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 1vl5_1_D DATA FIRST_RESID 28 DATA SEQUENCE GSDLAKLXQI AALKGNEEVL DVATGGGHVA NAFAPFVKKV VAFDLTEDIL DATA SEQUENCE KVARAFIEGN GHQQVEYVQG DAEQXPFTDE RFHIVTCRIA AHHFPNPASF DATA SEQUENCE VSEAYRVLKK GGQLLLVDNS APENDAFDVF YNYVEKERDY SHHRAWKKSD DATA SEQUENCE WLKXLEEAGF ELEELHCFHK TFIFEDWCDR XNVTTEKKQE LSDFIKSKPT DATA SEQUENCE EYYQKFKIVV EDGRVYSFRG ESILXKARKP T 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 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 28 G C 0.000 174.212 174.900 -1.146 0.000 0.946 28 G CA 0.000 44.780 45.100 -0.533 0.000 0.502 29 S N 0.092 114.701 115.700 -1.818 0.000 3.581 29 S HA -0.162 4.310 4.470 0.003 0.000 0.354 29 S C 0.281 174.598 174.600 -0.470 0.000 1.059 29 S CA 1.730 59.309 58.200 -1.035 0.000 1.060 29 S CB -1.526 61.214 63.200 -0.768 0.000 0.908 29 S HN 1.243 nan 8.310 nan 0.000 0.475 30 D N -0.381 119.791 120.400 -0.380 0.000 2.487 30 D HA 0.407 5.049 4.640 0.003 0.000 0.262 30 D C 1.537 177.758 176.300 -0.131 0.000 1.130 30 D CA -0.927 52.957 54.000 -0.195 0.000 1.038 30 D CB -0.111 40.597 40.800 -0.154 0.000 1.142 30 D HN 0.265 nan 8.370 nan 0.000 0.575 31 L N -0.218 120.964 121.223 -0.067 0.000 2.079 31 L HA -0.154 4.188 4.340 0.003 0.000 0.210 31 L C 2.449 179.266 176.870 -0.087 0.000 1.081 31 L CA 1.713 56.532 54.840 -0.036 0.000 0.752 31 L CB -0.585 41.479 42.059 0.009 0.000 0.896 31 L HN 0.582 nan 8.230 nan 0.000 0.433 32 A N 0.074 122.834 122.820 -0.101 0.000 1.930 32 A HA -0.224 4.098 4.320 0.003 0.000 0.217 32 A C 2.305 179.808 177.584 -0.135 0.000 1.175 32 A CA 1.775 53.739 52.037 -0.122 0.000 0.627 32 A CB -0.303 18.638 19.000 -0.098 0.000 0.815 32 A HN 0.226 nan 8.150 nan 0.000 0.443 33 K N -0.576 119.746 120.400 -0.130 0.000 2.097 33 K HA -0.006 4.315 4.320 0.003 0.000 0.205 33 K C 0.918 177.448 176.600 -0.116 0.000 1.050 33 K CA 0.394 56.607 56.287 -0.123 0.000 0.938 33 K CB -0.628 31.792 32.500 -0.133 0.000 0.718 33 K HN 0.378 nan 8.250 nan 0.000 0.442 37 I N 1.965 122.486 120.570 -0.083 0.000 2.439 37 I HA 0.129 4.301 4.170 0.003 0.000 0.251 37 I C 2.613 178.733 176.117 0.005 0.000 1.139 37 I CA 1.748 63.026 61.300 -0.036 0.000 1.438 37 I CB -1.584 36.387 38.000 -0.049 0.000 1.085 37 I HN 0.539 nan 8.210 nan 0.000 0.427 38 A N 1.057 123.879 122.820 0.003 0.000 1.972 38 A HA 0.070 4.391 4.320 0.003 0.000 0.219 38 A C 1.646 179.251 177.584 0.036 0.000 1.169 38 A CA 1.287 53.362 52.037 0.062 0.000 0.635 38 A CB -0.616 18.454 19.000 0.117 0.000 0.810 38 A HN 0.633 nan 8.150 nan 0.000 0.446 39 A N -1.658 121.150 122.820 -0.020 0.000 2.519 39 A HA -0.124 4.198 4.320 0.003 0.000 0.297 39 A C 0.157 177.737 177.584 -0.007 0.000 1.472 39 A CA 0.768 52.792 52.037 -0.021 0.000 0.739 39 A CB -2.411 16.590 19.000 0.002 0.000 1.096 39 A HN 0.574 nan 8.150 nan 0.000 0.414 40 L N -1.100 120.107 121.223 -0.026 0.000 2.461 40 L HA 0.422 4.764 4.340 0.003 0.000 0.272 40 L C 1.691 178.564 176.870 0.004 0.000 1.197 40 L CA 0.500 55.346 54.840 0.010 0.000 0.836 40 L CB 0.338 42.400 42.059 0.005 0.000 1.105 40 L HN 0.671 nan 8.230 nan 0.000 0.477 41 K N 1.260 121.666 120.400 0.009 0.000 2.348 41 K HA 0.349 4.671 4.320 0.003 0.000 0.194 41 K C 1.258 177.861 176.600 0.005 0.000 1.052 41 K CA 0.721 57.007 56.287 -0.002 0.000 1.004 41 K CB 0.384 32.871 32.500 -0.022 0.000 0.873 41 K HN 1.047 nan 8.250 nan 0.000 0.523 42 G N 0.908 109.718 108.800 0.018 0.000 2.238 42 G HA2 -0.252 3.710 3.960 0.003 0.000 0.217 42 G HA3 -0.252 3.710 3.960 0.003 0.000 0.217 42 G C 0.666 175.560 174.900 -0.011 0.000 0.996 42 G CA 0.545 45.663 45.100 0.030 0.000 0.632 42 G HN 0.799 nan 8.290 nan 0.000 0.503 43 N N 1.049 119.705 118.700 -0.073 0.000 2.235 43 N HA 0.233 4.975 4.740 0.003 0.000 0.209 43 N C 0.060 175.424 175.510 -0.244 0.000 1.122 43 N CA 0.277 53.248 53.050 -0.130 0.000 0.845 43 N CB 0.335 38.728 38.487 -0.157 0.000 1.004 43 N HN 0.458 nan 8.380 nan 0.000 0.499 44 E N 0.886 120.980 120.200 -0.177 0.000 2.301 44 E HA 0.185 4.537 4.350 0.003 0.000 0.275 44 E C -0.817 175.838 176.600 0.092 0.000 1.030 44 E CA -0.350 55.943 56.400 -0.178 0.000 0.852 44 E CB 1.386 31.078 29.700 -0.014 0.000 1.060 44 E HN 0.260 nan 8.360 nan 0.000 0.401 45 E N 1.824 122.242 120.200 0.364 0.000 2.134 45 E HA 0.353 4.705 4.350 0.003 0.000 0.278 45 E C -1.398 175.394 176.600 0.321 0.000 0.959 45 E CA -0.592 55.978 56.400 0.284 0.000 0.783 45 E CB 0.826 30.645 29.700 0.197 0.000 1.095 45 E HN 0.179 nan 8.360 nan 0.000 0.399 46 V N 5.387 125.398 119.914 0.161 0.000 2.495 46 V HA 0.338 4.460 4.120 0.003 0.000 0.298 46 V C -0.762 175.161 176.094 -0.286 0.000 1.031 46 V CA -0.964 61.293 62.300 -0.071 0.000 0.871 46 V CB 1.537 33.242 31.823 -0.197 0.000 0.988 46 V HN 0.612 nan 8.190 nan 0.000 0.432 47 L N 3.843 124.680 121.223 -0.642 0.000 2.280 47 L HA 0.622 4.964 4.340 0.003 0.000 0.287 47 L C -0.476 176.129 176.870 -0.443 0.000 1.023 47 L CA 0.052 54.372 54.840 -0.866 0.000 0.819 47 L CB 1.263 42.329 42.059 -1.655 0.000 1.212 47 L HN 0.681 nan 8.230 nan 0.000 0.420 48 D N 4.234 124.483 120.400 -0.251 0.000 2.428 48 D HA 0.233 4.875 4.640 0.003 0.000 0.221 48 D C -0.740 175.596 176.300 0.060 0.000 1.123 48 D CA -0.117 53.822 54.000 -0.102 0.000 0.869 48 D CB 0.903 41.671 40.800 -0.053 0.000 1.032 48 D HN 0.304 nan 8.370 nan 0.000 0.506 49 V N 3.308 123.287 119.914 0.108 0.000 2.488 49 V HA 0.464 4.586 4.120 0.003 0.000 0.277 49 V C 0.849 177.061 176.094 0.195 0.000 1.046 49 V CA -0.106 62.367 62.300 0.289 0.000 0.986 49 V CB 0.549 32.568 31.823 0.327 0.000 0.989 49 V HN 0.869 nan 8.190 nan 0.000 0.475 50 A N 3.459 126.377 122.820 0.164 0.000 2.648 50 A HA -0.194 4.128 4.320 0.003 0.000 0.297 50 A C 1.517 179.132 177.584 0.051 0.000 1.467 50 A CA 0.827 52.910 52.037 0.076 0.000 0.731 50 A CB -2.006 17.081 19.000 0.144 0.000 1.085 50 A HN 1.093 nan 8.150 nan 0.000 0.437 51 T N -0.694 113.895 114.554 0.059 0.000 2.881 51 T HA 0.265 4.616 4.350 0.003 0.000 0.270 51 T C 2.426 177.145 174.700 0.031 0.000 1.068 51 T CA 2.834 64.976 62.100 0.070 0.000 1.131 51 T CB -0.704 68.235 68.868 0.118 0.000 0.871 51 T HN 2.632 nan 8.240 nan 0.000 0.479 52 G N 0.292 109.092 108.800 -0.000 0.000 2.672 52 G HA2 -0.333 3.628 3.960 0.003 0.000 0.332 52 G HA3 -0.333 3.628 3.960 0.003 0.000 0.332 52 G C 1.162 176.029 174.900 -0.056 0.000 1.213 52 G CA 0.346 45.418 45.100 -0.047 0.000 0.980 52 G HN 0.870 nan 8.290 nan 0.000 0.548 53 G N 0.525 109.229 108.800 -0.160 0.000 2.920 53 G HA2 0.487 4.449 3.960 0.003 0.000 0.208 53 G HA3 0.487 4.449 3.960 0.003 0.000 0.208 53 G C 1.733 176.597 174.900 -0.059 0.000 1.159 53 G CA 1.580 46.552 45.100 -0.215 0.000 0.784 53 G HN 2.539 nan 8.290 nan 0.000 0.535 54 G N -0.460 108.372 108.800 0.054 0.000 2.143 54 G HA2 -0.295 3.667 3.960 0.003 0.000 0.248 54 G HA3 -0.295 3.667 3.960 0.003 0.000 0.248 54 G C 0.821 175.942 174.900 0.368 0.000 0.991 54 G CA 0.736 45.986 45.100 0.250 0.000 0.689 54 G HN 0.505 nan 8.290 nan 0.000 0.522 55 H N -0.298 118.765 119.070 -0.012 0.000 2.357 55 H HA 0.097 4.655 4.556 0.003 0.000 0.301 55 H C 2.769 178.198 175.328 0.168 0.000 1.082 55 H CA 1.625 57.687 56.048 0.024 0.000 1.342 55 H CB -0.422 29.267 29.762 -0.122 0.000 1.389 55 H HN 0.349 nan 8.280 nan 0.000 0.511 56 V N 0.785 120.861 119.914 0.270 0.000 2.270 56 V HA -0.242 3.880 4.120 0.003 0.000 0.245 56 V C 2.681 178.969 176.094 0.323 0.000 1.043 56 V CA 1.650 64.118 62.300 0.279 0.000 1.014 56 V CB -1.198 30.742 31.823 0.195 0.000 0.645 56 V HN 0.535 nan 8.190 nan 0.000 0.447 57 A N 0.573 