200 0.150 0.000 1.032 39 S CB 0.776 64.028 63.200 0.086 0.000 1.157 39 S HN 1.106 nan 8.310 nan 0.000 0.507 40 E N 0.646 120.948 120.200 0.169 0.000 2.299 40 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 40 E C -1.337 175.445 176.600 0.303 0.000 1.043 40 E CA -0.383 56.126 56.400 0.182 0.000 0.895 40 E CB 0.077 29.880 29.700 0.171 0.000 1.011 40 E HN 0.601 nan 8.360 nan 0.000 0.432 41 Y N 2.064 122.465 120.300 0.167 0.000 2.571 41 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 41 Y C -0.668 175.322 175.900 0.150 0.000 1.076 41 Y CA -1.018 57.187 58.100 0.175 0.000 1.029 41 Y CB 1.250 39.788 38.460 0.131 0.000 1.308 41 Y HN 0.364 nan 8.280 nan 0.000 0.461 42 D N -0.425 120.107 120.400 0.220 0.000 2.514 42 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 42 D C -0.330 176.050 176.300 0.133 0.000 1.159 42 D CA 0.145 54.200 54.000 0.093 0.000 0.823 42 D CB -0.155 40.662 40.800 0.028 0.000 1.097 42 D HN 0.488 nan 8.370 nan 0.000 0.519 43 C N 0.501 119.929 119.300 0.213 0.000 2.486 43 C HA 0.794 5.254 4.460 -0.000 0.000 0.348 43 C C -0.696 174.384 174.990 0.150 0.000 1.203 43 C CA -0.814 58.267 59.018 0.105 0.000 1.911 43 C CB 1.305 29.077 27.740 0.054 0.000 2.340 43 C HN 0.359 nan 8.230 nan 0.000 0.511 44 L N 2.244 123.495 121.223 0.047 0.000 2.573 44 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 44 L C -0.721 176.152 176.870 0.005 0.000 0.997 44 L CA 0.207 55.067 54.840 0.032 0.000 0.890 44 L CB 0.683 42.769 42.059 0.043 0.000 1.179 44 L HN 0.745 nan 8.230 nan 0.000 0.439 45 E N 5.620 125.819 120.200 -0.000 0.000 2.146 45 E HA 0.601 4.951 4.350 -0.000 0.000 0.282 45 E C -1.160 175.445 176.600 0.008 0.000 0.989 45 E CA -0.440 55.958 56.400 -0.003 0.000 0.799 45 E CB 1.679 31.374 29.700 -0.010 0.000 1.088 45 E HN 0.489 nan 8.360 nan 0.000 0.397 46 L N 3.078 124.306 121.223 0.009 0.000 2.386 46 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 46 L C -0.498 176.377 176.870 0.007 0.000 0.993 46 L CA -0.728 54.121 54.840 0.015 0.000 0.819 46 L CB 1.668 43.732 42.059 0.008 0.000 1.294 46 L HN 0.607 nan 8.230 nan 0.000 0.414 47 E N 2.022 122.239 120.200 0.029 0.000 2.378 47 E HA 0.684 5.034 4.350 -0.000 0.000 0.282 47 E C -0.835 175.827 176.600 0.103 0.000 0.910 47 E CA -0.732 55.685 56.400 0.028 0.000 0.816 47 E CB 2.020 31.721 29.700 0.000 0.000 1.359 47 E HN 0.674 nan 8.360 nan 0.000 0.397 48 G N 1.118 109.952 108.800 0.056 0.000 2.706 48 G HA2 0.711 4.671 3.960 -0.000 0.000 0.307 48 G HA3 0.711 4.671 3.960 -0.000 0.000 0.307 48 G C -1.114 173.805 174.900 0.031 0.000 1.307 48 G CA -0.500 44.670 45.100 0.118 0.000 0.790 48 G HN 0.564 nan 8.290 nan 0.000 0.503 49 G N -0.722 108.094 108.800 0.027 0.000 2.866 49 G HA2 0.769 4.729 3.960 -0.000 0.000 0.291 49 G HA3 0.769 4.729 3.960 -0.000 0.000 0.291 49 G C 0.374 175.275 174.900 0.001 0.000 1.476 49 G CA 0.687 45.806 45.100 0.032 0.000 1.048 49 G HN 2.074 nan 8.290 nan 0.000 0.542 53 V N 4.065 124.034 119.914 0.093 0.000 2.495 53 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 53 V C -0.395 175.803 176.094 0.173 0.000 1.031 53 V CA -0.677 61.697 62.300 0.124 0.000 0.871 53 V CB 2.327 34.224 31.823 0.124 0.000 0.988 53 V HN 0.878 nan 8.190 nan 0.000 0.432 54 N N 3.625 122.426 118.700 0.167 0.000 2.696 54 N HA 0.279 5.019 4.740 -0.000 0.000 0.246 54 N C -1.065 174.567 175.510 0.203 0.000 1.057 54 N CA -0.251 52.901 53.050 0.169 0.000 0.867 54 N CB 1.617 40.163 38.487 0.098 0.000 1.141 54 N HN 0.778 nan 8.380 nan 0.000 0.517 55 Y N 1.368 121.754 120.300 0.143 0.000 2.354 55 Y HA 0.494 5.044 4.550 -0.000 0.000 0.322 55 Y C -0.265 175.713 175.900 0.130 0.000 1.253 55 Y CA 0.143 58.334 58.100 0.152 0.000 1.272 55 Y CB 1.271 39.845 38.460 0.190 0.000 1.255 55 Y HN 0.175 nan 8.280 nan 0.000 0.500 56 T N 4.783 118.757 114.554 -0.967 0.000 3.105 56 T HA 0.142 4.492 4.350 -0.000 0.000 0.321 56 T C -1.543 172.625 174.700 -0.887 0.000 1.135 56 T CA -0.819 60.909 62.100 -0.619 0.000 1.053 56 T CB 1.371 70.082 68.868 -0.262 0.000 1.133 56 T HN 0.672 nan 8.240 nan 0.000 0.463 57 Q N 2.394 121.979 119.800 -0.358 0.000 2.294 57 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 57 Q C -0.451 175.493 176.000 -0.094 0.000 0.955 57 Q CA -0.306 55.427 55.803 -0.117 0.000 0.936 57 Q CB 0.500 29.311 28.738 0.122 0.000 1.188 57 Q HN 0.854 nan 8.270 nan 0.000 0.420 58 S N 1.645 117.293 115.700 -0.087 0.000 2.638 58 S HA 0.203 4.673 4.470 -0.000 0.000 0.274 58 S C -0.069 174.508 174.600 -0.038 0.000 1.157 58 S CA -0.810 57.355 58.200 -0.060 0.000 0.826 58 S CB 1.367 64.525 63.200 -0.071 0.000 1.139 58 S HN 0.665 nan 8.310 nan 0.000 0.474 59 D N 0.765 121.148 120.400 -0.028 0.000 2.323 59 D HA 0.236 4.876 4.640 -0.000 0.000 0.209 59 D C 0.937 177.227 176.300 -0.017 0.000 0.973 59 D CA 0.670 54.659 54.000 -0.019 0.000 0.874 59 D CB -0.225 40.565 40.800 -0.016 0.000 0.930 59 D HN 0.849 nan 8.370 nan 0.000 0.521 60 A N 0.847 123.655 122.820 -0.021 0.000 2.406 60 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 60 A C -2.100 175.478 177.584 -0.009 0.000 1.082 60 A CA -0.856 51.173 52.037 -0.014 0.000 0.786 60 A CB -0.318 18.673 19.000 -0.016 0.000 1.029 60 A HN 0.093 nan 8.150 nan 0.000 0.495 61 P HA 0.198 nan 4.420 nan 0.000 0.268 61 P C -0.615 176.701 177.300 0.027 0.000 1.208 61 P CA 0.008 63.117 63.100 0.015 0.000 0.777 61 P CB 0.260 31.974 31.700 0.023 0.000 0.875 62 E N 0.282 120.511 120.200 0.048 0.000 2.417 62 E HA 0.431 4.781 4.350 -0.000 0.000 0.261 62 E C 0.546 177.228 176.600 0.136 0.000 1.000 62 E CA 0.699 57.165 56.400 0.109 0.000 0.919 62 E CB -0.137 29.669 29.700 0.176 0.000 0.955 62 E HN 0.539 nan 8.360 nan 0.000 0.455 63 G N 2.527 111.413 108.800 0.143 0.000 2.719 63 G HA2 0.454 4.414 3.960 -0.000 0.000 0.284 63 G HA3 0.454 4.414 3.960 -0.000 0.000 0.284 63 G C -1.720 173.247 174.900 0.112 0.000 1.488 63 G CA -0.625 44.538 45.100 0.105 0.000 1.139 63 G HN 0.337 nan 8.290 nan 0.000 0.552 64 L N 1.321 122.602 121.223 0.097 0.000 2.307 64 L HA 0.823 5.163 4.340 -0.000 0.000 0.284 64 L C -0.240 176.642 176.870 0.020 0.000 1.023 64 L CA -0.773 54.108 54.840 0.070 0.000 0.810 64 L CB 1.714 43.803 42.059 0.050 0.000 1.231 64 L HN 0.584 nan 8.230 nan 0.000 0.423 65 E N 4.281 124.492 120.200 0.018 0.000 2.260 65 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 65 E C -1.637 174.963 176.600 0.000 0.000 0.887 65 E CA -0.646 55.755 56.400 0.002 0.000 0.777 65 E CB 1.403 31.113 29.700 0.016 0.000 1.205 65 E HN 0.565 nan 8.360 nan 0.000 0.414 66 I N 2.904 123.462 120.570 -0.021 0.000 2.648 66 I HA 0.515 4.685 4.170 -0.000 0.000 0.304 66 I C -0.114 176.034 176.117 0.052 0.000 1.009 66 I CA -0.233 61.049 61.300 -0.031 0.000 1.114 66 I CB 1.792 39.649 38.000 -0.239 0.000 1.293 66 I HN 0.527 nan 8.210 nan 0.000 0.449 67 K N 2.391 122.791 120.400 -0.001 0.000 2.640 67 K HA 0.822 5.142 4.320 -0.000 0.000 0.245 67 K C -0.660 175.882 176.600 -0.096 0.000 0.962 67 K CA -0.534 55.769 56.287 0.026 0.000 0.896 67 K CB 1.585 34.108 32.500 0.037 0.000 1.147 67 K HN 0.797 nan 8.250 nan 0.000 0.445 68 T N -0.344 114.131 114.554 -0.132 0.000 2.658 68 T HA 0.367 4.717 4.350 -0.000 0.000 0.306 68 T C -1.446 173.197 174.700 -0.095 0.000 1.544 68 T CA -0.344 61.582 62.100 -0.290 0.000 0.991 68 T CB 0.990 69.325 68.868 -0.889 