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 1kbw_1_B DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.584 176.600 -0.026 0.000 1.382 13 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 13 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 14 L N 1.559 122.770 121.223 -0.021 0.000 4.458 14 L HA -0.205 4.170 4.340 0.058 0.000 0.567 14 L C -1.814 175.053 176.870 -0.005 0.000 1.003 14 L CA 0.524 55.359 54.840 -0.008 0.000 0.599 14 L CB -0.267 41.777 42.059 -0.024 0.000 0.322 14 L HN 0.410 nan 8.230 nan 0.000 1.110 15 P HA 0.206 nan 4.420 nan 0.000 0.271 15 P C -0.656 176.651 177.300 0.012 0.000 1.218 15 P CA -0.392 62.724 63.100 0.026 0.000 0.780 15 P CB 0.909 32.662 31.700 0.087 0.000 0.901 16 V N 4.620 124.531 119.914 -0.005 0.000 2.394 16 V HA 0.390 4.545 4.120 0.058 0.000 0.282 16 V C 0.331 176.412 176.094 -0.021 0.000 1.031 16 V CA -0.209 62.077 62.300 -0.024 0.000 0.881 16 V CB 0.732 32.537 31.823 -0.030 0.000 0.982 16 V HN 0.378 nan 8.190 nan 0.000 0.451 17 I N 3.333 123.880 120.570 -0.038 0.000 2.545 17 I HA 0.417 4.622 4.170 0.058 0.000 0.292 17 I C -0.816 175.268 176.117 -0.054 0.000 1.040 17 I CA -0.705 60.571 61.300 -0.040 0.000 1.068 17 I CB 2.352 40.323 38.000 -0.047 0.000 1.251 17 I HN 0.456 nan 8.210 nan 0.000 0.424 18 D N 5.205 125.578 120.400 -0.044 0.000 2.295 18 D HA 0.393 5.068 4.640 0.058 0.000 0.248 18 D C 0.122 176.389 176.300 -0.054 0.000 1.154 18 D CA 0.061 54.034 54.000 -0.046 0.000 0.857 18 D CB 1.942 42.723 40.800 -0.032 0.000 1.117 18 D HN 0.591 nan 8.370 nan 0.000 0.468 19 A N 2.321 125.101 122.820 -0.066 0.000 2.386 19 A HA 0.340 4.695 4.320 0.058 0.000 0.246 19 A C -0.022 177.527 177.584 -0.059 0.000 1.089 19 A CA -0.348 51.645 52.037 -0.074 0.000 0.790 19 A CB 0.658 19.605 19.000 -0.090 0.000 1.042 19 A HN 0.384 nan 8.150 nan 0.000 0.497 20 V N 1.775 121.651 119.914 -0.064 0.000 2.350 20 V HA 0.480 4.635 4.120 0.058 0.000 0.285 20 V C 0.222 176.278 176.094 -0.064 0.000 1.014 20 V CA 0.007 62.276 62.300 -0.053 0.000 0.831 20 V CB 1.242 33.036 31.823 -0.048 0.000 1.000 20 V HN 1.082 nan 8.190 nan 0.000 0.433 21 T N 0.940 115.458 114.554 -0.059 0.000 2.797 21 T HA 0.696 5.081 4.350 0.058 0.000 0.279 21 T C -0.063 174.593 174.700 -0.073 0.000 0.991 21 T CA -0.587 61.470 62.100 -0.072 0.000 0.979 21 T CB 1.591 70.421 68.868 -0.063 0.000 0.943 21 T HN 0.681 nan 8.240 nan 0.000 0.444 22 T N 0.528 115.045 114.554 -0.062 0.000 2.925 22 T HA 0.474 4.859 4.350 0.058 0.000 0.285 22 T C -0.175 174.537 174.700 0.020 0.000 1.021 22 T CA -0.904 61.191 62.100 -0.009 0.000 1.042 22 T CB 0.850 69.741 68.868 0.038 0.000 1.037 22 T HN 0.686 nan 8.240 nan 0.000 0.481 23 H N 0.317 119.481 119.070 0.156 0.000 2.547 23 H HA 0.567 5.158 4.556 0.058 0.000 0.362 23 H C 0.493 175.960 175.328 0.230 0.000 1.181 23 H CA -0.119 56.038 56.048 0.180 0.000 1.376 23 H CB 1.228 31.057 29.762 0.112 0.000 1.488 23 H HN 0.978 nan 8.280 nan 0.000 0.583 24 A N 2.557 125.579 122.820 0.337 0.000 2.354 24 A HA 0.470 4.825 4.320 0.058 0.000 0.269 24 A C -1.872 175.802 177.584 0.151 0.000 1.109 24 A CA -0.645 51.503 52.037 0.185 0.000 0.800 24 A CB 0.277 19.118 19.000 -0.265 0.000 1.045 24 A HN 0.759 nan 8.150 nan 0.000 0.489 25 P HA -0.085 nan 4.420 nan 0.000 0.535 25 P C -0.420 177.115 177.300 0.392 0.000 0.638 25 P CA 0.095 63.366 63.100 0.285 0.000 2.509 25 P CB -0.910 30.933 31.700 0.239 0.000 1.141 26 E N 0.551 120.938 120.200 0.312 0.000 2.366 26 E HA 0.428 4.813 4.350 0.058 0.000 0.266 26 E C -0.276 176.435 176.600 0.184 0.000 1.051 26 E CA -0.449 56.085 56.400 0.224 0.000 0.884 26 E CB 1.232 31.028 29.700 0.160 0.000 1.006 26 E HN -0.171 nan 8.360 nan 0.000 0.417 27 V N 3.712 123.665 119.914 0.065 0.000 2.628 27 V HA 0.290 4.445 4.120 0.058 0.000 0.306 27 V C -2.178 173.869 176.094 -0.078 0.000 1.045 27 V CA -2.060 60.209 62.300 -0.050 0.000 0.905 27 V CB 1.603 33.404 31.823 -0.037 0.000 0.997 27 V HN 0.601 nan 8.190 nan 0.000 0.436 28 P HA 0.255 nan 4.420 nan 0.000 0.271 28 P C -2.655 174.587 177.300 -0.097 0.000 1.233 28 P CA -1.055 61.982 63.100 -0.105 0.000 0.789 28 P CB -0.193 31.428 31.700 -0.132 0.000 0.951 29 P HA 0.068 nan 4.420 nan 0.000 0.267 29 P C -0.550 176.703 177.300 -0.078 0.000 1.200 29 P CA 0.250 63.310 63.100 -0.066 0.000 0.772 29 P CB 0.193 31.860 31.700 -0.055 0.000 0.855 30 A N 3.837 126.618 122.820 -0.065 0.000 2.483 30 A HA 0.154 4.509 4.320 0.058 0.000 0.238 30 A C 0.414 177.955 177.584 -0.072 0.000 1.070 30 A CA -0.175 51.823 52.037 -0.065 0.000 0.770 30 A CB -0.407 18.566 19.000 -0.046 0.000 1.008 30 A HN 0.444 nan 8.150 nan 0.000 0.497 31 I N 1.749 122.269 120.570 -0.083 0.000 2.581 31 I HA 0.101 4.306 4.170 0.058 0.000 0.285 31 I C 1.046 177.109 176.117 -0.089 0.000 1.129 31 I CA 1.100 62.340 61.300 -0.099 0.000 1.397 31 I CB -0.538 37.393 38.000 -0.114 0.000 1.399 31 I HN 0.779 nan 8.210 nan 0.000 0.537 32 D N 7.841 128.188 120.400 -0.089 0.000 3.163 32 D HA 0.439 5.114 4.640 0.058 0.000 0.284 32 D C 0.480 176.729 176.300 -0.085 0.000 1.368 32 D CA -0.595 53.364 54.000 -0.068 0.000 0.895 32 D CB 0.175 40.949 40.800 -0.043 0.000 1.061 32 D HN 0.628 nan 8.370 nan 0.000 0.496 33 R N -0.275 120.134 120.500 -0.152 0.000 2.668 33 R HA 0.560 4.935 4.340 0.058 0.000 0.272 33 R C -1.558 174.594 176.300 -0.246 0.000 1.019 33 R CA -0.838 55.106 56.100 -0.259 0.000 0.894 33 R CB 1.460 31.395 30.300 -0.607 0.000 1.228 33 R HN 0.039 nan 8.270 nan 0.000 0.460 34 D N 1.265 121.585 120.400 -0.133 0.000 2.788 34 D HA 0.123 4.798 4.640 0.058 0.000 0.289 34 D C -0.772 175.564 176.300 0.060 0.000 1.340 34 D CA -0.277 53.702 54.000 -0.034 0.000 0.831 34 D CB -0.066 40.757 40.800 0.037 0.000 1.103 34 D HN 0.568 nan 8.370 nan 0.000 0.476 35 Y N -2.906 117.375 120.300 -0.032 0.000 2.544 35 Y HA 0.706 5.292 4.550 0.059 0.000 0.342 35 Y C -3.113 172.760 175.900 -0.045 0.000 1.062 35 Y CA -2.796 55.283 58.100 -0.035 0.000 1.023 35 Y CB 0.300 38.740 38.460 -0.033 0.000 1.308 35 Y HN -0.339 nan 8.280 nan 0.000 0.457 36 P HA 0.518 nan 4.420 nan 0.000 0.269 36 P C -0.925 176.394 177.300 0.032 0.000 1.215 36 P CA 0.133 63.228 63.100 -0.009 0.000 0.780 36 P CB 1.022 32.723 31.700 0.002 0.000 0.898 37 A N 1.236 124.022 122.820 -0.056 0.000 2.602 37 A HA 0.601 4.957 4.320 0.058 0.000 0.290 37 A C -1.236 176.287 177.584 -0.100 0.000 1.114 37 A CA -0.723 51.290 52.037 -0.039 0.000 0.683 37 A CB 1.258 20.224 19.000 -0.057 0.000 1.281 37 A HN 0.445 nan 8.150 nan 0.000 0.416 38 K N 1.289 121.634 120.400 -0.092 0.000 2.264 38 K HA 0.562 4.917 4.320 0.058 0.000 0.277 38 K C -1.422 175.093 176.600 -0.142 0.000 1.067 38 K CA -0.285 55.920 56.287 -0.136 0.000 0.900 38 K CB 0.845 33.279 32.500 -0.110 0.000 1.124 38 K HN 0.411 nan 8.250 nan 0.000 0.469 39 V N 5.890 125.688 119.914 -0.193 0.000 2.348 39 V HA 0.295 4.450 4.120 0.058 0.000 0.270 39 V C 0.059 176.045 176.094 -0.180 0.000 1.037 39 V CA -0.758 61.436 62.300 -0.178 0.000 0.872 39 V CB 0.867 32.569 31.823 -0.202 0.000 1.002 39 V HN 0.745 nan 8.190 nan 0.000 0.464 40 R N 3.577 124.002 120.500 -0.125 0.000 2.267 40 R HA 0.567 4.942 4.340 0.058 0.000 0.319 40 R C -0.869 175.381 176.300 -0.084 0.000 1.067 40 R CA -0.243 55.797 56.100 -0.101 0.000 0.936 40 R CB 1.268 31.529 30.300 -0.066 0.000 1.006 40 R HN 0.538 nan 8.270 nan 0.000 0.452 41 V N 3.844 123.713 119.914 -0.075 0.000 2.495 41 V HA 0.317 4.472 4.120 0.058 0.000 0.298 41 V C -0.183 175.914 176.094 0.006 0.000 1.031 41 V CA -0.880 61.394 62.300 -0.043 0.000 0.871 41 V CB 