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 3gbu_1_D DATA FIRST_RESID 3 DATA SEQUENCE LIASIGELLI DLISVEEGDL KDVRLFEKHP GGAPANVAVG VSRLGVKSSL DATA SEQUENCE ISKVGNDPFG EYLIEELSKE NVDTRGIVKD EKKHTGIVFV QLKGASPSFL DATA SEQUENCE LYDDVAYFNX TLNDINWDIV EEAKIVNFGS VILARNPSRE TVXKVIKKIK DATA SEQUENCE GSSLIAFDVN LRLDLWRGQE EEXIKVLEES IKLADIVKAS EEEVLYLENQ DATA SEQUENCE GVEVKGSXLT AITLGPKGFR LIKNETVVDV PSYNVNPLDT TGAGDAFXAA DATA SEQUENCE LLVGILKLKG LDLLKLGKFA NLVAALSTQK RGAWSTPRKD ELLKYKEARE DATA SEQUENCE VL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.005 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 3 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 4 I N 1.210 121.773 120.570 -0.013 0.000 2.418 4 I HA 0.661 4.835 4.170 0.006 0.000 0.287 4 I C -0.430 175.679 176.117 -0.015 0.000 1.008 4 I CA -0.419 60.875 61.300 -0.010 0.000 1.104 4 I CB 1.727 39.715 38.000 -0.019 0.000 1.264 4 I HN 0.277 nan 8.210 nan 0.000 0.438 5 A N 4.642 127.461 122.820 -0.001 0.000 2.355 5 A HA 0.839 5.162 4.320 0.006 0.000 0.317 5 A C -0.637 176.952 177.584 0.009 0.000 1.094 5 A CA -0.436 51.598 52.037 -0.005 0.000 0.764 5 A CB 1.443 20.442 19.000 -0.002 0.000 1.230 5 A HN 0.595 nan 8.150 nan 0.000 0.448 6 S N 0.859 116.556 115.700 -0.005 0.000 2.532 6 S HA 0.720 5.193 4.470 0.006 0.000 0.301 6 S C -0.707 173.902 174.600 0.014 0.000 1.083 6 S CA -0.390 57.817 58.200 0.012 0.000 1.025 6 S CB 1.358 64.545 63.200 -0.021 0.000 1.056 6 S HN 0.769 nan 8.310 nan 0.000 0.494 7 I N 1.892 122.498 120.570 0.059 0.000 2.512 7 I HA 0.737 4.910 4.170 0.006 0.000 0.287 7 I C -0.154 176.016 176.117 0.088 0.000 1.069 7 I CA 0.231 61.560 61.300 0.049 0.000 1.056 7 I CB 0.810 38.831 38.000 0.035 0.000 1.229 7 I HN 0.852 nan 8.210 nan 0.000 0.429 8 G N 6.177 114.995 108.800 0.029 0.000 2.336 8 G HA2 0.113 4.076 3.960 0.006 0.000 0.286 8 G HA3 0.113 4.076 3.960 0.006 0.000 0.286 8 G C -1.472 173.356 174.900 -0.120 0.000 1.269 8 G CA -0.654 44.450 45.100 0.006 0.000 0.873 8 G HN 0.669 nan 8.290 nan 0.000 0.494 9 E N 0.052 120.075 120.200 -0.294 0.000 2.452 9 E HA 0.305 4.658 4.350 0.006 0.000 0.261 9 E C -1.072 175.241 176.600 -0.479 0.000 0.987 9 E CA -0.011 55.952 56.400 -0.729 0.000 0.926 9 E CB 1.921 30.909 29.700 -1.187 0.000 0.934 9 E HN 0.956 nan 8.360 nan 0.000 0.452 10 L N 4.498 125.464 121.223 -0.428 0.000 2.441 10 L HA 0.458 4.802 4.340 0.006 0.000 0.270 10 L C -1.631 175.164 176.870 -0.125 0.000 0.973 10 L CA -0.710 54.029 54.840 -0.168 0.000 0.842 10 L CB 1.221 43.255 42.059 -0.041 0.000 1.239 10 L HN 0.668 nan 8.230 nan 0.000 0.406 11 L N 3.113 124.276 121.223 -0.100 0.000 2.654 11 L HA 0.700 5.043 4.340 0.006 0.000 0.257 11 L C -1.305 175.530 176.870 -0.058 0.000 1.093 11 L CA -0.851 53.974 54.840 -0.027 0.000 0.903 11 L CB 1.053 43.099 42.059 -0.021 0.000 1.520 11 L HN 0.226 nan 8.230 nan 0.000 0.402 12 I N 1.412 121.919 120.570 -0.105 0.000 2.331 12 I HA 0.341 4.514 4.170 0.006 0.000 0.292 12 I C -0.761 175.202 176.117 -0.257 0.000 0.998 12 I CA 0.120 61.277 61.300 -0.238 0.000 1.267 12 I CB 0.944 38.630 38.000 -0.523 0.000 1.386 12 I HN 0.602 nan 8.210 nan 0.000 0.476 13 D N 7.181 127.454 120.400 -0.211 0.000 2.274 13 D HA 0.385 5.029 4.640 0.006 0.000 0.239 13 D C -0.217 175.960 176.300 -0.205 0.000 1.104 13 D CA -0.162 53.737 54.000 -0.168 0.000 0.840 13 D CB 1.811 42.562 40.800 -0.081 0.000 1.100 13 D HN 0.291 nan 8.370 nan 0.000 0.477 14 L N 4.136 125.204 121.223 -0.257 0.000 2.297 14 L HA 0.399 4.743 4.340 0.006 0.000 0.277 14 L C 0.158 177.124 176.870 0.159 0.000 1.040 14 L CA -0.469 54.258 54.840 -0.189 0.000 0.867 14 L CB 0.629 42.327 42.059 -0.602 0.000 1.244 14 L HN 0.189 nan 8.230 nan 0.000 0.433 15 I N 1.796 122.490 120.570 0.205 0.000 2.352 15 I HA 0.111 4.285 4.170 0.006 0.000 0.290 15 I C 0.638 176.909 176.117 0.256 0.000 1.036 15 I CA -0.116 61.329 61.300 0.242 0.000 1.336 15 I CB 1.138 39.247 38.000 0.181 0.000 1.407 15 I HN 0.516 nan 8.210 nan 0.000 0.497 16 S N 4.786 120.624 115.700 0.229 0.000 2.544 16 S HA 0.009 4.483 4.470 0.006 0.000 0.290 16 S C 1.321 175.874 174.600 -0.078 0.000 1.276 16 S CA -0.540 57.615 58.200 -0.075 0.000 1.075 16 S CB 1.191 64.370 63.200 -0.035 0.000 0.849 16 S HN 0.463 nan 8.310 nan 0.000 0.494 17 V N 2.503 122.320 119.914 -0.162 0.000 2.488 17 V HA -0.059 4.065 4.120 0.006 0.000 0.246 17 V C 1.251 177.298 176.094 -0.078 0.000 1.046 17 V CA 1.391 63.640 62.300 -0.086 0.000 1.053 17 V CB -0.526 31.244 31.823 -0.090 0.000 0.679 17 V HN 0.912 nan 8.190 nan 0.000 0.458 18 E N 0.039 120.172 120.200 -0.112 0.000 2.249 18 E HA 0.415 4.768 4.350 0.006 0.000 0.263 18 E C -0.774 175.789 176.600 -0.062 0.000 0.950 18 E CA -0.790 55.564 56.400 -0.076 0.000 0.827 18 E CB 1.595 31.246 29.700 -0.082 0.000 1.220 18 E HN 0.346 nan 8.360 nan 0.000 0.411 19 E N -0.182 119.996 120.200 -0.037 0.000 2.392 19 E HA 0.474 4.828 4.350 0.006 0.000 0.256 19 E C 0.005 176.592 176.600 -0.022 0.000 1.145 19 E CA 0.407 56.795 56.400 -0.020 0.000 0.929 19 E CB 0.964 30.657 29.700 -0.011 0.000 0.998 19 E HN 0.775 nan 8.360 nan 0.000 0.442 20 G N 1.402 110.199 108.800 -0.006 0.000 2.357 20 G HA2 -0.122 3.842 3.960 0.006 0.000 0.643 20 G HA3 -0.122 3.842 3.960 0.006 0.000 0.643 20 G C -1.295 173.613 174.900 0.013 0.000 1.358 20 G CA -0.772 44.326 45.100 -0.003 0.000 0.986 20 G HN 0.608 nan 8.290 nan 0.000 0.620 21 D N -0.737 119.672 120.400 0.016 0.000 2.399 21 D HA 0.330 4.974 4.640 0.006 0.000 0.241 21 D C 2.077 178.406 176.300 0.049 0.000 1.133 21 D CA -0.156 53.861 54.000 0.029 0.000 0.890 21 D CB 0.632 41.442 40.800 0.017 0.000 1.201 21 D HN 0.390 nan 8.370 nan 0.000 0.432 22 L N 2.632 123.904 121.223 0.082 0.000 2.129 22 L HA -0.204 4.139 4.340 0.006 0.000 0.212 22 L C 2.373 179.308 176.870 0.108 0.000 1.087 22 L CA 1.229 56.155 54.840 0.144 0.000 0.757 22 L CB -0.436 41.711 42.059 0.147 0.000 0.896 22 L HN 0.606 nan 8.230 nan 0.000 0.434 23 K N -0.078 120.352 120.400 0.050 0.000 2.103 23 K HA -0.204 4.120 4.320 0.006 0.000 0.207 23 K C 1.258 177.875 176.600 0.028 0.000 1.048 23 K CA 1.756 58.059 56.287 0.027 0.000 0.930 23 K CB 0.080 32.585 32.500 0.008 0.000 0.716 23 K HN 0.372 nan 8.250 nan 0.000 0.444 24 D N 0.195 120.608 120.400 0.022 0.000 2.355 24 D HA 0.005 4.649 4.640 0.006 0.000 0.206 24 D C 0.168 176.457 176.300 -0.017 0.000 1.010 24 D CA 0.094 54.096 54.000 0.003 0.000 0.875 24 D CB 0.354 41.151 40.800 -0.005 0.000 0.966 24 D HN -0.061 nan 8.370 nan 0.000 0.512 25 V N 2.095 121.993 119.914 -0.027 0.000 2.557 25 V HA -0.082 4.042 4.120 0.006 0.000 0.301 25 V C 1.608 177.593 176.094 -0.181 0.000 1.026 25 V CA 0.679 62.887 62.300 -0.153 0.000 1.137 25 V CB 0.772 32.435 31.823 -0.266 0.000 0.917 25 V HN 0.027 nan 8.190 nan 0.000 0.484 26 R N 3.548 123.928 120.500 -0.200 0.000 2.189 26 R HA 0.359 4.703 4.340 0.006 0.000 0.203 26 R C -0.089 176.111 176.300 -0.167 0.000 1.012 26 R CA 0.319 56.346 56.100 -0.121 0.000 1.015 26 R CB 0.259 30.515 30.300 -0.073 0.000 0.938 26 R HN 0.498 nan 8.270 nan 0.000 0.472 27 L N 0.861 121.878 121.223 -0.344 0.000 2.386 27 L HA 0.469 4.812 4.340 0.006 0.000 0.271 27 L C -1.254 175.300 176.870 -0.526 0.000 0.993 27 L CA -0.811 53.863 54.840 -0.276 0.000 0.819 27 L CB 1.923 43.896 42.059 -0.142 0.000 1.294 27 L HN -0.127 nan 8.230 nan 0.000 0.414 28 F N 0.822 120.794 119.950 0.037 0.000 2.551 28 F HA 0.446 4.976 4.527 0.005 0.000 0.316 28 F C -0.001 175.779 175.800 -0.033 0.000 1.089 28 F CA -0.652 57.368 58.000 0.035 0.000 0.915 28 F CB 2.089 41.146 39.000 0.094 0.000 1.186 28 F HN 0.329 nan 8.300 nan 0.000 0.456 29 E N 2.953 123.219 120.200 0.110 0.000 2.176 29 E HA 0.297 4.650 4.350 0.006 0.000 0.267 29 E C -1.059 175.402 176.600 -0.231 0.000 0.893 29 E CA -0.941 55.419 56.400 -0.067 0.000 0.761 29 E CB 1.201 30.891 29.700 -0.015 0.000 1.133 29 E HN 0.629 nan 8.360 nan 0.000 0.409 30 K N 4.307 124.459 120.400 -0.414 0.000 2.205 30 K HA 0.304 4.627 4.320 0.006 0.000 0.279 30 K C -0.895 175.259 176.600 -0.743 0.000 1.027 30 K CA -0.335 55.639 56.287 -0.521 0.000 0.932 30 K CB 0.953 33.093 32.500 -0.600 0.000 1.032 30 K HN 0.473 nan 8.250 nan 0.000 0.466 31 H N 1.475 120.433 119.070 -0.185 0.000 2.980 31 H HA 0.331 4.891 4.556 0.006 0.000 0.367 31 H C -2.659 172.563 175.328 -0.177 0.000 1.206 31 H CA -2.108 53.851 56.048 -0.149 0.000 1.126 31 H CB 1.865 31.490 29.762 -0.227 0.000 1.838 31 H HN 0.543 nan 8.280 nan 0.000 0.552 32 P HA 0.265 nan 4.420 nan 0.000 0.275 32 P C -0.003 177.124 177.300 -0.288 0.000 1.227 32 P CA 0.021 62.956 63.100 -0.274 0.000 0.781 32 P CB 0.933 32.280 31.700 -0.588 0.000 0.906 33 G N 0.323 109.061 108.800 -0.103 0.000 2.949 33 G HA2 0.700 4.664 3.960 0.006 0.000 0.285 33 G HA3 0.700 4.664 3.960 0.006 0.000 0.285 33 G C -0.778 174.105 174.900 -0.028 0.000 1.395 33 G CA -0.836 44.225 45.100 -0.066 0.000 0.901 33 G HN 0.728 nan 8.290 nan 0.000 0.519 34 G N -1.787 106.970 108.800 -0.072 0.000 3.448 34 G HA2 0.415 4.379 3.960 0.006 0.000 0.685 34 G HA3 0.415 4.379 3.960 0.006 0.000 0.685 34 G C 0.814 175.671 174.900 -0.071 0.000 1.151 34 G CA 0.580 45.597 45.100 -0.139 0.000 1.023 34 G HN 1.900 nan 8.290 nan 0.000 0.499 35 A N 4.039 126.797 122.820 -0.103 0.000 1.896 35 A HA -0.040 4.283 4.320 0.006 0.000 0.220 35 A C 0.730 178.271 177.584 -0.072 0.000 1.206 35 A CA 2.914 54.903 52.037 -0.080 0.000 0.647 35 A CB -1.173 17.758 19.000 -0.114 0.000 0.828 35 A HN 0.599 nan 8.150 nan 0.000 0.455 36 P HA -0.129 nan 4.420 nan 0.000 0.215 36 P C 1.717 178.973 177.300 -0.074 0.000 1.153 36 P CA 2.040 65.098 63.100 -0.070 0.000 0.853 36 P CB -0.145 31.520 31.700 -0.058 0.000 0.788 37 A N -0.431 122.356 122.820 -0.056 0.000 1.930 37 A HA -0.189 4.135 4.320 0.006 0.000 0.217 37 A C 2.059 179.573 177.584 -0.118 0.000 1.175 37 A CA 1.648 53.655 52.037 -0.050 0.000 0.627 37 A CB -1.343 17.695 19.000 0.063 0.000 0.815 37 A HN 0.122 nan 8.150 nan 0.000 0.443 38 N N 0.311 119.017 118.700 0.010 0.000 2.166 38 N HA -0.111 4.633 4.740 0.006 0.000 0.186 38 N C 1.656 