0.000 1.774 68 T HN 0.557 nan 8.240 nan 0.000 0.479 69 D N 0.880 121.195 120.400 -0.142 0.000 2.368 69 D HA 0.376 5.016 4.640 -0.000 0.000 0.240 69 D C 1.494 177.863 176.300 0.114 0.000 1.169 69 D CA 0.307 54.304 54.000 -0.004 0.000 0.906 69 D CB 0.706 41.492 40.800 -0.024 0.000 1.187 69 D HN 0.699 nan 8.370 nan 0.000 0.435 70 R N 1.581 122.175 120.500 0.156 0.000 2.189 70 R HA -0.121 4.219 4.340 -0.000 0.000 0.223 70 R C 1.388 177.787 176.300 0.165 0.000 1.092 70 R CA 1.107 57.335 56.100 0.213 0.000 0.989 70 R CB -1.154 29.207 30.300 0.102 0.000 0.876 70 R HN 0.417 nan 8.270 nan 0.000 0.457 71 N N 0.346 119.101 118.700 0.090 0.000 2.309 71 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 71 N C 1.912 177.470 175.510 0.081 0.000 1.018 71 N CA 1.864 54.959 53.050 0.074 0.000 0.876 71 N CB -0.324 38.194 38.487 0.051 0.000 0.972 71 N HN 0.542 nan 8.380 nan 0.000 0.434 72 I N -0.621 119.950 120.570 0.003 0.000 2.339 72 I HA 0.058 4.228 4.170 -0.000 0.000 0.245 72 I C 2.156 178.301 176.117 0.048 0.000 1.096 72 I CA 0.848 62.112 61.300 -0.060 0.000 1.408 72 I CB -1.448 36.224 38.000 -0.546 0.000 1.092 72 I HN -0.104 nan 8.210 nan 0.000 0.423 73 F N 1.942 121.933 119.950 0.068 0.000 2.154 73 F HA -0.110 4.417 4.527 0.000 0.000 0.301 73 F C 2.905 178.809 175.800 0.173 0.000 1.087 73 F CA 2.427 60.532 58.000 0.174 0.000 1.274 73 F CB -0.997 38.050 39.000 0.079 0.000 1.009 73 F HN 0.446 nan 8.300 nan 0.000 0.485 74 E N 0.017 120.388 120.200 0.285 0.000 2.170 74 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 74 E C 2.108 178.784 176.600 0.127 0.000 0.981 74 E CA 1.242 57.749 56.400 0.178 0.000 0.830 74 E CB -0.656 29.120 29.700 0.126 0.000 0.775 74 E HN 0.299 nan 8.360 nan 0.000 0.470 75 K N -1.203 119.280 120.400 0.137 0.000 2.356 75 K HA 0.264 4.584 4.320 -0.000 0.000 0.195 75 K C -0.039 176.554 176.600 -0.012 0.000 1.037 75 K CA 0.011 56.338 56.287 0.067 0.000 1.014 75 K CB -0.158 32.394 32.500 0.086 0.000 0.815 75 K HN 0.619 nan 8.250 nan 0.000 0.507 76 Y N 1.306 121.558 120.300 -0.081 0.000 2.519 76 Y HA 0.388 4.938 4.550 -0.000 0.000 0.324 76 Y C 0.531 176.173 175.900 -0.429 0.000 1.214 76 Y CA -1.424 56.519 58.100 -0.263 0.000 1.260 76 Y CB 1.230 39.496 38.460 -0.322 0.000 1.311 76 Y HN 0.174 nan 8.280 nan 0.000 0.505 77 E N 0.125 120.007 120.200 -0.529 0.000 2.369 77 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 77 E C -1.872 174.241 176.600 -0.811 0.000 0.909 77 E CA -0.766 55.336 56.400 -0.498 0.000 0.775 77 E CB 1.688 31.270 29.700 -0.198 0.000 1.270 77 E HN 0.463 nan 8.360 nan 0.000 0.445 78 F N -0.198 119.811 119.950 0.099 0.000 2.733 78 F HA 0.292 4.819 4.527 -0.000 0.000 0.380 78 F C 0.649 176.467 175.800 0.030 0.000 1.324 78 F CA -0.443 57.600 58.000 0.073 0.000 1.178 78 F CB 0.159 39.212 39.000 0.087 0.000 1.093 78 F HN 0.657 nan 8.300 nan 0.000 0.512 79 N N 0.214 118.977 118.700 0.103 0.000 2.525 79 N HA 0.557 5.297 4.740 -0.000 0.000 0.271 79 N C -0.390 175.139 175.510 0.031 0.000 1.194 79 N CA -0.284 52.805 53.050 0.065 0.000 0.964 79 N CB 1.292 39.798 38.487 0.032 0.000 1.126 79 N HN 0.042 nan 8.380 nan 0.000 0.452 80 V N 1.101 121.028 119.914 0.022 0.000 2.277 80 V HA 0.627 4.747 4.120 -0.000 0.000 0.269 80 V C 0.501 176.593 176.094 -0.004 0.000 1.036 80 V CA -0.489 61.811 62.300 0.001 0.000 0.821 80 V CB 0.140 31.970 31.823 0.012 0.000 1.052 80 V HN 1.036 nan 8.190 nan 0.000 0.462 81 E N 2.802 122.999 120.200 -0.004 0.000 2.179 81 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 81 E C 0.442 177.039 176.600 -0.005 0.000 0.945 81 E CA -0.862 55.530 56.400 -0.014 0.000 0.792 81 E CB 0.722 30.418 29.700 -0.006 0.000 1.125 81 E HN 0.748 nan 8.360 nan 0.000 0.397 82 N N 2.634 121.311 118.700 -0.037 0.000 2.727 82 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 82 N C -0.205 175.389 175.510 0.140 0.000 1.048 82 N CA 1.394 54.458 53.050 0.025 0.000 0.714 82 N CB -1.978 36.553 38.487 0.073 0.000 0.959 82 N HN 0.876 nan 8.380 nan 0.000 0.544 83 H N -3.498 115.619 119.070 0.078 0.000 2.936 83 H HA -0.182 4.374 4.556 -0.000 0.000 0.276 83 H C -0.495 174.923 175.328 0.150 0.000 1.216 83 H CA 1.347 57.469 56.048 0.123 0.000 1.132 83 H CB -1.528 28.288 29.762 0.091 0.000 1.303 83 H HN 0.523 nan 8.280 nan 0.000 0.370 84 K N 0.935 121.433 120.400 0.162 0.000 2.502 84 K HA 0.337 4.657 4.320 -0.000 0.000 0.254 84 K C -0.138 176.466 176.600 0.007 0.000 0.947 84 K CA -1.029 55.321 56.287 0.104 0.000 0.834 84 K CB 2.264 34.800 32.500 0.060 0.000 1.112 84 K HN -0.096 nan 8.250 nan 0.000 0.427 85 L N 4.312 125.474 121.223 -0.102 0.000 2.401 85 L HA 0.124 4.464 4.340 -0.000 0.000 0.283 85 L C -0.733 176.085 176.870 -0.087 0.000 1.151 85 L CA 0.215 54.909 54.840 -0.244 0.000 0.942 85 L CB -0.494 41.155 42.059 -0.684 0.000 1.283 85 L HN 0.381 nan 8.230 nan 0.000 0.442 86 K N 6.495 126.876 120.400 -0.032 0.000 2.273 86 K HA 0.382 4.702 4.320 -0.000 0.000 0.287 86 K C -0.665 175.944 176.600 0.015 0.000 1.089 86 K CA -0.044 56.238 56.287 -0.009 0.000 0.909 86 K CB 0.770 33.260 32.500 -0.018 0.000 1.123 86 K HN 0.546 nan 8.250 nan 0.000 0.473 87 I N 5.741 126.341 120.570 0.051 0.000 2.330 87 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 87 I C 0.133 176.313 176.117 0.105 0.000 1.025 87 I CA -0.506 60.856 61.300 0.104 0.000 1.197 87 I CB 0.334 38.472 38.000 0.230 0.000 1.358 87 I HN 0.613 nan 8.210 nan 0.000 0.467 88 R N 5.285 125.795 120.500 0.016 0.000 2.752 88 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 88 R C -3.303 172.671 176.300 -0.543 0.000 1.026 88 R CA -1.997 54.038 56.100 -0.107 0.000 0.901 88 R CB 0.993 31.221 30.300 -0.119 0.000 1.243 88 R HN -0.005 nan 8.270 nan 0.000 0.463 89 P HA 0.113 nan 4.420 nan 0.000 0.272 89 P C -0.732 176.300 177.300 -0.446 0.000 1.223 89 P CA -0.084 62.450 63.100 -0.943 0.000 0.784 89 P CB 0.454 31.766 31.700 -0.646 0.000 0.923 90 K N 2.710 122.912 120.400 -0.331 0.000 2.416 90 K HA -0.038 4.282 4.320 -0.000 0.000 0.283 90 K C 1.213 177.728 176.600 -0.142 0.000 1.037 90 K CA 0.147 56.325 56.287 -0.182 0.000 0.995 90 K CB -0.841 31.593 32.500 -0.111 0.000 0.938 90 K HN 0.569 nan 8.250 nan 0.000 0.475 91 K N 1.270 121.603 120.400 -0.111 0.000 2.228 91 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 91 K C 1.129 177.690 176.600 -0.065 0.000 1.045 91 K CA 2.050 58.286 56.287 -0.084 0.000 0.931 91 K CB 0.281 32.743 32.500 -0.064 0.000 0.727 91 K HN 0.841 nan 8.250 nan 0.000 0.458 92 E N -0.993 119.172 120.200 -0.058 0.000 2.349 92 E HA -0.004 4.346 4.350 -0.000 0.000 0.201 92 E C -0.772 175.804 176.600 -0.041 0.000 1.087 92 E CA -0.109 56.266 56.400 -0.041 0.000 1.128 92 E CB -0.389 29.294 29.700 -0.028 0.000 1.188 92 E HN 0.194 nan 8.360 nan 0.000 0.445 93 F N 0.798 120.713 119.950 -0.058 0.000 3.361 93 F HA 0.590 5.117 4.527 -0.000 0.000 0.390 93 F C 0.365 176.124 175.800 -0.067 0.000 1.251 93 F CA -0.934 57.034 58.000 -0.052 0.000 1.260 93 F CB 0.402 39.372 39.000 -0.050 0.000 1.847 93 F HN 0.057 nan 8.300 nan 0.000 0.673 94 R N 1.280 121.752 120.500 -0.047 0.000 4.109 94 R HA 0.394 4.734 4.340 -0.000 0.000 0.101 94 R C 1.183 177.468 176.300 -0.025 0.000 0.690 94 R CA 0.617 56.690 56.100 -0.046 0.000 1.473 94 R CB 0.319 30.586 30.300 -0.054 0.000 1.608 94 R HN 0.667 nan 8.270 nan 0.000 