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 1bp5_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTcPE APTD 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.005 0.000 0.988 4 K CA 0.000 56.288 56.287 0.001 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 T N 1.303 115.852 114.554 -0.008 0.000 2.856 5 T HA 0.338 4.688 4.350 0.000 0.000 0.292 5 T C -0.264 174.441 174.700 0.008 0.000 0.980 5 T CA -0.201 61.891 62.100 -0.013 0.000 1.091 5 T CB 1.949 70.805 68.868 -0.020 0.000 0.936 5 T HN -0.164 nan 8.240 nan 0.000 0.503 6 V N 4.608 124.536 119.914 0.024 0.000 2.417 6 V HA 0.378 4.498 4.120 0.000 0.000 0.291 6 V C 0.301 176.445 176.094 0.084 0.000 1.024 6 V CA -0.917 61.423 62.300 0.066 0.000 0.861 6 V CB 1.325 33.227 31.823 0.132 0.000 0.985 6 V HN 0.735 nan 8.190 nan 0.000 0.436 7 R N 4.456 124.990 120.500 0.057 0.000 2.196 7 R HA 0.221 4.561 4.340 0.000 0.000 0.340 7 R C -0.621 175.727 176.300 0.081 0.000 1.043 7 R CA -0.281 55.855 56.100 0.061 0.000 0.883 7 R CB 0.942 31.250 30.300 0.013 0.000 1.078 7 R HN 0.701 nan 8.270 nan 0.000 0.462 8 W N 4.638 125.945 121.300 0.011 0.000 2.365 8 W HA 0.231 4.891 4.660 0.000 0.000 0.316 8 W C -0.596 175.937 176.519 0.023 0.000 1.164 8 W CA -0.942 56.427 57.345 0.040 0.000 1.204 8 W CB 1.483 30.998 29.460 0.093 0.000 1.213 8 W HN 0.447 nan 8.180 nan 0.000 0.539 9 c N 6.311 124.806 118.600 -0.175 0.000 2.273 9 c HA 0.745 5.315 4.570 0.000 0.000 0.328 9 c C 0.380 174.532 174.090 0.103 0.000 1.275 9 c CA -0.280 56.029 56.329 -0.032 0.000 1.704 9 c CB -0.774 41.668 42.510 -0.113 0.000 2.326 9 c HN 0.619 nan 8.230 nan 0.000 0.517 10 A N 4.121 127.026 122.820 0.141 0.000 2.303 10 A HA 0.594 4.915 4.320 0.000 0.000 0.317 10 A C 0.626 178.231 177.584 0.035 0.000 1.149 10 A CA -0.097 52.019 52.037 0.133 0.000 0.822 10 A CB 0.877 19.941 19.000 0.107 0.000 1.131 10 A HN 1.708 nan 8.150 nan 0.000 0.493 11 V N -0.374 119.535 119.914 -0.007 0.000 3.376 11 V HA 0.458 4.578 4.120 0.000 0.000 0.313 11 V C 0.256 176.285 176.094 -0.109 0.000 1.393 11 V CA 0.737 62.967 62.300 -0.116 0.000 1.125 11 V CB -1.495 30.127 31.823 -0.335 0.000 1.037 11 V HN 1.311 nan 8.190 nan 0.000 0.440 12 S N -1.920 113.746 115.700 -0.057 0.000 2.588 12 S HA 0.447 4.917 4.470 0.000 0.000 0.269 12 S C 0.228 174.794 174.600 -0.057 0.000 1.157 12 S CA -0.240 57.915 58.200 -0.075 0.000 0.824 12 S CB 1.607 64.760 63.200 -0.078 0.000 1.126 12 S HN 0.188 nan 8.310 nan 0.000 0.464 13 E N 0.404 120.542 120.200 -0.104 0.000 2.110 13 E HA -0.167 4.184 4.350 0.000 0.000 0.193 13 E C 1.363 177.961 176.600 -0.003 0.000 0.988 13 E CA 1.552 57.908 56.400 -0.073 0.000 0.804 13 E CB -0.371 29.268 29.700 -0.102 0.000 0.745 13 E HN 0.754 nan 8.360 nan 0.000 0.458 14 H N 0.490 119.540 119.070 -0.033 0.000 2.353 14 H HA -0.062 4.494 4.556 0.000 0.000 0.300 14 H C 2.096 177.389 175.328 -0.058 0.000 1.090 14 H CA 0.797 56.820 56.048 -0.042 0.000 1.327 14 H CB 0.190 29.968 29.762 0.026 0.000 1.383 14 H HN 0.166 nan 8.280 nan 0.000 0.508 15 E N 0.600 120.865 120.200 0.107 0.000 2.072 15 E HA -0.147 4.204 4.350 0.000 0.000 0.191 15 E C 2.522 179.145 176.600 0.038 0.000 0.985 15 E CA 0.634 57.072 56.400 0.063 0.000 0.801 15 E CB -0.051 29.690 29.700 0.069 0.000 0.750 15 E HN 0.450 nan 8.360 nan 0.000 0.452 16 A N 0.933 123.769 122.820 0.027 0.000 1.902 16 A HA -0.180 4.140 4.320 0.000 0.000 0.217 16 A C 2.377 179.949 177.584 -0.020 0.000 1.181 16 A CA 1.904 53.952 52.037 0.018 0.000 0.623 16 A CB -0.816 18.186 19.000 0.003 0.000 0.818 16 A HN 0.170 nan 8.150 nan 0.000 0.443 17 T N -0.576 113.927 114.554 -0.085 0.000 2.777 17 T HA -0.121 4.229 4.350 0.000 0.000 0.266 17 T C 1.977 176.580 174.700 -0.162 0.000 1.040 17 T CA 1.646 63.620 62.100 -0.210 0.000 1.141 17 T CB -0.147 68.433 68.868 -0.480 0.000 0.868 17 T HN 0.619 nan 8.240 nan 0.000 0.444 18 K N 0.206 120.556 120.400 -0.084 0.000 2.097 18 K HA -0.084 4.236 4.320 0.000 0.000 0.205 18 K C 2.635 179.326 176.600 0.152 0.000 1.050 18 K CA 1.069 57.410 56.287 0.091 0.000 0.938 18 K CB -0.468 32.079 32.500 0.079 0.000 0.718 18 K HN 0.357 nan 8.250 nan 0.000 0.442 19 c N 1.429 120.086 118.600 0.096 0.000 2.429 19 c HA -0.066 4.504 4.570 0.000 0.000 0.277 19 c C 2.532 176.673 174.090 0.086 0.000 1.262 19 c CA 1.114 57.529 56.329 0.145 0.000 1.733 19 c CB -0.693 41.889 42.510 0.120 0.000 2.010 19 c HN 0.551 nan 8.230 nan 0.000 0.483 20 Q N -0.098 119.715 119.800 0.021 0.000 2.124 20 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 20 Q C 2.506 178.465 176.000 -0.068 0.000 0.977 20 Q CA 1.883 57.666 55.803 -0.033 0.000 0.850 20 Q CB -0.316 28.399 28.738 -0.039 0.000 0.901 20 Q HN 0.727 nan 8.270 nan 0.000 0.429 21 S N -0.054 115.629 115.700 -0.028 0.000 2.387 21 S HA -0.129 4.341 4.470 0.000 0.000 0.226 21 S C 1.595 175.984 174.600 -0.352 0.000 1.026 21 S CA 0.567 58.705 58.200 -0.103 0.000 0.972 21 S CB -0.243 63.011 63.200 0.090 0.000 0.814 21 S HN 0.439 nan 8.310 nan 0.000 0.477 22 F N 3.501 123.208 119.950 -0.405 0.000 2.095 22 F HA -0.027 4.500 4.527 0.000 0.000 0.298 22 F C 2.346 177.946 175.800 -0.333 0.000 1.104 22 F CA 1.972 59.708 58.000 -0.441 0.000 1.232 22 F CB -1.121 37.867 39.000 -0.020 0.000 0.987 22 F HN 0.221 nan 8.300 nan 0.000 0.475 23 R N 0.301 120.604 120.500 -0.328 0.000 2.083 23 R HA -0.182 4.158 4.340 0.000 0.000 0.237 23 R C 1.898 178.020 176.300 -0.296 0.000 1.137 23 R CA 2.205 58.079 56.100 -0.377 0.000 0.951 23 R CB -0.687 29.473 30.300 -0.234 0.000 0.851 23 R HN 0.229 nan 8.270 nan 0.000 0.434 24 D N -0.283 119.947 120.400 -0.283 0.000 2.097 24 D HA -0.134 4.506 4.640 0.000 0.000 0.195 24 D C 1.907 177.985 176.300 -0.370 0.000 0.989 24 D CA 1.472 55.287 54.000 -0.307 0.000 0.827 24 D CB -0.518 40.087 40.800 -0.325 0.000 0.966 24 D HN 0.482 nan 8.370 nan 0.000 0.456 25 H N -0.501 118.310 119.070 -0.431 0.000 2.423 25 H HA 0.000 4.556 4.556 0.000 0.000 0.297 25 H C 2.047 177.323 175.328 -0.087 0.000 1.075 25 H CA 0.904 56.711 56.048 -0.401 0.000 1.342 25 H CB 0.126 29.237 29.762 -1.086 0.000 1.395 25 H HN 0.016 nan 8.280 nan 0.000 0.530 26 M N 0.416 119.994 119.600 -0.036 0.000 2.077 26 M HA -0.144 4.336 4.480 0.000 0.000 0.261 26 M C 1.990 178.260 176.300 -0.051 0.000 1.070 26 M CA 1.334 56.650 55.300 0.026 0.000 1.125 26 M CB -0.518 31.992 32.600 -0.150 0.000 1.339 26 M HN 0.134 nan 8.290 nan 0.000 0.409 27 K N 0.625 120.960 120.400 -0.109 0.000 2.113 27 K HA -0.121 4.199 4.320 0.000 0.000 0.208 27 K C 2.022 178.584 176.600 -0.063 0.000 1.047 27 K CA 1.852 58.082 56.287 -0.095 0.000 0.928 27 K CB -0.810 31.620 32.500 -0.116 0.000 0.716 27 K HN 0.528 nan 8.250 nan 0.000 0.446 28 S N 0.255 115.925 115.700 -0.050 0.000 2.481 28 S HA -0.059 4.412 4.470 0.000 0.000 0.231 28 S C 1.785 176.398 174.600 0.022 0.000 0.996 28 S CA 0.939 59.129 58.200 -0.017 0.000 0.942 28 S CB -0.158 63.031 63.200 -0.018 0.000 0.768 28 S HN 0.142 nan 8.310 nan 0.000 0.520 29 V N -2.353 117.571 119.914 0.016 0.000 3.432 29 V HA 0.554 4.674 4.120 0.000 0.000 0.298 29 V C -0.107 175.959 176.094 -0.046 0.000 1.464 29 V CA -0.643 61.656 62.300 -0.003 0.000 1.046 29 V CB -0.137 31.666 31.823 -0.033 0.000 0.887 29 V HN 0.300 nan 8.190 nan 0.000 0.441 30 I N 3.449 123.981 120.570 -0.063 0.000 2.441 30 I HA 0.591 4.762 4.170 0.000 0.000 0.295 30 I C -2.313 173.789 176.117 -0.024 0.000 0.994 30 I CA -2.366 58.903 61.300 -0.051 0.000 1.144 30 I CB 1.504 39.456 38.000 -0.081 0.000 1.314 30 I HN 0.138 nan 8.210 nan 0.000 0.445 31 P HA 0.185 nan 4.420 nan 0.000 0.274 31 P C 0.480 177.772 177.300 -0.013 0.000 1.237 31 P CA -0.336 62.761 63.100 -0.005 0.000 0.793 31 P CB 1.019 32.722 31.700 0.006 0.000 0.977 32 S N -0.162 115.530 115.700 -0.014 0.000 2.595 32 S HA -0.113 4.358 4.470 0.000 0.000 0.235 32 S C 0.831 175.425 174.600 -0.011 0.000 0.974 32 S CA 1.111 59.301 58.200 -0.017 0.000 0.942 32 S CB -0.990 62.200 63.200 -0.017 0.000 0.766 32 S HN 0.630 nan 8.310 nan 0.000 0.536 33 D N -0.588 119.809 120.400 -0.005 0.000 2.340 33 D HA 0.251 4.891 4.640 0.000 0.000 0.217 33 D C 0.817 177.118 176.300 0.001 0.000 1.081 33 D CA -0.077 53.923 54.000 0.000 0.000 0.842 33 D CB 0.118 40.921 40.800 0.005 0.000 0.934 33 D HN 0.259 nan 8.370 nan 0.000 0.511 34 G N 0.426 109.222 108.800 -0.006 0.000 2.667 34 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 34 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 34 G C -2.765 172.122 174.900 -0.020 0.000 1.259 34 G CA -1.938 43.157 45.100 -0.008 0.000 1.019 34 G HN -0.081 nan 8.290 nan 0.000 0.496 35 P HA 0.267 nan 4.420 nan 0.000 0.276 35 P C -0.525 176.732 177.300 -0.071 0.000 1.230 35 P CA 0.016 63.095 63.100 -0.036 0.000 0.776 35 P CB 1.542 33.225 31.700 -0.027 0.000 0.888 36 S N 1.109 116.763 115.700 -0.077 0.000 2.648 36 S HA 0.581 5.051 4.470 0.000 0.000 0.305 36 S C -0.186 174.329 174.600 -0.141 0.000 1.094 36 S CA -0.703 57.426 58.200 -0.119 0.000 0.983 36 S CB 1.472 64.619 63.200 -0.089 0.000 1.101 36 S HN 0.244 nan 8.310 nan 0.000 0.514 37 V N 0.966 120.754 119.914 -0.211 0.000 2.715 37 V HA 0.894 5.014 4.120 0.000 0.000 0.310 37 V C -0.162 175.865 176.094 -0.111 0.000 1.054 37 V CA -0.641 61.534 62.300 -0.208 0.000 0.928 37 V CB 1.554 33.085 31.823 -0.487 0.000 1.007 37 V HN 1.011 nan 8.190 nan 0.000 0.437 38 A N 2.313 125.117 122.820 -0.027 0.000 2.414 38 A HA 0.748 5.068 4.320 0.000 0.000 0.306 38 A C -0.961 176.652 177.584 0.049 0.000 1.054 38 A CA -0.396 51.637 52.037 -0.005 0.000 0.724 38 A CB 1.572 20.573 19.000 0.002 0.000 1.267 38 A HN 0.824 nan 8.150 nan 0.000 0.418 39 c N 2.010 120.632 118.600 0.037 0.000 2.301 39 c HA 0.675 5.245 4.570 0.000 0.000 0.323 39 c C -0.018 174.102 174.090 0.050 0.000 1.265 39 c CA -0.553 55.819 56.329 0.072 0.000 1.503 39 c CB 0.169 42.708 42.510 0.049 0.000 2.195 39 c HN 0.619 nan 8.230 nan 0.000 0.477 40 V N 3.610 123.562 119.914 0.063 0.000 2.628 40 V HA 0.552 4.672 4.120 0.000 0.000 0.306 40 V C -0.160 175.953 176.094 0.031 0.000 1.045 40 V CA -0.695 61.622 62.300 0.029 0.000 0.905 40 V CB 1.865 33.695 31.823 0.012 0.000 0.997 40 V HN 0.771 nan 8.190 nan 0.000 0.436 41 K N 3.640 124.047 120.400 0.011 0.000 2.323 41 K HA 0.573 4.893 4.320 0.000 0.000 0.259 41 K C -0.958 175.634 176.600 -0.013 0.000 0.947 41 K CA -0.751 55.538 56.287 0.004 0.000 0.819 41 K CB 1.229 33.727 32.500 -0.003 0.000 1.109 41 K HN 0.533 nan 8.250 nan 0.000 0.429 42 K N 1.192 121.579 120.400 -0.022 0.000 2.346 42 K HA 0.433 4.753 4.320 0.000 0.000 0.238 42 K C 0.294 176.863 176.600 -0.052 0.000 1.039 42 K CA -0.612 55.655 56.287 -0.032 0.000 0.861 42 K CB 1.577 34.059 32.500 -0.029 0.000 1.278 42 K HN 0.607 nan 8.250 nan 0.000 0.460 43 A N 0.033 122.821 122.820 -0.054 0.000 2.132 43 A HA 0.069 4.389 4.320 0.000 0.000 0.213 43 A C 0.440 177.958 177.584 -0.110 0.000 1.154 43 A CA 1.160 53.154 52.037 -0.071 0.000 0.753 43 A CB -0.163 18.808 19.000 -0.050 0.000 0.826 43 A HN 0.672 nan 8.150 nan 0.000 0.469 44 S N -3.802 111.825 115.700 -0.122 0.000 2.661 44 S HA 0.474 4.944 4.470 0.000 0.000 0.268 44 S C 0.208 174.715 174.600 -0.156 0.000 1.162 44 S CA -0.423 57.657 58.200 -0.200 0.000 0.817 44 S CB -0.096 63.051 63.200 -0.087 0.000 1.141 44 S HN 0.053 nan 8.310 nan 0.000 0.477 45 Y N 0.720 121.040 120.300 0.033 0.000 2.242 45 Y HA 0.111 4.661 4.550 0.000 0.000 0.291 45 Y C 2.270 178.180 175.900 0.016 0.000 1.137 45 Y CA 1.212 59.330 58.100 0.031 0.000 1.181 45 Y CB -0.717 37.775 38.460 0.055 0.000 0.989 45 Y HN 0.457 nan 8.280 nan 0.000 0.527 46 L N -0.386 120.942 121.223 0.175 0.000 2.017 46 L HA -0.236 4.104 4.340 0.000 