177.057 175.510 -0.181 0.000 1.019 38 N CA 1.568 54.604 53.050 -0.023 0.000 0.856 38 N CB -0.602 37.986 38.487 0.167 0.000 0.993 38 N HN 0.274 nan 8.380 nan 0.000 0.426 39 V N 1.607 121.445 119.914 -0.127 0.000 2.358 39 V HA -0.126 3.997 4.120 0.006 0.000 0.246 39 V C 2.450 178.442 176.094 -0.170 0.000 1.047 39 V CA 1.597 63.819 62.300 -0.129 0.000 1.035 39 V CB -0.969 30.798 31.823 -0.094 0.000 0.658 39 V HN 0.278 nan 8.190 nan 0.000 0.452 40 A N -0.205 122.504 122.820 -0.184 0.000 1.940 40 A HA -0.187 4.137 4.320 0.006 0.000 0.219 40 A C 2.382 179.799 177.584 -0.278 0.000 1.176 40 A CA 2.244 54.164 52.037 -0.195 0.000 0.631 40 A CB -0.664 18.230 19.000 -0.177 0.000 0.814 40 A HN 0.352 nan 8.150 nan 0.000 0.446 41 V N -0.366 119.276 119.914 -0.454 0.000 2.453 41 V HA -0.121 4.003 4.120 0.006 0.000 0.247 41 V C 2.795 178.679 176.094 -0.350 0.000 1.048 41 V CA 1.771 63.728 62.300 -0.571 0.000 1.049 41 V CB -1.297 29.808 31.823 -1.197 0.000 0.672 41 V HN 0.616 nan 8.190 nan 0.000 0.457 42 G N -0.116 108.514 108.800 -0.284 0.000 2.418 42 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 42 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 42 G C 1.671 176.496 174.900 -0.124 0.000 1.158 42 G CA 1.246 46.245 45.100 -0.170 0.000 0.771 42 G HN 0.378 nan 8.290 nan 0.000 0.545 43 V N 0.765 120.605 119.914 -0.124 0.000 2.407 43 V HA -0.172 3.952 4.120 0.006 0.000 0.248 43 V C 3.022 179.071 176.094 -0.076 0.000 1.055 43 V CA 2.183 64.435 62.300 -0.080 0.000 1.049 43 V CB -0.263 31.513 31.823 -0.077 0.000 0.662 43 V HN 0.493 nan 8.190 nan 0.000 0.455 44 S N -0.276 115.356 115.700 -0.113 0.000 2.383 44 S HA -0.173 4.300 4.470 0.006 0.000 0.227 44 S C 2.134 176.688 174.600 -0.076 0.000 1.026 44 S CA 1.305 59.445 58.200 -0.100 0.000 0.981 44 S CB -0.232 62.885 63.200 -0.138 0.000 0.818 44 S HN 0.580 nan 8.310 nan 0.000 0.472 45 R N 0.261 120.709 120.500 -0.086 0.000 2.189 45 R HA 0.148 4.491 4.340 0.006 0.000 0.218 45 R C 1.714 178.003 176.300 -0.019 0.000 1.074 45 R CA 0.812 56.880 56.100 -0.053 0.000 0.991 45 R CB -0.280 29.985 30.300 -0.059 0.000 0.883 45 R HN 0.422 nan 8.270 nan 0.000 0.457 46 L N -0.236 120.981 121.223 -0.010 0.000 2.599 46 L HA 0.134 4.478 4.340 0.006 0.000 0.230 46 L C 1.039 177.929 176.870 0.034 0.000 1.141 46 L CA 0.422 55.287 54.840 0.043 0.000 0.877 46 L CB 0.118 42.226 42.059 0.082 0.000 1.009 46 L HN 0.445 nan 8.230 nan 0.000 0.447 47 G N -0.073 108.729 108.800 0.003 0.000 2.157 47 G HA2 -0.229 3.734 3.960 0.006 0.000 0.239 47 G HA3 -0.229 3.734 3.960 0.006 0.000 0.239 47 G C 0.060 174.952 174.900 -0.014 0.000 0.982 47 G CA -0.073 45.024 45.100 -0.004 0.000 0.650 47 G HN 0.108 nan 8.290 nan 0.000 0.527 48 V N 0.877 120.779 119.914 -0.020 0.000 2.398 48 V HA 0.524 4.648 4.120 0.006 0.000 0.286 48 V C 0.521 176.594 176.094 -0.035 0.000 1.026 48 V CA -1.186 61.099 62.300 -0.026 0.000 0.868 48 V CB 1.682 33.490 31.823 -0.024 0.000 0.982 48 V HN 0.237 nan 8.190 nan 0.000 0.443 49 K N 3.426 123.807 120.400 -0.032 0.000 2.484 49 K HA 0.339 4.663 4.320 0.006 0.000 0.280 49 K C 0.227 176.802 176.600 -0.040 0.000 1.013 49 K CA 0.377 56.643 56.287 -0.035 0.000 1.029 49 K CB 0.483 32.967 32.500 -0.026 0.000 0.902 49 K HN 0.969 nan 8.250 nan 0.000 0.481 50 S N 0.118 115.787 115.700 -0.053 0.000 2.556 50 S HA 0.770 5.243 4.470 0.006 0.000 0.271 50 S C -0.804 173.759 174.600 -0.063 0.000 1.135 50 S CA -0.888 57.277 58.200 -0.058 0.000 0.858 50 S CB 1.536 64.689 63.200 -0.078 0.000 1.114 50 S HN 0.488 nan 8.310 nan 0.000 0.468 51 S N 1.394 117.062 115.700 -0.054 0.000 2.634 51 S HA 0.870 5.344 4.470 0.006 0.000 0.296 51 S C -1.256 173.311 174.600 -0.055 0.000 1.104 51 S CA -0.854 57.315 58.200 -0.051 0.000 0.920 51 S CB 1.426 64.604 63.200 -0.036 0.000 1.111 51 S HN 1.366 nan 8.310 nan 0.000 0.493 52 L N 1.078 122.269 121.223 -0.053 0.000 2.409 52 L HA 0.727 5.070 4.340 0.006 0.000 0.272 52 L C -2.010 174.834 176.870 -0.042 0.000 0.980 52 L CA -0.683 54.127 54.840 -0.050 0.000 0.826 52 L CB 1.505 43.529 42.059 -0.059 0.000 1.268 52 L HN 0.767 nan 8.230 nan 0.000 0.407 53 I N 4.260 124.805 120.570 -0.042 0.000 2.330 53 I HA 0.743 4.917 4.170 0.006 0.000 0.289 53 I C 0.175 176.272 176.117 -0.034 0.000 1.001 53 I CA 0.463 61.731 61.300 -0.052 0.000 1.193 53 I CB 1.204 39.154 38.000 -0.084 0.000 1.345 53 I HN 0.704 nan 8.210 nan 0.000 0.461 54 S N 5.579 121.266 115.700 -0.022 0.000 2.757 54 S HA 0.680 5.154 4.470 0.006 0.000 0.285 54 S C -1.594 173.018 174.600 0.021 0.000 1.196 54 S CA -0.744 57.456 58.200 0.001 0.000 0.856 54 S CB 1.308 64.505 63.200 -0.005 0.000 1.212 54 S HN 0.485 nan 8.310 nan 0.000 0.516 55 K N 1.599 122.034 120.400 0.058 0.000 2.581 55 K HA 0.608 4.931 4.320 0.006 0.000 0.249 55 K C -1.233 175.424 176.600 0.096 0.000 0.966 55 K CA -0.628 55.697 56.287 0.064 0.000 0.811 55 K CB 1.552 34.087 32.500 0.058 0.000 1.223 55 K HN 0.620 nan 8.250 nan 0.000 0.438 56 V N 0.187 120.149 119.914 0.081 0.000 3.103 56 V HA 0.847 4.970 4.120 0.006 0.000 0.318 56 V C 0.311 176.455 176.094 0.085 0.000 1.114 56 V CA -0.680 61.683 62.300 0.104 0.000 1.020 56 V CB 1.530 33.418 31.823 0.109 0.000 1.085 56 V HN 0.742 nan 8.190 nan 0.000 0.446 57 G N 0.429 109.294 108.800 0.108 0.000 2.537 57 G HA2 0.268 4.231 3.960 0.006 0.000 0.273 57 G HA3 0.268 4.231 3.960 0.006 0.000 0.273 57 G C -0.085 174.865 174.900 0.085 0.000 1.189 57 G CA -0.497 44.651 45.100 0.081 0.000 0.881 57 G HN 0.985 nan 8.290 nan 0.000 0.535 58 N N 0.612 119.341 118.700 0.048 0.000 3.050 58 N HA 0.190 4.933 4.740 0.006 0.000 0.289 58 N C -0.826 174.732 175.510 0.080 0.000 1.209 58 N CA -0.518 52.562 53.050 0.050 0.000 1.154 58 N CB -0.220 38.278 38.487 0.019 0.000 1.444 58 N HN 0.586 nan 8.380 nan 0.000 0.529 59 D N -0.576 119.885 120.400 0.101 0.000 2.626 59 D HA 0.411 5.055 4.640 0.006 0.000 0.278 59 D C -2.276 174.049 176.300 0.041 0.000 1.211 59 D CA -1.462 52.579 54.000 0.069 0.000 0.903 59 D CB 0.539 41.399 40.800 0.100 0.000 1.408 59 D HN -0.120 nan 8.370 nan 0.000 0.454 60 P HA -0.082 nan 4.420 nan 0.000 0.216 60 P C 0.955 178.362 177.300 0.178 0.000 1.150 60 P CA 1.030 64.128 63.100 -0.003 0.000 0.837 60 P CB -0.018 31.598 31.700 -0.141 0.000 0.786 61 F N -0.253 119.712 119.950 0.026 0.000 2.186 61 F HA 0.019 4.549 4.527 0.005 0.000 0.299 61 F C 2.513 178.393 175.800 0.133 0.000 1.090 61 F CA 1.178 59.210 58.000 0.053 0.000 1.307 61 F CB -1.850 37.144 39.000 -0.009 0.000 1.019 61 F HN -0.054 nan 8.300 nan 0.000 0.489 62 G N -0.328 108.646 108.800 0.290 0.000 2.418 62 G HA2 -0.229 3.735 3.960 0.006 0.000 0.217 62 G HA3 -0.229 3.735 3.960 0.006 0.000 0.217 62 G C 1.606 176.606 174.900 0.167 0.000 1.158 62 G CA 0.696 45.914 45.100 0.197 0.000 0.771 62 G HN 0.343 nan 8.290 nan 0.000 0.545 63 E N -0.711 119.587 120.200 0.164 0.000 2.110 63 E HA -0.138 4.215 4.350 0.006 0.000 0.193 63 E C 2.033 178.728 176.600 0.158 0.000 0.988 63 E CA 0.957 57.436 56.400 0.131 0.000 0.804 63 E CB -0.281 29.486 29.700 0.112 0.000 0.745 63 E HN 0.582 nan 8.360 nan 0.000 0.458 64 Y N 1.434 121.787 120.300 0.089 0.000 2.128 64 Y HA -0.230 4.322 4.550 0.003 0.000 0.284 64 Y C 1.839 177.772 175.900 0.055 0.000 1.154 64 Y CA 1.495 59.636 58.100 0.068 0.000 1.149 64 Y CB -0.260 38.247 38.460 0.079 0.000 0.976 64 Y HN -0.055 nan 8.280 nan 0.000 0.505 65 L N -0.268 120.962 121.223 0.011 0.000 2.046 65 L HA -0.241 4.103 4.340 0.006 0.000 0.208 65 L C 2.491 179.334 176.870 -0.045 0.000 1.077 65 L CA 1.635 56.424 54.840 -0.085 0.000 0.747 65 L CB -0.588 41.511 42.059 0.066 0.000 0.896 65 L HN 0.293 nan 8.230 nan 0.000 0.432 66 I N -0.456 120.117 120.570 0.006 0.000 2.286 66 I HA -0.263 3.911 4.170 0.006 0.000 0.248 66 I C 2.453 178.564 176.117 -0.010 0.000 1.115 66 I CA 1.238 62.544 61.300 0.010 0.000 1.392 66 I CB -0.223 37.793 38.000 0.027 0.000 1.065 66 I HN 0.284 nan 8.210 nan 0.000 0.418 67 E N 0.460 120.643 120.200 -0.029 0.000 2.047 67 E HA -0.209 4.144 4.350 0.006 0.000 0.191 67 E C 2.147 178.718 176.600 -0.049 0.000 0.987 67 E CA 0.985 57.367 56.400 -0.031 0.000 0.799 67 E CB 0.026 29.716 29.700 -0.017 0.000 0.752 67 E HN 0.358 nan 8.360 nan 0.000 0.449 68 E N 0.701 120.818 120.200 -0.138 0.000 2.085 68 E HA -0.174 4.179 4.350 0.006 0.000 0.194 68 E C 2.252 178.950 176.600 0.164 0.000 0.994 68 E CA 0.768 57.141 56.400 -0.044 0.000 0.801 68 E CB -0.227 29.308 29.700 -0.275 0.000 0.743 68 E HN 0.313 nan 8.360 nan 0.000 0.453 69 L N 0.533 121.829 121.223 0.121 0.000 2.056 69 L HA -0.139 4.204 4.340 0.006 0.000 0.207 69 L C 2.667 179.515 176.870 -0.036 0.000 1.078 69 L CA 1.063 55.913 54.840 0.017 0.000 0.749 69 L CB -0.397 41.659 42.059 -0.005 0.000 0.901 69 L HN 0.097 nan 8.230 nan 0.000 0.433 70 S N 0.045 115.737 115.700 -0.013 0.000 2.383 70 S HA -0.216 4.258 4.470 0.006 0.000 0.229 70 S C 1.951 176.543 174.600 -0.013 0.000 1.030 70 S CA 1.443 59.632 58.200 -0.017 0.000 1.002 70 S CB -0.050 63.147 63.200 -0.007 0.000 0.829 70 S HN 0.341 nan 8.310 nan 0.000 0.467 71 K N 0.362 120.766 120.400 0.007 0.000 2.209 71 K HA 0.009 4.332 4.320 0.006 0.000 0.204 71 K C 1.645 178.247 176.600 0.004 0.000 1.048 71 K CA 1.057 57.354 56.287 0.017 0.000 0.940 71 K CB -0.023 32.504 32.500 0.045 0.000 0.729 71 K HN 0.327 nan 8.250 nan 0.000 0.451 72 E N 0.498 120.682 120.200 -0.027 0.000 2.489 72 E HA 0.006 4.360 4.350 0.006 0.000 0.193 72 E C -0.194 176.346 176.600 -0.099 0.000 1.057 72 E CA 0.065 56.413 56.400 -0.086 0.000 0.866 72 E CB 0.142 29.704 29.700 -0.230 0.000 0.916 72 E HN 0.229 nan 8.360 nan 0.000 0.500 73 N N -0.200 118.457 118.700 -0.071 0.000 2.829 73 N HA -0.142 4.602 4.740 0.006 0.000 0.250 73 N C -0.521 174.942 175.510 -0.080 0.000 1.090 73 N CA 0.470 53.483 53.050 -0.062 0.000 0.781 73 N CB -1.534 36.922 38.487 -0.053 0.000 1.124 73 N HN -0.028 nan 8.380 nan 0.000 0.559 74 V N 1.239 121.090 119.914 -0.106 0.000 2.498 74 V HA 0.122 4.246 4.120 0.006 0.000 0.279 74 V C 0.764 176.814 176.094 -0.074 0.000 1.048 74 V CA -0.568 61.665 62.300 -0.112 0.000 0.967 74 V CB 