0.431 102 T N -1.135 113.442 114.554 0.038 0.000 2.939 102 T HA 0.153 4.503 4.350 -0.000 0.000 0.254 102 T C 0.532 175.256 174.700 0.041 0.000 1.041 102 T CA 1.572 63.692 62.100 0.034 0.000 1.142 102 T CB 0.204 69.086 68.868 0.022 0.000 0.874 102 T HN 0.698 nan 8.240 nan 0.000 0.452 103 E N -1.168 119.055 120.200 0.039 0.000 2.331 103 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 103 E C -1.968 174.683 176.600 0.084 0.000 0.895 103 E CA -0.809 55.623 56.400 0.054 0.000 0.753 103 E CB 1.866 31.582 29.700 0.027 0.000 1.216 103 E HN 0.139 nan 8.360 nan 0.000 0.434 107 T N 3.090 117.700 114.554 0.094 0.000 2.841 107 T HA 0.914 5.264 4.350 -0.000 0.000 0.285 107 T C -0.216 174.547 174.700 0.104 0.000 0.991 107 T CA 0.107 62.260 62.100 0.089 0.000 0.966 107 T CB 1.792 70.692 68.868 0.054 0.000 0.962 107 T HN 1.319 nan 8.240 nan 0.000 0.438 108 A N 3.457 126.356 122.820 0.131 0.000 2.583 108 A HA 0.967 5.287 4.320 -0.000 0.000 0.289 108 A C -1.431 176.187 177.584 0.057 0.000 1.151 108 A CA -0.959 51.184 52.037 0.176 0.000 0.695 108 A CB 1.655 20.849 19.000 0.324 0.000 1.290 108 A HN 0.844 nan 8.150 nan 0.000 0.419 109 N N -0.973 117.789 118.700 0.103 0.000 2.961 109 N HA 0.711 5.451 4.740 -0.000 0.000 0.245 109 N C -1.098 174.440 175.510 0.047 0.000 1.404 109 N CA 0.218 53.190 53.050 -0.130 0.000 0.880 109 N CB 1.430 39.836 38.487 -0.135 0.000 1.461 109 N HN 1.678 nan 8.380 nan 0.000 0.510 110 S N -3.213 112.453 115.700 -0.057 0.000 2.615 110 S HA 0.697 5.167 4.470 -0.000 0.000 0.268 110 S C 0.693 175.262 174.600 -0.050 0.000 1.146 110 S CA -0.142 57.988 58.200 -0.116 0.000 0.818 110 S CB 1.522 64.484 63.200 -0.397 0.000 1.111 110 S HN 0.991 nan 8.310 nan 0.000 0.465 111 R N 0.700 121.156 120.500 -0.072 0.000 2.090 111 R HA 0.320 4.660 4.340 -0.000 0.000 0.228 111 R C 0.553 176.862 176.300 0.015 0.000 1.110 111 R CA 1.595 57.681 56.100 -0.024 0.000 0.973 111 R CB -1.296 28.988 30.300 -0.027 0.000 0.869 111 R HN 0.761 nan 8.270 nan 0.000 0.440 112 N N -1.750 116.955 118.700 0.009 0.000 2.455 112 N HA 0.639 5.379 4.740 -0.000 0.000 0.278 112 N C -1.967 173.598 175.510 0.091 0.000 1.291 112 N CA -0.739 52.347 53.050 0.060 0.000 0.780 112 N CB 1.935 40.441 38.487 0.031 0.000 1.520 112 N HN 0.176 nan 8.380 nan 0.000 0.486 113 L N 1.171 122.486 121.223 0.153 0.000 2.661 113 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 113 L C -0.028 176.962 176.870 0.200 0.000 0.956 113 L CA -0.244 54.690 54.840 0.157 0.000 0.918 113 L CB 1.081 43.242 42.059 0.170 0.000 1.280 113 L HN 0.753 nan 8.230 nan 0.000 0.416 114 K N 2.590 122.972 120.400 -0.030 0.000 2.402 114 K HA 0.391 4.711 4.320 -0.000 0.000 0.203 114 K C 0.072 176.286 176.600 -0.644 0.000 1.077 114 K CA -0.356 55.815 56.287 -0.192 0.000 1.051 114 K CB 0.916 33.373 32.500 -0.072 0.000 0.907 114 K HN 0.337 nan 8.250 nan 0.000 0.554 115 K N 1.079 121.125 120.400 -0.591 0.000 2.523 115 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 115 K C -2.203 174.165 176.600 -0.387 0.000 0.932 115 K CA -0.978 54.969 56.287 -0.567 0.000 0.812 115 K CB 1.907 34.249 32.500 -0.264 0.000 1.326 115 K HN 0.081 nan 8.250 nan 0.000 0.433 116 L N 2.974 124.021 121.223 -0.294 0.000 2.504 116 L HA 0.617 4.957 4.340 -0.000 0.000 0.265 116 L C -1.778 175.086 176.870 -0.009 0.000 0.975 116 L CA -0.090 54.725 54.840 -0.040 0.000 0.864 116 L CB 1.529 43.704 42.059 0.193 0.000 1.212 116 L HN 0.665 nan 8.230 nan 0.000 0.416 117 A N 4.192 127.003 122.820 -0.014 0.000 2.318 117 A HA 0.990 5.310 4.320 -0.000 0.000 0.317 117 A C -0.680 176.904 177.584 0.001 0.000 1.159 117 A CA 0.092 52.122 52.037 -0.011 0.000 0.799 117 A CB 1.262 20.245 19.000 -0.027 0.000 1.194 117 A HN 1.227 nan 8.150 nan 0.000 0.479 118 A N 1.488 124.309 122.820 0.002 0.000 2.398 118 A HA 0.867 5.187 4.320 -0.000 0.000 0.301 118 A C -0.358 177.220 177.584 -0.011 0.000 1.041 118 A CA 0.087 52.122 52.037 -0.003 0.000 0.711 118 A CB 1.386 20.385 19.000 -0.002 0.000 1.240 118 A HN 2.328 nan 8.150 nan 0.000 0.420 119 A N 1.573 124.386 122.820 -0.013 0.000 2.359 119 A HA 0.940 5.260 4.320 -0.000 0.000 0.303 119 A C 0.465 178.042 177.584 -0.013 0.000 1.066 119 A CA 0.318 52.347 52.037 -0.014 0.000 0.730 119 A CB 0.746 19.738 19.000 -0.014 0.000 1.211 119 A HN 2.907 nan 8.150 nan 0.000 0.439 120 G N 0.256 109.049 108.800 -0.012 0.000 2.512 120 G HA2 0.410 4.370 3.960 -0.000 0.000 0.210 120 G HA3 0.410 4.370 3.960 -0.000 0.000 0.210 120 G C 0.438 175.331 174.900 -0.011 0.000 1.295 120 G CA -0.099 44.996 45.100 -0.008 0.000 0.934 120 G HN 2.205 nan 8.290 nan 0.000 0.554 121 S N 0.548 116.244 115.700 -0.006 0.000 3.517 121 S HA 0.666 5.136 4.470 -0.000 0.000 0.284 121 S C 0.719 175.306 174.600 -0.022 0.000 1.260 121 S CA 1.539 59.736 58.200 -0.004 0.000 0.975 121 S CB -0.803 62.401 63.200 0.007 0.000 1.540 121 S HN 2.146 nan 8.310 nan 0.000 0.506 122 T N -0.817 113.724 114.554 -0.021 0.000 2.903 122 T HA 0.649 4.999 4.350 -0.000 0.000 0.299 122 T C -1.012 173.702 174.700 0.023 0.000 1.093 122 T CA -0.669 61.414 62.100 -0.028 0.000 1.002 122 T CB 1.303 70.137 68.868 -0.056 0.000 1.127 122 T HN 0.510 nan 8.240 nan 0.000 0.488 123 H N 0.688 119.733 119.070 -0.041 0.000 2.970 123 H HA 0.618 5.174 4.556 -0.000 0.000 0.315 123 H C -1.382 173.953 175.328 0.011 0.000 0.992 123 H CA -0.672 55.369 56.048 -0.012 0.000 1.363 123 H CB 1.059 30.822 29.762 0.001 0.000 1.532 123 H HN 0.606 nan 8.280 nan 0.000 0.514 124 V N 5.650 125.591 119.914 0.045 0.000 2.370 124 V HA 0.229 4.349 4.120 -0.000 0.000 0.279 124 V C -0.113 176.092 176.094 0.185 0.000 1.029 124 V CA -0.813 61.561 62.300 0.124 0.000 0.870 124 V CB 1.045 32.914 31.823 0.076 0.000 0.984 124 V HN 0.804 nan 8.190 nan 0.000 0.451 125 N N 4.979 123.855 118.700 0.293 0.000 2.408 125 N HA 0.468 5.208 4.740 -0.000 0.000 0.280 125 N C -0.931 174.803 175.510 0.373 0.000 1.002 125 N CA -0.536 52.730 53.050 0.361 0.000 0.907 125 N CB 2.336 41.030 38.487 0.345 0.000 1.161 125 N HN 0.393 nan 8.380 nan 0.000 0.488 126 I N 2.819 123.645 120.570 0.426 0.000 2.361 126 I HA 0.176 4.346 4.170 -0.000 0.000 0.282 126 I C 0.574 176.909 176.117 0.364 0.000 1.075 126 I CA -0.438 61.121 61.300 0.431 0.000 1.205 126 I CB 0.050 38.329 38.000 0.464 0.000 1.406 126 I HN 0.226 nan 8.210 nan 0.000 0.481 127 N N 3.429 122.284 118.700 0.258 0.000 2.362 127 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 127 N C 0.399 175.969 175.510 0.099 0.000 1.166 127 N CA 0.058 53.200 53.050 0.153 0.000 0.831 127 N CB 0.532 39.055 38.487 0.059 0.000 1.008 127 N HN 0.630 nan 8.380 nan 0.000 0.472 128 S N -1.090 114.676 115.700 0.109 0.000 2.651 128 S HA 0.624 5.094 4.470 -0.000 0.000 0.279 128 S C -3.203 171.421 174.600 0.040 0.000 1.148 128 S CA -1.520 56.711 58.200 0.051 0.000 0.837 128 S CB 2.303 65.506 63.200 0.005 0.000 1.138 128 S HN -0.246 nan 8.310 nan 0.000 0.478 129 P HA 0.319 nan 4.420 nan 0.000 0.266 129 P C -1.014 176.246 177.300 -0.066 0.000 1.215 129 P CA -0.185 62.892 63.100 -0.039 0.000 0.763 129 P CB 0.192 31.865 31.700 -0.044 0.000 0.806 130 L N 3.801 124.930 121.223 -0.157 0.000 2.325 130 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 130 L C -0.480 176.206 176.870 -0.308 0.000 1.054 130 L CA 0.053 54.781 54.840 -0.187 0.000 0.804 130 L CB 1.128 42.985 