0.000 0.208 46 L C 2.001 178.900 176.870 0.049 0.000 1.073 46 L CA 1.502 56.401 54.840 0.098 0.000 0.745 46 L CB -0.557 41.551 42.059 0.082 0.000 0.894 46 L HN 0.194 nan 8.230 nan 0.000 0.432 47 D N -0.498 119.919 120.400 0.027 0.000 2.144 47 D HA -0.175 4.465 4.640 0.000 0.000 0.199 47 D C 2.263 178.562 176.300 -0.002 0.000 0.984 47 D CA 1.231 55.233 54.000 0.003 0.000 0.834 47 D CB -0.174 40.618 40.800 -0.013 0.000 0.955 47 D HN 0.375 nan 8.370 nan 0.000 0.465 48 c N 0.419 119.023 118.600 0.007 0.000 2.453 48 c HA -0.057 4.514 4.570 0.000 0.000 0.277 48 c C 2.879 176.958 174.090 -0.018 0.000 1.262 48 c CA -0.014 56.310 56.329 -0.008 0.000 1.718 48 c CB -0.906 41.610 42.510 0.010 0.000 2.031 48 c HN 0.329 nan 8.230 nan 0.000 0.480 49 I N 0.567 121.141 120.570 0.008 0.000 2.163 49 I HA -0.253 3.917 4.170 0.000 0.000 0.243 49 I C 2.725 178.829 176.117 -0.022 0.000 1.085 49 I CA 1.659 62.954 61.300 -0.009 0.000 1.347 49 I CB -0.520 37.489 38.000 0.015 0.000 1.044 49 I HN 0.359 nan 8.210 nan 0.000 0.408 50 R N 0.772 121.264 120.500 -0.013 0.000 2.081 50 R HA -0.106 4.234 4.340 0.000 0.000 0.235 50 R C 2.482 178.766 176.300 -0.027 0.000 1.131 50 R CA 1.388 57.475 56.100 -0.020 0.000 0.960 50 R CB -0.544 29.749 30.300 -0.013 0.000 0.856 50 R HN 0.370 nan 8.270 nan 0.000 0.436 51 A N 1.498 124.301 122.820 -0.028 0.000 1.908 51 A HA -0.156 4.164 4.320 0.000 0.000 0.218 51 A C 2.172 179.730 177.584 -0.043 0.000 1.181 51 A CA 1.292 53.309 52.037 -0.033 0.000 0.627 51 A CB -0.524 18.456 19.000 -0.033 0.000 0.818 51 A HN 0.187 nan 8.150 nan 0.000 0.445 52 I N -0.360 120.178 120.570 -0.054 0.000 2.179 52 I HA -0.275 3.895 4.170 0.000 0.000 0.242 52 I C 2.961 179.047 176.117 -0.052 0.000 1.088 52 I CA 1.119 62.379 61.300 -0.067 0.000 1.357 52 I CB -0.460 37.486 38.000 -0.090 0.000 1.051 52 I HN 0.362 nan 8.210 nan 0.000 0.409 53 A N 0.747 123.539 122.820 -0.047 0.000 1.972 53 A HA -0.068 4.253 4.320 0.000 0.000 0.219 53 A C 2.313 179.875 177.584 -0.037 0.000 1.169 53 A CA 1.692 53.702 52.037 -0.044 0.000 0.635 53 A CB -0.597 18.375 19.000 -0.045 0.000 0.810 53 A HN 0.444 nan 8.150 nan 0.000 0.446 54 A N -1.163 121.637 122.820 -0.033 0.000 2.278 54 A HA 0.214 4.534 4.320 0.000 0.000 0.212 54 A C 0.959 178.527 177.584 -0.027 0.000 1.213 54 A CA 0.583 52.603 52.037 -0.028 0.000 0.840 54 A CB -0.545 18.440 19.000 -0.025 0.000 0.866 54 A HN 0.579 nan 8.150 nan 0.000 0.489 55 N N -0.372 118.309 118.700 -0.031 0.000 2.754 55 N HA -0.163 4.577 4.740 0.000 0.000 0.248 55 N C 0.411 175.905 175.510 -0.026 0.000 1.093 55 N CA 1.289 54.323 53.050 -0.028 0.000 0.699 55 N CB -1.187 37.286 38.487 -0.023 0.000 1.016 55 N HN 0.778 nan 8.380 nan 0.000 0.552 56 E N -1.258 118.924 120.200 -0.029 0.000 2.389 56 E HA 0.290 4.641 4.350 0.000 0.000 0.199 56 E C 0.715 177.299 176.600 -0.028 0.000 0.978 56 E CA 0.753 57.138 56.400 -0.025 0.000 0.912 56 E CB 0.476 30.162 29.700 -0.023 0.000 0.907 56 E HN 0.495 nan 8.360 nan 0.000 0.494 57 A N 0.232 123.027 122.820 -0.041 0.000 2.504 57 A HA 0.447 4.767 4.320 0.000 0.000 0.285 57 A C -0.810 176.730 177.584 -0.073 0.000 1.261 57 A CA -0.624 51.381 52.037 -0.054 0.000 0.741 57 A CB 1.168 20.123 19.000 -0.073 0.000 1.327 57 A HN -0.073 nan 8.150 nan 0.000 0.441 58 D N -1.268 119.069 120.400 -0.106 0.000 2.348 58 D HA 0.452 5.092 4.640 0.000 0.000 0.283 58 D C 0.223 176.399 176.300 -0.207 0.000 1.096 58 D CA 1.252 55.184 54.000 -0.113 0.000 0.863 58 D CB 1.221 41.988 40.800 -0.055 0.000 1.465 58 D HN 0.853 nan 8.370 nan 0.000 0.515 59 A N 0.315 122.897 122.820 -0.396 0.000 2.606 59 A HA 0.710 5.030 4.320 0.000 0.000 0.293 59 A C -1.659 175.242 177.584 -1.140 0.000 1.082 59 A CA -0.648 50.978 52.037 -0.684 0.000 0.685 59 A CB 2.272 20.823 19.000 -0.749 0.000 1.284 59 A HN -0.039 nan 8.150 nan 0.000 0.408 60 V N 0.228 119.602 119.914 -0.900 0.000 3.108 60 V HA 0.625 4.745 4.120 0.000 0.000 0.287 60 V C -0.966 175.009 176.094 -0.198 0.000 1.436 60 V CA -0.199 61.742 62.300 -0.599 0.000 1.001 60 V CB 2.520 34.188 31.823 -0.259 0.000 1.141 60 V HN 1.222 nan 8.190 nan 0.000 0.443 61 T N 6.950 121.541 114.554 0.061 0.000 2.799 61 T HA 0.751 5.101 4.350 0.000 0.000 0.286 61 T C -0.459 174.076 174.700 -0.276 0.000 0.973 61 T CA -0.253 61.808 62.100 -0.064 0.000 1.035 61 T CB 0.876 69.758 68.868 0.023 0.000 0.932 61 T HN 0.537 nan 8.240 nan 0.000 0.469 62 L N 1.786 122.841 121.223 -0.281 0.000 2.350 62 L HA 0.565 4.906 4.340 0.000 0.000 0.260 62 L C -0.369 176.519 176.870 0.029 0.000 1.015 62 L CA -1.389 53.357 54.840 -0.156 0.000 0.821 62 L CB 1.868 43.872 42.059 -0.092 0.000 1.370 62 L HN 0.453 nan 8.230 nan 0.000 0.416 63 D N 0.268 120.695 120.400 0.045 0.000 2.313 63 D HA 0.266 4.906 4.640 0.000 0.000 0.247 63 D C 0.814 177.137 176.300 0.039 0.000 1.094 63 D CA 0.173 54.236 54.000 0.106 0.000 0.925 63 D CB 1.887 42.716 40.800 0.049 0.000 1.188 63 D HN 0.665 nan 8.370 nan 0.000 0.430 64 A N 2.233 125.048 122.820 -0.008 0.000 1.909 64 A HA -0.248 4.072 4.320 0.000 0.000 0.221 64 A C 2.085 179.696 177.584 0.046 0.000 1.223 64 A CA 2.744 54.706 52.037 -0.126 0.000 0.658 64 A CB -1.338 17.436 19.000 -0.377 0.000 0.831 64 A HN 0.674 nan 8.150 nan 0.000 0.462 65 G N -0.839 108.082 108.800 0.201 0.000 2.440 65 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 65 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 65 G C 1.532 176.582 174.900 0.250 0.000 1.154 65 G CA 1.132 46.419 45.100 0.313 0.000 0.767 65 G HN 0.472 nan 8.290 nan 0.000 0.552 66 L N 0.308 121.609 121.223 0.129 0.000 2.291 66 L HA -0.001 4.339 4.340 0.000 0.000 0.214 66 L C 2.858 179.789 176.870 0.101 0.000 1.120 66 L CA 0.000 54.894 54.840 0.090 0.000 0.799 66 L CB -0.063 41.980 42.059 -0.027 0.000 0.925 66 L HN 0.083 nan 8.230 nan 0.000 0.446 67 V N -1.148 118.833 119.914 0.111 0.000 2.407 67 V HA -0.321 3.799 4.120 0.000 0.000 0.248 67 V C 2.165 178.362 176.094 0.172 0.000 1.055 67 V CA 1.675 64.043 62.300 0.114 0.000 1.049 67 V CB -0.660 31.230 31.823 0.112 0.000 0.662 67 V HN 0.422 nan 8.190 nan 0.000 0.455 68 Y N 1.212 121.602 120.300 0.150 0.000 2.200 68 Y HA -0.201 4.350 4.550 0.000 0.000 0.290 68 Y C 2.426 178.461 175.900 0.226 0.000 1.137 68 Y CA 1.788 60.007 58.100 0.198 0.000 1.163 68 Y CB -0.338 38.260 38.460 0.230 0.000 0.988 68 Y HN 0.305 nan 8.280 nan 0.000 0.518 69 D N -0.152 120.295 120.400 0.078 0.000 2.117 69 D HA -0.164 4.476 4.640 0.000 0.000 0.197 69 D C 2.236 178.520 176.300 -0.027 0.000 0.987 69 D CA 1.351 55.355 54.000 0.008 0.000 0.829 69 D CB -0.297 40.558 40.800 0.092 0.000 0.961 69 D HN 0.467 nan 8.370 nan 0.000 0.460 70 A N 0.530 123.361 122.820 0.018 0.000 1.940 70 A HA -0.229 4.092 4.320 0.000 0.000 0.219 70 A C 2.130 179.707 177.584 -0.012 0.000 1.176 70 A CA 1.332 53.372 52.037 0.006 0.000 0.631 70 A CB -0.983 18.030 19.000 0.023 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 Y N 0.486 120.708 120.300 -0.130 0.000 2.114 71 Y HA 0.045 4.595 4.550 0.000 0.000 0.284 71 Y C 0.671 176.472 175.900 -0.166 0.000 1.143 71 Y CA 0.652 58.667 58.100 -0.141 0.000 1.135 71 Y CB -0.521 37.844 38.460 -0.159 0.000 0.980 71 Y HN 0.176 nan 8.280 nan 0.000 0.499 72 L N 1.858 122.844 121.223 -0.396 0.000 2.593 72 L HA -0.024 4.316 4.340 0.000 0.000 0.287 72 L C 0.848 177.531 176.870 -0.312 0.000 1.243 72 L CA 0.217 54.816 54.840 -0.401 0.000 0.890 72 L CB -0.182 41.741 42.059 -0.225 0.000 1.134 72 L HN 0.376 nan 8.230 nan 0.000 0.502 73 A N 6.160 128.807 122.820 -0.288 0.000 2.466 73 A HA 0.270 4.590 4.320 0.000 0.000 0.238 73 A C -1.108 176.406 177.584 -0.118 0.000 1.074 73 A CA -0.790 51.134 52.037 -0.190 0.000 0.774 73 A CB -0.205 18.704 19.000 -0.150 0.000 1.015 73 A HN 0.738 nan 8.150 nan 0.000 0.498 74 P HA 0.054 nan 4.420 nan 0.000 0.257 74 P C 0.091 177.337 177.300 -0.090 0.000 1.325 74 P CA 0.245 63.294 63.100 -0.086 0.000 0.850 74 P CB 0.023 31.689 31.700 -0.057 0.000 1.324 75 N N 1.248 119.887 118.700 -0.102 0.000 2.173 75 N HA -0.071 4.669 4.740 0.000 0.000 0.184 75 N C 0.155 175.604 175.510 -0.103 0.000 1.025 75 N CA 0.358 53.355 53.050 -0.087 0.000 0.852 75 N CB -0.468 37.976 38.487 -0.071 0.000 0.998 75 N HN -0.073 nan 8.380 nan 0.000 0.427 76 N N 0.761 119.366 118.700 -0.160 0.000 2.696 76 N HA -0.167 4.573 4.740 0.000 0.000 0.256 76 N C -1.150 174.311 175.510 -0.081 0.000 1.031 76 N CA 0.670 53.615 53.050 -0.175 0.000 0.730 76 N CB -1.468 36.924 38.487 -0.158 0.000 0.894 76 N HN 0.344 nan 8.380 nan 0.000 0.544 77 L N -0.156 121.040 121.223 -0.045 0.000 2.399 77 L HA 0.459 4.799 4.340 0.000 0.000 0.265 77 L C 1.033 177.924 176.870 0.035 0.000 1.089 77 L CA -0.671 54.160 54.840 -0.014 0.000 0.802 77 L CB 1.122 43.166 42.059 -0.024 0.000 1.180 77 L HN 0.222 nan 8.230 nan 0.000 0.454 78 K N 1.091 121.498 120.400 0.011 0.000 2.395 78 K HA 0.642 4.962 4.320 0.000 0.000 0.247 78 K C -2.932 173.638 176.600 -0.050 0.000 0.973 78 K CA -1.994 54.302 56.287 0.014 0.000 0.828 78 K CB 2.181 34.688 32.500 0.012 0.000 1.272 78 K HN 0.157 nan 8.250 nan 0.000 0.439 79 P HA 0.010 nan 4.420 nan 0.000 0.281 79 P C 0.388 177.549 177.300 -0.231 0.000 1.252 79 P CA -0.509 62.441 63.100 -0.250 0.000 0.778 79 P CB 1.472 32.808 31.700 -0.607 0.000 0.895 80 V N 1.571 121.403 119.914 -0.136 0.000 3.371 80 V HA 0.279 4.399 4.120 0.000 0.000 0.246 80 V C 0.343 176.433 176.094 -0.007 0.000 1.303 80 V CA 0.367 62.627 62.300 -0.066 0.000 1.156 80 V CB 0.449 32.270 31.823 -0.003 0.000 0.929 80 V HN 0.202 nan 8.190 nan 0.000 0.459 81 V N 0.566 120.514 119.914 0.056 0.000 3.007 81 V HA 0.947 5.067 4.120 0.000 0.000 0.311 81 V C -0.398 175.823 176.094 0.213 0.000 1.120 81 V CA -0.092 62.319 62.300 0.186 0.000 0.980 81 V CB 1.688 33.688 31.823 0.296 0.000 1.033 81 V HN 0.679 nan 8.190 nan 0.000 0.429 82 A N 1.749 124.765 122.820 0.327 0.000 2.393 82 A HA 0.767 5.087 4.320 0.000 0.000 0.306 82 A C -0.686 177.170 177.584 0.453 0.000 1.050 82 A CA -0.597 51.655 52.037 0.359 0.000 0.724 82 A CB 1.249 20.448 19.000 0.332 0.000 1.248 82 A HN 0.817 nan 8.150 nan 0.000 0.424 83 E N 1.086 121.505 120.200 0.364 0.000 2.289 83 E HA 0.458 4.808 4.350 0.000 0.000 0.278 83 E C -0.859 175.643 176.600 -0.165 0.000 1.032 83 E CA -0.045 56.378 56.400 0.038 0.000 0.854 83 E CB 0.791 30.530 29.700 0.065 0.000 1.046 83 E HN 0.533 nan 8.360 nan 0.000 0.409 84 F N 1.629 121.298 119.950 -0.469 0.000 2.541 84 F HA 0.679 5.207 4.527 0.000 0.000 0.331 84 F C -0.957 174.351 175.800 -0.820 0.000 1.057 84 F CA -0.836 56.920 58.000 -0.408 0.000 0.975 84 F CB 0.662 39.568 39.000 -0.157 0.000 1.246 84 F HN 0.299 nan 8.300 nan 0.000 0.484 85 Y N -0.979 119.351 120.300 0.050 0.000 2.715 85 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 85 Y C 0.990 176.623 175.900 -0.446 0.000 1.197 85 Y CA -0.622 57.335 58.100 -0.238 0.000 1.079 85 Y CB 1.453 39.859 38.460 -0.089 0.000 1.298 85 Y HN 0.961 nan 8.280 nan 0.000 0.477 86 G N 0.793 109.356 108.800 -0.395 0.000 4.655 86 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 86 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 86 G C -0.004 174.686 174.900 -0.351 0.000 1.403 86 G CA 0.598 45.548 45.100 -0.251 0.000 0.931 86 G HN 1.629 nan 8.290 nan 0.000 0.654 87 S N -1.168 114.302 115.700 -0.383 0.000 2.627 87 S HA 0.603 5.073 4.470 0.000 0.000 0.268 87 S C -0.217 174.418 174.600 0.058 0.000 1.130 87 S CA 0.269 58.458 58.200 -0.018 0.000 0.819 87 S CB 1.359 64.584 63.200 0.040 0.000 1.100 87 S HN 0.812 nan 8.310 nan 0.000 0.465 88 K N 0.225 120.717 120.400 0.154 0.000 2.437 88 K HA 0.322 4.642 4.320 0.000 0.000 0.198 88 K C 0.244 176.808 