123.524 122.820 0.219 0.000 1.927 57 A HA -0.367 3.955 4.320 0.003 0.000 0.220 57 A C 2.063 179.779 177.584 0.220 0.000 1.185 57 A CA 2.699 54.843 52.037 0.180 0.000 0.639 57 A CB -1.018 18.060 19.000 0.130 0.000 0.820 57 A HN 0.647 nan 8.150 nan 0.000 0.451 58 N N -0.108 118.768 118.700 0.294 0.000 2.120 58 N HA -0.072 4.669 4.740 0.003 0.000 0.188 58 N C 1.728 177.331 175.510 0.156 0.000 1.024 58 N CA 1.949 55.154 53.050 0.258 0.000 0.852 58 N CB -0.367 38.399 38.487 0.464 0.000 1.003 58 N HN 0.392 nan 8.380 nan 0.000 0.424 59 A N -0.453 122.507 122.820 0.234 0.000 1.877 59 A HA -0.077 4.245 4.320 0.003 0.000 0.216 59 A C 1.981 179.664 177.584 0.166 0.000 1.186 59 A CA 1.221 53.364 52.037 0.176 0.000 0.620 59 A CB -1.097 17.990 19.000 0.145 0.000 0.822 59 A HN 0.382 nan 8.150 nan 0.000 0.443 60 F N 0.092 120.106 119.950 0.107 0.000 2.259 60 F HA 0.025 4.554 4.527 0.003 0.000 0.298 60 F C 2.726 178.571 175.800 0.075 0.000 1.088 60 F CA 0.614 58.692 58.000 0.131 0.000 1.358 60 F CB -0.442 38.596 39.000 0.062 0.000 1.040 60 F HN 0.259 nan 8.300 nan 0.000 0.505 61 A N 0.742 123.601 122.820 0.066 0.000 1.927 61 A HA -0.200 4.121 4.320 0.003 0.000 0.220 61 A C -0.273 177.140 177.584 -0.284 0.000 1.185 61 A CA 1.903 53.825 52.037 -0.191 0.000 0.639 61 A CB -2.051 16.642 19.000 -0.511 0.000 0.820 61 A HN 0.258 nan 8.150 nan 0.000 0.451 62 P HA 0.077 nan 4.420 nan 0.000 0.241 62 P C 0.190 177.073 177.300 -0.694 0.000 1.191 62 P CA 0.626 63.380 63.100 -0.577 0.000 0.771 62 P CB -0.052 31.175 31.700 -0.788 0.000 0.929 63 F N -1.342 118.582 119.950 -0.042 0.000 2.746 63 F HA 0.164 4.693 4.527 0.003 0.000 0.320 63 F C 1.040 176.841 175.800 0.001 0.000 1.097 63 F CA -0.423 57.559 58.000 -0.031 0.000 1.195 63 F CB 0.272 39.228 39.000 -0.073 0.000 1.056 63 F HN -0.260 nan 8.300 nan 0.000 0.562 64 V N -2.687 117.318 119.914 0.150 0.000 3.158 64 V HA 0.511 4.633 4.120 0.003 0.000 0.311 64 V C 0.729 176.854 176.094 0.052 0.000 1.181 64 V CA -1.065 61.307 62.300 0.120 0.000 1.054 64 V CB 2.093 34.026 31.823 0.183 0.000 1.085 64 V HN -0.010 nan 8.190 nan 0.000 0.446 65 K N 0.519 120.941 120.400 0.037 0.000 2.021 65 K HA 0.177 4.499 4.320 0.003 0.000 0.205 65 K C 0.785 177.403 176.600 0.030 0.000 1.047 65 K CA 1.243 57.544 56.287 0.023 0.000 0.943 65 K CB 0.159 32.668 32.500 0.016 0.000 0.725 65 K HN 0.577 nan 8.250 nan 0.000 0.439 66 K N 0.073 120.501 120.400 0.047 0.000 2.464 66 K HA 0.448 4.769 4.320 0.003 0.000 0.253 66 K C -1.845 174.781 176.600 0.043 0.000 0.933 66 K CA -0.820 55.492 56.287 0.041 0.000 0.801 66 K CB 2.183 34.710 32.500 0.046 0.000 1.271 66 K HN 0.038 nan 8.250 nan 0.000 0.430 67 V N 2.640 122.558 119.914 0.006 0.000 2.540 67 V HA 0.555 4.677 4.120 0.003 0.000 0.302 67 V C -0.498 175.553 176.094 -0.072 0.000 1.035 67 V CA -0.917 61.364 62.300 -0.032 0.000 0.873 67 V CB 2.049 33.848 31.823 -0.039 0.000 0.992 67 V HN 0.669 nan 8.190 nan 0.000 0.428 68 V N 3.891 123.755 119.914 -0.083 0.000 2.347 68 V HA 0.706 4.828 4.120 0.003 0.000 0.280 68 V C 0.499 176.540 176.094 -0.088 0.000 1.021 68 V CA -0.482 61.769 62.300 -0.082 0.000 0.847 68 V CB 1.460 33.243 31.823 -0.067 0.000 0.990 68 V HN 0.994 nan 8.190 nan 0.000 0.444 69 A N 5.473 128.244 122.820 -0.083 0.000 2.289 69 A HA 0.803 5.125 4.320 0.003 0.000 0.298 69 A C -1.028 176.695 177.584 0.231 0.000 1.208 69 A CA -0.250 51.811 52.037 0.041 0.000 0.845 69 A CB 0.374 19.381 19.000 0.011 0.000 1.125 69 A HN 0.771 nan 8.150 nan 0.000 0.517 70 F N 2.729 122.718 119.950 0.065 0.000 2.539 70 F HA 0.595 5.124 4.527 0.003 0.000 0.328 70 F C -0.930 174.925 175.800 0.092 0.000 1.148 70 F CA -0.621 57.447 58.000 0.113 0.000 0.940 70 F CB 1.452 40.535 39.000 0.139 0.000 1.194 70 F HN 0.633 nan 8.300 nan 0.000 0.438 71 D N 3.477 123.636 120.400 -0.401 0.000 2.752 71 D HA 0.318 4.960 4.640 0.003 0.000 0.313 71 D C 0.514 176.557 176.300 -0.428 0.000 1.225 71 D CA -0.423 53.336 54.000 -0.403 0.000 0.976 71 D CB 2.072 42.786 40.800 -0.142 0.000 1.443 71 D HN 0.597 nan 8.370 nan 0.000 0.515 72 L N -0.091 120.963 121.223 -0.282 0.000 2.109 72 L HA 0.028 4.370 4.340 0.003 0.000 0.207 72 L C 1.059 177.845 176.870 -0.140 0.000 1.086 72 L CA 1.176 55.886 54.840 -0.217 0.000 0.760 72 L CB 0.046 42.014 42.059 -0.151 0.000 0.910 72 L HN 0.485 nan 8.230 nan 0.000 0.437 73 T N -6.183 108.307 114.554 -0.106 0.000 2.906 73 T HA 0.435 4.787 4.350 0.003 0.000 0.295 73 T C 0.680 175.353 174.700 -0.045 0.000 1.061 73 T CA -0.070 61.990 62.100 -0.067 0.000 1.000 73 T CB 1.894 70.727 68.868 -0.060 0.000 1.103 73 T HN 0.053 nan 8.240 nan 0.000 0.486 74 E N 0.660 120.842 120.200 -0.029 0.000 2.204 74 E HA -0.034 4.318 4.350 0.003 0.000 0.195 74 E C 1.911 178.496 176.600 -0.025 0.000 0.990 74 E CA 2.259 58.649 56.400 -0.018 0.000 0.821 74 E CB -1.801 27.891 29.700 -0.013 0.000 0.750 74 E HN 0.986 nan 8.360 nan 0.000 0.477 75 D N 0.572 120.954 120.400 -0.031 0.000 2.104 75 D HA -0.090 4.552 4.640 0.003 0.000 0.194 75 D C 2.118 178.400 176.300 -0.030 0.000 0.994 75 D CA 1.659 55.640 54.000 -0.032 0.000 0.830 75 D CB -0.460 nan 40.800 nan 0.000 0.959 75 D HN 0.535 nan 8.370 nan 0.000 0.452 76 I N -0.270 120.280 120.570 -0.034 0.000 2.286 76 I HA -0.087 4.085 4.170 0.003 0.000 0.245 76 I C 2.708 178.825 176.117 -0.001 0.000 1.104 76 I CA 0.652 61.935 61.300 -0.028 0.000 1.397 76 I CB -0.149 37.823 38.000 -0.045 0.000 1.072 76 I HN 0.204 nan 8.210 nan 0.000 0.417 77 L N 1.038 122.265 121.223 0.008 0.000 2.201 77 L HA -0.197 4.145 4.340 0.003 0.000 0.212 77 L C 3.107 179.951 176.870 -0.045 0.000 1.105 77 L CA 1.368 56.235 54.840 0.045 0.000 0.775 77 L CB -0.963 41.145 42.059 0.082 0.000 0.913 77 L HN 0.230 nan 8.230 nan 0.000 0.440 78 K N 0.207 120.574 120.400 -0.054 0.000 2.026 78 K HA -0.109 4.213 4.320 0.003 0.000 0.208 78 K C 1.999 178.573 176.600 -0.044 0.000 1.048 78 K CA 1.840 58.080 56.287 -0.079 0.000 0.929 78 K CB -1.383 31.086 32.500 -0.051 0.000 0.713 78 K HN 0.118 nan 8.250 nan 0.000 0.439 79 V N 1.084 120.993 119.914 -0.008 0.000 2.282 79 V HA -0.263 3.859 4.120 0.003 0.000 0.249 79 V C 2.922 179.065 176.094 0.082 0.000 1.057 79 V CA 2.225 64.541 62.300 0.026 0.000 1.032 79 V CB -0.887 30.941 31.823 0.008 0.000 0.645 79 V HN 0.699 nan 8.190 nan 0.000 0.447 80 A N -0.111 122.765 122.820 0.095 0.000 1.898 80 A HA -0.236 4.086 4.320 0.003 0.000 0.216 80 A C 2.405 180.132 177.584 0.237 0.000 1.181 80 A CA 1.909 54.074 52.037 0.213 0.000 0.620 80 A CB -0.584 18.569 19.000 0.255 0.000 0.819 80 A HN 0.506 nan 8.150 nan 0.000 0.442 81 R N -0.239 120.236 120.500 -0.041 0.000 2.105 81 R HA -0.129 4.213 4.340 0.003 0.000 0.239 81 R C 2.200 178.475 176.300 -0.043 0.000 1.135 81 R CA 1.562 57.451 56.100 -0.351 0.000 0.967 81 R CB -0.402 29.401 30.300 -0.829 0.000 0.861 81 R HN 0.431 nan 8.270 nan 0.000 0.442 82 A N 0.483 123.312 122.820 0.015 0.000 1.873 82 A HA -0.170 4.152 4.320 0.003 0.000 0.215 82 A C 1.988 179.648 177.584 0.126 0.000 1.186 82 A CA 1.225 53.294 52.037 0.054 0.000 0.616 82 A CB -0.836 18.198 19.000 0.056 0.000 0.823 82 A HN 0.524 nan 8.150 nan 0.000 0.442 83 F N 0.744 120.739 119.950 0.075 0.000 2.095 83 F HA -0.180 4.349 4.527 0.004 0.000 0.298 83 F C 1.934 177.805 175.800 0.118 0.000 1.104 83 F CA 1.940 60.003 58.000 0.106 0.000 1.232 83 F CB -0.212 38.892 39.000 0.173 0.000 0.987 83 F HN 0.183 nan 8.300 nan 0.000 0.475 84 I N -0.052 120.637 120.570 0.199 0.000 2.353 84 I HA -0.209 3.963 4.170 0.003 0.000 0.248 84 I C 2.171 178.329 176.117 0.068 0.000 1.119 84 I CA 1.349 62.756 61.300 0.177 0.000 1.417 84 