42.059 -0.336 0.000 1.200 130 L HN 0.263 nan 8.230 nan 0.000 0.436 131 Q N 3.807 123.513 119.800 -0.156 0.000 2.281 131 Q HA 0.748 5.088 4.340 -0.000 0.000 0.263 131 Q C -2.221 173.813 176.000 0.057 0.000 0.989 131 Q CA -0.455 55.245 55.803 -0.172 0.000 0.852 131 Q CB 2.023 30.691 28.738 -0.117 0.000 1.337 131 Q HN 0.918 nan 8.270 nan 0.000 0.418 132 A N 2.043 124.967 122.820 0.174 0.000 2.577 132 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 132 A C 0.299 178.068 177.584 0.309 0.000 1.060 132 A CA 0.302 52.518 52.037 0.299 0.000 0.697 132 A CB 0.580 19.855 19.000 0.458 0.000 1.281 132 A HN 0.751 nan 8.150 nan 0.000 0.402 133 E N 1.018 121.328 120.200 0.184 0.000 2.033 133 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 133 E C 0.530 177.238 176.600 0.179 0.000 1.011 133 E CA 1.938 58.426 56.400 0.146 0.000 0.815 133 E CB -0.337 29.413 29.700 0.084 0.000 0.755 133 E HN 0.793 nan 8.360 nan 0.000 0.451 134 E N -2.019 118.274 120.200 0.154 0.000 2.248 134 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 134 E C -1.554 175.113 176.600 0.112 0.000 0.877 134 E CA -0.760 55.704 56.400 0.107 0.000 0.759 134 E CB 1.982 31.702 29.700 0.033 0.000 1.182 134 E HN 0.340 nan 8.360 nan 0.000 0.418 135 F N 1.489 121.343 119.950 -0.160 0.000 2.577 135 F HA 0.369 4.896 4.527 -0.000 0.000 0.318 135 F C -0.962 174.705 175.800 -0.221 0.000 1.065 135 F CA -0.594 57.251 58.000 -0.259 0.000 0.929 135 F CB 1.882 40.462 39.000 -0.701 0.000 1.237 135 F HN 0.371 nan 8.300 nan 0.000 0.468 136 E N 3.380 123.196 120.200 -0.639 0.000 2.343 136 E HA 0.614 4.964 4.350 -0.000 0.000 0.260 136 E C -2.012 174.427 176.600 -0.268 0.000 0.908 136 E CA -0.743 55.473 56.400 -0.307 0.000 0.814 136 E CB 1.314 30.854 29.700 -0.267 0.000 1.302 136 E HN 0.764 nan 8.360 nan 0.000 0.408 137 A N 3.421 126.287 122.820 0.077 0.000 2.258 137 A HA 0.723 5.043 4.320 -0.000 0.000 0.316 137 A C 0.004 177.617 177.584 0.049 0.000 1.279 137 A CA -0.109 52.046 52.037 0.197 0.000 0.876 137 A CB 1.223 20.489 19.000 0.444 0.000 1.170 137 A HN 0.537 nan 8.150 nan 0.000 0.520 138 G N 0.923 109.736 108.800 0.021 0.000 2.415 138 G HA2 0.574 4.534 3.960 -0.000 0.000 0.327 138 G HA3 0.574 4.534 3.960 -0.000 0.000 0.327 138 G C -1.406 173.498 174.900 0.007 0.000 1.182 138 G CA -0.354 44.742 45.100 -0.007 0.000 0.924 138 G HN 0.808 nan 8.290 nan 0.000 0.470 139 L N 2.141 123.362 121.223 -0.003 0.000 2.441 139 L HA 0.802 5.142 4.340 -0.000 0.000 0.270 139 L C -0.270 176.593 176.870 -0.013 0.000 0.973 139 L CA -0.847 53.992 54.840 -0.003 0.000 0.842 139 L CB 1.721 43.784 42.059 0.006 0.000 1.239 139 L HN 0.725 nan 8.230 nan 0.000 0.406 140 A N 3.701 126.512 122.820 -0.014 0.000 2.311 140 A HA 0.922 5.242 4.320 -0.000 0.000 0.306 140 A C 0.374 177.949 177.584 -0.015 0.000 1.189 140 A CA 0.305 52.333 52.037 -0.016 0.000 0.791 140 A CB 0.572 19.562 19.000 -0.017 0.000 1.172 140 A HN 1.742 nan 8.150 nan 0.000 0.481 141 G N 0.881 109.672 108.800 -0.014 0.000 2.418 141 G HA2 0.011 3.971 3.960 -0.000 0.000 0.206 141 G HA3 0.011 3.971 3.960 -0.000 0.000 0.206 141 G C 0.129 175.021 174.900 -0.013 0.000 1.202 141 G CA -0.099 44.994 45.100 -0.012 0.000 1.061 141 G HN 1.367 nan 8.290 nan 0.000 0.563 142 S N 1.461 117.155 115.700 -0.010 0.000 2.560 142 S HA 0.602 5.072 4.470 -0.000 0.000 0.227 142 S C 0.693 175.284 174.600 -0.014 0.000 1.280 142 S CA 0.464 58.658 58.200 -0.010 0.000 1.260 142 S CB 0.321 63.519 63.200 -0.003 0.000 1.002 142 S HN 1.281 nan 8.310 nan 0.000 0.509 143 G N 1.109 109.893 108.800 -0.027 0.000 2.552 143 G HA2 0.733 4.693 3.960 -0.000 0.000 0.318 143 G HA3 0.733 4.693 3.960 -0.000 0.000 0.318 143 G C -0.820 174.025 174.900 -0.090 0.000 1.240 143 G CA -0.526 44.547 45.100 -0.045 0.000 1.002 143 G HN 0.328 nan 8.290 nan 0.000 0.493 144 I N 0.175 120.638 120.570 -0.178 0.000 2.582 144 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 144 I C -0.637 175.259 176.117 -0.368 0.000 1.066 144 I CA -0.721 60.386 61.300 -0.322 0.000 1.053 144 I CB 1.701 39.357 38.000 -0.572 0.000 1.241 144 I HN 0.283 nan 8.210 nan 0.000 0.421 145 I N 4.724 125.096 120.570 -0.329 0.000 2.418 145 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 145 I C -0.451 175.265 176.117 -0.668 0.000 1.008 145 I CA -0.480 60.602 61.300 -0.363 0.000 1.104 145 I CB 2.192 40.074 38.000 -0.197 0.000 1.264 145 I HN 0.558 nan 8.210 nan 0.000 0.438 146 Q N 5.921 125.378 119.800 -0.573 0.000 2.304 146 Q HA 0.472 4.812 4.340 -0.000 0.000 0.270 146 Q C -1.840 173.906 176.000 -0.423 0.000 1.035 146 Q CA -0.658 54.748 55.803 -0.662 0.000 0.781 146 Q CB 1.880 30.317 28.738 -0.501 0.000 1.261 146 Q HN 0.435 nan 8.270 nan 0.000 0.444 147 F N 3.784 123.464 119.950 -0.450 0.000 2.313 147 F HA 0.290 4.817 4.527 0.000 0.000 0.369 147 F C 1.006 176.701 175.800 -0.174 0.000 1.109 147 F CA -0.576 57.295 58.000 -0.215 0.000 1.132 147 F CB 0.583 39.498 39.000 -0.142 0.000 1.291 147 F HN 0.656 nan 8.300 nan 0.000 0.496 148 H N -0.169 119.017 119.070 0.194 0.000 2.529 148 H HA 0.011 4.567 4.556 -0.000 0.000 0.277 148 H C 0.314 175.715 175.328 0.123 0.000 0.999 148 H CA 0.792 56.923 56.048 0.139 0.000 1.256 148 H CB 0.494 30.322 29.762 0.110 0.000 1.402 148 H HN 0.429 nan 8.280 nan 0.000 0.566 149 D N 0.007 120.536 120.400 0.215 0.000 2.585 149 D HA 0.072 4.712 4.640 -0.000 0.000 0.254 149 D C -0.173 176.192 176.300 0.109 0.000 1.067 149 D CA -0.408 53.675 54.000 0.139 0.000 1.090 149 D CB 1.476 42.335 40.800 0.099 0.000 1.408 149 D HN 0.085 nan 8.370 nan 0.000 0.554 150 T N -1.075 113.535 114.554 0.092 0.000 2.946 150 T HA 0.462 4.812 4.350 -0.000 0.000 0.312 150 T C -0.045 174.638 174.700 -0.029 0.000 1.066 150 T CA -0.433 61.734 62.100 0.113 0.000 1.138 150 T CB 0.451 69.371 68.868 0.087 0.000 1.014 150 T HN 0.443 nan 8.240 nan 0.000 0.544 151 A N 2.533 125.321 122.820 -0.053 0.000 2.375 151 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 151 A C 0.019 177.242 177.584 -0.603 0.000 1.160 151 A CA -0.759 51.033 52.037 -0.408 0.000 0.747 151 A CB 1.540 20.359 19.000 -0.303 0.000 1.170 151 A HN 0.940 nan 8.150 nan 0.000 0.458 152 S N 2.063 117.213 115.700 -0.916 0.000 2.454 152 S HA 0.924 5.394 4.470 -0.000 0.000 0.306 152 S C -0.984 172.996 174.600 -1.033 0.000 1.100 152 S CA -0.276 57.524 58.200 -0.668 0.000 1.087 152 S CB 0.071 63.089 63.200 -0.303 0.000 1.019 152 S HN 0.526 nan 8.310 nan 0.000 0.480 153 F N 0.682 120.656 119.950 0.040 0.000 2.711 153 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 153 F C 1.262 177.092 175.800 0.049 0.000 1.141 153 F CA -0.983 57.043 58.000 0.043 0.000 0.941 153 F CB 1.051 40.085 39.000 0.057 0.000 1.349 153 F HN 0.380 nan 8.300 nan 0.000 0.464 154 T N -0.855 113.850 114.554 0.251 0.000 2.953 154 T HA 0.112 4.462 4.350 -0.000 0.000 0.247 154 T C 0.072 174.853 174.700 0.135 0.000 1.029 154 T CA 0.807 62.996 62.100 0.148 0.000 1.144 154 T CB -0.110 68.817 68.868 0.099 0.000 0.870 154 T HN 0.287 nan 8.240 nan 0.000 0.446 155 N N 1.470 120.251 118.700 0.136 0.000 2.399 155 N HA 0.502 5.242 4.740 -0.000 0.000 0.284 155 N C -1.757 173.770 175.510 0.027 0.000 1.025 155 N CA -0.523 52.565 53.050 0.064 0.000 0.885 155 N CB 2.145 40.648 38.487 0.026 0.000 1.339 155 N HN 0.100 nan 8.380 nan 0.000 0.487 156 L N 1.287 122.497 