176.600 -0.059 0.000 1.024 88 K CA 0.279 56.592 56.287 0.043 0.000 1.148 88 K CB -0.145 32.447 32.500 0.153 0.000 0.860 88 K HN 0.578 nan 8.250 nan 0.000 0.515 89 E N 0.938 121.113 120.200 -0.041 0.000 2.132 89 E HA -0.023 4.327 4.350 0.000 0.000 0.193 89 E C -0.014 176.545 176.600 -0.067 0.000 0.951 89 E CA 0.752 57.126 56.400 -0.043 0.000 0.843 89 E CB 0.313 30.005 29.700 -0.014 0.000 0.807 89 E HN 0.118 nan 8.360 nan 0.000 0.467 90 D N 0.346 120.703 120.400 -0.072 0.000 2.772 90 D HA 0.129 4.769 4.640 0.000 0.000 0.326 90 D C -2.675 173.575 176.300 -0.084 0.000 1.207 90 D CA -2.157 51.803 54.000 -0.067 0.000 0.777 90 D CB 0.408 41.188 40.800 -0.033 0.000 1.169 90 D HN -0.091 nan 8.370 nan 0.000 0.506 91 P HA 0.032 nan 4.420 nan 0.000 0.265 91 P C -0.418 176.852 177.300 -0.050 0.000 1.187 91 P CA 0.034 63.018 63.100 -0.193 0.000 0.766 91 P CB 0.876 32.165 31.700 -0.685 0.000 0.820 92 Q N 1.365 121.211 119.800 0.077 0.000 2.337 92 Q HA 0.339 4.679 4.340 0.000 0.000 0.266 92 Q C 0.812 176.971 176.000 0.265 0.000 1.023 92 Q CA -0.337 55.550 55.803 0.141 0.000 0.829 92 Q CB 2.010 30.830 28.738 0.136 0.000 1.306 92 Q HN 0.545 nan 8.270 nan 0.000 0.449 93 T N -2.263 112.444 114.554 0.254 0.000 2.958 93 T HA 0.388 4.738 4.350 0.000 0.000 0.256 93 T C 0.285 175.016 174.700 0.053 0.000 0.983 93 T CA 0.213 62.470 62.100 0.262 0.000 0.924 93 T CB 0.320 69.357 68.868 0.280 0.000 1.136 93 T HN 0.259 nan 8.240 nan 0.000 0.506 94 F N 1.176 121.083 119.950 -0.072 0.000 2.691 94 F HA 0.729 5.256 4.527 0.000 0.000 0.334 94 F C -1.061 174.604 175.800 -0.226 0.000 1.107 94 F CA -1.622 56.218 58.000 -0.266 0.000 0.991 94 F CB 1.683 40.395 39.000 -0.480 0.000 1.400 94 F HN 0.200 nan 8.300 nan 0.000 0.503 95 Y N -1.559 118.682 120.300 -0.100 0.000 2.625 95 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 95 Y C -2.254 173.449 175.900 -0.328 0.000 1.123 95 Y CA -2.165 55.845 58.100 -0.150 0.000 1.046 95 Y CB 0.634 39.116 38.460 0.037 0.000 1.299 95 Y HN 0.419 nan 8.280 nan 0.000 0.464 96 Y N 1.480 121.864 120.300 0.139 0.000 2.330 96 Y HA 0.709 5.259 4.550 0.000 0.000 0.336 96 Y C 0.221 176.309 175.900 0.314 0.000 1.036 96 Y CA -1.017 57.073 58.100 -0.016 0.000 1.125 96 Y CB 1.882 40.161 38.460 -0.302 0.000 1.194 96 Y HN 0.920 nan 8.280 nan 0.000 0.469 97 A N 3.849 126.937 122.820 0.446 0.000 2.347 97 A HA 0.600 4.920 4.320 0.000 0.000 0.287 97 A C -0.335 177.488 177.584 0.399 0.000 1.199 97 A CA -0.466 51.839 52.037 0.447 0.000 0.851 97 A CB -0.647 18.579 19.000 0.377 0.000 1.118 97 A HN 0.664 nan 8.150 nan 0.000 0.525 98 V N -0.104 120.029 119.914 0.365 0.000 2.919 98 V HA 0.928 5.048 4.120 0.000 0.000 0.316 98 V C 0.181 176.455 176.094 0.301 0.000 1.077 98 V CA -0.613 61.878 62.300 0.317 0.000 0.977 98 V CB 1.529 33.517 31.823 0.274 0.000 1.039 98 V HN 1.347 nan 8.190 nan 0.000 0.441 99 A N 2.986 125.957 122.820 0.252 0.000 2.258 99 A HA 0.797 5.117 4.320 0.000 0.000 0.316 99 A C -0.475 177.130 177.584 0.035 0.000 1.279 99 A CA -0.564 51.560 52.037 0.145 0.000 0.876 99 A CB 0.813 19.959 19.000 0.244 0.000 1.170 99 A HN 1.182 nan 8.150 nan 0.000 0.520 100 V N 3.609 123.502 119.914 -0.036 0.000 2.483 100 V HA 0.655 4.775 4.120 0.000 0.000 0.295 100 V C 0.351 176.433 176.094 -0.021 0.000 1.035 100 V CA -0.355 61.955 62.300 0.017 0.000 0.896 100 V CB 1.105 32.978 31.823 0.083 0.000 0.986 100 V HN 0.984 nan 8.190 nan 0.000 0.447 101 V N 1.445 121.374 119.914 0.024 0.000 3.156 101 V HA 0.679 4.799 4.120 0.000 0.000 0.311 101 V C -0.558 175.549 176.094 0.022 0.000 1.208 101 V CA -1.300 60.987 62.300 -0.022 0.000 1.063 101 V CB 2.005 33.708 31.823 -0.200 0.000 1.098 101 V HN 0.710 nan 8.190 nan 0.000 0.452 102 K N 0.975 121.320 120.400 -0.093 0.000 2.118 102 K HA 0.373 4.693 4.320 0.000 0.000 0.267 102 K C -0.256 176.231 176.600 -0.190 0.000 0.991 102 K CA -0.814 55.331 56.287 -0.238 0.000 0.916 102 K CB 0.988 33.337 32.500 -0.253 0.000 1.041 102 K HN 0.589 nan 8.250 nan 0.000 0.455 103 K N 2.463 122.742 120.400 -0.202 0.000 2.484 103 K HA -0.138 4.182 4.320 0.000 0.000 0.280 103 K C -0.282 176.246 176.600 -0.119 0.000 1.013 103 K CA 1.075 57.283 56.287 -0.132 0.000 1.029 103 K CB 0.130 32.564 32.500 -0.110 0.000 0.902 103 K HN 0.690 nan 8.250 nan 0.000 0.481 104 D N 1.688 122.025 120.400 -0.105 0.000 2.882 104 D HA -0.176 4.464 4.640 0.000 0.000 0.229 104 D C 0.672 176.936 176.300 -0.060 0.000 1.167 104 D CA 1.328 55.280 54.000 -0.080 0.000 0.759 104 D CB -0.649 40.118 40.800 -0.055 0.000 1.088 104 D HN 0.677 nan 8.370 nan 0.000 0.425 105 S N -0.747 114.904 115.700 -0.083 0.000 2.500 105 S HA 0.091 4.561 4.470 0.000 0.000 0.239 105 S C 1.696 176.367 174.600 0.118 0.000 0.989 105 S CA 0.998 59.217 58.200 0.032 0.000 0.951 105 S CB 0.237 63.493 63.200 0.093 0.000 0.759 105 S HN 0.825 nan 8.310 nan 0.000 0.523 106 G N 1.467 110.250 108.800 -0.029 0.000 2.314 106 G HA2 -0.191 3.769 3.960 0.000 0.000 0.292 106 G HA3 -0.191 3.769 3.960 0.000 0.000 0.292 106 G C -0.265 174.707 174.900 0.120 0.000 1.059 106 G CA 0.357 45.466 45.100 0.014 0.000 0.982 106 G HN 1.155 nan 8.290 nan 0.000 0.505 107 F N -2.692 117.257 119.950 -0.003 0.000 2.631 107 F HA 0.854 5.381 4.527 0.000 0.000 0.308 107 F C -0.443 175.369 175.800 0.021 0.000 1.097 107 F CA -1.734 56.270 58.000 0.007 0.000 0.952 107 F CB 1.054 40.058 39.000 0.007 0.000 1.307 107 F HN 0.088 nan 8.300 nan 0.000 0.450 108 Q N 1.665 121.584 119.800 0.199 0.000 2.252 108 Q HA 0.348 4.688 4.340 0.000 0.000 0.256 108 Q C 0.893 177.038 176.000 0.242 0.000 1.020 108 Q CA -1.019 54.853 55.803 0.115 0.000 0.913 108 Q CB 1.605 30.388 28.738 0.075 0.000 1.286 108 Q HN 1.029 nan 8.270 nan 0.000 0.480 109 M N 2.108 121.814 119.600 0.177 0.000 2.143 109 M HA -0.229 4.251 4.480 0.000 0.000 0.258 109 M C 1.122 177.553 176.300 0.218 0.000 1.071 109 M CA 1.991 57.422 55.300 0.218 0.000 1.088 109 M CB -0.389 32.304 32.600 0.155 0.000 1.360 109 M HN 0.684 nan 8.290 nan 0.000 0.404 110 N N -0.472 118.326 118.700 0.163 0.000 2.461 110 N HA -0.092 4.648 4.740 0.000 0.000 0.188 110 N C 0.075 175.669 175.510 0.139 0.000 1.134 110 N CA 0.522 53.654 53.050 0.138 0.000 0.878 110 N CB -0.383 38.159 38.487 0.092 0.000 0.972 110 N HN 0.610 nan 8.380 nan 0.000 0.456 111 Q N 0.230 120.134 119.800 0.175 0.000 2.182 111 Q HA 0.355 4.695 4.340 0.000 0.000 0.305 111 Q C 0.725 176.753 176.000 0.045 0.000 0.880 111 Q CA -0.163 55.708 55.803 0.113 0.000 1.131 111 Q CB 0.667 29.501 28.738 0.159 0.000 1.237 111 Q HN 0.226 nan 8.270 nan 0.000 0.447 112 L N 0.012 121.285 121.223 0.083 0.000 2.509 112 L HA 0.120 4.460 4.340 0.000 0.000 0.222 112 L C 1.107 177.723 176.870 -0.422 0.000 1.123 112 L CA 0.148 55.000 54.840 0.021 0.000 0.856 112 L CB 0.104 42.406 42.059 0.404 0.000 0.985 112 L HN 0.231 nan 8.230 nan 0.000 0.456 113 R N 0.641 120.714 120.500 -0.711 0.000 2.484 113 R HA 0.198 4.538 4.340 0.000 0.000 0.293 113 R C 1.045 177.001 176.300 -0.573 0.000 1.023 113 R CA 1.079 56.505 56.100 -1.122 0.000 1.037 113 R CB 0.206 30.008 30.300 -0.830 0.000 0.951 113 R HN 0.243 nan 8.270 nan 0.000 0.418 114 G N 2.890 111.397 108.800 -0.489 0.000 2.195 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 114 G C -0.211 174.591 174.900 -0.164 0.000 0.984 114 G CA 0.120 45.071 45.100 -0.249 0.000 0.633 114 G HN 0.534 nan 8.290 nan 0.000 0.525 115 K N 0.398 120.705 120.400 -0.155 0.000 2.127 115 K HA 0.603 4.924 4.320 0.000 0.000 0.240 115 K C 0.369 177.016 176.600 0.079 0.000 1.024 115 K CA -0.296 55.912 56.287 -0.132 0.000 0.918 115 K CB 0.603 32.916 32.500 -0.312 0.000 1.108 115 K HN 0.287 nan 8.250 nan 0.000 0.485 116 K N 0.885 121.280 120.400 -0.008 0.000 2.274 116 K HA 0.264 4.584 4.320 0.000 0.000 0.262 116 K C -0.401 176.110 176.600 -0.147 0.000 0.961 116 K CA -0.448 55.828 56.287 -0.018 0.000 0.833 116 K CB 1.561 34.046 32.500 -0.025 0.000 1.102 116 K HN 0.686 nan 8.250 nan 0.000 0.436 117 S N 0.539 116.055 115.700 -0.306 0.000 2.578 117 S HA 0.529 4.999 4.470 0.000 0.000 0.301 117 S C -0.385 173.997 174.600 -0.363 0.000 1.091 117 S CA -0.847 57.044 58.200 -0.516 0.000 1.032 117 S CB 1.114 63.675 63.200 -1.064 0.000 1.064 117 S HN 0.584 nan 8.310 nan 0.000 0.508 118 c N 3.276 121.618 118.600 -0.431 0.000 2.301 118 c HA 0.618 5.188 4.570 0.000 0.000 0.323 118 c C -0.197 173.761 174.090 -0.220 0.000 1.265 118 c CA -0.588 55.590 56.329 -0.252 0.000 1.503 118 c CB -0.728 41.616 42.510 -0.277 0.000 2.195 118 c HN 0.872 nan 8.230 nan 0.000 0.477 119 H N 1.231 120.372 119.070 0.117 0.000 2.569 119 H HA 0.271 4.827 4.556 0.000 0.000 0.357 119 H C 1.039 176.422 175.328 0.093 0.000 1.153 119 H CA -0.039 56.130 56.048 0.203 0.000 1.193 119 H CB 1.951 31.895 29.762 0.304 0.000 1.602 119 H HN 0.688 nan 8.280 nan 0.000 0.523 120 T N -0.058 114.583 114.554 0.146 0.000 2.821 120 T HA 0.123 4.473 4.350 0.000 0.000 0.267 120 T C 0.993 175.616 174.700 -0.127 0.000 1.046 120 T CA 0.691 62.731 62.100 -0.100 0.000 1.139 120 T CB 0.143 68.818 68.868 -0.321 0.000 0.871 120 T HN 0.806 nan 8.240 nan 0.000 0.454 121 G N 0.300 109.107 108.800 0.011 0.000 2.402 121 G HA2 0.397 4.358 3.960 0.000 0.000 0.301 121 G HA3 0.397 4.358 3.960 0.000 0.000 0.301 121 G C -1.438 173.413 174.900 -0.082 0.000 1.615 121 G CA -0.843 44.248 45.100 -0.015 0.000 0.889 121 G HN 0.556 nan 8.290 nan 0.000 0.647 122 L N 1.722 122.771 121.223 -0.290 0.000 2.559 122 L HA 0.442 4.782 4.340 0.000 0.000 0.274 122 L C 1.522 178.096 176.870 -0.494 0.000 1.205 122 L CA 2.370 56.738 54.840 -0.786 0.000 0.907 122 L CB 0.585 42.096 42.059 -0.912 0.000 1.153 122 L HN 2.294 nan 8.230 nan 0.000 0.490 123 G N 3.289 111.795 108.800 -0.490 0.000 2.213 123 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 123 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 123 G C 0.528 175.458 174.900 0.050 0.000 0.991 123 G CA 0.121 45.155 45.100 -0.109 0.000 0.629 123 G HN 0.632 nan 8.290 nan 0.000 0.517 124 R N 0.868 121.405 120.500 0.062 0.000 2.490 124 R HA 0.578 4.918 4.340 0.000 0.000 0.278 124 R C 1.527 177.922 176.300 0.157 0.000 1.069 124 R CA 0.177 56.316 56.100 0.066 0.000 1.080 124 R CB 0.839 31.111 30.300 -0.047 0.000 1.030 124 R HN 0.189 nan 8.270 nan 0.000 0.491 125 S N 1.769 117.567 115.700 0.163 0.000 2.380 125 S HA -0.243 4.228 4.470 0.000 0.000 0.217 125 S C 1.956 176.701 174.600 0.242 0.000 1.036 125 S CA 1.709 60.047 58.200 0.230 0.000 1.050 125 S CB -0.312 63.077 63.200 0.315 0.000 1.016 125 S HN 0.794 nan 8.310 nan 0.000 0.419 126 A N 0.980 123.984 122.820 0.307 0.000 1.972 126 A HA 0.091 4.411 4.320 0.000 0.000 0.219 126 A C 2.216 179.962 177.584 0.271 0.000 1.169 126 A CA 1.738 53.983 52.037 0.346 0.000 0.635 126 A CB -1.137 18.165 19.000 0.504 0.000 0.810 126 A HN 0.556 nan 8.150 nan 0.000 0.446 127 G N -2.915 106.009 108.800 0.207 0.000 2.603 127 G HA2 0.035 3.995 3.960 0.000 0.000 0.214 127 G HA3 0.035 3.995 3.960 0.000 0.000 0.214 127 G C 1.221 176.360 174.900 0.398 0.000 1.140 127 G CA 0.816 46.082 45.100 0.277 0.000 0.800 127 G HN 0.621 nan 8.290 nan 0.000 0.533 128 W N 0.102 121.435 121.300 0.054 0.000 4.677 128 W HA 0.055 4.715 4.660 0.000 0.000 0.187 128 W C 1.482 177.963 176.519 -0.064 0.000 1.786 128 W CA 0.287 57.619 57.345 -0.021 0.000 2.308 128 W CB -0.385 29.035 29.460 -0.066 0.000 1.158 128 W HN 0.057 nan 8.180 nan 0.000 0.865 129 N N 1.845 120.630 118.700 0.143 0.000 2.049 129 N HA -0.259 4.482 4.740 0.000 0.000 0.198 129 N C 1.659 177.070 175.510 -0.165 0.000 1.030 129 N CA 2.865 55.909 53.050 -0.010 0.000 0.870 129 N CB -1.059 37.478 38.487 0.083 0.000 1.045 129 N HN 0.273 