1.611 33.334 31.823 -0.167 0.000 0.988 74 V HN 0.124 nan 8.190 nan 0.000 0.473 75 D N 3.379 123.743 120.400 -0.060 0.000 2.401 75 D HA 0.070 4.713 4.640 0.006 0.000 0.254 75 D C 1.157 177.433 176.300 -0.040 0.000 1.192 75 D CA 0.545 54.520 54.000 -0.041 0.000 0.885 75 D CB 1.295 42.074 40.800 -0.034 0.000 1.147 75 D HN 0.751 nan 8.370 nan 0.000 0.478 76 T N 0.682 115.219 114.554 -0.029 0.000 3.054 76 T HA 0.112 4.466 4.350 0.006 0.000 0.255 76 T C 1.602 176.293 174.700 -0.015 0.000 1.035 76 T CA -0.271 61.816 62.100 -0.022 0.000 0.941 76 T CB -0.025 68.834 68.868 -0.014 0.000 1.026 76 T HN 0.338 nan 8.240 nan 0.000 0.533 77 R N 1.175 121.666 120.500 -0.015 0.000 2.139 77 R HA -0.020 4.324 4.340 0.006 0.000 0.243 77 R C 2.461 178.751 176.300 -0.016 0.000 1.145 77 R CA 1.483 57.577 56.100 -0.011 0.000 0.976 77 R CB -0.645 29.650 30.300 -0.009 0.000 0.866 77 R HN 0.516 nan 8.270 nan 0.000 0.449 78 G N 0.504 109.289 108.800 -0.026 0.000 2.920 78 G HA2 0.080 4.043 3.960 0.006 0.000 0.208 78 G HA3 0.080 4.043 3.960 0.006 0.000 0.208 78 G C 0.431 175.311 174.900 -0.034 0.000 1.159 78 G CA -0.247 44.829 45.100 -0.039 0.000 0.784 78 G HN 0.097 nan 8.290 nan 0.000 0.535 79 I N 1.677 122.236 120.570 -0.018 0.000 2.304 79 I HA 0.218 4.391 4.170 0.006 0.000 0.291 79 I C -0.215 175.903 176.117 0.002 0.000 1.018 79 I CA -0.593 60.703 61.300 -0.006 0.000 1.260 79 I CB 1.753 39.756 38.000 0.004 0.000 1.390 79 I HN -0.266 nan 8.210 nan 0.000 0.475 80 V N 6.888 126.804 119.914 0.004 0.000 2.716 80 V HA 0.311 4.435 4.120 0.006 0.000 0.304 80 V C 0.222 176.329 176.094 0.021 0.000 1.053 80 V CA -0.826 61.479 62.300 0.008 0.000 0.984 80 V CB 1.692 33.516 31.823 0.001 0.000 1.021 80 V HN 0.615 nan 8.190 nan 0.000 0.467 81 K N 2.248 122.660 120.400 0.020 0.000 2.235 81 K HA 0.350 4.674 4.320 0.006 0.000 0.266 81 K C -0.837 175.770 176.600 0.013 0.000 0.980 81 K CA -0.622 55.681 56.287 0.025 0.000 0.849 81 K CB 1.311 33.827 32.500 0.026 0.000 1.098 81 K HN 0.641 nan 8.250 nan 0.000 0.445 82 D N 2.406 122.812 120.400 0.009 0.000 2.225 82 D HA 0.047 4.690 4.640 0.006 0.000 0.248 82 D C 0.299 176.576 176.300 -0.039 0.000 1.096 82 D CA -0.046 53.947 54.000 -0.013 0.000 0.863 82 D CB 1.308 42.099 40.800 -0.015 0.000 1.156 82 D HN 0.429 nan 8.370 nan 0.000 0.450 83 E N 2.370 122.543 120.200 -0.044 0.000 2.447 83 E HA -0.015 4.339 4.350 0.006 0.000 0.195 83 E C 0.868 177.406 176.600 -0.103 0.000 1.028 83 E CA 0.466 56.830 56.400 -0.060 0.000 0.876 83 E CB 0.575 30.255 29.700 -0.034 0.000 0.885 83 E HN 0.407 nan 8.360 nan 0.000 0.500 84 K N 0.275 120.611 120.400 -0.106 0.000 2.286 84 K HA 0.139 4.463 4.320 0.006 0.000 0.203 84 K C 0.755 177.239 176.600 -0.193 0.000 1.078 84 K CA 0.380 56.592 56.287 -0.125 0.000 0.957 84 K CB 0.358 32.818 32.500 -0.067 0.000 1.018 84 K HN -0.126 nan 8.250 nan 0.000 0.484 85 K N 1.724 122.035 120.400 -0.148 0.000 2.118 85 K HA 0.269 4.593 4.320 0.006 0.000 0.267 85 K C -0.157 176.341 176.600 -0.170 0.000 0.991 85 K CA -0.285 55.926 56.287 -0.127 0.000 0.916 85 K CB 0.769 33.243 32.500 -0.043 0.000 1.041 85 K HN 0.146 nan 8.250 nan 0.000 0.455 86 H N -0.326 118.756 119.070 0.021 0.000 2.495 86 H HA 0.191 4.750 4.556 0.005 0.000 0.350 86 H C -0.024 175.337 175.328 0.055 0.000 1.202 86 H CA -0.126 55.940 56.048 0.029 0.000 1.322 86 H CB 0.936 30.708 29.762 0.016 0.000 1.544 86 H HN 0.407 nan 8.280 nan 0.000 0.565 87 T N 1.376 116.081 114.554 0.252 0.000 2.946 87 T HA 0.035 4.389 4.350 0.006 0.000 0.312 87 T C 0.964 175.783 174.700 0.198 0.000 1.066 87 T CA 0.292 62.522 62.100 0.216 0.000 1.138 87 T CB 0.164 69.192 68.868 0.266 0.000 1.014 87 T HN 0.737 nan 8.240 nan 0.000 0.544 88 G N 1.954 110.880 108.800 0.210 0.000 2.491 88 G HA2 0.481 4.444 3.960 0.006 0.000 0.238 88 G HA3 0.481 4.444 3.960 0.006 0.000 0.238 88 G C -0.140 174.852 174.900 0.153 0.000 1.277 88 G CA -0.563 44.685 45.100 0.246 0.000 0.851 88 G HN 0.930 nan 8.290 nan 0.000 0.573 89 I N -1.353 119.288 120.570 0.118 0.000 2.827 89 I HA 0.775 4.948 4.170 0.006 0.000 0.298 89 I C -1.402 174.713 176.117 -0.002 0.000 1.235 89 I CA -1.371 59.887 61.300 -0.069 0.000 1.021 89 I CB 2.400 40.267 38.000 -0.222 0.000 1.259 89 I HN 0.535 nan 8.210 nan 0.000 0.427 90 V N 5.262 125.082 119.914 -0.157 0.000 2.711 90 V HA 0.535 4.659 4.120 0.006 0.000 0.304 90 V C -1.597 174.399 176.094 -0.163 0.000 1.097 90 V CA -0.274 62.033 62.300 0.012 0.000 0.906 90 V CB 1.974 33.852 31.823 0.092 0.000 1.015 90 V HN 0.641 nan 8.190 nan 0.000 0.427 91 F N 6.536 126.547 119.950 0.102 0.000 2.420 91 F HA 0.658 5.188 4.527 0.006 0.000 0.352 91 F C 0.449 176.355 175.800 0.177 0.000 1.108 91 F CA -0.066 57.945 58.000 0.018 0.000 1.162 91 F CB 1.756 40.693 39.000 -0.104 0.000 1.118 91 F HN 0.552 nan 8.300 nan 0.000 0.510 92 V N 1.492 121.607 119.914 0.335 0.000 2.823 92 V HA 0.721 4.845 4.120 0.006 0.000 0.312 92 V C -1.152 175.114 176.094 0.287 0.000 1.072 92 V CA -0.822 61.657 62.300 0.298 0.000 0.937 92 V CB 1.915 33.844 31.823 0.177 0.000 1.013 92 V HN 0.663 nan 8.190 nan 0.000 0.430 93 Q N 3.081 123.019 119.800 0.230 0.000 2.394 93 Q HA 0.575 4.919 4.340 0.006 0.000 0.261 93 Q C -0.479 175.593 176.000 0.120 0.000 1.023 93 Q CA -0.229 55.670 55.803 0.161 0.000 0.720 93 Q CB 1.308 30.132 28.738 0.143 0.000 1.241 93 Q HN 0.900 nan 8.270 nan 0.000 0.483 94 L N 1.665 122.940 121.223 0.087 0.000 2.509 94 L HA 0.218 4.562 4.340 0.006 0.000 0.222 94 L C 0.463 177.357 176.870 0.040 0.000 1.123 94 L CA 0.415 55.289 54.840 0.057 0.000 0.856 94 L CB 0.101 42.180 42.059 0.034 0.000 0.985 94 L HN 0.356 nan 8.230 nan 0.000 0.456 95 K N 0.066 120.488 120.400 0.037 0.000 2.087 95 K HA 0.582 4.905 4.320 0.006 0.000 0.255 95 K C 0.364 176.979 176.600 0.024 0.000 0.988 95 K CA 0.169 56.469 56.287 0.023 0.000 0.915 95 K CB 1.203 33.710 32.500 0.013 0.000 1.043 95 K HN 0.044 nan 8.250 nan 0.000 0.457 96 G N -0.120 108.690 108.800 0.016 0.000 2.710 96 G HA2 -0.136 3.827 3.960 0.006 0.000 0.668 96 G HA3 -0.136 3.827 3.960 0.006 0.000 0.668 96 G C 0.404 175.313 174.900 0.016 0.000 1.320 96 G CA -0.323 44.786 45.100 0.015 0.000 0.860 96 G HN 0.587 nan 8.290 nan 0.000 0.538 97 A N -0.720 122.108 122.820 0.014 0.000 2.014 97 A HA 0.514 4.838 4.320 0.006 0.000 0.218 97 A C 1.780 179.376 177.584 0.019 0.000 1.163 97 A CA 2.560 54.605 52.037 0.013 0.000 0.652 97 A CB -0.069 18.937 19.000 0.010 0.000 0.808 97 A HN 2.100 nan 8.150 nan 0.000 0.449 98 S N 0.784 116.498 115.700 0.023 0.000 2.158 98 S HA 0.500 4.974 4.470 0.006 0.000 0.160 98 S C -2.877 171.749 174.600 0.044 0.000 1.693 98 S CA -1.490 56.727 58.200 0.030 0.000 1.251 98 S CB -0.041 63.172 63.200 0.022 0.000 1.153 98 S HN 0.138 nan 8.310 nan 0.000 0.439 99 P HA 0.225 nan 4.420 nan 0.000 0.266 99 P C -0.592 176.779 177.300 0.119 0.000 1.193 99 P CA 0.147 63.297 63.100 0.084 0.000 0.770 99 P CB 0.695 32.443 31.700 0.080 0.000 0.836 100 S N 0.968 116.759 115.700 0.151 0.000 2.671 100 S HA 0.891 5.364 4.470 0.006 0.000 0.277 100 S C -1.094 173.680 174.600 0.290 0.000 1.165 100 S CA -0.834 57.463 58.200 0.161 0.000 0.822 100 S CB 1.519 64.746 63.200 0.044 0.000 1.150 100 S HN 0.443 nan 8.310 nan 0.000 0.479 101 F N -1.167 118.838 119.950 0.091 0.000 2.693 101 F HA 0.847 5.377 4.527 0.006 0.000 0.309 101 F C -2.093 173.784 175.800 0.128 0.000 1.129 101 F CA -1.286 56.789 58.000 0.124 0.000 0.948 101 F CB 1.325 40.388 39.000 0.103 0.000 1.315 101 F HN 0.650 nan 8.300 nan 0.000 0.447 102 L N 3.943 125.349 121.223 0.305 0.000 2.427 102 L HA 0.604 4.947 4.340 0.006 0.000 0.264 102 L C -1.831 175.300 176.870 0.435 0.000 0.989 102 L CA -0.664 54.300 54.840 0.208 0.000 0.865 102 L CB 1.328 43.506 42.059 0.198 0.000 1.209 102 L HN 0.887 nan 8.230 nan 0.000 0.430 103 L N 4.306 125.761 121.223 0.386 0.000 2.289 103 L HA 0.540 4.883 4.340 0.006 0.000 0.285 103 L C -1.214 175.791 176.870 0.224 0.000 1.049 103 L CA -0.454 54.636 54.840 0.417 0.000 0.804 103 L CB 1.014 43.361 42.059 0.479 0.000 1.195 103 L HN 0.524 nan 8.230 nan 0.000 0.428 104 Y N 3.585 124.019 120.300 0.223 0.000 2.367 104 Y HA 0.157 4.712 4.550 0.007 0.000 0.342 104 Y C 1.016 177.017 175.900 0.168 0.000 0.979 104 Y CA -0.689 57.513 58.100 0.169 0.000 1.161 104 Y CB 0.855 39.410 38.460 0.157 0.000 1.155 104 Y HN 0.688 nan 8.280 nan 0.000 0.503 105 D N 0.276 120.779 120.400 0.171 0.000 2.333 105 D HA -0.103 4.540 4.640 0.006 0.000 0.208 105 D C 0.165 176.535 176.300 0.117 0.000 0.984 105 D CA 0.396 54.506 54.000 0.183 0.000 0.873 105 D CB 0.004 40.777 40.800 -0.045 0.000 0.935 105 D HN 0.505 nan 8.370 nan 0.000 0.521 106 D N 1.187 121.641 120.400 0.089 0.000 2.994 106 D HA 0.141 4.785 4.640 0.006 0.000 0.240 106 D C 0.104 176.442 176.300 0.064 0.000 1.195 106 D CA -0.370 53.662 54.000 0.053 0.000 0.957 106 D CB 0.074 40.903 40.800 0.048 0.000 1.105 106 D HN 0.080 nan 8.370 nan 0.000 0.477 107 V N -2.099 117.830 119.914 0.025 0.000 3.166 107 V HA 0.759 4.882 4.120 0.006 0.000 0.317 107 V C 1.595 177.617 176.094 -0.121 0.000 1.136 107 V CA -0.394 61.876 62.300 -0.050 0.000 1.035 107 V CB 1.062 32.818 31.823 -0.112 0.000 1.110 107 V HN 0.018 nan 8.190 nan 0.000 0.450 108 A N 0.639 123.419 122.820 -0.067 0.000 1.940 108 A HA -0.145 4.178 4.320 0.006 0.000 0.219 108 A C 1.824 179.398 177.584 -0.017 0.000 1.176 108 A CA 2.360 54.384 52.037 -0.022 0.000 0.631 108 A CB -1.158 17.865 19.000 0.039 0.000 0.814 108 A HN 1.547 nan 8.150 nan 0.000 0.446 109 Y N -3.783 116.501 120.300 -0.028 0.000 2.509 109 Y HA 0.160 4.713 4.550 0.005 0.000 0.293 109 Y C 1.326 177.183 175.900 -0.071 0.000 1.133 109 Y CA 0.221 58.265 58.100 -0.094 0.000 1.283 109 Y CB -0.636 37.707 38.460 -0.194 0.000 1.001 109 Y HN 0.139 nan 8.280 nan 0.000 0.555 110 F N 0.767 120.553 119.950 -0.274 0.000 2.765 110 F HA 0.210 4.741 4.527 0.006 0.000 0.302 110 F C 0.665 176.422 175.800 -0.070 0.000 1.111 110 F CA -0.882 57.032 58.000 -0.143 0.000 1.359 110 F CB -0.520 38.317 39.000 -0.272 0.000 1.097 110 F HN 0.154 nan 8.300 nan 0.000 0.577 114 L N 1.028 