I CB -0.505 37.737 38.000 0.403 0.000 1.078 84 I HN 0.191 nan 8.210 nan 0.000 0.421 85 E N 0.778 121.016 120.200 0.063 0.000 2.158 85 E HA -0.093 4.259 4.350 0.003 0.000 0.191 85 E C 2.319 178.866 176.600 -0.087 0.000 0.982 85 E CA 0.938 57.339 56.400 0.002 0.000 0.823 85 E CB -0.244 29.471 29.700 0.025 0.000 0.766 85 E HN 0.548 nan 8.360 nan 0.000 0.468 86 G N 1.536 110.274 108.800 -0.103 0.000 2.470 86 G HA2 -0.226 3.736 3.960 0.003 0.000 0.220 86 G HA3 -0.226 3.736 3.960 0.003 0.000 0.220 86 G C 1.303 176.069 174.900 -0.223 0.000 1.121 86 G CA 0.601 45.618 45.100 -0.139 0.000 0.766 86 G HN 0.125 nan 8.290 nan 0.000 0.553 87 N N 0.086 118.595 118.700 -0.319 0.000 2.280 87 N HA 0.212 4.954 4.740 0.003 0.000 0.192 87 N C 1.595 176.783 175.510 -0.536 0.000 1.109 87 N CA 0.854 53.673 53.050 -0.383 0.000 0.855 87 N CB 0.729 38.961 38.487 -0.425 0.000 0.974 87 N HN 0.416 nan 8.380 nan 0.000 0.482 88 G N -0.122 108.408 108.800 -0.450 0.000 2.253 88 G HA2 -0.211 3.751 3.960 0.003 0.000 0.209 88 G HA3 -0.211 3.751 3.960 0.003 0.000 0.209 88 G C -0.433 174.238 174.900 -0.381 0.000 0.997 88 G CA -0.513 44.328 45.100 -0.432 0.000 0.640 88 G HN 0.536 nan 8.290 nan 0.000 0.496 89 H N 1.797 120.855 119.070 -0.020 0.000 2.969 89 H HA 0.496 5.054 4.556 0.003 0.000 0.269 89 H C 1.033 176.397 175.328 0.060 0.000 1.223 89 H CA -0.367 55.688 56.048 0.013 0.000 1.400 89 H CB 1.007 30.780 29.762 0.018 0.000 1.500 89 H HN 0.080 nan 8.280 nan 0.000 0.486 90 Q N 1.339 121.212 119.800 0.122 0.000 2.403 90 Q HA -0.032 4.310 4.340 0.003 0.000 0.203 90 Q C 0.755 176.837 176.000 0.137 0.000 0.932 90 Q CA 0.169 56.043 55.803 0.119 0.000 0.945 90 Q CB 0.718 29.494 28.738 0.064 0.000 1.045 90 Q HN 0.549 nan 8.270 nan 0.000 0.511 91 Q N -0.509 119.367 119.800 0.127 0.000 2.194 91 Q HA 0.206 4.548 4.340 0.003 0.000 0.214 91 Q C 0.382 176.410 176.000 0.047 0.000 0.838 91 Q CA -0.124 55.730 55.803 0.085 0.000 0.972 91 Q CB 1.036 29.811 28.738 0.062 0.000 1.131 91 Q HN 0.165 nan 8.270 nan 0.000 0.498 92 V N 2.273 122.202 119.914 0.025 0.000 2.686 92 V HA 0.155 4.277 4.120 0.003 0.000 0.295 92 V C 0.443 176.351 176.094 -0.310 0.000 1.055 92 V CA -0.164 62.029 62.300 -0.177 0.000 1.050 92 V CB 1.390 33.043 31.823 -0.284 0.000 0.984 92 V HN 0.440 nan 8.190 nan 0.000 0.482 93 E N 3.625 123.654 120.200 -0.283 0.000 2.146 93 E HA 0.309 4.661 4.350 0.003 0.000 0.282 93 E C -1.649 174.807 176.600 -0.240 0.000 0.989 93 E CA -0.559 55.761 56.400 -0.134 0.000 0.799 93 E CB 0.741 30.453 29.700 0.021 0.000 1.088 93 E HN 0.614 nan 8.360 nan 0.000 0.397 94 Y N 3.121 123.506 120.300 0.143 0.000 2.367 94 Y HA 0.378 4.930 4.550 0.003 0.000 0.342 94 Y C -0.285 175.724 175.900 0.183 0.000 0.979 94 Y CA -0.649 57.541 58.100 0.150 0.000 1.161 94 Y CB 1.436 39.962 38.460 0.110 0.000 1.155 94 Y HN 0.239 nan 8.280 nan 0.000 0.503 95 V N 3.850 123.978 119.914 0.357 0.000 2.656 95 V HA 0.322 4.444 4.120 0.003 0.000 0.307 95 V C -0.572 175.708 176.094 0.310 0.000 1.051 95 V CA -1.191 61.342 62.300 0.388 0.000 0.893 95 V CB 1.925 34.085 31.823 0.562 0.000 0.999 95 V HN 0.692 nan 8.190 nan 0.000 0.426 96 Q N 2.288 122.187 119.800 0.165 0.000 2.256 96 Q HA 0.685 5.027 4.340 0.003 0.000 0.254 96 Q C -0.076 175.905 176.000 -0.033 0.000 0.916 96 Q CA 0.190 55.982 55.803 -0.017 0.000 0.932 96 Q CB 1.599 30.335 28.738 -0.003 0.000 1.207 96 Q HN 1.079 nan 8.270 nan 0.000 0.426 97 G N 2.392 110.985 108.800 -0.344 0.000 2.320 97 G HA2 0.085 4.047 3.960 0.003 0.000 0.296 97 G HA3 0.085 4.047 3.960 0.003 0.000 0.296 97 G C -2.029 172.681 174.900 -0.316 0.000 1.306 97 G CA -0.722 44.280 45.100 -0.164 0.000 0.836 97 G HN 0.583 nan 8.290 nan 0.000 0.517 98 D N 0.079 120.494 120.400 0.025 0.000 2.256 98 D HA 0.554 5.196 4.640 0.003 0.000 0.240 98 D C 1.327 177.722 176.300 0.158 0.000 1.062 98 D CA 0.230 54.224 54.000 -0.011 0.000 0.832 98 D CB 1.878 42.664 40.800 -0.023 0.000 1.135 98 D HN 0.579 nan 8.370 nan 0.000 0.484 99 A N 3.807 126.633 122.820 0.010 0.000 2.125 99 A HA -0.147 4.175 4.320 0.003 0.000 0.219 99 A C 1.520 179.164 177.584 0.100 0.000 1.156 99 A CA 1.293 53.380 52.037 0.083 0.000 0.671 99 A CB -0.156 18.538 19.000 -0.510 0.000 0.794 99 A HN 0.708 nan 8.150 nan 0.000 0.459 100 E N -1.780 118.415 120.200 -0.009 0.000 2.452 100 E HA 0.104 4.456 4.350 0.003 0.000 0.197 100 E C 0.650 177.279 176.600 0.047 0.000 1.022 100 E CA 0.224 56.642 56.400 0.029 0.000 0.890 100 E CB 0.277 29.963 29.700 -0.022 0.000 0.918 100 E HN 0.418 nan 8.360 nan 0.000 0.496 104 F N 1.190 121.131 119.950 -0.015 0.000 2.538 104 F HA 0.554 5.083 4.527 0.003 0.000 0.325 104 F C 1.353 177.138 175.800 -0.025 0.000 1.066 104 F CA -0.511 57.487 58.000 -0.003 0.000 0.946 104 F CB 1.474 40.527 39.000 0.088 0.000 1.199 104 F HN -0.160 nan 8.300 nan 0.000 0.473 105 T N -1.530 113.106 114.554 0.138 0.000 2.856 105 T HA 0.192 4.544 4.350 0.003 0.000 0.306 105 T C -0.339 174.367 174.700 0.011 0.000 1.062 105 T CA -0.976 61.144 62.100 0.033 0.000 1.083 105 T CB 0.413 69.269 68.868 -0.019 0.000 0.984 105 T HN 0.315 nan 8.240 nan 0.000 0.542 106 D N 1.065 121.455 120.400 -0.016 0.000 2.400 106 D HA 0.111 4.753 4.640 0.003 0.000 0.238 106 D C 0.731 176.975 176.300 -0.093 0.000 1.157 106 D CA 0.242 54.219 54.000 -0.038 0.000 0.889 106 D CB -0.011 40.765 40.800 -0.040 0.000 1.199 106 D HN 0.793 nan 8.370 nan 0.000 0.436 107 E N -0.438 119.690 120.200 -0.120 0.000 2.360 107 E HA -0.321 4.031 4.350 0.003 0.000 0.238 107 E C 0.840 177.294 176.600 -0.243 0.000 1.186 107 E CA 0.271 56.568 56.400 -0.172 0.000 0.719 107 E CB -0.755 28.855 29.700 -0.150 0.000 1.236 107 E HN 0.416 nan 8.360 nan 0.000 0.386 108 R N -0.053 120.253 120.500 -0.324 0.000 2.156 108 R HA 0.103 4.445 4.340 0.003 0.000 0.207 108 R C 0.225 176.066 176.300 -0.765 0.000 1.040 108 R CA 0.570 56.311 56.100 -0.598 0.000 1.013 108 R CB 0.433 30.219 30.300 -0.856 0.000 0.931 108 R HN 0.021 nan 8.270 nan 0.000 0.465 109 F N -0.385 119.410 119.950 -0.258 0.000 2.450 109 F HA 0.304 4.833 4.527 0.003 0.000 0.332 109 F C 0.848 176.483 175.800 -0.276 0.000 1.093 109 F CA -0.831 57.021 58.000 -0.248 0.000 1.003 109 F CB 1.714 40.581 39.000 -0.223 0.000 1.151 109 F HN -0.037 nan 8.300 nan 0.000 0.474 110 H N 1.385 120.519 119.070 0.106 0.000 2.448 110 H HA 0.283 4.840 4.556 0.003 0.000 0.292 110 H C -0.085 175.279 175.328 0.059 0.000 1.035 110 H CA 1.038 57.121 56.048 0.058 0.000 1.349 110 H CB 0.224 30.014 29.762 0.046 0.000 1.425 110 H HN 0.248 nan 8.280 nan 0.000 0.539 111 I N 0.764 121.434 120.570 0.167 0.000 2.582 111 I HA 0.285 4.457 4.170 0.003 0.000 0.292 111 I C -1.080 174.977 176.117 -0.101 0.000 1.066 111 I CA -0.979 60.340 61.300 0.032 0.000 1.053 111 I CB 3.145 41.135 38.000 -0.016 0.000 1.241 111 I HN -0.219 nan 8.210 nan 0.000 0.421 112 V N 3.918 123.771 119.914 -0.102 0.000 2.384 112 V HA 0.468 4.590 4.120 0.003 0.000 0.287 112 V C 0.244 176.266 176.094 -0.121 0.000 1.020 112 V CA -0.437 61.763 62.300 -0.168 0.000 0.850 112 V CB 1.794 33.566 31.823 -0.084 0.000 0.987 112 V HN 0.903 nan 8.190 nan 0.000 0.436 113 T N 0.664 115.117 114.554 -0.170 0.000 2.918 113 T HA 0.696 5.048 4.350 0.003 0.000 0.286 113 T C -0.599 174.105 174.700 0.007 0.000 1.026 113 T CA -0.805 61.234 62.100 -0.101 0.000 1.031 113 T CB 1.761 70.499 68.868 -0.217 0.000 1.046 113 T HN 0.806 nan 8.240 nan 0.000 0.479 114 C N 2.761 122.086 119.300 0.041 0.000 2.928 114 C HA 0.688 5.150 4.460 0.003 0.000 0.396 114 C C -0.754 174.239 174.990 0.005 0.000 1.052 114 C CA -0.586 58.463 59.018 0.052 0.000 1.251 114 C CB 