1.950 33.741 31.823 -0.054 0.000 0.988 41 V HN 0.657 nan 8.190 nan 0.000 0.432 42 K N 5.176 125.580 120.400 0.006 0.000 2.307 42 K HA 0.734 5.089 4.320 0.058 0.000 0.263 42 K C -0.997 175.611 176.600 0.014 0.000 0.973 42 K CA -0.375 55.924 56.287 0.020 0.000 0.846 42 K CB 1.746 34.250 32.500 0.006 0.000 1.100 42 K HN 0.583 nan 8.250 nan 0.000 0.438 43 M N 2.084 121.692 119.600 0.014 0.000 2.464 43 M HA 0.301 4.816 4.480 0.058 0.000 0.308 43 M C -0.925 175.264 176.300 -0.185 0.000 1.127 43 M CA -0.640 54.638 55.300 -0.036 0.000 0.913 43 M CB 2.528 35.139 32.600 0.019 0.000 1.689 43 M HN 0.557 nan 8.290 nan 0.000 0.445 44 E N 1.800 121.918 120.200 -0.138 0.000 2.272 44 E HA 0.480 4.865 4.350 0.058 0.000 0.269 44 E C -1.255 175.247 176.600 -0.163 0.000 0.877 44 E CA -0.582 55.697 56.400 -0.202 0.000 0.755 44 E CB 1.981 31.626 29.700 -0.091 0.000 1.192 44 E HN 0.692 nan 8.360 nan 0.000 0.422 45 T N 0.711 115.100 114.554 -0.276 0.000 2.749 45 T HA 0.508 4.893 4.350 0.058 0.000 0.287 45 T C -0.473 174.108 174.700 -0.198 0.000 0.970 45 T CA -0.765 61.174 62.100 -0.269 0.000 0.980 45 T CB 1.235 69.871 68.868 -0.387 0.000 0.924 45 T HN 0.228 nan 8.240 nan 0.000 0.456 46 V N 2.506 122.325 119.914 -0.159 0.000 2.709 46 V HA 0.555 4.710 4.120 0.058 0.000 0.308 46 V C -0.989 175.070 176.094 -0.059 0.000 1.062 46 V CA -0.827 61.420 62.300 -0.089 0.000 0.901 46 V CB 1.956 33.758 31.823 -0.034 0.000 1.003 46 V HN 1.013 nan 8.190 nan 0.000 0.425 47 E N 5.525 125.705 120.200 -0.033 0.000 2.227 47 E HA 0.631 5.016 4.350 0.058 0.000 0.282 47 E C -0.987 175.674 176.600 0.102 0.000 1.015 47 E CA -0.599 55.843 56.400 0.070 0.000 0.823 47 E CB 1.473 31.175 29.700 0.004 0.000 1.081 47 E HN 0.760 nan 8.360 nan 0.000 0.396 48 K N 0.174 120.674 120.400 0.167 0.000 2.562 48 K HA 0.423 4.778 4.320 0.058 0.000 0.267 48 K C -1.141 175.572 176.600 0.189 0.000 0.938 48 K CA -0.901 55.465 56.287 0.133 0.000 0.840 48 K CB 1.466 34.018 32.500 0.087 0.000 1.390 48 K HN 0.130 nan 8.250 nan 0.000 0.428 49 T N 3.061 117.696 114.554 0.136 0.000 2.817 49 T HA 0.477 4.862 4.350 0.058 0.000 0.293 49 T C -0.242 174.562 174.700 0.173 0.000 0.964 49 T CA -0.366 61.825 62.100 0.151 0.000 1.085 49 T CB 0.223 69.135 68.868 0.074 0.000 0.921 49 T HN 0.473 nan 8.240 nan 0.000 0.502 50 M N 1.578 121.355 119.600 0.295 0.000 2.779 50 M HA 0.458 4.973 4.480 0.058 0.000 0.277 50 M C -0.448 176.002 176.300 0.249 0.000 1.284 50 M CA -1.083 54.343 55.300 0.210 0.000 0.801 50 M CB 2.310 34.982 32.600 0.119 0.000 1.712 50 M HN 0.298 nan 8.290 nan 0.000 0.453 51 K N 1.085 121.544 120.400 0.097 0.000 2.312 51 K HA 0.216 4.571 4.320 0.058 0.000 0.287 51 K C 0.386 177.078 176.600 0.153 0.000 1.062 51 K CA -0.193 56.134 56.287 0.067 0.000 0.934 51 K CB 1.015 33.494 32.500 -0.036 0.000 1.027 51 K HN 0.590 nan 8.250 nan 0.000 0.478 52 M N 2.794 122.444 119.600 0.084 0.000 2.325 52 M HA 0.126 4.641 4.480 0.058 0.000 0.265 52 M C -0.322 175.894 176.300 -0.140 0.000 1.094 52 M CA 1.420 56.672 55.300 -0.079 0.000 1.161 52 M CB 0.172 32.485 32.600 -0.479 0.000 1.358 52 M HN 0.670 nan 8.290 nan 0.000 0.446 53 D N -1.171 119.174 120.400 -0.092 0.000 2.677 53 D HA 0.164 4.840 4.640 0.058 0.000 0.298 53 D C -1.669 174.637 176.300 0.011 0.000 1.250 53 D CA -0.482 53.513 54.000 -0.009 0.000 0.888 53 D CB 0.937 41.786 40.800 0.081 0.000 1.397 53 D HN 0.069 nan 8.370 nan 0.000 0.461 54 D N -0.234 120.183 120.400 0.028 0.000 2.472 54 D HA 0.302 4.978 4.640 0.058 0.000 0.248 54 D C 1.101 177.418 176.300 0.027 0.000 1.174 54 D CA 1.801 55.813 54.000 0.021 0.000 0.883 54 D CB 0.403 41.217 40.800 0.023 0.000 1.149 54 D HN 0.654 nan 8.370 nan 0.000 0.488 55 G N 2.655 111.466 108.800 0.019 0.000 2.189 55 G HA2 -0.248 3.747 3.960 0.058 0.000 0.267 55 G HA3 -0.248 3.747 3.960 0.058 0.000 0.267 55 G C 0.274 175.192 174.900 0.030 0.000 0.975 55 G CA 0.510 45.624 45.100 0.023 0.000 0.644 55 G HN 0.542 nan 8.290 nan 0.000 0.537 56 V N 1.015 120.945 119.914 0.027 0.000 2.384 56 V HA 0.560 4.715 4.120 0.058 0.000 0.287 56 V C 0.087 176.188 176.094 0.011 0.000 1.020 56 V CA -0.799 61.515 62.300 0.023 0.000 0.850 56 V CB 1.635 33.470 31.823 0.021 0.000 0.987 56 V HN 0.387 nan 8.190 nan 0.000 0.436 57 E N 3.332 123.551 120.200 0.032 0.000 2.221 57 E HA 0.633 5.018 4.350 0.058 0.000 0.268 57 E C -1.719 174.928 176.600 0.077 0.000 0.933 57 E CA -0.778 55.659 56.400 0.060 0.000 0.809 57 E CB 2.974 32.703 29.700 0.048 0.000 1.190 57 E HN 0.616 nan 8.360 nan 0.000 0.406 58 Y N 0.505 120.748 120.300 -0.096 0.000 2.534 58 Y HA 0.357 4.943 4.550 0.060 0.000 0.345 58 Y C -1.086 174.692 175.900 -0.203 0.000 1.031 58 Y CA -1.170 56.767 58.100 -0.272 0.000 1.022 58 Y CB 1.687 39.749 38.460 -0.663 0.000 1.292 58 Y HN 0.366 nan 8.280 nan 0.000 0.459 59 R N 4.355 124.407 120.500 -0.747 0.000 2.408 59 R HA 0.308 4.683 4.340 0.058 0.000 0.308 59 R C -1.991 174.079 176.300 -0.383 0.000 1.210 59 R CA -0.164 55.710 56.100 -0.377 0.000 1.115 59 R CB -0.896 29.225 30.300 -0.298 0.000 1.127 59 R HN 0.545 nan 8.270 nan 0.000 0.523 60 Y N 2.257 122.581 120.300 0.041 0.000 2.304 60 Y HA 0.232 4.816 4.550 0.057 0.000 0.327 60 Y C 0.029 176.077 175.900 0.246 0.000 1.209 60 Y CA 0.017 58.217 58.100 0.166 0.000 1.299 60 Y CB 0.714 39.287 38.460 0.189 0.000 1.249 60 Y HN 0.358 nan 8.280 nan 0.000 0.519 61 W N 2.637 123.997 121.300 0.100 0.000 2.361 61 W HA 0.455 5.150 4.660 0.059 0.000 0.314 61 W C -0.226 176.190 176.519 -0.172 0.000 1.041 61 W CA -1.486 55.802 57.345 -0.095 0.000 1.241 61 W CB 1.205 30.572 29.460 -0.156 0.000 1.279 61 W HN 0.481 nan 8.180 nan 0.000 0.436 62 T N -0.480 114.060 114.554 -0.024 0.000 2.926 62 T HA 0.736 5.121 4.350 0.058 0.000 0.289 62 T C -1.139 173.433 174.700 -0.213 0.000 1.054 62 T CA -0.628 61.413 62.100 -0.099 0.000 1.015 62 T CB 1.760 70.642 68.868 0.023 0.000 1.167 62 T HN -0.056 nan 8.240 nan 0.000 0.526 63 F N 1.866 121.845 119.950 0.048 0.000 2.332 63 F HA 0.375 4.936 4.527 0.056 0.000 0.368 63 F C 0.623 176.481 175.800 0.095 0.000 1.110 63 F CA -0.879 57.165 58.000 0.073 0.000 1.087 63 F CB 0.258 39.389 39.000 0.219 0.000 1.235 63 F HN 0.773 nan 8.300 nan 0.000 0.470 64 D N 2.461 122.995 120.400 0.224 0.000 2.907 64 D HA -0.192 4.483 4.640 0.058 0.000 0.226 64 D C 1.292 177.743 176.300 0.251 0.000 1.141 64 D CA 1.195 55.321 54.000 0.209 0.000 0.779 64 D CB -1.145 39.777 40.800 0.204 0.000 1.095 64 D HN 1.008 nan 8.370 nan 0.000 0.430 65 G N -0.516 108.366 108.800 0.138 0.000 2.194 65 G HA2 -0.257 3.738 3.960 0.058 0.000 0.236 65 G HA3 -0.257 3.738 3.960 0.058 0.000 0.236 65 G C -0.018 174.893 174.900 0.019 0.000 0.987 65 G CA 0.609 45.748 45.100 0.065 0.000 0.635 65 G HN 0.582 nan 8.290 nan 0.000 0.520 66 D N -1.688 118.758 120.400 0.077 0.000 2.768 66 D HA 0.574 5.249 4.640 0.058 0.000 0.327 66 D C -0.893 175.415 176.300 0.013 0.000 1.302 66 D CA 0.002 54.004 54.000 0.003 0.000 0.897 66 D CB 1.626 42.424 40.800 -0.003 0.000 1.420 66 D HN 0.430 nan 8.370 nan 0.000 0.494 67 V N 2.673 122.535 119.914 -0.086 0.000 2.487 67 V HA 0.493 4.648 4.120 0.058 0.000 0.298 67 V C -1.941 174.114 176.094 -0.064 0.000 1.028 67 V CA -1.196 61.036 62.300 -0.113 0.000 0.860 67 V CB 1.682 33.394 31.823 -0.186 0.000 0.991 67 V HN 0.400 nan 8.190 nan 0.000 0.427 68 P HA 0.307 nan 4.420 nan 0.000 0.302 68 P C 0.255 177.642 177.300 0.146 0.000 1.307 68 P CA -0.087 63.014 63.100 0.003 0.000 0.754 68 P CB 1.061 32.768 31.700 0.012 0.000 1.298 69 G N -0.152 108.804 108.800 0.260 0.000 2.611 69 G HA2 