nan 8.380 nan 0.000 0.434 130 I N 1.211 121.723 120.570 -0.096 0.000 2.133 130 I HA -0.159 4.011 4.170 0.000 0.000 0.238 130 I C -0.645 175.361 176.117 -0.185 0.000 1.074 130 I CA 1.061 62.290 61.300 -0.119 0.000 1.342 130 I CB -1.310 36.706 38.000 0.025 0.000 1.053 130 I HN 0.163 nan 8.210 nan 0.000 0.404 131 P HA -0.168 nan 4.420 nan 0.000 0.216 131 P C 1.805 178.847 177.300 -0.430 0.000 1.153 131 P CA 1.705 64.536 63.100 -0.448 0.000 0.848 131 P CB -0.099 30.961 31.700 -1.065 0.000 0.787 132 I N -0.210 120.043 120.570 -0.527 0.000 2.439 132 I HA -0.054 4.116 4.170 0.000 0.000 0.251 132 I C 2.655 178.575 176.117 -0.328 0.000 1.139 132 I CA 1.486 62.461 61.300 -0.541 0.000 1.438 132 I CB -2.073 35.322 38.000 -1.009 0.000 1.085 132 I HN 0.009 nan 8.210 nan 0.000 0.427 133 G N 1.199 109.827 108.800 -0.288 0.000 2.404 133 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 133 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 133 G C 1.814 176.633 174.900 -0.134 0.000 1.174 133 G CA 0.275 45.255 45.100 -0.201 0.000 0.780 133 G HN 0.282 nan 8.290 nan 0.000 0.537 134 L N -0.079 121.054 121.223 -0.150 0.000 2.046 134 L HA -0.000 4.340 4.340 0.000 0.000 0.208 134 L C 2.783 179.600 176.870 -0.089 0.000 1.077 134 L CA 0.667 55.449 54.840 -0.095 0.000 0.747 134 L CB -0.332 41.681 42.059 -0.076 0.000 0.896 134 L HN 0.188 nan 8.230 nan 0.000 0.432 135 L N -2.168 118.961 121.223 -0.157 0.000 2.395 135 L HA -0.179 4.161 4.340 0.000 0.000 0.218 135 L C 2.355 179.048 176.870 -0.295 0.000 1.130 135 L CA 0.291 54.981 54.840 -0.249 0.000 0.826 135 L CB -0.607 41.212 42.059 -0.399 0.000 0.941 135 L HN 0.160 nan 8.230 nan 0.000 0.451 136 Y N 0.913 121.034 120.300 -0.298 0.000 2.100 136 Y HA -0.478 4.072 4.550 0.000 0.000 0.267 136 Y C 2.563 178.329 175.900 -0.223 0.000 1.250 136 Y CA 2.198 60.143 58.100 -0.260 0.000 1.105 136 Y CB -0.620 37.724 38.460 -0.193 0.000 0.924 136 Y HN 0.208 nan 8.280 nan 0.000 0.508 137 c N -0.146 118.332 118.600 -0.203 0.000 2.500 137 c HA -0.043 4.528 4.570 0.000 0.000 0.273 137 c C 2.101 176.051 174.090 -0.232 0.000 1.428 137 c CA 0.596 56.794 56.329 -0.219 0.000 1.766 137 c CB -1.034 41.449 42.510 -0.044 0.000 1.817 137 c HN 0.548 nan 8.230 nan 0.000 0.543 138 D N 0.823 121.061 120.400 -0.269 0.000 2.277 138 D HA 0.071 4.711 4.640 0.000 0.000 0.208 138 D C 0.851 176.973 176.300 -0.296 0.000 0.962 138 D CA 0.370 54.240 54.000 -0.217 0.000 0.865 138 D CB -0.097 40.568 40.800 -0.224 0.000 0.939 138 D HN 0.438 nan 8.370 nan 0.000 0.510 139 L N 2.367 123.282 121.223 -0.513 0.000 2.483 139 L HA 0.140 4.480 4.340 0.000 0.000 0.276 139 L C -1.882 174.855 176.870 -0.222 0.000 1.213 139 L CA -1.290 53.283 54.840 -0.445 0.000 0.843 139 L CB -0.143 41.588 42.059 -0.547 0.000 1.107 139 L HN -0.091 nan 8.230 nan 0.000 0.487 140 P HA 0.134 nan 4.420 nan 0.000 0.275 140 P C -0.937 176.312 177.300 -0.085 0.000 1.227 140 P CA -0.387 62.681 63.100 -0.054 0.000 0.781 140 P CB 0.834 32.535 31.700 0.001 0.000 0.906 141 E N 3.414 123.573 120.200 -0.069 0.000 2.343 141 E HA 0.267 4.617 4.350 0.000 0.000 0.269 141 E C -1.613 174.971 176.600 -0.027 0.000 1.047 141 E CA -1.646 54.719 56.400 -0.059 0.000 0.874 141 E CB -0.059 29.614 29.700 -0.045 0.000 1.033 141 E HN 0.461 nan 8.360 nan 0.000 0.409 142 P HA 0.124 nan 4.420 nan 0.000 0.281 142 P C -0.369 176.906 177.300 -0.041 0.000 1.252 142 P CA -0.177 62.913 63.100 -0.017 0.000 0.778 142 P CB 0.840 32.546 31.700 0.010 0.000 0.895 143 R N 1.452 121.907 120.500 -0.074 0.000 2.339 143 R HA 0.086 4.426 4.340 0.000 0.000 0.199 143 R C 0.338 176.633 176.300 -0.008 0.000 1.018 143 R CA 0.442 56.465 56.100 -0.129 0.000 1.036 143 R CB 0.062 30.153 30.300 -0.349 0.000 0.899 143 R HN 0.338 nan 8.270 nan 0.000 0.473 144 K N 1.236 121.651 120.400 0.025 0.000 2.443 144 K HA 0.313 4.633 4.320 0.000 0.000 0.252 144 K C -2.540 174.086 176.600 0.043 0.000 0.933 144 K CA -2.230 54.087 56.287 0.050 0.000 0.792 144 K CB 2.118 34.661 32.500 0.072 0.000 1.185 144 K HN -0.126 nan 8.250 nan 0.000 0.425 145 P HA 0.038 nan 4.420 nan 0.000 0.268 145 P C 0.885 178.165 177.300 -0.033 0.000 1.204 145 P CA -0.478 62.638 63.100 0.026 0.000 0.768 145 P CB 0.869 32.603 31.700 0.057 0.000 0.842 146 L N 3.573 124.805 121.223 0.014 0.000 2.042 146 L HA -0.203 4.138 4.340 0.000 0.000 0.210 146 L C 2.276 179.131 176.870 -0.025 0.000 1.076 146 L CA 1.935 56.798 54.840 0.038 0.000 0.749 146 L CB -0.845 41.305 42.059 0.152 0.000 0.893 146 L HN 0.406 nan 8.230 nan 0.000 0.432 147 E N -0.540 119.579 120.200 -0.135 0.000 2.118 147 E HA -0.310 4.040 4.350 0.000 0.000 0.195 147 E C 2.127 178.361 176.600 -0.610 0.000 0.992 147 E CA 1.494 57.706 56.400 -0.313 0.000 0.804 147 E CB -0.154 29.229 29.700 -0.529 0.000 0.741 147 E HN 0.522 nan 8.360 nan 0.000 0.458 148 K N 0.989 120.899 120.400 -0.817 0.000 2.026 148 K HA -0.115 4.205 4.320 0.000 0.000 0.208 148 K C 2.111 178.640 176.600 -0.118 0.000 1.048 148 K CA 1.260 57.274 56.287 -0.455 0.000 0.929 148 K CB -0.119 32.318 32.500 -0.106 0.000 0.713 148 K HN 0.065 nan 8.250 nan 0.000 0.439 149 A N 0.538 123.298 122.820 -0.100 0.000 1.972 149 A HA -0.070 4.250 4.320 0.000 0.000 0.219 149 A C 2.179 179.750 177.584 -0.023 0.000 1.169 149 A CA 1.519 53.520 52.037 -0.060 0.000 0.635 149 A CB -0.443 18.491 19.000 -0.111 0.000 0.810 149 A HN 0.189 nan 8.150 nan 0.000 0.446 150 V N -0.383 119.535 119.914 0.006 0.000 2.346 150 V HA -0.155 3.965 4.120 0.000 0.000 0.244 150 V C 3.027 179.272 176.094 0.253 0.000 1.037 150 V CA 1.622 63.998 62.300 0.127 0.000 1.029 150 V CB -1.154 30.778 31.823 0.181 0.000 0.663 150 V HN 0.580 nan 8.190 nan 0.000 0.454 151 A N 0.574 123.498 122.820 0.173 0.000 1.978 151 A HA -0.234 4.086 4.320 0.000 0.000 0.220 151 A C 1.870 179.563 177.584 0.183 0.000 1.170 151 A CA 2.193 54.353 52.037 0.206 0.000 0.636 151 A CB -0.611 18.502 19.000 0.187 0.000 0.810 151 A HN 0.593 nan 8.150 nan 0.000 0.448 152 N N -2.119 116.661 118.700 0.133 0.000 2.398 152 N HA 0.106 4.846 4.740 0.000 0.000 0.188 152 N C 0.832 176.403 175.510 0.101 0.000 1.122 152 N CA 0.439 53.549 53.050 0.100 0.000 0.866 152 N CB -0.149 38.380 38.487 0.069 0.000 0.970 152 N HN 0.598 nan 8.380 nan 0.000 0.462 153 F N -0.270 119.629 119.950 -0.085 0.000 2.419 153 F HA 0.349 4.876 4.527 0.000 0.000 0.283 153 F C 0.062 175.695 175.800 -0.279 0.000 1.044 153 F CA -0.131 57.724 58.000 -0.242 0.000 1.376 153 F CB 0.107 38.860 39.000 -0.411 0.000 1.131 153 F HN -0.288 nan 8.300 nan 0.000 0.585 154 F N 1.096 121.108 119.950 0.102 0.000 2.375 154 F HA 0.223 4.750 4.527 0.000 0.000 0.333 154 F C 1.855 177.653 175.800 -0.005 0.000 1.104 154 F CA 0.002 58.007 58.000 0.009 0.000 1.149 154 F CB 1.046 40.152 39.000 0.178 0.000 1.190 154 F HN -0.012 nan 8.300 nan 0.000 0.533 155 S N 0.468 116.256 115.700 0.146 0.000 2.371 155 S HA 0.256 4.726 4.470 0.000 0.000 0.224 155 S C 0.830 175.503 174.600 0.122 0.000 1.029 155 S CA 0.559 58.806 58.200 0.079 0.000 0.978 155 S CB -0.444 62.767 63.200 0.018 0.000 0.833 155 S HN 0.815 nan 8.310 nan 0.000 0.466 156 G N -0.643 108.243 108.800 0.145 0.000 2.690 156 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 156 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 156 G C -1.376 173.604 174.900 0.134 0.000 1.399 156 G CA -0.579 44.600 45.100 0.132 0.000 0.890 156 G HN 0.289 nan 8.290 nan 0.000 0.485 157 S N -1.649 114.139 115.700 0.147 0.000 2.596 157 S HA 0.578 5.048 4.470 0.000 0.000 0.270 157 S C -1.427 173.281 174.600 0.181 0.000 1.155 157 S CA -0.582 57.706 58.200 0.146 0.000 0.827 157 S CB 1.640 64.984 63.200 0.239 0.000 1.130 157 S HN 1.227 nan 8.310 nan 0.000 0.467 158 c N 2.499 121.227 118.600 0.213 0.000 2.335 158 c HA 0.823 5.394 4.570 0.000 0.000 0.318 158 c C -0.092 174.180 174.090 0.303 0.000 1.150 158 c CA -0.234 56.236 56.329 0.235 0.000 1.466 158 c CB -1.328 41.335 42.510 0.255 0.000 2.024 158 c HN 0.894 nan 8.230 nan 0.000 0.429 159 A N 7.981 130.947 122.820 0.243 0.000 2.508 159 A HA 0.676 4.996 4.320 0.000 0.000 0.336 159 A C -2.754 174.881 177.584 0.085 0.000 1.360 159 A CA -1.193 50.945 52.037 0.167 0.000 0.841 159 A CB 0.227 19.255 19.000 0.047 0.000 1.136 159 A HN 0.699 nan 8.150 nan 0.000 0.489 160 P HA 0.228 nan 4.420 nan 0.000 0.267 160 P C 0.451 177.783 177.300 0.053 0.000 1.200 160 P CA 0.304 63.497 63.100 0.155 0.000 0.772 160 P CB 0.275 32.192 31.700 0.362 0.000 0.855 161 c N 0.115 118.733 118.600 0.030 0.000 4.933 161 c HA -0.120 4.450 4.570 0.000 0.000 0.249 161 c C 1.173 175.212 174.090 -0.085 0.000 1.406 161 c CA 0.129 56.442 56.329 -0.027 0.000 1.505 161 c CB -2.761 39.730 42.510 -0.030 0.000 1.870 161 c HN 0.802 nan 8.230 nan 0.000 0.651 162 A N 0.630 123.396 122.820 -0.090 0.000 2.366 162 A HA 0.483 4.803 4.320 0.000 0.000 0.249 162 A C 0.299 177.899 177.584 0.026 0.000 1.084 162 A CA 0.749 52.731 52.037 -0.091 0.000 0.794 162 A CB 0.183 19.142 19.000 -0.068 0.000 1.034 162 A HN 0.491 nan 8.150 nan 0.000 0.491 163 D N 1.471 121.939 120.400 0.114 0.000 2.470 163 D HA 0.292 4.932 4.640 0.000 0.000 0.226 163 D C 1.275 177.687 176.300 0.186 0.000 1.196 163 D CA 0.646 54.740 54.000 0.157 0.000 0.979 163 D CB 0.126 41.080 40.800 0.256 0.000 1.059 163 D HN 0.482 nan 8.370 nan 0.000 0.515 164 G N 2.214 111.069 108.800 0.092 0.000 2.572 164 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 164 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 164 G C 1.377 176.281 174.900 0.006 0.000 1.133 164 G CA 0.459 45.606 45.100 0.078 0.000 0.791 164 G HN 0.465 nan 8.290 nan 0.000 0.538 165 T N 0.675 115.202 114.554 -0.044 0.000 2.896 165 T HA -0.024 4.326 4.350 0.000 0.000 0.263 165 T C 1.707 176.296 174.700 -0.184 0.000 1.050 165 T CA 1.205 63.254 62.100 -0.086 0.000 1.140 165 T CB -0.026 68.796 68.868 -0.076 0.000 0.877 165 T HN 0.164 nan 8.240 nan 0.000 0.457 166 D N 0.051 120.239 120.400 -0.353 0.000 2.301 166 D HA 0.116 4.756 4.640 0.000 0.000 0.206 166 D C -0.256 175.445 176.300 -0.998 0.000 0.979 166 D CA 0.562 54.112 54.000 -0.749 0.000 0.874 166 D CB 0.235 40.369 40.800 -1.111 0.000 0.968 166 D HN 0.386 nan 8.370 nan 0.000 0.510 167 F N 0.844 120.817 119.950 0.039 0.000 2.622 167 F HA 0.271 4.799 4.527 0.000 0.000 0.338 167 F C -1.713 174.123 175.800 0.060 0.000 1.334 167 F CA -2.077 55.957 58.000 0.056 0.000 1.179 167 F CB 1.402 40.446 39.000 0.072 0.000 1.471 167 F HN -0.228 nan 8.300 nan 0.000 0.576 168 P HA -0.256 nan 4.420 nan 0.000 0.217 168 P C 0.897 178.275 177.300 0.131 0.000 1.148 168 P CA 1.695 64.857 63.100 0.102 0.000 0.834 168 P CB 0.397 32.133 31.700 0.059 0.000 0.783 169 Q N -0.158 119.740 119.800 0.162 0.000 2.226 169 Q HA -0.066 4.275 4.340 0.000 0.000 0.204 169 Q C 2.369 178.479 176.000 0.183 0.000 0.975 169 Q CA 1.048 56.948 55.803 0.161 0.000 0.866 169 Q CB -1.049 27.792 28.738 0.172 0.000 0.915 169 Q HN 0.311 nan 8.270 nan 0.000 0.440 170 L N -0.907 120.442 121.223 0.209 0.000 2.362 170 L HA -0.094 4.247 4.340 0.000 0.000 0.219 170 L C 0.857 177.832 176.870 0.175 0.000 1.134 170 L CA 0.318 55.285 54.840 0.211 0.000 0.807 170 L CB -0.021 42.163 42.059 0.209 0.000 0.927 170 L HN 0.331 nan 8.230 nan 0.000 0.447 171 c N -1.356 117.331 118.600 0.145 0.000 2.760 171 c HA 0.101 4.672 4.570 0.000 0.000 0.293 171 c C 2.185 176.341 174.090 0.109 0.000 1.383 171 c CA -0.687 55.715 56.329 0.120 0.000 1.771 171 c CB -0.564 42.000 42.510 0.090 0.000 2.353 171 c HN 0.487 nan 8.230 nan 0.000 0.578 172 Q N 1.236 121.107 119.800 0.119 0.000 2.096 172 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 172 Q C 1.739 177.800 176.000 0.103 