0.074 27.886 27.740 0.120 0.000 1.684 114 C HN 1.189 nan 8.230 nan 0.000 0.501 115 R N 5.237 125.742 120.500 0.008 0.000 2.480 115 R HA 0.633 4.975 4.340 0.003 0.000 0.306 115 R C 1.037 177.350 176.300 0.021 0.000 0.958 115 R CA -0.382 55.727 56.100 0.015 0.000 0.861 115 R CB 0.763 31.087 30.300 0.040 0.000 1.171 115 R HN 1.306 nan 8.270 nan 0.000 0.445 116 I N 1.322 121.925 120.570 0.055 0.000 6.450 116 I HA -0.342 3.829 4.170 0.003 0.000 0.126 116 I C -0.067 176.108 176.117 0.098 0.000 1.777 116 I CA 1.293 62.687 61.300 0.156 0.000 2.236 116 I CB -1.528 36.581 38.000 0.181 0.000 3.397 116 I HN 0.652 nan 8.210 nan 0.000 0.226 117 A N 0.800 123.544 122.820 -0.126 0.000 2.048 117 A HA 0.745 5.067 4.320 0.003 0.000 0.197 117 A C 2.243 179.270 177.584 -0.929 0.000 1.486 117 A CA 0.680 52.507 52.037 -0.349 0.000 1.029 117 A CB -0.190 18.682 19.000 -0.213 0.000 1.101 117 A HN 0.949 nan 8.150 nan 0.000 0.470 118 A N 0.771 123.074 122.820 -0.863 0.000 1.969 118 A HA -0.158 4.164 4.320 0.003 0.000 0.218 118 A C 1.890 179.208 177.584 -0.443 0.000 1.169 118 A CA 1.557 52.938 52.037 -1.092 0.000 0.635 118 A CB -1.109 17.807 19.000 -0.141 0.000 0.810 118 A HN 0.825 nan 8.150 nan 0.000 0.445 119 H N -1.842 117.157 119.070 -0.119 0.000 2.560 119 H HA -0.089 4.468 4.556 0.003 0.000 0.283 119 H C 0.999 176.172 175.328 -0.259 0.000 1.028 119 H CA 1.384 57.384 56.048 -0.080 0.000 1.221 119 H CB -0.504 29.211 29.762 -0.078 0.000 1.363 119 H HN 0.661 nan 8.280 nan 0.000 0.594 120 H N -0.026 118.760 119.070 -0.474 0.000 2.563 120 H HA 0.076 4.634 4.556 0.003 0.000 0.264 120 H C -0.021 175.334 175.328 0.046 0.000 0.957 120 H CA -0.279 55.655 56.048 -0.189 0.000 1.173 120 H CB 0.087 29.714 29.762 -0.224 0.000 1.420 120 H HN 0.153 nan 8.280 nan 0.000 0.551 121 F N 3.104 123.083 119.950 0.049 0.000 2.506 121 F HA 0.131 4.659 4.527 0.003 0.000 0.371 121 F C -1.197 174.471 175.800 -0.220 0.000 1.078 121 F CA -3.186 54.799 58.000 -0.025 0.000 1.195 121 F CB 0.447 39.466 39.000 0.032 0.000 1.099 121 F HN 0.020 nan 8.300 nan 0.000 0.548 122 P HA -0.134 nan 4.420 nan 0.000 0.220 122 P C -0.134 177.012 177.300 -0.256 0.000 1.148 122 P CA 1.356 64.147 63.100 -0.515 0.000 0.803 122 P CB 0.362 31.944 31.700 -0.198 0.000 0.782 123 N N -0.300 118.386 118.700 -0.022 0.000 2.841 123 N HA 0.146 4.888 4.740 0.003 0.000 0.257 123 N C -2.055 173.535 175.510 0.132 0.000 1.396 123 N CA -1.260 51.826 53.050 0.059 0.000 0.823 123 N CB 1.394 39.904 38.487 0.038 0.000 1.162 123 N HN 0.171 nan 8.380 nan 0.000 0.503 124 P HA -0.102 nan 4.420 nan 0.000 0.220 124 P C 1.214 178.651 177.300 0.229 0.000 1.148 124 P CA 0.796 64.087 63.100 0.318 0.000 0.803 124 P CB 0.487 32.248 31.700 0.101 0.000 0.782 125 A N 0.154 122.983 122.820 0.015 0.000 1.969 125 A HA -0.100 4.221 4.320 0.003 0.000 0.218 125 A C 2.459 180.078 177.584 0.059 0.000 1.169 125 A CA 1.751 53.789 52.037 0.002 0.000 0.635 125 A CB -1.382 17.575 19.000 -0.072 0.000 0.810 125 A HN 0.165 nan 8.150 nan 0.000 0.445 126 S N -0.981 114.766 115.700 0.079 0.000 2.383 126 S HA -0.095 4.377 4.470 0.003 0.000 0.227 126 S C 1.609 176.278 174.600 0.114 0.000 1.026 126 S CA 1.303 59.548 58.200 0.075 0.000 0.981 126 S CB -0.475 62.761 63.200 0.059 0.000 0.818 126 S HN 0.713 nan 8.310 nan 0.000 0.472 127 F N 2.896 122.882 119.950 0.060 0.000 2.102 127 F HA -0.118 4.411 4.527 0.003 0.000 0.298 127 F C 2.018 177.930 175.800 0.187 0.000 1.105 127 F CA 1.085 59.138 58.000 0.088 0.000 1.239 127 F CB -0.815 38.257 39.000 0.121 0.000 0.991 127 F HN -0.021 nan 8.300 nan 0.000 0.474 128 V N 0.925 120.700 119.914 -0.232 0.000 2.332 128 V HA -0.307 3.815 4.120 0.003 0.000 0.248 128 V C 2.739 178.849 176.094 0.028 0.000 1.055 128 V CA 2.113 64.297 62.300 -0.192 0.000 1.038 128 V CB -1.420 30.468 31.823 0.108 0.000 0.651 128 V HN 0.624 nan 8.190 nan 0.000 0.450 129 S N -0.628 115.087 115.700 0.025 0.000 2.406 129 S HA -0.160 4.312 4.470 0.003 0.000 0.228 129 S C 1.829 176.470 174.600 0.068 0.000 1.020 129 S CA 1.031 59.256 58.200 0.042 0.000 0.965 129 S CB -0.328 62.876 63.200 0.008 0.000 0.798 129 S HN 0.589 nan 8.310 nan 0.000 0.488 130 E N 1.986 122.207 120.200 0.035 0.000 2.072 130 E HA 0.029 4.381 4.350 0.003 0.000 0.191 130 E C 2.464 179.096 176.600 0.054 0.000 0.985 130 E CA 1.163 57.596 56.400 0.055 0.000 0.801 130 E CB -0.705 29.041 29.700 0.078 0.000 0.750 130 E HN 0.652 nan 8.360 nan 0.000 0.452 131 A N 0.815 123.623 122.820 -0.020 0.000 1.858 131 A HA -0.233 4.089 4.320 0.003 0.000 0.216 131 A C 2.168 179.845 177.584 0.156 0.000 1.190 131 A CA 1.614 53.666 52.037 0.025 0.000 0.617 131 A CB -1.063 17.857 19.000 -0.132 0.000 0.827 131 A HN 0.337 nan 8.150 nan 0.000 0.443 132 Y N 0.453 120.795 120.300 0.069 0.000 2.081 132 Y HA -0.316 4.236 4.550 0.003 0.000 0.280 132 Y C 2.604 178.416 175.900 -0.145 0.000 1.163 132 Y CA 2.599 60.553 58.100 -0.243 0.000 1.135 132 Y CB -0.327 37.839 38.460 -0.490 0.000 0.970 132 Y HN 0.348 nan 8.280 nan 0.000 0.498 133 R N 0.011 120.534 120.500 0.039 0.000 2.091 133 R HA -0.156 4.186 4.340 0.003 0.000 0.238 133 R C 2.089 178.365 176.300 -0.041 0.000 1.136 133 R CA 2.254 58.354 56.100 -0.001 0.000 0.959 133 R CB -0.628 29.709 30.300 0.061 0.000 0.856 133 R HN 0.438 nan 8.270 nan 0.000 0.437 134 V N -0.839 119.089 119.914 0.023 0.000 3.306 134 V HA 0.166 4.288 4.120 0.003 0.000 0.264 134 V C 1.010 177.139 176.094 0.057 0.000 1.149 134 V CA 0.441 62.795 62.300 0.091 0.000 1.143 134 V CB -0.391 31.584 31.823 0.252 0.000 0.767 134 V HN 0.043 nan 8.190 nan 0.000 0.476 135 L N 1.665 122.867 121.223 -0.035 0.000 2.426 135 L HA 0.282 4.624 4.340 0.003 0.000 0.271 135 L C 0.741 177.502 176.870 -0.181 0.000 1.169 135 L CA -0.023 54.770 54.840 -0.078 0.000 0.836 135 L CB 0.608 42.611 42.059 -0.093 0.000 1.112 135 L HN 0.190 nan 8.230 nan 0.000 0.465 136 K N 1.534 121.828 120.400 -0.177 0.000 2.319 136 K HA 0.071 4.393 4.320 0.003 0.000 0.265 136 K C -0.187 176.311 176.600 -0.170 0.000 1.000 136 K CA -0.479 55.690 56.287 -0.196 0.000 0.943 136 K CB 0.423 32.773 32.500 -0.250 0.000 0.950 136 K HN 0.248 nan 8.250 nan 0.000 0.485 137 K N 0.772 121.081 120.400 -0.151 0.000 2.451 137 K HA 0.088 4.409 4.320 0.003 0.000 0.280 137 K C 1.114 177.677 176.600 -0.061 0.000 1.020 137 K CA 0.667 56.881 56.287 -0.122 0.000 1.008 137 K CB 0.168 32.614 32.500 -0.088 0.000 0.917 137 K HN 0.975 nan 8.250 nan 0.000 0.478 138 G N 1.273 110.052 108.800 -0.035 0.000 2.179 138 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 138 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 138 G C 0.604 175.531 174.900 0.044 0.000 0.977 138 G CA 0.070 45.179 45.100 0.016 0.000 0.641 138 G HN 1.105 nan 8.290 nan 0.000 0.533 139 G N -0.569 108.244 108.800 0.022 0.000 2.616 139 G HA2 0.631 4.593 3.960 0.003 0.000 0.268 139 G HA3 0.631 4.593 3.960 0.003 0.000 0.268 139 G C 0.030 174.993 174.900 0.105 0.000 1.213 139 G CA 0.425 45.564 45.100 0.065 0.000 0.926 139 G HN 1.223 nan 8.290 nan 0.000 0.523 140 Q N -1.420 118.452 119.800 0.120 0.000 2.389 140 Q HA 0.616 4.958 4.340 0.003 0.000 0.277 140 Q C -1.572 174.480 176.000 0.087 0.000 1.082 140 Q CA -1.074 54.806 55.803 0.128 0.000 0.810 140 Q CB 2.302 31.098 28.738 0.096 0.000 1.374 140 Q HN 0.460 nan 8.270 nan 0.000 0.422 141 L N 2.661 123.897 121.223 0.021 0.000 2.289 141 L HA 0.506 4.847 4.340 0.003 0.000 0.285 141 L C -1.704 175.104 176.870 -0.104 0.000 1.049 141 L CA -0.467 54.301 54.840 -0.119 0.000 0.804 141 L CB 1.176 42.944 42.059 -0.486 0.000 1.195 141 L HN 0.757 nan 8.230 nan 0.000 0.428 142 L