0.202 4.197 3.960 0.058 0.000 0.273 69 G HA3 0.202 4.197 3.960 0.058 0.000 0.273 69 G C -0.181 174.956 174.900 0.395 0.000 1.305 69 G CA -0.697 44.646 45.100 0.405 0.000 1.010 69 G HN 0.387 nan 8.290 nan 0.000 0.509 70 R N -0.612 120.050 120.500 0.269 0.000 2.491 70 R HA 0.183 4.558 4.340 0.058 0.000 0.283 70 R C 0.574 176.987 176.300 0.188 0.000 1.072 70 R CA -0.208 55.971 56.100 0.132 0.000 1.048 70 R CB 0.833 31.075 30.300 -0.097 0.000 0.983 70 R HN 0.523 nan 8.270 nan 0.000 0.450 71 M N 3.712 123.304 119.600 -0.013 0.000 2.217 71 M HA 0.214 4.729 4.480 0.058 0.000 0.354 71 M C -0.905 175.306 176.300 -0.150 0.000 1.225 71 M CA 0.283 55.385 55.300 -0.330 0.000 1.137 71 M CB 0.536 32.564 32.600 -0.953 0.000 1.576 71 M HN 0.494 nan 8.290 nan 0.000 0.461 72 I N 4.636 125.163 120.570 -0.072 0.000 2.441 72 I HA 0.458 4.663 4.170 0.058 0.000 0.295 72 I C -0.313 175.733 176.117 -0.118 0.000 0.994 72 I CA -0.603 60.659 61.300 -0.063 0.000 1.144 72 I CB 1.802 39.808 38.000 0.009 0.000 1.314 72 I HN 0.672 nan 8.210 nan 0.000 0.445 73 R N 6.259 126.675 120.500 -0.139 0.000 2.435 73 R HA 0.703 5.078 4.340 0.058 0.000 0.308 73 R C -1.284 174.936 176.300 -0.135 0.000 0.975 73 R CA -0.459 55.545 56.100 -0.159 0.000 0.867 73 R CB 1.482 31.666 30.300 -0.193 0.000 1.171 73 R HN 0.587 nan 8.270 nan 0.000 0.470 74 V N 0.479 120.321 119.914 -0.119 0.000 3.119 74 V HA 0.703 4.858 4.120 0.058 0.000 0.311 74 V C -0.898 175.130 176.094 -0.110 0.000 1.259 74 V CA -1.274 60.948 62.300 -0.131 0.000 1.067 74 V CB 1.867 33.594 31.823 -0.160 0.000 1.123 74 V HN 0.753 nan 8.190 nan 0.000 0.463 75 R N 0.449 120.876 120.500 -0.123 0.000 2.589 75 R HA 0.412 4.787 4.340 0.058 0.000 0.293 75 R C -0.011 176.239 176.300 -0.082 0.000 0.963 75 R CA -0.488 55.552 56.100 -0.101 0.000 0.905 75 R CB 1.552 31.774 30.300 -0.130 0.000 1.144 75 R HN 1.025 nan 8.270 nan 0.000 0.459 76 E N 2.320 122.494 120.200 -0.044 0.000 2.652 76 E HA -0.056 4.329 4.350 0.058 0.000 0.255 76 E C 0.285 176.857 176.600 -0.046 0.000 0.952 76 E CA 1.609 57.994 56.400 -0.024 0.000 0.947 76 E CB 0.211 29.913 29.700 0.004 0.000 0.912 76 E HN 0.880 nan 8.360 nan 0.000 0.489 77 G N 4.055 112.822 108.800 -0.054 0.000 2.232 77 G HA2 -0.212 3.783 3.960 0.058 0.000 0.226 77 G HA3 -0.212 3.783 3.960 0.058 0.000 0.226 77 G C -0.093 174.747 174.900 -0.099 0.000 0.996 77 G CA 0.088 45.151 45.100 -0.062 0.000 0.626 77 G HN 0.646 nan 8.290 nan 0.000 0.509 78 D N 1.081 121.400 120.400 -0.135 0.000 2.368 78 D HA 0.513 5.188 4.640 0.058 0.000 0.240 78 D C 0.421 176.566 176.300 -0.257 0.000 1.169 78 D CA 0.725 54.615 54.000 -0.183 0.000 0.906 78 D CB 0.851 41.526 40.800 -0.209 0.000 1.187 78 D HN 0.066 nan 8.370 nan 0.000 0.435 79 T N 0.782 115.170 114.554 -0.276 0.000 2.758 79 T HA 0.370 4.755 4.350 0.058 0.000 0.285 79 T C -0.245 174.165 174.700 -0.482 0.000 0.981 79 T CA -0.598 61.282 62.100 -0.365 0.000 0.965 79 T CB 0.938 69.654 68.868 -0.253 0.000 0.927 79 T HN -0.041 nan 8.240 nan 0.000 0.448 80 V N 4.279 123.709 119.914 -0.807 0.000 2.333 80 V HA 0.334 4.489 4.120 0.058 0.000 0.274 80 V C 0.366 176.028 176.094 -0.720 0.000 1.028 80 V CA -0.711 61.084 62.300 -0.842 0.000 0.851 80 V CB 1.087 32.122 31.823 -1.314 0.000 1.000 80 V HN 0.835 nan 8.190 nan 0.000 0.456 81 E N 4.604 124.548 120.200 -0.426 0.000 2.109 81 E HA 0.499 4.884 4.350 0.058 0.000 0.278 81 E C -1.354 175.136 176.600 -0.183 0.000 0.954 81 E CA -0.454 55.763 56.400 -0.304 0.000 0.779 81 E CB 1.642 31.226 29.700 -0.193 0.000 1.093 81 E HN 0.491 nan 8.360 nan 0.000 0.401 82 V N 4.904 124.753 119.914 -0.108 0.000 2.398 82 V HA 0.204 4.359 4.120 0.058 0.000 0.286 82 V C -0.068 176.156 176.094 0.216 0.000 1.026 82 V CA -0.606 61.763 62.300 0.114 0.000 0.868 82 V CB 1.431 33.459 31.823 0.342 0.000 0.982 82 V HN 0.729 nan 8.190 nan 0.000 0.443 83 E N 4.427 124.731 120.200 0.174 0.000 2.035 83 E HA 0.321 4.706 4.350 0.058 0.000 0.271 83 E C -1.557 175.180 176.600 0.228 0.000 0.953 83 E CA -0.548 55.956 56.400 0.173 0.000 0.777 83 E CB 0.735 30.487 29.700 0.087 0.000 1.104 83 E HN 0.551 nan 8.360 nan 0.000 0.408 84 F N 3.358 123.384 119.950 0.126 0.000 2.385 84 F HA 0.329 4.890 4.527 0.058 0.000 0.360 84 F C -0.695 175.157 175.800 0.086 0.000 1.122 84 F CA -0.312 57.761 58.000 0.120 0.000 1.090 84 F CB 1.255 40.341 39.000 0.143 0.000 1.150 84 F HN 0.197 nan 8.300 nan 0.000 0.472 85 S N 4.856 120.401 115.700 -0.259 0.000 2.478 85 S HA 0.277 4.782 4.470 0.058 0.000 0.312 85 S C -0.889 173.559 174.600 -0.254 0.000 1.094 85 S CA -0.796 57.311 58.200 -0.155 0.000 1.081 85 S CB 1.115 64.264 63.200 -0.086 0.000 1.007 85 S HN 0.600 nan 8.310 nan 0.000 0.475 86 N N 2.683 121.320 118.700 -0.106 0.000 2.457 86 N HA 0.164 4.939 4.740 0.058 0.000 0.250 86 N C -0.363 175.111 175.510 -0.059 0.000 0.982 86 N CA -0.472 52.532 53.050 -0.077 0.000 0.941 86 N CB 0.313 38.803 38.487 0.004 0.000 1.120 86 N HN 0.672 nan 8.380 nan 0.000 0.505 87 N N 3.758 122.417 118.700 -0.069 0.000 2.294 87 N HA -0.032 4.743 4.740 0.058 0.000 0.248 87 N C -1.565 173.921 175.510 -0.040 0.000 1.242 87 N CA -0.820 52.200 53.050 -0.050 0.000 0.848 87 N CB 0.847 39.305 38.487 -0.048 0.000 1.084 87 N HN 0.415 nan 8.380 nan 0.000 0.457 88 P HA -0.176 nan 4.420 nan 0.000 0.217 88 P C 0.676 177.957 177.300 -0.031 0.000 1.148 88 P CA 1.282 64.366 63.100 -0.027 0.000 0.828 88 P CB 0.081 31.770 31.700 -0.018 0.000 0.783 89 S N -2.796 112.885 115.700 -0.030 0.000 2.562 89 S HA 0.081 4.586 4.470 0.058 0.000 0.221 89 S C 1.003 175.575 174.600 -0.047 0.000 0.975 89 S CA -0.153 58.029 58.200 -0.030 0.000 0.918 89 S CB -0.913 62.275 63.200 -0.019 0.000 0.772 89 S HN -0.060 nan 8.310 nan 0.000 0.531 90 S N 2.609 118.271 115.700 -0.063 0.000 2.563 90 S HA 0.206 4.711 4.470 0.058 0.000 0.284 90 S C 1.423 175.943 174.600 -0.134 0.000 1.331 90 S CA 0.349 58.486 58.200 -0.104 0.000 1.047 90 S CB 1.003 64.153 63.200 -0.084 0.000 0.859 90 S HN 0.720 nan 8.310 nan 0.000 0.514 91 T N -1.799 112.640 114.554 -0.192 0.000 3.060 91 T HA 0.312 4.697 4.350 0.058 0.000 0.249 91 T C 0.388 174.949 174.700 -0.232 0.000 1.079 91 T CA 0.200 62.201 62.100 -0.165 0.000 1.013 91 T CB -0.481 68.323 68.868 -0.106 0.000 0.975 91 T HN 0.553 nan 8.240 nan 0.000 0.518 92 V N -3.233 116.440 119.914 -0.401 0.000 3.159 92 V HA 0.768 4.923 4.120 0.058 0.000 0.308 92 V C -3.390 172.339 176.094 -0.609 0.000 1.190 92 V CA -3.155 58.874 62.300 -0.452 0.000 1.037 92 V CB 1.681 33.183 31.823 -0.535 0.000 1.060 92 V HN -0.194 nan 8.190 nan 0.000 0.437 93 P HA 0.471 nan 4.420 nan 0.000 0.274 93 P C -1.125 175.714 177.300 -0.770 0.000 1.237 93 P CA 0.215 62.931 63.100 -0.641 0.000 0.793 93 P CB 0.245 31.438 31.700 -0.845 0.000 0.977 94 H N 0.730 119.616 119.070 -0.306 0.000 2.961 94 H HA 0.448 5.039 4.556 0.058 0.000 0.371 94 H C -0.127 175.180 175.328 -0.035 0.000 1.190 94 H CA -0.337 55.657 56.048 -0.090 0.000 1.138 94 H CB 2.168 31.959 29.762 0.049 0.000 1.816 94 H HN 0.536 nan 8.280 nan 0.000 0.551 95 N N -0.155 118.602 118.700 0.096 0.000 3.439 95 N HA 0.476 5.251 4.740 0.058 0.000 0.313 95 N C -1.594 173.768 175.510 -0.246 0.000 1.598 95 N CA -0.731 52.133 53.050 -0.310 0.000 0.830 95 N CB 1.849 40.195 38.487 -0.236 0.000 1.849 95 N HN 0.333 nan 8.380 nan 0.000 0.598 96 V N -0.446 119.165 119.914 -0.504 0.000 2.777 96 V HA 0.494 4.649 4.120 0.058 0.000 0.306 96 V C -1.936 173.870 176.094 -0.479 0.000 1.112 96 V CA -0.603 61.453 62.300 -0.407 0.000 0.917 96 V CB 1.729 33.152 31.823 -0.667 0.000 1.018 96 V