0.000 0.982 172 Q CA 1.525 57.388 55.803 0.100 0.000 0.850 172 Q CB 0.035 28.833 28.738 0.099 0.000 0.901 172 Q HN 0.719 nan 8.270 nan 0.000 0.422 173 L N -0.391 120.913 121.223 0.135 0.000 2.558 173 L HA 0.116 4.456 4.340 0.000 0.000 0.225 173 L C 0.785 177.793 176.870 0.231 0.000 1.128 173 L CA -0.114 54.838 54.840 0.187 0.000 0.868 173 L CB 0.196 42.367 42.059 0.187 0.000 1.006 173 L HN 0.363 nan 8.230 nan 0.000 0.454 174 c N -2.777 115.915 118.600 0.152 0.000 3.430 174 c HA 0.423 4.994 4.570 0.000 0.000 0.268 174 c C -2.728 171.391 174.090 0.047 0.000 1.101 174 c CA -2.116 54.257 56.329 0.074 0.000 1.286 174 c CB -0.483 42.108 42.510 0.136 0.000 1.795 174 c HN -0.057 nan 8.230 nan 0.000 0.569 175 P HA 0.233 nan 4.420 nan 0.000 0.257 175 P C 1.332 178.638 177.300 0.011 0.000 1.153 175 P CA 2.996 66.108 63.100 0.020 0.000 0.762 175 P CB 0.010 31.712 31.700 0.003 0.000 0.743 176 G N 2.676 111.489 108.800 0.021 0.000 2.279 176 G HA2 -0.303 3.657 3.960 0.000 0.000 0.223 176 G HA3 -0.303 3.657 3.960 0.000 0.000 0.223 176 G C 0.470 175.381 174.900 0.019 0.000 1.015 176 G CA -0.216 44.890 45.100 0.011 0.000 0.621 176 G HN 0.647 nan 8.290 nan 0.000 0.506 177 c N 1.126 119.749 118.600 0.039 0.000 4.300 177 c HA 0.018 4.588 4.570 0.000 0.000 0.304 177 c C 1.749 175.858 174.090 0.031 0.000 1.367 177 c CA 0.412 56.774 56.329 0.056 0.000 2.032 177 c CB -2.086 40.456 42.510 0.053 0.000 1.285 177 c HN 2.046 nan 8.230 nan 0.000 0.737 178 G N -0.021 108.782 108.800 0.005 0.000 2.254 178 G HA2 0.243 4.203 3.960 0.000 0.000 0.253 178 G HA3 0.243 4.203 3.960 0.000 0.000 0.253 178 G C 0.611 175.452 174.900 -0.099 0.000 1.246 178 G CA 0.435 45.501 45.100 -0.057 0.000 0.946 178 G HN 0.997 nan 8.290 nan 0.000 0.474 179 c N 4.003 122.525 118.600 -0.131 0.000 2.694 179 c HA 0.579 5.149 4.570 0.000 0.000 0.455 179 c C 1.140 174.874 174.090 -0.594 0.000 1.293 179 c CA 0.005 56.238 56.329 -0.161 0.000 1.614 179 c CB -2.917 39.572 42.510 -0.036 0.000 2.015 179 c HN 0.883 nan 8.230 nan 0.000 0.608 180 S N -1.612 113.441 115.700 -1.078 0.000 2.615 180 S HA 0.320 4.790 4.470 0.000 0.000 0.269 180 S C 0.674 174.559 174.600 -1.192 0.000 1.161 180 S CA 0.304 57.740 58.200 -1.273 0.000 0.817 180 S CB 0.846 63.745 63.200 -0.503 0.000 1.131 180 S HN 0.456 nan 8.310 nan 0.000 0.467 181 T N -0.281 113.900 114.554 -0.621 0.000 2.977 181 T HA -0.008 4.343 4.350 0.000 0.000 0.271 181 T C 1.705 176.368 174.700 -0.062 0.000 1.105 181 T CA 1.180 63.239 62.100 -0.069 0.000 1.116 181 T CB -0.781 68.133 68.868 0.076 0.000 0.878 181 T HN 0.513 nan 8.240 nan 0.000 0.509 182 L N 1.003 122.139 121.223 -0.144 0.000 2.127 182 L HA 0.002 4.342 4.340 0.000 0.000 0.211 182 L C 1.411 178.235 176.870 -0.075 0.000 1.089 182 L CA 0.719 55.503 54.840 -0.094 0.000 0.757 182 L CB -0.544 41.448 42.059 -0.111 0.000 0.899 182 L HN 0.317 nan 8.230 nan 0.000 0.434 183 N N 0.648 119.294 118.700 -0.090 0.000 2.420 183 N HA -0.049 4.691 4.740 0.000 0.000 0.262 183 N C 0.940 176.483 175.510 0.055 0.000 1.144 183 N CA 0.037 53.070 53.050 -0.029 0.000 0.952 183 N CB 1.142 39.637 38.487 0.012 0.000 1.081 183 N HN 0.257 nan 8.380 nan 0.000 0.480 184 Q N 2.955 122.737 119.800 -0.030 0.000 2.364 184 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 184 Q C -0.088 176.086 176.000 0.291 0.000 0.977 184 Q CA 1.422 57.249 55.803 0.040 0.000 0.885 184 Q CB -0.194 28.480 28.738 -0.107 0.000 0.941 184 Q HN 0.560 nan 8.270 nan 0.000 0.464 185 Y N -0.345 120.027 120.300 0.119 0.000 2.625 185 Y HA 0.312 4.862 4.550 0.000 0.000 0.285 185 Y C -0.366 175.631 175.900 0.162 0.000 1.168 185 Y CA -2.075 56.092 58.100 0.113 0.000 1.250 185 Y CB -0.343 38.165 38.460 0.080 0.000 1.130 185 Y HN 0.115 nan 8.280 nan 0.000 0.526 186 F N 0.818 120.870 119.950 0.169 0.000 2.385 186 F HA 0.601 5.128 4.527 0.000 0.000 0.336 186 F C 0.899 176.739 175.800 0.067 0.000 1.100 186 F CA 0.458 58.513 58.000 0.092 0.000 1.116 186 F CB 0.645 39.677 39.000 0.053 0.000 1.166 186 F HN 0.286 nan 8.300 nan 0.000 0.511 187 G N 4.454 112.787 108.800 -0.778 0.000 2.782 187 G HA2 -0.338 3.622 3.960 0.000 0.000 0.228 187 G HA3 -0.338 3.622 3.960 0.000 0.000 0.228 187 G C -0.174 174.574 174.900 -0.254 0.000 1.372 187 G CA 0.043 44.769 45.100 -0.624 0.000 0.862 187 G HN 0.747 nan 8.290 nan 0.000 0.547 188 Y N 1.221 121.432 120.300 -0.148 0.000 2.114 188 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 188 Y C 3.450 179.340 175.900 -0.017 0.000 1.143 188 Y CA 2.915 60.965 58.100 -0.083 0.000 1.135 188 Y CB -0.777 37.610 38.460 -0.122 0.000 0.980 188 Y HN 0.849 nan 8.280 nan 0.000 0.499 189 S N -0.794 115.005 115.700 0.166 0.000 2.382 189 S HA -0.149 4.321 4.470 0.000 0.000 0.228 189 S C 2.375 177.079 174.600 0.174 0.000 1.027 189 S CA 1.159 59.446 58.200 0.144 0.000 0.991 189 S CB -1.297 61.964 63.200 0.102 0.000 0.823 189 S HN 0.451 nan 8.310 nan 0.000 0.469 190 G N 1.567 110.459 108.800 0.153 0.000 2.404 190 G HA2 0.099 4.059 3.960 0.000 0.000 0.215 190 G HA3 0.099 4.059 3.960 0.000 0.000 0.215 190 G C 1.719 176.684 174.900 0.109 0.000 1.174 190 G CA 0.807 46.027 45.100 0.200 0.000 0.780 190 G HN 0.792 nan 8.290 nan 0.000 0.537 191 A N 0.293 123.151 122.820 0.063 0.000 1.940 191 A HA 0.016 4.336 4.320 0.000 0.000 0.219 191 A C 2.180 179.711 177.584 -0.088 0.000 1.176 191 A CA 1.650 53.679 52.037 -0.013 0.000 0.631 191 A CB -0.549 18.474 19.000 0.038 0.000 0.814 191 A HN 0.396 nan 8.150 nan 0.000 0.446 192 F N 0.494 120.390 119.950 -0.090 0.000 2.146 192 F HA -0.079 4.448 4.527 0.000 0.000 0.298 192 F C 2.169 177.886 175.800 -0.140 0.000 1.096 192 F CA 2.044 59.968 58.000 -0.126 0.000 1.275 192 F CB -0.183 38.739 39.000 -0.131 0.000 1.008 192 F HN 0.207 nan 8.300 nan 0.000 0.480 193 K N -0.290 120.029 120.400 -0.135 0.000 2.063 193 K HA -0.261 4.059 4.320 0.000 0.000 0.208 193 K C 2.458 178.789 176.600 -0.449 0.000 1.048 193 K CA 1.603 57.796 56.287 -0.157 0.000 0.928 193 K CB -0.869 31.693 32.500 0.103 0.000 0.713 193 K HN 0.478 nan 8.250 nan 0.000 0.442 194 c N 0.873 118.998 118.600 -0.792 0.000 2.403 194 c HA -0.143 4.428 4.570 0.000 0.000 0.277 194 c C 2.466 176.193 174.090 -0.605 0.000 1.248 194 c CA 1.075 56.674 56.329 -1.216 0.000 1.762 194 c CB -0.921 41.001 42.510 -0.981 0.000 2.014 194 c HN 0.649 nan 8.230 nan 0.000 0.486 195 L N 1.278 122.193 121.223 -0.513 0.000 2.084 195 L HA 0.093 4.433 4.340 0.000 0.000 0.202 195 L C 2.573 179.246 176.870 -0.327 0.000 1.074 195 L CA 2.267 56.870 54.840 -0.396 0.000 0.757 195 L CB -1.191 40.608 42.059 -0.434 0.000 0.918 195 L HN 0.344 nan 8.230 nan 0.000 0.444 196 K N -0.496 119.616 120.400 -0.480 0.000 2.074 196 K HA -0.241 4.079 4.320 0.000 0.000 0.209 196 K C 1.537 178.077 176.600 -0.100 0.000 1.048 196 K CA 2.065 58.215 56.287 -0.228 0.000 0.926 196 K CB -0.229 32.122 32.500 -0.249 0.000 0.713 196 K HN 0.376 nan 8.250 nan 0.000 0.444 197 D N -1.023 119.308 120.400 -0.115 0.000 2.310 197 D HA -0.038 4.602 4.640 0.000 0.000 0.212 197 D C 1.124 177.403 176.300 -0.034 0.000 0.965 197 D CA 1.326 55.309 54.000 -0.028 0.000 0.879 197 D CB 0.161 40.989 40.800 0.045 0.000 0.921 197 D HN 0.598 nan 8.370 nan 0.000 0.510 198 G N -0.264 108.486 108.800 -0.083 0.000 2.175 198 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 198 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 198 G C 1.256 176.124 174.900 -0.054 0.000 0.982 198 G CA 0.697 45.758 45.100 -0.066 0.000 0.641 198 G HN 0.501 nan 8.290 nan 0.000 0.527 199 A N -0.226 122.555 122.820 -0.065 0.000 1.902 199 A HA 0.518 4.838 4.320 0.000 0.000 0.217 199 A C 1.789 179.337 177.584 -0.060 0.000 1.181 199 A CA 2.392 54.414 52.037 -0.024 0.000 0.623 199 A CB -0.273 18.754 19.000 0.046 0.000 0.818 199 A HN 1.923 nan 8.150 nan 0.000 0.443 200 G N -2.374 106.348 108.800 -0.129 0.000 2.685 200 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 200 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 200 G C -0.515 174.321 174.900 -0.105 0.000 1.277 200 G CA 0.035 45.060 45.100 -0.124 0.000 0.986 200 G HN 0.035 nan 8.290 nan 0.000 0.487 201 D N -1.373 118.979 120.400 -0.079 0.000 2.366 201 D HA 0.103 4.743 4.640 0.000 0.000 0.205 201 D C 0.242 176.588 176.300 0.077 0.000 1.022 201 D CA 0.620 54.637 54.000 0.029 0.000 0.868 201 D CB 1.681 42.480 40.800 -0.002 0.000 0.953 201 D HN 0.130 nan 8.370 nan 0.000 0.514 202 V N 0.214 120.060 119.914 -0.114 0.000 2.932 202 V HA 0.655 4.775 4.120 0.000 0.000 0.307 202 V C -1.814 173.969 176.094 -0.517 0.000 1.147 202 V CA -0.757 61.378 62.300 -0.275 0.000 0.951 202 V CB 2.025 33.653 31.823 -0.324 0.000 1.031 202 V HN 0.044 nan 8.190 nan 0.000 0.426 203 A N 5.846 128.377 122.820 -0.482 0.000 2.331 203 A HA 0.885 5.205 4.320 0.000 0.000 0.320 203 A C -1.309 176.044 177.584 -0.385 0.000 1.138 203 A CA -0.367 51.433 52.037 -0.396 0.000 0.790 203 A CB 0.891 19.770 19.000 -0.201 0.000 1.206 203 A HN 0.750 nan 8.150 nan 0.000 0.470 204 F N 2.913 122.843 119.950 -0.033 0.000 2.334 204 F HA 0.502 5.029 4.527 0.000 0.000 0.367 204 F C 0.717 176.601 175.800 0.139 0.000 1.115 204 F CA -0.196 57.841 58.000 0.062 0.000 1.116 204 F CB 1.381 40.413 39.000 0.053 0.000 1.230 204 F HN 0.555 nan 8.300 nan 0.000 0.484 205 V N 0.150 120.271 119.914 0.345 0.000 3.554 205 V HA 0.705 4.825 4.120 0.000 0.000 0.309 205 V C -0.920 175.375 176.094 0.335 0.000 1.435 205 V CA -1.342 61.209 62.300 0.418 0.000 0.978 205 V CB 1.731 33.742 31.823 0.314 0.000 1.144 205 V HN 0.483 nan 8.190 nan 0.000 0.479 206 K N -0.536 119.882 120.400 0.031 0.000 2.238 206 K HA 0.524 4.844 4.320 0.000 0.000 0.239 206 K C 1.169 177.689 176.600 -0.133 0.000 0.987 206 K CA -0.028 56.224 56.287 -0.058 0.000 0.857 206 K CB 0.923 33.148 32.500 -0.459 0.000 1.154 206 K HN 0.880 nan 8.250 nan 0.000 0.439 207 H N 0.147 119.153 119.070 -0.108 0.000 2.426 207 H HA -0.157 4.399 4.556 0.000 0.000 0.298 207 H C 1.079 176.263 175.328 -0.240 0.000 1.107 207 H CA 2.238 58.134 56.048 -0.252 0.000 1.298 207 H CB -0.501 28.840 29.762 -0.702 0.000 1.377 207 H HN 0.671 nan 8.280 nan 0.000 0.519 208 S N 0.222 115.394 115.700 -0.880 0.000 2.446 208 S HA -0.072 4.398 4.470 0.000 0.000 0.225 208 S C 1.992 176.370 174.600 -0.369 0.000 1.016 208 S CA 0.755 58.655 58.200 -0.501 0.000 0.943 208 S CB -0.602 62.219 63.200 -0.632 0.000 0.786 208 S HN 0.442 nan 8.310 nan 0.000 0.508 209 T N 3.194 117.460 114.554 -0.480 0.000 2.649 209 T HA -0.176 4.174 4.350 0.000 0.000 0.268 209 T C 1.552 175.891 174.700 -0.600 0.000 1.036 209 T CA 1.891 63.715 62.100 -0.459 0.000 1.157 209 T CB -0.623 68.035 68.868 -0.350 0.000 0.861 209 T HN 0.496 nan 8.240 nan 0.000 0.445 210 I N -0.171 119.950 120.570 -0.749 0.000 2.315 210 I HA -0.136 4.034 4.170 0.000 0.000 0.248 210 I C 1.769 177.366 176.117 -0.866 0.000 1.117 210 I CA 1.437 62.065 61.300 -1.119 0.000 1.404 210 I CB -0.105 37.271 38.000 -1.040 0.000 1.071 210 I HN 0.133 nan 8.210 nan 0.000 0.419 211 F N 1.257 120.997 119.950 -0.351 0.000 2.186 211 F HA -0.145 4.382 4.527 0.000 0.000 0.299 211 F C 2.374 178.031 175.800 -0.239 0.000 1.090 211 F CA 1.247 59.105 58.000 -0.236 0.000 1.307 211 F CB -0.689 38.215 39.000 -0.159 0.000 1.019 211 F HN 0.097 nan 8.300 nan 0.000 0.489 212 E N -0.449 119.658 120.200 -0.155 0.000 2.418 212 E HA -0.091 4.259 4.350 0.000 0.000 0.197 212 E C 1.474 177.964 176.600 -0.183 0.000 1.026 212 E CA 0.531 56.840 56.400 -0.152 0.000 0.862 212 E CB -0.111 29.482 29.700 -0.178 0.000 0.799 212 E HN 0.421 nan 8.360 nan 0.000 0.518 213 N N -0.423 118.088 118.700 -0.315 0.000 2.332 213 N HA 0.117 4.857 4.740 0.000 0.000 0.190 