121.223 -0.022 0.000 2.333 156 L HA 0.707 5.047 4.340 -0.000 0.000 0.280 156 L C -0.212 176.586 176.870 -0.120 0.000 1.004 156 L CA -0.647 54.114 54.840 -0.133 0.000 0.820 156 L CB 0.743 42.720 42.059 -0.136 0.000 1.247 156 L HN 0.522 nan 8.230 nan 0.000 0.416 157 K N 6.164 126.502 120.400 -0.103 0.000 2.358 157 K HA 0.768 5.088 4.320 -0.000 0.000 0.260 157 K C -1.087 175.443 176.600 -0.116 0.000 0.956 157 K CA -0.177 56.039 56.287 -0.118 0.000 0.834 157 K CB 1.008 33.448 32.500 -0.100 0.000 1.102 157 K HN 0.692 nan 8.250 nan 0.000 0.431 158 I N 2.541 123.002 120.570 -0.181 0.000 2.418 158 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 158 I C -0.333 175.691 176.117 -0.154 0.000 1.008 158 I CA -0.759 60.410 61.300 -0.218 0.000 1.104 158 I CB 2.074 39.818 38.000 -0.426 0.000 1.264 158 I HN 0.719 nan 8.210 nan 0.000 0.438 159 E N 7.433 127.569 120.200 -0.106 0.000 2.191 159 E HA 0.615 4.965 4.350 -0.000 0.000 0.263 159 E C -1.112 175.456 176.600 -0.053 0.000 0.881 159 E CA -0.542 55.815 56.400 -0.072 0.000 0.757 159 E CB 2.843 32.508 29.700 -0.059 0.000 1.147 159 E HN 0.454 nan 8.360 nan 0.000 0.414 160 I N 2.181 122.725 120.570 -0.043 0.000 2.468 160 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 160 I C -0.705 175.398 176.117 -0.023 0.000 1.039 160 I CA -0.800 60.483 61.300 -0.029 0.000 1.074 160 I CB 1.855 39.840 38.000 -0.026 0.000 1.228 160 I HN 0.478 nan 8.210 nan 0.000 0.436 161 A N 5.102 127.910 122.820 -0.020 0.000 2.285 161 A HA 0.939 5.259 4.320 -0.000 0.000 0.310 161 A C 0.202 177.776 177.584 -0.016 0.000 1.266 161 A CA 0.077 52.103 52.037 -0.018 0.000 0.832 161 A CB 0.854 19.843 19.000 -0.019 0.000 1.163 161 A HN 1.087 nan 8.150 nan 0.000 0.499 162 G N 0.461 109.253 108.800 -0.015 0.000 2.318 162 G HA2 0.121 4.081 3.960 -0.000 0.000 0.367 162 G HA3 0.121 4.081 3.960 -0.000 0.000 0.367 162 G C 0.160 175.052 174.900 -0.013 0.000 1.260 162 G CA -0.132 44.960 45.100 -0.013 0.000 1.055 162 G HN 1.086 nan 8.290 nan 0.000 0.484 163 S N 0.988 116.680 115.700 -0.012 0.000 2.602 163 S HA 0.501 4.971 4.470 -0.000 0.000 0.246 163 S C 1.163 175.754 174.600 -0.014 0.000 1.009 163 S CA 0.564 58.756 58.200 -0.012 0.000 1.052 163 S CB 0.060 63.254 63.200 -0.009 0.000 0.778 163 S HN 1.230 nan 8.310 nan 0.000 0.455 164 G N 1.040 109.830 108.800 -0.016 0.000 2.611 164 G HA2 0.409 4.369 3.960 -0.000 0.000 0.273 164 G HA3 0.409 4.369 3.960 -0.000 0.000 0.273 164 G C -0.696 174.191 174.900 -0.021 0.000 1.305 164 G CA -0.267 44.820 45.100 -0.021 0.000 1.010 164 G HN 0.270 nan 8.290 nan 0.000 0.509 165 D N -1.293 119.087 120.400 -0.033 0.000 2.857 165 D HA 0.410 5.050 4.640 -0.000 0.000 0.227 165 D C -1.672 174.613 176.300 -0.025 0.000 1.192 165 D CA -0.148 53.833 54.000 -0.032 0.000 0.857 165 D CB 2.618 43.382 40.800 -0.061 0.000 1.645 165 D HN 0.187 nan 8.370 nan 0.000 0.482 166 F N 1.676 121.520 119.950 -0.176 0.000 2.547 166 F HA 0.525 5.052 4.527 -0.000 0.000 0.316 166 F C -1.632 174.010 175.800 -0.264 0.000 1.121 166 F CA -0.470 57.383 58.000 -0.245 0.000 0.911 166 F CB 1.458 40.327 39.000 -0.218 0.000 1.179 166 F HN 0.055 nan 8.300 nan 0.000 0.443 167 V N 4.463 123.839 119.914 -0.896 0.000 2.531 167 V HA 0.790 4.910 4.120 -0.000 0.000 0.301 167 V C -0.206 175.378 176.094 -0.850 0.000 1.034 167 V CA -0.508 61.397 62.300 -0.659 0.000 0.865 167 V CB 1.619 33.176 31.823 -0.444 0.000 0.995 167 V HN 1.043 nan 8.190 nan 0.000 0.424 168 G N 1.964 110.482 108.800 -0.469 0.000 3.317 168 G HA2 0.273 4.233 3.960 -0.000 0.000 0.308 168 G HA3 0.273 4.233 3.960 -0.000 0.000 0.308 168 G C 0.102 174.950 174.900 -0.086 0.000 1.535 168 G CA -0.394 44.612 45.100 -0.157 0.000 0.788 168 G HN 0.765 nan 8.290 nan 0.000 0.478 169 H N 0.858 119.928 119.070 0.001 0.000 2.545 169 H HA 0.041 4.597 4.556 -0.000 0.000 0.282 169 H C 0.406 175.728 175.328 -0.011 0.000 1.020 169 H CA 0.815 56.867 56.048 0.007 0.000 1.243 169 H CB 0.725 30.496 29.762 0.014 0.000 1.377 169 H HN 0.335 nan 8.280 nan 0.000 0.581 170 K N 1.247 121.700 120.400 0.088 0.000 2.827 170 K HA 0.341 4.661 4.320 -0.000 0.000 0.186 170 K C -1.150 175.359 176.600 -0.152 0.000 1.093 170 K CA -0.164 56.111 56.287 -0.021 0.000 0.993 170 K CB 2.099 34.711 32.500 0.187 0.000 1.199 170 K HN -0.167 nan 8.250 nan 0.000 0.598 171 V N 2.051 121.744 119.914 -0.368 0.000 2.513 171 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 171 V C -1.040 174.712 176.094 -0.569 0.000 1.035 171 V CA -0.737 61.439 62.300 -0.208 0.000 0.889 171 V CB 1.072 32.960 31.823 0.108 0.000 0.988 171 V HN 0.413 nan 8.190 nan 0.000 0.440 172 Y N 3.221 123.559 120.300 0.063 0.000 2.331 172 Y HA 0.659 5.209 4.550 0.000 0.000 0.326 172 Y C 0.033 175.973 175.900 0.066 0.000 1.020 172 Y CA -0.770 57.353 58.100 0.039 0.000 1.136 172 Y CB 1.922 40.369 38.460 -0.022 0.000 1.157 172 Y HN 0.870 nan 8.280 nan 0.000 0.444 173 C N -0.161 119.265 119.300 0.211 0.000 3.288 173 C HA 0.602 5.062 4.460 -0.000 0.000 0.318 173 C C 0.842 175.911 174.990 0.131 0.000 1.356 173 C CA -0.799 58.336 59.018 0.196 0.000 1.359 173 C CB 1.978 29.872 27.740 0.257 0.000 1.688 173 C HN 0.822 nan 8.230 nan 0.000 0.467 174 E N 0.755 121.019 120.200 0.107 0.000 2.060 174 E HA 0.117 4.467 4.350 -0.000 0.000 0.189 174 E C 0.283 176.913 176.600 0.049 0.000 0.974 174 E CA 1.321 57.764 56.400 0.072 0.000 0.808 174 E CB 0.222 29.958 29.700 0.059 0.000 0.768 174 E HN 0.810 nan 8.360 nan 0.000 0.453 175 E N -0.159 120.066 120.200 0.041 0.000 2.222 175 E HA 0.441 4.791 4.350 -0.000 0.000 0.267 175 E C -1.197 175.390 176.600 -0.022 0.000 0.884 175 E CA -0.628 55.772 56.400 0.001 0.000 0.764 175 E CB 2.434 32.128 29.700 -0.010 0.000 1.169 175 E HN 0.051 nan 8.360 nan 0.000 0.413 176 L N 3.303 124.477 121.223 -0.082 0.000 2.406 176 L HA 0.427 4.767 4.340 -0.000 0.000 0.270 176 L C -1.492 175.199 176.870 -0.299 0.000 0.982 176 L CA -0.605 54.142 54.840 -0.156 0.000 0.843 176 L CB 1.053 43.033 42.059 -0.133 0.000 1.225 176 L HN 0.445 nan 8.230 nan 0.000 0.412 177 N N 3.893 122.428 118.700 -0.275 0.000 2.469 177 N HA 0.457 5.197 4.740 -0.000 0.000 0.253 177 N C -0.380 174.916 175.510 -0.357 0.000 0.970 177 N CA -0.244 52.620 53.050 -0.309 0.000 0.940 177 N CB 2.212 40.589 38.487 -0.184 0.000 1.128 177 N HN 0.749 nan 8.380 nan 0.000 0.503 178 G N 0.885 109.377 108.800 -0.513 0.000 2.417 178 G HA2 0.377 4.337 3.960 -0.000 0.000 0.320 178 G HA3 0.377 4.337 3.960 -0.000 0.000 0.320 178 G C -0.669 174.165 174.900 -0.109 0.000 1.204 178 G CA -0.167 44.740 45.100 -0.322 0.000 0.923 178 G HN 0.384 nan 8.290 nan 0.000 0.466 182 G N 0.192 108.984 108.800 -0.014 0.000 2.371 182 G HA2 0.405 4.365 3.960 -0.000 0.000 0.663 182 G HA3 0.405 4.365 3.960 -0.000 0.000 0.663 182 G C -0.076 174.814 174.900 -0.017 0.000 1.311 182 G CA -0.216 44.876 45.100 -0.015 0.000 0.985 182 G HN 1.607 nan 8.290 nan 0.000 0.566 183 S N 1.558 117.248 115.700 -0.016 0.000 4.069 183 S HA 0.327 4.797 4.470 -0.000 0.000 0.192 183 S C 0.681 175.269 174.600 -0.020 0.000 1.441 183 S CA 0.195 58.384 58.200 -0.018 0.000 0.994 183 S CB -0.858 62.334 63.200 -0.015 0.000 1.456 183 S HN 0.884 nan 8.310 nan 0.000 0.458 184 N N 0.150 118.837 118.700 -0.023 0.000 2.518 184 N HA 0.601 5.341 4.740 -0.000 0.000 0.284 184 N C -0.740 174.751 175.510 -0.031 0.000 1.230 