HN 0.928 nan 8.190 nan 0.000 0.426 97 D N 5.825 125.947 120.400 -0.464 0.000 2.440 97 D HA 0.391 5.066 4.640 0.058 0.000 0.239 97 D C -1.110 174.946 176.300 -0.408 0.000 1.084 97 D CA -0.176 53.595 54.000 -0.383 0.000 0.843 97 D CB 0.861 41.430 40.800 -0.384 0.000 1.097 97 D HN 0.297 nan 8.370 nan 0.000 0.531 98 F N 2.613 122.452 119.950 -0.185 0.000 2.411 98 F HA 0.262 4.823 4.527 0.057 0.000 0.355 98 F C 1.849 177.619 175.800 -0.050 0.000 1.117 98 F CA -0.537 57.377 58.000 -0.144 0.000 1.139 98 F CB 1.144 39.910 39.000 -0.390 0.000 1.120 98 F HN 0.499 nan 8.300 nan 0.000 0.493 99 H N 1.826 120.959 119.070 0.105 0.000 2.561 99 H HA -0.038 4.551 4.556 0.054 0.000 0.278 99 H C 1.710 176.922 175.328 -0.193 0.000 1.014 99 H CA 0.457 56.549 56.048 0.073 0.000 1.211 99 H CB 0.473 30.398 29.762 0.271 0.000 1.365 99 H HN 0.761 nan 8.280 nan 0.000 0.594 100 A N 0.858 123.566 122.820 -0.186 0.000 2.132 100 A HA 0.348 4.703 4.320 0.058 0.000 0.213 100 A C 1.296 178.648 177.584 -0.386 0.000 1.154 100 A CA 0.312 51.949 52.037 -0.666 0.000 0.753 100 A CB 0.173 19.011 19.000 -0.270 0.000 0.826 100 A HN 0.275 nan 8.150 nan 0.000 0.469 101 A N -0.144 122.432 122.820 -0.406 0.000 2.310 101 A HA 0.578 4.933 4.320 0.058 0.000 0.299 101 A C -0.021 177.457 177.584 -0.176 0.000 1.147 101 A CA -0.159 51.608 52.037 -0.450 0.000 0.818 101 A CB 0.221 18.646 19.000 -0.957 0.000 1.096 101 A HN 0.130 nan 8.150 nan 0.000 0.495 102 T N 1.505 116.018 114.554 -0.069 0.000 2.743 102 T HA 0.676 5.061 4.350 0.058 0.000 0.292 102 T C 0.300 175.002 174.700 0.004 0.000 0.972 102 T CA 0.620 62.704 62.100 -0.028 0.000 0.967 102 T CB 0.838 69.702 68.868 -0.006 0.000 0.926 102 T HN 1.872 nan 8.240 nan 0.000 0.459 103 G N 2.207 111.006 108.800 -0.001 0.000 2.351 103 G HA2 0.231 4.226 3.960 0.058 0.000 0.353 103 G HA3 0.231 4.226 3.960 0.058 0.000 0.353 103 G C -1.011 173.892 174.900 0.005 0.000 1.358 103 G CA -1.243 43.867 45.100 0.017 0.000 0.995 103 G HN 0.593 nan 8.290 nan 0.000 0.611 104 Q N 0.237 120.040 119.800 0.006 0.000 3.359 104 Q HA 0.332 4.707 4.340 0.058 0.000 0.378 104 Q C 1.691 177.672 176.000 -0.033 0.000 1.043 104 Q CA 2.559 58.354 55.803 -0.013 0.000 1.248 104 Q CB -0.533 28.196 28.738 -0.015 0.000 0.987 104 Q HN 2.558 nan 8.270 nan 0.000 0.436 105 G N 3.270 112.051 108.800 -0.032 0.000 2.309 105 G HA2 -0.255 3.740 3.960 0.058 0.000 0.286 105 G HA3 -0.255 3.740 3.960 0.058 0.000 0.286 105 G C 0.893 175.759 174.900 -0.056 0.000 1.002 105 G CA 0.833 45.910 45.100 -0.039 0.000 0.786 105 G HN 1.959 nan 8.290 nan 0.000 0.511 106 G N -1.679 107.095 108.800 -0.043 0.000 2.225 106 G HA2 0.221 4.216 3.960 0.058 0.000 0.267 106 G HA3 0.221 4.216 3.960 0.058 0.000 0.267 106 G C 1.842 176.720 174.900 -0.036 0.000 1.024 106 G CA 0.905 45.977 45.100 -0.045 0.000 0.784 106 G HN 2.598 nan 8.290 nan 0.000 0.507 107 G N -2.054 106.687 108.800 -0.097 0.000 2.201 107 G HA2 0.156 4.151 3.960 0.058 0.000 0.212 107 G HA3 0.156 4.151 3.960 0.058 0.000 0.212 107 G C 1.572 176.169 174.900 -0.506 0.000 0.994 107 G CA 1.140 46.012 45.100 -0.380 0.000 0.644 107 G HN 1.935 nan 8.290 nan 0.000 0.508 108 A N 0.720 123.373 122.820 -0.280 0.000 1.883 108 A HA 0.314 4.669 4.320 0.058 0.000 0.217 108 A C 2.835 180.316 177.584 -0.172 0.000 1.186 108 A CA 3.127 55.033 52.037 -0.219 0.000 0.624 108 A CB -0.935 17.998 19.000 -0.112 0.000 0.822 108 A HN 1.807 nan 8.150 nan 0.000 0.444 109 A N -0.323 122.405 122.820 -0.152 0.000 1.877 109 A HA 0.190 4.545 4.320 0.058 0.000 0.216 109 A C 2.468 179.977 177.584 -0.125 0.000 1.186 109 A CA 2.065 54.035 52.037 -0.112 0.000 0.620 109 A CB -1.006 17.937 19.000 -0.095 0.000 0.822 109 A HN 1.147 nan 8.150 nan 0.000 0.443 110 A N -0.616 122.065 122.820 -0.232 0.000 2.119 110 A HA 0.049 4.404 4.320 0.058 0.000 0.217 110 A C 1.994 179.403 177.584 -0.292 0.000 1.153 110 A CA 1.980 53.873 52.037 -0.240 0.000 0.692 110 A CB -0.821 18.008 19.000 -0.286 0.000 0.799 110 A HN 0.778 nan 8.150 nan 0.000 0.458 111 T N -4.494 109.811 114.554 -0.415 0.000 3.134 111 T HA 0.300 4.686 4.350 0.058 0.000 0.260 111 T C 0.129 174.677 174.700 -0.253 0.000 1.027 111 T CA -0.505 61.340 62.100 -0.424 0.000 0.913 111 T CB -0.669 67.708 68.868 -0.817 0.000 1.046 111 T HN 0.160 nan 8.240 nan 0.000 0.553 112 F N 3.882 123.705 119.950 -0.212 0.000 2.518 112 F HA 0.350 4.911 4.527 0.057 0.000 0.375 112 F C -0.281 175.509 175.800 -0.018 0.000 1.097 112 F CA 0.317 58.249 58.000 -0.113 0.000 1.108 112 F CB 0.034 38.974 39.000 -0.098 0.000 1.078 112 F HN 0.035 nan 8.300 nan 0.000 0.564 113 T N 6.700 121.087 114.554 -0.279 0.000 2.847 113 T HA 0.655 5.040 4.350 0.058 0.000 0.291 113 T C -0.013 174.556 174.700 -0.218 0.000 0.998 113 T CA -0.552 61.501 62.100 -0.078 0.000 0.967 113 T CB 1.150 70.149 68.868 0.219 0.000 0.954 113 T HN 0.747 nan 8.240 nan 0.000 0.441 114 A N 4.876 127.604 122.820 -0.152 0.000 2.346 114 A HA 0.644 4.999 4.320 0.058 0.000 0.252 114 A C -2.402 175.129 177.584 -0.087 0.000 1.089 114 A CA -1.473 50.479 52.037 -0.142 0.000 0.797 114 A CB -0.379 18.600 19.000 -0.036 0.000 1.047 114 A HN 0.486 nan 8.150 nan 0.000 0.494 115 P HA 0.241 nan 4.420 nan 0.000 0.266 115 P C 0.943 178.221 177.300 -0.035 0.000 1.195 115 P CA 1.883 64.943 63.100 -0.067 0.000 0.768 115 P CB 0.527 32.179 31.700 -0.079 0.000 0.838 116 G N 0.994 109.778 108.800 -0.027 0.000 2.168 116 G HA2 -0.280 3.715 3.960 0.058 0.000 0.263 116 G HA3 -0.280 3.715 3.960 0.058 0.000 0.263 116 G C 0.334 175.233 174.900 -0.001 0.000 0.977 116 G CA 0.051 45.142 45.100 -0.014 0.000 0.659 116 G HN 0.738 nan 8.290 nan 0.000 0.533 117 R N -0.118 120.385 120.500 0.005 0.000 2.828 117 R HA 0.700 5.075 4.340 0.058 0.000 0.264 117 R C -1.030 175.297 176.300 0.045 0.000 1.022 117 R CA -0.097 56.019 56.100 0.027 0.000 1.021 117 R CB 1.337 31.657 30.300 0.034 0.000 1.163 117 R HN 0.087 nan 8.270 nan 0.000 0.494 118 T N 1.067 115.660 114.554 0.065 0.000 2.861 118 T HA 0.388 4.773 4.350 0.058 0.000 0.287 118 T C -1.048 173.732 174.700 0.132 0.000 1.003 118 T CA -0.456 61.700 62.100 0.094 0.000 0.977 118 T CB 1.747 70.655 68.868 0.068 0.000 0.996 118 T HN 0.488 nan 8.240 nan 0.000 0.448 119 S N 1.408 117.230 115.700 0.204 0.000 2.568 119 S HA 0.844 5.349 4.470 0.058 0.000 0.302 119 S C -0.429 174.312 174.600 0.235 0.000 1.082 119 S CA -0.713 57.606 58.200 0.200 0.000 1.009 119 S CB 1.804 65.119 63.200 0.193 0.000 1.069 119 S HN 0.700 nan 8.310 nan 0.000 0.500 120 T N 2.599 117.280 114.554 0.212 0.000 2.912 120 T HA 0.730 5.115 4.350 0.058 0.000 0.299 120 T C -1.229 173.663 174.700 0.321 0.000 1.052 120 T CA -0.535 61.708 62.100 0.238 0.000 0.996 120 T CB 0.817 69.771 68.868 0.143 0.000 1.070 120 T HN 0.595 nan 8.240 nan 0.000 0.465 121 F N 0.439 120.433 119.950 0.072 0.000 2.770 121 F HA 0.730 5.291 4.527 0.057 0.000 0.313 121 F C -1.389 174.444 175.800 0.055 0.000 1.154 121 F CA -0.909 57.128 58.000 0.062 0.000 0.923 121 F CB 0.973 40.017 39.000 0.073 0.000 1.301 121 F HN 0.616 nan 8.300 nan 0.000 0.449 122 S N 2.055 117.385 115.700 -0.617 0.000 2.569 122 S HA 0.907 5.412 4.470 0.058 0.000 0.280 122 S C -1.341 172.914 174.600 -0.574 0.000 1.111 122 S CA -0.599 57.171 58.200 -0.718 0.000 0.887 122 S CB 2.130 65.106 63.200 -0.372 0.000 1.095 122 S HN 1.512 nan 8.310 nan 0.000 0.476 123 F N -0.860 118.707 119.950 -0.637 0.000 2.631 123 F HA 0.749 5.312 4.527 0.059 0.000 0.308 123 F C -0.926 174.700 175.800 -0.290 0.000 1.097 123 F CA -1.117 56.656 58.000 -0.377 0.000 0.952 123 F CB 1.589 40.392 