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 2iik_1_A DATA FIRST_RESID 33 DATA SEQUENCE ASAADVVVVH GRRTAICRAG RGGFKDTTPD ELLSAVMTAV LKDVNLRPEQ DATA SEQUENCE LGDICVGNVL QPGAGAIMAR IAQFLSDIPE TVPLSTVNRQ CSSGLQAVAS DATA SEQUENCE IAGGIRNGSY DIGMACGVES MSLADXXXXX GNITSRLMEK EKARDCLIPM DATA SEQUENCE GITSENVAER FGISREKQDT FALASQQKAA RAQSKGCFQA EIVPVTTTVH DATA SEQUENCE DDKGTKRSIT VTQDEGIRPS TTMEGLAKLK PAFKKDGSTT AGNSSQVSDG DATA SEQUENCE AAAILLARRS KAEELGLPIL GVLRSYAVVG VPPDIMGIGP AYAIPVALQK DATA SEQUENCE AGLTVSDVDI FEINEAFASQ AAYCVEKLRL PPEKVNPLGG AVALGHPLGC DATA SEQUENCE TGARQVITLL NELKRRGKRA YGVVSMCIGT GMGAAAVFEY P 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.585 177.584 0.002 0.000 1.274 33 A CA 0.000 52.039 52.037 0.003 0.000 0.836 33 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 34 S N 0.555 116.258 115.700 0.005 0.000 2.610 34 S HA 0.615 5.168 4.470 0.139 0.000 0.273 34 S C 1.530 176.131 174.600 0.002 0.000 1.274 34 S CA 0.425 58.627 58.200 0.003 0.000 1.023 34 S CB 1.440 64.642 63.200 0.003 0.000 0.962 34 S HN 1.770 nan 8.310 nan 0.000 0.523 35 A N 3.411 126.232 122.820 0.001 0.000 2.024 35 A HA 0.134 4.537 4.320 0.139 0.000 0.220 35 A C 2.174 179.760 177.584 0.003 0.000 1.164 35 A CA 1.724 53.762 52.037 0.002 0.000 0.643 35 A CB -1.264 17.736 19.000 0.001 0.000 0.806 35 A HN 1.342 nan 8.150 nan 0.000 0.451 36 A N -0.338 122.483 122.820 0.002 0.000 2.208 36 A HA 0.154 4.558 4.320 0.139 0.000 0.209 36 A C 0.167 177.753 177.584 0.004 0.000 1.161 36 A CA 0.085 52.123 52.037 0.001 0.000 0.782 36 A CB -0.278 18.720 19.000 -0.003 0.000 0.816 36 A HN 0.406 nan 8.150 nan 0.000 0.477 37 D N 0.065 120.470 120.400 0.007 0.000 2.472 37 D HA 0.238 4.961 4.640 0.139 0.000 0.237 37 D C -0.159 176.152 176.300 0.018 0.000 1.141 37 D CA 0.415 54.422 54.000 0.011 0.000 0.875 37 D CB 1.024 41.832 40.800 0.014 0.000 1.192 37 D HN -0.022 nan 8.370 nan 0.000 0.450 38 V N 2.915 122.841 119.914 0.020 0.000 2.385 38 V HA 0.205 4.409 4.120 0.139 0.000 0.269 38 V C 0.484 176.610 176.094 0.052 0.000 1.043 38 V CA -0.552 61.768 62.300 0.033 0.000 0.906 38 V CB 1.063 32.903 31.823 0.027 0.000 0.995 38 V HN 0.372 nan 8.190 nan 0.000 0.467 39 V N 4.223 124.172 119.914 0.059 0.000 2.769 39 V HA 0.716 4.919 4.120 0.139 0.000 0.312 39 V C -0.229 175.919 176.094 0.090 0.000 1.058 39 V CA -0.714 61.630 62.300 0.072 0.000 0.952 39 V CB 1.994 33.844 31.823 0.045 0.000 1.019 39 V HN 0.405 nan 8.190 nan 0.000 0.445 40 V N 4.585 124.567 119.914 0.113 0.000 2.406 40 V HA 0.235 4.438 4.120 0.139 0.000 0.272 40 V C 1.058 177.197 176.094 0.075 0.000 1.043 40 V CA 0.111 62.470 62.300 0.098 0.000 0.915 40 V CB 1.049 32.932 31.823 0.099 0.000 0.988 40 V HN 0.867 nan 8.190 nan 0.000 0.466 41 V N 3.758 123.717 119.914 0.075 0.000 2.374 41 V HA 0.090 4.294 4.120 0.139 0.000 0.241 41 V C 0.484 176.669 176.094 0.152 0.000 1.034 41 V CA 1.336 63.688 62.300 0.086 0.000 1.037 41 V CB -0.288 31.580 31.823 0.074 0.000 0.682 41 V HN 1.006 nan 8.190 nan 0.000 0.463 42 H N -1.969 117.106 119.070 0.009 0.000 2.987 42 H HA 0.580 5.220 4.556 0.140 0.000 0.316 42 H C -0.594 174.733 175.328 -0.002 0.000 1.380 42 H CA -0.159 55.892 56.048 0.005 0.000 1.160 42 H CB 1.480 31.245 29.762 0.005 0.000 1.865 42 H HN 0.266 nan 8.280 nan 0.000 0.521 43 G N 2.162 110.552 108.800 -0.683 0.000 2.718 43 G HA2 0.631 4.675 3.960 0.139 0.000 0.295 43 G HA3 0.631 4.675 3.960 0.139 0.000 0.295 43 G C -1.594 172.964 174.900 -0.570 0.000 1.421 43 G CA -0.868 43.950 45.100 -0.470 0.000 0.902 43 G HN 0.475 nan 8.290 nan 0.000 0.501 44 R N -0.388 119.936 120.500 -0.293 0.000 2.774 44 R HA 0.659 5.083 4.340 0.139 0.000 0.272 44 R C -0.388 175.861 176.300 -0.084 0.000 1.000 44 R CA -0.851 55.153 56.100 -0.160 0.000 0.906 44 R CB 2.591 32.842 30.300 -0.081 0.000 1.227 44 R HN 0.990 nan 8.270 nan 0.000 0.468 45 R N -1.692 118.783 120.500 -0.041 0.000 2.774 45 R HA 0.538 4.961 4.340 0.139 0.000 0.272 45 R C -0.426 175.882 176.300 0.013 0.000 1.000 45 R CA -0.797 55.291 56.100 -0.020 0.000 0.906 45 R CB 1.189 31.474 30.300 -0.023 0.000 1.227 45 R HN 0.648 nan 8.270 nan 0.000 0.468 46 T N -0.810 113.765 114.554 0.035 0.000 2.828 46 T HA 0.524 4.957 4.350 0.139 0.000 0.290 46 T C 0.811 175.576 174.700 0.108 0.000 1.019 46 T CA -0.338 61.829 62.100 0.111 0.000 1.031 46 T CB 0.952 69.922 68.868 0.172 0.000 1.001 46 T HN 0.777 nan 8.240 nan 0.000 0.531 47 A N 1.335 124.233 122.820 0.130 0.000 2.492 47 A HA 0.482 4.885 4.320 0.139 0.000 0.236 47 A C 0.357 177.986 177.584 0.077 0.000 1.078 47 A CA -0.526 51.531 52.037 0.032 0.000 0.773 47 A CB -0.528 18.446 19.000 -0.043 0.000 1.023 47 A HN 0.841 nan 8.150 nan 0.000 0.504 48 I N 0.731 121.285 120.570 -0.026 0.000 2.336 48 I HA 0.286 4.539 4.170 0.139 0.000 0.292 48 I C -0.386 175.686 176.117 -0.075 0.000 0.991 48 I CA -0.282 61.018 61.300 -0.000 0.000 1.227 48 I CB 1.195 39.174 38.000 -0.036 0.000 1.366 48 I HN 0.504 nan 8.210 nan 0.000 0.466 49 C N 4.874 124.137 119.300 -0.062 0.000 2.529 49 C HA 0.486 5.029 4.460 0.139 0.000 0.329 49 C C 0.495 175.457 174.990 -0.046 0.000 1.194 49 C CA -0.989 57.945 59.018 -0.141 0.000 1.779 49 C CB 1.602 29.135 27.740 -0.345 0.000 2.322 49 C HN 0.717 nan 8.230 nan 0.000 0.500 50 R N 1.296 121.763 120.500 -0.056 0.000 2.537 50 R HA 0.423 4.847 4.340 0.139 0.000 0.280 50 R C 0.294 176.588 176.300 -0.011 0.000 1.058 50 R CA 0.058 56.142 56.100 -0.026 0.000 1.057 50 R CB 0.381 30.664 30.300 -0.029 0.000 0.973 50 R HN 0.891 nan 8.270 nan 0.000 0.438 51 A N 2.013 124.834 122.820 0.001 0.000 2.462 51 A HA 0.430 4.833 4.320 0.139 0.000 0.243 51 A C 1.397 178.981 177.584 -0.001 0.000 1.076 51 A CA 0.539 52.580 52.037 0.008 0.000 0.773 51 A CB 0.094 19.097 19.000 0.005 0.000 1.010 51 A HN 0.904 nan 8.150 nan 0.000 0.493 52 G N 0.943 109.743 108.800 -0.001 0.000 2.550 52 G HA2 -0.314 3.730 3.960 0.139 0.000 0.233 52 G HA3 -0.314 3.730 3.960 0.139 0.000 0.233 52 G C 1.073 175.966 174.900 -0.012 0.000 1.170 52 G CA 0.937 46.032 45.100 -0.009 0.000 0.693 52 G HN 1.351 nan 8.290 nan 0.000 0.512 53 R N 0.496 120.988 120.500 -0.013 0.000 2.419 53 R HA 0.537 4.960 4.340 0.139 0.000 0.235 53 R C 1.433 177.717 176.300 -0.026 0.000 0.899 53 R CA 0.984 57.074 56.100 -0.017 0.000 1.048 53 R CB 0.396 30.686 30.300 -0.016 0.000 1.182 53 R HN 1.119 nan 8.270 nan 0.000 0.544 54 G N -0.723 108.057 108.800 -0.033 0.000 2.525 54 G HA2 0.426 4.469 3.960 0.139 0.000 0.287 54 G HA3 0.426 4.469 3.960 0.139 0.000 0.287 54 G C 1.217 176.072 174.900 -0.075 0.000 1.350 54 G CA 0.002 45.061 45.100 -0.068 0.000 1.039 54 G HN 0.297 nan 8.290 nan 0.000 0.513 55 G N -1.310 107.390 108.800 -0.166 0.000 2.471 55 G HA2 -0.075 3.969 3.960 0.139 0.000 0.219 55 G HA3 -0.075 3.969 3.960 0.139 0.000 0.219 55 G C 0.955 175.843 174.900 -0.021 0.000 1.125 55 G CA 0.187 45.188 45.100 -0.165 0.000 0.775 55 G HN 0.434 nan 8.290 nan 0.000 0.548 56 F N 0.622 120.562 119.950 -0.018 0.000 2.641 56 F HA 0.182 4.793 4.527 0.139 0.000 0.302 56 F C 2.274 178.054 175.800 -0.034 0.000 1.098 56 F CA -0.285 57.702 58.000 -0.022 0.000 1.318 56 F CB 0.493 39.480 39.000 -0.022 0.000 1.035 56 F HN 0.151 nan 8.300 nan 0.000 0.551 57 K N -0.416 120.051 120.400 0.111 0.000 2.280 57 K HA -0.139 4.265 4.320 0.139 0.000 0.202 57 K C 0.171 176.760 176.600 -0.018 0.000 1.047 57 K CA 1.553 57.860 56.287 0.033 0.000 0.942 57 K CB -0.067 32.431 32.500 -0.004 0.000 0.739 57 K HN 0.096 nan 8.250 nan 0.000 0.457 58 D N 0.821 121.209 120.400 -0.019 0.000 2.440 58 D HA 0.084 4.807 4.640 0.139 0.000 0.216 58 D C -0.668 175.616 176.300 -0.027 0.000 1.150 58 D CA 0.165 54.100 54.000 -0.109 0.000 0.832 58 D CB 1.045 41.707 40.800 -0.229 0.000 0.992 58 D HN 0.067 nan 8.370 nan 0.000 0.502 59 T N 0.873 115.438 114.554 0.017 0.000 2.758 59 T HA 0.298 4.732 4.350 0.139 0.000 0.285 59 T C 0.482 175.150 174.700 -0.053 0.000 0.981 59 T CA -0.632 61.461 62.100 -0.012 0.000 0.965 59 T CB 1.476 70.322 68.868 -0.037 0.000 0.927 59 T HN 0.046 nan 8.240 nan 0.000 0.448 60 T N 2.238 116.763 114.554 -0.049 0.000 2.926 60 T HA 0.176 4.609 4.350 0.139 0.000 0.307 60 T C -1.343 173.308 174.700 -0.082 0.000 1.059 60 T CA -1.454 60.616 62.100 -0.050 0.000 1.122 60 T CB 0.638 69.488 68.868 -0.029 0.000 0.972 60 T HN 0.216 nan 8.240 nan 0.000 0.545 61 P HA -0.132 nan 4.420 nan 0.000 0.218 61 P C 1.062 178.311 177.300 -0.085 0.000 1.149 61 P CA 1.297 64.345 63.100 -0.087 0.000 0.817 61 P CB -0.026 31.639 31.700 -0.058 0.000 0.785 62 D N 0.440 120.803 120.400 -0.060 0.000 2.182 62 D HA -0.201 4.522 4.640 0.139 0.000 0.201 62 D C 1.667 177.928 176.300 -0.064 0.000 0.986 62 D CA 1.217 55.187 54.000 -0.050 0.000 0.847 62 D CB -0.935 39.851 40.800 -0.023 0.000 0.942 62 D HN 0.187 nan 8.370 nan 0.000 0.467 63 E N 0.350 120.502 120.200 -0.080 0.000 2.072 63 E HA -0.028 4.405 4.350 0.139 0.000 0.190 63 E C 2.533 179.045 176.600 -0.147 0.000 0.982 63 E CA 0.279 56.623 56.400 -0.094 0.000 0.803 63 E CB -0.142 29.504 29.700 -0.089 0.000 0.755 63 E HN 0.411 nan 8.360 nan 0.000 0.453 64 L N 0.480 121.576 121.223 -0.213 0.000 2.017 64 L HA -0.198 4.225 4.340 0.139 0.000 0.208 64 L C 2.644 179.419 176.870 -0.158 0.000 1.073 64 L CA 0.721 55.397 54.840 -0.273 0.000 0.745 64 L CB -0.485 41.376 42.059 -0.330 0.000 0.894 64 L HN 0.141 nan 8.230 nan 0.000 0.432 65 L N -0.672 120.480 121.223 -0.118 0.000 2.093 65 L HA -0.176 4.247 4.340 0.139 0.000 0.208 65 L C 2.746 179.572 176.870 -0.073 0.000 1.085 65 L CA 1.756 56.545 54.840 -0.086 0.000 0.755 65 L CB -0.538 41.477 42.059 -0.074 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 S N -0.837 114.821 115.700 -0.070 0.000 2.368 66 S HA -0.192 4.362 4.470 0.139 0.000 0.225 66 S C 2.190 176.763 174.600 -0.045 0.000 1.030 66 S CA 1.238 59.407 58.200 -0.052 0.000 0.999 66 S CB -0.451 62.726 63.200 -0.038 0.000 0.844 66 S HN 0.642 nan 8.310 nan 0.000 0.459 67 A N 0.934 123.721 122.820 -0.054 0.000 1.940 67 A HA -0.085 4.318 4.320 0.139 0.000 0.219 67 A C 2.365 179.934 177.584 -0.026 0.000 1.176 67 A CA 2.175 54.190 52.037 -0.037 0.000 0.631 67 A CB -1.050 17.921 19.000 -0.048 0.000 0.814 67 A HN 0.855 nan 8.150 nan 0.000 0.446 68 V N -3.440 116.451 119.914 -0.039 0.000 2.535 68 V HA -0.109 4.094 4.120 0.139 0.000 0.246 68 V C 2.318 178.394 176.094 -0.029 0.000 1.045 68 V CA 1.531 63.812 62.300 -0.032 0.000 1.058 68 V CB -0.946 30.851 31.823 -0.043 0.000 0.689 68 V HN 0.457 nan 8.190 nan 0.000 0.461 69 M N 0.948 120.525 119.600 -0.038 0.000 2.086 69 M HA -0.154 4.410 4.480 0.139 0.000 0.261 69 M C 2.393 178.682 176.300 -0.019 0.000 1.067 69 M CA 2.532 57.810 55.300 -0.036 0.000 1.116 69 M CB -0.917 31.652 32.600 -0.053 0.000 1.348 69 M HN 0.426 nan 8.290 nan 0.000 0.407 70 T N 0.898 115.443 114.554 -0.015 0.000 2.684 70 T HA -0.136 4.298 4.350 0.139 0.000 0.267 70 T C 1.874 176.582 174.700 0.014 0.000 1.036 70 T CA 1.668 63.767 62.100 -0.002 0.000 1.148 70 T CB -0.359 68.508 68.868 -0.001 0.000 0.863 70 T HN 0.511 nan 8.240 nan 0.000 0.436 71 A N 0.799 123.630 122.820 0.019 0.000 1.898 71 A HA -0.025 4.379 4.320 0.139 0.000 0.216 71 A C 2.589 180.221 177.584 0.080 0.000 1.181 71 A CA 1.274 53.338 52.037 0.044 0.000 0.620 71 A CB -0.943 18.083 19.000 0.043 0.000 0.819 71 A HN 0.356 nan 8.150 nan 0.000 0.442 72 V N 0.166 120.122 119.914 0.069 0.000 2.343 72 V HA -0.256 3.947 4.120 0.139 0.000 0.247 72 V C 2.573 178.739 176.094 0.120 0.000 1.051 72 V CA 1.972 64.352 62.300 0.132 0.000 1.036 72 V CB -0.802 31.049 31.823 0.047 0.000 0.654 72 V HN 0.560 nan 8.190 nan 0.000 0.451 73 L N -0.246 121.008 121.223 0.053 0.000 2.017 73 L HA -0.188 4.235 4.340 0.139 0.000 0.208 73 L C 2.797 179.682 176.870 0.024 0.000 1.073 73 L CA 1.719 56.576 54.840 0.029 0.000 0.745 73 L CB -0.814 41.249 42.059 0.007 0.000 0.894 73 L HN 0.196 nan 8.230 nan 0.000 0.432 74 K N -0.759 119.656 120.400 0.025 0.000 2.057 74 K HA -0.170 4.233 4.320 0.139 0.000 0.207 74 K C 1.714 178.316 176.600 0.003 0.000 1.049 74 K CA 1.479 57.775 56.287 0.015 0.000 0.931 74 K CB -0.817 31.694 32.500 0.018 0.000 0.714 74 K HN 0.426 nan 8.250 nan 0.000 0.440 75 D N 0.368 120.778 120.400 0.016 0.000 2.123 75 D HA -0.113 4.610 4.640 0.139 0.000 0.196 75 D C 1.801 178.024 176.300 -0.129 0.000 0.992 75 D CA 1.824 55.792 54.000 -0.053 0.000 0.833 75 D CB -0.253 40.521 40.800 -0.043 0.000 0.954 75 D HN 0.388 nan 8.370 nan 0.000 0.455 76 V N -2.151 117.713 119.914 -0.083 0.000 3.647 76 V HA 0.186 4.389 4.120 0.139 0.000 0.279 76 V C 0.449 176.522 176.094 -0.036 0.000 1.314 76 V CA 0.156 62.410 62.300 -0.077 0.000 1.125 76 V CB -0.704 31.094 31.823 -0.040 0.000 0.907 76 V HN 0.041 nan 8.190 nan 0.000 0.434 77 N N 0.013 118.700 118.700 -0.022 0.000 2.738 77 N HA -0.211 4.613 4.740 0.139 0.000 0.249 77 N C -0.674 174.831 175.510 -0.007 0.000 1.047 77 N CA 0.855 53.898 53.050 -0.013 0.000 0.707 77 N CB -1.659 36.818 38.487 -0.017 0.000 0.937 77 N HN 0.723 nan 8.380 nan 0.000 0.545 78 L N 0.920 122.141 121.223 -0.003 0.000 2.292 78 L HA 0.417 4.841 4.340 0.139 0.000 0.284 78 L C 0.538 177.406 176.870 -0.002 0.000 1.065 78 L CA -0.365 54.474 54.840 -0.001 0.000 0.806 78 L CB 0.696 42.756 42.059 0.002 0.000 1.175 78 L HN 0.136 nan 8.230 nan 0.000 0.431 79 R N 6.101 126.600 120.500 -0.002 0.000 2.502 79 R HA 0.007 4.431 4.340 0.139 0.000 0.292 79 R C -1.576 174.720 176.300 -0.007 0.000 0.998 79 R CA -0.908 55.191 56.100 -0.002 0.000 1.056 79 R CB 0.158 30.457 30.300 -0.000 0.000 0.939 79 R HN 0.551 nan 8.270 nan 0.000 0.411 80 P HA -0.245 nan 4.420 nan 0.000 0.216 80 P C 0.844 178.130 177.300 -0.024 0.000 1.153 80 P CA 1.255 64.344 63.100 -0.018 0.000 0.858 80 P CB 0.123 31.815 31.700 -0.014 0.000 0.789 81 E N -0.050 120.142 120.200 -0.012 0.000 2.472 81 E HA -0.193 4.240 4.350 0.139 0.000 0.200 81 E C 1.393 177.985 176.600 -0.014 0.000 1.046 81 E CA 0.895 57.288 56.400 -0.012 0.000 0.871 81 E CB -0.835 28.865 29.700 0.001 0.000 0.806 81 E HN 0.370 nan 8.360 nan 0.000 0.533 82 Q N 0.605 120.396 119.800 -0.014 0.000 2.369 82 Q HA 0.088 4.512 4.340 0.139 0.000 0.206 82 Q C 0.884 176.868 176.000 -0.027 0.000 0.963 82 Q CA 0.306 56.103 55.803 -0.011 0.000 0.894 82 Q CB -0.021 28.714 28.738 -0.005 0.000 0.965 82 Q HN 0.395 nan 8.270 nan 0.000 0.475 83 L N 0.820 122.013 121.223 -0.051 0.000 2.462 83 L HA 0.027 4.450 4.340 0.139 0.000 0.272 83 L C 1.563 178.352 176.870 -0.134 0.000 1.166 83 L CA -0.153 54.629 54.840 -0.097 0.000 0.880 83 L CB 0.576 42.570 42.059 -0.108 0.000 1.142 83 L HN 0.120 nan 8.230 nan 0.000 0.473 84 G N 1.801 110.473 108.800 -0.214 0.000 2.464 84 G HA2 -0.065 3.979 3.960 0.139 0.000 0.217 84 G HA3 -0.065 3.979 3.960 0.139 0.000 0.217 84 G C 0.090 174.669 174.900 -0.535 0.000 1.138 84 G CA 0.356 45.281 45.100 -0.292 0.000 0.793 84 G HN 0.644 nan 8.290 nan 0.000 0.539 85 D N -1.662 118.364 120.400 -0.623 0.000 2.683 85 D HA 0.351 5.075 4.640 0.139 0.000 0.246 85 D C -1.443 174.665 176.300 -0.320 0.000 1.238 85 D CA -0.616 53.091 54.000 -0.489 0.000 0.759 85 D CB 1.277 41.638 40.800 -0.732 0.000 1.349 85 D HN -0.052 nan 8.370 nan 0.000 0.426 86 I N 1.205 121.654 120.570 -0.202 0.000 2.498 86 I HA 0.424 4.677 4.170 0.139 0.000 0.290 86 I C -0.578 175.479 176.117 -0.100 0.000 1.032 86 I CA -0.936 60.277 61.300 -0.144 0.000 1.073 86 I CB 2.041 39.960 38.000 -0.135 0.000 1.251 86 I HN 0.302 nan 8.210 nan 0.000 0.426 87 C N 7.216 126.472 119.300 -0.074 0.000 2.340 87 C HA 0.733 5.277 4.460 0.139 0.000 0.323 87 C C -0.377 174.591 174.990 -0.037 0.000 1.260 87 C CA -0.226 58.767 59.018 -0.042 0.000 1.464 87 C CB 0.689 28.417 27.740 -0.020 0.000 2.156 87 C HN 0.571 nan 8.230 nan 0.000 0.476 88 V N 5.976 125.871 119.914 -0.031 0.000 2.409 88 V HA 0.630 4.833 4.120 0.139 0.000 0.291 88 V C 0.960 177.046 176.094 -0.014 0.000 1.020 88 V CA -0.153 62.130 62.300 -0.028 0.000 0.848 88 V CB 1.411 33.212 31.823 -0.037 0.000 0.990 88 V HN 1.094 nan 8.190 nan 0.000 0.430 89 G N 3.452 112.247 108.800 -0.007 0.000 2.390 89 G HA2 0.468 4.512 3.960 0.139 0.000 0.270 89 G HA3 0.468 4.512 3.960 0.139 0.000 0.270 89 G C -0.430 174.470 174.900 0.000 0.000 1.211 89 G CA -0.189 44.914 45.100 0.006 0.000 0.842 89 G HN 0.710 nan 8.290 nan 0.000 0.519 90 N N 1.306 120.008 118.700 0.003 0.000 2.710 90 N HA 0.104 4.928 4.740 0.139 0.000 0.257 90 N C -0.150 175.361 175.510 0.001 0.000 1.140 90 N CA -0.592 52.456 53.050 -0.003 0.000 0.953 90 N CB 2.074 40.554 38.487 -0.011 0.000 1.664 90 N HN 0.117 nan 8.380 nan 0.000 0.497 91 V N 2.732 122.643 119.914 -0.004 0.000 2.908 91 V HA 0.164 4.367 4.120 0.139 0.000 0.240 91 V C 1.839 177.932 176.094 -0.002 0.000 1.117 91 V CA 0.603 62.903 62.300 -0.000 0.000 1.133 91 V CB 0.050 31.870 31.823 -0.006 0.000 0.857 91 V HN 0.615 nan 8.190 nan 0.000 0.478 92 L N -0.587 120.631 121.223 -0.009 0.000 2.554 92 L HA 0.198 4.622 4.340 0.139 0.000 0.225 92 L C 0.970 177.837 176.870 -0.005 0.000 1.104 92 L CA 0.173 55.009 54.840 -0.007 0.000 0.866 92 L CB -0.021 42.030 42.059 -0.012 0.000 1.047 92 L HN 0.299 nan 8.230 nan 0.000 0.468 93 Q N 1.385 121.181 119.800 -0.007 0.000 2.417 93 Q HA 0.227 4.651 4.340 0.139 0.000 0.241 93 Q C -2.108 173.892 176.000 -0.000 0.000 1.008 93 Q CA -1.747 54.053 55.803 -0.005 0.000 0.901 93 Q CB 0.101 28.834 28.738 -0.008 0.000 1.259 93 Q HN -0.059 nan 8.270 nan 0.000 0.489 94 P HA 0.010 nan 4.420 nan 0.000 0.264 94 P C 0.394 177.697 177.300 0.005 0.000 1.193 94 P CA 0.587 63.690 63.100 0.004 0.000 0.763 94 P CB 0.204 31.907 31.700 0.005 0.000 0.810 95 G N 3.304 112.107 108.800 0.006 0.000 2.203 95 G HA2 -0.107 3.937 3.960 0.139 0.000 0.263 95 G HA3 -0.107 3.937 3.960 0.139 0.000 0.263 95 G C 0.701 175.604 174.900 0.006 0.000 1.012 95 G CA 0.587 45.691 45.100 0.007 0.000 0.749 95 G HN 1.020 nan 8.290 nan 0.000 0.512 96 A N -1.748 121.074 122.820 0.005 0.000 2.832 96 A HA 0.361 4.764 4.320 0.139 0.000 0.280 96 A C 2.467 180.050 177.584 -0.002 0.000 1.464 96 A CA 1.513 53.551 52.037 0.003 0.000 0.804 96 A CB -1.416 17.588 19.000 0.006 0.000 1.020 96 A HN 2.843 nan 8.150 nan 0.000 0.563 97 G N -3.086 105.712 108.800 -0.003 0.000 2.143 97 G HA2 0.086 4.130 3.960 0.139 0.000 0.248 97 G HA3 0.086 4.130 3.960 0.139 0.000 0.248 97 G C 1.394 176.289 174.900 -0.008 0.000 0.991 97 G CA 1.228 46.324 45.100 -0.007 0.000 0.689 97 G HN 2.319 nan 8.290 nan 0.000 0.522 98 A N 0.030 122.848 122.820 -0.003 0.000 1.908 98 A HA 0.095 4.498 4.320 0.139 0.000 0.218 98 A C 2.394 179.979 177.584 0.002 0.000 1.181 98 A CA 1.968 54.003 52.037 -0.003 0.000 0.627 98 A CB -0.264 18.738 19.000 0.003 0.000 0.818 98 A HN 0.612 nan 8.150 nan 0.000 0.445 99 I N -0.775 119.801 120.570 0.010 0.000 2.233 99 I HA -0.198 4.055 4.170 0.139 0.000 0.243 99 I C 2.619 178.750 176.117 0.023 0.000 1.093 99 I CA 1.416 62.731 61.300 0.024 0.000 1.380 99 I CB -1.147 36.867 38.000 0.025 0.000 1.067 99 I HN 0.404 nan 8.210 nan 0.000 0.413 100 M N 1.670 121.275 119.600 0.009 0.000 2.082 100 M HA -0.201 4.362 4.480 0.139 0.000 0.258 100 M C 2.356 178.649 176.300 -0.011 0.000 1.069 100 M CA 2.466 57.766 55.300 0.001 0.000 1.102 100 M CB -0.662 31.933 32.600 -0.008 0.000 1.336 100 M HN 0.208 nan 8.290 nan 0.000 0.404 101 A N 0.031 122.837 122.820 -0.024 0.000 1.898 101 A HA -0.200 4.204 4.320 0.139 0.000 0.216 101 A C 2.161 179.700 177.584 -0.075 0.000 1.181 101 A CA 1.929 53.937 52.037 -0.048 0.000 0.620 101 A CB -0.677 18.293 19.000 -0.050 0.000 0.819 101 A HN 0.562 nan 8.150 nan 0.000 0.442 102 R N 0.255 120.719 120.500 -0.060 0.000 2.075 102 R HA 0.011 4.435 4.340 0.139 0.000 0.232 102 R C 1.760 178.023 176.300 -0.061 0.000 1.126 102 R CA 1.679 57.714 56.100 -0.107 0.000 0.963 102 R CB -0.758 29.538 30.300 -0.008 0.000 0.858 102 R HN 0.551 nan 8.270 nan 0.000 0.435 103 I N 0.346 120.960 120.570 0.072 0.000 2.208 103 I HA -0.284 3.969 4.170 0.139 0.000 0.245 103 I C 2.263 178.426 176.117 0.076 0.000 1.097 103 I CA 1.382 62.771 61.300 0.147 0.000 1.363 103 I CB -0.449 37.609 38.000 0.097 0.000 1.051 103 I HN 0.313 nan 8.210 nan 0.000 0.413 104 A N 0.264 123.081 122.820 -0.005 0.000 1.908 104 A HA -0.315 4.089 4.320 0.139 0.000 0.218 104 A C 2.326 179.872 177.584 -0.063 0.000 1.181 104 A CA 2.060 54.078 52.037 -0.032 0.000 0.627 104 A CB -0.824 18.143 19.000 -0.055 0.000 0.818 104 A HN 0.563 nan 8.150 nan 0.000 0.445 105 Q N -1.426 118.278 119.800 -0.160 0.000 2.077 105 Q HA -0.226 4.198 4.340 0.139 0.000 0.206 105 Q C 1.693 177.563 176.000 -0.217 0.000 0.989 105 Q CA 2.183 57.827 55.803 -0.265 0.000 0.853 105 Q CB -0.313 28.135 28.738 -0.483 0.000 0.907 105 Q HN 0.574 nan 8.270 nan 0.000 0.418 106 F N 0.546 120.486 119.950 -0.018 0.000 2.325 106 F HA -0.041 4.570 4.527 0.139 0.000 0.299 106 F C 1.965 177.757 175.800 -0.014 0.000 1.090 106 F CA 0.635 58.627 58.000 -0.014 0.000 1.392 106 F CB -0.231 38.762 39.000 -0.012 0.000 1.053 106 F HN 0.082 nan 8.300 nan 0.000 0.521 107 L N -1.220 120.085 121.223 0.138 0.000 2.201 107 L HA -0.157 4.267 4.340 0.139 0.000 0.212 107 L C 1.910 178.805 176.870 0.042 0.000 1.105 107 L CA 0.985 55.868 54.840 0.072 0.000 0.775 107 L CB -0.622 41.459 42.059 0.037 0.000 0.913 107 L HN -0.024 nan 8.230 nan 0.000 0.440 108 S N -1.161 114.552 115.700 0.022 0.000 2.631 108 S HA -0.026 4.527 4.470 0.139 0.000 0.217 108 S C 0.255 174.867 174.600 0.021 0.000 0.958 108 S CA -0.085 58.118 58.200 0.006 0.000 0.920 108 S CB -0.140 63.045 63.200 -0.024 0.000 0.776 108 S HN 0.376 nan 8.310 nan 0.000 0.517 109 D N 0.969 121.404 120.400 0.058 0.000 2.911 109 D HA -0.160 4.564 4.640 0.139 0.000 0.227 109 D C -0.296 176.036 176.300 0.054 0.000 1.164 109 D CA 0.582 54.628 54.000 0.076 0.000 0.782 109 D CB -1.304 39.526 40.800 0.050 0.000 1.094 109 D HN 0.425 nan 8.370 nan 0.000 0.425 110 I N 1.178 121.756 120.570 0.013 0.000 2.471 110 I HA 0.120 4.373 4.170 0.139 0.000 0.286 110 I C -1.764 174.352 176.117 -0.002 0.000 1.079 110 I CA -1.503 59.778 61.300 -0.031 0.000 1.398 110 I CB 0.579 38.517 38.000 -0.103 0.000 1.403 110 I HN -0.292 nan 8.210 nan 0.000 0.530 111 P HA -0.011 nan 4.420 nan 0.000 0.269 111 P C 0.634 178.004 177.300 0.116 0.000 1.215 111 P CA -0.295 62.871 63.100 0.110 0.000 0.780 111 P CB 0.408 32.146 31.700 0.065 0.000 0.898 112 E N 0.809 121.195 120.200 0.309 0.000 2.219 112 E HA -0.237 4.197 4.350 0.139 0.000 0.198 112 E C 0.968 177.639 176.600 0.118 0.000 0.998 112 E CA 2.049 58.642 56.400 0.322 0.000 0.818 112 E CB -1.095 28.804 29.700 0.332 0.000 0.741 112 E HN 0.537 nan 8.360 nan 0.000 0.477 113 T N -0.653 113.945 114.554 0.073 0.000 2.962 113 T HA 0.006 4.439 4.350 0.139 0.000 0.270 113 T C 1.074 175.775 174.700 0.001 0.000 1.088 113 T CA 0.547 62.668 62.100 0.036 0.000 1.127 113 T CB -0.322 68.563 68.868 0.030 0.000 0.883 113 T HN 0.009 nan 8.240 nan 0.000 0.493 114 V N 4.836 124.733 119.914 -0.029 0.000 2.432 114 V HA 0.337 4.540 4.120 0.139 0.000 0.271 114 V C -2.000 174.038 176.094 -0.095 0.000 1.046 114 V CA -2.051 60.205 62.300 -0.074 0.000 0.945 114 V CB 0.762 32.523 31.823 -0.103 0.000 0.992 114 V HN 0.337 nan 8.190 nan 0.000 0.471 115 P HA 0.544 nan 4.420 nan 0.000 0.278 115 P C -0.872 176.366 177.300 -0.104 0.000 1.258 115 P CA -0.589 62.468 63.100 -0.072 0.000 0.811 115 P CB 1.594 33.274 31.700 -0.033 0.000 1.063 116 L N 0.199 121.373 121.223 -0.081 0.000 2.466 116 L HA 0.663 5.087 4.340 0.139 0.000 0.258 116 L C -0.919 175.923 176.870 -0.047 0.000 0.973 116 L CA -0.191 54.598 54.840 -0.085 0.000 0.826 116 L CB 2.016 44.004 42.059 -0.118 0.000 1.372 116 L HN 0.680 nan 8.230 nan 0.000 0.409 117 S N 0.633 116.310 115.700 -0.038 0.000 2.671 117 S HA 0.869 5.423 4.470 0.139 0.000 0.277 117 S C -0.692 173.897 174.600 -0.017 0.000 1.165 117 S CA -0.052 58.138 58.200 -0.017 0.000 0.822 117 S CB 1.886 65.087 63.200 0.001 0.000 1.150 117 S HN 0.865 nan 8.310 nan 0.000 0.479 118 T N -1.496 113.054 114.554 -0.007 0.000 2.930 118 T HA 0.846 5.279 4.350 0.139 0.000 0.290 118 T C -0.269 174.434 174.700 0.005 0.000 1.052 118 T CA -0.459 61.638 62.100 -0.005 0.000 1.017 118 T CB 0.932 69.797 68.868 -0.006 0.000 1.137 118 T HN 1.920 nan 8.240 nan 0.000 0.511 119 V N -0.603 119.316 119.914 0.009 0.000 2.841 119 V HA 0.810 5.013 4.120 0.139 0.000 0.310 119 V C -1.288 174.820 176.094 0.023 0.000 1.090 119 V CA -0.989 61.322 62.300 0.019 0.000 0.930 119 V CB 1.891 33.728 31.823 0.023 0.000 1.014 119 V HN 1.017 nan 8.190 nan 0.000 0.425 120 N N 2.821 121.539 118.700 0.029 0.000 2.531 120 N HA 0.447 5.271 4.740 0.139 0.000 0.268 120 N C -0.608 174.929 175.510 0.045 0.000 1.023 120 N CA -0.452 52.618 53.050 0.033 0.000 0.896 120 N CB 1.994 40.496 38.487 0.025 0.000 1.233 120 N HN 0.920 nan 8.380 nan 0.000 0.512 121 R N 3.366 123.901 120.500 0.059 0.000 2.903 121 R HA 0.139 4.562 4.340 0.139 0.000 0.363 121 R C -0.051 176.293 176.300 0.073 0.000 1.161 121 R CA -0.187 55.955 56.100 0.070 0.000 1.109 121 R CB -0.187 30.171 30.300 0.095 0.000 1.399 121 R HN 0.665 nan 8.270 nan 0.000 0.587 122 Q N -1.132 118.704 119.800 0.060 0.000 1.802 122 Q HA -0.337 4.086 4.340 0.139 0.000 0.387 122 Q C 1.200 177.250 176.000 0.084 0.000 0.822 122 Q CA 2.170 58.010 55.803 0.062 0.000 0.840 122 Q CB -1.508 27.269 28.738 0.065 0.000 3.553 122 Q HN 0.609 nan 8.270 nan 0.000 0.735 123 C N 0.990 120.360 119.300 0.118 0.000 2.449 123 C HA -0.043 4.501 4.460 0.139 0.000 0.283 123 C C 2.516 177.607 174.990 0.169 0.000 1.453 123 C CA 0.969 60.100 59.018 0.188 0.000 1.779 123 C CB -1.505 26.388 27.740 0.255 0.000 1.779 123 C HN 0.687 nan 8.230 nan 0.000 0.546 124 S N 0.174 115.954 115.700 0.133 0.000 2.556 124 S HA 0.021 4.574 4.470 0.139 0.000 0.216 124 S C 1.423 176.102 174.600 0.132 0.000 0.970 124 S CA 0.603 58.888 58.200 0.143 0.000 0.912 124 S CB -0.396 62.897 63.200 0.156 0.000 0.790 124 S HN 0.513 nan 8.310 nan 0.000 0.504 125 S N 2.115 117.876 115.700 0.102 0.000 2.387 125 S HA -0.055 4.498 4.470 0.139 0.000 0.230 125 S C 2.082 176.719 174.600 0.062 0.000 1.035 125 S CA 1.509 59.754 58.200 0.075 0.000 1.014 125 S CB -1.081 62.150 63.200 0.051 0.000 0.836 125 S HN 0.779 nan 8.310 nan 0.000 0.466 126 G N 1.185 110.025 108.800 0.066 0.000 2.422 126 G HA2 -0.158 3.886 3.960 0.139 0.000 0.218 126 G HA3 -0.158 3.886 3.960 0.139 0.000 0.218 126 G C 1.365 176.299 174.900 0.056 0.000 1.146 126 G CA 0.828 45.959 45.100 0.050 0.000 0.769 126 G HN 0.438 nan 8.290 nan 0.000 0.547 127 L N 0.044 121.324 121.223 0.095 0.000 2.179 127 L HA 0.142 4.566 4.340 0.139 0.000 0.208 127 L C 2.715 179.592 176.870 0.013 0.000 1.096 127 L CA 1.798 56.704 54.840 0.111 0.000 0.779 127 L CB -0.423 41.770 42.059 0.223 0.000 0.922 127 L HN 0.255 nan 8.230 nan 0.000 0.443 128 Q N 0.075 119.911 119.800 0.059 0.000 2.096 128 Q HA -0.177 4.247 4.340 0.139 0.000 0.204 128 Q C 2.176 178.135 176.000 -0.069 0.000 0.982 128 Q CA 2.151 57.951 55.803 -0.006 0.000 0.850 128 Q CB -0.468 28.324 28.738 0.091 0.000 0.901 128 Q HN 0.579 nan 8.270 nan 0.000 0.422 129 A N -0.678 122.129 122.820 -0.022 0.000 1.908 129 A HA -0.157 4.246 4.320 0.139 0.000 0.218 129 A C 2.277 179.836 177.584 -0.041 0.000 1.181 129 A CA 1.711 53.734 52.037 -0.024 0.000 0.627 129 A CB -0.881 18.113 19.000 -0.010 0.000 0.818 129 A HN 0.278 nan 8.150 nan 0.000 0.445 130 V N -0.200 119.687 119.914 -0.046 0.000 2.295 130 V HA -0.269 3.934 4.120 0.139 0.000 0.246 130 V C 3.052 179.077 176.094 -0.116 0.000 1.049 130 V CA 2.043 64.321 62.300 -0.036 0.000 1.024 130 V CB -1.268 30.577 31.823 0.037 0.000 0.648 130 V HN 0.623 nan 8.190 nan 0.000 0.447 131 A N -0.759 121.881 122.820 -0.300 0.000 1.933 131 A HA -0.217 4.186 4.320 0.139 0.000 0.218 131 A C 2.547 180.019 177.584 -0.187 0.000 1.175 131 A CA 2.166 53.948 52.037 -0.425 0.000 0.628 131 A CB -0.648 17.713 19.000 -1.066 0.000 0.814 131 A HN 0.502 nan 8.150 nan 0.000 0.444 132 S N -0.694 114.937 115.700 -0.114 0.000 2.387 132 S HA -0.065 4.488 4.470 0.139 0.000 0.226 132 S C 1.873 176.495 174.600 0.037 0.000 1.026 132 S CA 1.070 59.255 58.200 -0.025 0.000 0.972 132 S CB -0.370 62.828 63.200 -0.002 0.000 0.814 132 S HN 0.342 nan 8.310 nan 0.000 0.477 133 I N 2.374 122.971 120.570 0.044 0.000 2.226 133 I HA -0.062 4.192 4.170 0.139 0.000 0.245 133 I C 2.839 179.034 176.117 0.129 0.000 1.100 133 I CA 1.224 62.601 61.300 0.129 0.000 1.374 133 I CB -1.893 36.148 38.000 0.068 0.000 1.057 133 I HN 0.377 nan 8.210 nan 0.000 0.413 134 A N 0.838 123.681 122.820 0.037 0.000 1.902 134 A HA -0.118 4.285 4.320 0.139 0.000 0.217 134 A C 2.508 180.090 177.584 -0.004 0.000 1.181 134 A CA 1.897 53.942 52.037 0.014 0.000 0.623 134 A CB -1.316 17.664 19.000 -0.032 0.000 0.818 134 A HN 0.425 nan 8.150 nan 0.000 0.443 135 G N -0.735 108.056 108.800 -0.015 0.000 2.408 135 G HA2 0.054 4.097 3.960 0.139 0.000 0.217 135 G HA3 0.054 4.097 3.960 0.139 0.000 0.217 135 G C 1.502 176.360 174.900 -0.070 0.000 1.150 135 G CA 1.217 46.300 45.100 -0.030 0.000 0.776 135 G HN 0.704 nan 8.290 nan 0.000 0.542 136 G N 1.038 109.799 108.800 -0.065 0.000 2.418 136 G HA2 -0.148 3.895 3.960 0.139 0.000 0.217 136 G HA3 -0.148 3.895 3.960 0.139 0.000 0.217 136 G C 1.760 176.332 174.900 -0.547 0.000 1.158 136 G CA 0.768 45.679 45.100 -0.315 0.000 0.771 136 G HN 0.443 nan 8.290 nan 0.000 0.545 137 I N 0.180 120.597 120.570 -0.255 0.000 2.226 137 I HA -0.146 4.107 4.170 0.139 0.000 0.245 137 I C 2.948 178.981 176.117 -0.139 0.000 1.100 137 I CA 0.970 62.170 61.300 -0.167 0.000 1.374 137 I CB -0.187 37.822 38.000 0.015 0.000 1.057 137 I HN 0.087 nan 8.210 nan 0.000 0.413 138 R N 0.606 121.047 120.500 -0.098 0.000 2.189 138 R HA -0.058 4.365 4.340 0.139 0.000 0.218 138 R C 1.511 177.758 176.300 -0.088 0.000 1.074 138 R CA 0.731 56.788 56.100 -0.072 0.000 0.991 138 R CB -0.370 29.904 30.300 -0.044 0.000 0.883 138 R HN 0.390 nan 8.270 nan 0.000 0.457 139 N N 0.100 118.722 118.700 -0.129 0.000 2.515 139 N HA -0.025 4.799 4.740 0.139 0.000 0.185 139 N C 0.993 176.421 175.510 -0.137 0.000 1.109 139 N CA 1.049 54.025 53.050 -0.124 0.000 0.903 139 N CB 0.533 38.936 38.487 -0.140 0.000 0.969 139 N HN 0.411 nan 8.380 nan 0.000 0.450 140 G N -0.389 108.314 108.800 -0.162 0.000 2.143 140 G HA2 -0.305 3.738 3.960 0.139 0.000 0.248 140 G HA3 -0.305 3.738 3.960 0.139 0.000 0.248 140 G C 1.091 175.882 174.900 -0.180 0.000 0.991 140 G CA 0.751 45.769 45.100 -0.137 0.000 0.689 140 G HN 0.357 nan 8.290 nan 0.000 0.522 141 S N -1.009 114.483 115.700 -0.346 0.000 2.387 141 S HA 0.339 4.893 4.470 0.139 0.000 0.226 141 S C 0.651 175.107 174.600 -0.240 0.000 1.026 141 S CA 1.619 59.606 58.200 -0.354 0.000 0.972 141 S CB -0.122 62.771 63.200 -0.512 0.000 0.814 141 S HN 1.278 nan 8.310 nan 0.000 0.477 142 Y N -2.093 118.205 120.300 -0.003 0.000 2.750 142 Y HA 0.570 5.204 4.550 0.139 0.000 0.335 142 Y C -0.699 175.200 175.900 -0.002 0.000 1.252 142 Y CA -1.379 56.719 58.100 -0.003 0.000 1.064 142 Y CB 0.083 38.540 38.460 -0.005 0.000 1.321 142 Y HN -0.281 nan 8.280 nan 0.000 0.451 143 D N 0.541 121.085 120.400 0.241 0.000 2.417 143 D HA 0.265 4.989 4.640 0.139 0.000 0.207 143 D C -0.473 175.921 176.300 0.156 0.000 1.075 143 D CA 0.843 54.927 54.000 0.141 0.000 0.851 143 D CB 1.408 42.256 40.800 0.079 0.000 0.976 143 D HN 0.573 nan 8.370 nan 0.000 0.505 144 I N -0.530 120.151 120.570 0.186 0.000 2.775 144 I HA 0.568 4.821 4.170 0.139 0.000 0.295 144 I C -1.428 174.675 176.117 -0.023 0.000 1.287 144 I CA -0.414 60.935 61.300 0.082 0.000 1.029 144 I CB 2.058 40.082 38.000 0.040 0.000 1.282 144 I HN -0.013 nan 8.210 nan 0.000 0.426 145 G N 6.182 114.952 108.800 -0.050 0.000 2.559 145 G HA2 0.456 4.500 3.960 0.139 0.000 0.291 145 G HA3 0.456 4.500 3.960 0.139 0.000 0.291 145 G C -2.141 172.708 174.900 -0.085 0.000 1.424 145 G CA -0.740 44.262 45.100 -0.162 0.000 0.786 145 G HN 0.593 nan 8.290 nan 0.000 0.485 146 M N 0.995 120.530 119.600 -0.109 0.000 2.311 146 M HA 0.668 5.231 4.480 0.139 0.000 0.325 146 M C -0.410 175.853 176.300 -0.060 0.000 1.061 146 M CA -0.813 54.446 55.300 -0.069 0.000 0.957 146 M CB 1.776 34.332 32.600 -0.073 0.000 1.646 146 M HN 0.798 nan 8.290 nan 0.000 0.434 147 A N 4.503 127.302 122.820 -0.036 0.000 2.287 147 A HA 0.713 5.117 4.320 0.139 0.000 0.317 147 A C -1.079 176.487 177.584 -0.030 0.000 1.220 147 A CA -0.502 51.519 52.037 -0.027 0.000 0.835 147 A CB 0.389 19.383 19.000 -0.009 0.000 1.180 147 A HN 0.946 nan 8.150 nan 0.000 0.500 148 C N 0.943 120.224 119.300 -0.032 0.000 2.848 148 C HA 0.990 5.533 4.460 0.139 0.000 0.317 148 C C 0.672 175.649 174.990 -0.021 0.000 1.260 148 C CA -0.449 58.549 59.018 -0.033 0.000 1.656 148 C CB 1.761 29.475 27.740 -0.044 0.000 2.174 148 C HN 1.153 nan 8.230 nan 0.000 0.479 149 G N -0.379 108.410 108.800 -0.019 0.000 2.638 149 G HA2 0.701 4.744 3.960 0.139 0.000 0.302 149 G HA3 0.701 4.744 3.960 0.139 0.000 0.302 149 G C -1.809 173.079 174.900 -0.020 0.000 1.365 149 G CA -0.343 44.751 45.100 -0.010 0.000 0.987 149 G HN 1.026 nan 8.290 nan 0.000 0.495 150 V N 0.437 120.337 119.914 -0.022 0.000 3.120 150 V HA 0.899 5.102 4.120 0.139 0.000 0.303 150 V C -1.876 174.199 176.094 -0.031 0.000 1.238 150 V CA -0.772 61.508 62.300 -0.034 0.000 1.008 150 V CB 2.476 34.270 31.823 -0.049 0.000 1.064 150 V HN 0.935 nan 8.190 nan 0.000 0.434 151 E N 2.154 122.333 120.200 -0.035 0.000 2.347 151 E HA 0.522 4.955 4.350 0.139 0.000 0.285 151 E C -1.565 175.017 176.600 -0.030 0.000 0.925 151 E CA -0.067 56.312 56.400 -0.036 0.000 0.779 151 E CB 2.215 31.887 29.700 -0.047 0.000 1.233 151 E HN 0.736 nan 8.360 nan 0.000 0.414 152 S N 5.084 120.766 115.700 -0.029 0.000 2.528 152 S HA 0.294 4.847 4.470 0.139 0.000 0.303 152 S C 0.604 175.196 174.600 -0.014 0.000 1.123 152 S CA -0.398 57.792 58.200 -0.017 0.000 1.138 152 S CB 0.103 63.287 63.200 -0.026 0.000 0.984 152 S HN 0.694 nan 8.310 nan 0.000 0.474 153 M N 2.526 122.120 119.600 -0.010 0.000 2.562 153 M HA 0.017 4.580 4.480 0.139 0.000 0.257 153 M C 2.033 178.330 176.300 -0.005 0.000 1.099 153 M CA 0.421 55.712 55.300 -0.014 0.000 1.099 153 M CB -0.204 32.381 32.600 -0.024 0.000 1.427 153 M HN 0.532 nan 8.290 nan 0.000 0.489 154 S N 0.971 116.673 115.700 0.003 0.000 2.399 154 S HA 0.013 4.567 4.470 0.139 0.000 0.231 154 S C 1.677 176.271 174.600 -0.009 0.000 1.022 154 S CA 1.000 59.200 58.200 0.000 0.000 0.983 154 S CB -0.074 63.132 63.200 0.010 0.000 0.803 154 S HN 0.471 nan 8.310 nan 0.000 0.480 155 L N 0.710 121.926 121.223 -0.011 0.000 2.640 155 L HA 0.361 4.785 4.340 0.139 0.000 0.230 155 L C 0.877 177.741 176.870 -0.010 0.000 1.123 155 L CA -0.440 54.392 54.840 -0.014 0.000 0.900 155 L CB -0.461 41.588 42.059 -0.018 0.000 1.146 155 L HN 0.127 nan 8.230 nan 0.000 0.484 156 A N 0.849 123.664 122.820 -0.009 0.000 2.624 156 A HA -0.064 4.339 4.320 0.139 0.000 0.231 156 A C 0.043 177.626 177.584 -0.002 0.000 1.034 156 A CA 0.580 52.614 52.037 -0.005 0.000 0.754 156 A CB 0.015 19.012 19.000 -0.005 0.000 0.953 156 A HN 0.198 nan 8.150 nan 0.000 0.509 164 N N 0.507 119.211 118.700 0.007 0.000 2.420 164 N HA 0.549 5.372 4.740 0.139 0.000 0.249 164 N C 0.025 175.539 175.510 0.006 0.000 1.033 164 N CA -0.357 52.697 53.050 0.006 0.000 0.944 164 N CB 1.201 39.692 38.487 0.006 0.000 1.113 164 N HN 0.655 nan 8.380 nan 0.000 0.502 165 I N -1.869 118.705 120.570 0.006 0.000 2.689 165 I HA 0.530 4.783 4.170 0.139 0.000 0.299 165 I C 0.315 176.434 176.117 0.004 0.000 1.059 165 I CA -0.986 60.318 61.300 0.005 0.000 1.055 165 I CB 1.966 39.969 38.000 0.005 0.000 1.243 165 I HN 0.194 nan 8.210 nan 0.000 0.425 166 T N 1.971 116.527 114.554 0.003 0.000 2.939 166 T HA -0.007 4.427 4.350 0.139 0.000 0.319 166 T C 1.385 176.086 174.700 0.002 0.000 1.082 166 T CA 0.630 62.731 62.100 0.002 0.000 1.133 166 T CB 0.619 69.488 68.868 0.002 0.000 1.019 166 T HN 0.941 nan 8.240 nan 0.000 0.548 167 S N 3.157 118.858 115.700 0.001 0.000 2.522 167 S HA -0.035 4.519 4.470 0.139 0.000 0.227 167 S C 1.263 175.863 174.600 0.000 0.000 0.986 167 S CA 0.220 58.420 58.200 0.001 0.000 0.929 167 S CB -0.183 63.018 63.200 0.001 0.000 0.769 167 S HN 0.862 nan 8.310 nan 0.000 0.529 168 R N 0.154 120.654 120.500 -0.000 0.000 2.694 168 R HA 0.533 4.957 4.340 0.139 0.000 0.334 168 R C 1.109 177.408 176.300 -0.002 0.000 1.143 168 R CA -0.394 55.705 56.100 -0.001 0.000 1.073 168 R CB -0.745 29.554 30.300 -0.002 0.000 1.366 168 R HN 0.144 nan 8.270 nan 0.000 0.577 169 L N 0.390 121.612 121.223 -0.001 0.000 2.034 169 L HA -0.158 4.266 4.340 0.139 0.000 0.217 169 L C 1.438 178.306 176.870 -0.004 0.000 1.077 169 L CA 1.953 56.792 54.840 -0.002 0.000 0.769 169 L CB -0.275 41.784 42.059 -0.001 0.000 0.890 169 L HN 0.402 nan 8.230 nan 0.000 0.435 170 M N -1.411 118.187 119.600 -0.004 0.000 2.619 170 M HA -0.061 4.502 4.480 0.139 0.000 0.251 170 M C 1.784 178.080 176.300 -0.006 0.000 1.106 170 M CA 0.764 56.061 55.300 -0.005 0.000 1.086 170 M CB -1.024 31.573 32.600 -0.005 0.000 1.465 170 M HN 0.365 nan 8.290 nan 0.000 0.506 171 E N 0.440 120.637 120.200 -0.005 0.000 2.427 171 E HA -0.069 4.364 4.350 0.139 0.000 0.196 171 E C 0.207 176.802 176.600 -0.007 0.000 1.028 171 E CA 0.605 57.002 56.400 -0.006 0.000 0.864 171 E CB 0.250 29.948 29.700 -0.005 0.000 0.813 171 E HN 0.073 nan 8.360 nan 0.000 0.514 172 K N 0.699 121.094 120.400 -0.007 0.000 2.572 172 K HA 0.087 4.491 4.320 0.139 0.000 0.244 172 K C -0.033 176.560 176.600 -0.010 0.000 0.965 172 K CA -0.152 56.130 56.287 -0.008 0.000 0.943 172 K CB 1.033 33.529 32.500 -0.007 0.000 1.154 172 K HN -0.138 nan 8.250 nan 0.000 0.447 173 E N 2.365 122.557 120.200 -0.013 0.000 2.118 173 E HA -0.228 4.205 4.350 0.139 0.000 0.195 173 E C 0.581 177.171 176.600 -0.017 0.000 0.992 173 E CA 1.673 58.064 56.400 -0.016 0.000 0.804 173 E CB 0.320 30.009 29.700 -0.018 0.000 0.741 173 E HN 0.426 nan 8.360 nan 0.000 0.458 174 K N -0.468 119.922 120.400 -0.016 0.000 2.228 174 K HA 0.010 4.413 4.320 0.139 0.000 0.202 174 K C 1.923 178.515 176.600 -0.013 0.000 1.051 174 K CA 0.660 56.937 56.287 -0.017 0.000 0.960 174 K CB 0.097 32.587 32.500 -0.017 0.000 0.743 174 K HN 0.131 nan 8.250 nan 0.000 0.458 175 A N 1.153 123.967 122.820 -0.010 0.000 1.855 175 A HA -0.185 4.218 4.320 0.139 0.000 0.215 175 A C 2.097 179.677 177.584 -0.006 0.000 1.191 175 A CA 1.706 53.740 52.037 -0.006 0.000 0.613 175 A CB -0.752 18.245 19.000 -0.004 0.000 0.829 175 A HN 0.191 nan 8.150 nan 0.000 0.442 176 R N 0.307 120.802 120.500 -0.008 0.000 2.119 176 R HA -0.192 4.231 4.340 0.139 0.000 0.246 176 R C 1.578 177.872 176.300 -0.011 0.000 1.146 176 R CA 2.354 58.449 56.100 -0.009 0.000 0.962 176 R CB -1.711 28.583 30.300 -0.011 0.000 0.863 176 R HN 0.675 nan 8.270 nan 0.000 0.442 177 D N -0.617 119.774 120.400 -0.015 0.000 2.310 177 D HA -0.008 4.715 4.640 0.139 0.000 0.212 177 D C 1.744 178.035 176.300 -0.016 0.000 0.965 177 D CA 1.366 55.354 54.000 -0.020 0.000 0.879 177 D CB -0.551 40.234 40.800 -0.025 0.000 0.921 177 D HN 0.463 nan 8.370 nan 0.000 0.510 178 C N 0.101 119.396 119.300 -0.009 0.000 2.472 178 C HA 0.072 4.616 4.460 0.139 0.000 0.278 178 C C 2.289 177.280 174.990 0.001 0.000 1.447 178 C CA -0.027 58.989 59.018 -0.003 0.000 1.773 178 C CB -0.925 26.816 27.740 0.001 0.000 1.793 178 C HN 0.358 nan 8.230 nan 0.000 0.544 179 L N 0.165 121.388 121.223 -0.001 0.000 2.607 179 L HA 0.255 4.679 4.340 0.139 0.000 0.228 179 L C 0.401 177.272 176.870 0.001 0.000 1.123 179 L CA 0.200 55.042 54.840 0.004 0.000 0.890 179 L CB -0.277 41.785 42.059 0.005 0.000 1.103 179 L HN 0.275 nan 8.230 nan 0.000 0.468 180 I N 2.014 122.578 120.570 -0.011 0.000 2.598 180 I HA 0.050 4.304 4.170 0.139 0.000 0.284 180 I C -1.769 174.332 176.117 -0.027 0.000 1.140 180 I CA -1.597 59.688 61.300 -0.025 0.000 1.420 180 I CB 0.149 38.121 38.000 -0.047 0.000 1.387 180 I HN -0.166 nan 8.210 nan 0.000 0.553 181 P HA 0.049 nan 4.420 nan 0.000 0.265 181 P C 0.675 177.907 177.300 -0.113 0.000 1.193 181 P CA 0.089 63.181 63.100 -0.013 0.000 0.765 181 P CB 0.528 32.255 31.700 0.046 0.000 0.823 182 M N 1.797 121.362 119.600 -0.058 0.000 2.202 182 M HA -0.135 4.429 4.480 0.139 0.000 0.262 182 M C 2.120 178.153 176.300 -0.446 0.000 1.063 182 M CA 2.193 57.447 55.300 -0.076 0.000 1.097 182 M CB -0.910 31.804 32.600 0.190 0.000 1.382 182 M HN 0.596 nan 8.290 nan 0.000 0.413 183 G N 0.413 