122.283 121.223 0.053 0.000 2.137 114 L HA -0.186 4.157 4.340 0.006 0.000 0.213 114 L C 2.363 179.287 176.870 0.089 0.000 1.085 114 L CA 2.090 56.986 54.840 0.094 0.000 0.760 114 L CB -0.840 41.322 42.059 0.171 0.000 0.893 114 L HN 0.695 nan 8.230 nan 0.000 0.434 115 N N -0.373 118.369 118.700 0.070 0.000 2.166 115 N HA -0.186 4.558 4.740 0.006 0.000 0.186 115 N C 1.334 176.856 175.510 0.019 0.000 1.019 115 N CA 1.300 54.388 53.050 0.063 0.000 0.856 115 N CB -0.314 38.201 38.487 0.047 0.000 0.993 115 N HN 0.278 nan 8.380 nan 0.000 0.426 116 D N 0.137 120.531 120.400 -0.011 0.000 2.310 116 D HA -0.037 4.606 4.640 0.006 0.000 0.212 116 D C 0.178 176.412 176.300 -0.110 0.000 0.965 116 D CA 0.514 54.489 54.000 -0.041 0.000 0.879 116 D CB 0.071 40.854 40.800 -0.028 0.000 0.921 116 D HN 0.218 nan 8.370 nan 0.000 0.510 117 I N 1.737 122.186 120.570 -0.202 0.000 2.416 117 I HA -0.001 4.172 4.170 0.006 0.000 0.288 117 I C 0.809 176.661 176.117 -0.442 0.000 1.051 117 I CA -0.242 60.798 61.300 -0.432 0.000 1.375 117 I CB 0.449 37.943 38.000 -0.843 0.000 1.407 117 I HN -0.175 nan 8.210 nan 0.000 0.516 118 N N 6.432 124.938 118.700 -0.324 0.000 2.719 118 N HA 0.045 4.788 4.740 0.006 0.000 0.243 118 N C 0.703 176.122 175.510 -0.153 0.000 1.104 118 N CA -0.297 52.657 53.050 -0.160 0.000 0.981 118 N CB 0.336 38.776 38.487 -0.079 0.000 1.290 118 N HN 0.482 nan 8.380 nan 0.000 0.513 119 W N 1.891 123.193 121.300 0.003 0.000 2.350 119 W HA -0.130 4.534 4.660 0.007 0.000 0.289 119 W C 1.508 178.027 176.519 -0.000 0.000 1.215 119 W CA 0.284 57.629 57.345 0.000 0.000 1.236 119 W CB 0.070 29.530 29.460 -0.001 0.000 1.130 119 W HN 0.456 nan 8.180 nan 0.000 0.541 120 D N 0.205 120.728 120.400 0.206 0.000 2.149 120 D HA -0.199 4.444 4.640 0.006 0.000 0.198 120 D C 1.988 178.336 176.300 0.080 0.000 0.990 120 D CA 1.561 55.634 54.000 0.122 0.000 0.839 120 D CB -0.411 40.438 40.800 0.082 0.000 0.948 120 D HN 0.143 nan 8.370 nan 0.000 0.460 121 I N 0.069 120.668 120.570 0.049 0.000 2.333 121 I HA -0.144 4.029 4.170 0.006 0.000 0.246 121 I C 2.400 178.531 176.117 0.024 0.000 1.106 121 I CA 0.490 61.801 61.300 0.019 0.000 1.411 121 I CB -0.192 37.801 38.000 -0.012 0.000 1.082 121 I HN -0.002 nan 8.210 nan 0.000 0.420 122 V N -1.130 118.797 119.914 0.021 0.000 2.759 122 V HA -0.171 3.953 4.120 0.006 0.000 0.256 122 V C 1.826 177.974 176.094 0.091 0.000 1.080 122 V CA 1.638 63.957 62.300 0.032 0.000 1.101 122 V CB -0.719 31.095 31.823 -0.016 0.000 0.698 122 V HN 0.445 nan 8.190 nan 0.000 0.477 123 E N 1.116 121.390 120.200 0.123 0.000 2.190 123 E HA -0.103 4.250 4.350 0.006 0.000 0.191 123 E C 2.175 178.814 176.600 0.066 0.000 0.978 123 E CA 0.971 57.437 56.400 0.110 0.000 0.839 123 E CB -0.087 29.691 29.700 0.130 0.000 0.787 123 E HN 0.946 nan 8.360 nan 0.000 0.473 124 E N 1.699 121.931 120.200 0.054 0.000 2.268 124 E HA -0.015 4.338 4.350 0.006 0.000 0.195 124 E C 0.645 177.261 176.600 0.026 0.000 0.995 124 E CA 0.363 56.784 56.400 0.034 0.000 0.836 124 E CB 0.001 29.717 29.700 0.027 0.000 0.763 124 E HN 0.021 nan 8.360 nan 0.000 0.491 125 A N 1.311 124.148 122.820 0.029 0.000 2.425 125 A HA 0.133 4.456 4.320 0.006 0.000 0.249 125 A C 0.811 178.410 177.584 0.026 0.000 1.084 125 A CA -0.552 51.499 52.037 0.023 0.000 0.781 125 A CB 0.725 19.738 19.000 0.023 0.000 1.019 125 A HN -0.007 nan 8.150 nan 0.000 0.490 126 K N 0.965 121.376 120.400 0.018 0.000 2.186 126 K HA 0.229 4.553 4.320 0.006 0.000 0.202 126 K C 0.060 176.675 176.600 0.026 0.000 1.052 126 K CA 1.114 57.412 56.287 0.018 0.000 0.965 126 K CB -0.045 32.460 32.500 0.009 0.000 0.746 126 K HN 0.724 nan 8.250 nan 0.000 0.457 127 I N 1.010 121.596 120.570 0.027 0.000 2.533 127 I HA 0.192 4.366 4.170 0.006 0.000 0.290 127 I C -0.973 175.173 176.117 0.049 0.000 1.056 127 I CA -0.989 60.334 61.300 0.038 0.000 1.057 127 I CB 2.669 40.685 38.000 0.026 0.000 1.240 127 I HN -0.403 nan 8.210 nan 0.000 0.423 128 V N 4.770 124.732 119.914 0.079 0.000 2.378 128 V HA 0.314 4.438 4.120 0.006 0.000 0.288 128 V C -0.370 175.825 176.094 0.169 0.000 1.016 128 V CA -0.634 61.727 62.300 0.101 0.000 0.840 128 V CB 1.725 33.605 31.823 0.094 0.000 0.994 128 V HN 0.719 nan 8.190 nan 0.000 0.431 129 N N 4.919 123.706 118.700 0.145 0.000 2.425 129 N HA 0.580 5.323 4.740 0.006 0.000 0.268 129 N C -0.871 174.786 175.510 0.246 0.000 0.991 129 N CA -0.487 52.659 53.050 0.159 0.000 0.931 129 N CB 0.901 39.418 38.487 0.050 0.000 1.130 129 N HN 0.537 nan 8.380 nan 0.000 0.493 130 F N 0.959 120.986 119.950 0.129 0.000 2.561 130 F HA 0.862 5.393 4.527 0.005 0.000 0.321 130 F C 0.552 176.474 175.800 0.203 0.000 1.065 130 F CA -1.248 56.844 58.000 0.153 0.000 0.934 130 F CB 0.827 39.927 39.000 0.166 0.000 1.215 130 F HN 0.373 nan 8.300 nan 0.000 0.471 131 G N 0.593 109.530 108.800 0.227 0.000 2.507 131 G HA2 0.346 4.310 3.960 0.006 0.000 0.271 131 G HA3 0.346 4.310 3.960 0.006 0.000 0.271 131 G C 0.190 175.227 174.900 0.229 0.000 1.189 131 G CA -0.064 45.080 45.100 0.074 0.000 0.859 131 G HN 0.895 nan 8.290 nan 0.000 0.542 132 S N -0.101 115.639 115.700 0.066 0.000 2.427 132 S HA -0.069 4.405 4.470 0.006 0.000 0.224 132 S C 2.482 177.293 174.600 0.351 0.000 1.047 132 S CA 0.888 59.248 58.200 0.266 0.000 0.953 132 S CB -0.149 63.037 63.200 -0.024 0.000 0.824 132 S HN 0.290 nan 8.310 nan 0.000 0.502 133 V N 2.288 122.322 119.914 0.199 0.000 2.332 133 V HA -0.129 3.994 4.120 0.006 0.000 0.248 133 V C 2.363 178.657 176.094 0.333 0.000 1.055 133 V CA 1.789 64.224 62.300 0.224 0.000 1.038 133 V CB -0.649 31.204 31.823 0.049 0.000 0.651 133 V HN 0.580 nan 8.190 nan 0.000 0.450 134 I N -0.287 120.429 120.570 0.242 0.000 2.530 134 I HA -0.201 3.973 4.170 0.006 0.000 0.257 134 I C 1.793 178.204 176.117 0.490 0.000 1.179 134 I CA 1.644 63.128 61.300 0.307 0.000 1.440 134 I CB -0.233 37.885 38.000 0.198 0.000 1.087 134 I HN 0.229 nan 8.210 nan 0.000 0.440 135 L N -0.095 121.399 121.223 0.452 0.000 2.599 135 L HA 0.123 4.466 4.340 0.006 0.000 0.230 135 L C 2.339 179.298 176.870 0.147 0.000 1.141 135 L CA 0.580 55.671 54.840 0.419 0.000 0.877 135 L CB -0.770 41.640 42.059 0.584 0.000 1.009 135 L HN 0.244 nan 8.230 nan 0.000 0.447 136 A N -0.143 122.596 122.820 -0.136 0.000 2.168 136 A HA 0.037 4.361 4.320 0.006 0.000 0.215 136 A C 0.997 178.079 177.584 -0.837 0.000 1.152 136 A CA 0.765 52.166 52.037 -1.059 0.000 0.716 136 A CB -0.058 18.410 19.000 -0.887 0.000 0.794 136 A HN 0.215 nan 8.150 nan 0.000 0.465 137 R N -0.777 119.381 120.500 -0.570 0.000 2.668 137 R HA 0.353 4.697 4.340 0.006 0.000 0.272 137 R C -1.536 174.662 176.300 -0.169 0.000 1.019 137 R CA -0.532 55.240 56.100 -0.547 0.000 0.894 137 R CB 0.901 30.535 30.300 -1.110 0.000 1.228 137 R HN 0.337 nan 8.270 nan 0.000 0.460 138 N N 1.854 120.486 118.700 -0.114 0.000 2.476 138 N HA 0.294 5.037 4.740 0.006 0.000 0.275 138 N C -1.444 174.063 175.510 -0.005 0.000 1.190 138 N CA -1.392 51.650 53.050 -0.013 0.000 0.977 138 N CB 1.320 39.802 38.487 -0.007 0.000 1.200 138 N HN 0.287 nan 8.380 nan 0.000 0.515 139 P HA 0.026 nan 4.420 nan 0.000 0.241 139 P C 0.477 177.823 177.300 0.077 0.000 1.191 139 P CA 0.710 63.838 63.100 0.047 0.000 0.771 139 P CB 0.375 32.098 31.700 0.039 0.000 0.929 140 S N 0.579 116.350 115.700 0.119 0.000 2.383 140 S HA -0.181 4.293 4.470 0.006 0.000 0.229 140 S C 2.094 176.788 174.600 0.157 0.000 1.030 140 S CA 1.321 59.617 58.200 0.160 0.000 1.002 140 S CB -0.618 62.747 63.200 0.274 0.000 0.829 140 S HN 0.250 nan 8.310 nan 0.000 0.467 141 R N 1.169 121.763 120.500 0.157 0.000 2.088 141 R HA -0.168 4.176 4.340 0.006 0.000 0.232 141 R C 2.209 178.580 176.300 0.118 0.000 1.136 141 R CA 1.888 58.086 56.100 0.163 0.000 0.926 141 R CB -0.391 29.998 30.300 0.148 0.000 0.837 141 R HN 0.213 nan 8.270 nan 0.000 0.429 142 E N -0.433 119.820 120.200 0.089 0.000 2.049 142 E HA -0.177 4.176 4.350 0.006 0.000 0.198 142 E C 1.930 178.566 176.600 0.059 0.000 1.007 142 E CA 2.433 58.874 56.400 0.068 0.000 0.809 142 E CB -0.290 29.445 29.700 0.058 0.000 0.749 142 E HN 0.416 nan 8.360 nan 0.000 0.450 143 T N 0.355 114.945 114.554 0.061 0.000 2.665 143 T HA -0.129 4.225 4.350 0.006 0.000 0.268 143 T C 1.071 175.782 174.700 0.019 0.000 1.035 143 T CA 1.053 63.180 62.100 0.046 0.000 1.151 143 T CB -0.258 68.633 68.868 0.038 0.000 0.862 143 T HN -0.065 nan 8.240 nan 0.000 0.438 147 V N 2.826 122.794 119.914 0.090 0.000 2.261 147 V HA -0.260 3.863 4.120 0.006 0.000 0.246 147 V C 2.182 178.305 176.094 0.050 0.000 1.047 147 V CA 1.705 64.083 62.300 0.130 0.000 1.015 147 V CB -0.369 31.388 31.823 -0.110 0.000 0.642 147 V HN 0.260 nan 8.190 nan 0.000 0.446 148 I N 0.179 120.669 120.570 -0.133 0.000 2.163 148 I HA -0.241 3.932 4.170 0.006 0.000 0.243 148 I C 2.431 178.494 176.117 -0.090 0.000 1.085 148 I CA 1.789 62.962 61.300 -0.211 0.000 1.347 148 I CB -1.265 36.401 38.000 -0.557 0.000 1.044 148 I HN 0.376 nan 8.210 nan 0.000 0.408 149 K N 0.528 120.887 120.400 -0.068 0.000 2.057 149 K HA -0.203 4.121 4.320 0.006 0.000 0.207 149 K C 2.196 178.797 176.600 0.003 0.000 1.049 149 K CA 1.209 57.479 56.287 -0.028 0.000 0.931 149 K CB -0.141 32.347 32.500 -0.020 0.000 0.714 149 K HN 0.218 nan 8.250 nan 0.000 0.440 150 K N 1.532 121.954 120.400 0.037 0.000 2.026 150 K HA -0.130 4.193 4.320 0.006 0.000 0.208 150 K C 2.096 178.717 176.600 0.034 0.000 1.048 150 K CA 1.532 57.836 56.287 0.029 0.000 0.929 150 K CB -0.072 32.455 32.500 0.045 0.000 0.713 150 K HN 0.277 nan 8.250 nan 0.000 0.439 151 I N -0.816 119.803 120.570 0.081 0.000 3.251 151 I HA 0.019 4.192 4.170 0.006 0.000 0.277 151 I C 0.476 176.617 176.117 0.040 0.000 1.268 151 I CA -0.220 61.124 61.300 0.074 0.000 1.449 151 I CB -0.237 37.828 38.000 0.109 0.000 1.083 151 I HN -0.159 nan 8.210 nan 0.000 0.464 152 K N 2.828 123.243 120.400 0.025 0.000 2.543 152 K HA 0.138 4.462 4.320 0.006 0.000 0.279 152 K C 1.055 177.666 176.600 0.019 0.000 1.001 152 K CA 1.452 57.751 56.287 0.020 0.000 1.088 152 K CB -0.122 32.383 32.500 0.008 0.000 0.863 152 K HN 