39.000 -0.329 0.000 1.307 123 F HN 0.739 nan 8.300 nan 0.000 0.450 124 K N 2.245 122.593 120.400 -0.087 0.000 2.211 124 K HA 0.717 5.072 4.320 0.058 0.000 0.275 124 K C -0.469 176.114 176.600 -0.028 0.000 1.024 124 K CA -0.723 55.468 56.287 -0.160 0.000 0.887 124 K CB 1.434 33.885 32.500 -0.081 0.000 1.084 124 K HN 0.953 nan 8.250 nan 0.000 0.463 125 A N 6.385 129.119 122.820 -0.143 0.000 2.797 125 A HA 0.142 4.497 4.320 0.058 0.000 0.296 125 A C 0.904 178.479 177.584 -0.015 0.000 1.580 125 A CA -0.184 51.842 52.037 -0.018 0.000 1.277 125 A CB -0.543 18.407 19.000 -0.083 0.000 1.101 125 A HN 0.952 nan 8.150 nan 0.000 0.562 126 L N 0.338 121.566 121.223 0.008 0.000 2.141 126 L HA -0.097 4.278 4.340 0.058 0.000 0.209 126 L C 1.136 178.019 176.870 0.023 0.000 1.094 126 L CA 1.088 55.932 54.840 0.006 0.000 0.763 126 L CB -0.200 41.865 42.059 0.009 0.000 0.908 126 L HN 0.664 nan 8.230 nan 0.000 0.437 127 Q N -0.078 119.742 119.800 0.034 0.000 2.353 127 Q HA 0.357 4.732 4.340 0.058 0.000 0.268 127 Q C -2.350 173.766 176.000 0.195 0.000 1.045 127 Q CA -2.094 53.769 55.803 0.100 0.000 0.811 127 Q CB 2.373 31.186 28.738 0.125 0.000 1.305 127 Q HN -0.110 nan 8.270 nan 0.000 0.447 128 P HA 0.362 nan 4.420 nan 0.000 0.272 128 P C -0.215 177.241 177.300 0.259 0.000 1.230 128 P CA 0.193 63.406 63.100 0.189 0.000 0.788 128 P CB 1.090 32.852 31.700 0.104 0.000 0.949 129 G N 0.142 109.033 108.800 0.152 0.000 2.368 129 G HA2 0.259 4.254 3.960 0.058 0.000 0.302 129 G HA3 0.259 4.254 3.960 0.058 0.000 0.302 129 G C -2.359 172.344 174.900 -0.328 0.000 1.329 129 G CA -0.766 44.228 45.100 -0.176 0.000 0.935 129 G HN 0.604 nan 8.290 nan 0.000 0.590 130 L N 1.037 121.962 121.223 -0.498 0.000 2.277 130 L HA 0.790 5.165 4.340 0.058 0.000 0.284 130 L C -1.201 175.431 176.870 -0.397 0.000 1.028 130 L CA -1.144 53.530 54.840 -0.278 0.000 0.835 130 L CB 0.097 42.090 42.059 -0.109 0.000 1.215 130 L HN 0.494 nan 8.230 nan 0.000 0.425 131 Y N 4.395 124.753 120.300 0.095 0.000 2.409 131 Y HA 0.524 5.110 4.550 0.061 0.000 0.339 131 Y C 0.112 176.070 175.900 0.097 0.000 1.033 131 Y CA -0.796 57.387 58.100 0.139 0.000 1.094 131 Y CB 1.597 40.174 38.460 0.195 0.000 1.210 131 Y HN 0.422 nan 8.280 nan 0.000 0.456 132 I N 3.385 124.048 120.570 0.156 0.000 2.532 132 I HA 0.178 4.383 4.170 0.058 0.000 0.292 132 I C -0.817 175.214 176.117 -0.142 0.000 1.014 132 I CA -0.463 60.795 61.300 -0.069 0.000 1.340 132 I CB 0.391 38.280 38.000 -0.184 0.000 1.422 132 I HN 0.510 nan 8.210 nan 0.000 0.528 133 Y N 4.477 124.720 120.300 -0.095 0.000 2.512 133 Y HA 0.834 5.421 4.550 0.061 0.000 0.348 133 Y C -0.932 174.928 175.900 -0.067 0.000 0.990 133 Y CA -1.162 56.773 58.100 -0.275 0.000 1.033 133 Y CB 0.931 39.136 38.460 -0.425 0.000 1.259 133 Y HN 0.746 nan 8.280 nan 0.000 0.461 134 H N 0.130 119.308 119.070 0.180 0.000 2.981 134 H HA 0.525 5.117 4.556 0.059 0.000 0.327 134 H C -1.472 174.081 175.328 0.375 0.000 1.342 134 H CA -1.591 54.686 56.048 0.383 0.000 1.123 134 H CB 0.816 30.730 29.762 0.252 0.000 1.851 134 H HN 1.095 nan 8.280 nan 0.000 0.531 135 C N 1.210 120.873 119.300 0.604 0.000 2.601 135 C HA 0.742 5.237 4.460 0.058 0.000 0.409 135 C C 1.146 176.359 174.990 0.372 0.000 1.293 135 C CA 0.524 59.784 59.018 0.403 0.000 2.101 135 C CB -1.017 26.936 27.740 0.356 0.000 2.639 135 C HN 0.911 nan 8.230 nan 0.000 0.592 136 A N 5.236 128.150 122.820 0.158 0.000 2.674 136 A HA 0.503 4.858 4.320 0.058 0.000 0.286 136 A C -0.267 177.317 177.584 -0.000 0.000 0.980 136 A CA -0.103 52.012 52.037 0.130 0.000 1.028 136 A CB -0.011 19.055 19.000 0.109 0.000 1.199 136 A HN 0.727 nan 8.150 nan 0.000 0.499 137 V N 1.129 120.924 119.914 -0.197 0.000 2.509 137 V HA 0.567 4.722 4.120 0.058 0.000 0.284 137 V C 0.948 176.903 176.094 -0.232 0.000 1.047 137 V CA -0.302 61.827 62.300 -0.285 0.000 0.952 137 V CB 1.364 32.815 31.823 -0.620 0.000 0.988 137 V HN 0.645 nan 8.190 nan 0.000 0.469 138 A N 7.301 130.110 122.820 -0.019 0.000 2.488 138 A HA 0.514 4.869 4.320 0.058 0.000 0.249 138 A C -1.866 175.818 177.584 0.167 0.000 1.083 138 A CA -0.886 51.194 52.037 0.071 0.000 0.768 138 A CB -0.240 18.798 19.000 0.064 0.000 1.017 138 A HN 0.698 nan 8.150 nan 0.000 0.496 139 P HA 0.196 nan 4.420 nan 0.000 0.287 139 P C 0.942 178.367 177.300 0.207 0.000 1.307 139 P CA -0.342 62.861 63.100 0.172 0.000 0.777 139 P CB 1.144 32.929 31.700 0.142 0.000 0.883 140 V N 4.146 124.138 119.914 0.130 0.000 2.317 140 V HA -0.261 3.894 4.120 0.058 0.000 0.251 140 V C 2.714 178.878 176.094 0.117 0.000 1.065 140 V CA 2.749 65.126 62.300 0.129 0.000 1.049 140 V CB -1.634 30.247 31.823 0.096 0.000 0.651 140 V HN 0.744 nan 8.190 nan 0.000 0.450 141 G N -1.201 107.636 108.800 0.062 0.000 2.422 141 G HA2 -0.317 3.678 3.960 0.058 0.000 0.218 141 G HA3 -0.317 3.678 3.960 0.058 0.000 0.218 141 G C 1.628 176.489 174.900 -0.066 0.000 1.146 141 G CA 1.124 46.229 45.100 0.008 0.000 0.769 141 G HN 0.480 nan 8.290 nan 0.000 0.547 142 M N -0.572 118.960 119.600 -0.112 0.000 2.132 142 M HA -0.019 4.496 4.480 0.058 0.000 0.263 142 M C 2.371 178.450 176.300 -0.369 0.000 1.065 142 M CA 1.212 56.214 55.300 -0.496 0.000 1.122 142 M CB -0.277 32.046 32.600 -0.461 0.000 1.365 142 M HN 0.279 nan 8.290 nan 0.000 0.411 143 H N 0.012 119.080 119.070 -0.004 0.000 2.387 143 H HA -0.106 4.484 4.556 0.057 0.000 0.299 143 H C 2.087 177.487 175.328 0.120 0.000 1.090 143 H CA 2.000 58.197 56.048 0.247 0.000 1.332 143 H CB -0.082 29.885 29.762 0.342 0.000 1.386 143 H HN 0.465 nan 8.280 nan 0.000 0.516 144 I N 0.414 121.088 120.570 0.174 0.000 2.233 144 I HA -0.173 4.032 4.170 0.058 0.000 0.243 144 I C 2.864 179.034 176.117 0.088 0.000 1.093 144 I CA 0.748 62.149 61.300 0.168 0.000 1.380 144 I CB -0.287 37.750 38.000 0.061 0.000 1.067 144 I HN 0.130 nan 8.210 nan 0.000 0.413 145 A N 0.936 123.710 122.820 -0.076 0.000 1.978 145 A HA -0.214 4.141 4.320 0.058 0.000 0.220 145 A C 1.823 179.271 177.584 -0.227 0.000 1.170 145 A CA 1.812 53.758 52.037 -0.152 0.000 0.636 145 A CB -0.657 18.284 19.000 -0.098 0.000 0.810 145 A HN 0.433 nan 8.150 nan 0.000 0.448 146 N N -0.762 117.785 118.700 -0.254 0.000 2.521 146 N HA 0.133 4.909 4.740 0.058 0.000 0.188 146 N C 1.050 176.645 175.510 0.141 0.000 1.146 146 N CA 1.107 54.081 53.050 -0.127 0.000 0.893 146 N CB 0.316 38.345 38.487 -0.763 0.000 0.975 146 N HN 0.708 nan 8.380 nan 0.000 0.451 147 G N 0.089 108.897 108.800 0.014 0.000 2.168 147 G HA2 -0.213 3.782 3.960 0.058 0.000 0.197 147 G HA3 -0.213 3.782 3.960 0.058 0.000 0.197 147 G C 0.127 174.749 174.900 -0.463 0.000 0.997 147 G CA -0.400 44.597 45.100 -0.170 0.000 0.658 147 G HN 0.237 nan 8.290 nan 0.000 0.513 148 M N 1.234 120.712 119.600 -0.203 0.000 3.237 148 M HA 0.477 4.992 4.480 0.058 0.000 0.266 148 M C -0.168 176.286 176.300 0.255 0.000 1.456 148 M CA 0.018 55.227 55.300 -0.152 0.000 1.593 148 M CB -0.741 31.759 32.600 -0.168 0.000 1.129 148 M HN 0.436 nan 8.290 nan 0.000 0.547 149 Y N -1.469 119.048 120.300 0.362 0.000 2.558 149 Y HA 0.885 5.476 4.550 0.068 0.000 0.333 149 Y C -0.524 175.343 175.900 -0.054 0.000 1.125 149 Y CA -1.501 56.721 58.100 0.203 0.000 1.039 149 Y CB 0.728 39.243 38.460 0.091 0.000 1.331 149 Y HN 0.325 nan 8.280 nan 0.000 0.456 150 G N 1.552 110.045 108.800 -0.512 0.000 2.721 150 G HA2 0.678 4.673 3.960 0.058 0.000 0.296 150 G HA3 0.678 4.673 3.960 0.058 0.000 0.296 150 G C -2.329 172.126 174.900 -0.742 0.000 1.383 150 G CA -1.299 43.386 45.100 -0.692 0.000 0.788 150 G HN 0.739 nan 8.290 nan 