108.774 108.800 -0.732 0.000 2.448 183 G HA2 -0.152 3.892 3.960 0.139 0.000 0.219 183 G HA3 -0.152 3.892 3.960 0.139 0.000 0.219 183 G C 1.389 175.567 174.900 -1.204 0.000 1.127 183 G CA 0.410 44.431 45.100 -1.799 0.000 0.766 183 G HN 0.333 nan 8.290 nan 0.000 0.552 184 I N 2.063 122.241 120.570 -0.654 0.000 2.353 184 I HA -0.110 4.143 4.170 0.139 0.000 0.248 184 I C 3.120 179.037 176.117 -0.334 0.000 1.119 184 I CA 1.861 62.955 61.300 -0.344 0.000 1.417 184 I CB -1.385 36.520 38.000 -0.160 0.000 1.078 184 I HN 0.342 nan 8.210 nan 0.000 0.421 185 T N -1.877 112.462 114.554 -0.359 0.000 2.867 185 T HA -0.155 4.279 4.350 0.139 0.000 0.268 185 T C 2.128 176.607 174.700 -0.368 0.000 1.057 185 T CA 1.562 63.491 62.100 -0.285 0.000 1.136 185 T CB -0.453 68.297 68.868 -0.196 0.000 0.874 185 T HN 0.256 nan 8.240 nan 0.000 0.466 186 S N 1.404 116.707 115.700 -0.661 0.000 2.353 186 S HA -0.210 4.343 4.470 0.139 0.000 0.222 186 S C 2.153 176.541 174.600 -0.353 0.000 1.035 186 S CA 1.503 59.295 58.200 -0.680 0.000 1.025 186 S CB -0.595 61.865 63.200 -1.233 0.000 0.902 186 S HN 0.580 nan 8.310 nan 0.000 0.440 187 E N 1.365 121.376 120.200 -0.315 0.000 2.118 187 E HA -0.105 4.328 4.350 0.139 0.000 0.195 187 E C 2.013 178.528 176.600 -0.142 0.000 0.992 187 E CA 0.957 57.254 56.400 -0.172 0.000 0.804 187 E CB -0.650 28.973 29.700 -0.129 0.000 0.741 187 E HN 0.561 nan 8.360 nan 0.000 0.458 188 N N 0.586 119.189 118.700 -0.161 0.000 2.142 188 N HA -0.106 4.717 4.740 0.139 0.000 0.186 188 N C 2.067 177.505 175.510 -0.120 0.000 1.023 188 N CA 0.702 53.670 53.050 -0.136 0.000 0.852 188 N CB -0.501 37.909 38.487 -0.129 0.000 0.998 188 N HN -0.006 nan 8.380 nan 0.000 0.424 189 V N 1.633 121.494 119.914 -0.088 0.000 2.343 189 V HA -0.206 3.998 4.120 0.139 0.000 0.247 189 V C 2.351 178.459 176.094 0.024 0.000 1.051 189 V CA 1.835 64.146 62.300 0.018 0.000 1.036 189 V CB -0.940 30.852 31.823 -0.052 0.000 0.654 189 V HN 0.312 nan 8.190 nan 0.000 0.451 190 A N -0.642 122.153 122.820 -0.041 0.000 1.972 190 A HA -0.234 4.170 4.320 0.139 0.000 0.219 190 A C 2.152 179.718 177.584 -0.029 0.000 1.169 190 A CA 1.944 53.971 52.037 -0.018 0.000 0.635 190 A CB -0.341 18.640 19.000 -0.032 0.000 0.810 190 A HN 0.668 nan 8.150 nan 0.000 0.446 191 E N -1.089 119.064 120.200 -0.079 0.000 2.102 191 E HA -0.024 4.410 4.350 0.139 0.000 0.190 191 E C 2.325 178.817 176.600 -0.180 0.000 0.971 191 E CA 0.188 56.526 56.400 -0.103 0.000 0.821 191 E CB -0.115 29.521 29.700 -0.106 0.000 0.777 191 E HN 0.328 nan 8.360 nan 0.000 0.460 192 R N 0.069 120.379 120.500 -0.316 0.000 2.096 192 R HA -0.060 4.363 4.340 0.139 0.000 0.235 192 R C 1.318 177.181 176.300 -0.728 0.000 1.127 192 R CA 1.129 56.846 56.100 -0.637 0.000 0.968 192 R CB -0.047 29.604 30.300 -1.082 0.000 0.861 192 R HN 0.227 nan 8.270 nan 0.000 0.440 193 F N -0.836 119.038 119.950 -0.126 0.000 2.661 193 F HA 0.297 4.904 4.527 0.133 0.000 0.306 193 F C 0.973 176.774 175.800 0.001 0.000 1.094 193 F CA 0.102 58.053 58.000 -0.082 0.000 1.254 193 F CB 0.727 39.557 39.000 -0.283 0.000 1.040 193 F HN 0.070 nan 8.300 nan 0.000 0.562 194 G N 2.227 111.073 108.800 0.077 0.000 2.367 194 G HA2 -0.284 3.759 3.960 0.139 0.000 0.295 194 G HA3 -0.284 3.759 3.960 0.139 0.000 0.295 194 G C -0.638 174.316 174.900 0.091 0.000 1.019 194 G CA -0.295 44.842 45.100 0.063 0.000 1.224 194 G HN 0.202 nan 8.290 nan 0.000 0.510 195 I N 1.915 122.534 120.570 0.080 0.000 2.330 195 I HA 0.397 4.651 4.170 0.139 0.000 0.286 195 I C 1.022 177.168 176.117 0.047 0.000 1.025 195 I CA -0.536 60.809 61.300 0.074 0.000 1.197 195 I CB 1.417 39.463 38.000 0.077 0.000 1.358 195 I HN 0.493 nan 8.210 nan 0.000 0.467 196 S N 5.217 120.946 115.700 0.048 0.000 2.589 196 S HA 0.223 4.777 4.470 0.139 0.000 0.265 196 S C 1.403 176.030 174.600 0.045 0.000 1.342 196 S CA -0.435 57.789 58.200 0.041 0.000 1.005 196 S CB 1.064 64.288 63.200 0.040 0.000 0.909 196 S HN 0.620 nan 8.310 nan 0.000 0.555 197 R N 1.394 121.919 120.500 0.041 0.000 2.094 197 R HA -0.131 4.292 4.340 0.139 0.000 0.239 197 R C 2.563 178.898 176.300 0.058 0.000 1.137 197 R CA 2.505 58.634 56.100 0.049 0.000 0.943 197 R CB -1.596 28.729 30.300 0.042 0.000 0.850 197 R HN 0.929 nan 8.270 nan 0.000 0.433 198 E N 0.020 120.251 120.200 0.053 0.000 2.118 198 E HA -0.216 4.217 4.350 0.139 0.000 0.195 198 E C 2.014 178.658 176.600 0.074 0.000 0.992 198 E CA 1.475 57.909 56.400 0.057 0.000 0.804 198 E CB -0.679 29.049 29.700 0.046 0.000 0.741 198 E HN 0.575 nan 8.360 nan 0.000 0.458 199 K N 0.813 121.257 120.400 0.075 0.000 2.009 199 K HA -0.190 4.213 4.320 0.139 0.000 0.210 199 K C 2.676 179.354 176.600 0.129 0.000 1.049 199 K CA 2.220 58.564 56.287 0.095 0.000 0.929 199 K CB -0.311 32.236 32.500 0.079 0.000 0.714 199 K HN 0.482 nan 8.250 nan 0.000 0.440 200 Q N 0.094 119.954 119.800 0.099 0.000 2.030 200 Q HA -0.189 4.235 4.340 0.139 0.000 0.204 200 Q C 1.719 177.816 176.000 0.163 0.000 0.986 200 Q CA 1.795 57.663 55.803 0.108 0.000 0.843 200 Q CB -0.144 28.640 28.738 0.076 0.000 0.904 200 Q HN 0.362 nan 8.270 nan 0.000 0.420 201 D N -0.243 120.232 120.400 0.125 0.000 2.117 201 D HA -0.104 4.619 4.640 0.139 0.000 0.198 201 D C 1.918 178.292 176.300 0.123 0.000 0.982 201 D CA 1.419 55.489 54.000 0.117 0.000 0.828 201 D CB -0.406 40.443 40.800 0.082 0.000 0.967 201 D HN 0.193 nan 8.370 nan 0.000 0.464 202 T N 0.663 115.289 114.554 0.119 0.000 2.684 202 T HA -0.190 4.244 4.350 0.139 0.000 0.267 202 T C 1.761 176.533 174.700 0.120 0.000 1.036 202 T CA 0.836 62.995 62.100 0.099 0.000 1.148 202 T CB -0.615 68.306 68.868 0.089 0.000 0.863 202 T HN 0.126 nan 8.240 nan 0.000 0.436 203 F N 1.919 121.889 119.950 0.033 0.000 2.091 203 F HA -0.145 4.406 4.527 0.041 0.000 0.299 203 F C 2.496 178.317 175.800 0.034 0.000 1.103 203 F CA 1.371 59.391 58.000 0.033 0.000 1.228 203 F CB -0.475 38.550 39.000 0.041 0.000 0.984 203 F HN 0.153 nan 8.300 nan 0.000 0.477 204 A N -0.211 122.781 122.820 0.286 0.000 1.898 204 A HA -0.147 4.256 4.320 0.139 0.000 0.216 204 A C 2.026 179.653 177.584 0.071 0.000 1.181 204 A CA 1.563 53.714 52.037 0.191 0.000 0.620 204 A CB -1.148 17.957 19.000 0.176 0.000 0.819 204 A HN 0.475 nan 8.150 nan 0.000 0.442 205 L N -0.238 121.017 121.223 0.053 0.000 2.083 205 L HA -0.032 4.392 4.340 0.139 0.000 0.209 205 L C 2.622 179.483 176.870 -0.016 0.000 1.083 205 L CA 2.077 56.930 54.840 0.022 0.000 0.752 205 L CB -0.691 41.383 42.059 0.025 0.000 0.899 205 L HN 0.332 nan 8.230 nan 0.000 0.433 206 A N -1.573 121.213 122.820 -0.057 0.000 1.902 206 A HA -0.224 4.180 4.320 0.139 0.000 0.217 206 A C 2.527 180.040 177.584 -0.119 0.000 1.181 206 A CA 1.883 53.855 52.037 -0.108 0.000 0.623 206 A CB -1.153 17.740 19.000 -0.178 0.000 0.818 206 A HN 0.522 nan 8.150 nan 0.000 0.443 207 S N -1.121 114.492 115.700 -0.146 0.000 2.368 207 S HA -0.197 4.356 4.470 0.139 0.000 0.225 207 S C 2.198 176.789 174.600 -0.015 0.000 1.030 207 S CA 1.576 59.722 58.200 -0.090 0.000 0.999 207 S CB -0.373 62.798 63.200 -0.048 0.000 0.844 207 S HN 0.581 nan 8.310 nan 0.000 0.459 208 Q N 0.705 120.505 119.800 0.000 0.000 2.050 208 Q HA -0.107 4.316 4.340 0.139 0.000 0.202 208 Q C 2.385 178.394 176.000 0.014 0.000 0.980 208 Q CA 1.510 57.323 55.803 0.017 0.000 0.840 208 Q CB -0.568 28.182 28.738 0.021 0.000 0.898 208 Q HN 0.699 nan 8.270 nan 0.000 0.424 209 Q N 0.504 120.304 119.800 -0.001 0.000 2.050 209 Q HA -0.128 4.295 4.340 0.139 0.000 0.202 209 Q C 2.117 178.114 176.000 -0.004 0.000 0.980 209 Q CA 1.175 56.976 55.803 -0.004 0.000 0.840 209 Q CB -0.003 28.726 28.738 -0.015 0.000 0.898 209 Q HN 0.265 nan 8.270 nan 0.000 0.424 210 K N 0.232 120.624 120.400 -0.013 0.000 2.057 210 K HA -0.142 4.261 4.320 0.139 0.000 0.207 210 K C 2.106 178.722 176.600 0.026 0.000 1.049 210 K CA 1.158 57.439 56.287 -0.010 0.000 0.931 210 K CB -0.198 32.288 32.500 -0.025 0.000 0.714 210 K HN 0.147 nan 8.250 nan 0.000 0.440 211 A N 1.591 124.451 122.820 0.066 0.000 1.902 211 A HA -0.145 4.259 4.320 0.139 0.000 0.217 211 A C 2.391 180.060 177.584 0.142 0.000 1.181 211 A CA 1.912 54.044 52.037 0.158 0.000 0.623 211 A CB -0.722 18.356 19.000 0.129 0.000 0.818 211 A HN 0.344 nan 8.150 nan 0.000 0.443 212 A N -0.156 122.707 122.820 0.072 0.000 1.877 212 A HA -0.179 4.225 4.320 0.139 0.000 0.216 212 A C 2.273 179.871 177.584 0.022 0.000 1.186 212 A CA 1.571 53.638 52.037 0.050 0.000 0.620 212 A CB -0.481 18.535 19.000 0.027 0.000 0.822 212 A HN 0.560 nan 8.150 nan 0.000 0.443 213 R N -0.606 119.892 120.500 -0.003 0.000 2.075 213 R HA -0.045 4.379 4.340 0.139 0.000 0.232 213 R C 2.526 178.781 176.300 -0.075 0.000 1.126 213 R CA 1.149 57.229 56.100 -0.033 0.000 0.963 213 R CB -0.536 29.741 30.300 -0.037 0.000 0.858 213 R HN 0.504 nan 8.270 nan 0.000 0.435 214 A N 1.275 124.032 122.820 -0.106 0.000 1.908 214 A HA -0.276 4.128 4.320 0.139 0.000 0.218 214 A C 2.146 179.520 177.584 -0.349 0.000 1.181 214 A CA 1.598 53.465 52.037 -0.283 0.000 0.627 214 A CB -0.569 18.204 19.000 -0.379 0.000 0.818 214 A HN 0.396 nan 8.150 nan 0.000 0.445 215 Q N -0.345 119.388 119.800 -0.113 0.000 2.084 215 Q HA -0.142 4.282 4.340 0.139 0.000 0.202 215 Q C 2.218 178.209 176.000 -0.016 0.000 0.978 215 Q CA 1.850 57.676 55.803 0.038 0.000 0.844 215 Q CB -0.142 28.720 28.738 0.206 0.000 0.898 215 Q HN 0.612 nan 8.270 nan 0.000 0.426 216 S N 0.601 116.286 115.700 -0.024 0.000 2.382 216 S HA -0.098 4.456 4.470 0.139 0.000 0.228 216 S C 1.588 176.158 174.600 -0.049 0.000 1.027 216 S CA 1.212 59.397 58.200 -0.025 0.000 0.991 216 S CB -0.066 63.122 63.200 -0.020 0.000 0.823 216 S HN 0.338 nan 8.310 nan 0.000 0.469 217 K N 0.288 120.638 120.400 -0.084 0.000 2.439 217 K HA 0.101 4.504 4.320 0.139 0.000 0.197 217 K C 1.228 177.768 176.600 -0.100 0.000 1.041 217 K CA 0.541 56.773 56.287 -0.091 0.000 0.970 217 K CB -0.051 32.383 32.500 -0.111 0.000 0.773 217 K HN 0.461 nan 8.250 nan 0.000 0.479 218 G N 0.672 109.404 108.800 -0.114 0.000 2.131 218 G HA2 -0.256 3.787 3.960 0.139 0.000 0.223 218 G HA3 -0.256 3.787 3.960 0.139 0.000 0.223 218 G C 0.881 175.696 174.900 -0.143 0.000 0.990 218 G CA 0.063 45.111 45.100 -0.088 0.000 0.671 218 G HN 0.324 nan 8.290 nan 0.000 0.521 219 C N -0.508 118.608 119.300 -0.307 0.000 2.409 219 C HA 0.092 4.635 4.460 0.139 0.000 0.284 219 C C 2.144 176.937 174.990 -0.328 0.000 1.354 219 C CA 1.428 60.203 59.018 -0.406 0.000 1.787 219 C CB -1.272 26.071 27.740 -0.662 0.000 1.900 219 C HN 0.580 nan 8.230 nan 0.000 0.520 220 F N -0.125 119.817 119.950 -0.013 0.000 2.695 220 F HA 0.073 4.681 4.527 0.135 0.000 0.303 220 F C 2.354 178.152 175.800 -0.003 0.000 1.091 220 F CA -0.080 57.914 58.000 -0.009 0.000 1.300 220 F CB -0.395 38.600 39.000 -0.008 0.000 1.071 220 F HN 0.224 nan 8.300 nan 0.000 0.578 221 Q N 0.774 120.645 119.800 0.118 0.000 2.123 221 Q HA -0.114 4.310 4.340 0.139 0.000 0.199 221 Q C 2.564 178.607 176.000 0.072 0.000 0.966 221 Q CA 1.277 57.130 55.803 0.083 0.000 0.845 221 Q CB -0.176 28.588 28.738 0.044 0.000 0.907 221 Q HN 0.465 nan 8.270 nan 0.000 0.439 222 A N 2.083 124.941 122.820 0.063 0.000 1.877 222 A HA -0.259 4.144 4.320 0.139 0.000 0.216 222 A C 1.989 179.623 177.584 0.083 0.000 1.186 222 A CA 1.840 53.919 52.037 0.069 0.000 0.620 222 A CB -0.592 18.445 19.000 0.061 0.000 0.822 222 A HN 0.554 nan 8.150 nan 0.000 0.443 223 E N -0.366 119.884 120.200 0.082 0.000 2.152 223 E HA 0.007 4.440 4.350 0.139 0.000 0.192 223 E C 0.403 177.030 176.600 0.045 0.000 0.983 223 E CA 0.236 56.668 56.400 0.053 0.000 0.818 223 E CB -0.368 29.368 29.700 0.059 0.000 0.758 223 E HN 0.575 nan 8.360 nan 0.000 0.467 224 I N 2.846 123.458 120.570 0.071 0.000 2.496 224 I HA 0.027 4.280 4.170 0.139 0.000 0.285 224 I C -0.381 175.771 176.117 0.058 0.000 1.080 224 I CA -0.561 60.773 61.300 0.057 0.000 1.404 224 I CB 1.418 39.458 38.000 0.066 0.000 1.403 224 I HN -0.055 nan 8.210 nan 0.000 0.539 225 V N 7.435 127.381 119.914 0.054 0.000 2.394 225 V HA 0.323 4.526 4.120 0.139 0.000 0.282 225 V C -2.220 173.917 176.094 0.071 0.000 1.031 225 V CA -2.140 60.194 62.300 0.056 0.000 0.881 225 V CB 0.917 32.767 31.823 0.045 0.000 0.982 225 V HN 0.580 nan 8.190 nan 0.000 0.451 226 P HA 0.200 nan 4.420 nan 0.000 0.266 226 P C -0.749 176.606 177.300 0.092 0.000 1.195 226 P CA 0.050 63.196 63.100 0.077 0.000 0.768 226 P CB 0.614 32.347 31.700 0.056 0.000 0.838 227 V N 3.306 123.305 119.914 0.142 0.000 2.487 227 V HA 0.320 4.524 4.120 0.139 0.000 0.298 227 V C 0.121 176.306 176.094 0.153 0.000 1.028 227 V CA -0.347 62.042 62.300 0.148 0.000 0.860 227 V CB 1.926 33.877 31.823 0.214 0.000 0.991 227 V HN 0.455 nan 8.190 nan 0.000 0.427 228 T N 3.683 118.295 114.554 0.096 0.000 2.767 228 T HA 0.623 5.056 4.350 0.139 0.000 0.284 228 T C -0.013 174.738 174.700 0.085 0.000 0.973 228 T CA -0.103 62.048 62.100 0.085 0.000 0.996 228 T CB 1.495 70.396 68.868 0.055 0.000 0.927 228 T HN 0.852 nan 8.240 nan 0.000 0.456 229 T N 1.274 115.890 114.554 0.105 0.000 2.681 229 T HA 0.729 5.162 4.350 0.139 0.000 0.296 229 T C -0.885 173.872 174.700 0.095 0.000 1.157 229 T CA -0.574 61.586 62.100 0.101 0.000 1.025 229 T CB 1.503 70.458 68.868 0.144 0.000 1.441 229 T HN 0.708 nan 8.240 nan 0.000 0.504 230 T N -0.842 113.774 114.554 0.103 0.000 2.918 230 T HA 0.807 5.241 4.350 0.139 0.000 0.286 230 T C -0.932 173.858 174.700 0.149 0.000 1.026 230 T CA -0.700 61.467 62.100 