0.598 nan 8.250 nan 0.000 0.488 153 G N 2.315 111.129 108.800 0.023 0.000 2.317 153 G HA2 -0.297 3.666 3.960 0.006 0.000 0.227 153 G HA3 -0.297 3.666 3.960 0.006 0.000 0.227 153 G C 1.086 175.997 174.900 0.019 0.000 1.042 153 G CA 0.450 45.561 45.100 0.018 0.000 0.623 153 G HN 0.573 nan 8.290 nan 0.000 0.509 154 S N 0.099 115.812 115.700 0.022 0.000 2.478 154 S HA 0.486 4.959 4.470 0.006 0.000 0.222 154 S C 0.832 175.450 174.600 0.030 0.000 1.008 154 S CA 1.131 59.345 58.200 0.023 0.000 0.928 154 S CB 0.355 63.570 63.200 0.025 0.000 0.781 154 S HN 0.747 nan 8.310 nan 0.000 0.518 155 S N 0.347 116.069 115.700 0.037 0.000 2.588 155 S HA 0.535 5.008 4.470 0.006 0.000 0.275 155 S C -0.904 173.725 174.600 0.047 0.000 1.130 155 S CA -0.797 57.427 58.200 0.041 0.000 0.855 155 S CB 1.476 64.706 63.200 0.050 0.000 1.116 155 S HN 0.164 nan 8.310 nan 0.000 0.472 156 L N 2.094 123.346 121.223 0.048 0.000 2.380 156 L HA 0.436 4.779 4.340 0.006 0.000 0.273 156 L C -0.616 176.304 176.870 0.083 0.000 1.138 156 L CA -0.132 54.742 54.840 0.056 0.000 0.832 156 L CB 0.226 42.312 42.059 0.045 0.000 1.124 156 L HN 0.501 nan 8.230 nan 0.000 0.454 157 I N 2.881 123.516 120.570 0.107 0.000 2.359 157 I HA 0.488 4.662 4.170 0.006 0.000 0.294 157 I C 0.119 176.354 176.117 0.196 0.000 0.987 157 I CA -0.311 61.093 61.300 0.173 0.000 1.225 157 I CB 1.775 39.889 38.000 0.191 0.000 1.366 157 I HN 0.618 nan 8.210 nan 0.000 0.466 158 A N 6.653 129.609 122.820 0.227 0.000 2.342 158 A HA 0.773 5.097 4.320 0.006 0.000 0.323 158 A C -1.372 176.310 177.584 0.164 0.000 1.125 158 A CA -0.347 51.787 52.037 0.162 0.000 0.785 158 A CB 1.114 20.163 19.000 0.083 0.000 1.221 158 A HN 0.559 nan 8.150 nan 0.000 0.463 159 F N 2.233 122.106 119.950 -0.128 0.000 2.557 159 F HA 0.464 4.995 4.527 0.006 0.000 0.316 159 F C -1.069 174.601 175.800 -0.218 0.000 1.141 159 F CA -0.887 56.891 58.000 -0.369 0.000 0.922 159 F CB 1.888 40.620 39.000 -0.446 0.000 1.194 159 F HN 0.544 nan 8.300 nan 0.000 0.443 160 D N 5.251 125.145 120.400 -0.844 0.000 2.329 160 D HA 0.231 4.875 4.640 0.006 0.000 0.232 160 D C 0.971 176.666 176.300 -1.010 0.000 1.088 160 D CA -0.097 53.523 54.000 -0.633 0.000 0.835 160 D CB 1.968 42.540 40.800 -0.379 0.000 1.078 160 D HN 0.412 nan 8.370 nan 0.000 0.495 161 V N 4.176 123.693 119.914 -0.662 0.000 2.324 161 V HA -0.298 3.826 4.120 0.006 0.000 0.250 161 V C 1.305 177.214 176.094 -0.308 0.000 1.060 161 V CA 1.538 63.566 62.300 -0.452 0.000 1.042 161 V CB -1.160 30.595 31.823 -0.114 0.000 0.650 161 V HN 0.834 nan 8.190 nan 0.000 0.450 162 N N 0.470 119.025 118.700 -0.242 0.000 2.722 162 N HA -0.229 4.514 4.740 0.006 0.000 0.274 162 N C -0.663 174.805 175.510 -0.070 0.000 0.987 162 N CA 0.216 53.174 53.050 -0.154 0.000 0.817 162 N CB -1.063 37.314 38.487 -0.184 0.000 0.921 162 N HN 0.345 nan 8.380 nan 0.000 0.565 163 L N 1.785 122.981 121.223 -0.044 0.000 2.410 163 L HA 0.274 4.618 4.340 0.006 0.000 0.273 163 L C 0.305 177.198 176.870 0.039 0.000 1.144 163 L CA 0.506 55.349 54.840 0.006 0.000 0.863 163 L CB 0.545 42.571 42.059 -0.056 0.000 1.140 163 L HN 0.199 nan 8.230 nan 0.000 0.463 164 R N 6.206 126.801 120.500 0.157 0.000 2.487 164 R HA 0.238 4.581 4.340 0.006 0.000 0.288 164 R C 0.801 177.294 176.300 0.322 0.000 1.394 164 R CA -0.372 55.859 56.100 0.217 0.000 1.155 164 R CB 0.726 31.152 30.300 0.210 0.000 1.156 164 R HN 0.777 nan 8.270 nan 0.000 0.553 165 L N 0.566 121.900 121.223 0.185 0.000 2.043 165 L HA -0.242 4.102 4.340 0.006 0.000 0.212 165 L C 1.178 178.190 176.870 0.237 0.000 1.075 165 L CA 1.449 56.396 54.840 0.178 0.000 0.752 165 L CB -0.064 42.007 42.059 0.019 0.000 0.891 165 L HN 0.377 nan 8.230 nan 0.000 0.432 166 D N 0.222 120.743 120.400 0.201 0.000 2.265 166 D HA -0.147 4.496 4.640 0.006 0.000 0.208 166 D C 2.150 178.539 176.300 0.148 0.000 0.977 166 D CA 1.097 55.177 54.000 0.133 0.000 0.871 166 D CB -0.035 40.790 40.800 0.041 0.000 0.925 166 D HN 0.392 nan 8.370 nan 0.000 0.485 167 L N -1.577 119.776 121.223 0.215 0.000 2.599 167 L HA 0.012 4.356 4.340 0.006 0.000 0.230 167 L C 0.874 177.638 176.870 -0.177 0.000 1.141 167 L CA 0.252 55.112 54.840 0.034 0.000 0.877 167 L CB -0.122 41.958 42.059 0.034 0.000 1.009 167 L HN 0.080 nan 8.230 nan 0.000 0.447 168 W N 0.067 121.405 121.300 0.065 0.000 2.499 168 W HA 0.197 4.861 4.660 0.006 0.000 0.362 168 W C 0.817 177.358 176.519 0.037 0.000 0.945 168 W CA -0.814 56.560 57.345 0.049 0.000 1.721 168 W CB 0.262 29.763 29.460 0.069 0.000 1.156 168 W HN -0.044 nan 8.180 nan 0.000 0.547 169 R N 0.538 121.155 120.500 0.194 0.000 2.537 169 R HA 0.370 4.713 4.340 0.006 0.000 0.281 169 R C 1.192 177.553 176.300 0.101 0.000 0.988 169 R CA 1.122 57.297 56.100 0.126 0.000 1.077 169 R CB 0.025 30.366 30.300 0.068 0.000 0.932 169 R HN 0.212 nan 8.270 nan 0.000 0.409 170 G N 2.183 111.041 108.800 0.096 0.000 2.159 170 G HA2 -0.351 3.613 3.960 0.006 0.000 0.256 170 G HA3 -0.351 3.613 3.960 0.006 0.000 0.256 170 G C 0.241 175.199 174.900 0.097 0.000 0.977 170 G CA 0.604 45.748 45.100 0.074 0.000 0.652 170 G HN 0.882 nan 8.290 nan 0.000 0.531 171 Q N -0.785 119.108 119.800 0.155 0.000 2.052 171 Q HA 0.274 4.618 4.340 0.006 0.000 0.250 171 Q C 1.270 177.411 176.000 0.237 0.000 0.851 171 Q CA 0.392 56.311 55.803 0.193 0.000 1.029 171 Q CB 0.033 28.907 28.738 0.228 0.000 1.274 171 Q HN 0.334 nan 8.270 nan 0.000 0.411 172 E N 1.573 121.874 120.200 0.167 0.000 2.118 172 E HA -0.238 4.115 4.350 0.006 0.000 0.195 172 E C 0.941 177.559 176.600 0.029 0.000 0.992 172 E CA 1.436 57.898 56.400 0.103 0.000 0.804 172 E CB -0.090 29.670 29.700 0.100 0.000 0.741 172 E HN 0.636 nan 8.360 nan 0.000 0.458 173 E N 1.070 121.297 120.200 0.045 0.000 2.038 173 E HA -0.161 4.193 4.350 0.006 0.000 0.195 173 E C 1.095 177.699 176.600 0.006 0.000 1.000 173 E CA 0.978 57.389 56.400 0.018 0.000 0.803 173 E CB -0.074 29.644 29.700 0.029 0.000 0.750 173 E HN 0.206 nan 8.360 nan 0.000 0.448 177 K N 1.660 122.015 120.400 -0.075 0.000 1.985 177 K HA -0.051 4.273 4.320 0.006 0.000 0.210 177 K C 1.970 178.552 176.600 -0.030 0.000 1.047 177 K CA 1.902 58.169 56.287 -0.034 0.000 0.932 177 K CB -0.093 32.405 32.500 -0.003 0.000 0.716 177 K HN 0.118 nan 8.250 nan 0.000 0.439 178 V N 2.226 122.120 119.914 -0.035 0.000 2.332 178 V HA -0.257 3.867 4.120 0.006 0.000 0.248 178 V C 2.305 178.394 176.094 -0.008 0.000 1.055 178 V CA 1.711 64.023 62.300 0.020 0.000 1.038 178 V CB -0.551 31.346 31.823 0.123 0.000 0.651 178 V HN 0.271 nan 8.190 nan 0.000 0.450 179 L N -0.338 120.849 121.223 -0.060 0.000 2.027 179 L HA -0.178 4.166 4.340 0.006 0.000 0.206 179 L C 2.626 179.487 176.870 -0.014 0.000 1.074 179 L CA 2.015 56.856 54.840 0.002 0.000 0.745 179 L CB -0.645 41.419 42.059 0.008 0.000 0.898 179 L HN 0.397 nan 8.230 nan 0.000 0.433 180 E N 0.553 120.741 120.200 -0.020 0.000 2.085 180 E HA -0.314 4.039 4.350 0.006 0.000 0.194 180 E C 2.095 178.682 176.600 -0.022 0.000 0.994 180 E CA 1.692 58.086 56.400 -0.011 0.000 0.801 180 E CB 0.022 29.714 29.700 -0.015 0.000 0.743 180 E HN 0.433 nan 8.360 nan 0.000 0.453 181 E N -0.350 119.833 120.200 -0.029 0.000 2.110 181 E HA -0.156 4.197 4.350 0.006 0.000 0.193 181 E C 2.005 178.571 176.600 -0.057 0.000 0.988 181 E CA 1.313 57.696 56.400 -0.028 0.000 0.804 181 E CB 0.052 29.744 29.700 -0.013 0.000 0.745 181 E HN 0.150 nan 8.360 nan 0.000 0.458 182 S N 0.560 116.185 115.700 -0.124 0.000 2.345 182 S HA -0.127 4.346 4.470 0.006 0.000 0.220 182 S C 1.964 176.409 174.600 -0.257 0.000 1.031 182 S CA 1.101 59.139 58.200 -0.269 0.000 0.996 182 S CB -0.244 62.460 63.200 -0.827 0.000 0.882 182 S HN 0.289 nan 8.310 nan 0.000 0.445 183 I N 1.717 122.182 120.570 -0.175 0.000 2.118 183 I HA -0.274 3.900 4.170 0.006 0.000 0.241 183 I C 2.206 178.339 176.117 0.026 0.000 1.070 183 I CA 1.378 62.683 61.300 0.009 0.000 1.327 183 I CB -0.409 37.633 38.000 0.070 0.000 1.034 183 I HN 0.233 nan 8.210 nan 0.000 0.405 184 K N 0.476 120.881 120.400 0.008 0.000 2.442 184 K HA -0.111 4.213 4.320 0.006 0.000 0.199 184 K C 1.823 178.438 176.600 0.024 0.000 1.044 184 K CA 1.032 57.330 56.287 0.017 0.000 0.941 184 K CB -0.082 32.422 32.500 0.007 0.000 0.759 184 K HN 0.384 nan 8.250 nan 0.000 0.472 185 L N -0.022 121.217 121.223 0.026 0.000 2.513 185 L HA 0.133 4.476 4.340 0.006 0.000 0.222 185 L C 0.766 177.692 176.870 0.093 0.000 1.096 185 L CA -0.345 54.519 54.840 0.041 0.000 0.857 185 L CB 0.261 42.327 42.059 0.011 0.000 1.026 185 L HN -0.032 nan 8.230 nan 0.000 0.469 186 A N -0.246 122.648 122.820 0.124 0.000 2.363 186 A HA 0.155 4.479 4.320 0.006 0.000 0.270 186 A C 0.391 178.047 177.584 0.119 0.000 1.121 186 A CA -0.374 51.765 52.037 0.169 0.000 0.800 186 A CB 0.276 19.409 19.000 0.222 0.000 1.052 186 A HN 0.148 nan 8.150 nan 0.000 0.493 187 D N 1.275 121.741 120.400 0.111 0.000 2.240 187 D HA 0.079 4.723 4.640 0.006 0.000 0.206 187 D C 0.055 176.404 176.300 0.081 0.000 0.963 187 D CA 1.333 55.382 54.000 0.081 0.000 0.863 187 D CB 0.274 41.115 40.800 0.069 0.000 0.973 187 D HN 0.573 nan 8.370 nan 0.000 0.501 188 I N 1.790 122.417 120.570 0.095 0.000 2.411 188 I HA 0.194 4.368 4.170 0.006 0.000 0.284 188 I C -0.721 175.457 176.117 0.101 0.000 1.012 188 I CA -0.609 60.740 61.300 0.082 0.000 1.119 188 I CB 2.363 40.398 38.000 0.060 0.000 1.261 188 I HN -0.386 nan 8.210 nan 0.000 0.448 189 V N 6.342 126.315 119.914 0.099 0.000 2.495 189 V HA 0.443 4.566 4.120 0.006 0.000 0.298 189 V C -0.106 176.032 176.094 0.073 0.000 1.031 189 V CA -0.725 61.639 62.300 0.108 0.000 0.871 189 V CB 2.010 33.913 31.823 0.134 0.000 0.988 189 V HN 0.653 nan 8.190 nan 0.000 0.432 190 K N 3.303 123.716 120.400 0.023 0.000 2.259 190 K HA 0.903 5.227 4.320 0.006 0.000 0.252 190 K C -0.904 175.680 176.600 -0.026 0.000 0.936 190 K CA -0.380 55.925 56.287 0.029 0.000 0.810 190 K CB 2.069 34.589 32.500 0.033 0.000 1.143 190 K HN 0.930 nan 8.250 nan 0.000 0.427 191 A N 1.521 124.339 122.820 -0.004 0.000 2.599 191 A HA 0.398 4.722 4.320 0.006 0.000 0.294 191 A C -1.105 