0.000 0.500 151 L N 0.395 121.519 121.223 -0.166 0.000 2.346 151 L HA 0.653 5.028 4.340 0.058 0.000 0.274 151 L C -0.723 176.227 176.870 0.134 0.000 1.007 151 L CA -0.870 53.973 54.840 0.005 0.000 0.818 151 L CB 2.277 44.372 42.059 0.060 0.000 1.284 151 L HN 0.499 nan 8.230 nan 0.000 0.424 152 I N 3.825 124.550 120.570 0.259 0.000 2.418 152 I HA 0.353 4.558 4.170 0.058 0.000 0.287 152 I C -1.268 174.926 176.117 0.128 0.000 1.008 152 I CA -0.844 60.597 61.300 0.235 0.000 1.104 152 I CB 1.697 39.930 38.000 0.388 0.000 1.264 152 I HN 0.455 nan 8.210 nan 0.000 0.438 153 L N 9.119 130.313 121.223 -0.047 0.000 2.264 153 L HA 0.481 4.856 4.340 0.058 0.000 0.289 153 L C -1.137 175.721 176.870 -0.020 0.000 1.044 153 L CA -0.079 54.700 54.840 -0.101 0.000 0.807 153 L CB 1.436 43.278 42.059 -0.361 0.000 1.192 153 L HN 0.400 nan 8.230 nan 0.000 0.425 154 V N 5.659 125.623 119.914 0.083 0.000 2.294 154 V HA 0.336 4.491 4.120 0.058 0.000 0.272 154 V C 0.326 176.446 176.094 0.043 0.000 1.027 154 V CA -0.663 61.688 62.300 0.086 0.000 0.823 154 V CB 0.665 32.613 31.823 0.208 0.000 1.030 154 V HN 0.769 nan 8.190 nan 0.000 0.457 155 E N 5.856 126.046 120.200 -0.016 0.000 2.383 155 E HA 0.208 4.593 4.350 0.058 0.000 0.264 155 E C -2.326 174.274 176.600 -0.001 0.000 1.050 155 E CA -1.481 54.907 56.400 -0.020 0.000 0.896 155 E CB 0.880 30.552 29.700 -0.048 0.000 0.982 155 E HN 0.440 nan 8.360 nan 0.000 0.424 156 P HA -0.015 nan 4.420 nan 0.000 0.272 156 P C 0.398 177.699 177.300 0.001 0.000 1.230 156 P CA -0.341 62.773 63.100 0.022 0.000 0.788 156 P CB 0.667 32.391 31.700 0.040 0.000 0.949 157 K N 1.696 122.096 120.400 0.001 0.000 2.059 157 K HA -0.220 4.135 4.320 0.058 0.000 0.212 157 K C 1.365 177.957 176.600 -0.012 0.000 1.050 157 K CA 2.071 58.351 56.287 -0.011 0.000 0.927 157 K CB -0.774 31.725 32.500 -0.002 0.000 0.714 157 K HN 0.534 nan 8.250 nan 0.000 0.447 158 E N -0.048 120.153 120.200 0.002 0.000 2.418 158 E HA 0.093 4.478 4.350 0.058 0.000 0.197 158 E C 0.953 177.553 176.600 -0.000 0.000 1.026 158 E CA 0.525 56.927 56.400 0.003 0.000 0.862 158 E CB -0.251 29.457 29.700 0.014 0.000 0.799 158 E HN 0.436 nan 8.360 nan 0.000 0.518 159 G N -0.094 108.704 108.800 -0.003 0.000 2.795 159 G HA2 -0.233 3.762 3.960 0.058 0.000 0.664 159 G HA3 -0.233 3.762 3.960 0.058 0.000 0.664 159 G C -0.655 174.252 174.900 0.011 0.000 1.381 159 G CA -0.540 44.556 45.100 -0.008 0.000 0.853 159 G HN 0.130 nan 8.290 nan 0.000 0.545 160 L N 0.993 122.221 121.223 0.009 0.000 2.360 160 L HA 0.497 4.872 4.340 0.058 0.000 0.271 160 L C -1.500 175.383 176.870 0.021 0.000 1.057 160 L CA -1.900 52.955 54.840 0.026 0.000 0.803 160 L CB 1.297 43.364 42.059 0.013 0.000 1.207 160 L HN 0.449 nan 8.230 nan 0.000 0.445 161 P HA 0.025 nan 4.420 nan 0.000 0.266 161 P C -0.875 176.425 177.300 0.001 0.000 1.193 161 P CA -0.180 62.933 63.100 0.021 0.000 0.770 161 P CB 0.287 32.008 31.700 0.036 0.000 0.836 162 K N 1.249 121.645 120.400 -0.008 0.000 2.355 162 K HA 0.302 4.657 4.320 0.058 0.000 0.270 162 K C -0.145 176.435 176.600 -0.033 0.000 1.003 162 K CA -0.038 56.237 56.287 -0.021 0.000 0.957 162 K CB 0.499 32.987 32.500 -0.020 0.000 0.939 162 K HN 0.181 nan 8.250 nan 0.000 0.482 163 V N 1.843 121.726 119.914 -0.052 0.000 3.049 163 V HA 0.042 4.197 4.120 0.058 0.000 0.309 163 V C 0.648 176.688 176.094 -0.091 0.000 1.148 163 V CA -0.673 61.580 62.300 -0.079 0.000 0.990 163 V CB 2.247 34.004 31.823 -0.111 0.000 1.039 163 V HN 0.726 nan 8.190 nan 0.000 0.430 164 D N 1.347 121.687 120.400 -0.100 0.000 2.103 164 D HA 0.017 4.692 4.640 0.058 0.000 0.199 164 D C 0.335 176.550 176.300 -0.142 0.000 0.978 164 D CA 1.334 55.276 54.000 -0.096 0.000 0.829 164 D CB 0.386 41.141 40.800 -0.075 0.000 0.981 164 D HN 0.391 nan 8.370 nan 0.000 0.464 165 K N 0.700 120.973 120.400 -0.211 0.000 2.422 165 K HA 0.447 4.802 4.320 0.058 0.000 0.251 165 K C -0.701 175.596 176.600 -0.504 0.000 0.933 165 K CA -0.441 55.624 56.287 -0.371 0.000 0.798 165 K CB 2.825 35.089 32.500 -0.394 0.000 1.238 165 K HN -0.099 nan 8.250 nan 0.000 0.428 166 E N 1.953 121.786 120.200 -0.610 0.000 2.234 166 E HA 0.426 4.811 4.350 0.058 0.000 0.266 166 E C -1.265 175.001 176.600 -0.556 0.000 0.877 166 E CA -0.597 55.552 56.400 -0.419 0.000 0.758 166 E CB 1.628 31.294 29.700 -0.056 0.000 1.170 166 E HN 0.293 nan 8.360 nan 0.000 0.415 167 F N 1.485 121.495 119.950 0.101 0.000 2.563 167 F HA 0.304 4.865 4.527 0.057 0.000 0.316 167 F C -0.703 175.263 175.800 0.276 0.000 1.076 167 F CA -1.182 56.908 58.000 0.150 0.000 0.921 167 F CB 1.437 40.483 39.000 0.076 0.000 1.209 167 F HN 0.420 nan 8.300 nan 0.000 0.462 168 Y N 4.170 124.656 120.300 0.311 0.000 2.417 168 Y HA 0.682 5.265 4.550 0.056 0.000 0.336 168 Y C -1.511 174.481 175.900 0.153 0.000 0.961 168 Y CA -1.989 56.235 58.100 0.207 0.000 1.215 168 Y CB 0.271 38.818 38.460 0.145 0.000 1.120 168 Y HN 0.424 nan 8.280 nan 0.000 0.499 169 I N 6.524 127.204 120.570 0.184 0.000 2.466 169 I HA 0.472 4.677 4.170 0.058 0.000 0.289 169 I C -1.062 175.051 176.117 -0.007 0.000 1.026 169 I CA -0.805 60.481 61.300 -0.023 0.000 1.078 169 I CB 2.089 40.006 38.000 -0.139 0.000 1.249 169 I HN 0.305 nan 8.210 nan 0.000 0.429 170 V N 5.883 125.809 119.914 0.019 0.000 2.525 170 V HA 0.460 4.615 4.120 0.058 0.000 0.299 170 V C -0.265 175.969 176.094 0.233 0.000 1.034 170 V CA -0.738 61.623 62.300 0.103 0.000 0.863 170 V CB 1.666 33.557 31.823 0.113 0.000 0.999 170 V HN 0.741 nan 8.190 nan 0.000 0.423 171 Q N 2.251 122.179 119.800 0.213 0.000 2.227 171 Q HA 0.757 5.132 4.340 0.058 0.000 0.245 171 Q C -0.146 175.869 176.000 0.025 0.000 0.926 171 Q CA -0.244 55.672 55.803 0.189 0.000 0.895 171 Q CB 2.012 30.864 28.738 0.191 0.000 1.230 171 Q HN 0.976 nan 8.270 nan 0.000 0.450 172 G N 2.020 110.853 108.800 0.054 0.000 2.720 172 G HA2 0.313 4.308 3.960 0.058 0.000 0.295 172 G HA3 0.313 4.308 3.960 0.058 0.000 0.295 172 G C -1.884 173.031 174.900 0.024 0.000 1.437 172 G CA -0.730 44.363 45.100 -0.013 0.000 0.886 172 G HN 0.727 nan 8.290 nan 0.000 0.509 173 D N 0.251 120.573 120.400 -0.129 0.000 2.217 173 D HA 0.549 5.224 4.640 0.058 0.000 0.243 173 D C -1.079 174.995 176.300 -0.377 0.000 1.054 173 D CA -0.331 53.581 54.000 -0.147 0.000 0.838 173 D CB 2.131 42.845 40.800 -0.143 0.000 1.162 173 D HN 0.137 nan 8.370 nan 0.000 0.472 174 F N 0.781 120.520 119.950 -0.352 0.000 2.469 174 F HA 0.317 4.880 4.527 0.059 0.000 0.332 174 F C -0.513 174.981 175.800 -0.510 0.000 1.103 174 F CA -1.077 56.732 58.000 -0.318 0.000 0.979 174 F CB 1.583 40.367 39.000 -0.360 0.000 1.137 174 F HN 0.199 nan 8.300 nan 0.000 0.463 175 Y N 1.175 121.593 120.300 0.195 0.000 2.402 175 Y HA 0.409 4.991 4.550 0.053 0.000 0.332 175 Y C 0.203 176.164 175.900 0.101 0.000 0.960 175 Y CA -0.882 57.269 58.100 0.086 0.000 1.228 175 Y CB 1.274 39.695 38.460 -0.065 0.000 1.120 175 Y HN 0.422 nan 8.280 nan 0.000 0.491 176 T N 3.159 117.826 114.554 0.189 0.000 2.867 176 T HA 0.168 4.553 4.350 0.058 0.000 0.282 176 T C 1.205 175.962 174.700 0.095 0.000 1.000 176 T CA -0.893 61.325 62.100 0.197 0.000 1.042 176 T CB 1.598 70.625 68.868 0.265 0.000 0.973 176 T HN 0.672 nan 8.240 nan 0.000 0.465 177 K N 2.107 122.548 120.400 0.068 0.000 2.026 177 K HA -0.026 4.329 4.320 0.058 0.000 0.208 177 K C 1.203 177.820 176.600 0.028 0.000 1.048 177 K CA 0.912 57.211 56.287 0.020 0.000 0.929 177 K CB -0.437 32.070 32.500 0.012 0.000 0.713 177 K HN 0.725 nan 8.250 nan 0.000 0.439 178 G N 1.331 110.162 108.800 0.052 0.000 2.599 