0.112 0.000 1.031 230 T CB 1.504 70.434 68.868 0.104 0.000 1.046 230 T HN 0.507 nan 8.240 nan 0.000 0.479 231 V N 1.573 121.578 119.914 0.153 0.000 2.823 231 V HA 0.481 4.685 4.120 0.139 0.000 0.312 231 V C -1.116 175.134 176.094 0.259 0.000 1.072 231 V CA -0.824 61.577 62.300 0.169 0.000 0.937 231 V CB 1.922 33.797 31.823 0.087 0.000 1.013 231 V HN 1.045 nan 8.190 nan 0.000 0.430 232 H N 3.450 122.532 119.070 0.020 0.000 2.551 232 H HA 0.554 5.193 4.556 0.140 0.000 0.358 232 H C -0.217 175.118 175.328 0.011 0.000 1.151 232 H CA -0.652 55.405 56.048 0.014 0.000 1.374 232 H CB 0.903 30.673 29.762 0.013 0.000 1.473 232 H HN 0.845 nan 8.280 nan 0.000 0.574 233 D N -0.153 120.312 120.400 0.109 0.000 2.689 233 D HA 0.088 4.812 4.640 0.139 0.000 0.255 233 D C 0.688 177.014 176.300 0.044 0.000 1.113 233 D CA -0.613 53.422 54.000 0.057 0.000 1.115 233 D CB 0.564 41.381 40.800 0.027 0.000 1.334 233 D HN 0.360 nan 8.370 nan 0.000 0.621 234 D N -0.622 119.794 120.400 0.027 0.000 2.472 234 D HA -0.270 4.454 4.640 0.139 0.000 0.194 234 D C 1.454 177.763 176.300 0.016 0.000 1.023 234 D CA 3.914 57.926 54.000 0.019 0.000 0.869 234 D CB -0.141 40.666 40.800 0.011 0.000 0.997 234 D HN 0.552 nan 8.370 nan 0.000 0.463 235 K N -1.140 119.263 120.400 0.006 0.000 2.437 235 K HA 0.552 4.955 4.320 0.139 0.000 0.205 235 K C 1.288 177.880 176.600 -0.012 0.000 1.026 235 K CA 0.818 57.104 56.287 -0.002 0.000 1.153 235 K CB -0.023 32.474 32.500 -0.005 0.000 0.863 235 K HN 0.483 nan 8.250 nan 0.000 0.502 236 G N -0.478 108.313 108.800 -0.016 0.000 2.234 236 G HA2 -0.219 3.825 3.960 0.139 0.000 0.235 236 G HA3 -0.219 3.825 3.960 0.139 0.000 0.235 236 G C 0.655 175.477 174.900 -0.130 0.000 0.997 236 G CA 0.248 45.318 45.100 -0.050 0.000 0.623 236 G HN 0.682 nan 8.290 nan 0.000 0.514 237 T N 3.650 118.149 114.554 -0.091 0.000 2.834 237 T HA 0.415 4.848 4.350 0.139 0.000 0.298 237 T C 0.590 175.210 174.700 -0.133 0.000 0.966 237 T CA 0.078 62.116 62.100 -0.104 0.000 1.141 237 T CB 0.949 69.786 68.868 -0.051 0.000 0.905 237 T HN 0.381 nan 8.240 nan 0.000 0.535 238 K N 4.253 124.548 120.400 -0.175 0.000 2.451 238 K HA 0.178 4.582 4.320 0.139 0.000 0.280 238 K C 0.153 176.739 176.600 -0.023 0.000 1.020 238 K CA -0.214 56.005 56.287 -0.114 0.000 1.008 238 K CB 0.497 32.941 32.500 -0.093 0.000 0.917 238 K HN 0.371 nan 8.250 nan 0.000 0.478 239 R N 1.545 122.058 120.500 0.022 0.000 2.480 239 R HA 0.203 4.626 4.340 0.139 0.000 0.306 239 R C -0.407 175.917 176.300 0.040 0.000 0.958 239 R CA -0.699 55.416 56.100 0.026 0.000 0.861 239 R CB 1.814 32.128 30.300 0.025 0.000 1.171 239 R HN 0.487 nan 8.270 nan 0.000 0.445 240 S N 3.155 118.875 115.700 0.032 0.000 2.549 240 S HA 0.430 4.983 4.470 0.139 0.000 0.279 240 S C 0.482 175.105 174.600 0.038 0.000 1.321 240 S CA -0.303 57.920 58.200 0.038 0.000 1.054 240 S CB 0.103 63.321 63.200 0.030 0.000 0.899 240 S HN 0.518 nan 8.310 nan 0.000 0.497 241 I N 0.285 120.883 120.570 0.047 0.000 3.102 241 I HA 0.665 4.919 4.170 0.139 0.000 0.310 241 I C -0.937 175.211 176.117 0.052 0.000 1.246 241 I CA -0.766 60.558 61.300 0.039 0.000 0.979 241 I CB 2.550 40.568 38.000 0.029 0.000 1.267 241 I HN 0.296 nan 8.210 nan 0.000 0.451 242 T N 2.892 117.469 114.554 0.038 0.000 2.840 242 T HA 0.518 4.951 4.350 0.139 0.000 0.287 242 T C -0.637 174.077 174.700 0.025 0.000 0.991 242 T CA -0.438 61.691 62.100 0.048 0.000 0.964 242 T CB 1.685 70.577 68.868 0.039 0.000 0.954 242 T HN 0.423 nan 8.240 nan 0.000 0.438 243 V N 4.175 124.111 119.914 0.037 0.000 2.350 243 V HA 0.390 4.593 4.120 0.139 0.000 0.276 243 V C 1.356 177.451 176.094 0.002 0.000 1.028 243 V CA -0.354 61.918 62.300 -0.047 0.000 0.860 243 V CB 1.004 32.688 31.823 -0.231 0.000 0.990 243 V HN 1.132 nan 8.190 nan 0.000 0.453 244 T N 0.880 115.424 114.554 -0.015 0.000 3.003 244 T HA 0.330 4.763 4.350 0.139 0.000 0.261 244 T C 0.324 175.027 174.700 0.004 0.000 1.003 244 T CA -0.071 62.036 62.100 0.012 0.000 0.917 244 T CB 0.289 69.169 68.868 0.020 0.000 1.084 244 T HN 0.553 nan 8.240 nan 0.000 0.522 245 Q N 1.010 120.791 119.800 -0.033 0.000 2.345 245 Q HA 0.324 4.748 4.340 0.139 0.000 0.275 245 Q C -1.688 174.267 176.000 -0.075 0.000 1.063 245 Q CA -0.935 54.851 55.803 -0.028 0.000 0.819 245 Q CB 2.067 30.799 28.738 -0.010 0.000 1.356 245 Q HN 0.243 nan 8.270 nan 0.000 0.418 246 D N 2.437 122.789 120.400 -0.080 0.000 2.382 246 D HA -0.026 4.698 4.640 0.139 0.000 0.259 246 D C 0.501 176.747 176.300 -0.089 0.000 1.224 246 D CA 0.600 54.529 54.000 -0.119 0.000 0.894 246 D CB 0.890 41.574 40.800 -0.192 0.000 1.127 246 D HN 0.510 nan 8.370 nan 0.000 0.487 247 E N 1.436 121.574 120.200 -0.103 0.000 2.274 247 E HA -0.069 4.364 4.350 0.139 0.000 0.194 247 E C 1.866 178.434 176.600 -0.053 0.000 0.996 247 E CA 0.381 56.732 56.400 -0.082 0.000 0.840 247 E CB 0.208 29.845 29.700 -0.105 0.000 0.772 247 E HN 0.522 nan 8.360 nan 0.000 0.491 248 G N 1.029 109.799 108.800 -0.051 0.000 2.813 248 G HA2 -0.006 4.037 3.960 0.139 0.000 0.209 248 G HA3 -0.006 4.037 3.960 0.139 0.000 0.209 248 G C 0.736 175.626 174.900 -0.016 0.000 1.150 248 G CA -0.310 44.772 45.100 -0.029 0.000 0.785 248 G HN 0.061 nan 8.290 nan 0.000 0.535 249 I N 1.864 122.424 120.570 -0.016 0.000 2.494 249 I HA 0.144 4.397 4.170 0.139 0.000 0.289 249 I C 0.163 176.286 176.117 0.010 0.000 1.106 249 I CA 0.050 61.355 61.300 0.008 0.000 1.369 249 I CB 0.552 38.571 38.000 0.032 0.000 1.410 249 I HN -0.112 nan 8.210 nan 0.000 0.523 250 R N 8.511 129.018 120.500 0.013 0.000 2.396 250 R HA 0.250 4.674 4.340 0.139 0.000 0.292 250 R C -1.807 174.501 176.300 0.014 0.000 1.240 250 R CA -1.524 54.583 56.100 0.011 0.000 1.270 250 R CB 1.063 31.369 30.300 0.010 0.000 1.108 250 R HN 0.373 nan 8.270 nan 0.000 0.573 251 P HA -0.127 nan 4.420 nan 0.000 0.223 251 P C 1.019 178.325 177.300 0.010 0.000 1.144 251 P CA 1.049 64.156 63.100 0.013 0.000 0.783 251 P CB 0.270 31.977 31.700 0.012 0.000 0.771 252 S N -2.379 113.326 115.700 0.009 0.000 2.607 252 S HA -0.008 4.546 4.470 0.139 0.000 0.224 252 S C 0.843 175.449 174.600 0.011 0.000 0.969 252 S CA 0.059 58.264 58.200 0.009 0.000 0.927 252 S CB -1.582 61.623 63.200 0.007 0.000 0.772 252 S HN 0.058 nan 8.310 nan 0.000 0.533 253 T N 4.026 118.589 114.554 0.014 0.000 2.871 253 T HA 0.325 4.758 4.350 0.139 0.000 0.296 253 T C 0.465 175.175 174.700 0.017 0.000 0.998 253 T CA 0.561 62.672 62.100 0.018 0.000 1.162 253 T CB 0.412 69.293 68.868 0.023 0.000 0.947 253 T HN 0.662 nan 8.240 nan 0.000 0.536 254 T N 0.786 115.351 114.554 0.019 0.000 2.930 254 T HA 0.535 4.968 4.350 0.139 0.000 0.290 254 T C 1.098 175.812 174.700 0.023 0.000 1.052 254 T CA -1.113 60.998 62.100 0.018 0.000 1.017 254 T CB 1.510 70.387 68.868 0.014 0.000 1.137 254 T HN 0.325 nan 8.240 nan 0.000 0.511 255 M N 1.336 120.949 119.600 0.022 0.000 2.200 255 M HA 0.132 4.695 4.480 0.139 0.000 0.265 255 M C 2.477 178.793 176.300 0.026 0.000 1.066 255 M CA 2.502 57.818 55.300 0.027 0.000 1.127 255 M CB -1.288 31.327 32.600 0.025 0.000 1.379 255 M HN 0.955 nan 8.290 nan 0.000 0.420 256 E N -0.377 119.836 120.200 0.021 0.000 2.085 256 E HA -0.053 4.381 4.350 0.139 0.000 0.194 256 E C 2.118 178.731 176.600 0.020 0.000 0.994 256 E CA 1.639 58.050 56.400 0.019 0.000 0.801 256 E CB -1.968 27.741 29.700 0.015 0.000 0.743 256 E HN 0.751 nan 8.360 nan 0.000 0.453 257 G N 0.224 109.036 108.800 0.020 0.000 2.402 257 G HA2 -0.100 3.943 3.960 0.139 0.000 0.216 257 G HA3 -0.100 3.943 3.960 0.139 0.000 0.216 257 G C 1.873 176.788 174.900 0.026 0.000 1.162 257 G CA 0.940 46.053 45.100 0.021 0.000 0.777 257 G HN 0.437 nan 8.290 nan 0.000 0.539 258 L N 0.687 121.929 121.223 0.032 0.000 2.046 258 L HA -0.074 4.350 4.340 0.139 0.000 0.208 258 L C 3.372 180.267 176.870 0.041 0.000 1.077 258 L CA 1.039 55.904 54.840 0.041 0.000 0.747 258 L CB -0.348 41.741 42.059 0.050 0.000 0.896 258 L HN 0.313 nan 8.230 nan 0.000 0.432 259 A N -0.404 122.438 122.820 0.036 0.000 2.019 259 A HA -0.186 4.217 4.320 0.139 0.000 0.219 259 A C 2.250 179.851 177.584 0.029 0.000 1.164 259 A CA 1.375 53.433 52.037 0.034 0.000 0.644 259 A CB -0.279 18.739 19.000 0.030 0.000 0.805 259 A HN 0.318 nan 8.150 nan 0.000 0.449 260 K N -0.713 119.702 120.400 0.026 0.000 2.365 260 K HA 0.190 4.593 4.320 0.139 0.000 0.197 260 K C -0.036 176.577 176.600 0.021 0.000 1.042 260 K CA -0.112 56.187 56.287 0.021 0.000 0.987 260 K CB -0.154 32.356 32.500 0.017 0.000 0.779 260 K HN 0.428 nan 8.250 nan 0.000 0.484 261 L N 2.753 123.992 121.223 0.026 0.000 2.461 261 L HA 0.014 4.438 4.340 0.139 0.000 0.272 261 L C 0.498 177.382 176.870 0.024 0.000 1.197 261 L CA -0.165 54.690 54.840 0.025 0.000 0.836 261 L CB 0.363 42.442 42.059 0.033 0.000 1.105 261 L HN 0.137 nan 8.230 nan 0.000 0.477 262 K N 2.588 122.997 120.400 0.015 0.000 2.202 262 K HA 0.407 4.811 4.320 0.139 0.000 0.264 262 K C -2.571 174.039 176.600 0.017 0.000 1.010 262 K CA -1.706 54.587 56.287 0.011 0.000 0.940 262 K CB 0.222 32.720 32.500 -0.002 0.000 0.983 262 K HN 0.173 nan 8.250 nan 0.000 0.475 263 P HA 0.003 nan 4.420 nan 0.000 0.268 263 P C -0.424 176.879 177.300 0.006 0.000 1.205 263 P CA -0.195 62.933 63.100 0.045 0.000 0.771 263 P CB 1.186 32.917 31.700 0.053 0.000 0.858 264 A N 1.484 124.309 122.820 0.009 0.000 2.132 264 A HA 0.117 4.521 4.320 0.139 0.000 0.213 264 A C 0.890 178.145 177.584 -0.548 0.000 1.154 264 A CA 0.943 52.821 52.037 -0.265 0.000 0.753 264 A CB -0.718 18.085 19.000 -0.327 0.000 0.826 264 A HN 0.538 nan 8.150 nan 0.000 0.469 265 F N -1.567 118.396 119.950 0.022 0.000 2.876 265 F HA 0.401 5.006 4.527 0.131 0.000 0.344 265 F C 0.405 176.202 175.800 -0.005 0.000 1.029 265 F CA -0.029 57.977 58.000 0.008 0.000 1.154 265 F CB 0.858 39.857 39.000 -0.003 0.000 1.040 265 F HN -0.098 nan 8.300 nan 0.000 0.576 266 K N 0.637 121.133 120.400 0.160 0.000 2.550 266 K HA 0.483 4.887 4.320 0.139 0.000 0.252 266 K C 0.787 177.418 176.600 0.052 0.000 0.943 266 K CA 0.198 56.538 56.287 0.089 0.000 0.806 266 K CB 1.941 34.485 32.500 0.073 0.000 1.289 266 K HN -0.138 nan 8.250 nan 0.000 0.435 267 K N 1.530 121.949 120.400 0.032 0.000 2.015 267 K HA -0.205 4.199 4.320 0.139 0.000 0.216 267 K C 1.275 177.887 176.600 0.019 0.000 1.052 267 K CA 2.736 59.035 56.287 0.020 0.000 0.937 267 K CB -1.457 31.050 32.500 0.012 0.000 0.719 267 K HN 0.839 nan 8.250 nan 0.000 0.446 268 D N 0.371 120.781 120.400 0.016 0.000 2.615 268 D HA 0.484 5.208 4.640 0.139 0.000 0.236 268 D C 0.667 176.977 176.300 0.017 0.000 1.233 268 D CA 0.228 54.236 54.000 0.014 0.000 0.829 268 D CB -0.231 40.573 40.800 0.006 0.000 1.024 268 D HN 0.817 nan 8.370 nan 0.000 0.490 269 G N -0.526 108.292 108.800 0.029 0.000 2.580 269 G HA2 0.409 4.452 3.960 0.139 0.000 0.278 269 G HA3 0.409 4.452 3.960 0.139 0.000 0.278 269 G C 1.168 176.092 174.900 0.041 0.000 1.212 269 G CA 0.537 45.658 45.100 0.035 0.000 0.939 269 G HN 0.625 nan 8.290 nan 0.000 0.513 270 S N -1.872 113.853 115.700 0.041 0.000 2.578 270 S HA 0.163 4.716 4.470 0.139 0.000 0.228 270 S C 0.705 175.350 174.600 0.076 0.000 1.022 270 S CA -0.114 58.116 58.200 0.049 0.000 0.967 270 S CB 0.312 63.532 63.200 0.034 0.000 0.914 270 S HN 0.421 nan 8.310 nan 0.000 0.515 271 T N 3.979 118.592 114.554 0.097 0.000 2.794 271 T HA 0.534 4.968 4.350 0.139 0.000 0.296 271 T C 0.225 175.055 174.700 0.217 0.000 0.949 271 T CA 0.044 62.245 62.100 0.168 0.000 1.101 271 T CB 1.146 70.121 68.868 0.178 0.000 0.905 271 T HN 0.612 nan 8.240 nan 0.000 0.516 272 T N -0.735 113.942 114.554 0.206 0.000 2.864 272 T HA 0.693 5.126 4.350 0.139 0.000 0.289 272 T C 1.545 176.347 174.700 0.170 0.000 1.082 272 T CA -0.428 61.764 62.100 0.153 0.000 1.009 272 T CB 1.321 70.248 68.868 0.098 0.000 1.234 272 T HN 0.356 nan 8.240 nan 0.000 0.526 273 A N 0.340 123.219 122.820 0.098 0.000 1.978 273 A HA 0.170 4.573 4.320 0.139 0.000 0.220 273 A C 2.278 179.913 177.584 0.086 0.000 1.170 273 A CA 2.033 54.119 52.037 0.082 0.000 0.636 273 A CB -1.598 17.421 19.000 0.031 0.000 0.810 273 A HN 1.169 nan 8.150 nan 0.000 0.448 274 G N 0.402 109.252 108.800 0.083 0.000 2.430 274 G HA2 -0.150 3.893 3.960 0.139 0.000 0.216 274 G HA3 -0.150 3.893 3.960 0.139 0.000 0.216 274 G C 0.980 175.941 174.900 0.101 0.000 1.146 274 G CA 1.040 46.187 45.100 0.078 0.000 0.793 274 G HN 0.780 nan 8.290 nan 0.000 0.537 275 N N -0.589 118.188 118.700 0.129 0.000 2.214 275 N HA 0.209 5.033 4.740 0.139 0.000 0.214 275 N C 0.087 175.701 175.510 0.174 0.000 1.132 275 N CA -0.296 52.845 53.050 0.153 0.000 0.856 275 N CB 0.612 39.188 38.487 0.148 0.000 1.020 275 N HN 0.030 nan 8.380 nan 0.000 0.509 276 S N -0.436 115.361 115.700 0.162 0.000 2.648 276 S HA 0.551 5.105 4.470 0.139 0.000 0.305 276 S C -0.290 174.309 174.600 -0.001 0.000 1.094 276 S CA -0.900 57.364 58.200 0.108 0.000 0.983 276 S CB 1.358 64.701 63.200 0.238 0.000 1.101 276 S HN 0.403 nan 8.310 nan 0.000 0.514 277 S N 0.804 116.417 115.700 -0.145 0.000 2.572 277 S HA 0.474 5.028 4.470 0.139 0.000 0.279 277 S C 0.063 174.653 174.600 -0.016 0.000 1.341 277 S CA -0.412 57.742 58.200 -0.077 0.000 1.043 277 S CB 0.094 63.233 63.200 -0.101 0.000 0.887 277 S HN 0.905 nan 8.310 nan 0.000 0.516 278 Q N 2.244 122.052 119.800 0.014 0.000 2.261 278 Q HA 0.534 4.958 4.340 0.139 0.000 0.252 278 Q C -0.120 175.891 176.000 0.019 0.000 0.915 278 Q CA -0.841 54.974 55.803 0.020 0.000 0.915 278 Q CB 0.747 29.492 28.738 