176.461 177.584 -0.030 0.000 1.055 191 A CA -0.775 51.245 52.037 -0.028 0.000 0.683 191 A CB 1.072 20.072 19.000 0.001 0.000 1.278 191 A HN 0.775 nan 8.150 nan 0.000 0.412 192 S N 0.179 115.854 115.700 -0.042 0.000 2.617 192 S HA 0.388 4.861 4.470 0.006 0.000 0.269 192 S C 0.947 175.537 174.600 -0.017 0.000 1.292 192 S CA 0.376 58.548 58.200 -0.047 0.000 1.010 192 S CB 1.014 64.182 63.200 -0.053 0.000 0.944 192 S HN 1.095 nan 8.310 nan 0.000 0.536 193 E N 1.024 121.215 120.200 -0.016 0.000 2.118 193 E HA -0.282 4.072 4.350 0.006 0.000 0.195 193 E C 1.192 177.803 176.600 0.018 0.000 0.992 193 E CA 1.603 58.004 56.400 0.002 0.000 0.804 193 E CB -0.454 29.243 29.700 -0.005 0.000 0.741 193 E HN 0.728 nan 8.360 nan 0.000 0.458 194 E N 1.349 121.557 120.200 0.013 0.000 2.058 194 E HA -0.202 4.151 4.350 0.006 0.000 0.194 194 E C 1.998 178.638 176.600 0.067 0.000 0.997 194 E CA 1.924 58.345 56.400 0.034 0.000 0.801 194 E CB -0.137 29.572 29.700 0.015 0.000 0.746 194 E HN 0.492 nan 8.360 nan 0.000 0.450 195 E N -0.023 120.203 120.200 0.043 0.000 2.077 195 E HA -0.155 4.199 4.350 0.006 0.000 0.193 195 E C 2.152 178.817 176.600 0.109 0.000 0.989 195 E CA 1.236 57.678 56.400 0.070 0.000 0.800 195 E CB -0.105 29.606 29.700 0.019 0.000 0.746 195 E HN 0.066 nan 8.360 nan 0.000 0.452 196 V N 1.567 121.521 119.914 0.067 0.000 2.287 196 V HA -0.264 3.860 4.120 0.006 0.000 0.248 196 V C 2.312 178.444 176.094 0.062 0.000 1.053 196 V CA 1.630 63.965 62.300 0.059 0.000 1.027 196 V CB -0.475 31.371 31.823 0.038 0.000 0.646 196 V HN 0.213 nan 8.190 nan 0.000 0.447 197 L N -0.344 120.918 121.223 0.065 0.000 1.976 197 L HA -0.218 4.126 4.340 0.006 0.000 0.209 197 L C 2.354 179.262 176.870 0.062 0.000 1.071 197 L CA 2.405 57.278 54.840 0.054 0.000 0.746 197 L CB -1.084 41.008 42.059 0.056 0.000 0.890 197 L HN 0.458 nan 8.230 nan 0.000 0.432 198 Y N -0.348 119.952 120.300 -0.000 0.000 2.139 198 Y HA -0.308 4.245 4.550 0.006 0.000 0.282 198 Y C 2.215 178.112 175.900 -0.006 0.000 1.179 198 Y CA 2.313 60.412 58.100 -0.001 0.000 1.161 198 Y CB -0.301 38.160 38.460 0.001 0.000 0.970 198 Y HN 0.247 nan 8.280 nan 0.000 0.511 199 L N -0.210 121.063 121.223 0.083 0.000 2.072 199 L HA -0.165 4.178 4.340 0.006 0.000 0.205 199 L C 2.367 179.194 176.870 -0.073 0.000 1.079 199 L CA 1.591 56.429 54.840 -0.003 0.000 0.752 199 L CB -0.568 41.551 42.059 0.100 0.000 0.906 199 L HN 0.265 nan 8.230 nan 0.000 0.436 200 E N -0.072 120.106 120.200 -0.036 0.000 2.153 200 E HA -0.218 4.135 4.350 0.006 0.000 0.194 200 E C 1.588 178.143 176.600 -0.074 0.000 0.988 200 E CA 0.659 57.036 56.400 -0.039 0.000 0.811 200 E CB -0.199 29.491 29.700 -0.015 0.000 0.746 200 E HN 0.403 nan 8.360 nan 0.000 0.466 201 N N 0.585 119.215 118.700 -0.116 0.000 2.609 201 N HA -0.099 4.645 4.740 0.006 0.000 0.190 201 N C 0.889 176.294 175.510 -0.176 0.000 1.157 201 N CA 0.634 53.601 53.050 -0.139 0.000 0.918 201 N CB 0.293 38.680 38.487 -0.168 0.000 0.978 201 N HN 0.205 nan 8.380 nan 0.000 0.448 202 Q N -1.028 118.659 119.800 -0.187 0.000 2.194 202 Q HA 0.180 4.524 4.340 0.006 0.000 0.214 202 Q C 0.651 176.594 176.000 -0.095 0.000 0.838 202 Q CA 0.032 55.735 55.803 -0.168 0.000 0.972 202 Q CB 0.827 29.435 28.738 -0.217 0.000 1.131 202 Q HN 0.326 nan 8.270 nan 0.000 0.498 203 G N 0.830 109.586 108.800 -0.073 0.000 2.137 203 G HA2 -0.229 3.735 3.960 0.006 0.000 0.237 203 G HA3 -0.229 3.735 3.960 0.006 0.000 0.237 203 G C -0.017 174.863 174.900 -0.033 0.000 1.002 203 G CA 0.288 45.361 45.100 -0.045 0.000 0.702 203 G HN 0.185 nan 8.290 nan 0.000 0.515 204 V N 0.317 120.211 119.914 -0.034 0.000 2.417 204 V HA 0.526 4.650 4.120 0.006 0.000 0.291 204 V C 0.376 176.472 176.094 0.002 0.000 1.024 204 V CA -0.819 61.473 62.300 -0.013 0.000 0.861 204 V CB 1.911 33.728 31.823 -0.010 0.000 0.985 204 V HN 0.390 nan 8.190 nan 0.000 0.436 205 E N 3.579 123.786 120.200 0.012 0.000 2.130 205 E HA 0.354 4.707 4.350 0.006 0.000 0.284 205 E C -0.990 175.633 176.600 0.038 0.000 1.018 205 E CA -0.506 55.906 56.400 0.021 0.000 0.817 205 E CB 1.542 31.252 29.700 0.018 0.000 1.078 205 E HN 0.539 nan 8.360 nan 0.000 0.396 206 V N 6.538 126.480 119.914 0.046 0.000 2.313 206 V HA 0.221 4.344 4.120 0.006 0.000 0.252 206 V C 0.048 176.179 176.094 0.061 0.000 1.112 206 V CA 0.208 62.547 62.300 0.064 0.000 0.984 206 V CB -0.222 31.640 31.823 0.064 0.000 1.157 206 V HN 0.584 nan 8.190 nan 0.000 0.493 207 K N 2.656 123.096 120.400 0.067 0.000 2.543 207 K HA 0.574 4.897 4.320 0.006 0.000 0.255 207 K C -0.047 176.595 176.600 0.071 0.000 0.934 207 K CA -0.622 55.702 56.287 0.062 0.000 0.810 207 K CB 2.599 35.127 32.500 0.047 0.000 1.315 207 K HN 0.673 nan 8.250 nan 0.000 0.433 208 G N 1.026 109.869 108.800 0.073 0.000 2.389 208 G HA2 0.325 4.289 3.960 0.006 0.000 0.317 208 G HA3 0.325 4.289 3.960 0.006 0.000 0.317 208 G C 0.167 175.103 174.900 0.060 0.000 1.137 208 G CA -0.398 44.748 45.100 0.076 0.000 0.870 208 G HN 0.569 nan 8.290 nan 0.000 0.496 212 T N 2.758 117.359 114.554 0.078 0.000 2.886 212 T HA 0.899 5.253 4.350 0.006 0.000 0.292 212 T C -0.977 173.793 174.700 0.115 0.000 1.012 212 T CA -0.013 62.139 62.100 0.088 0.000 0.982 212 T CB 1.734 70.647 68.868 0.074 0.000 1.018 212 T HN 0.890 nan 8.240 nan 0.000 0.451 213 A N 3.720 126.624 122.820 0.139 0.000 2.340 213 A HA 0.700 5.024 4.320 0.006 0.000 0.297 213 A C -0.637 177.043 177.584 0.161 0.000 1.195 213 A CA -0.691 51.476 52.037 0.217 0.000 0.769 213 A CB 0.308 19.505 19.000 0.328 0.000 1.163 213 A HN 0.680 nan 8.150 nan 0.000 0.472 214 I N 3.447 124.093 120.570 0.126 0.000 2.312 214 I HA 0.283 4.457 4.170 0.006 0.000 0.290 214 I C 0.894 177.016 176.117 0.008 0.000 1.008 214 I CA -0.090 61.241 61.300 0.051 0.000 1.226 214 I CB 0.791 38.815 38.000 0.038 0.000 1.371 214 I HN 0.698 nan 8.210 nan 0.000 0.468 215 T N 4.632 119.134 114.554 -0.086 0.000 2.897 215 T HA 0.601 4.954 4.350 0.006 0.000 0.294 215 T C 0.372 175.014 174.700 -0.097 0.000 1.004 215 T CA -0.562 61.427 62.100 -0.184 0.000 1.106 215 T CB 1.401 70.078 68.868 -0.317 0.000 0.949 215 T HN 0.458 nan 8.240 nan 0.000 0.520 216 L N 2.461 123.636 121.223 -0.080 0.000 3.209 216 L HA 0.485 4.829 4.340 0.006 0.000 0.279 216 L C 1.409 178.246 176.870 -0.056 0.000 1.301 216 L CA -0.531 54.277 54.840 -0.054 0.000 1.004 216 L CB -0.624 41.410 42.059 -0.041 0.000 1.402 216 L HN 1.249 nan 8.230 nan 0.000 0.577 217 G N 1.171 109.926 108.800 -0.076 0.000 2.601 217 G HA2 -0.274 3.690 3.960 0.006 0.000 0.252 217 G HA3 -0.274 3.690 3.960 0.006 0.000 0.252 217 G C -1.863 173.005 174.900 -0.055 0.000 1.294 217 G CA -0.195 44.867 45.100 -0.065 0.000 0.912 217 G HN 0.267 nan 8.290 nan 0.000 0.574 218 P HA -0.027 nan 4.420 nan 0.000 0.220 218 P C 1.796 179.085 177.300 -0.020 0.000 1.144 218 P CA 1.791 64.876 63.100 -0.025 0.000 0.800 218 P CB -0.079 31.610 31.700 -0.018 0.000 0.772 219 K N -1.117 119.267 120.400 -0.027 0.000 2.009 219 K HA 0.106 4.429 4.320 0.006 0.000 0.210 219 K C 1.418 177.996 176.600 -0.037 0.000 1.049 219 K CA 1.415 57.682 56.287 -0.033 0.000 0.929 219 K CB -0.546 31.932 32.500 -0.038 0.000 0.714 219 K HN 0.262 nan 8.250 nan 0.000 0.440 220 G N -0.590 108.198 108.800 -0.020 0.000 2.351 220 G HA2 0.253 4.217 3.960 0.006 0.000 0.279 220 G HA3 0.253 4.217 3.960 0.006 0.000 0.279 220 G C -1.385 173.572 174.900 0.095 0.000 1.297 220 G CA -0.700 44.421 45.100 0.035 0.000 0.886 220 G HN 0.176 nan 8.290 nan 0.000 0.493 221 F N -1.322 118.536 119.950 -0.155 0.000 2.782 221 F HA 0.971 5.502 4.527 0.006 0.000 0.366 221 F C -0.031 175.735 175.800 -0.057 0.000 1.171 221 F CA -1.391 56.513 58.000 -0.160 0.000 1.064 221 F CB 1.998 40.868 39.000 -0.215 0.000 1.449 221 F HN 0.658 nan 8.300 nan 0.000 0.520 222 R N 1.111 121.692 120.500 0.135 0.000 2.566 222 R HA 0.585 4.928 4.340 0.006 0.000 0.271 222 R C -2.441 173.946 176.300 0.145 0.000 1.071 222 R CA -0.602 55.517 56.100 0.032 0.000 0.915 222 R CB 2.064 32.367 30.300 0.006 0.000 1.228 222 R HN 0.892 nan 8.270 nan 0.000 0.449 223 L N 5.399 126.684 121.223 0.104 0.000 2.334 223 L HA 0.608 4.952 4.340 0.006 0.000 0.276 223 L C -0.363 176.551 176.870 0.075 0.000 1.014 223 L CA -1.023 53.896 54.840 0.132 0.000 0.815 223 L CB 2.058 44.206 42.059 0.149 0.000 1.268 223 L HN 0.538 nan 8.230 nan 0.000 0.428 224 I N 3.116 123.731 120.570 0.075 0.000 2.439 224 I HA 0.335 4.509 4.170 0.006 0.000 0.283 224 I C -0.472 175.676 176.117 0.050 0.000 1.023 224 I CA -0.443 60.888 61.300 0.052 0.000 1.100 224 I CB 1.887 39.916 38.000 0.049 0.000 1.238 224 I HN 0.502 nan 8.210 nan 0.000 0.445 225 K N 6.410 126.834 120.400 0.040 0.000 2.450 225 K HA 0.451 4.775 4.320 0.006 0.000 0.257 225 K C 0.256 176.873 176.600 0.028 0.000 0.953 225 K CA -0.226 56.083 56.287 0.036 0.000 0.844 225 K CB 0.977 33.498 32.500 0.034 0.000 1.103 225 K HN 0.761 nan 8.250 nan 0.000 0.429 226 N N 1.410 120.126 118.700 0.027 0.000 2.057 226 N HA -0.329 4.414 4.740 0.006 0.000 0.158 226 N C 0.395 175.917 175.510 0.020 0.000 0.489 226 N CA 1.784 54.847 53.050 0.022 0.000 1.377 226 N CB -0.670 37.828 38.487 0.019 0.000 1.348 226 N HN 0.626 nan 8.380 nan 0.000 0.413 227 E N 0.743 120.952 120.200 0.016 0.000 2.473 227 E HA 0.129 4.483 4.350 0.006 0.000 0.204 227 E C -0.538 176.070 176.600 0.013 0.000 0.994 227 E CA 0.363 56.771 56.400 0.014 0.000 0.945 227 E CB 0.394 30.100 29.700 0.010 0.000 0.990 227 E HN 0.392 nan 8.360 nan 0.000 0.493 228 T N 1.100 115.663 114.554 0.015 0.000 2.799 228 T HA 0.242 4.596 4.350 0.006 0.000 0.296 228 T C -0.015 174.694 174.700 0.015 0.000 0.947 228 T CA 0.007 62.115 62.100 0.013 0.000 1.141 228 T CB 1.478 70.355 68.868 0.015 0.000 0.891 228 T HN -0.238 nan 8.240 nan 0.000 0.533 229 V N 4.703 124.622 119.914 0.008 0.000 2.487 229 V HA 0.494 4.618 4.120 0.006 0.000 0.298 229 V C -0.277 175.813 176.094 -0.006 0.000 1.028 229 V CA -0.733 61.571 62.300 0.006 0.000 0.860 229 V CB 1.943 33.768 31.823 0.003 0.000 0.991 229 V HN 0.672 nan 8.190 nan 0.000 0.427 230 V N 3.634 123.541 119.914 -0.011 0.000 