N 6.576 127.765 121.223 -0.056 0.000 2.318 142 L HA 0.481 4.823 4.340 0.003 0.000 0.277 142 L C -1.057 175.793 176.870 -0.034 0.000 1.008 142 L CA -0.463 54.364 54.840 -0.022 0.000 0.846 142 L CB 1.517 43.604 42.059 0.046 0.000 1.220 142 L HN 0.528 nan 8.230 nan 0.000 0.423 143 L N 4.980 126.153 121.223 -0.083 0.000 2.325 143 L HA 0.666 5.008 4.340 0.003 0.000 0.281 143 L C -0.886 175.906 176.870 -0.130 0.000 1.004 143 L CA -0.327 54.435 54.840 -0.129 0.000 0.823 143 L CB 1.890 43.781 42.059 -0.280 0.000 1.236 143 L HN 0.205 nan 8.230 nan 0.000 0.415 144 V N 4.671 124.539 119.914 -0.078 0.000 2.487 144 V HA 0.710 4.832 4.120 0.003 0.000 0.298 144 V C -0.845 175.240 176.094 -0.016 0.000 1.028 144 V CA -0.359 61.923 62.300 -0.029 0.000 0.860 144 V CB 1.718 33.549 31.823 0.013 0.000 0.991 144 V HN 0.834 nan 8.190 nan 0.000 0.427 145 D N 2.108 122.522 120.400 0.024 0.000 2.671 145 D HA 0.298 4.940 4.640 0.003 0.000 0.273 145 D C -1.014 175.386 176.300 0.166 0.000 1.264 145 D CA -0.600 53.476 54.000 0.127 0.000 0.788 145 D CB 1.616 42.522 40.800 0.176 0.000 1.324 145 D HN 0.397 nan 8.370 nan 0.000 0.424 146 N N 0.168 118.980 118.700 0.186 0.000 2.479 146 N HA 0.318 5.060 4.740 0.003 0.000 0.257 146 N C -0.400 175.257 175.510 0.246 0.000 1.232 146 N CA 0.138 53.298 53.050 0.183 0.000 0.920 146 N CB 0.815 39.381 38.487 0.132 0.000 1.105 146 N HN 0.389 nan 8.380 nan 0.000 0.444 147 S N -0.747 115.060 115.700 0.179 0.000 2.599 147 S HA 0.837 5.309 4.470 0.003 0.000 0.294 147 S C -0.561 174.068 174.600 0.048 0.000 1.094 147 S CA -1.070 57.257 58.200 0.211 0.000 0.931 147 S CB 2.029 65.351 63.200 0.204 0.000 1.093 147 S HN 0.653 nan 8.310 nan 0.000 0.488 148 A N 1.358 124.253 122.820 0.125 0.000 2.306 148 A HA 0.874 5.196 4.320 0.003 0.000 0.330 148 A C -2.898 174.747 177.584 0.102 0.000 1.146 148 A CA -2.243 49.837 52.037 0.072 0.000 0.827 148 A CB -0.137 18.995 19.000 0.221 0.000 1.178 148 A HN 0.614 nan 8.150 nan 0.000 0.490 149 P HA 0.081 nan 4.420 nan 0.000 0.269 149 P C 0.466 177.854 177.300 0.148 0.000 1.215 149 P CA -0.071 63.111 63.100 0.138 0.000 0.780 149 P CB 0.574 32.400 31.700 0.211 0.000 0.898 150 E N 0.710 120.980 120.200 0.117 0.000 2.110 150 E HA -0.145 4.207 4.350 0.003 0.000 0.193 150 E C 0.750 177.402 176.600 0.086 0.000 0.988 150 E CA 0.907 57.366 56.400 0.097 0.000 0.804 150 E CB -0.579 29.165 29.700 0.074 0.000 0.745 150 E HN 0.503 nan 8.360 nan 0.000 0.458 151 N N 2.071 120.826 118.700 0.093 0.000 2.447 151 N HA -0.100 4.642 4.740 0.003 0.000 0.263 151 N C 0.126 175.654 175.510 0.030 0.000 1.226 151 N CA 0.208 53.269 53.050 0.019 0.000 0.906 151 N CB 0.947 39.418 38.487 -0.026 0.000 1.060 151 N HN -0.155 nan 8.380 nan 0.000 0.468 152 D N 3.576 123.967 120.400 -0.015 0.000 2.097 152 D HA -0.089 4.553 4.640 0.003 0.000 0.195 152 D C 1.727 178.051 176.300 0.040 0.000 0.989 152 D CA 1.784 55.798 54.000 0.024 0.000 0.827 152 D CB -0.107 40.695 40.800 0.003 0.000 0.966 152 D HN 0.716 nan 8.370 nan 0.000 0.456 153 A N 0.036 122.809 122.820 -0.079 0.000 1.883 153 A HA -0.178 4.144 4.320 0.003 0.000 0.217 153 A C 1.902 179.609 177.584 0.205 0.000 1.186 153 A CA 1.184 53.202 52.037 -0.031 0.000 0.624 153 A CB -0.935 17.917 19.000 -0.247 0.000 0.822 153 A HN 0.185 nan 8.150 nan 0.000 0.444 154 F N 0.335 120.395 119.950 0.184 0.000 2.259 154 F HA -0.053 4.476 4.527 0.002 0.000 0.298 154 F C 2.075 178.161 175.800 0.477 0.000 1.088 154 F CA 0.720 58.954 58.000 0.389 0.000 1.358 154 F CB -0.952 38.194 39.000 0.243 0.000 1.040 154 F HN 0.354 nan 8.300 nan 0.000 0.505 155 D N 0.643 121.323 120.400 0.468 0.000 2.092 155 D HA -0.157 4.485 4.640 0.003 0.000 0.193 155 D C 2.262 178.760 176.300 0.330 0.000 0.994 155 D CA 1.474 55.690 54.000 0.359 0.000 0.828 155 D CB -0.338 40.590 40.800 0.213 0.000 0.963 155 D HN 0.060 nan 8.370 nan 0.000 0.450 156 V N 0.316 120.394 119.914 0.273 0.000 2.255 156 V HA -0.226 3.896 4.120 0.003 0.000 0.247 156 V C 2.408 178.683 176.094 0.301 0.000 1.051 156 V CA 1.980 64.415 62.300 0.225 0.000 1.018 156 V CB -0.879 31.052 31.823 0.180 0.000 0.641 156 V HN 0.246 nan 8.190 nan 0.000 0.445 157 F N 0.135 120.255 119.950 0.284 0.000 2.095 157 F HA -0.265 4.263 4.527 0.002 0.000 0.298 157 F C 2.343 178.245 175.800 0.170 0.000 1.104 157 F CA 2.113 60.291 58.000 0.298 0.000 1.232 157 F CB -0.654 38.628 39.000 0.469 0.000 0.987 157 F HN 0.264 nan 8.300 nan 0.000 0.475 158 Y N 1.421 121.728 120.300 0.012 0.000 2.145 158 Y HA -0.249 4.303 4.550 0.004 0.000 0.286 158 Y C 2.404 178.148 175.900 -0.260 0.000 1.145 158 Y CA 2.292 60.224 58.100 -0.280 0.000 1.148 158 Y CB -0.989 37.493 38.460 0.037 0.000 0.981 158 Y HN 0.087 nan 8.280 nan 0.000 0.507 159 N N -0.722 117.858 118.700 -0.199 0.000 2.244 159 N HA -0.222 4.520 4.740 0.003 0.000 0.183 159 N C 1.763 177.095 175.510 -0.297 0.000 1.016 159 N CA 1.424 54.317 53.050 -0.261 0.000 0.866 159 N CB -0.676 37.810 38.487 -0.002 0.000 0.980 159 N HN 0.531 nan 8.380 nan 0.000 0.430 160 Y N 1.969 122.082 120.300 -0.311 0.000 2.145 160 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 160 Y C 2.289 177.933 175.900 -0.426 0.000 1.145 160 Y CA 1.263 59.174 58.100 -0.315 0.000 1.148 160 Y CB -0.455 37.854 38.460 -0.251 0.000 0.981 160 Y HN -0.226 nan 8.280 nan 0.000 0.507 161 V N 0.747 120.353 119.914 -0.514 0.000 2.343 161 V HA -0.272 3.850 4.120 0.003 0.000 0.247 161 V C 2.383 178.185 176.094 -0.486 0.000 1.051 161 V CA 2.185 64.154 62.300 -0.551 0.000 1.036 161 V CB -0.612 30.786 31.823 -0.708 0.000 0.654 161 V HN 0.388 nan 8.190 nan 0.000 0.451 162 E N 0.205 120.000 120.200 -0.676 0.000 2.085 162 E HA -0.264 4.088 4.350 0.003 0.000 0.194 162 E C 2.196 178.399 176.600 -0.661 0.000 0.994 162 E CA 1.542 57.502 56.400 -0.734 0.000 0.801 162 E CB -0.257 28.629 29.700 -1.357 0.000 0.743 162 E HN 0.481 nan 8.360 nan 0.000 0.453 163 K N 1.027 121.071 120.400 -0.594 0.000 2.103 163 K HA -0.095 4.227 4.320 0.003 0.000 0.204 163 K C 1.873 178.242 176.600 -0.386 0.000 1.052 163 K CA 0.935 57.018 56.287 -0.340 0.000 0.945 163 K CB 0.070 32.440 32.500 -0.216 0.000 0.722 163 K HN -0.071 nan 8.250 nan 0.000 0.443 164 E N 0.315 120.186 120.200 -0.549 0.000 2.110 164 E HA -0.187 4.165 4.350 0.003 0.000 0.193 164 E C 1.952 178.314 176.600 -0.397 0.000 0.988 164 E CA 0.808 56.906 56.400 -0.503 0.000 0.804 164 E CB -0.105 29.214 29.700 -0.634 0.000 0.745 164 E HN 0.257 nan 8.360 nan 0.000 0.458 165 R N 0.989 121.216 120.500 -0.455 0.000 2.153 165 R HA -0.066 4.276 4.340 0.003 0.000 0.218 165 R C -0.300 175.720 176.300 -0.467 0.000 1.072 165 R CA 0.720 56.471 56.100 -0.582 0.000 0.990 165 R CB 0.320 29.976 30.300 -1.072 0.000 0.889 165 R HN -0.066 nan 8.270 nan 0.000 0.452 166 D N -1.168 119.029 120.400 -0.338 0.000 2.479 166 D HA 0.103 4.745 4.640 0.003 0.000 0.246 166 D C 0.616 176.870 176.300 -0.078 0.000 1.336 166 D CA -0.211 53.681 54.000 -0.179 0.000 0.967 166 D CB 0.508 41.255 40.800 -0.089 0.000 1.275 166 D HN 0.084 nan 8.370 nan 0.000 0.577 167 Y N 1.646 121.897 120.300 -0.081 0.000 2.256 167 Y HA -0.182 4.370 4.550 0.003 0.000 0.288 167 Y C 2.286 178.206 175.900 0.033 0.000 1.155 167 Y CA 1.955 60.029 58.100 -0.042 0.000 1.203 167 Y CB -0.823 37.602 38.460 -0.057 0.000 0.980 167 Y HN 0.578 nan 8.280 nan 0.000 0.530 168 S N -0.879 114.861 115.700 0.067 0.000 2.515 168 S HA -0.043 4.429 4.470 0.003 0.000 0.231 168 S C 0.693 175.486 174.600 0.321 0.000 0.987 168 S CA 0.513 58.794 58.200 0.136 0.000 0.936 168 S CB -1.163 62.065 63.200 0.047 0.000 0.766 168 S HN 0.828 nan 8.310 nan 0.000 0.528 