0.012 0.000 1.204 278 Q HN 0.904 nan 8.270 nan 0.000 0.421 279 V N 2.824 122.747 119.914 0.016 0.000 2.599 279 V HA 0.401 4.604 4.120 0.139 0.000 0.300 279 V C 0.201 176.294 176.094 -0.002 0.000 1.034 279 V CA 0.531 62.832 62.300 0.001 0.000 1.115 279 V CB 0.716 32.545 31.823 0.010 0.000 0.934 279 V HN 1.028 nan 8.190 nan 0.000 0.485 280 S N 3.187 118.881 115.700 -0.011 0.000 2.607 280 S HA 0.536 5.090 4.470 0.139 0.000 0.273 280 S C -1.539 173.073 174.600 0.021 0.000 1.148 280 S CA -0.978 57.227 58.200 0.007 0.000 0.833 280 S CB 1.990 65.198 63.200 0.013 0.000 1.130 280 S HN 0.754 nan 8.310 nan 0.000 0.470 281 D N 0.551 120.994 120.400 0.072 0.000 2.362 281 D HA 0.745 5.468 4.640 0.139 0.000 0.247 281 D C 0.005 176.415 176.300 0.182 0.000 1.050 281 D CA -0.119 53.952 54.000 0.117 0.000 0.839 281 D CB 1.775 42.691 40.800 0.194 0.000 1.283 281 D HN 0.805 nan 8.370 nan 0.000 0.477 282 G N -0.607 108.247 108.800 0.090 0.000 2.387 282 G HA2 0.626 4.670 3.960 0.139 0.000 0.294 282 G HA3 0.626 4.670 3.960 0.139 0.000 0.294 282 G C -1.869 173.028 174.900 -0.005 0.000 1.509 282 G CA -0.464 44.685 45.100 0.082 0.000 0.806 282 G HN 0.585 nan 8.290 nan 0.000 0.546 283 A N -0.834 121.974 122.820 -0.020 0.000 2.527 283 A HA 1.132 5.536 4.320 0.139 0.000 0.293 283 A C -0.288 177.280 177.584 -0.027 0.000 1.117 283 A CA -0.025 51.987 52.037 -0.040 0.000 0.723 283 A CB 1.788 20.742 19.000 -0.078 0.000 1.313 283 A HN 2.588 nan 8.150 nan 0.000 0.411 284 A N -0.511 122.289 122.820 -0.033 0.000 2.566 284 A HA 0.890 5.294 4.320 0.139 0.000 0.297 284 A C -0.647 176.910 177.584 -0.046 0.000 1.059 284 A CA 0.159 52.173 52.037 -0.038 0.000 0.691 284 A CB 1.163 20.145 19.000 -0.031 0.000 1.282 284 A HN 2.546 nan 8.150 nan 0.000 0.401 285 A N 1.503 124.288 122.820 -0.059 0.000 2.393 285 A HA 0.849 5.253 4.320 0.139 0.000 0.306 285 A C -1.053 176.485 177.584 -0.076 0.000 1.050 285 A CA -0.358 51.643 52.037 -0.059 0.000 0.724 285 A CB 0.864 19.831 19.000 -0.054 0.000 1.248 285 A HN 0.894 nan 8.150 nan 0.000 0.424 286 I N 2.039 122.575 120.570 -0.057 0.000 2.533 286 I HA 0.327 4.580 4.170 0.139 0.000 0.290 286 I C -1.240 174.863 176.117 -0.022 0.000 1.056 286 I CA -0.750 60.518 61.300 -0.053 0.000 1.057 286 I CB 2.048 40.026 38.000 -0.037 0.000 1.240 286 I HN 0.537 nan 8.210 nan 0.000 0.423 287 L N 7.320 128.541 121.223 -0.003 0.000 2.275 287 L HA 0.603 5.026 4.340 0.139 0.000 0.288 287 L C -1.013 175.878 176.870 0.036 0.000 1.046 287 L CA -0.036 54.815 54.840 0.019 0.000 0.805 287 L CB 1.078 43.164 42.059 0.045 0.000 1.193 287 L HN 0.411 nan 8.230 nan 0.000 0.426 288 L N 4.688 125.932 121.223 0.035 0.000 2.341 288 L HA 0.989 5.412 4.340 0.139 0.000 0.267 288 L C -0.502 176.402 176.870 0.056 0.000 1.009 288 L CA -0.321 54.551 54.840 0.055 0.000 0.819 288 L CB 1.987 44.085 42.059 0.064 0.000 1.323 288 L HN 0.721 nan 8.230 nan 0.000 0.425 289 A N 1.304 124.161 122.820 0.060 0.000 2.594 289 A HA 0.699 5.102 4.320 0.139 0.000 0.295 289 A C -1.037 176.578 177.584 0.053 0.000 1.071 289 A CA -0.747 51.325 52.037 0.059 0.000 0.685 289 A CB 1.449 20.476 19.000 0.044 0.000 1.285 289 A HN 0.658 nan 8.150 nan 0.000 0.405 290 R N 0.614 121.145 120.500 0.051 0.000 2.570 290 R HA 0.124 4.547 4.340 0.139 0.000 0.277 290 R C 1.520 177.836 176.300 0.027 0.000 1.039 290 R CA 0.282 56.402 56.100 0.034 0.000 1.065 290 R CB 0.410 30.727 30.300 0.029 0.000 0.964 290 R HN 0.853 nan 8.270 nan 0.000 0.428 291 R N 2.052 122.564 120.500 0.020 0.000 2.096 291 R HA -0.186 4.237 4.340 0.139 0.000 0.240 291 R C 1.744 178.050 176.300 0.010 0.000 1.139 291 R CA 2.390 58.498 56.100 0.014 0.000 0.952 291 R CB -0.264 30.041 30.300 0.008 0.000 0.854 291 R HN 0.829 nan 8.270 nan 0.000 0.436 292 S N 0.015 115.721 115.700 0.010 0.000 2.419 292 S HA -0.142 4.412 4.470 0.139 0.000 0.233 292 S C 1.879 176.485 174.600 0.010 0.000 1.016 292 S CA 1.307 59.512 58.200 0.007 0.000 0.974 292 S CB -0.143 63.061 63.200 0.006 0.000 0.786 292 S HN 0.279 nan 8.310 nan 0.000 0.492 293 K N 2.235 122.644 120.400 0.016 0.000 2.062 293 K HA 0.314 4.718 4.320 0.139 0.000 0.205 293 K C 2.242 178.852 176.600 0.016 0.000 1.051 293 K CA 1.181 57.479 56.287 0.019 0.000 0.941 293 K CB -1.101 31.417 32.500 0.029 0.000 0.719 293 K HN 0.361 nan 8.250 nan 0.000 0.440 294 A N 0.986 123.816 122.820 0.017 0.000 1.917 294 A HA -0.240 4.163 4.320 0.139 0.000 0.219 294 A C 1.981 179.568 177.584 0.006 0.000 1.182 294 A CA 2.108 54.153 52.037 0.013 0.000 0.633 294 A CB -0.598 18.410 19.000 0.015 0.000 0.819 294 A HN 0.518 nan 8.150 nan 0.000 0.448 295 E N -0.915 119.287 120.200 0.004 0.000 2.072 295 E HA -0.176 4.258 4.350 0.139 0.000 0.190 295 E C 2.112 178.712 176.600 0.000 0.000 0.982 295 E CA 0.942 57.342 56.400 -0.001 0.000 0.803 295 E CB -0.170 29.529 29.700 -0.002 0.000 0.755 295 E HN 0.791 nan 8.360 nan 0.000 0.453 296 E N 0.978 121.180 120.200 0.003 0.000 2.049 296 E HA -0.209 4.225 4.350 0.139 0.000 0.198 296 E C 1.868 178.470 176.600 0.003 0.000 1.007 296 E CA 1.029 57.431 56.400 0.003 0.000 0.809 296 E CB -0.004 29.700 29.700 0.007 0.000 0.749 296 E HN 0.220 nan 8.360 nan 0.000 0.450 297 L N -0.455 120.770 121.223 0.004 0.000 2.599 297 L HA 0.154 4.578 4.340 0.139 0.000 0.230 297 L C 1.300 178.169 176.870 -0.002 0.000 1.141 297 L CA 0.352 55.193 54.840 0.002 0.000 0.877 297 L CB 0.029 42.090 42.059 0.004 0.000 1.009 297 L HN 0.384 nan 8.230 nan 0.000 0.447 298 G N 1.042 109.840 108.800 -0.003 0.000 2.246 298 G HA2 -0.272 3.772 3.960 0.139 0.000 0.273 298 G HA3 -0.272 3.772 3.960 0.139 0.000 0.273 298 G C 0.024 174.918 174.900 -0.009 0.000 1.055 298 G CA -0.114 44.981 45.100 -0.007 0.000 0.851 298 G HN 0.238 nan 8.290 nan 0.000 0.500 299 L N 0.925 122.145 121.223 -0.005 0.000 2.357 299 L HA 0.473 4.896 4.340 0.139 0.000 0.273 299 L C -1.122 175.745 176.870 -0.006 0.000 1.080 299 L CA -2.172 52.664 54.840 -0.005 0.000 0.803 299 L CB 0.981 43.043 42.059 0.005 0.000 1.174 299 L HN 0.015 nan 8.230 nan 0.000 0.443 300 P HA 0.195 nan 4.420 nan 0.000 0.272 300 P C -0.829 176.475 177.300 0.007 0.000 1.230 300 P CA -0.077 63.019 63.100 -0.007 0.000 0.788 300 P CB 0.874 32.567 31.700 -0.011 0.000 0.949 301 I N 2.264 122.830 120.570 -0.006 0.000 2.354 301 I HA 0.108 4.361 4.170 0.139 0.000 0.286 301 I C 1.332 177.440 176.117 -0.014 0.000 1.007 301 I CA -0.582 60.713 61.300 -0.008 0.000 1.167 301 I CB 1.650 39.629 38.000 -0.036 0.000 1.320 301 I HN 0.229 nan 8.210 nan 0.000 0.458 302 L N 6.279 127.525 121.223 0.038 0.000 2.202 302 L HA 0.476 4.899 4.340 0.139 0.000 0.205 302 L C 0.799 177.720 176.870 0.085 0.000 1.083 302 L CA 1.132 56.024 54.840 0.086 0.000 0.790 302 L CB 0.082 42.208 42.059 0.112 0.000 0.942 302 L HN 0.620 nan 8.230 nan 0.000 0.452 303 G N -2.066 106.775 108.800 0.069 0.000 2.649 303 G HA2 0.542 4.585 3.960 0.139 0.000 0.290 303 G HA3 0.542 4.585 3.960 0.139 0.000 0.290 303 G C -2.053 172.929 174.900 0.136 0.000 1.426 303 G CA -0.306 44.860 45.100 0.110 0.000 0.794 303 G HN -0.148 nan 8.290 nan 0.000 0.483 304 V N 0.631 120.654 119.914 0.182 0.000 2.531 304 V HA 0.454 4.657 4.120 0.139 0.000 0.301 304 V C -0.404 175.796 176.094 0.177 0.000 1.034 304 V CA -0.760 61.629 62.300 0.148 0.000 0.865 304 V CB 1.520 33.390 31.823 0.077 0.000 0.995 304 V HN 0.767 nan 8.190 nan 0.000 0.424 305 L N 6.183 127.464 121.223 0.096 0.000 2.418 305 L HA 0.411 4.834 4.340 0.139 0.000 0.274 305 L C 1.136 177.937 176.870 -0.114 0.000 1.135 305 L CA 0.811 55.557 54.840 -0.157 0.000 0.870 305 L CB 0.372 42.343 42.059 -0.147 0.000 1.154 305 L HN 0.533 nan 8.230 nan 0.000 0.462 306 R N 2.085 122.490 120.500 -0.159 0.000 2.221 306 R HA 0.324 4.748 4.340 0.139 0.000 0.195 306 R C -0.020 176.231 176.300 -0.082 0.000 0.956 306 R CA 0.776 56.835 56.100 -0.068 0.000 1.064 306 R CB -0.117 30.178 30.300 -0.007 0.000 1.049 306 R HN 0.773 nan 8.270 nan 0.000 0.534 307 S N -1.176 114.451 115.700 -0.121 0.000 2.550 307 S HA 0.537 5.091 4.470 0.139 0.000 0.270 307 S C -1.714 172.886 174.600 0.001 0.000 1.145 307 S CA -0.811 57.356 58.200 -0.056 0.000 0.852 307 S CB 2.031 65.197 63.200 -0.058 0.000 1.119 307 S HN 0.135 nan 8.310 nan 0.000 0.465 308 Y N 1.065 121.307 120.300 -0.097 0.000 2.361 308 Y HA 0.687 5.321 4.550 0.139 0.000 0.328 308 Y C -0.977 174.905 175.900 -0.030 0.000 1.044 308 Y CA -0.318 57.741 58.100 -0.068 0.000 1.085 308 Y CB 1.587 40.011 38.460 -0.059 0.000 1.194 308 Y HN 1.245 nan 8.280 nan 0.000 0.438 309 A N 5.307 127.854 122.820 -0.454 0.000 2.343 309 A HA 0.834 5.237 4.320 0.139 0.000 0.316 309 A C -1.887 175.389 177.584 -0.513 0.000 1.104 309 A CA -0.673 51.151 52.037 -0.356 0.000 0.768 309 A CB 1.285 20.185 19.000 -0.168 0.000 1.213 309 A HN 0.542 nan 8.150 nan 0.000 0.456 310 V N 3.254 122.955 119.914 -0.355 0.000 2.531 310 V HA 0.641 4.845 4.120 0.139 0.000 0.301 310 V C -0.121 175.912 176.094 -0.102 0.000 1.034 310 V CA -0.409 61.745 62.300 -0.242 0.000 0.865 310 V CB 1.481 33.183 31.823 -0.202 0.000 0.995 310 V HN 1.163 nan 8.190 nan 0.000 0.424 311 V N 1.873 121.753 119.914 -0.057 0.000 3.074 311 V HA 1.056 5.259 4.120 0.139 0.000 0.314 311 V C 0.189 176.272 176.094 -0.018 0.000 1.117 311 V CA -0.568 61.719 62.300 -0.022 0.000 1.014 311 V CB 1.985 33.818 31.823 0.016 0.000 1.057 311 V HN 0.906 nan 8.190 nan 0.000 0.438 312 G N 0.560 109.344 108.800 -0.028 0.000 2.388 312 G HA2 0.729 4.772 3.960 0.139 0.000 0.330 312 G HA3 0.729 4.772 3.960 0.139 0.000 0.330 312 G C -0.560 174.295 174.900 -0.076 0.000 1.142 312 G CA -0.130 44.948 45.100 -0.037 0.000 0.908 312 G HN 1.848 nan 8.290 nan 0.000 0.473 313 V N -0.620 119.250 119.914 -0.074 0.000 3.167 313 V HA 0.859 5.063 4.120 0.139 0.000 0.310 313 V C -2.833 173.217 176.094 -0.074 0.000 1.207 313 V CA -2.841 59.388 62.300 -0.117 0.000 1.059 313 V CB 1.840 33.590 31.823 -0.122 0.000 1.079 313 V HN 0.530 nan 8.190 nan 0.000 0.446 314 P HA 0.352 nan 4.420 nan 0.000 0.271 314 P C -2.356 174.924 177.300 -0.035 0.000 1.226 314 P CA -1.407 61.664 63.100 -0.048 0.000 0.765 314 P CB 0.325 31.999 31.700 -0.043 0.000 0.835 315 P HA -0.211 nan 4.420 nan 0.000 0.218 315 P C 1.220 178.501 177.300 -0.032 0.000 1.148 315 P CA 1.252 64.339 63.100 -0.022 0.000 0.822 315 P CB -0.002 31.687 31.700 -0.018 0.000 0.784 316 D N 0.149 120.526 120.400 -0.039 0.000 2.200 316 D HA -0.176 4.547 4.640 0.139 0.000 0.192 316 D C 1.158 177.423 176.300 -0.058 0.000 1.008 316 D CA 1.191 55.160 54.000 -0.052 0.000 0.872 316 D CB -0.237 40.533 40.800 -0.050 0.000 0.923 316 D HN 0.299 nan 8.370 nan 0.000 0.447 317 I N -2.056 118.493 120.570 -0.035 0.000 2.979 317 I HA 0.214 4.468 4.170 0.139 0.000 0.337 317 I C 1.211 177.319 176.117 -0.015 0.000 1.453 317 I CA -0.447 60.843 61.300 -0.017 0.000 0.891 317 I CB 0.246 38.284 38.000 0.064 0.000 1.887 317 I HN -0.210 nan 8.210 nan 0.000 0.546 318 M N 0.528 120.115 119.600 -0.021 0.000 2.260 318 M HA 0.068 4.632 4.480 0.139 0.000 0.261 318 M C 1.824 178.139 176.300 0.025 0.000 1.066 318 M CA 2.295 57.597 55.300 0.003 0.000 1.082 318 M CB -1.471 31.138 32.600 0.014 0.000 1.388 318 M HN 0.285 nan 8.290 nan 0.000 0.419 319 G N 1.731 110.540 108.800 0.016 0.000 2.479 319 G HA2 -0.115 3.928 3.960 0.139 0.000 0.220 319 G HA3 -0.115 3.928 3.960 0.139 0.000 0.220 319 G C 1.513 176.446 174.900 0.055 0.000 1.115 319 G CA 1.061 46.187 45.100 0.043 0.000 0.757 319 G HN 0.867 nan 8.290 nan 0.000 0.560 320 I N -1.346 119.245 120.570 0.035 0.000 3.291 320 I HA 0.234 4.487 4.170 0.139 0.000 0.279 320 I C 2.292 178.532 176.117 0.206 0.000 1.294 320 I CA 0.534 61.908 61.300 0.123 0.000 1.428 320 I CB -0.480 37.552 38.000 0.054 0.000 1.070 320 I HN -0.006 nan 8.210 nan 0.000 0.478 321 G N 2.955 111.834 108.800 0.131 0.000 2.599 321 G HA2 -0.242 3.801 3.960 0.139 0.000 0.219 321 G HA3 -0.242 3.801 3.960 0.139 0.000 0.219 321 G C -0.383 174.604 174.900 0.146 0.000 1.193 321 G CA 1.459 46.638 45.100 0.131 0.000 0.778 321 G HN 0.398 nan 8.290 nan 0.000 0.589 322 P HA -0.081 nan 4.420 nan 0.000 0.217 322 P C 2.062 179.361 177.300 -0.002 0.000 1.148 322 P CA 1.911 65.041 63.100 0.050 0.000 0.828 322 P CB -0.234 31.489 31.700 0.038 0.000 0.783 323 A N -2.229 120.580 122.820 -0.019 0.000 2.076 323 A HA -0.196 4.208 4.320 0.139 0.000 0.220 323 A C 1.553 178.856 177.584 -0.469 0.000 1.160 323 A CA 1.531 53.420 52.037 -0.248 0.000 0.653 323 A CB -1.474 17.365 19.000 -0.268 0.000 0.801 323 A HN 0.248 nan 8.150 nan 0.000 0.455 324 Y N -2.235 118.049 120.300 -0.027 0.000 2.535 324 Y HA 0.382 5.014 4.550 0.137 0.000 0.264 324 Y C 2.574 178.456 175.900 -0.029 0.000 1.087 324 Y CA 0.206 58.291 58.100 -0.024 0.000 1.285 324 Y CB -0.016 38.435 38.460 -0.015 0.000 1.200 324 Y HN 0.240 nan 8.280 nan 0.000 0.514 325 A N 0.433 123.308 122.820 0.092 0.000 1.897 325 A HA -0.065 4.338 4.320 0.139 0.000 0.215 325 A C 2.044 179.627 177.584 -0.000 0.000 1.181 325 A CA 1.257 53.308 52.037 0.023 0.000 0.620 325 A CB -0.781 18.221 19.000 0.005 0.000 0.821 325 A HN 0.396 nan 8.150 nan 0.000 0.443 326 I N 0.113 120.686 120.570 0.005 0.000 2.113 326 I HA -0.170 4.083 4.170 0.139 0.000 0.238 326 I C -0.561 175.561 176.117 0.009 0.000 1.070 326 I CA 1.546 62.864 61.300 0.030 0.000 1.332 326 I CB -1.054 36.981 38.000 0.058 0.000 1.044 326 I HN 0.188 nan 8.210 nan 0.000 0.402 327 P HA -0.162 nan 4.420 nan 0.000 0.217 327 P C 1.868 179.154 177.300 -0.023 0.000 1.151 327 P CA 1.390 