2.483 230 V HA 0.453 4.576 4.120 0.006 0.000 0.297 230 V C -0.828 175.217 176.094 -0.081 0.000 1.027 230 V CA -0.676 61.601 62.300 -0.038 0.000 0.855 230 V CB 2.063 33.868 31.823 -0.029 0.000 0.995 230 V HN 0.826 nan 8.190 nan 0.000 0.424 231 D N 2.969 123.305 120.400 -0.107 0.000 2.256 231 D HA 0.533 5.176 4.640 0.006 0.000 0.250 231 D C -0.487 175.656 176.300 -0.262 0.000 1.093 231 D CA 0.082 53.983 54.000 -0.165 0.000 0.882 231 D CB 2.066 42.793 40.800 -0.122 0.000 1.185 231 D HN 0.269 nan 8.370 nan 0.000 0.437 232 V N 5.024 124.663 119.914 -0.458 0.000 2.357 232 V HA 0.297 4.421 4.120 0.006 0.000 0.281 232 V C -2.141 173.606 176.094 -0.578 0.000 1.015 232 V CA -1.514 60.408 62.300 -0.629 0.000 0.827 232 V CB 1.454 32.583 31.823 -1.157 0.000 1.018 232 V HN 0.461 nan 8.190 nan 0.000 0.432 233 P HA 0.153 nan 4.420 nan 0.000 0.269 233 P C -0.042 177.089 177.300 -0.281 0.000 1.209 233 P CA 0.103 63.054 63.100 -0.248 0.000 0.776 233 P CB 0.833 32.432 31.700 -0.168 0.000 0.876 234 S N 1.806 117.413 115.700 -0.156 0.000 2.565 234 S HA 0.192 4.665 4.470 0.006 0.000 0.276 234 S C 0.138 174.676 174.600 -0.104 0.000 1.326 234 S CA -0.153 57.987 58.200 -0.101 0.000 1.045 234 S CB -0.265 62.935 63.200 0.001 0.000 0.918 234 S HN 0.256 nan 8.310 nan 0.000 0.505 235 Y N 1.746 122.074 120.300 0.046 0.000 2.385 235 Y HA 0.106 4.660 4.550 0.006 0.000 0.346 235 Y C 1.238 177.146 175.900 0.013 0.000 1.270 235 Y CA -0.363 57.751 58.100 0.022 0.000 1.472 235 Y CB 0.332 38.797 38.460 0.009 0.000 1.354 235 Y HN 0.495 nan 8.280 nan 0.000 0.611 236 N N 0.958 119.780 118.700 0.204 0.000 2.488 236 N HA 0.443 5.186 4.740 0.006 0.000 0.274 236 N C -1.004 174.557 175.510 0.086 0.000 1.111 236 N CA -0.144 52.970 53.050 0.108 0.000 0.974 236 N CB 1.188 39.724 38.487 0.082 0.000 1.089 236 N HN 0.440 nan 8.380 nan 0.000 0.465 237 V N -0.471 119.478 119.914 0.059 0.000 3.147 237 V HA 0.504 4.627 4.120 0.006 0.000 0.299 237 V C -0.898 175.213 176.094 0.028 0.000 1.302 237 V CA -1.236 61.088 62.300 0.041 0.000 1.015 237 V CB 2.078 33.923 31.823 0.037 0.000 1.086 237 V HN 0.396 nan 8.190 nan 0.000 0.437 238 N N 2.376 121.089 118.700 0.021 0.000 3.105 238 N HA 0.528 5.271 4.740 0.006 0.000 0.256 238 N C -2.850 172.666 175.510 0.010 0.000 1.174 238 N CA -1.293 51.766 53.050 0.015 0.000 1.030 238 N CB 0.362 38.857 38.487 0.014 0.000 1.305 238 N HN 0.621 nan 8.380 nan 0.000 0.509 239 P HA -0.147 nan 4.420 nan 0.000 0.257 239 P C 0.467 177.766 177.300 -0.001 0.000 1.153 239 P CA 0.096 63.198 63.100 0.002 0.000 0.762 239 P CB 0.567 32.267 31.700 0.000 0.000 0.743 240 L N 3.083 124.304 121.223 -0.003 0.000 2.200 240 L HA 0.340 4.683 4.340 0.006 0.000 0.200 240 L C 0.124 176.988 176.870 -0.011 0.000 1.072 240 L CA 1.662 56.499 54.840 -0.006 0.000 0.787 240 L CB -0.031 42.025 42.059 -0.005 0.000 0.957 240 L HN 0.275 nan 8.230 nan 0.000 0.459 241 D N -1.700 118.692 120.400 -0.014 0.000 2.688 241 D HA 0.181 4.825 4.640 0.006 0.000 0.210 241 D C 0.015 176.302 176.300 -0.021 0.000 1.333 241 D CA 0.494 54.482 54.000 -0.020 0.000 0.920 241 D CB 1.277 42.059 40.800 -0.029 0.000 1.554 241 D HN 0.160 nan 8.370 nan 0.000 0.579 242 T N -0.161 114.380 114.554 -0.021 0.000 3.163 242 T HA 0.086 4.440 4.350 0.006 0.000 0.252 242 T C 1.452 176.136 174.700 -0.028 0.000 1.056 242 T CA 0.347 62.433 62.100 -0.024 0.000 0.947 242 T CB -0.045 68.808 68.868 -0.025 0.000 1.016 242 T HN 0.260 nan 8.240 nan 0.000 0.554 243 T N 2.083 116.619 114.554 -0.029 0.000 2.653 243 T HA -0.069 4.284 4.350 0.006 0.000 0.268 243 T C 2.074 176.757 174.700 -0.028 0.000 1.035 243 T CA 1.862 63.942 62.100 -0.033 0.000 1.154 243 T CB -0.839 68.002 68.868 -0.045 0.000 0.862 243 T HN 0.635 nan 8.240 nan 0.000 0.441 244 G N 0.052 108.841 108.800 -0.018 0.000 2.985 244 G HA2 0.331 4.295 3.960 0.006 0.000 0.209 244 G HA3 0.331 4.295 3.960 0.006 0.000 0.209 244 G C 1.602 176.499 174.900 -0.006 0.000 1.165 244 G CA 0.655 45.756 45.100 0.002 0.000 0.776 244 G HN 0.546 nan 8.290 nan 0.000 0.541 245 A N 1.174 123.982 122.820 -0.020 0.000 1.892 245 A HA 0.021 4.345 4.320 0.006 0.000 0.218 245 A C 2.653 180.230 177.584 -0.011 0.000 1.188 245 A CA 2.241 54.264 52.037 -0.024 0.000 0.631 245 A CB -1.006 17.968 19.000 -0.043 0.000 0.822 245 A HN 0.481 nan 8.150 nan 0.000 0.447 246 G N -0.381 108.401 108.800 -0.030 0.000 2.446 246 G HA2 -0.255 3.708 3.960 0.006 0.000 0.217 246 G HA3 -0.255 3.708 3.960 0.006 0.000 0.217 246 G C 1.157 176.077 174.900 0.033 0.000 1.168 246 G CA 1.221 46.309 45.100 -0.020 0.000 0.771 246 G HN 0.515 nan 8.290 nan 0.000 0.551 247 D N 0.877 121.277 120.400 0.000 0.000 2.224 247 D HA 0.059 4.703 4.640 0.006 0.000 0.205 247 D C 2.765 179.050 176.300 -0.026 0.000 0.965 247 D CA 0.926 54.917 54.000 -0.014 0.000 0.852 247 D CB -0.213 40.576 40.800 -0.018 0.000 0.947 247 D HN 0.322 nan 8.370 nan 0.000 0.494 248 A N 1.157 123.967 122.820 -0.016 0.000 1.873 248 A HA -0.091 4.233 4.320 0.006 0.000 0.215 248 A C 1.199 178.737 177.584 -0.076 0.000 1.186 248 A CA 0.347 52.353 52.037 -0.052 0.000 0.616 248 A CB -0.778 18.196 19.000 -0.044 0.000 0.823 248 A HN 0.196 nan 8.150 nan 0.000 0.442 252 A N 0.115 122.826 122.820 -0.181 0.000 1.883 252 A HA 0.039 4.362 4.320 0.006 0.000 0.217 252 A C 2.031 179.593 177.584 -0.038 0.000 1.186 252 A CA 2.025 53.986 52.037 -0.127 0.000 0.624 252 A CB -0.694 18.031 19.000 -0.459 0.000 0.822 252 A HN 1.203 nan 8.150 nan 0.000 0.444 253 L N -0.259 120.783 121.223 -0.301 0.000 2.042 253 L HA -0.138 4.205 4.340 0.006 0.000 0.210 253 L C 2.259 179.066 176.870 -0.105 0.000 1.076 253 L CA 1.758 56.436 54.840 -0.271 0.000 0.749 253 L CB -0.369 41.403 42.059 -0.478 0.000 0.893 253 L HN 0.426 nan 8.230 nan 0.000 0.432 254 L N -2.307 118.863 121.223 -0.089 0.000 2.240 254 L HA -0.109 4.235 4.340 0.006 0.000 0.211 254 L C 2.303 179.160 176.870 -0.022 0.000 1.106 254 L CA 0.348 55.161 54.840 -0.044 0.000 0.793 254 L CB -0.451 41.583 42.059 -0.041 0.000 0.927 254 L HN 0.082 nan 8.230 nan 0.000 0.446 255 V N 0.117 120.034 119.914 0.005 0.000 2.407 255 V HA -0.104 4.020 4.120 0.006 0.000 0.245 255 V C 2.606 178.667 176.094 -0.055 0.000 1.041 255 V CA 1.836 64.142 62.300 0.010 0.000 1.040 255 V CB -0.853 31.030 31.823 0.100 0.000 0.671 255 V HN 0.518 nan 8.190 nan 0.000 0.455 256 G N 0.048 108.834 108.800 -0.023 0.000 2.421 256 G HA2 -0.221 3.743 3.960 0.006 0.000 0.216 256 G HA3 -0.221 3.743 3.960 0.006 0.000 0.216 256 G C 1.572 176.417 174.900 -0.092 0.000 1.171 256 G CA 1.039 46.057 45.100 -0.136 0.000 0.775 256 G HN 0.469 nan 8.290 nan 0.000 0.543 257 I N -0.022 120.523 120.570 -0.043 0.000 2.226 257 I HA -0.131 4.042 4.170 0.006 0.000 0.245 257 I C 2.602 178.697 176.117 -0.037 0.000 1.100 257 I CA 0.573 61.855 61.300 -0.030 0.000 1.374 257 I CB -0.221 37.771 38.000 -0.014 0.000 1.057 257 I HN 0.156 nan 8.210 nan 0.000 0.413 258 L N 0.856 122.054 121.223 -0.041 0.000 2.046 258 L HA -0.192 4.151 4.340 0.006 0.000 0.208 258 L C 2.390 179.227 176.870 -0.054 0.000 1.077 258 L CA 1.947 56.764 54.840 -0.038 0.000 0.747 258 L CB -0.555 41.483 42.059 -0.035 0.000 0.896 258 L HN 0.037 nan 8.230 nan 0.000 0.432 259 K N -0.316 120.033 120.400 -0.086 0.000 2.116 259 K HA 0.138 4.462 4.320 0.006 0.000 0.203 259 K C 0.644 177.189 176.600 -0.091 0.000 1.052 259 K CA 0.519 56.745 56.287 -0.102 0.000 0.952 259 K CB -0.318 32.084 32.500 -0.163 0.000 0.729 259 K HN 0.277 nan 8.250 nan 0.000 0.446 260 L N 2.890 124.057 121.223 -0.093 0.000 2.268 260 L HA 0.176 4.519 4.340 0.006 0.000 0.289 260 L C 0.014 176.860 176.870 -0.040 0.000 1.064 260 L CA -0.343 54.456 54.840 -0.069 0.000 0.824 260 L CB 0.488 42.503 42.059 -0.073 0.000 1.202 260 L HN -0.156 nan 8.230 nan 0.000 0.433 261 K N 3.525 123.906 120.400 -0.032 0.000 2.402 261 K HA 0.384 4.708 4.320 0.006 0.000 0.285 261 K C 0.534 177.126 176.600 -0.013 0.000 1.054 261 K CA 0.094 56.370 56.287 -0.020 0.000 1.001 261 K CB 0.609 33.099 32.500 -0.017 0.000 0.946 261 K HN 0.830 nan 8.250 nan 0.000 0.473 262 G N 2.767 111.563 108.800 -0.007 0.000 3.409 262 G HA2 -0.202 3.762 3.960 0.006 0.000 0.686 262 G HA3 -0.202 3.762 3.960 0.006 0.000 0.686 262 G C -0.285 174.615 174.900 0.001 0.000 1.017 262 G CA -1.050 44.050 45.100 -0.001 0.000 0.854 262 G HN 0.603 nan 8.290 nan 0.000 0.508 263 L N 2.318 123.546 121.223 0.008 0.000 2.752 263 L HA 0.049 4.392 4.340 0.006 0.000 0.251 263 L C 0.978 177.860 176.870 0.021 0.000 1.436 263 L CA -0.129 54.720 54.840 0.015 0.000 1.181 263 L CB -0.083 41.990 42.059 0.022 0.000 1.414 263 L HN 0.600 nan 8.230 nan 0.000 0.448 264 D N 1.755 122.165 120.400 0.017 0.000 2.441 264 D HA -0.024 4.620 4.640 0.006 0.000 0.243 264 D C 1.296 177.619 176.300 0.039 0.000 1.257 264 D CA 0.055 54.069 54.000 0.023 0.000 1.027 264 D CB 0.615 41.425 40.800 0.017 0.000 1.084 264 D HN 0.386 nan 8.370 nan 0.000 0.514 265 L N 2.864 124.113 121.223 0.044 0.000 2.263 265 L HA -0.215 4.129 4.340 0.006 0.000 0.216 265 L C 2.111 179.023 176.870 0.070 0.000 1.111 265 L CA 0.401 55.279 54.840 0.062 0.000 0.773 265 L CB -0.287 41.803 42.059 0.053 0.000 0.906 265 L HN 0.398 nan 8.230 nan 0.000 0.439 266 L N -0.206 121.049 121.223 0.054 0.000 2.044 266 L HA -0.140 4.204 4.340 0.006 0.000 0.205 266 L C 2.489 179.412 176.870 0.088 0.000 1.075 266 L CA 1.730 56.605 54.840 0.058 0.000 0.747 266 L CB -0.371 41.714 42.059 0.042 0.000 0.903 266 L HN 0.056 nan 8.230 nan 0.000 0.435 267 K N -0.858 119.589 120.400 0.077 0.000 1.973 267 K HA -0.175 4.149 4.320 0.006 0.000 0.210 267 K C 2.024 178.705 176.600 0.134 0.000 1.045 267 K CA 1.609 57.949 56.287 0.087 0.000 0.937 267 K CB -0.668 31.855 32.500 0.038 0.000 0.721 267 K HN 0.174 nan 8.250 nan 0.000 0.438 268 L N 1.253 122.541 121.223 0.108 0.000 2.013 268 L HA -0.167 4.176 4.340 0.006 0.000 0.212 268 L C 2.201 179.208 176.870 0.230 0.000 1.073 268 L CA 2.247 57.173 54.840 0.143 0.000 0.753 268 L CB -1.081 41.032 42.059 0.089 0.000 0.890 268 L HN 0.310 nan 8.230 nan 0.000 0.432 269 G N -1.121 107.817 108.800 0.229 0.000 