178 G HA2 0.135 4.130 3.960 0.058 0.000 0.264 178 G HA3 0.135 4.130 3.960 0.058 0.000 0.264 178 G C -0.808 174.115 174.900 0.038 0.000 1.200 178 G CA -0.596 44.529 45.100 0.042 0.000 0.896 178 G HN 0.239 nan 8.290 nan 0.000 0.536 179 K N 0.521 120.926 120.400 0.009 0.000 2.090 179 K HA 0.291 4.646 4.320 0.058 0.000 0.250 179 K C 0.158 176.722 176.600 -0.059 0.000 1.004 179 K CA -0.921 55.345 56.287 -0.035 0.000 0.919 179 K CB 0.826 33.298 32.500 -0.047 0.000 1.045 179 K HN 0.257 nan 8.250 nan 0.000 0.471 180 K N 0.857 121.130 120.400 -0.211 0.000 2.477 180 K HA -0.168 4.187 4.320 0.058 0.000 0.275 180 K C 0.767 177.298 176.600 -0.114 0.000 1.054 180 K CA 1.722 57.771 56.287 -0.397 0.000 1.135 180 K CB -0.337 31.839 32.500 -0.540 0.000 0.854 180 K HN 0.959 nan 8.250 nan 0.000 0.484 181 G N 2.477 111.309 108.800 0.054 0.000 2.279 181 G HA2 -0.280 3.715 3.960 0.058 0.000 0.223 181 G HA3 -0.280 3.715 3.960 0.058 0.000 0.223 181 G C 0.156 175.104 174.900 0.079 0.000 1.015 181 G CA 0.102 45.247 45.100 0.075 0.000 0.621 181 G HN 0.941 nan 8.290 nan 0.000 0.506 182 A N 1.698 124.562 122.820 0.073 0.000 2.561 182 A HA 0.480 4.835 4.320 0.058 0.000 0.251 182 A C 0.859 178.486 177.584 0.071 0.000 1.062 182 A CA 0.669 52.742 52.037 0.060 0.000 0.761 182 A CB 0.146 19.180 19.000 0.056 0.000 0.986 182 A HN 0.454 nan 8.150 nan 0.000 0.510 183 Q N 1.046 120.876 119.800 0.050 0.000 2.421 183 Q HA 0.487 4.862 4.340 0.058 0.000 0.255 183 Q C 0.820 176.844 176.000 0.040 0.000 1.013 183 Q CA 1.191 57.021 55.803 0.044 0.000 0.895 183 Q CB 0.811 29.568 28.738 0.032 0.000 1.271 183 Q HN 1.829 nan 8.270 nan 0.000 0.460 184 G N -0.144 108.677 108.800 0.035 0.000 2.631 184 G HA2 -0.189 3.806 3.960 0.058 0.000 0.504 184 G HA3 -0.189 3.806 3.960 0.058 0.000 0.504 184 G C -1.381 173.538 174.900 0.032 0.000 1.306 184 G CA -0.554 44.563 45.100 0.029 0.000 0.897 184 G HN 0.527 nan 8.290 nan 0.000 0.520 185 L N 0.858 122.095 121.223 0.022 0.000 2.369 185 L HA 0.519 4.894 4.340 0.058 0.000 0.279 185 L C 0.335 177.215 176.870 0.017 0.000 1.108 185 L CA -0.238 54.610 54.840 0.012 0.000 0.852 185 L CB 0.651 42.708 42.059 -0.004 0.000 1.169 185 L HN 0.522 nan 8.230 nan 0.000 0.452 186 Q N 6.986 126.811 119.800 0.042 0.000 2.314 186 Q HA 0.466 4.841 4.340 0.058 0.000 0.259 186 Q C -2.251 173.779 176.000 0.050 0.000 0.951 186 Q CA -1.877 53.972 55.803 0.077 0.000 0.909 186 Q CB 1.291 30.116 28.738 0.146 0.000 1.236 186 Q HN 0.504 nan 8.270 nan 0.000 0.444 187 P HA 0.124 nan 4.420 nan 0.000 0.274 187 P C -0.501 176.856 177.300 0.094 0.000 1.246 187 P CA -0.546 62.547 63.100 -0.011 0.000 0.795 187 P CB 0.413 32.113 31.700 -0.000 0.000 1.006 188 F N 1.525 121.435 119.950 -0.066 0.000 2.518 188 F HA 0.164 4.724 4.527 0.056 0.000 0.359 188 F C 0.349 176.178 175.800 0.049 0.000 1.118 188 F CA 0.078 58.105 58.000 0.046 0.000 1.287 188 F CB 0.198 39.144 39.000 -0.090 0.000 1.132 188 F HN 0.155 nan 8.300 nan 0.000 0.587 189 D N 6.771 126.682 120.400 -0.815 0.000 2.461 189 D HA 0.080 4.755 4.640 0.058 0.000 0.240 189 D C 0.839 176.559 176.300 -0.967 0.000 1.094 189 D CA -0.330 53.294 54.000 -0.627 0.000 0.868 189 D CB 1.289 41.944 40.800 -0.242 0.000 1.062 189 D HN 0.797 nan 8.370 nan 0.000 0.530 190 M N 3.317 122.445 119.600 -0.787 0.000 2.108 190 M HA -0.171 4.344 4.480 0.058 0.000 0.261 190 M C 0.977 177.113 176.300 -0.274 0.000 1.066 190 M CA 1.758 56.797 55.300 -0.434 0.000 1.107 190 M CB -0.092 32.468 32.600 -0.067 0.000 1.356 190 M HN 0.259 nan 8.290 nan 0.000 0.406 191 D N -0.081 120.198 120.400 -0.202 0.000 2.117 191 D HA -0.160 4.515 4.640 0.058 0.000 0.197 191 D C 1.923 178.147 176.300 -0.128 0.000 0.987 191 D CA 1.366 55.290 54.000 -0.127 0.000 0.829 191 D CB -0.288 40.461 40.800 -0.084 0.000 0.961 191 D HN 0.485 nan 8.370 nan 0.000 0.460 192 K N 0.682 121.003 120.400 -0.133 0.000 2.155 192 K HA 0.031 4.386 4.320 0.058 0.000 0.203 192 K C 2.161 178.675 176.600 -0.143 0.000 1.052 192 K CA 0.816 57.091 56.287 -0.020 0.000 0.948 192 K CB 0.036 32.608 32.500 0.120 0.000 0.728 192 K HN 0.001 nan 8.250 nan 0.000 0.448 193 A N 1.162 123.672 122.820 -0.518 0.000 1.877 193 A HA -0.129 4.226 4.320 0.058 0.000 0.216 193 A C 2.364 179.662 177.584 -0.476 0.000 1.186 193 A CA 1.445 52.855 52.037 -1.045 0.000 0.620 193 A CB -0.702 17.904 19.000 -0.657 0.000 0.822 193 A HN 0.062 nan 8.150 nan 0.000 0.443 194 V N -0.341 119.425 119.914 -0.246 0.000 2.407 194 V HA -0.179 3.976 4.120 0.058 0.000 0.248 194 V C 2.771 178.812 176.094 -0.088 0.000 1.055 194 V CA 1.787 64.010 62.300 -0.127 0.000 1.049 194 V CB -0.957 30.820 31.823 -0.077 0.000 0.662 194 V HN 0.597 nan 8.190 nan 0.000 0.455 195 A N -1.300 121.474 122.820 -0.076 0.000 2.238 195 A HA 0.055 4.410 4.320 0.058 0.000 0.208 195 A C 0.948 178.539 177.584 0.011 0.000 1.177 195 A CA 0.379 52.401 52.037 -0.025 0.000 0.804 195 A CB -0.418 18.573 19.000 -0.015 0.000 0.823 195 A HN 0.640 nan 8.150 nan 0.000 0.482 196 E N -0.519 119.688 120.200 0.012 0.000 2.320 196 E HA -0.175 4.210 4.350 0.058 0.000 0.234 196 E C -0.833 175.887 176.600 0.200 0.000 1.183 196 E CA 0.601 57.074 56.400 0.121 0.000 0.713 196 E CB -1.421 28.320 29.700 0.067 0.000 1.226 196 E HN 0.785 nan 8.360 nan 0.000 0.382 197 Q N 0.091 120.058 119.800 0.280 0.000 2.700 197 Q HA 0.244 4.619 4.340 0.058 0.000 0.249 197 Q C -2.335 173.770 176.000 0.175 0.000 1.033 197 Q CA -1.533 54.371 55.803 0.170 0.000 0.804 197 Q CB 1.661 30.449 28.738 0.084 0.000 1.164 197 Q HN 0.161 nan 8.270 nan 0.000 0.500 198 P HA 0.110 nan 4.420 nan 0.000 0.276 198 P C 0.202 177.347 177.300 -0.259 0.000 1.244 198 P CA -0.141 62.641 63.100 -0.531 0.000 0.801 198 P CB 1.614 32.888 31.700 -0.710 0.000 1.006 199 E N 0.352 120.406 120.200 -0.244 0.000 2.251 199 E HA 0.052 4.437 4.350 0.058 0.000 0.194 199 E C -0.084 176.247 176.600 -0.449 0.000 0.964 199 E CA 1.023 57.260 56.400 -0.273 0.000 0.868 199 E CB -0.025 29.562 29.700 -0.187 0.000 0.828 199 E HN 0.525 nan 8.360 nan 0.000 0.481 200 Y N -0.554 119.652 120.300 -0.157 0.000 2.425 200 Y HA 0.419 5.003 4.550 0.057 0.000 0.344 200 Y C -0.328 175.517 175.900 -0.092 0.000 0.969 200 Y CA -0.950 57.077 58.100 -0.123 0.000 1.052 200 Y CB 2.166 40.532 38.460 -0.157 0.000 1.215 200 Y HN -0.399 nan 8.280 nan 0.000 0.451 201 V N 4.678 124.612 119.914 0.034 0.000 2.447 201 V HA 0.641 4.796 4.120 0.058 0.000 0.292 201 V C -0.663 175.368 176.094 -0.105 0.000 1.021 201 V CA -0.737 61.544 62.300 -0.032 0.000 0.850 201 V CB 1.247 33.011 31.823 -0.098 0.000 1.005 201 V HN 0.628 nan 8.190 nan 0.000 0.426 202 V N 1.092 120.965 119.914 -0.069 0.000 3.141 202 V HA 0.765 4.920 4.120 0.058 0.000 0.312 202 V C -1.184 174.799 176.094 -0.185 0.000 1.157 202 V CA -0.985 61.214 62.300 -0.168 0.000 1.041 202 V CB 2.481 34.260 31.823 -0.073 0.000 1.071 202 V HN 0.406 nan 8.190 nan 0.000 0.441 203 F N 1.154 121.146 119.950 0.069 0.000 2.420 203 F HA 0.559 5.116 4.527 0.051 0.000 0.342 203 F C 1.017 176.836 175.800 0.032 0.000 1.113 203 F CA -0.648 57.390 58.000 0.064 0.000 1.059 203 F CB 0.580 39.620 39.000 0.067 0.000 1.128 203 F HN 0.841 nan 8.300 nan 0.000 0.475 204 N N 2.008 120.836 118.700 0.214 0.000 2.727 204 N HA -0.218 4.557 4.740 0.058 0.000 0.251 204 N C 1.084 176.567 175.510 -0.046 0.000 1.040 204 N CA 0.184 53.278 53.050 0.073 0.000 0.712 204 N CB -0.900 37.619 38.487 0.053 0.000 0.912 204 N HN 1.160 nan 8.380 nan 0.000 0.545 205 G N -0.616 108.127 108.800 -0.095 0.000 2.343 205 G HA2 -0.363 3.632 3.960 0.058 0.000 0.264 205 G