64.469 63.100 -0.035 0.000 0.849 327 P CB -0.046 31.609 31.700 -0.075 0.000 0.787 328 V N -0.110 119.793 119.914 -0.019 0.000 2.358 328 V HA -0.210 3.994 4.120 0.139 0.000 0.246 328 V C 2.497 178.571 176.094 -0.033 0.000 1.047 328 V CA 2.080 64.367 62.300 -0.021 0.000 1.035 328 V CB -1.775 30.039 31.823 -0.015 0.000 0.658 328 V HN 0.102 nan 8.190 nan 0.000 0.452 329 A N -0.028 122.770 122.820 -0.037 0.000 1.908 329 A HA -0.165 4.238 4.320 0.139 0.000 0.218 329 A C 2.238 179.794 177.584 -0.047 0.000 1.181 329 A CA 1.851 53.862 52.037 -0.044 0.000 0.627 329 A CB -0.545 18.435 19.000 -0.033 0.000 0.818 329 A HN 0.497 nan 8.150 nan 0.000 0.445 330 L N -0.914 120.288 121.223 -0.035 0.000 2.017 330 L HA -0.225 4.199 4.340 0.139 0.000 0.208 330 L C 2.932 179.762 176.870 -0.066 0.000 1.073 330 L CA 1.622 56.429 54.840 -0.055 0.000 0.745 330 L CB -0.584 41.464 42.059 -0.018 0.000 0.894 330 L HN 0.509 nan 8.230 nan 0.000 0.432 331 Q N 1.152 120.925 119.800 -0.045 0.000 2.077 331 Q HA -0.273 4.150 4.340 0.139 0.000 0.206 331 Q C 2.101 178.074 176.000 -0.047 0.000 0.989 331 Q CA 1.975 57.753 55.803 -0.042 0.000 0.853 331 Q CB -0.050 28.671 28.738 -0.029 0.000 0.907 331 Q HN 0.469 nan 8.270 nan 0.000 0.418 332 K N -0.436 119.937 120.400 -0.045 0.000 2.148 332 K HA -0.035 4.368 4.320 0.139 0.000 0.204 332 K C 1.903 178.470 176.600 -0.055 0.000 1.050 332 K CA 1.048 57.310 56.287 -0.042 0.000 0.942 332 K CB -0.069 32.410 32.500 -0.034 0.000 0.724 332 K HN 0.225 nan 8.250 nan 0.000 0.446 333 A N 0.300 123.071 122.820 -0.081 0.000 2.208 333 A HA 0.180 4.583 4.320 0.139 0.000 0.209 333 A C 1.248 178.748 177.584 -0.140 0.000 1.161 333 A CA 0.799 52.767 52.037 -0.115 0.000 0.782 333 A CB -0.182 18.722 19.000 -0.160 0.000 0.816 333 A HN 0.386 nan 8.150 nan 0.000 0.477 334 G N -1.144 107.588 108.800 -0.113 0.000 2.165 334 G HA2 -0.159 3.884 3.960 0.139 0.000 0.226 334 G HA3 -0.159 3.884 3.960 0.139 0.000 0.226 334 G C -0.178 174.645 174.900 -0.129 0.000 1.035 334 G CA 0.342 45.383 45.100 -0.099 0.000 0.744 334 G HN 0.463 nan 8.290 nan 0.000 0.501 335 L N -0.293 120.842 121.223 -0.146 0.000 2.283 335 L HA 0.881 5.304 4.340 0.139 0.000 0.259 335 L C 0.745 177.566 176.870 -0.081 0.000 1.027 335 L CA -0.625 54.118 54.840 -0.161 0.000 0.828 335 L CB 2.309 44.196 42.059 -0.286 0.000 1.380 335 L HN 0.351 nan 8.230 nan 0.000 0.425 336 T N -3.042 111.483 114.554 -0.049 0.000 2.942 336 T HA 0.354 4.788 4.350 0.139 0.000 0.289 336 T C 0.915 175.641 174.700 0.043 0.000 1.044 336 T CA -0.737 61.361 62.100 -0.003 0.000 1.023 336 T CB 1.867 70.737 68.868 0.003 0.000 1.123 336 T HN 0.176 nan 8.240 nan 0.000 0.512 337 V N 1.619 121.586 119.914 0.090 0.000 2.439 337 V HA -0.215 3.989 4.120 0.139 0.000 0.253 337 V C 3.026 179.239 176.094 0.197 0.000 1.074 337 V CA 2.661 65.087 62.300 0.211 0.000 1.076 337 V CB -1.172 30.724 31.823 0.121 0.000 0.664 337 V HN 1.111 nan 8.190 nan 0.000 0.461 338 S N -0.616 115.146 115.700 0.103 0.000 2.423 338 S HA -0.184 4.369 4.470 0.139 0.000 0.231 338 S C 1.514 176.166 174.600 0.085 0.000 1.014 338 S CA 1.311 59.564 58.200 0.088 0.000 0.965 338 S CB -0.377 62.855 63.200 0.053 0.000 0.785 338 S HN 0.649 nan 8.310 nan 0.000 0.495 339 D N 1.200 121.642 120.400 0.070 0.000 2.347 339 D HA 0.124 4.848 4.640 0.139 0.000 0.215 339 D C 0.174 176.545 176.300 0.118 0.000 0.976 339 D CA 0.329 54.382 54.000 0.089 0.000 0.884 339 D CB 0.134 40.955 40.800 0.035 0.000 0.915 339 D HN 0.304 nan 8.370 nan 0.000 0.526 340 V N 1.341 121.281 119.914 0.043 0.000 2.509 340 V HA 0.034 4.238 4.120 0.139 0.000 0.284 340 V C 1.084 177.144 176.094 -0.056 0.000 1.047 340 V CA -0.260 61.987 62.300 -0.089 0.000 0.952 340 V CB 1.988 33.498 31.823 -0.522 0.000 0.988 340 V HN -0.168 nan 8.190 nan 0.000 0.469 341 D N 2.906 123.273 120.400 -0.055 0.000 2.201 341 D HA 0.180 4.903 4.640 0.139 0.000 0.209 341 D C 0.318 176.605 176.300 -0.022 0.000 0.961 341 D CA 0.878 54.869 54.000 -0.016 0.000 0.861 341 D CB 0.353 41.145 40.800 -0.013 0.000 0.997 341 D HN 0.518 nan 8.370 nan 0.000 0.486 342 I N 0.349 120.859 120.570 -0.100 0.000 2.533 342 I HA 0.270 4.523 4.170 0.139 0.000 0.290 342 I C -1.189 174.839 176.117 -0.148 0.000 1.056 342 I CA -0.848 60.433 61.300 -0.031 0.000 1.057 342 I CB 2.214 40.210 38.000 -0.007 0.000 1.240 342 I HN -0.211 nan 8.210 nan 0.000 0.423 343 F N 3.969 123.950 119.950 0.051 0.000 2.388 343 F HA 0.334 4.946 4.527 0.142 0.000 0.358 343 F C 0.589 176.423 175.800 0.057 0.000 1.122 343 F CA -0.692 57.343 58.000 0.059 0.000 1.056 343 F CB 1.266 40.293 39.000 0.045 0.000 1.155 343 F HN 0.315 nan 8.300 nan 0.000 0.461 344 E N 5.456 125.777 120.200 0.202 0.000 2.001 344 E HA 0.297 4.731 4.350 0.139 0.000 0.279 344 E C -0.271 176.425 176.600 0.161 0.000 1.045 344 E CA -0.035 56.455 56.400 0.150 0.000 0.833 344 E CB 1.077 30.837 29.700 0.100 0.000 1.077 344 E HN 0.535 nan 8.360 nan 0.000 0.397 345 I N 2.801 123.464 120.570 0.155 0.000 2.354 345 I HA 0.138 4.391 4.170 0.139 0.000 0.292 345 I C 0.513 176.684 176.117 0.090 0.000 0.989 345 I CA -0.962 60.413 61.300 0.126 0.000 1.188 345 I CB 1.259 39.331 38.000 0.121 0.000 1.342 345 I HN 0.198 nan 8.210 nan 0.000 0.457 346 N N 5.123 123.848 118.700 0.042 0.000 2.492 346 N HA -0.012 4.811 4.740 0.139 0.000 0.262 346 N C -0.279 175.212 175.510 -0.031 0.000 1.202 346 N CA 0.403 53.435 53.050 -0.030 0.000 0.926 346 N CB 0.599 39.017 38.487 -0.116 0.000 1.078 346 N HN 0.475 nan 8.380 nan 0.000 0.454 347 E N 2.579 122.756 120.200 -0.039 0.000 2.427 347 E HA 0.231 4.664 4.350 0.139 0.000 0.259 347 E C 0.482 176.998 176.600 -0.139 0.000 1.267 347 E CA -0.475 55.925 56.400 -0.000 0.000 1.425 347 E CB 0.215 30.002 29.700 0.145 0.000 1.482 347 E HN 0.672 nan 8.360 nan 0.000 0.460 348 A N 1.732 124.412 122.820 -0.234 0.000 1.865 348 A HA -0.095 4.308 4.320 0.139 0.000 0.217 348 A C 0.384 177.498 177.584 -0.784 0.000 1.191 348 A CA 1.254 53.004 52.037 -0.479 0.000 0.623 348 A CB -0.060 18.743 19.000 -0.328 0.000 0.826 348 A HN 0.369 nan 8.150 nan 0.000 0.444 349 F N -4.120 115.813 119.950 -0.028 0.000 2.578 349 F HA 0.615 5.216 4.527 0.124 0.000 0.311 349 F C 1.037 176.768 175.800 -0.115 0.000 1.094 349 F CA -0.573 57.409 58.000 -0.030 0.000 0.923 349 F CB 1.489 40.464 39.000 -0.041 0.000 1.230 349 F HN 0.069 nan 8.300 nan 0.000 0.450 350 A N 1.043 123.895 122.820 0.055 0.000 1.948 350 A HA -0.195 4.208 4.320 0.139 0.000 0.220 350 A C 2.229 179.635 177.584 -0.296 0.000 1.177 350 A CA 2.476 54.372 52.037 -0.234 0.000 0.636 350 A CB -1.135 17.863 19.000 -0.002 0.000 0.815 350 A HN 0.863 nan 8.150 nan 0.000 0.449 351 S N 0.847 116.509 115.700 -0.064 0.000 2.359 351 S HA -0.352 4.202 4.470 0.139 0.000 0.222 351 S C 1.997 176.560 174.600 -0.061 0.000 1.038 351 S CA 1.822 59.989 58.200 -0.054 0.000 1.051 351 S CB -0.835 62.343 63.200 -0.036 0.000 0.944 351 S HN 0.771 nan 8.310 nan 0.000 0.433 352 Q N 2.373 122.159 119.800 -0.023 0.000 2.172 352 Q HA 0.334 4.758 4.340 0.139 0.000 0.200 352 Q C 2.114 178.099 176.000 -0.024 0.000 0.964 352 Q CA 1.374 57.187 55.803 0.016 0.000 0.855 352 Q CB -1.103 27.671 28.738 0.061 0.000 0.918 352 Q HN 0.615 nan 8.270 nan 0.000 0.444 353 A N 1.286 124.002 122.820 -0.172 0.000 1.898 353 A HA 0.112 4.516 4.320 0.139 0.000 0.216 353 A C 2.426 179.804 177.584 -0.343 0.000 1.181 353 A CA 1.824 53.703 52.037 -0.262 0.000 0.620 353 A CB -1.189 17.567 19.000 -0.406 0.000 0.819 353 A HN 0.552 nan 8.150 nan 0.000 0.442 354 A N -1.316 121.152 122.820 -0.587 0.000 1.902 354 A HA -0.102 4.302 4.320 0.139 0.000 0.217 354 A C 2.150 179.686 177.584 -0.080 0.000 1.181 354 A CA 1.684 53.547 52.037 -0.290 0.000 0.623 354 A CB -0.890 17.966 19.000 -0.239 0.000 0.818 354 A HN 0.787 nan 8.150 nan 0.000 0.443 355 Y N 0.244 120.449 120.300 -0.158 0.000 2.128 355 Y HA -0.306 4.322 4.550 0.130 0.000 0.284 355 Y C 2.531 178.340 175.900 -0.152 0.000 1.154 355 Y CA 1.679 59.698 58.100 -0.136 0.000 1.149 355 Y CB -0.898 37.462 38.460 -0.167 0.000 0.976 355 Y HN 0.359 nan 8.280 nan 0.000 0.505 356 C N -0.675 118.483 119.300 -0.236 0.000 2.413 356 C HA -0.173 4.370 4.460 0.139 0.000 0.276 356 C C 2.815 177.624 174.990 -0.302 0.000 1.248 356 C CA 1.165 60.002 59.018 -0.302 0.000 1.742 356 C CB -1.281 26.399 27.740 -0.099 0.000 2.017 356 C HN 0.544 nan 8.230 nan 0.000 0.481 357 V N 0.801 120.603 119.914 -0.186 0.000 2.332 357 V HA -0.244 3.959 4.120 0.139 0.000 0.248 357 V C 2.334 178.309 176.094 -0.199 0.000 1.055 357 V CA 2.111 64.318 62.300 -0.156 0.000 1.038 357 V CB -0.709 31.114 31.823 -0.000 0.000 0.651 357 V HN 0.624 nan 8.190 nan 0.000 0.450 358 E N -0.127 119.946 120.200 -0.212 0.000 2.046 358 E HA -0.231 4.203 4.350 0.139 0.000 0.190 358 E C 2.233 178.662 176.600 -0.285 0.000 0.982 358 E CA 1.130 57.410 56.400 -0.200 0.000 0.800 358 E CB -0.159 29.456 29.700 -0.141 0.000 0.756 358 E HN 0.362 nan 8.360 nan 0.000 0.449 359 K N 1.406 121.512 120.400 -0.490 0.000 2.063 359 K HA -0.114 4.290 4.320 0.139 0.000 0.208 359 K C 1.779 178.168 176.600 -0.351 0.000 1.048 359 K CA 1.217 57.199 56.287 -0.509 0.000 0.928 359 K CB -0.251 31.732 32.500 -0.861 0.000 0.713 359 K HN 0.072 nan 8.250 nan 0.000 0.442 360 L N -0.224 120.790 121.223 -0.347 0.000 2.554 360 L HA 0.117 4.540 4.340 0.139 0.000 0.226 360 L C 0.163 176.894 176.870 -0.231 0.000 1.137 360 L CA 0.166 54.834 54.840 -0.285 0.000 0.863 360 L CB -0.079 41.792 42.059 -0.313 0.000 0.985 360 L HN 0.222 nan 8.230 nan 0.000 0.451 361 R N 0.065 120.441 120.500 -0.207 0.000 3.422 361 R HA -0.148 4.276 4.340 0.139 0.000 0.267 361 R C -0.517 175.687 176.300 -0.160 0.000 1.074 361 R CA 0.356 56.365 56.100 -0.151 0.000 0.718 361 R CB -2.133 28.101 30.300 -0.111 0.000 1.157 361 R HN 0.229 nan 8.270 nan 0.000 0.440 362 L N 0.959 122.046 121.223 -0.226 0.000 2.380 362 L HA 0.276 4.700 4.340 0.139 0.000 0.273 362 L C -1.474 175.313 176.870 -0.138 0.000 1.138 362 L CA -1.910 52.762 54.840 -0.280 0.000 0.832 362 L CB 0.421 42.188 42.059 -0.488 0.000 1.124 362 L HN -0.130 nan 8.230 nan 0.000 0.454 363 P HA 0.091 nan 4.420 nan 0.000 0.265 363 P C -2.085 175.209 177.300 -0.011 0.000 1.222 363 P CA -1.059 62.032 63.100 -0.016 0.000 0.767 363 P CB 0.325 32.043 31.700 0.030 0.000 0.801 364 P HA -0.201 nan 4.420 nan 0.000 0.218 364 P C 1.372 178.667 177.300 -0.009 0.000 1.148 364 P CA 1.262 64.351 63.100 -0.018 0.000 0.822 364 P CB -0.143 31.545 31.700 -0.021 0.000 0.784 365 E N 0.966 121.167 120.200 0.001 0.000 2.333 365 E HA -0.187 4.246 4.350 0.139 0.000 0.198 365 E C 1.183 177.802 176.600 0.031 0.000 1.007 365 E CA 1.226 57.628 56.400 0.005 0.000 0.845 365 E CB -0.594 29.108 29.700 0.004 0.000 0.766 365 E HN 0.298 nan 8.360 nan 0.000 0.507 366 K N 0.737 121.179 120.400 0.071 0.000 2.379 366 K HA 0.155 4.558 4.320 0.139 0.000 0.194 366 K C 0.211 176.920 176.600 0.183 0.000 1.031 366 K CA 0.085 56.458 56.287 0.143 0.000 1.037 366 K CB 0.955 33.605 32.500 0.249 0.000 0.824 366 K HN -0.040 nan 8.250 nan 0.000 0.516 367 V N 3.443 123.424 119.914 0.110 0.000 2.385 367 V HA 0.063 4.266 4.120 0.139 0.000 0.269 367 V C -0.280 175.851 176.094 0.062 0.000 1.043 367 V CA -0.797 61.569 62.300 0.110 0.000 0.906 367 V CB 0.670 32.526 31.823 0.054 0.000 0.995 367 V HN 0.427 nan 8.190 nan 0.000 0.467 368 N N 4.798 123.552 118.700 0.089 0.000 2.688 368 N HA -0.146 4.677 4.740 0.139 0.000 0.258 368 N C -1.565 173.959 175.510 0.024 0.000 1.016 368 N CA 0.821 53.905 53.050 0.058 0.000 0.747 368 N CB -0.627 37.887 38.487 0.045 0.000 0.895 368 N HN 0.542 nan 8.380 nan 0.000 0.543 369 P HA -0.118 nan 4.420 nan 0.000 0.225 369 P C 1.076 178.372 177.300 -0.005 0.000 1.148 369 P CA 0.957 64.058 63.100 0.001 0.000 0.779 369 P CB 0.305 32.004 31.700 -0.001 0.000 0.780 370 L N -1.786 119.455 121.223 0.030 0.000 2.769 370 L HA 0.429 4.852 4.340 0.139 0.000 0.240 370 L C 0.945 177.907 176.870 0.154 0.000 1.163 370 L CA -0.044 54.833 54.840 0.061 0.000 0.962 370 L CB -0.470 41.638 42.059 0.082 0.000 1.258 370 L HN 0.038 nan 8.230 nan 0.000 0.513 371 G N -0.183 108.665 108.800 0.080 0.000 2.699 371 G HA2 0.081 4.125 3.960 0.139 0.000 0.686 371 G HA3 0.081 4.125 3.960 0.139 0.000 0.686 371 G C -0.336 174.607 174.900 0.071 0.000 1.301 371 G CA -0.575 44.563 45.100 0.064 0.000 0.816 371 G HN 0.392 nan 8.290 nan 0.000 0.595 372 G N -1.560 107.269 108.800 0.047 0.000 3.243 372 G HA2 0.834 4.877 3.960 0.139 0.000 0.248 372 G HA3 0.834 4.877 3.960 0.139 0.000 0.248 372 G C 1.226 176.142 174.900 0.026 0.000 1.267 372 G CA 1.015 46.142 45.100 0.046 0.000 0.906 372 G HN 2.048 nan 8.290 nan 0.000 0.592 373 A N -0.952 121.874 122.820 0.010 0.000 2.070 373 A HA 0.117 4.520 4.320 0.139 0.000 0.220 373 A C 2.374 179.961 177.584 0.004 0.000 1.159 373 A CA 1.845 53.873 52.037 -0.016 0.000 0.656 373 A CB -0.526 18.424 19.000 -0.083 0.000 0.800 373 A HN 0.581 nan 8.150 nan 0.000 0.453 374 V N -0.716 119.221 119.914 0.038 0.000 2.407 374 V HA -0.242 3.962 4.120 0.139 0.000 0.248 374 V C 2.853 178.970 176.094 0.038 0.000 1.055 374 V CA 2.079 64.412 62.300 0.054 0.000 1.049 374 V CB -0.754 31.142 31.823 0.121 0.000 0.662 374 V HN 0.644 nan 8.190 nan 0.000 0.455 375 A N -1.084 121.753 122.820 0.029 0.000 1.920 375 A HA 0.163 4.566 4.320 0.139 0.000 0.209 375 A C 2.040 179.615 177.584 -0.015 0.000 1.229 375 A CA 0.581 52.627 52.037 0.015 0.000 0.671 375 A CB -0.215 18.800 19.000 0.025 0.000 0.886 375 A HN 