169 H N 1.141 120.319 119.070 0.181 0.000 3.125 169 H HA 0.110 4.667 4.556 0.003 0.000 0.310 169 H C 1.001 176.395 175.328 0.110 0.000 0.980 169 H CA 1.140 57.252 56.048 0.107 0.000 1.422 169 H CB 0.297 30.038 29.762 -0.036 0.000 1.432 169 H HN 0.458 nan 8.280 nan 0.000 0.577 170 H N 4.100 122.920 119.070 -0.417 0.000 2.315 170 H HA 0.320 4.878 4.556 0.003 0.000 0.318 170 H C 0.179 175.195 175.328 -0.520 0.000 1.068 170 H CA 0.762 56.638 56.048 -0.288 0.000 1.465 170 H CB 0.597 30.317 29.762 -0.069 0.000 1.475 170 H HN 0.618 nan 8.280 nan 0.000 0.597 171 R N -0.032 120.039 120.500 -0.716 0.000 2.633 171 R HA 0.507 4.849 4.340 0.003 0.000 0.256 171 R C -1.886 174.079 176.300 -0.557 0.000 1.131 171 R CA -0.213 55.406 56.100 -0.801 0.000 0.994 171 R CB 1.195 30.772 30.300 -1.204 0.000 1.261 171 R HN 0.362 nan 8.270 nan 0.000 0.446 172 A N 4.023 126.736 122.820 -0.178 0.000 2.310 172 A HA 0.392 4.714 4.320 0.003 0.000 0.300 172 A C -1.087 176.471 177.584 -0.043 0.000 1.269 172 A CA -0.412 51.696 52.037 0.118 0.000 0.909 172 A CB -0.074 19.169 19.000 0.404 0.000 1.144 172 A HN 0.586 nan 8.150 nan 0.000 0.540 173 W N 2.269 123.669 121.300 0.167 0.000 2.215 173 W HA 0.425 5.087 4.660 0.005 0.000 0.342 173 W C 0.661 177.242 176.519 0.102 0.000 1.237 173 W CA -0.317 57.018 57.345 -0.016 0.000 1.283 173 W CB 0.770 29.942 29.460 -0.479 0.000 1.131 173 W HN 0.538 nan 8.180 nan 0.000 0.606 174 K N 1.362 121.935 120.400 0.289 0.000 2.219 174 K HA 0.075 4.397 4.320 0.003 0.000 0.258 174 K C 1.094 177.881 176.600 0.311 0.000 1.008 174 K CA -0.459 55.978 56.287 0.250 0.000 0.928 174 K CB 0.719 33.329 32.500 0.183 0.000 0.983 174 K HN 0.379 nan 8.250 nan 0.000 0.484 175 K N 0.628 121.198 120.400 0.283 0.000 2.063 175 K HA -0.192 4.130 4.320 0.003 0.000 0.208 175 K C 2.174 178.921 176.600 0.246 0.000 1.048 175 K CA 2.106 58.569 56.287 0.294 0.000 0.928 175 K CB -0.163 32.444 32.500 0.179 0.000 0.713 175 K HN 0.672 nan 8.250 nan 0.000 0.442 176 S N 1.285 117.088 115.700 0.171 0.000 2.399 176 S HA -0.165 4.307 4.470 0.003 0.000 0.231 176 S C 1.474 176.144 174.600 0.116 0.000 1.022 176 S CA 1.384 59.661 58.200 0.129 0.000 0.983 176 S CB -0.205 63.054 63.200 0.098 0.000 0.803 176 S HN 0.166 nan 8.310 nan 0.000 0.480 177 D N 0.778 121.244 120.400 0.110 0.000 2.117 177 D HA -0.024 4.618 4.640 0.003 0.000 0.198 177 D C 1.457 177.702 176.300 -0.091 0.000 0.982 177 D CA 0.928 54.934 54.000 0.010 0.000 0.828 177 D CB -0.426 40.415 40.800 0.068 0.000 0.967 177 D HN 0.609 nan 8.370 nan 0.000 0.464 178 W N 1.341 122.696 121.300 0.091 0.000 2.363 178 W HA -0.022 4.640 4.660 0.003 0.000 0.296 178 W C 2.399 178.936 176.519 0.031 0.000 1.212 178 W CA 0.170 57.541 57.345 0.044 0.000 1.260 178 W CB -0.398 29.109 29.460 0.077 0.000 1.131 178 W HN -0.061 nan 8.180 nan 0.000 0.530 179 L N 0.280 121.659 121.223 0.261 0.000 2.012 179 L HA -0.192 4.150 4.340 0.003 0.000 0.210 179 L C 1.515 178.456 176.870 0.119 0.000 1.073 179 L CA 1.228 56.166 54.840 0.164 0.000 0.748 179 L CB -0.981 41.152 42.059 0.122 0.000 0.891 179 L HN -0.110 nan 8.230 nan 0.000 0.431 183 E N 1.516 121.788 120.200 0.121 0.000 2.077 183 E HA -0.215 4.137 4.350 0.003 0.000 0.193 183 E C 1.500 178.104 176.600 0.007 0.000 0.989 183 E CA 1.743 58.184 56.400 0.068 0.000 0.800 183 E CB 0.211 29.941 29.700 0.051 0.000 0.746 183 E HN 0.434 nan 8.360 nan 0.000 0.452 184 E N -0.382 119.819 120.200 0.002 0.000 2.268 184 E HA -0.131 4.221 4.350 0.003 0.000 0.195 184 E C 1.663 178.203 176.600 -0.101 0.000 0.995 184 E CA 0.725 57.099 56.400 -0.042 0.000 0.836 184 E CB 0.044 29.725 29.700 -0.031 0.000 0.763 184 E HN 0.299 nan 8.360 nan 0.000 0.491 185 A N -0.234 122.525 122.820 -0.101 0.000 2.178 185 A HA 0.265 4.587 4.320 0.003 0.000 0.211 185 A C 1.788 178.947 177.584 -0.707 0.000 1.157 185 A CA 0.914 52.789 52.037 -0.270 0.000 0.780 185 A CB 0.045 19.001 19.000 -0.074 0.000 0.828 185 A HN 0.337 nan 8.150 nan 0.000 0.476 186 G N -2.175 106.341 108.800 -0.473 0.000 2.195 186 G HA2 -0.201 3.761 3.960 0.003 0.000 0.224 186 G HA3 -0.201 3.761 3.960 0.003 0.000 0.224 186 G C 0.039 174.798 174.900 -0.235 0.000 0.990 186 G CA -0.075 44.698 45.100 -0.545 0.000 0.639 186 G HN 0.271 nan 8.290 nan 0.000 0.514 187 F N 1.701 121.639 119.950 -0.019 0.000 2.496 187 F HA 0.493 5.022 4.527 0.003 0.000 0.344 187 F C 1.110 176.958 175.800 0.080 0.000 1.155 187 F CA 0.241 58.322 58.000 0.135 0.000 1.302 187 F CB 0.630 39.704 39.000 0.124 0.000 1.159 187 F HN 0.042 nan 8.300 nan 0.000 0.595 188 E N 2.643 123.032 120.200 0.316 0.000 2.114 188 E HA 0.255 4.607 4.350 0.003 0.000 0.266 188 E C -1.039 175.660 176.600 0.165 0.000 0.896 188 E CA -1.031 55.481 56.400 0.187 0.000 0.750 188 E CB 1.574 31.355 29.700 0.135 0.000 1.121 188 E HN 0.337 nan 8.360 nan 0.000 0.413 189 L N 3.040 124.337 121.223 0.123 0.000 2.485 189 L HA -0.016 4.326 4.340 0.003 0.000 0.275 189 L C 0.783 177.693 176.870 0.066 0.000 1.207 189 L CA 1.185 56.073 54.840 0.079 0.000 0.855 189 L CB 0.464 42.559 42.059 0.061 0.000 1.114 189 L HN 0.625 nan 8.230 nan 0.000 0.485 190 E N 2.096 122.329 120.200 0.056 0.000 2.207 190 E HA 0.177 4.529 4.350 0.003 0.000 0.197 190 E C -0.393 176.224 176.600 0.028 0.000 0.914 190 E CA 0.289 56.718 56.400 0.048 0.000 0.914 190 E CB 0.441 30.177 29.700 0.061 0.000 0.893 190 E HN 0.669 nan 8.360 nan 0.000 0.479 191 E N 0.719 120.939 120.200 0.034 0.000 2.292 191 E HA 0.390 4.742 4.350 0.003 0.000 0.272 191 E C -1.667 174.935 176.600 0.003 0.000 0.881 191 E CA -0.649 55.752 56.400 0.002 0.000 0.754 191 E CB 2.717 32.492 29.700 0.126 0.000 1.201 191 E HN -0.109 nan 8.360 nan 0.000 0.425 192 L N 2.951 124.105 121.223 -0.114 0.000 2.381 192 L HA 0.408 4.749 4.340 0.003 0.000 0.274 192 L C -1.567 175.149 176.870 -0.258 0.000 0.988 192 L CA -0.348 54.443 54.840 -0.082 0.000 0.824 192 L CB 1.180 43.206 42.059 -0.055 0.000 1.263 192 L HN 0.574 nan 8.230 nan 0.000 0.410 193 H N 4.050 123.060 119.070 -0.101 0.000 2.529 193 H HA 0.498 5.056 4.556 0.003 0.000 0.348 193 H C -1.048 174.016 175.328 -0.441 0.000 1.079 193 H CA -0.582 55.301 56.048 -0.275 0.000 1.198 193 H CB 1.832 31.454 29.762 -0.233 0.000 1.521 193 H HN 0.646 nan 8.280 nan 0.000 0.514 194 C N 4.154 123.158 119.300 -0.494 0.000 2.411 194 C HA 0.608 5.070 4.460 0.003 0.000 0.330 194 C C -0.237 174.290 174.990 -0.772 0.000 1.224 194 C CA -0.694 58.058 59.018 -0.444 0.000 1.770 194 C CB -0.565 27.032 27.740 -0.238 0.000 2.297 194 C HN 0.594 nan 8.230 nan 0.000 0.507 195 F N 0.769 120.616 119.950 -0.173 0.000 2.620 195 F HA 0.564 5.092 4.527 0.003 0.000 0.320 195 F C 0.346 175.887 175.800 -0.432 0.000 1.069 195 F CA -0.743 57.156 58.000 -0.168 0.000 0.953 195 F CB 1.244 40.203 39.000 -0.069 0.000 1.322 195 F HN 0.495 nan 8.300 nan 0.000 0.479 196 H N -0.231 118.964 119.070 0.207 0.000 2.637 196 H HA 0.497 5.055 4.556 0.003 0.000 0.363 196 H C -1.207 174.137 175.328 0.027 0.000 1.131 196 H CA -0.811 55.298 56.048 0.102 0.000 1.183 196 H CB 2.461 32.256 29.762 0.055 0.000 1.637 196 H HN 0.339 nan 8.280 nan 0.000 0.531 197 K N 1.408 121.839 120.400 0.051 0.000 2.378 197 K HA 0.348 4.670 4.320 0.003 0.000 0.252 197 K C -0.754 175.650 176.600 -0.327 0.000 0.931 197 K CA -0.636 55.514 56.287 -0.227 0.000 0.794 197 K CB 1.978 34.189 32.500 -0.481 0.000 1.181 197 K HN 0.696 nan 8.250 nan 0.000 0.425 198 T N 4.324 118.665 114.554 -0.356 0.000 2.743 198 T HA 0.467 4.819 4.350 0.003 0.000 0.293 198 T C -0.509 173.823 174.700 -0.614 0.000 0.945 198 T CA -0.016 61.881 62.100 -0.338 0.000 1.030 198 T CB -0.339 68.426 68.868 -0.172 0.000 0.912 198 T HN 0.428 nan 8.240 nan 0.000 0.483 199 F N 3.528 123.116 119.950 -0.604 0.000 2.404 199 F HA 0.392 4.922 4.527 0.004 0.000 0.345 199 F C 0.620 176.074 175.800 -0.577 0.000 1.110 199 F CA -1.312 56.255 58.000 -0.722 0.000 1.130 199 F CB 0.646 38.786 39.000 -1.434 0.000 1.129 199 F HN 0.285 nan 8.300 nan 0.000 0.500 200 I N 5.064 125.518 120.570 -0.192 0.000 2.363 200 I HA -0.054 4.117 4.170 0.003 0.000 0.292 200 I C 1.147 177.287 176.117 0.039 0.000 1.075 200 I CA -0.255 60.919 61.300 -0.210 0.000 1.333 200 I CB -0.528 37.348 38.000 -0.208 0.000 1.415 200 I HN 0.684 nan 8.210 nan 0.000 0.502 201 F N 5.567 125.488 119.950 -0.048 0.000 2.091 201 F HA -0.276 4.252 4.527 0.002 0.000 0.299 201 F C 2.219 178.185 175.800 0.277 0.000 1.103 201 F CA 2.029 60.184 58.000 0.259 0.000 1.228 201 F CB 0.222 39.363 39.000 0.235 0.000 0.984 201 F HN 0.551 nan 8.300 nan 0.000 0.477 202 E N 0.472 120.804 120.200 0.219 0.000 2.072 202 E HA -0.179 4.173 4.350 0.003 0.000 0.191 202 E C 1.847 178.453 176.600 0.009 0.000 0.985 202 E CA 1.791 58.245 56.400 0.091 0.000 0.801 202 E CB -0.374 29.426 29.700 0.166 0.000 0.750 202 E HN 0.433 nan 8.360 nan 0.000 0.452 203 D N -0.747 119.685 120.400 0.054 0.000 2.097 203 D HA -0.167 4.475 4.640 0.003 0.000 0.195 203 D C 1.547 177.891 176.300 0.073 0.000 0.989 203 D CA 1.009 55.039 54.000 0.050 0.000 0.827 203 D CB -0.770 40.067 40.800 0.062 0.000 0.966 203 D HN 0.329 nan 8.370 nan 0.000 0.456 204 W N 1.367 122.622 121.300 -0.076 0.000 2.338 204 W HA -0.250 4.412 4.660 0.002 0.000 0.304 204 W C 2.206 178.629 176.519 -0.159 0.000 1.212 204 W CA 1.017 58.327 57.345 -0.059 0.000 1.264 204 W CB -0.572 28.893 29.460 0.008 0.000 1.142 204 W HN -0.031 nan 8.180 nan 0.000 0.512 205 C N 0.656 119.748 119.300 -0.346 0.000 2.429 205 C HA -0.171 4.291 4.460 0.003 0.000 0.277 205 C C 2.304 177.076 174.990 -0.363 0.000 1.262 205 C CA 1.562 60.231 59.018 -0.581 0.000 1.733 205 C CB -1.252 26.121 27.740 -0.612 0.000 2.010 205 C HN 0.309 nan 8.230 nan 0.000 0.483 206 D N 0.089 120.363 120.400 -0.211 0.000 2.219 206 D HA -0.013 4.629 4.640 0.003 0.000 0.205 206 D C 1.534 177.757 176.300 -0.129 0.000 0.970 206 D CA 0.645 54.562 54.000 -0.138 0.000 0.851 206 D CB -0.242 40.517 40.800 -0.069 0.000 0.943 206 D HN 0.543 nan 8.370 nan 0.000 0.488 210 V N 1.873 121.673 119.914 -0.190 0.000 2.673 210 V HA 0.079 4.201 4.120 0.003 0.000 0.303 210 V C 1.502 177.523 176.094 -0.122 0.000 1.046 210 V CA 0.169 62.357 62.300 -0.187 0.000 1.126 210 V CB 0.646 32.312 31.823 -0.261 0.000 0.934 210 V HN 0.466 nan 8.190 nan 0.000 0.487 211 T N 0.929 115.426 114.554 -0.095 0.000 2.900 211 T HA 0.051 4.402 4.350 0.003 0.000 0.307 211 T C 1.489 176.166 174.700 -0.038 0.000 1.065 211 T CA 0.216 62.281 62.100 -0.059 0.000 1.105 211 T CB 1.016 69.855 68.868 -0.048 0.000 0.979 211 T HN 0.983 nan 8.240 nan 0.000 0.544 212 T N -1.014 113.530 114.554 -0.017 0.000 2.833 212 T HA -0.069 4.283 4.350 0.003 0.000 0.269 212 T C 2.128 176.842 174.700 0.023 0.000 1.054 212 T CA 1.709 63.815 62.100 0.010 0.000 1.135 212 T CB -1.126 67.753 68.868 0.019 0.000 0.869 212 T HN 0.896 nan 8.240 nan 0.000 0.466 213 E N 1.868 122.074 120.200 0.010 0.000 2.077 213 E HA -0.104 4.248 4.350 0.003 0.000 0.193 213 E C 2.025 178.636 176.600 0.017 0.000 0.989 213 E CA 1.893 58.302 56.400 0.015 0.000 0.800 213 E CB -0.811 28.892 29.700 0.004 0.000 0.746 213 E HN 0.718 nan 8.360 nan 0.000 0.452 214 K N 0.702 121.098 120.400 -0.008 0.000 2.057 214 K HA -0.070 4.252 4.320 0.003 0.000 0.206 214 K C 2.217 178.830 176.600 0.022 0.000 1.050 214 K CA 1.795 58.069 56.287 -0.022 0.000 0.935 214 K CB -0.101 32.355 32.500 -0.075 0.000 0.715 214 K HN 0.343 nan 8.250 nan 0.000 0.439 215 K N 0.022 120.442 120.400 0.034 0.000 2.032 215 K HA -0.236 4.085 4.320 0.003 0.000 0.209 215 K C 2.290 179.045 176.600 0.260 0.000 1.048 215 K CA 1.868 58.242 56.287 0.145 0.000 0.927 215 K CB -0.160 32.402 32.500 0.104 0.000 0.712 215 K HN 0.188 nan 8.250 nan 0.000 0.441 216 Q N 1.404 121.298 119.800 0.156 0.000 2.050 216 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 216 Q C 1.866 177.939 176.000 0.123 0.000 0.980 216 Q CA 1.828 57.711 55.803 0.133 0.000 0.840 216 Q CB -0.084 28.707 28.738 0.088 0.000 0.898 216 Q HN 0.309 nan 8.270 nan 0.000 0.424 217 E N -0.867 119.396 120.200 0.105 0.000 2.085 217 E HA -0.206 4.146 4.350 0.003 0.000 0.194 217 E C 1.797 178.491 176.600 0.157 0.000 0.994 217 E CA 1.228 57.691 56.400 0.104 0.000 0.801 217 E CB -0.167 29.570 29.700 0.060 0.000 0.743 217 E HN 0.390 nan 8.360 nan 0.000 0.453 218 L N 0.427 121.754 121.223 0.175 0.000 2.072 218 L HA -0.095 4.247 4.340 0.003 0.000 0.205 218 L C 2.414 179.432 176.870 0.247 0.000 1.079 218 L CA 2.051 57.031 54.840 0.234 0.000 0.752 218 L CB -0.848 41.352 42.059 0.236 0.000 0.906 218 L HN 0.051 nan 8.230 nan 0.000 0.436 219 S N -0.650 115.147 115.700 0.162 0.000 2.359 219 S HA -0.216 4.256 4.470 0.003 0.000 0.224 219 S C 1.744 176.329 174.600 -0.024 0.000 1.035 219 S CA 1.662 59.772 58.200 -0.150 0.000 1.018 219 S CB -0.474 62.613 63.200 -0.189 0.000 0.876 219 S HN 0.598 nan 8.310 nan 0.000 0.448 220 D N 0.255 120.694 120.400 0.064 0.000 2.123 220 D HA -0.091 4.551 4.640 0.003 0.000 0.196 220 D C 1.571 177.929 176.300 0.097 0.000 0.992 220 D CA 1.036 55.079 54.000 0.072 0.000 0.833 220 D CB -0.544 40.308 40.800 0.088 0.000 0.954 220 D HN 0.522 nan 8.370 nan 0.000 0.455 221 F N 1.488 121.458 119.950 0.032 0.000 2.075 221 F HA -0.149 4.379 4.527 0.001 0.000 0.297 221 F C 2.212 178.044 175.800 0.053 0.000 1.113 221 F CA 1.204 59.235 58.000 0.052 0.000 1.218 221 F CB -0.393 38.674 39.000 0.112 0.000 0.984 221 F HN -0.141 nan 8.300 nan 0.000 0.472 222 I N 0.466 121.036 120.570 0.001 0.000 2.163 222 I HA -0.337 3.835 4.170 0.003 0.000 0.243 222 I C 2.541 178.541 176.117 -0.195 0.000 1.085 222 I CA 1.864 63.111 61.300 -0.087 0.000 1.347 222 I CB -0.646 37.322 38.000 -0.054 0.000 1.044 222 I HN 0.156 nan 8.210 nan 0.000 0.408 223 K N 1.115 121.448 120.400 -0.112 0.000 2.103 223 K HA -0.206 4.116 4.320 0.003 0.000 0.207 223 K C 2.192 178.835 176.600 0.072 0.000 1.048 223 K CA 1.858 58.153 56.287 0.013 0.000 0.930 223 K CB -0.091 32.427 32.500 0.030 0.000 0.716 223 K HN 0.386 nan 8.250 nan 0.000 0.444 224 S N 0.331 115.989 115.700 -0.069 0.000 2.515 224 S HA -0.003 4.469 4.470 0.003 0.000 0.231 224 S C 0.361 174.866 174.600 -0.158 0.000 0.987 224 S CA 0.080 58.221 58.200 -0.097 0.000 0.936 224 S CB -0.103 63.013 63.200 -0.140 0.000 0.766 224 S HN 0.077 nan 8.310 nan 0.000 0.528 225 K N 2.855 123.118 120.400 -0.229 0.000 2.414 225 K HA 0.325 4.647 4.320 0.003 0.000 0.272 225 K C -2.529 174.061 176.600 -0.017 0.000 0.993 225 K CA -2.006 54.078 56.287 -0.339 0.000 0.964 225 K CB -0.480 31.655 32.500 -0.608 0.000 0.925 225 K HN 0.179 nan 8.250 nan 0.000 0.487 226 P HA 0.064 nan 4.420 nan 0.000 0.271 226 P C 0.647 178.085 177.300 0.231 0.000 1.233 226 P CA -0.085 63.074 63.100 0.098 0.000 0.789 226 P CB 0.337 32.126 31.700 0.147 0.000 0.951 227 T N -0.467 114.141 114.554 0.091 0.000 2.685 227 T HA -0.220 4.132 4.350 0.003 0.000 0.268 227 T C 1.691 176.495 174.700 0.172 0.000 1.034 227 T CA 2.113 64.245 62.100 0.053 0.000 1.149 227 T CB -0.666 68.188 68.868 -0.023 0.000 0.860 227 T HN 0.649 nan 8.240 nan 0.000 0.449 228 E N 0.494 120.806 120.200 0.187 0.000 2.118 228 E HA -0.194 4.158 4.350 0.003 0.000 0.195 228 E C 1.924 178.578 176.600 0.090 0.000 0.992 228 E CA 1.223 57.709 56.400 0.142 0.000 0.804 228 E CB -1.407 28.380 29.700 0.145 0.000 0.741 228 E HN 0.827 nan 8.360 nan 0.000 0.458 229 Y N -0.061 120.299 120.300 0.101 0.000 2.200 229 Y HA 0.035 4.588 4.550 0.005 0.000 0.290 229 Y C 2.374 178.296 175.900 0.037 0.000 1.137 229 Y CA 1.062 59.143 58.100 -0.032 0.000 1.163 229 Y CB -0.795 37.535 38.460 -0.217 0.000 0.988 229 Y HN 0.156 nan 8.280 nan 0.000 0.518 230 Y N 0.377 120.751 120.300 0.123 0.000 2.181 230 Y HA -0.284 4.267 4.550 0.002 0.000 0.288 230 Y C 2.444 178.367 175.900 0.039 0.000 1.146 230 Y CA 1.670 59.827 58.100 0.095 0.000 1.164 230 Y CB -0.698 37.798 38.460 0.060 0.000 0.982 230 Y HN 0.201 nan 8.280 nan 0.000 0.515 231 Q N -0.426 119.459 119.800 0.143 0.000 2.079 231 Q HA -0.209 4.133 4.340 0.003 0.000 0.200 231 Q C 2.196 178.116 176.000 -0.132 0.000 0.974 231 Q CA 1.539 57.349 55.803 0.011 0.000 0.840 231 Q CB -0.167 28.567 28.738 -0.007 0.000 0.898 231 Q HN 0.161 nan 8.270 nan 0.000 0.430 232 K N 0.771 120.978 120.400 -0.322 0.000 2.002 232 K HA -0.133 4.189 4.320 0.003 0.000 0.209 232 K C 1.031 177.233 176.600 -0.662 0.000 1.048 232 K CA 1.527 57.397 56.287 -0.695 0.000 0.930 232 K CB -0.168 31.439 32.500 -1.488 0.000 0.714 232 K HN 0.105 nan 8.250 nan 0.000 0.438 233 F N 1.225 121.093 119.950 -0.136 0.000 2.693 233 F HA 0.286 4.815 4.527 0.004 0.000 0.303 233 F C 0.011 175.859 175.800 0.080 0.000 1.097 233 F CA -0.220 57.794 58.000 0.022 0.000 1.330 233 F CB 0.309 39.376 39.000 0.112 0.000 1.067 233 F HN -0.125 nan 8.300 nan 0.000 0.565 234 K N 0.938 121.416 120.400 0.130 0.000 3.148 234 K HA -0.206 4.116 4.320 0.003 0.000 0.267 234 K C -0.261 176.444 176.600 0.174 0.000 0.996 234 K CA 0.399 56.758 56.287 0.119 0.000 0.737 234 K CB -2.190 30.353 32.500 0.073 0.000 1.308 234 K HN 0.395 nan 8.250 nan 0.000 0.470 235 I N 0.570 121.244 120.570 0.173 0.000 2.556 235 I HA 0.016 4.188 4.170 0.003 0.000 0.284 235 I C 0.800 177.024 176.117 0.178 0.000 1.114 235 I CA -0.385 60.979 61.300 0.106 0.000 1.418 235 I CB 0.795 38.645 38.000 -0.250 0.000 1.394 235 I HN -0.181 nan 8.210 nan 0.000 0.552 236 V N 7.587 127.612 119.914 0.185 0.000 2.448 236 V HA 0.366 4.488 4.120 0.003 0.000 0.295 236 V C -0.081 176.141 176.094 0.213 0.000 1.025 236 V CA -0.631 61.800 62.300 0.219 0.000 0.859 236 V CB 1.910 33.886 31.823 0.256 0.000 0.988 236 V HN 0.377 nan 8.190 nan 0.000 0.431 237 V N 4.753 124.786 119.914 0.197 0.000 2.495 237 V HA 0.515 4.636 4.120 0.003 0.000 0.298 237 V C -0.253 175.907 176.094 0.111 0.000 1.031 237 V CA -0.559 61.835 62.300 0.156 0.000 0.871 237 V CB 1.934 33.866 31.823 0.181 0.000 0.988 237 V HN 0.931 nan 8.190 nan 0.000 0.432 238 E N 3.027 123.284 120.200 0.096 0.000 2.224 238 E HA 0.372 4.724 4.350 0.003 0.000 0.265 238 E C -0.955 175.672 176.600 0.045 0.000 0.878 238 E CA -0.651 55.771 56.400 0.037 0.000 0.759 238 E CB 1.479 31.158 29.700 -0.035 0.000 1.164 238 E HN 0.747 nan 8.360 nan 0.000 0.414 239 D N 2.349 122.766 120.400 0.029 0.000 2.737 239 D HA -0.227 4.415 4.640 0.003 0.000 0.233 239 D C 0.854 177.178 176.300 0.039 0.000 1.155 239 D CA 1.731 55.748 54.000 0.030 0.000 0.667 239 D CB -1.323 39.494 40.800 0.028 0.000 1.060 239 D HN 1.000 nan 8.370 nan 0.000 0.427 240 G N -0.712 108.114 108.800 0.043 0.000 2.175 240 G HA2 -0.356 3.606 3.960 0.003 0.000 0.244 240 G HA3 -0.356 3.606 3.960 0.003 0.000 0.244 240 G C 0.295 175.217 174.900 0.037 0.000 0.982 240 G CA 0.290 45.414 45.100 0.041 0.000 0.641 240 G HN 0.679 nan 8.290 nan 0.000 0.527 241 R N 0.206 120.732 120.500 0.043 0.000 2.562 241 R HA 0.611 4.952 4.340 0.003 0.000 0.298 241 R C 0.230 176.528 176.300 -0.004 0.000 0.961 241 R CA -0.663 55.446 56.100 0.016 0.000 0.881 241 R CB 1.630 31.971 30.300 0.070 0.000 1.159 241 R HN 0.080 nan 8.270 nan 0.000 0.450 242 V N 5.600 125.403 119.914 -0.185 0.000 2.540 242 V HA -0.087 4.035 4.120 0.003 0.000 0.297 242 V C 0.411 176.490 176.094 -0.024 0.000 1.024 242 V CA 0.635 62.794 62.300 -0.235 0.000 1.105 242 V CB 0.534 31.964 31.823 -0.654 0.000 0.938 242 V HN 0.804 nan 8.190 nan 0.000 0.482 243 Y N 4.454 124.775 120.300 0.036 0.000 2.422 243 Y HA 0.247 4.799 4.550 0.003 0.000 0.291 243 Y C 1.254 177.269 175.900 0.191 0.000 1.144 243 Y CA 0.743 58.921 58.100 0.130 0.000 1.208 243 Y CB 0.627 39.143 38.460 0.093 0.000 1.195 243 Y HN 0.730 nan 8.280 nan 0.000 0.535 244 S N -0.234 115.523 115.700 0.095 0.000 2.596 244 S HA 0.653 5.125 4.470 0.003 0.000 0.270 244 S C -1.207 173.500 174.600 0.179 0.000 1.155 244 S CA -0.526 57.668 58.200 -0.009 0.000 0.827 244 S CB 1.740 64.891 63.200 -0.081 0.000 1.130 244 S HN 0.429 nan 8.310 nan 0.000 0.467 245 F N -1.090 118.894 119.950 0.056 0.000 2.662 245 F HA 0.821 5.350 4.527 0.004 0.000 0.312 245 F C -0.821 175.079 175.800 0.167 0.000 1.113 245 F CA -1.213 56.840 58.000 0.089 0.000 0.951 245 F CB 1.402 40.419 39.000 0.030 0.000 1.344 245 F HN 0.866 nan 8.300 nan 0.000 0.462 246 R N 0.834 121.541 120.500 0.345 0.000 2.514 246 R HA 0.773 5.115 4.340 0.003 0.000 0.301 246 R C -0.547 176.048 176.300 0.491 0.000 0.962 246 R CA -0.610 55.654 56.100 0.274 0.000 0.882 246 R CB 1.657 32.055 30.300 0.164 0.000 1.143 246 R HN 1.145 nan 8.270 nan 0.000 0.452 247 G N 1.538 110.633 108.800 0.492 0.000 2.600 247 G HA2 0.295 4.257 3.960 0.003 0.000 0.303 247 G HA3 0.295 4.257 3.960 0.003 0.000 0.303 247 G C -1.455 173.643 174.900 0.330 0.000 1.253 247 G CA -0.464 44.926 45.100 0.484 0.000 0.974 247 G HN 0.587 nan 8.290 nan 0.000 0.483 248 E N -0.783 119.502 120.200 0.142 0.000 2.212 248 E HA 0.589 4.941 4.350 0.003 0.000 0.268 248 E C -0.429 176.188 176.600 0.028 0.000 0.902 248 E CA -0.626 55.744 56.400 -0.050 0.000 0.779 248 E CB 1.700 31.322 29.700 -0.131 0.000 1.172 248 E HN 0.562 nan 8.360 nan 0.000 0.409 249 S N 3.716 119.433 115.700 0.029 0.000 2.632 249 S HA 0.750 5.222 4.470 0.003 0.000 0.289 249 S C -0.276 174.417 174.600 0.156 0.000 1.115 249 S CA -0.919 57.354 58.200 0.122 0.000 0.889 249 S CB 1.110 64.402 63.200 0.152 0.000 1.116 249 S HN 0.552 nan 8.310 nan 0.000 0.486 250 I N -0.750 119.915 120.570 0.158 0.000 2.828 250 I HA 0.857 5.029 4.170 0.003 0.000 0.302 250 I C -1.445 174.761 176.117 0.149 0.000 1.101 250 I CA -1.165 60.218 61.300 0.138 0.000 1.031 250 I CB 1.819 39.855 38.000 0.061 0.000 1.231 250 I HN 0.704 nan 8.210 nan 0.000 0.427 254 A N 3.378 126.179 122.820 -0.032 0.000 2.371 254 A HA 0.762 5.084 4.320 0.003 0.000 0.311 254 A C -1.212 176.463 177.584 0.151 0.000 1.068 254 A CA -0.750 51.290 52.037 0.004 0.000 0.744 254 A CB 1.650 20.520 19.000 -0.216 0.000 1.239 254 A HN 0.626 nan 8.150 nan 0.000 0.435 255 R N 1.118 121.773 120.500 0.258 0.000 2.407 255 R HA 0.457 4.799 4.340 0.003 0.000 0.303 255 R C -0.360 176.159 176.300 0.365 0.000 0.981 255 R CA -0.372 55.883 56.100 0.259 0.000 0.905 255 R CB 0.870 31.262 30.300 0.154 0.000 1.099 255 R HN 0.647 nan 8.270 nan 0.000 0.459 256 K N 5.764 126.304 120.400 0.234 0.000 2.284 256 K HA 0.319 4.641 4.320 0.003 0.000 0.287 256 K C -2.236 174.369 176.600 0.009 0.000 1.081 256 K CA -1.819 54.464 56.287 -0.007 0.000 0.910 256 K CB 0.745 33.048 32.500 -0.329 0.000 1.088 256 K HN 0.370 nan 8.250 nan 0.000 0.478 257 P HA -0.075 nan 4.420 nan 0.000 0.266 257 P C -0.506 176.799 177.300 0.009 0.000 1.193 257 P CA -0.026 63.102 63.100 0.046 0.000 0.770 257 P CB 0.641 32.379 31.700 0.063 0.000 0.836 258 T N 0.000 114.562 114.554 0.013 0.000 3.816 258 T HA 0.000 4.352 4.350 0.003 0.000 0.228 258 T CA 0.000 62.101 62.100 0.001 0.000 1.349 258 T CB 0.000 68.874 68.868 0.010 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658