213 N C -0.207 175.171 175.510 -0.221 0.000 1.117 213 N CA 0.223 53.104 53.050 -0.281 0.000 0.883 213 N CB 1.175 39.406 38.487 -0.426 0.000 1.089 213 N HN 0.050 nan 8.380 nan 0.000 0.480 214 L N 1.154 122.209 121.223 -0.281 0.000 2.345 214 L HA 0.421 4.761 4.340 0.000 0.000 0.274 214 L C 0.872 177.703 176.870 -0.065 0.000 0.999 214 L CA -0.329 54.422 54.840 -0.148 0.000 0.849 214 L CB 1.885 43.833 42.059 -0.186 0.000 1.220 214 L HN -0.066 nan 8.230 nan 0.000 0.422 215 A N 3.101 125.913 122.820 -0.013 0.000 1.968 215 A HA 0.031 4.351 4.320 0.000 0.000 0.217 215 A C 0.742 178.350 177.584 0.040 0.000 1.169 215 A CA 0.835 52.883 52.037 0.018 0.000 0.638 215 A CB -0.133 18.876 19.000 0.014 0.000 0.812 215 A HN 0.691 nan 8.150 nan 0.000 0.446 216 N N 0.305 119.030 118.700 0.041 0.000 2.425 216 N HA 0.152 4.892 4.740 0.000 0.000 0.268 216 N C 0.390 175.941 175.510 0.069 0.000 0.991 216 N CA -0.452 52.630 53.050 0.053 0.000 0.931 216 N CB 1.607 40.122 38.487 0.046 0.000 1.130 216 N HN 0.042 nan 8.380 nan 0.000 0.493 217 K N 2.338 122.786 120.400 0.080 0.000 2.059 217 K HA -0.193 4.127 4.320 0.000 0.000 0.212 217 K C 1.583 178.236 176.600 0.087 0.000 1.050 217 K CA 1.384 57.729 56.287 0.097 0.000 0.927 217 K CB -0.372 32.180 32.500 0.086 0.000 0.714 217 K HN 0.684 nan 8.250 nan 0.000 0.447 218 A N 1.716 124.577 122.820 0.070 0.000 1.927 218 A HA -0.231 4.089 4.320 0.000 0.000 0.220 218 A C 1.781 179.415 177.584 0.082 0.000 1.185 218 A CA 2.342 54.416 52.037 0.063 0.000 0.639 218 A CB -0.487 18.542 19.000 0.049 0.000 0.820 218 A HN 0.362 nan 8.150 nan 0.000 0.451 219 D N -0.940 119.521 120.400 0.102 0.000 2.162 219 D HA -0.057 4.583 4.640 0.000 0.000 0.203 219 D C 2.157 178.610 176.300 0.255 0.000 0.967 219 D CA 0.868 54.964 54.000 0.160 0.000 0.840 219 D CB -0.368 40.526 40.800 0.157 0.000 0.972 219 D HN 0.467 nan 8.370 nan 0.000 0.482 220 R N 0.675 121.275 120.500 0.166 0.000 2.148 220 R HA -0.058 4.282 4.340 0.000 0.000 0.227 220 R C 1.104 177.530 176.300 0.209 0.000 1.103 220 R CA 0.705 56.897 56.100 0.153 0.000 0.983 220 R CB 0.003 30.310 30.300 0.011 0.000 0.874 220 R HN 0.119 nan 8.270 nan 0.000 0.451 221 D N 0.649 121.137 120.400 0.147 0.000 2.350 221 D HA -0.101 4.539 4.640 0.000 0.000 0.216 221 D C 1.380 177.726 176.300 0.076 0.000 0.968 221 D CA 0.867 54.928 54.000 0.101 0.000 0.894 221 D CB 0.114 40.953 40.800 0.066 0.000 0.909 221 D HN 0.092 nan 8.370 nan 0.000 0.520 222 Q N -0.498 119.358 119.800 0.093 0.000 2.403 222 Q HA 0.051 4.392 4.340 0.000 0.000 0.203 222 Q C -0.285 175.532 176.000 -0.305 0.000 0.932 222 Q CA 0.194 55.932 55.803 -0.109 0.000 0.945 222 Q CB 0.131 28.753 28.738 -0.195 0.000 1.045 222 Q HN 0.394 nan 8.270 nan 0.000 0.511 223 Y N -0.662 119.637 120.300 -0.003 0.000 2.633 223 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 223 Y C 0.374 176.261 175.900 -0.022 0.000 1.045 223 Y CA -1.057 57.037 58.100 -0.011 0.000 1.098 223 Y CB 1.670 40.148 38.460 0.029 0.000 1.296 223 Y HN -0.170 nan 8.280 nan 0.000 0.494 224 E N 0.445 120.728 120.200 0.138 0.000 2.454 224 E HA 0.598 4.948 4.350 0.000 0.000 0.279 224 E C -1.841 174.790 176.600 0.050 0.000 1.029 224 E CA -1.012 55.422 56.400 0.058 0.000 0.831 224 E CB 2.747 32.438 29.700 -0.015 0.000 1.405 224 E HN 0.347 nan 8.360 nan 0.000 0.463 225 L N 1.372 122.618 121.223 0.038 0.000 2.334 225 L HA 0.495 4.836 4.340 0.000 0.000 0.276 225 L C -0.694 176.186 176.870 0.016 0.000 1.014 225 L CA -0.886 53.985 54.840 0.051 0.000 0.815 225 L CB 1.094 43.209 42.059 0.094 0.000 1.268 225 L HN 0.262 nan 8.230 nan 0.000 0.428 226 L N 2.076 123.315 121.223 0.027 0.000 2.265 226 L HA 0.366 4.706 4.340 0.000 0.000 0.288 226 L C -0.456 176.444 176.870 0.050 0.000 1.058 226 L CA -0.433 54.419 54.840 0.020 0.000 0.809 226 L CB 1.208 43.299 42.059 0.054 0.000 1.179 226 L HN 0.663 nan 8.230 nan 0.000 0.429 227 c N 3.316 121.928 118.600 0.021 0.000 2.398 227 c HA 0.212 4.782 4.570 0.000 0.000 0.364 227 c C 2.043 176.144 174.090 0.019 0.000 1.219 227 c CA -0.747 55.585 56.329 0.004 0.000 2.312 227 c CB 1.072 43.570 42.510 -0.021 0.000 2.428 227 c HN 0.826 nan 8.230 nan 0.000 0.564 228 L N 1.701 122.926 121.223 0.003 0.000 2.265 228 L HA -0.114 4.226 4.340 0.000 0.000 0.215 228 L C 1.929 178.818 176.870 0.032 0.000 1.117 228 L CA 1.484 56.340 54.840 0.027 0.000 0.782 228 L CB -0.373 41.694 42.059 0.014 0.000 0.914 228 L HN 0.838 nan 8.230 nan 0.000 0.441 229 D N -1.321 119.088 120.400 0.014 0.000 2.325 229 D HA -0.116 4.524 4.640 0.000 0.000 0.234 229 D C 0.053 176.363 176.300 0.017 0.000 1.122 229 D CA -0.078 53.931 54.000 0.015 0.000 0.850 229 D CB -0.492 40.309 40.800 0.002 0.000 0.921 229 D HN 0.171 nan 8.370 nan 0.000 0.513 230 N N 0.287 119.004 118.700 0.028 0.000 2.756 230 N HA -0.143 4.597 4.740 0.000 0.000 0.248 230 N C -0.561 174.957 175.510 0.014 0.000 1.062 230 N CA 1.401 54.470 53.050 0.033 0.000 0.696 230 N CB -2.039 36.472 38.487 0.041 0.000 0.946 230 N HN 0.683 nan 8.380 nan 0.000 0.548 231 T N -3.119 111.436 114.554 0.001 0.000 2.838 231 T HA 0.761 5.111 4.350 0.000 0.000 0.292 231 T C -0.028 174.658 174.700 -0.025 0.000 1.113 231 T CA -0.980 61.111 62.100 -0.014 0.000 1.008 231 T CB 2.747 71.605 68.868 -0.015 0.000 1.259 231 T HN 0.196 nan 8.240 nan 0.000 0.520 232 R N 0.006 120.485 120.500 -0.036 0.000 2.854 232 R HA 0.791 5.131 4.340 0.000 0.000 0.271 232 R C -0.673 175.611 176.300 -0.027 0.000 0.996 232 R CA -1.088 54.987 56.100 -0.042 0.000 0.961 232 R CB 2.025 32.281 30.300 -0.074 0.000 1.182 232 R HN 0.593 nan 8.270 nan 0.000 0.479 233 K N 0.829 121.220 120.400 -0.014 0.000 2.533 233 K HA 0.418 4.738 4.320 0.000 0.000 0.272 233 K C -2.802 173.807 176.600 0.015 0.000 0.985 233 K CA -2.060 54.223 56.287 -0.007 0.000 0.876 233 K CB 2.304 34.796 32.500 -0.014 0.000 1.452 233 K HN 0.263 nan 8.250 nan 0.000 0.439 234 P HA -0.066 nan 4.420 nan 0.000 0.269 234 P C 0.985 178.338 177.300 0.088 0.000 1.215 234 P CA -0.333 62.799 63.100 0.052 0.000 0.780 234 P CB 0.521 32.249 31.700 0.046 0.000 0.898 235 V N -0.351 119.633 119.914 0.116 0.000 2.688 235 V HA -0.221 3.899 4.120 0.000 0.000 0.256 235 V C 1.159 177.478 176.094 0.375 0.000 1.084 235 V CA 2.248 64.638 62.300 0.150 0.000 1.103 235 V CB -1.423 30.368 31.823 -0.053 0.000 0.688 235 V HN 0.521 nan 8.190 nan 0.000 0.480 236 D N 0.095 120.707 120.400 0.353 0.000 2.340 236 D HA -0.047 4.593 4.640 0.000 0.000 0.220 236 D C 1.341 177.541 176.300 -0.168 0.000 1.039 236 D CA 0.456 54.645 54.000 0.316 0.000 0.866 236 D CB -0.314 40.627 40.800 0.236 0.000 0.913 236 D HN 0.679 nan 8.370 nan 0.000 0.523 237 E N -0.057 120.058 120.200 -0.141 0.000 2.496 237 E HA 0.032 4.382 4.350 0.000 0.000 0.202 237 E C 0.516 176.947 176.600 -0.281 0.000 1.021 237 E CA -0.411 55.831 56.400 -0.263 0.000 1.015 237 E CB -0.066 29.564 29.700 -0.117 0.000 1.102 237 E HN 0.410 nan 8.360 nan 0.000 0.452 238 Y N 0.442 120.781 120.300 0.064 0.000 2.283 238 Y HA -0.218 4.332 4.550 0.000 0.000 0.285 238 Y C 1.655 177.476 175.900 -0.132 0.000 1.176 238 Y CA 0.757 58.878 58.100 0.035 0.000 1.229 238 Y CB -0.638 37.916 38.460 0.156 0.000 0.975 238 Y HN -0.118 nan 8.280 nan 0.000 0.537 239 K N 0.127 120.308 120.400 -0.365 0.000 2.147 239 K HA -0.131 4.189 4.320 0.000 0.000 0.205 239 K C 0.548 177.046 176.600 -0.170 0.000 1.049 239 K CA 1.517 57.575 56.287 -0.381 0.000 0.936 239 K CB -0.154 32.188 32.500 -0.265 0.000 0.722 239 K HN 0.445 nan 8.250 nan 0.000 0.446 240 D N -0.825 119.480 120.400 -0.159 0.000 2.368 240 D HA 0.042 4.683 4.640 0.000 0.000 0.218 240 D C -0.348 175.869 176.300 -0.138 0.000 1.112 240 D CA 0.209 54.127 54.000 -0.137 0.000 0.834 240 D CB 0.430 41.163 40.800 -0.111 0.000 0.953 240 D HN 0.051 nan 8.370 nan 0.000 0.505 241 c N 2.670 121.201 118.600 -0.114 0.000 3.166 241 c HA 0.164 4.734 4.570 0.000 0.000 0.277 241 c C -0.884 173.224 174.090 0.029 0.000 0.984 241 c CA -0.503 55.782 56.329 -0.074 0.000 1.142 241 c CB -0.971 41.530 42.510 -0.015 0.000 1.721 241 c HN 0.450 nan 8.230 nan 0.000 0.628 242 H N 1.141 120.193 119.070 -0.030 0.000 2.949 242 H HA 0.504 5.060 4.556 0.000 0.000 0.356 242 H C -0.047 175.315 175.328 0.057 0.000 1.212 242 H CA -0.844 55.231 56.048 0.044 0.000 1.136 242 H CB 0.916 30.690 29.762 0.020 0.000 1.869 242 H HN 0.297 nan 8.280 nan 0.000 0.556 243 L N -0.113 121.259 121.223 0.248 0.000 2.249 243 L HA 0.395 4.735 4.340 0.000 0.000 0.207 243 L C 0.906 177.869 176.870 0.154 0.000 1.090 243 L CA 1.014 55.941 54.840 0.145 0.000 0.802 243 L CB -0.024 42.135 42.059 0.168 0.000 0.947 243 L HN 0.767 nan 8.230 nan 0.000 0.453 244 A N 0.018 123.049 122.820 0.352 0.000 2.567 244 A HA 0.475 4.795 4.320 0.000 0.000 0.291 244 A C -1.535 176.227 177.584 0.298 0.000 1.048 244 A CA -0.635 51.580 52.037 0.297 0.000 0.661 244 A CB 1.051 20.156 19.000 0.174 0.000 1.288 244 A HN 0.123 nan 8.150 nan 0.000 0.424 245 Q N 0.734 120.617 119.800 0.138 0.000 2.274 245 Q HA 0.753 5.093 4.340 0.000 0.000 0.260 245 Q C -1.535 174.403 176.000 -0.103 0.000 0.974 245 Q CA -0.785 54.956 55.803 -0.104 0.000 0.876 245 Q CB 1.958 30.539 28.738 -0.263 0.000 1.297 245 Q HN 0.645 nan 8.270 nan 0.000 0.446 246 V N 3.631 123.385 119.914 -0.268 0.000 2.525 246 V HA 0.453 4.573 4.120 0.000 0.000 0.299 246 V C -2.378 173.319 176.094 -0.661 0.000 1.034 246 V CA -1.846 60.147 62.300 -0.513 0.000 0.863 246 V CB 1.811 33.104 31.823 -0.883 0.000 0.999 246 V HN 0.800 nan 8.190 nan 0.000 0.423 247 P HA 0.275 nan 4.420 nan 0.000 0.281 247 P C 0.477 177.494 177.300 -0.472 0.000 1.252 247 P CA -0.014 62.281 63.100 -1.341 0.000 0.778 247 P CB 1.815 32.660 31.700 -1.425 0.000 0.895 248 S N 1.927 117.493 115.700 -0.224 0.000 2.335 248 S HA -0.092 4.379 4.470 0.000 0.000 0.216 248 S C 0.606 175.336 174.600 0.216 0.000 1.032 248 S CA 1.075 59.289 58.200 0.025 0.000 1.000 248 S CB -0.557 62.647 63.200 0.006 0.000 0.928 248 S HN 0.639 nan 8.310 nan 0.000 0.434 249 H N 0.183 119.359 119.070 0.177 0.000 2.840 249 H HA 0.350 4.906 4.556 0.000 0.000 0.340 249 H C -1.435 174.035 175.328 0.236 0.000 1.004 249 H CA -0.406 55.778 56.048 0.226 0.000 1.288 249 H CB 1.348 31.322 29.762 0.354 0.000 1.607 249 H HN 0.154 nan 8.280 nan 0.000 0.522 250 T N 4.121 118.742 114.554 0.112 0.000 2.812 250 T HA 0.194 4.544 4.350 0.000 0.000 0.282 250 T C -0.103 174.626 174.700 0.049 0.000 0.990 250 T CA -0.646 61.521 62.100 0.111 0.000 0.960 250 T CB 1.748 70.688 68.868 0.120 0.000 0.948 250 T HN 0.190 nan 8.240 nan 0.000 0.438 251 V N 4.548 124.528 119.914 0.110 0.000 2.488 251 V HA 0.398 4.518 4.120 0.000 0.000 0.277 251 V C 0.609 176.691 176.094 -0.020 0.000 1.046 251 V CA -0.423 61.926 62.300 0.082 0.000 0.986 251 V CB 0.735 32.683 31.823 0.208 0.000 0.989 251 V HN 0.779 nan 8.190 nan 0.000 0.475 252 V N 2.575 122.440 119.914 -0.081 0.000 2.994 252 V HA 1.099 5.219 4.120 0.000 0.000 0.318 252 V C -0.080 175.950 176.094 -0.107 0.000 1.085 252 V CA -0.327 61.924 62.300 -0.081 0.000 0.998 252 V CB 1.687 33.475 31.823 -0.058 0.000 1.063 252 V HN 1.205 nan 8.190 nan 0.000 0.447 253 A N 2.090 124.865 122.820 -0.075 0.000 2.581 253 A HA 0.754 5.074 4.320 0.000 0.000 0.290 253 A C -0.521 177.035 177.584 -0.048 0.000 1.119 253 A CA -1.217 50.777 52.037 -0.072 0.000 0.670 253 A CB 1.162 20.130 19.000 -0.053 0.000 1.280 253 A HN 0.898 nan 8.150 nan 0.000 0.425 254 R N 0.714 121.188 120.500 -0.044 0.000 2.489 254 R HA 0.246 4.586 4.340 0.000 0.000 0.287 254 R C 0.836 177.123 176.300 -0.022 0.000 1.053 254 R CA 0.497 56.577 56.100 -0.034 0.000 1.036 254 R CB 0.485 30.765 30.300 -0.033 0.000 0.966 