184 N CA -0.708 52.328 53.050 -0.023 0.000 0.941 184 N CB 0.495 38.971 38.487 -0.019 0.000 1.219 184 N HN -0.047 nan 8.380 nan 0.000 0.560 185 T N -0.193 114.345 114.554 -0.027 0.000 2.916 185 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 185 T C -0.670 174.022 174.700 -0.014 0.000 1.031 185 T CA -0.428 61.650 62.100 -0.037 0.000 0.993 185 T CB 0.657 69.503 68.868 -0.037 0.000 1.045 185 T HN 0.415 nan 8.240 nan 0.000 0.454 186 I N 2.703 123.251 120.570 -0.035 0.000 2.410 186 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 186 I C -0.668 175.438 176.117 -0.019 0.000 1.009 186 I CA -1.024 60.289 61.300 0.021 0.000 1.111 186 I CB 1.830 39.814 38.000 -0.027 0.000 1.262 186 I HN 0.275 nan 8.210 nan 0.000 0.443 187 V N 7.719 127.635 119.914 0.004 0.000 2.350 187 V HA 0.466 4.586 4.120 -0.000 0.000 0.276 187 V C 0.013 176.051 176.094 -0.093 0.000 1.028 187 V CA -0.367 61.872 62.300 -0.102 0.000 0.860 187 V CB 1.420 33.118 31.823 -0.208 0.000 0.990 187 V HN 0.492 nan 8.190 nan 0.000 0.453 188 L N 4.020 125.208 121.223 -0.058 0.000 2.341 188 L HA 0.991 5.331 4.340 -0.000 0.000 0.267 188 L C 0.403 177.266 176.870 -0.012 0.000 1.009 188 L CA -0.405 54.436 54.840 0.001 0.000 0.819 188 L CB 2.387 44.489 42.059 0.071 0.000 1.323 188 L HN 0.750 nan 8.230 nan 0.000 0.425 189 G N -0.340 108.454 108.800 -0.010 0.000 2.696 189 G HA2 0.682 4.642 3.960 -0.000 0.000 0.295 189 G HA3 0.682 4.642 3.960 -0.000 0.000 0.295 189 G C -0.542 174.281 174.900 -0.128 0.000 1.398 189 G CA 0.052 45.151 45.100 -0.003 0.000 0.920 189 G HN 0.997 nan 8.290 nan 0.000 0.492 190 G N -0.531 108.180 108.800 -0.149 0.000 2.395 190 G HA2 0.483 4.443 3.960 -0.000 0.000 0.201 190 G HA3 0.483 4.443 3.960 -0.000 0.000 0.201 190 G C 0.011 174.819 174.900 -0.153 0.000 1.206 190 G CA 0.576 45.463 45.100 -0.355 0.000 1.210 190 G HN 2.380 nan 8.290 nan 0.000 0.557 191 T N -2.791 111.673 114.554 -0.150 0.000 2.912 191 T HA 0.759 5.109 4.350 -0.000 0.000 0.299 191 T C -1.000 173.738 174.700 0.064 0.000 1.052 191 T CA -0.175 61.952 62.100 0.044 0.000 0.996 191 T CB 2.200 71.164 68.868 0.160 0.000 1.070 191 T HN 1.593 nan 8.240 nan 0.000 0.465 192 V N 1.990 121.953 119.914 0.081 0.000 2.841 192 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 192 V C 1.207 177.350 176.094 0.081 0.000 1.090 192 V CA -0.286 62.064 62.300 0.084 0.000 0.930 192 V CB 2.001 33.870 31.823 0.077 0.000 1.014 192 V HN 1.173 nan 8.190 nan 0.000 0.425 193 G N 3.768 112.610 108.800 0.069 0.000 2.605 193 G HA2 0.119 4.079 3.960 -0.000 0.000 0.215 193 G HA3 0.119 4.079 3.960 -0.000 0.000 0.215 193 G C 0.377 175.303 174.900 0.043 0.000 1.279 193 G CA 0.405 45.539 45.100 0.057 0.000 0.831 193 G HN 0.558 nan 8.290 nan 0.000 0.560 194 I N 1.465 122.049 120.570 0.024 0.000 2.354 194 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 194 I C -0.191 175.912 176.117 -0.024 0.000 1.007 194 I CA -0.693 60.610 61.300 0.005 0.000 1.167 194 I CB 1.930 39.926 38.000 -0.006 0.000 1.320 194 I HN 0.210 nan 8.210 nan 0.000 0.458 195 A N 6.068 128.877 122.820 -0.018 0.000 2.317 195 A HA 0.702 5.022 4.320 -0.000 0.000 0.327 195 A C -0.438 177.073 177.584 -0.121 0.000 1.178 195 A CA -0.468 51.517 52.037 -0.086 0.000 0.817 195 A CB 0.722 19.750 19.000 0.046 0.000 1.189 195 A HN 0.749 nan 8.150 nan 0.000 0.489 196 E N 1.523 121.541 120.200 -0.303 0.000 2.255 196 E HA 0.444 4.794 4.350 -0.000 0.000 0.256 196 E C -1.858 174.508 176.600 -0.390 0.000 0.887 196 E CA -0.046 56.222 56.400 -0.221 0.000 0.782 196 E CB 1.669 31.279 29.700 -0.151 0.000 1.214 196 E HN 0.540 nan 8.360 nan 0.000 0.417 197 F N 1.020 120.944 119.950 -0.043 0.000 2.469 197 F HA 0.379 4.906 4.527 0.000 0.000 0.332 197 F C 0.338 176.111 175.800 -0.045 0.000 1.103 197 F CA -0.598 57.370 58.000 -0.052 0.000 0.979 197 F CB 2.092 41.059 39.000 -0.054 0.000 1.137 197 F HN 0.170 nan 8.300 nan 0.000 0.463 198 S N 4.362 120.141 115.700 0.132 0.000 2.596 198 S HA 0.646 5.116 4.470 -0.000 0.000 0.318 198 S C -0.640 173.997 174.600 0.062 0.000 1.097 198 S CA -0.508 57.731 58.200 0.066 0.000 1.080 198 S CB 0.660 63.870 63.200 0.016 0.000 0.991 198 S HN 0.378 nan 8.310 nan 0.000 0.471 199 I N 2.738 123.333 120.570 0.041 0.000 2.389 199 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 199 I C -0.101 176.017 176.117 0.002 0.000 0.999 199 I CA -0.739 60.570 61.300 0.016 0.000 1.129 199 I CB 1.628 39.625 38.000 -0.005 0.000 1.288 199 I HN 0.644 nan 8.210 nan 0.000 0.444 200 A N 5.311 128.130 122.820 -0.003 0.000 2.316 200 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 200 A C 0.329 177.907 177.584 -0.010 0.000 1.375 200 A CA 0.170 52.203 52.037 -0.007 0.000 0.882 200 A CB 0.445 19.441 19.000 -0.007 0.000 1.152 200 A HN 1.068 nan 8.150 nan 0.000 0.512 201 G N 0.642 109.435 108.800 -0.012 0.000 2.337 201 G HA2 0.044 4.004 3.960 -0.000 0.000 0.197 201 G HA3 0.044 4.004 3.960 -0.000 0.000 0.197 201 G C 0.193 175.082 174.900 -0.018 0.000 1.238 201 G CA -0.121 44.971 45.100 -0.014 0.000 1.119 201 G HN 1.061 nan 8.290 nan 0.000 0.514 202 S N 1.290 116.978 115.700 -0.020 0.000 2.526 202 S HA 0.521 4.991 4.470 -0.000 0.000 0.247 202 S C 1.002 175.583 174.600 -0.032 0.000 1.076 202 S CA 0.510 58.695 58.200 -0.024 0.000 1.105 202 S CB 0.148 63.336 63.200 -0.020 0.000 0.793 202 S HN 1.309 nan 8.310 nan 0.000 0.458 203 G N 1.173 109.952 108.800 -0.036 0.000 2.594 203 G HA2 0.406 4.366 3.960 -0.000 0.000 0.243 203 G HA3 0.406 4.366 3.960 -0.000 0.000 0.243 203 G C -0.398 174.460 174.900 -0.070 0.000 1.229 203 G CA 0.009 45.081 45.100 -0.047 0.000 0.843 203 G HN 0.303 nan 8.290 nan 0.000 0.578 204 T N -0.164 114.339 114.554 -0.084 0.000 2.881 204 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 204 T C -0.601 174.001 174.700 -0.163 0.000 1.000 204 T CA -0.334 61.697 62.100 -0.116 0.000 0.978 204 T CB 1.933 70.747 68.868 -0.090 0.000 0.997 204 T HN 0.328 nan 8.240 nan 0.000 0.443 205 V N 3.605 123.375 119.914 -0.240 0.000 2.349 205 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 205 V C 0.116 176.026 176.094 -0.306 0.000 1.014 205 V CA -0.789 61.313 62.300 -0.330 0.000 0.826 205 V CB 1.215 32.671 31.823 -0.612 0.000 1.009 205 V HN 0.685 nan 8.190 nan 0.000 0.431 206 R N 3.803 124.166 120.500 -0.229 0.000 2.233 206 R HA 0.670 5.010 4.340 -0.000 0.000 0.334 206 R C 0.224 176.417 176.300 -0.178 0.000 1.037 206 R CA 0.049 56.017 56.100 -0.221 0.000 0.920 206 R CB 0.875 31.100 30.300 -0.125 0.000 1.137 206 R HN 0.808 nan 8.270 nan 0.000 0.492 207 A N 4.219 126.902 122.820 -0.228 0.000 2.843 207 A HA 0.186 4.506 4.320 -0.000 0.000 0.248 207 A C -0.103 177.509 177.584 0.048 0.000 0.904 207 A CA -0.457 51.533 52.037 -0.077 0.000 1.091 207 A CB 0.024 18.979 19.000 -0.074 0.000 1.208 207 A HN 0.669 nan 8.150 nan 0.000 0.476 208 F N 0.670 120.664 119.950 0.075 0.000 2.293 208 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 208 F C 1.081 176.960 175.800 0.132 0.000 1.086 208 F CA 1.335 59.414 58.000 0.132 0.000 1.375 208 F CB 0.183 39.248 39.000 0.108 0.000 1.045 208 F HN 0.307 nan 8.300 nan 0.000 0.516 209 D N -1.476 119.076 120.400 0.252 0.000 2.325 209 D HA 0.038 4.678 4.640 -0.000 0.000 0.225 209 D C -0.003 176.335 176.300 0.062 0.000 1.096 209 D CA 0.320 54.398 54.000 0.129 0.000 0.844 209 D CB -0.199 40.675 40.800 0.124 0.000 0.925 209 D HN 0.083 nan 8.370 nan 0.000 0.513 210 C N 1.684 121.041 119.300 0.095 0.000 2.291 210 C HA 0.397 4.857 4.460 -0.000 0.000 0.322 210 C C 0.844 175.896 174.990 0.103 0.000 1.205 210 C CA -0.314 58.741 59.018 0.061 0.000 1.495 210 C CB -0.852 26.931 27.740 0.072 0.000 2.127 210 C HN 0.114 nan 8.230 nan 0.000 0.452 214 E N 0.454 120.682 120.200 0.047 0.000 2.272 214 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 214 E C -1.336 175.281 176.600 0.028 0.000 0.877 214 E CA -0.859 55.553 56.400 0.020 0.000 0.755 214 E CB 3.159 32.865 29.700 0.009 0.000 1.192 214 E HN -0.060 nan 8.360 nan 0.000 0.422 215 L N 1.877 123.108 121.223 0.013 0.000 2.381 215 L HA 0.449 4.789 4.340 -0.000 0.000 0.274 215 L C -1.205 175.675 176.870 0.017 0.000 0.988 215 L CA -0.237 54.627 54.840 0.040 0.000 0.824 215 L CB 1.760 43.853 42.059 0.057 0.000 1.263 215 L HN 0.607 nan 8.230 nan 0.000 0.410 216 E N 4.900 125.119 120.200 0.032 0.000 2.216 216 E HA 0.612 4.962 4.350 -0.000 0.000 0.260 216 E C -1.633 174.998 176.600 0.052 0.000 0.880 216 E CA -0.666 55.745 56.400 0.019 0.000 0.765 216 E CB 1.142 30.839 29.700 -0.005 0.000 1.174 216 E HN 0.863 nan 8.360 nan 0.000 0.417 217 C N 2.639 121.972 119.300 0.057 0.000 2.797 217 C HA 0.732 5.192 4.460 -0.000 0.000 0.306 217 C C -1.093 173.925 174.990 0.046 0.000 1.207 217 C CA -1.126 57.943 59.018 0.085 0.000 1.507 217 C CB 1.547 29.356 27.740 0.116 0.000 2.028 217 C HN 0.534 nan 8.230 nan 0.000 0.475 218 K N 2.314 122.742 120.400 0.047 0.000 2.397 218 K HA 0.671 4.991 4.320 -0.000 0.000 0.253 218 K C -1.326 175.287 176.600 0.022 0.000 0.932 218 K CA -0.298 56.004 56.287 0.025 0.000 0.795 218 K CB 2.183 34.693 32.500 0.016 0.000 1.159 218 K HN 0.836 nan 8.250 nan 0.000 0.424 219 I N 1.817 122.394 120.570 0.011 0.000 2.439 219 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 219 I C -0.348 175.769 176.117 -0.000 0.000 1.021 219 I CA -0.900 60.401 61.300 0.003 0.000 1.091 219 I CB 1.967 39.964 38.000 -0.006 0.000 1.242 219 I HN 0.536 nan 8.210 nan 0.000 0.439 220 A N 5.379 128.198 122.820 -0.002 0.000 2.412 220 A HA 0.865 5.185 4.320 -0.000 0.000 0.334 220 A C 0.355 177.935 177.584 -0.006 0.000 1.419 220 A CA 0.135 52.170 52.037 -0.003 0.000 0.930 220 A CB 0.241 19.239 19.000 -0.003 0.000 1.149 220 A HN 1.052 nan 8.150 nan 0.000 0.515 221 G N 0.232 109.028 108.800 -0.007 0.000 2.250 221 G HA2 0.136 4.096 3.960 -0.000 0.000 0.252 221 G HA3 0.136 4.096 3.960 -0.000 0.000 0.252 221 G C 0.223 175.116 174.900 -0.011 0.000 1.325 221 G CA -0.003 45.092 45.100 -0.009 0.000 1.091 221 G HN 0.812 nan 8.290 nan 0.000 0.476 222 S N 0.800 116.492 115.700 -0.013 0.000 2.575 222 S HA 0.495 4.965 4.470 -0.000 0.000 0.237 222 S C 1.122 175.709 174.600 -0.022 0.000 0.975 222 S CA 0.559 58.750 58.200 -0.015 0.000 0.960 222 S CB 0.328 63.520 63.200 -0.013 0.000 0.822 222 S HN 1.313 nan 8.310 nan 0.000 0.472 223 G N 1.329 110.113 108.800 -0.027 0.000 2.690 223 G HA2 0.421 4.381 3.960 -0.000 0.000 0.239 223 G HA3 0.421 4.381 3.960 -0.000 0.000 0.239 223 G C -0.398 174.472 174.900 -0.050 0.000 1.233 223 G CA 0.224 45.299 45.100 -0.040 0.000 0.847 223 G HN 0.437 nan 8.290 nan 0.000 0.588 224 D N -0.493 119.862 120.400 -0.074 0.000 2.780 224 D HA 0.630 5.270 4.640 -0.000 0.000 0.242 224 D C -0.426 175.788 176.300 -0.142 0.000 1.135 224 D CA -0.655 53.292 54.000 -0.088 0.000 0.859 224 D CB 1.413 42.165 40.800 -0.080 0.000 1.530 224 D HN 0.534 nan 8.370 nan 0.000 0.493 225 I N 1.198 121.677 120.570 -0.151 0.000 2.466 225 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 225 I C -0.473 175.496 176.117 -0.246 0.000 1.026 225 I CA -0.638 60.528 61.300 -0.224 0.000 1.078 225 I CB 2.276 40.156 38.000 -0.199 0.000 1.249 225 I HN 0.475 nan 8.210 nan 0.000 0.429 226 E N 5.452 125.413 120.200 -0.399 0.000 2.176 226 E HA 0.791 5.141 4.350 -0.000 0.000 0.267 226 E C -0.998 175.292 176.600 -0.516 0.000 0.893 226 E CA -0.639 55.340 56.400 -0.702 0.000 0.761 226 E CB 2.590 31.488 29.700 -1.338 0.000 1.133 226 E HN 0.693 nan 8.360 nan 0.000 0.409 227 A N 2.618 125.332 122.820 -0.175 0.000 2.610 227 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 227 A C -1.997 175.817 177.584 0.384 0.000 1.086 227 A CA -0.711 51.392 52.037 0.110 0.000 0.677 227 A CB 1.044 20.085 19.000 0.069 0.000 1.278 227 A HN 0.536 nan 8.150 nan 0.000 0.414 228 F N 1.924 122.013 119.950 0.232 0.000 2.361 228 F HA 0.602 5.129 4.527 0.000 0.000 0.364 228 F C -0.612 175.281 175.800 0.155 0.000 1.117 228 F CA -0.511 57.623 58.000 0.223 0.000 1.071 228 F CB 1.303 40.414 39.000 0.184 0.000 1.188 228 F HN 0.358 nan 8.300 nan 0.000 0.464 229 V N 7.282 127.231 119.914 0.057 0.000 2.483 229 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 229 V C 0.418 176.522 176.094 0.018 0.000 1.035 229 V CA -0.438 61.901 62.300 0.065 0.000 0.896 229 V CB 1.376 33.161 31.823 -0.063 0.000 0.986 229 V HN 0.734 nan 8.190 nan 0.000 0.447 230 V N 2.687 122.673 119.914 0.120 0.000 2.521 230 V HA 0.045 4.165 4.120 -0.000 0.000 0.239 230 V C 1.458 177.582 176.094 0.051 0.000 1.053 230 V CA 1.095 63.473 62.300 0.130 0.000 1.073 230 V CB -0.114 31.820 31.823 0.186 0.000 0.746 230 V HN 0.890 nan 8.190 nan 0.000 0.476 231 N N -0.473 118.245 118.700 0.031 0.000 2.606 231 N HA 0.170 4.910 4.740 -0.000 0.000 0.208 231 N C 0.543 176.038 175.510 -0.025 0.000 1.046 231 N CA 0.356 53.412 53.050 0.009 0.000 0.891 231 N CB 0.950 39.449 38.487 0.021 0.000 1.344 231 N HN 0.338 nan 8.380 nan 0.000 0.437 232 K N 0.373 120.750 120.400 -0.039 0.000 2.498 232 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 232 K C -1.854 174.685 176.600 -0.102 0.000 0.933 232 K CA -0.485 55.763 56.287 -0.065 0.000 0.806 232 K CB 2.270 34.748 32.500 -0.036 0.000 1.301 232 K HN -0.042 nan 8.250 nan 0.000 0.432 233 I N 2.904 123.386 120.570 -0.147 0.000 2.607 233 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 233 I C -1.847 174.197 176.117 -0.121 0.000 1.129 233 I CA -0.567 60.627 61.300 -0.178 0.000 1.042 233 I CB 1.620 39.384 38.000 -0.393 0.000 1.242 233 I HN 0.629 nan 8.210 nan 0.000 0.421 234 K N 6.873 127.230 120.400 -0.072 0.000 2.579 234 K HA 0.796 5.116 4.320 -0.000 0.000 0.250 234 K C -1.756 174.831 176.600 -0.022 0.000 0.952 234 K CA -0.426 55.836 56.287 -0.042 0.000 0.857 234 K CB 1.695 34.178 32.500 -0.027 0.000 1.123 234 K HN 0.655 nan 8.250 nan 0.000 0.433 235 A N 3.694 126.506 122.820 -0.014 0.000 2.371 235 A HA 0.514 4.834 4.320 -0.000 0.000 0.311 235 A C -1.405 176.185 177.584 0.011 0.000 1.068 235 A CA -0.663 51.378 52.037 0.006 0.000 0.744 235 A CB 1.486 20.496 19.000 0.017 0.000 1.239 235 A HN 0.801 nan 8.150 nan 0.000 0.435 236 E N 1.938 122.146 120.200 0.013 0.000 2.272 236 E HA 0.695 5.045 4.350 -0.000 0.000 0.269 236 E C -1.755 174.852 176.600 0.011 0.000 0.877 236 E CA -0.502 55.904 56.400 0.011 0.000 0.755 236 E CB 1.484 31.188 29.700 0.007 0.000 1.192 236 E HN 0.606 nan 8.360 nan 0.000 0.422 237 I N 2.690 123.266 120.570 0.009 0.000 2.499 237 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 237 I C -0.803 175.316 176.117 0.004 0.000 1.048 237 I CA -0.872 60.431 61.300 0.006 0.000 1.062 237 I CB 2.048 40.052 38.000 0.007 0.000 1.238 237 I HN 0.559 nan 8.210 nan 0.000 0.426 238 A N 