2.440 269 G HA2 -0.292 3.672 3.960 0.006 0.000 0.218 269 G HA3 -0.292 3.672 3.960 0.006 0.000 0.218 269 G C 1.693 176.828 174.900 0.391 0.000 1.154 269 G CA 1.003 46.310 45.100 0.346 0.000 0.767 269 G HN 0.440 nan 8.290 nan 0.000 0.552 270 K N -0.790 119.779 120.400 0.282 0.000 2.155 270 K HA 0.053 4.377 4.320 0.006 0.000 0.203 270 K C 2.109 178.930 176.600 0.369 0.000 1.052 270 K CA 0.710 57.191 56.287 0.324 0.000 0.948 270 K CB -0.234 32.434 32.500 0.280 0.000 0.728 270 K HN 0.300 nan 8.250 nan 0.000 0.448 271 F N 1.860 121.898 119.950 0.147 0.000 2.084 271 F HA -0.161 4.370 4.527 0.006 0.000 0.296 271 F C 2.225 178.045 175.800 0.034 0.000 1.111 271 F CA 1.409 59.451 58.000 0.071 0.000 1.224 271 F CB -0.606 38.403 39.000 0.014 0.000 0.991 271 F HN -0.033 nan 8.300 nan 0.000 0.471 272 A N 0.214 123.008 122.820 -0.043 0.000 1.908 272 A HA -0.274 4.050 4.320 0.006 0.000 0.218 272 A C 2.123 179.581 177.584 -0.210 0.000 1.181 272 A CA 1.977 53.804 52.037 -0.351 0.000 0.627 272 A CB -1.242 17.394 19.000 -0.606 0.000 0.818 272 A HN 0.547 nan 8.150 nan 0.000 0.445 273 N N -0.027 118.769 118.700 0.160 0.000 2.069 273 N HA -0.158 4.585 4.740 0.006 0.000 0.191 273 N C 1.591 177.251 175.510 0.250 0.000 1.031 273 N CA 1.797 55.050 53.050 0.338 0.000 0.852 273 N CB -0.523 38.189 38.487 0.375 0.000 1.018 273 N HN 0.336 nan 8.380 nan 0.000 0.423 274 L N 0.413 121.788 121.223 0.254 0.000 1.989 274 L HA -0.095 4.248 4.340 0.006 0.000 0.211 274 L C 2.232 178.990 176.870 -0.187 0.000 1.071 274 L CA 1.503 56.355 54.840 0.020 0.000 0.749 274 L CB -0.876 41.099 42.059 -0.140 0.000 0.890 274 L HN 0.052 nan 8.230 nan 0.000 0.431 275 V N 0.133 119.842 119.914 -0.341 0.000 2.295 275 V HA -0.285 3.838 4.120 0.006 0.000 0.246 275 V C 2.794 178.774 176.094 -0.190 0.000 1.049 275 V CA 1.680 63.769 62.300 -0.352 0.000 1.024 275 V CB -1.562 29.928 31.823 -0.554 0.000 0.648 275 V HN 0.620 nan 8.190 nan 0.000 0.447 276 A N 0.097 122.837 122.820 -0.133 0.000 1.877 276 A HA -0.117 4.206 4.320 0.006 0.000 0.216 276 A C 2.446 180.015 177.584 -0.026 0.000 1.186 276 A CA 2.235 54.247 52.037 -0.043 0.000 0.620 276 A CB -0.891 18.128 19.000 0.032 0.000 0.822 276 A HN 0.569 nan 8.150 nan 0.000 0.443 277 A N -0.107 122.718 122.820 0.008 0.000 1.858 277 A HA -0.080 4.243 4.320 0.006 0.000 0.216 277 A C 2.165 179.740 177.584 -0.014 0.000 1.190 277 A CA 1.572 53.627 52.037 0.031 0.000 0.617 277 A CB -0.749 18.325 19.000 0.124 0.000 0.827 277 A HN 0.479 nan 8.150 nan 0.000 0.443 278 L N 0.701 121.886 121.223 -0.063 0.000 2.127 278 L HA -0.203 4.140 4.340 0.006 0.000 0.211 278 L C 2.944 179.785 176.870 -0.047 0.000 1.089 278 L CA 1.607 56.401 54.840 -0.076 0.000 0.757 278 L CB -0.684 41.291 42.059 -0.140 0.000 0.899 278 L HN 0.656 nan 8.230 nan 0.000 0.434 279 S N -0.869 114.800 115.700 -0.052 0.000 2.442 279 S HA -0.182 4.292 4.470 0.006 0.000 0.236 279 S C 1.916 176.503 174.600 -0.021 0.000 1.007 279 S CA 1.415 59.594 58.200 -0.035 0.000 0.965 279 S CB -0.954 62.222 63.200 -0.039 0.000 0.773 279 S HN 0.599 nan 8.310 nan 0.000 0.504 280 T N -1.380 113.163 114.554 -0.019 0.000 3.155 280 T HA 0.090 4.443 4.350 0.006 0.000 0.264 280 T C 1.484 176.179 174.700 -0.009 0.000 1.160 280 T CA 0.382 62.474 62.100 -0.013 0.000 1.075 280 T CB -0.286 68.577 68.868 -0.008 0.000 0.921 280 T HN 0.314 nan 8.240 nan 0.000 0.533 281 Q N 0.097 119.892 119.800 -0.008 0.000 2.396 281 Q HA 0.326 4.669 4.340 0.006 0.000 0.209 281 Q C 0.193 176.191 176.000 -0.003 0.000 0.906 281 Q CA 0.589 56.390 55.803 -0.003 0.000 0.927 281 Q CB 0.318 29.057 28.738 0.002 0.000 1.069 281 Q HN 0.472 nan 8.270 nan 0.000 0.523 282 K N 0.517 120.913 120.400 -0.006 0.000 2.118 282 K HA 0.367 4.690 4.320 0.006 0.000 0.254 282 K C -0.223 176.366 176.600 -0.019 0.000 0.961 282 K CA -0.331 55.952 56.287 -0.006 0.000 0.876 282 K CB 1.544 34.047 32.500 0.004 0.000 1.077 282 K HN -0.104 nan 8.250 nan 0.000 0.440 283 R N 0.612 121.093 120.500 -0.031 0.000 2.500 283 R HA 0.669 5.013 4.340 0.006 0.000 0.277 283 R C -0.014 176.226 176.300 -0.100 0.000 1.026 283 R CA -0.208 55.855 56.100 -0.061 0.000 1.058 283 R CB 1.255 31.514 30.300 -0.069 0.000 1.078 283 R HN 0.811 nan 8.270 nan 0.000 0.509 284 G N 0.086 108.801 108.800 -0.142 0.000 2.710 284 G HA2 -0.155 3.808 3.960 0.006 0.000 0.668 284 G HA3 -0.155 3.808 3.960 0.006 0.000 0.668 284 G C 0.343 175.171 174.900 -0.120 0.000 1.320 284 G CA -0.304 44.667 45.100 -0.215 0.000 0.860 284 G HN 0.647 nan 8.290 nan 0.000 0.538 285 A N -1.147 121.579 122.820 -0.158 0.000 2.066 285 A HA 0.239 4.563 4.320 0.006 0.000 0.218 285 A C 0.831 178.544 177.584 0.216 0.000 1.157 285 A CA 1.815 53.835 52.037 -0.028 0.000 0.670 285 A CB -0.175 18.771 19.000 -0.089 0.000 0.804 285 A HN 0.972 nan 8.150 nan 0.000 0.453 286 W N 0.742 121.991 121.300 -0.085 0.000 2.101 286 W HA 0.446 5.109 4.660 0.004 0.000 0.301 286 W C 0.770 177.249 176.519 -0.067 0.000 0.846 286 W CA -0.650 56.653 57.345 -0.071 0.000 1.823 286 W CB -0.473 28.949 29.460 -0.063 0.000 2.007 286 W HN 0.359 nan 8.180 nan 0.000 0.373 287 S N -1.458 114.316 115.700 0.124 0.000 2.557 287 S HA 0.080 4.554 4.470 0.006 0.000 0.223 287 S C 0.609 175.218 174.600 0.015 0.000 0.969 287 S CA -0.173 58.056 58.200 0.049 0.000 0.927 287 S CB -0.168 63.041 63.200 0.014 0.000 0.806 287 S HN 0.029 nan 8.310 nan 0.000 0.489 288 T N 6.279 120.836 114.554 0.005 0.000 2.902 288 T HA 0.238 4.592 4.350 0.006 0.000 0.301 288 T C -2.331 172.349 174.700 -0.032 0.000 1.012 288 T CA -0.639 61.437 62.100 -0.039 0.000 1.151 288 T CB 0.574 69.401 68.868 -0.069 0.000 0.946 288 T HN 0.346 nan 8.240 nan 0.000 0.542 289 P HA 0.200 nan 4.420 nan 0.000 0.274 289 P C -0.176 177.115 177.300 -0.016 0.000 1.231 289 P CA -0.538 62.546 63.100 -0.026 0.000 0.790 289 P CB 0.899 32.574 31.700 -0.042 0.000 0.951 290 R N 1.223 121.726 120.500 0.005 0.000 2.582 290 R HA 0.116 4.459 4.340 0.006 0.000 0.271 290 R C 1.802 178.122 176.300 0.033 0.000 1.078 290 R CA -0.434 55.673 56.100 0.012 0.000 1.127 290 R CB 0.463 30.772 30.300 0.015 0.000 1.038 290 R HN 0.515 nan 8.270 nan 0.000 0.500 291 K N 1.752 122.175 120.400 0.038 0.000 2.074 291 K HA -0.231 4.093 4.320 0.006 0.000 0.209 291 K C 1.023 177.660 176.600 0.062 0.000 1.048 291 K CA 2.458 58.783 56.287 0.063 0.000 0.926 291 K CB -0.148 32.382 32.500 0.050 0.000 0.713 291 K HN 0.727 nan 8.250 nan 0.000 0.444 292 D N -0.336 120.089 120.400 0.042 0.000 2.311 292 D HA -0.180 4.463 4.640 0.006 0.000 0.212 292 D C 0.935 177.262 176.300 0.046 0.000 0.972 292 D CA 1.314 55.336 54.000 0.036 0.000 0.887 292 D CB 0.023 40.837 40.800 0.023 0.000 0.915 292 D HN 0.499 nan 8.370 nan 0.000 0.497 293 E N -0.470 119.769 120.200 0.065 0.000 2.389 293 E HA 0.175 4.529 4.350 0.006 0.000 0.199 293 E C 1.759 178.465 176.600 0.177 0.000 0.978 293 E CA -0.011 56.443 56.400 0.091 0.000 0.912 293 E CB 0.219 29.967 29.700 0.080 0.000 0.907 293 E HN 0.335 nan 8.360 nan 0.000 0.494 294 L N 0.689 122.017 121.223 0.176 0.000 2.446 294 L HA 0.068 4.411 4.340 0.006 0.000 0.219 294 L C 2.021 179.061 176.870 0.283 0.000 1.116 294 L CA 0.188 55.197 54.840 0.281 0.000 0.844 294 L CB -0.057 42.105 42.059 0.173 0.000 0.970 294 L HN 0.129 nan 8.230 nan 0.000 0.457 295 L N 0.395 121.707 121.223 0.147 0.000 2.131 295 L HA -0.220 4.123 4.340 0.006 0.000 0.210 295 L C 2.600 179.486 176.870 0.027 0.000 1.092 295 L CA 1.254 56.145 54.840 0.086 0.000 0.759 295 L CB -0.506 41.578 42.059 0.043 0.000 0.903 295 L HN 0.293 nan 8.230 nan 0.000 0.435 296 K N 0.040 120.403 120.400 -0.062 0.000 2.281 296 K HA -0.155 4.169 4.320 0.006 0.000 0.203 296 K C -0.157 176.232 176.600 -0.351 0.000 1.046 296 K CA 0.813 56.945 56.287 -0.258 0.000 0.938 296 K CB 0.033 32.271 32.500 -0.437 0.000 0.737 296 K HN 0.127 nan 8.250 nan 0.000 0.458 297 Y N 1.191 121.491 120.300 0.000 0.000 2.323 297 Y HA 0.118 4.671 4.550 0.006 0.000 0.331 297 Y C 1.067 176.979 175.900 0.020 0.000 1.092 297 Y CA -0.744 57.353 58.100 -0.005 0.000 1.150 297 Y CB 1.491 39.940 38.460 -0.018 0.000 1.200 297 Y HN -0.065 nan 8.280 nan 0.000 0.472 298 K N 0.032 120.526 120.400 0.156 0.000 2.211 298 K HA -0.119 4.205 4.320 0.006 0.000 0.203 298 K C 0.755 177.437 176.600 0.137 0.000 1.050 298 K CA 1.637 57.989 56.287 0.109 0.000 0.945 298 K CB 0.038 32.583 32.500 0.074 0.000 0.732 298 K HN 0.542 nan 8.250 nan 0.000 0.451 299 E N 1.747 122.053 120.200 0.177 0.000 2.051 299 E HA -0.141 4.213 4.350 0.006 0.000 0.192 299 E C 2.149 178.917 176.600 0.281 0.000 0.991 299 E CA 1.707 58.232 56.400 0.209 0.000 0.799 299 E CB -0.362 29.463 29.700 0.208 0.000 0.748 299 E HN 0.476 nan 8.360 nan 0.000 0.449 300 A N 0.942 123.957 122.820 0.325 0.000 1.897 300 A HA -0.116 4.207 4.320 0.006 0.000 0.215 300 A C 2.016 179.699 177.584 0.164 0.000 1.181 300 A CA 1.140 53.423 52.037 0.410 0.000 0.620 300 A CB -0.304 18.937 19.000 0.401 0.000 0.821 300 A HN 0.047 nan 8.150 nan 0.000 0.443 301 R N 0.004 120.581 120.500 0.129 0.000 2.133 301 R HA -0.172 4.172 4.340 0.006 0.000 0.247 301 R C 1.960 178.264 176.300 0.006 0.000 1.151 301 R CA 1.504 57.639 56.100 0.057 0.000 0.971 301 R CB -0.466 29.865 30.300 0.051 0.000 0.866 301 R HN 0.635 nan 8.270 nan 0.000 0.447 302 E N 0.276 120.481 120.200 0.008 0.000 2.023 302 E HA -0.176 4.177 4.350 0.006 0.000 0.196 302 E C 2.199 178.732 176.600 -0.113 0.000 1.003 302 E CA 1.645 58.026 56.400 -0.032 0.000 0.809 302 E CB -0.205 29.491 29.700 -0.007 0.000 0.755 302 E HN 0.156 nan 8.360 nan 0.000 0.449 303 V N 1.806 121.579 119.914 -0.236 0.000 2.283 303 V HA -0.130 3.994 4.120 0.006 0.000 0.243 303 V C 1.912 177.814 176.094 -0.321 0.000 1.039 303 V CA 0.897 62.939 62.300 -0.430 0.000 1.016 303 V CB -0.442 30.724 31.823 -1.095 0.000 0.650 303 V HN 0.097 nan 8.190 nan 0.000 0.449 304 L N 0.000 121.073 121.223 -0.250 0.000 2.949 304 L HA 0.000 4.344 4.340 0.006 0.000 0.249 304 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 304 L CB 0.000 42.075 42.059 0.027 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502