254 R HN 0.720 nan 8.270 nan 0.000 0.432 255 S N 2.140 117.829 115.700 -0.018 0.000 2.423 255 S HA -0.107 4.363 4.470 0.000 0.000 0.231 255 S C 0.617 175.213 174.600 -0.006 0.000 1.014 255 S CA 1.081 59.278 58.200 -0.005 0.000 0.965 255 S CB 0.073 63.274 63.200 0.002 0.000 0.785 255 S HN 0.431 nan 8.310 nan 0.000 0.495 256 M N 0.912 120.505 119.600 -0.012 0.000 2.078 256 M HA 0.550 5.030 4.480 0.000 0.000 0.320 256 M C 0.475 176.769 176.300 -0.010 0.000 0.969 256 M CA -0.224 55.071 55.300 -0.010 0.000 0.929 256 M CB 0.977 33.570 32.600 -0.013 0.000 1.504 256 M HN 0.255 nan 8.290 nan 0.000 0.419 257 G N 2.654 111.451 108.800 -0.005 0.000 2.272 257 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 257 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 257 G C 0.619 175.515 174.900 -0.007 0.000 1.067 257 G CA 0.291 45.388 45.100 -0.004 0.000 0.902 257 G HN 1.090 nan 8.290 nan 0.000 0.500 258 G N -0.779 108.017 108.800 -0.006 0.000 2.880 258 G HA2 0.355 4.315 3.960 0.000 0.000 0.209 258 G HA3 0.355 4.315 3.960 0.000 0.000 0.209 258 G C 0.947 175.846 174.900 -0.000 0.000 1.157 258 G CA 0.754 45.848 45.100 -0.010 0.000 0.779 258 G HN 1.077 nan 8.290 nan 0.000 0.539 259 K N -0.072 120.336 120.400 0.013 0.000 3.391 259 K HA -0.193 4.128 4.320 0.000 0.000 0.307 259 K C 1.733 178.364 176.600 0.051 0.000 1.304 259 K CA 0.885 57.189 56.287 0.029 0.000 0.904 259 K CB -1.071 31.444 32.500 0.024 0.000 1.293 259 K HN 0.627 nan 8.250 nan 0.000 0.470 260 E N 1.197 121.426 120.200 0.047 0.000 2.284 260 E HA -0.280 4.070 4.350 0.000 0.000 0.200 260 E C 1.137 177.816 176.600 0.132 0.000 1.008 260 E CA 2.091 58.536 56.400 0.075 0.000 0.829 260 E CB -0.165 29.562 29.700 0.044 0.000 0.744 260 E HN 0.668 nan 8.360 nan 0.000 0.491 261 D N 1.266 121.735 120.400 0.115 0.000 2.162 261 D HA -0.140 4.500 4.640 0.000 0.000 0.203 261 D C 2.176 178.579 176.300 0.173 0.000 0.967 261 D CA 0.430 54.523 54.000 0.156 0.000 0.840 261 D CB -0.482 40.382 40.800 0.107 0.000 0.972 261 D HN 0.267 nan 8.370 nan 0.000 0.482 262 L N 0.843 122.136 121.223 0.116 0.000 2.072 262 L HA 0.089 4.429 4.340 0.000 0.000 0.205 262 L C 2.346 179.276 176.870 0.101 0.000 1.079 262 L CA 1.084 55.977 54.840 0.089 0.000 0.752 262 L CB -0.610 41.486 42.059 0.061 0.000 0.906 262 L HN -0.051 nan 8.230 nan 0.000 0.436 263 I N -1.464 119.185 120.570 0.131 0.000 2.208 263 I HA -0.353 3.817 4.170 0.000 0.000 0.245 263 I C 2.420 178.633 176.117 0.160 0.000 1.097 263 I CA 1.808 63.206 61.300 0.162 0.000 1.363 263 I CB -0.601 37.496 38.000 0.161 0.000 1.051 263 I HN 0.560 nan 8.210 nan 0.000 0.413 264 W N 2.339 123.670 121.300 0.051 0.000 2.381 264 W HA -0.204 4.456 4.660 0.000 0.000 0.301 264 W C 2.301 178.857 176.519 0.060 0.000 1.205 264 W CA 1.659 59.031 57.345 0.045 0.000 1.285 264 W CB -0.128 29.360 29.460 0.047 0.000 1.133 264 W HN 0.225 nan 8.180 nan 0.000 0.521 265 E N 0.773 120.904 120.200 -0.116 0.000 2.085 265 E HA -0.290 4.060 4.350 0.000 0.000 0.194 265 E C 2.309 178.792 176.600 -0.195 0.000 0.994 265 E CA 1.640 57.935 56.400 -0.176 0.000 0.801 265 E CB -0.445 29.253 29.700 -0.003 0.000 0.743 265 E HN 0.258 nan 8.360 nan 0.000 0.453 266 L N 0.819 121.981 121.223 -0.101 0.000 2.017 266 L HA -0.159 4.181 4.340 0.000 0.000 0.208 266 L C 2.223 179.050 176.870 -0.071 0.000 1.073 266 L CA 1.556 56.369 54.840 -0.044 0.000 0.745 266 L CB -0.329 41.754 42.059 0.040 0.000 0.894 266 L HN 0.190 nan 8.230 nan 0.000 0.432 267 L N -0.468 120.628 121.223 -0.212 0.000 2.156 267 L HA -0.146 4.194 4.340 0.000 0.000 0.208 267 L C 2.278 178.927 176.870 -0.369 0.000 1.095 267 L CA 1.237 55.859 54.840 -0.364 0.000 0.770 267 L CB -0.674 40.969 42.059 -0.694 0.000 0.914 267 L HN 0.429 nan 8.230 nan 0.000 0.439 268 N N -0.425 117.861 118.700 -0.689 0.000 2.171 268 N HA -0.183 4.557 4.740 0.000 0.000 0.184 268 N C 1.929 177.344 175.510 -0.159 0.000 1.021 268 N CA 1.113 53.815 53.050 -0.581 0.000 0.854 268 N CB 0.104 38.025 38.487 -0.944 0.000 0.994 268 N HN 0.136 nan 8.380 nan 0.000 0.426 269 Q N 0.207 119.950 119.800 -0.096 0.000 2.084 269 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 269 Q C 2.063 178.197 176.000 0.222 0.000 0.978 269 Q CA 1.457 57.316 55.803 0.093 0.000 0.844 269 Q CB -0.773 28.005 28.738 0.067 0.000 0.898 269 Q HN 0.517 nan 8.270 nan 0.000 0.426 270 A N 1.759 124.687 122.820 0.180 0.000 1.933 270 A HA -0.248 4.073 4.320 0.000 0.000 0.218 270 A C 2.107 179.829 177.584 0.229 0.000 1.175 270 A CA 1.837 54.065 52.037 0.318 0.000 0.628 270 A CB -0.550 18.683 19.000 0.388 0.000 0.814 270 A HN 0.573 nan 8.150 nan 0.000 0.444 271 Q N -1.370 118.526 119.800 0.160 0.000 2.245 271 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 271 Q C 1.317 177.363 176.000 0.076 0.000 0.955 271 Q CA 1.160 57.038 55.803 0.124 0.000 0.870 271 Q CB -0.214 28.627 28.738 0.172 0.000 0.945 271 Q HN 0.517 nan 8.270 nan 0.000 0.461 272 E N 0.784 121.020 120.200 0.059 0.000 2.152 272 E HA -0.127 4.223 4.350 0.000 0.000 0.192 272 E C 1.441 177.941 176.600 -0.166 0.000 0.983 272 E CA 1.195 57.567 56.400 -0.046 0.000 0.818 272 E CB 0.015 29.663 29.700 -0.086 0.000 0.758 272 E HN 0.654 nan 8.360 nan 0.000 0.467 273 H N -1.574 117.350 119.070 -0.243 0.000 2.418 273 H HA 0.119 4.675 4.556 0.000 0.000 0.300 273 H C 0.721 175.666 175.328 -0.639 0.000 1.041 273 H CA 0.814 56.522 56.048 -0.568 0.000 1.364 273 H CB 0.109 29.256 29.762 -1.024 0.000 1.439 273 H HN 0.042 nan 8.280 nan 0.000 0.540 274 F N -0.075 119.970 119.950 0.158 0.000 2.724 274 F HA 0.378 4.905 4.527 0.000 0.000 0.310 274 F C 1.470 177.186 175.800 -0.140 0.000 1.107 274 F CA -0.245 57.766 58.000 0.017 0.000 1.218 274 F CB 0.060 39.111 39.000 0.086 0.000 1.042 274 F HN 0.083 nan 8.300 nan 0.000 0.540 275 G N -0.013 108.818 108.800 0.051 0.000 2.486 275 G HA2 0.080 4.040 3.960 0.000 0.000 0.272 275 G HA3 0.080 4.040 3.960 0.000 0.000 0.272 275 G C 0.070 175.041 174.900 0.118 0.000 1.426 275 G CA -0.619 44.522 45.100 0.069 0.000 1.058 275 G HN -0.125 nan 8.290 nan 0.000 0.531 276 K N 1.557 122.073 120.400 0.193 0.000 2.405 276 K HA -0.025 4.295 4.320 0.000 0.000 0.273 276 K C -0.267 176.324 176.600 -0.014 0.000 1.116 276 K CA 0.732 57.034 56.287 0.025 0.000 1.155 276 K CB -0.166 32.230 32.500 -0.172 0.000 0.858 276 K HN 0.530 nan 8.250 nan 0.000 0.477 277 D N 2.994 123.383 120.400 -0.019 0.000 2.699 277 D HA -0.174 4.466 4.640 0.000 0.000 0.239 277 D C 0.489 176.784 176.300 -0.008 0.000 1.136 277 D CA 0.743 54.731 54.000 -0.021 0.000 0.668 277 D CB -0.280 40.501 40.800 -0.032 0.000 1.060 277 D HN 0.536 nan 8.370 nan 0.000 0.429 278 K N -1.061 119.342 120.400 0.005 0.000 2.399 278 K HA 0.179 4.499 4.320 0.000 0.000 0.196 278 K C 0.855 177.466 176.600 0.018 0.000 1.117 278 K CA 0.191 56.477 56.287 -0.002 0.000 0.965 278 K CB 1.227 33.716 32.500 -0.019 0.000 0.983 278 K HN 0.167 nan 8.250 nan 0.000 0.531 279 S N -0.106 115.632 115.700 0.063 0.000 2.570 279 S HA 0.380 4.850 4.470 0.000 0.000 0.270 279 S C -0.317 174.337 174.600 0.090 0.000 1.149 279 S CA -0.554 57.712 58.200 0.111 0.000 0.837 279 S CB 1.284 64.634 63.200 0.251 0.000 1.124 279 S HN -0.137 nan 8.310 nan 0.000 0.465 280 K N 1.808 122.261 120.400 0.088 0.000 2.334 280 K HA 0.243 4.563 4.320 0.000 0.000 0.195 280 K C 1.061 177.706 176.600 0.074 0.000 1.045 280 K CA 0.599 56.919 56.287 0.056 0.000 1.004 280 K CB -0.171 32.357 32.500 0.046 0.000 0.837 280 K HN 0.566 nan 8.250 nan 0.000 0.510 281 E N -0.370 119.913 120.200 0.139 0.000 2.285 281 E HA 0.067 4.417 4.350 0.000 0.000 0.194 281 E C -0.474 176.133 176.600 0.011 0.000 0.997 281 E CA 0.426 56.922 56.400 0.161 0.000 0.845 281 E CB 0.121 29.993 29.700 0.286 0.000 0.782 281 E HN 0.041 nan 8.360 nan 0.000 0.491 282 F N -0.373 119.439 119.950 -0.230 0.000 2.708 282 F HA 0.288 4.815 4.527 0.000 0.000 0.309 282 F C -1.944 173.730 175.800 -0.210 0.000 1.120 282 F CA -0.891 56.787 58.000 -0.537 0.000 0.978 282 F CB 1.288 39.407 39.000 -1.469 0.000 1.283 282 F HN -0.352 nan 8.300 nan 0.000 0.439 283 Q N 4.812 123.977 119.800 -1.059 0.000 2.323 283 Q HA 0.507 4.847 4.340 0.000 0.000 0.271 283 Q C -0.361 174.943 176.000 -1.159 0.000 1.048 283 Q CA -0.703 54.649 55.803 -0.753 0.000 0.792 283 Q CB 2.242 30.721 28.738 -0.431 0.000 1.280 283 Q HN 0.607 nan 8.270 nan 0.000 0.441 284 L N 0.685 121.338 121.223 -0.950 0.000 2.131 284 L HA 0.120 4.460 4.340 0.000 0.000 0.206 284 L C 0.540 176.895 176.870 -0.858 0.000 1.087 284 L CA 1.471 55.671 54.840 -1.066 0.000 0.767 284 L CB -0.060 41.111 42.059 -1.479 0.000 0.917 284 L HN 0.705 nan 8.230 nan 0.000 0.441 285 F N -0.864 118.937 119.950 -0.248 0.000 2.701 285 F HA 0.340 4.867 4.527 0.000 0.000 0.295 285 F C 0.794 176.508 175.800 -0.143 0.000 1.165 285 F CA -0.367 57.534 58.000 -0.165 0.000 1.399 285 F CB -0.905 37.969 39.000 -0.210 0.000 0.996 285 F HN 0.031 nan 8.300 nan 0.000 0.513 286 S N -1.862 113.774 115.700 -0.107 0.000 2.595 286 S HA 0.734 5.204 4.470 0.000 0.000 0.270 286 S C -0.891 173.620 174.600 -0.150 0.000 1.145 286 S CA -0.786 57.360 58.200 -0.089 0.000 0.825 286 S CB 1.955 65.102 63.200 -0.089 0.000 1.107 286 S HN -0.010 nan 8.310 nan 0.000 0.461 287 S N 0.770 116.415 115.700 -0.093 0.000 2.535 287 S HA 0.649 5.119 4.470 0.000 0.000 0.272 287 S C -2.448 172.095 174.600 -0.094 0.000 1.149 287 S CA -1.041 57.114 58.200 -0.075 0.000 0.888 287 S CB 1.777 64.982 63.200 0.009 0.000 1.110 287 S HN 0.650 nan 8.310 nan 0.000 0.463 288 P HA 0.054 nan 4.420 nan 0.000 0.229 288 P C 0.460 177.575 177.300 -0.308 0.000 1.160 288 P CA 0.900 63.855 63.100 -0.241 0.000 0.777 288 P CB -0.129 31.382 31.700 -0.314 0.000 0.814 289 H N -0.485 118.517 119.070 -0.114 0.000 2.548 289 H HA 0.386 4.942 4.556 0.000 0.000 0.265 289 H C 1.165 176.316 175.328 -0.296 0.000 0.969 289 H CA 0.707 56.616 56.048 -0.232 0.000 1.155 289 H CB 0.105 29.765 29.762 -0.170 0.000 1.394 289 H HN 0.240 nan 8.280 nan 0.000 0.570 290 G N 0.185 108.953 108.800 -0.053 0.000 2.339 290 G HA2 0.002 3.962 3.960 0.000 0.000 0.381 290 G HA3 0.002 3.962 3.960 0.000 0.000 0.381 290 G C -1.508 173.407 174.900 0.026 0.000 1.400 290 G CA -1.075 44.016 45.100 -0.014 0.000 1.002 290 G HN 0.200 nan 8.290 nan 0.000 0.633 291 K N 0.013 120.439 120.400 0.044 0.000 2.110 291 K HA 0.638 4.958 4.320 0.000 0.000 0.263 291 K C -0.568 176.080 176.600 0.080 0.000 0.975 291 K CA 0.041 56.359 56.287 0.052 0.000 0.895 291 K CB 1.415 33.940 32.500 0.042 0.000 1.060 291 K HN 0.459 nan 8.250 nan 0.000 0.448 292 D N 0.624 121.079 120.400 0.092 0.000 2.800 292 D HA -0.152 4.488 4.640 0.000 0.000 0.232 292 D C -0.631 175.753 176.300 0.141 0.000 1.137 292 D CA 0.822 54.895 54.000 0.123 0.000 0.718 292 D CB -1.382 39.479 40.800 0.101 0.000 1.084 292 D HN 0.492 nan 8.370 nan 0.000 0.432 293 L N 0.256 121.541 121.223 0.102 0.000 2.290 293 L HA 0.356 4.696 4.340 0.000 0.000 0.284 293 L C 1.981 178.831 176.870 -0.034 0.000 1.078 293 L CA -0.612 54.269 54.840 0.069 0.000 0.815 293 L CB 0.785 42.879 42.059 0.058 0.000 1.162 293 L HN 0.133 nan 8.230 nan 0.000 0.435 294 L N 1.241 122.424 121.223 -0.066 0.000 3.159 294 L HA -0.346 3.994 4.340 0.000 0.000 0.370 294 L C -0.319 176.243 176.870 -0.513 0.000 1.458 294 L CA 1.515 56.104 54.840 -0.419 0.000 3.093 294 L CB -1.182 40.297 42.059 -0.966 0.000 1.152 294 L HN 0.401 nan 8.230 nan 0.000 0.779 295 F N -0.656 119.460 119.950 0.278 0.000 2.620 295 F HA 0.551 5.078 4.527 0.000 0.000 0.320 295 F C 0.370 176.357 175.800 0.313 0.000 1.069 295 F CA -1.094 57.151 58.000 0.408 0.000 0.953 295 F CB 1.087 40.313 39.000 0.378 0.000 1.322 