0.420 nan 8.150 nan 0.000 0.461 376 L N -0.832 120.371 121.223 -0.035 0.000 2.240 376 L HA 0.242 4.666 4.340 0.139 0.000 0.211 376 L C 1.295 178.132 176.870 -0.056 0.000 1.106 376 L CA 0.652 55.438 54.840 -0.089 0.000 0.793 376 L CB -0.728 41.250 42.059 -0.134 0.000 0.927 376 L HN 0.633 nan 8.230 nan 0.000 0.446 377 G N -0.475 108.316 108.800 -0.014 0.000 2.663 377 G HA2 -0.219 3.824 3.960 0.139 0.000 0.686 377 G HA3 -0.219 3.824 3.960 0.139 0.000 0.686 377 G C -0.990 173.956 174.900 0.076 0.000 1.288 377 G CA -0.568 44.544 45.100 0.019 0.000 0.836 377 G HN 0.344 nan 8.290 nan 0.000 0.584 378 H N 1.181 120.227 119.070 -0.041 0.000 2.488 378 H HA 0.559 5.199 4.556 0.141 0.000 0.237 378 H C -2.531 172.783 175.328 -0.022 0.000 1.395 378 H CA -2.028 53.996 56.048 -0.040 0.000 1.491 378 H CB 1.215 30.934 29.762 -0.071 0.000 1.567 378 H HN 0.437 nan 8.280 nan 0.000 0.508 379 P HA 0.062 nan 4.420 nan 0.000 0.279 379 P C 1.255 178.465 177.300 -0.150 0.000 1.318 379 P CA -0.188 62.859 63.100 -0.089 0.000 0.819 379 P CB 0.938 32.633 31.700 -0.008 0.000 0.927 380 L N 2.898 123.932 121.223 -0.315 0.000 1.987 380 L HA -0.272 4.152 4.340 0.139 0.000 0.230 380 L C 2.620 179.456 176.870 -0.056 0.000 1.089 380 L CA 2.528 57.172 54.840 -0.326 0.000 0.802 380 L CB -1.658 40.268 42.059 -0.221 0.000 0.905 380 L HN 0.442 nan 8.230 nan 0.000 0.441 381 G N -1.730 107.051 108.800 -0.032 0.000 2.471 381 G HA2 -0.251 3.793 3.960 0.139 0.000 0.219 381 G HA3 -0.251 3.793 3.960 0.139 0.000 0.219 381 G C 1.731 176.645 174.900 0.023 0.000 1.125 381 G CA 0.701 45.807 45.100 0.009 0.000 0.775 381 G HN 0.549 nan 8.290 nan 0.000 0.548 382 C N 0.168 119.479 119.300 0.019 0.000 2.505 382 C HA 0.055 4.598 4.460 0.139 0.000 0.279 382 C C 3.052 178.074 174.990 0.054 0.000 1.316 382 C CA 1.833 60.866 59.018 0.025 0.000 1.720 382 C CB -0.883 26.865 27.740 0.013 0.000 2.050 382 C HN 0.380 nan 8.230 nan 0.000 0.493 383 T N 0.647 115.264 114.554 0.104 0.000 2.649 383 T HA -0.138 4.295 4.350 0.139 0.000 0.268 383 T C 1.842 176.592 174.700 0.084 0.000 1.036 383 T CA 2.179 64.355 62.100 0.125 0.000 1.157 383 T CB -1.013 68.012 68.868 0.261 0.000 0.861 383 T HN 0.757 nan 8.240 nan 0.000 0.445 384 G N 0.924 109.783 108.800 0.098 0.000 2.440 384 G HA2 -0.086 3.958 3.960 0.139 0.000 0.218 384 G HA3 -0.086 3.958 3.960 0.139 0.000 0.218 384 G C 1.810 176.752 174.900 0.071 0.000 1.154 384 G CA 1.033 46.191 45.100 0.097 0.000 0.767 384 G HN 0.631 nan 8.290 nan 0.000 0.552 385 A N 0.233 123.080 122.820 0.045 0.000 1.929 385 A HA 0.081 4.484 4.320 0.139 0.000 0.216 385 A C 2.383 179.960 177.584 -0.012 0.000 1.176 385 A CA 1.628 53.674 52.037 0.014 0.000 0.628 385 A CB -0.414 18.587 19.000 0.000 0.000 0.816 385 A HN 0.238 nan 8.150 nan 0.000 0.444 386 R N 0.097 120.596 120.500 -0.002 0.000 2.094 386 R HA -0.195 4.228 4.340 0.139 0.000 0.239 386 R C 2.211 178.500 176.300 -0.019 0.000 1.137 386 R CA 2.266 58.358 56.100 -0.015 0.000 0.943 386 R CB -0.715 29.583 30.300 -0.004 0.000 0.850 386 R HN 0.740 nan 8.270 nan 0.000 0.433 387 Q N -0.383 119.417 119.800 0.001 0.000 2.112 387 Q HA -0.145 4.279 4.340 0.139 0.000 0.206 387 Q C 2.146 178.121 176.000 -0.042 0.000 0.987 387 Q CA 1.938 57.743 55.803 0.004 0.000 0.858 387 Q CB -0.080 28.681 28.738 0.040 0.000 0.905 387 Q HN 0.181 nan 8.270 nan 0.000 0.420 388 V N 0.826 120.688 119.914 -0.087 0.000 2.343 388 V HA -0.271 3.932 4.120 0.139 0.000 0.247 388 V C 2.086 178.038 176.094 -0.236 0.000 1.051 388 V CA 1.653 63.795 62.300 -0.264 0.000 1.036 388 V CB -0.495 31.153 31.823 -0.292 0.000 0.654 388 V HN 0.353 nan 8.190 nan 0.000 0.451 389 I N 0.015 120.503 120.570 -0.136 0.000 2.202 389 I HA -0.203 4.050 4.170 0.139 0.000 0.242 389 I C 2.549 178.634 176.117 -0.052 0.000 1.091 389 I CA 1.827 63.066 61.300 -0.101 0.000 1.368 389 I CB -0.759 37.192 38.000 -0.082 0.000 1.058 389 I HN 0.292 nan 8.210 nan 0.000 0.410 390 T N 1.512 116.057 114.554 -0.016 0.000 2.788 390 T HA -0.171 4.263 4.350 0.139 0.000 0.268 390 T C 1.844 176.549 174.700 0.008 0.000 1.044 390 T CA 1.352 63.480 62.100 0.046 0.000 1.139 390 T CB -0.359 68.564 68.868 0.092 0.000 0.867 390 T HN 0.212 nan 8.240 nan 0.000 0.454 391 L N 1.091 122.291 121.223 -0.037 0.000 1.976 391 L HA 0.028 4.452 4.340 0.139 0.000 0.209 391 L C 2.146 178.970 176.870 -0.076 0.000 1.071 391 L CA 1.741 56.549 54.840 -0.053 0.000 0.746 391 L CB -0.776 41.234 42.059 -0.080 0.000 0.890 391 L HN 0.216 nan 8.230 nan 0.000 0.432 392 L N -0.152 121.007 121.223 -0.107 0.000 2.141 392 L HA -0.143 4.280 4.340 0.139 0.000 0.209 392 L C 2.331 179.167 176.870 -0.057 0.000 1.094 392 L CA 0.881 55.681 54.840 -0.067 0.000 0.763 392 L CB -0.775 41.240 42.059 -0.073 0.000 0.908 392 L HN 0.425 nan 8.230 nan 0.000 0.437 393 N N -0.075 118.596 118.700 -0.049 0.000 2.244 393 N HA -0.195 4.629 4.740 0.139 0.000 0.183 393 N C 1.810 177.263 175.510 -0.095 0.000 1.016 393 N CA 1.064 54.088 53.050 -0.043 0.000 0.866 393 N CB 0.124 38.608 38.487 -0.006 0.000 0.980 393 N HN 0.319 nan 8.380 nan 0.000 0.430 394 E N 1.441 121.582 120.200 -0.097 0.000 2.072 394 E HA 0.026 4.459 4.350 0.139 0.000 0.190 394 E C 2.119 178.602 176.600 -0.195 0.000 0.982 394 E CA 0.618 56.945 56.400 -0.122 0.000 0.803 394 E CB -0.322 29.328 29.700 -0.083 0.000 0.755 394 E HN 0.238 nan 8.360 nan 0.000 0.453 395 L N 0.525 121.608 121.223 -0.233 0.000 2.079 395 L HA -0.181 4.243 4.340 0.139 0.000 0.210 395 L C 2.662 179.037 176.870 -0.825 0.000 1.081 395 L CA 1.661 56.261 54.840 -0.401 0.000 0.752 395 L CB -0.477 41.409 42.059 -0.288 0.000 0.896 395 L HN 0.178 nan 8.230 nan 0.000 0.433 396 K N 0.393 120.356 120.400 -0.729 0.000 2.026 396 K HA -0.199 4.204 4.320 0.139 0.000 0.208 396 K C 2.297 178.676 176.600 -0.369 0.000 1.048 396 K CA 1.351 57.223 56.287 -0.691 0.000 0.929 396 K CB -0.013 32.404 32.500 -0.138 0.000 0.713 396 K HN 0.160 nan 8.250 nan 0.000 0.439 397 R N 0.184 120.542 120.500 -0.237 0.000 2.091 397 R HA -0.113 4.311 4.340 0.139 0.000 0.238 397 R C 2.473 178.679 176.300 -0.157 0.000 1.136 397 R CA 1.827 57.836 56.100 -0.151 0.000 0.959 397 R CB -0.216 30.011 30.300 -0.122 0.000 0.856 397 R HN 0.229 nan 8.270 nan 0.000 0.437 398 R N -0.713 119.664 120.500 -0.205 0.000 2.148 398 R HA -0.036 4.388 4.340 0.139 0.000 0.227 398 R C 1.349 177.565 176.300 -0.141 0.000 1.103 398 R CA 0.846 56.851 56.100 -0.158 0.000 0.983 398 R CB -0.078 30.130 30.300 -0.154 0.000 0.874 398 R HN 0.469 nan 8.270 nan 0.000 0.451 399 G N -0.149 108.519 108.800 -0.221 0.000 2.168 399 G HA2 -0.343 3.700 3.960 0.139 0.000 0.257 399 G HA3 -0.343 3.700 3.960 0.139 0.000 0.257 399 G C -0.029 174.917 174.900 0.076 0.000 0.997 399 G CA 0.835 45.906 45.100 -0.049 0.000 0.708 399 G HN 0.603 nan 8.290 nan 0.000 0.520 400 K N -0.071 120.348 120.400 0.032 0.000 2.203 400 K HA 0.857 5.261 4.320 0.139 0.000 0.251 400 K C 0.458 177.158 176.600 0.166 0.000 0.944 400 K CA -0.151 56.180 56.287 0.074 0.000 0.829 400 K CB 0.873 33.378 32.500 0.008 0.000 1.125 400 K HN 0.710 nan 8.250 nan 0.000 0.430 401 R N 0.819 121.383 120.500 0.106 0.000 2.502 401 R HA 0.423 4.847 4.340 0.139 0.000 0.292 401 R C -0.313 175.955 176.300 -0.053 0.000 0.998 401 R CA 0.989 57.108 56.100 0.032 0.000 1.056 401 R CB -0.108 30.158 30.300 -0.056 0.000 0.939 401 R HN 0.916 nan 8.270 nan 0.000 0.411 402 A N 4.495 127.246 122.820 -0.115 0.000 2.610 402 A HA 0.478 4.882 4.320 0.139 0.000 0.291 402 A C -2.024 175.377 177.584 -0.304 0.000 1.086 402 A CA -0.745 51.186 52.037 -0.177 0.000 0.677 402 A CB 0.956 19.930 19.000 -0.042 0.000 1.278 402 A HN 0.632 nan 8.150 nan 0.000 0.414 403 Y N -0.094 120.220 120.300 0.024 0.000 2.420 403 Y HA 0.663 5.296 4.550 0.138 0.000 0.334 403 Y C 0.951 176.821 175.900 -0.049 0.000 1.094 403 Y CA 0.030 58.133 58.100 0.006 0.000 1.126 403 Y CB 2.410 40.853 38.460 -0.029 0.000 1.217 403 Y HN 0.997 nan 8.280 nan 0.000 0.462 404 G N 0.778 109.675 108.800 0.161 0.000 2.612 404 G HA2 0.616 4.659 3.960 0.139 0.000 0.298 404 G HA3 0.616 4.659 3.960 0.139 0.000 0.298 404 G C -2.015 172.924 174.900 0.065 0.000 1.336 404 G CA -0.786 44.328 45.100 0.025 0.000 0.953 404 G HN 0.451 nan 8.290 nan 0.000 0.482 405 V N 0.594 120.472 119.914 -0.059 0.000 2.555 405 V HA 0.587 4.791 4.120 0.139 0.000 0.302 405 V C -0.319 175.879 176.094 0.174 0.000 1.038 405 V CA -0.675 61.663 62.300 0.063 0.000 0.887 405 V CB 1.807 33.627 31.823 -0.004 0.000 0.991 405 V HN 0.556 nan 8.190 nan 0.000 0.434 406 V N 3.566 123.634 119.914 0.257 0.000 2.448 406 V HA 0.749 4.953 4.120 0.139 0.000 0.295 406 V C -0.083 176.135 176.094 0.206 0.000 1.025 406 V CA -0.074 62.365 62.300 0.231 0.000 0.859 406 V CB 1.737 33.728 31.823 0.280 0.000 0.988 406 V HN 0.912 nan 8.190 nan 0.000 0.431 407 S N 5.901 121.700 115.700 0.165 0.000 2.556 407 S HA 0.917 5.471 4.470 0.139 0.000 0.271 407 S C -1.175 173.484 174.600 0.098 0.000 1.135 407 S CA -0.690 57.589 58.200 0.131 0.000 0.858 407 S CB 1.793 65.069 63.200 0.127 0.000 1.114 407 S HN 0.849 nan 8.310 nan 0.000 0.468 408 M N 2.201 121.849 119.600 0.080 0.000 2.520 408 M HA 0.537 5.100 4.480 0.139 0.000 0.280 408 M C -0.582 175.753 176.300 0.059 0.000 1.232 408 M CA -0.859 54.474 55.300 0.054 0.000 0.892 408 M CB -0.001 32.625 32.600 0.045 0.000 1.728 408 M HN 0.827 nan 8.290 nan 0.000 0.475 409 C N 1.274 120.607 119.300 0.054 0.000 2.500 409 C HA 0.898 5.441 4.460 0.139 0.000 0.367 409 C C 0.152 175.191 174.990 0.082 0.000 1.283 409 C CA -0.552 58.508 59.018 0.070 0.000 2.456 409 C CB -0.126 27.663 27.740 0.082 0.000 2.457 409 C HN 0.794 nan 8.230 nan 0.000 0.632 410 I N 1.462 122.081 120.570 0.081 0.000 2.571 410 I HA 0.484 4.738 4.170 0.139 0.000 0.289 410 I C 0.879 177.041 176.117 0.075 0.000 1.115 410 I CA -0.248 61.103 61.300 0.085 0.000 1.045 410 I CB 1.539 39.581 38.000 0.070 0.000 1.238 410 I HN 1.057 nan 8.210 nan 0.000 0.424 411 G N 2.824 111.675 108.800 0.085 0.000 2.484 411 G HA2 0.356 4.400 3.960 0.139 0.000 0.235 411 G HA3 0.356 4.400 3.960 0.139 0.000 0.235 411 G C 0.864 175.790 174.900 0.043 0.000 1.282 411 G CA 0.816 45.956 45.100 0.066 0.000 0.857 411 G HN 1.154 nan 8.290 nan 0.000 0.571 412 T N -2.996 111.574 114.554 0.027 0.000 6.386 412 T HA -0.021 4.413 4.350 0.139 0.000 0.278 412 T C 1.614 176.318 174.700 0.008 0.000 2.163 412 T CA 1.335 63.443 62.100 0.014 0.000 3.541 412 T CB -1.784 67.094 68.868 0.017 0.000 1.383 412 T HN 2.931 nan 8.240 nan 0.000 1.186 413 G N 0.459 109.266 108.800 0.011 0.000 2.871 413 G HA2 0.169 4.212 3.960 0.139 0.000 0.262 413 G HA3 0.169 4.212 3.960 0.139 0.000 0.262 413 G C -0.444 174.456 174.900 -0.000 0.000 1.126 413 G CA 0.011 45.111 45.100 -0.001 0.000 1.130 413 G HN 1.000 nan 8.290 nan 0.000 0.549 414 M N -0.694 118.915 119.600 0.015 0.000 2.664 414 M HA 0.739 5.302 4.480 0.139 0.000 0.279 414 M C 0.279 176.597 176.300 0.031 0.000 1.275 414 M CA -0.331 54.978 55.300 0.015 0.000 0.829 414 M CB 2.564 35.176 32.600 0.020 0.000 1.727 414 M HN 0.744 nan 8.290 nan 0.000 0.459 415 G N 0.306 109.121 108.800 0.026 0.000 2.638 415 G HA2 0.855 4.898 3.960 0.139 0.000 0.302 415 G HA3 0.855 4.898 3.960 0.139 0.000 0.302 415 G C -2.061 172.834 174.900 -0.008 0.000 1.365 415 G CA -0.567 44.554 45.100 0.035 0.000 0.987 415 G HN 0.838 nan 8.290 nan 0.000 0.495 416 A N 0.028 122.844 122.820 -0.007 0.000 2.401 416 A HA 1.021 5.424 4.320 0.139 0.000 0.310 416 A C -0.225 177.339 177.584 -0.032 0.000 1.075 416 A CA -0.205 51.780 52.037 -0.087 0.000 0.746 416 A CB 1.907 20.892 19.000 -0.024 0.000 1.277 416 A HN 2.242 nan 8.150 nan 0.000 0.425 417 A N 0.230 122.989 122.820 -0.102 0.000 2.488 417 A HA 0.862 5.265 4.320 0.139 0.000 0.298 417 A C -0.503 177.102 177.584 0.034 0.000 1.044 417 A CA 0.141 52.188 52.037 0.017 0.000 0.693 417 A CB 1.304 20.320 19.000 0.026 0.000 1.272 417 A HN 2.444 nan 8.150 nan 0.000 0.402 418 A N 1.183 124.089 122.820 0.143 0.000 2.386 418 A HA 0.751 5.154 4.320 0.139 0.000 0.311 418 A C -0.919 176.657 177.584 -0.014 0.000 1.068 418 A CA -0.509 51.575 52.037 0.079 0.000 0.743 418 A CB 1.404 20.482 19.000 0.130 0.000 1.258 418 A HN 1.329 nan 8.150 nan 0.000 0.429 419 V N 2.182 121.998 119.914 -0.163 0.000 2.435 419 V HA 0.573 4.776 4.120 0.139 0.000 0.290 419 V C -0.951 175.001 176.094 -0.236 0.000 1.030 419 V CA -0.094 62.151 62.300 -0.092 0.000 0.881 419 V CB 0.816 32.589 31.823 -0.082 0.000 0.983 419 V HN 0.714 nan 8.190 nan 0.000 0.445 420 F N 2.070 122.086 119.950 0.111 0.000 2.546 420 F HA 0.527 5.137 4.527 0.138 0.000 0.320 420 F C 0.221 176.133 175.800 0.186 0.000 1.076 420 F CA -0.667 57.408 58.000 0.125 0.000 0.928 420 F CB 1.890 40.944 39.000 0.091 0.000 1.189 420 F HN 0.426 nan 8.300 nan 0.000 0.465 421 E N 2.253 122.652 120.200 0.332 0.000 2.151 421 E HA 0.196 4.629 4.350 0.139 0.000 0.275 421 E C -1.749 174.911 176.600 0.100 0.000 0.936 421 E CA -0.728 55.757 56.400 0.141 0.000 0.777 421 E CB 1.213 30.958 29.700 0.074 0.000 1.108 421 E HN 0.642 nan 8.360 nan 0.000 0.401 422 Y N 6.663 126.928 120.300 -0.058 0.000 2.304 422 Y HA 0.312 4.946 4.550 0.140 0.000 0.328 422 Y C -2.090 173.757 175.900 -0.089 0.000 1.123 422 Y CA -1.873 56.196 58.100 -0.052 0.000 1.218 422 Y CB 0.648 39.076 38.460 -0.053 0.000 1.207 422 Y HN 0.472 nan 8.280 nan 0.000 0.495 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 62.746 63.100 -0.591 0.000 0.800 423 P CB 0.000 31.293 31.700 -0.679 0.000 0.726