5.061 127.882 122.820 0.002 0.000 2.394 238 A HA 0.891 5.211 4.320 -0.000 0.000 0.333 238 A C 0.246 177.829 177.584 -0.001 0.000 1.397 238 A CA 0.161 52.199 52.037 0.000 0.000 0.884 238 A CB 0.408 19.407 19.000 -0.000 0.000 1.147 238 A HN 1.101 nan 8.150 nan 0.000 0.505 239 G N 0.362 109.162 108.800 -0.001 0.000 2.250 239 G HA2 0.123 4.083 3.960 -0.000 0.000 0.252 239 G HA3 0.123 4.083 3.960 -0.000 0.000 0.252 239 G C 0.285 175.184 174.900 -0.002 0.000 1.325 239 G CA -0.004 45.094 45.100 -0.003 0.000 1.091 239 G HN 0.891 nan 8.290 nan 0.000 0.476 240 S N 0.774 116.471 115.700 -0.004 0.000 2.582 240 S HA 0.492 4.962 4.470 -0.000 0.000 0.234 240 S C 1.173 175.769 174.600 -0.006 0.000 0.961 240 S CA 0.642 58.840 58.200 -0.004 0.000 0.953 240 S CB 0.363 63.560 63.200 -0.005 0.000 0.800 240 S HN 1.254 nan 8.310 nan 0.000 0.471 241 G N 2.076 110.871 108.800 -0.008 0.000 2.683 241 G HA2 0.442 4.402 3.960 -0.000 0.000 0.260 241 G HA3 0.442 4.402 3.960 -0.000 0.000 0.260 241 G C -0.154 174.741 174.900 -0.009 0.000 1.238 241 G CA -0.117 44.975 45.100 -0.012 0.000 0.934 241 G HN 0.500 nan 8.290 nan 0.000 0.534 242 S N -2.351 113.340 115.700 -0.015 0.000 2.541 242 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 242 S C -1.347 173.246 174.600 -0.012 0.000 1.133 242 S CA -0.774 57.422 58.200 -0.007 0.000 0.876 242 S CB 2.160 65.355 63.200 -0.008 0.000 1.105 242 S HN 0.776 nan 8.310 nan 0.000 0.470 243 V N 2.422 122.346 119.914 0.016 0.000 2.443 243 V HA 0.514 4.634 4.120 -0.000 0.000 0.293 243 V C -0.637 175.507 176.094 0.083 0.000 1.021 243 V CA -0.550 61.772 62.300 0.036 0.000 0.848 243 V CB 1.489 33.352 31.823 0.065 0.000 0.998 243 V HN 0.909 nan 8.190 nan 0.000 0.424 244 K N 5.112 125.549 120.400 0.062 0.000 2.274 244 K HA 0.646 4.966 4.320 -0.000 0.000 0.262 244 K C -1.339 175.393 176.600 0.220 0.000 0.961 244 K CA -0.647 55.700 56.287 0.099 0.000 0.833 244 K CB 1.965 34.547 32.500 0.135 0.000 1.102 244 K HN 0.747 nan 8.250 nan 0.000 0.436 245 Y N 0.041 120.417 120.300 0.127 0.000 2.425 245 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 245 Y C -0.513 175.412 175.900 0.043 0.000 0.969 245 Y CA -1.268 56.900 58.100 0.114 0.000 1.052 245 Y CB 1.120 39.592 38.460 0.020 0.000 1.215 245 Y HN 0.248 nan 8.280 nan 0.000 0.451 246 K N 2.188 122.667 120.400 0.132 0.000 2.209 246 K HA 0.753 5.073 4.320 -0.000 0.000 0.238 246 K C 0.023 176.340 176.600 -0.471 0.000 1.028 246 K CA -0.310 55.858 56.287 -0.199 0.000 0.935 246 K CB 0.889 33.276 32.500 -0.189 0.000 1.162 246 K HN 1.194 nan 8.250 nan 0.000 0.485 247 G N 0.698 109.061 108.800 -0.729 0.000 2.655 247 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.680 247 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.680 247 G C -1.374 173.421 174.900 -0.175 0.000 1.302 247 G CA -0.412 44.270 45.100 -0.696 0.000 0.872 247 G HN 0.671 nan 8.290 nan 0.000 0.540 248 D N 0.960 121.310 120.400 -0.083 0.000 2.607 248 D HA 0.470 5.110 4.640 -0.000 0.000 0.318 248 D C -1.677 174.629 176.300 0.009 0.000 1.212 248 D CA -1.152 52.848 54.000 0.001 0.000 0.861 248 D CB 0.602 41.408 40.800 0.010 0.000 1.064 248 D HN 0.389 nan 8.370 nan 0.000 0.500 249 P HA 0.077 nan 4.420 nan 0.000 0.271 249 P C 0.308 177.598 177.300 -0.016 0.000 1.218 249 P CA -0.026 63.052 63.100 -0.036 0.000 0.780 249 P CB 0.891 32.512 31.700 -0.133 0.000 0.901 250 Q N 0.118 119.910 119.800 -0.013 0.000 2.356 250 Q HA 0.127 4.467 4.340 -0.000 0.000 0.205 250 Q C -0.221 175.772 176.000 -0.012 0.000 0.901 250 Q CA 0.200 56.001 55.803 -0.004 0.000 0.938 250 Q CB 0.388 29.127 28.738 0.003 0.000 1.081 250 Q HN 0.278 nan 8.270 nan 0.000 0.517 251 D N 0.961 121.343 120.400 -0.030 0.000 2.575 251 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 251 D C -1.461 174.802 176.300 -0.062 0.000 1.279 251 D CA -0.543 53.437 54.000 -0.034 0.000 0.925 251 D CB 1.130 41.913 40.800 -0.027 0.000 1.261 251 D HN 0.208 nan 8.370 nan 0.000 0.567 252 I N 2.824 123.364 120.570 -0.050 0.000 2.447 252 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 252 I C -0.351 175.745 176.117 -0.035 0.000 1.023 252 I CA -0.605 60.654 61.300 -0.070 0.000 1.083 252 I CB 2.003 39.976 38.000 -0.044 0.000 1.245 252 I HN 0.095 nan 8.210 nan 0.000 0.434 253 Q N 6.197 125.973 119.800 -0.041 0.000 2.321 253 Q HA 0.575 4.915 4.340 -0.000 0.000 0.270 253 Q C -1.255 174.739 176.000 -0.011 0.000 1.032 253 Q CA -0.923 54.869 55.803 -0.019 0.000 0.784 253 Q CB 3.239 31.965 28.738 -0.019 0.000 1.264 253 Q HN 0.496 nan 8.270 nan 0.000 0.448 254 K N 0.897 121.300 120.400 0.005 0.000 2.350 254 K HA 0.887 5.207 4.320 -0.000 0.000 0.241 254 K C -0.810 175.797 176.600 0.011 0.000 0.994 254 K CA -0.835 55.461 56.287 0.015 0.000 0.839 254 K CB 1.783 34.302 32.500 0.031 0.000 1.244 254 K HN 0.440 nan 8.250 nan 0.000 0.443 255 K N 0.678 121.086 120.400 0.013 0.000 2.592 255 K HA 0.483 4.803 4.320 -0.000 0.000 0.265 255 K C -1.487 175.119 176.600 0.011 0.000 1.006 255 K CA -0.711 55.581 56.287 0.010 0.000 0.907 255 K CB 0.803 33.306 32.500 0.006 0.000 1.309 255 K HN 0.345 nan 8.250 nan 0.000 0.452 259 S N 0.143 115.843 115.700 0.001 0.000 2.572 259 S HA 0.408 4.878 4.470 -0.000 0.000 0.228 259 S C 1.122 175.723 174.600 0.001 0.000 0.963 259 S CA 0.289 58.490 58.200 0.001 0.000 0.939 259 S CB 0.224 63.424 63.200 -0.000 0.000 0.804 259 S HN 1.023 nan 8.310 nan 0.000 0.480 260 G N 2.349 111.150 108.800 0.002 0.000 2.716 260 G HA2 0.392 4.352 3.960 -0.000 0.000 0.251 260 G HA3 0.392 4.352 3.960 -0.000 0.000 0.251 260 G C -0.372 174.532 174.900 0.007 0.000 1.224 260 G CA -0.340 44.762 45.100 0.003 0.000 0.891 260 G HN 0.431 nan 8.290 nan 0.000 0.561 261 K N -0.991 119.415 120.400 0.010 0.000 2.525 261 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 261 K C -1.050 175.566 176.600 0.028 0.000 0.934 261 K CA -0.873 55.423 56.287 0.015 0.000 0.802 261 K CB 1.452 33.956 32.500 0.007 0.000 1.295 261 K HN 0.563 nan 8.250 nan 0.000 0.433 262 I N 2.211 122.808 120.570 0.045 0.000 2.420 262 I HA 0.429 4.599 4.170 -0.000 0.000 0.282 262 I C -0.377 175.793 176.117 0.088 0.000 1.019 262 I CA -0.511 60.843 61.300 0.090 0.000 1.130 262 I CB 1.576 39.643 38.000 0.112 0.000 1.262 262 I HN 0.743 nan 8.210 nan 0.000 0.454 263 E N 5.135 125.346 120.200 0.019 0.000 2.367 263 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 263 E C -1.131 175.156 176.600 -0.521 0.000 0.903 263 E CA -1.161 55.159 56.400 -0.132 0.000 0.764 263 E CB 3.331 32.973 29.700 -0.096 0.000 1.252 263 E HN 0.358 nan 8.360 nan 0.000 0.446 264 K N 1.719 121.696 120.400 -0.706 0.000 2.205 264 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 264 K C -0.583 175.743 176.600 -0.456 0.000 1.027 264 K CA -0.462 55.213 56.287 -1.021 0.000 0.932 264 K CB 0.853 32.957 32.500 -0.661 0.000 1.032 264 K HN 0.352 nan 8.250 nan 0.000 0.466 265 V N 0.774 120.465 119.914 -0.372 0.000 2.555 265 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 265 V C -0.228 175.746 176.094 -0.201 0.000 1.038 265 V CA -0.990 61.181 62.300 -0.215 0.000 0.887 265 V CB 1.570 33.301 31.823 -0.154 0.000 0.991 265 V HN 0.755 nan 8.190 nan 0.000 0.434 266 E N 0.000 120.108 120.200 -0.154 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 266 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440