295 F HN -0.235 nan 8.300 nan 0.000 0.479 296 K N 0.770 121.464 120.400 0.490 0.000 2.276 296 K HA 0.141 4.461 4.320 0.000 0.000 0.283 296 K C -0.131 176.618 176.600 0.248 0.000 1.044 296 K CA -0.275 56.162 56.287 0.250 0.000 0.944 296 K CB 0.796 33.396 32.500 0.168 0.000 1.012 296 K HN 0.495 nan 8.250 nan 0.000 0.472 297 D N 0.647 121.151 120.400 0.172 0.000 2.271 297 D HA -0.155 4.485 4.640 0.000 0.000 0.207 297 D C 1.470 177.804 176.300 0.057 0.000 0.983 297 D CA 1.430 55.507 54.000 0.129 0.000 0.878 297 D CB 0.084 40.928 40.800 0.073 0.000 0.920 297 D HN 0.518 nan 8.370 nan 0.000 0.479 298 S N -0.956 114.794 115.700 0.083 0.000 2.593 298 S HA 0.339 4.809 4.470 0.000 0.000 0.217 298 S C 0.946 175.597 174.600 0.086 0.000 0.966 298 S CA -0.228 58.030 58.200 0.097 0.000 0.914 298 S CB 0.111 63.406 63.200 0.158 0.000 0.776 298 S HN 0.197 nan 8.310 nan 0.000 0.523 299 A N 1.138 123.809 122.820 -0.249 0.000 2.386 299 A HA 0.525 4.845 4.320 0.000 0.000 0.248 299 A C 0.545 177.431 177.584 -1.163 0.000 1.082 299 A CA -0.267 51.214 52.037 -0.927 0.000 0.789 299 A CB 0.097 18.388 19.000 -1.181 0.000 1.025 299 A HN 0.496 nan 8.150 nan 0.000 0.490 300 H N -0.005 118.247 119.070 -1.363 0.000 2.654 300 H HA 0.414 4.970 4.556 0.000 0.000 0.264 300 H C 1.115 175.597 175.328 -1.410 0.000 0.954 300 H CA 0.637 56.015 56.048 -1.117 0.000 1.199 300 H CB 0.626 30.022 29.762 -0.609 0.000 1.446 300 H HN 1.036 nan 8.280 nan 0.000 0.516 301 G N -1.248 106.438 108.800 -1.855 0.000 2.360 301 G HA2 0.301 4.261 3.960 0.000 0.000 0.276 301 G HA3 0.301 4.261 3.960 0.000 0.000 0.276 301 G C -1.687 172.358 174.900 -1.425 0.000 1.256 301 G CA -0.923 43.361 45.100 -1.361 0.000 0.890 301 G HN 0.004 nan 8.290 nan 0.000 0.486 302 F N -0.513 119.387 119.950 -0.084 0.000 2.611 302 F HA 0.900 5.427 4.527 0.000 0.000 0.324 302 F C 0.218 176.405 175.800 0.645 0.000 1.061 302 F CA -0.933 57.223 58.000 0.261 0.000 0.954 302 F CB 2.210 41.374 39.000 0.273 0.000 1.301 302 F HN 0.346 nan 8.300 nan 0.000 0.482 303 L N 1.304 122.972 121.223 0.743 0.000 2.434 303 L HA 0.446 4.786 4.340 0.000 0.000 0.260 303 L C -0.595 176.335 176.870 0.100 0.000 0.983 303 L CA -1.196 53.875 54.840 0.385 0.000 0.820 303 L CB 2.254 44.458 42.059 0.242 0.000 1.361 303 L HN 0.428 nan 8.230 nan 0.000 0.410 304 K N 1.213 121.349 120.400 -0.440 0.000 2.237 304 K HA 0.391 4.711 4.320 0.000 0.000 0.270 304 K C -0.841 175.651 176.600 -0.181 0.000 1.015 304 K CA -0.308 55.678 56.287 -0.502 0.000 0.949 304 K CB 1.645 33.534 32.500 -1.018 0.000 0.976 304 K HN 0.308 nan 8.250 nan 0.000 0.472 305 V N 5.699 125.540 119.914 -0.121 0.000 2.607 305 V HA 0.180 4.300 4.120 0.000 0.000 0.289 305 V C -2.005 174.041 176.094 -0.080 0.000 1.053 305 V CA -1.830 60.424 62.300 -0.076 0.000 0.996 305 V CB 1.244 32.943 31.823 -0.207 0.000 0.995 305 V HN 0.733 nan 8.190 nan 0.000 0.476 306 P HA 0.180 nan 4.420 nan 0.000 0.267 306 P C -2.560 174.723 177.300 -0.029 0.000 1.200 306 P CA -0.701 62.385 63.100 -0.024 0.000 0.772 306 P CB -0.060 31.651 31.700 0.019 0.000 0.855 307 P HA 0.238 nan 4.420 nan 0.000 0.274 307 P C -0.352 176.948 177.300 -0.001 0.000 1.246 307 P CA -0.139 62.949 63.100 -0.020 0.000 0.795 307 P CB 0.369 32.058 31.700 -0.019 0.000 1.006 308 R N -2.206 118.297 120.500 0.005 0.000 3.770 308 R HA -0.187 4.153 4.340 0.000 0.000 0.305 308 R C -0.215 176.104 176.300 0.032 0.000 1.184 308 R CA 0.802 56.913 56.100 0.019 0.000 0.823 308 R CB -2.624 27.688 30.300 0.020 0.000 1.285 308 R HN 0.457 nan 8.270 nan 0.000 0.499 309 M N 1.593 121.210 119.600 0.028 0.000 2.078 309 M HA 0.221 4.701 4.480 0.000 0.000 0.320 309 M C -0.543 175.786 176.300 0.047 0.000 0.969 309 M CA -0.817 54.514 55.300 0.051 0.000 0.929 309 M CB 0.841 33.480 32.600 0.065 0.000 1.504 309 M HN 0.166 nan 8.290 nan 0.000 0.419 310 D N 3.433 123.880 120.400 0.078 0.000 2.423 310 D HA 0.355 4.995 4.640 0.000 0.000 0.255 310 D C 0.927 177.274 176.300 0.077 0.000 1.174 310 D CA -0.321 53.741 54.000 0.102 0.000 1.008 310 D CB 0.630 41.536 40.800 0.176 0.000 1.101 310 D HN 0.580 nan 8.370 nan 0.000 0.516 311 A N 0.443 123.299 122.820 0.061 0.000 1.917 311 A HA -0.268 4.052 4.320 0.000 0.000 0.219 311 A C 1.957 179.532 177.584 -0.015 0.000 1.182 311 A CA 1.826 53.884 52.037 0.034 0.000 0.633 311 A CB -0.774 18.235 19.000 0.015 0.000 0.819 311 A HN 0.632 nan 8.150 nan 0.000 0.448 312 K N -1.154 119.098 120.400 -0.247 0.000 2.147 312 K HA -0.074 4.246 4.320 0.000 0.000 0.205 312 K C 1.982 178.607 176.600 0.041 0.000 1.049 312 K CA 1.680 57.897 56.287 -0.117 0.000 0.936 312 K CB -0.257 32.124 32.500 -0.198 0.000 0.722 312 K HN 0.571 nan 8.250 nan 0.000 0.446 313 M N -0.994 118.649 119.600 0.071 0.000 2.288 313 M HA -0.112 4.369 4.480 0.000 0.000 0.266 313 M C 1.916 178.320 176.300 0.173 0.000 1.072 313 M CA 1.139 56.508 55.300 0.115 0.000 1.132 313 M CB -0.159 32.506 32.600 0.108 0.000 1.386 313 M HN 0.076 nan 8.290 nan 0.000 0.432 314 Y N 1.226 121.563 120.300 0.062 0.000 2.263 314 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 314 Y C 1.792 177.800 175.900 0.179 0.000 1.130 314 Y CA 1.395 59.572 58.100 0.129 0.000 1.179 314 Y CB -0.128 38.403 38.460 0.119 0.000 0.998 314 Y HN 0.079 nan 8.280 nan 0.000 0.532 315 L N -0.805 120.492 121.223 0.123 0.000 2.131 315 L HA 0.189 4.529 4.340 0.000 0.000 0.206 315 L C 1.066 177.960 176.870 0.039 0.000 1.087 315 L CA 0.620 55.470 54.840 0.017 0.000 0.767 315 L CB -0.897 41.198 42.059 0.061 0.000 0.917 315 L HN 0.327 nan 8.230 nan 0.000 0.441 316 G N -1.057 107.781 108.800 0.064 0.000 2.712 316 G HA2 -0.286 3.674 3.960 0.000 0.000 0.686 316 G HA3 -0.286 3.674 3.960 0.000 0.000 0.686 316 G C -0.021 174.908 174.900 0.048 0.000 1.181 316 G CA -0.112 45.013 45.100 0.042 0.000 0.762 316 G HN 0.305 nan 8.290 nan 0.000 0.641 317 Y N -0.028 120.307 120.300 0.058 0.000 2.256 317 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 317 Y C 2.152 178.072 175.900 0.033 0.000 1.155 317 Y CA 2.276 60.400 58.100 0.039 0.000 1.203 317 Y CB -0.398 38.076 38.460 0.023 0.000 0.980 317 Y HN 0.672 nan 8.280 nan 0.000 0.530 318 E N 0.010 119.769 120.200 -0.734 0.000 2.047 318 E HA -0.181 4.169 4.350 0.000 0.000 0.191 318 E C 1.918 178.422 176.600 -0.160 0.000 0.987 318 E CA 1.568 57.693 56.400 -0.458 0.000 0.799 318 E CB -0.743 28.679 29.700 -0.464 0.000 0.752 318 E HN 0.650 nan 8.360 nan 0.000 0.449 319 Y N 1.296 121.493 120.300 -0.171 0.000 2.114 319 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 319 Y C 2.120 177.926 175.900 -0.156 0.000 1.143 319 Y CA 1.424 59.452 58.100 -0.120 0.000 1.135 319 Y CB -0.329 38.084 38.460 -0.079 0.000 0.980 319 Y HN -0.136 nan 8.280 nan 0.000 0.499 320 V N -0.388 119.514 119.914 -0.019 0.000 2.252 320 V HA -0.393 3.727 4.120 0.000 0.000 0.249 320 V C 2.285 178.241 176.094 -0.231 0.000 1.056 320 V CA 2.514 64.722 62.300 -0.153 0.000 1.022 320 V CB -1.407 30.428 31.823 0.020 0.000 0.641 320 V HN 0.487 nan 8.190 nan 0.000 0.445 321 T N 0.444 114.932 114.554 -0.110 0.000 2.665 321 T HA -0.265 4.085 4.350 0.000 0.000 0.268 321 T C 2.069 176.658 174.700 -0.186 0.000 1.035 321 T CA 2.003 64.049 62.100 -0.089 0.000 1.151 321 T CB -0.581 68.288 68.868 0.001 0.000 0.862 321 T HN 0.613 nan 8.240 nan 0.000 0.438 322 A N 0.953 123.626 122.820 -0.246 0.000 1.865 322 A HA -0.076 4.244 4.320 0.000 0.000 0.217 322 A C 2.343 179.704 177.584 -0.371 0.000 1.191 322 A CA 1.724 53.583 52.037 -0.296 0.000 0.623 322 A CB -0.895 17.911 19.000 -0.324 0.000 0.826 322 A HN 0.562 nan 8.150 nan 0.000 0.444 323 I N -1.402 118.858 120.570 -0.516 0.000 2.315 323 I HA -0.211 3.959 4.170 0.000 0.000 0.248 323 I C 2.603 178.486 176.117 -0.390 0.000 1.117 323 I CA 1.039 62.038 61.300 -0.501 0.000 1.404 323 I CB -0.145 37.431 38.000 -0.707 0.000 1.071 323 I HN 0.224 nan 8.210 nan 0.000 0.419 324 R N 0.799 121.068 120.500 -0.384 0.000 2.073 324 R HA -0.158 4.182 4.340 0.000 0.000 0.234 324 R C 2.008 178.162 176.300 -0.243 0.000 1.134 324 R CA 1.531 57.487 56.100 -0.239 0.000 0.952 324 R CB -0.908 29.299 30.300 -0.155 0.000 0.850 324 R HN 0.481 nan 8.270 nan 0.000 0.433 325 N N 0.992 119.509 118.700 -0.305 0.000 2.084 325 N HA -0.126 4.614 4.740 0.000 0.000 0.190 325 N C 2.010 177.084 175.510 -0.726 0.000 1.030 325 N CA 1.084 53.835 53.050 -0.498 0.000 0.849 325 N CB -0.429 37.802 38.487 -0.427 0.000 1.012 325 N HN 0.178 nan 8.380 nan 0.000 0.423 326 L N 0.698 121.619 121.223 -0.503 0.000 2.083 326 L HA -0.090 4.250 4.340 0.000 0.000 0.209 326 L C 2.418 179.142 176.870 -0.243 0.000 1.083 326 L CA 1.019 55.639 54.840 -0.365 0.000 0.752 326 L CB -0.183 41.757 42.059 -0.199 0.000 0.899 326 L HN 0.155 nan 8.230 nan 0.000 0.433 327 R N -0.122 120.259 120.500 -0.198 0.000 2.080 327 R HA -0.060 4.280 4.340 0.000 0.000 0.222 327 R C 1.949 178.196 176.300 -0.087 0.000 1.107 327 R CA 1.132 57.175 56.100 -0.094 0.000 0.980 327 R CB -0.065 30.218 30.300 -0.028 0.000 0.879 327 R HN 0.486 nan 8.270 nan 0.000 0.439 328 E N -0.642 119.482 120.200 -0.127 0.000 2.251 328 E HA 0.093 4.443 4.350 0.000 0.000 0.194 328 E C 0.790 177.322 176.600 -0.112 0.000 0.964 328 E CA 0.411 56.760 56.400 -0.085 0.000 0.868 328 E CB 0.410 30.079 29.700 -0.053 0.000 0.828 328 E HN 0.424 nan 8.360 nan 0.000 0.481 329 G N 2.192 110.829 108.800 -0.271 0.000 2.221 329 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 329 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 329 G C 0.040 174.968 174.900 0.047 0.000 1.041 329 G CA 0.731 45.691 45.100 -0.235 0.000 0.807 329 G HN 0.197 nan 8.290 nan 0.000 0.502 330 T N 0.016 114.567 114.554 -0.004 0.000 2.795 330 T HA 0.514 4.864 4.350 0.000 0.000 0.282 330 T C 0.082 174.839 174.700 0.096 0.000 0.980 330 T CA -0.132 62.002 62.100 0.057 0.000 1.012 330 T CB 1.594 70.473 68.868 0.019 0.000 0.936 330 T HN 0.385 nan 8.240 nan 0.000 0.457 331 c N 6.156 124.816 118.600 0.100 0.000 2.340 331 c HA 0.555 5.125 4.570 0.000 0.000 0.323 331 c C -1.728 172.388 174.090 0.042 0.000 1.260 331 c CA -1.585 54.790 56.329 0.077 0.000 1.464 331 c CB 0.684 43.232 42.510 0.064 0.000 2.156 331 c HN 0.747 nan 8.230 nan 0.000 0.476 332 P HA 0.164 nan 4.420 nan 0.000 0.271 332 P C -0.009 177.300 177.300 0.015 0.000 1.216 332 P CA 0.262 63.375 63.100 0.021 0.000 0.776 332 P CB 0.690 32.401 31.700 0.018 0.000 0.881 333 E N 2.000 122.207 120.200 0.013 0.000 2.409 333 E HA 0.232 4.582 4.350 0.000 0.000 0.257 333 E C -0.347 176.257 176.600 0.006 0.000 1.150 333 E CA -0.545 55.860 56.400 0.009 0.000 0.942 333 E CB 0.354 30.059 29.700 0.008 0.000 0.979 333 E HN 0.507 nan 8.360 nan 0.000 0.447 334 A N 1.886 124.708 122.820 0.004 0.000 2.304 334 A HA 0.362 4.682 4.320 0.000 0.000 0.271 334 A C -1.623 175.963 177.584 0.003 0.000 1.091 334 A CA -1.324 50.715 52.037 0.003 0.000 0.812 334 A CB 0.024 19.025 19.000 0.001 0.000 1.056 334 A HN 0.532 nan 8.150 nan 0.000 0.489 335 P HA -0.111 nan 4.420 nan 0.000 0.219 335 P C 0.997 178.298 177.300 0.002 0.000 1.146 335 P CA 2.023 65.124 63.100 0.002 0.000 0.808 335 P CB 0.089 31.789 31.700 0.001 0.000 0.779 336 T N -5.078 109.477 114.554 0.001 0.000 3.145 336 T HA 0.207 4.557 4.350 0.000 0.000 0.255 336 T C -0.323 174.378 174.700 0.002 0.000 1.039 336 T CA -0.511 61.590 62.100 0.001 0.000 0.928 336 T CB -0.449 68.419 68.868 0.001 0.000 1.029 336 T HN 0.007 nan 8.240 nan 0.000 0.554 337 D N 0.000 120.401 120.400 0.002 0.000 6.856 337 D HA 0.000 4.640 4.640 0.000 0.000 0.175 337 D CA 0.000 54.002 54.000 0.003 0.000 0.868 337 D CB 0.000 40.802 40.800 0.003 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683