HA3 -0.363 3.632 3.960 0.058 0.000 0.264 205 G C -0.054 174.273 174.900 -0.956 0.000 0.989 205 G CA 1.356 46.152 45.100 -0.508 0.000 0.627 205 G HN 0.761 nan 8.290 nan 0.000 0.549 206 H N -1.446 117.531 119.070 -0.154 0.000 2.980 206 H HA 0.483 5.075 4.556 0.060 0.000 0.367 206 H C -0.411 174.856 175.328 -0.102 0.000 1.206 206 H CA -0.552 55.393 56.048 -0.172 0.000 1.126 206 H CB 1.563 31.236 29.762 -0.148 0.000 1.838 206 H HN 0.118 nan 8.280 nan 0.000 0.552 207 V N 1.144 121.072 119.914 0.024 0.000 2.585 207 V HA 0.200 4.355 4.120 0.058 0.000 0.296 207 V C 1.401 177.528 176.094 0.054 0.000 1.035 207 V CA 1.505 63.829 62.300 0.040 0.000 1.084 207 V CB 0.623 32.485 31.823 0.065 0.000 0.953 207 V HN 1.197 nan 8.190 nan 0.000 0.483 208 G N 3.994 112.827 108.800 0.055 0.000 2.184 208 G HA2 -0.262 3.733 3.960 0.058 0.000 0.264 208 G HA3 -0.262 3.733 3.960 0.058 0.000 0.264 208 G C 1.049 175.982 174.900 0.055 0.000 0.975 208 G CA 0.559 45.688 45.100 0.049 0.000 0.642 208 G HN 1.376 nan 8.290 nan 0.000 0.536 209 A N -0.433 122.439 122.820 0.086 0.000 1.986 209 A HA 0.224 4.579 4.320 0.058 0.000 0.220 209 A C 1.928 179.552 177.584 0.067 0.000 1.171 209 A CA 1.788 53.879 52.037 0.091 0.000 0.640 209 A CB -0.180 18.913 19.000 0.155 0.000 0.811 209 A HN 1.026 nan 8.150 nan 0.000 0.451 210 L N -0.332 120.938 121.223 0.078 0.000 3.141 210 L HA 0.238 4.613 4.340 0.058 0.000 0.267 210 L C -0.355 176.532 176.870 0.029 0.000 1.281 210 L CA -0.343 54.522 54.840 0.042 0.000 1.037 210 L CB 0.381 42.462 42.059 0.036 0.000 1.407 210 L HN 0.136 nan 8.230 nan 0.000 0.566 211 T N -1.528 113.046 114.554 0.033 0.000 2.864 211 T HA 0.706 5.091 4.350 0.058 0.000 0.289 211 T C 0.635 175.344 174.700 0.016 0.000 1.082 211 T CA 0.217 62.332 62.100 0.025 0.000 1.009 211 T CB 2.283 71.172 68.868 0.034 0.000 1.234 211 T HN 0.349 nan 8.240 nan 0.000 0.526 212 G N 1.489 110.298 108.800 0.015 0.000 2.629 212 G HA2 -0.312 3.683 3.960 0.058 0.000 0.313 212 G HA3 -0.312 3.683 3.960 0.058 0.000 0.313 212 G C 0.542 175.448 174.900 0.010 0.000 1.217 212 G CA 0.831 45.938 45.100 0.011 0.000 0.994 212 G HN 0.755 nan 8.290 nan 0.000 0.549 213 D N 1.566 121.970 120.400 0.007 0.000 2.310 213 D HA -0.031 4.644 4.640 0.058 0.000 0.212 213 D C 1.798 178.104 176.300 0.009 0.000 0.965 213 D CA 0.995 54.999 54.000 0.008 0.000 0.879 213 D CB -0.202 40.600 40.800 0.003 0.000 0.921 213 D HN 0.417 nan 8.370 nan 0.000 0.510 214 N N 0.775 119.480 118.700 0.008 0.000 2.322 214 N HA 0.108 4.884 4.740 0.058 0.000 0.194 214 N C 0.408 175.921 175.510 0.005 0.000 1.126 214 N CA -0.077 52.979 53.050 0.010 0.000 0.845 214 N CB 0.678 39.170 38.487 0.009 0.000 0.976 214 N HN 0.024 nan 8.380 nan 0.000 0.475 215 A N 1.083 123.904 122.820 0.001 0.000 2.520 215 A HA 0.195 4.550 4.320 0.058 0.000 0.235 215 A C 0.650 178.209 177.584 -0.041 0.000 1.065 215 A CA -0.095 51.932 52.037 -0.017 0.000 0.764 215 A CB 0.171 19.169 19.000 -0.002 0.000 1.002 215 A HN 0.257 nan 8.150 nan 0.000 0.502 216 L N 1.493 122.638 121.223 -0.130 0.000 2.452 216 L HA 0.277 4.652 4.340 0.058 0.000 0.267 216 L C 0.543 177.359 176.870 -0.090 0.000 1.188 216 L CA 0.281 54.969 54.840 -0.253 0.000 0.821 216 L CB 0.355 41.937 42.059 -0.796 0.000 1.102 216 L HN 0.681 nan 8.230 nan 0.000 0.470 217 K N 1.660 122.097 120.400 0.062 0.000 2.371 217 K HA 0.847 5.202 4.320 0.058 0.000 0.251 217 K C -1.054 175.688 176.600 0.237 0.000 0.934 217 K CA -0.626 55.740 56.287 0.132 0.000 0.798 217 K CB 2.450 35.019 32.500 0.114 0.000 1.204 217 K HN 0.704 nan 8.250 nan 0.000 0.427 218 A N 0.919 123.845 122.820 0.177 0.000 2.593 218 A HA 0.799 5.154 4.320 0.058 0.000 0.290 218 A C -1.475 176.174 177.584 0.108 0.000 1.126 218 A CA -0.799 51.334 52.037 0.161 0.000 0.695 218 A CB 1.527 20.635 19.000 0.180 0.000 1.290 218 A HN 0.609 nan 8.150 nan 0.000 0.414 219 K N 0.127 120.574 120.400 0.077 0.000 2.203 219 K HA 0.876 5.231 4.320 0.058 0.000 0.251 219 K C 0.208 176.841 176.600 0.055 0.000 0.944 219 K CA -0.294 56.031 56.287 0.063 0.000 0.829 219 K CB 1.336 33.864 32.500 0.046 0.000 1.125 219 K HN 2.423 nan 8.250 nan 0.000 0.430 220 A N 0.040 122.897 122.820 0.061 0.000 2.565 220 A HA 0.482 4.837 4.320 0.058 0.000 0.237 220 A C 1.675 179.282 177.584 0.037 0.000 1.053 220 A CA 1.406 53.477 52.037 0.057 0.000 0.755 220 A CB -0.916 18.122 19.000 0.062 0.000 0.980 220 A HN 2.517 nan 8.150 nan 0.000 0.506 221 G N 1.390 110.208 108.800 0.030 0.000 2.234 221 G HA2 -0.193 3.802 3.960 0.058 0.000 0.235 221 G HA3 -0.193 3.802 3.960 0.058 0.000 0.235 221 G C 0.093 174.995 174.900 0.005 0.000 0.997 221 G CA 0.321 45.433 45.100 0.019 0.000 0.623 221 G HN 0.882 nan 8.290 nan 0.000 0.514 222 E N 1.380 121.580 120.200 -0.001 0.000 2.383 222 E HA 0.513 4.898 4.350 0.058 0.000 0.264 222 E C 0.609 177.176 176.600 -0.055 0.000 1.050 222 E CA 0.550 56.935 56.400 -0.024 0.000 0.896 222 E CB 0.537 30.224 29.700 -0.021 0.000 0.982 222 E HN 0.518 nan 8.360 nan 0.000 0.424 223 T N 1.468 115.976 114.554 -0.077 0.000 2.771 223 T HA 0.417 4.802 4.350 0.058 0.000 0.291 223 T C -0.176 174.405 174.700 -0.197 0.000 0.954 223 T CA -0.559 61.472 62.100 -0.115 0.000 1.045 223 T CB 0.471 69.293 68.868 -0.078 0.000 0.917 223 T HN 0.125 nan 8.240 nan 0.000 0.484 224 V N 4.227 123.929 119.914 -0.353 0.000 2.459 224 V HA 0.627 4.782 4.120 0.058 0.000 0.295 224 V C 0.228 176.036 176.094 -0.477 0.000 1.029 224 V CA -0.982 61.049 62.300 -0.448 0.000 0.874 224 V CB 1.592 33.048 31.823 -0.612 0.000 0.985 224 V HN 0.950 nan 8.190 nan 0.000 0.438 225 R N 4.844 125.136 120.500 -0.346 0.000 2.494 225 R HA 0.680 5.055 4.340 0.058 0.000 0.305 225 R C -1.253 174.856 176.300 -0.318 0.000 0.959 225 R CA -0.602 55.287 56.100 -0.351 0.000 0.864 225 R CB 1.506 31.566 30.300 -0.400 0.000 1.159 225 R HN 0.693 nan 8.270 nan 0.000 0.446 226 M N 4.558 123.999 119.600 -0.265 0.000 2.181 226 M HA 0.296 4.811 4.480 0.058 0.000 0.323 226 M C -1.362 174.760 176.300 -0.297 0.000 1.004 226 M CA -0.725 54.503 55.300 -0.120 0.000 0.941 226 M CB 1.945 34.604 32.600 0.098 0.000 1.579 226 M HN 0.472 nan 8.290 nan 0.000 0.427 227 Y N 2.553 122.848 120.300 -0.008 0.000 2.535 227 Y HA 0.359 4.943 4.550 0.057 0.000 0.349 227 Y C -0.027 175.852 175.900 -0.035 0.000 0.992 227 Y CA -0.605 57.467 58.100 -0.046 0.000 1.248 227 Y CB 0.486 38.928 38.460 -0.029 0.000 1.124 227 Y HN 0.310 nan 8.280 nan 0.000 0.520 228 V N 3.904 123.783 119.914 -0.058 0.000 2.350 228 V HA 0.632 4.787 4.120 0.058 0.000 0.276 228 V C 0.546 176.589 176.094 -0.085 0.000 1.028 228 V CA -0.644 61.544 62.300 -0.186 0.000 0.860 228 V CB 1.050 32.528 31.823 -0.574 0.000 0.990 228 V HN 0.886 nan 8.190 nan 0.000 0.453 229 G N 2.690 111.485 108.800 -0.009 0.000 2.489 229 G HA2 0.524 4.520 3.960 0.058 0.000 0.327 229 G HA3 0.524 4.520 3.960 0.058 0.000 0.327 229 G C -0.799 174.089 174.900 -0.020 0.000 1.189 229 G CA -0.593 44.513 45.100 0.010 0.000 0.962 229 G HN 0.557 nan 8.290 nan 0.000 0.486 230 N N -0.295 118.374 118.700 -0.052 0.000 2.609 230 N HA 0.281 5.056 4.740 0.058 0.000 0.268 230 N C 1.050 176.423 175.510 -0.227 0.000 1.106 230 N CA -0.062 52.933 53.050 -0.092 0.000 0.823 230 N CB 1.332 39.801 38.487 -0.030 0.000 1.263 230 N HN 0.496 nan 8.380 nan 0.000 0.533 231 G N 1.059 109.552 108.800 -0.511 0.000 2.534 231 G HA2 0.278 4.273 3.960 0.058 0.000 0.217 231 G HA3 0.278 4.273 3.960 0.058 0.000 0.217 231 G C 0.909 175.419 174.900 -0.650 0.000 1.128 231 G CA 0.609 45.130 45.100 -0.965 0.000 0.784 231 G HN 0.982 nan 8.290 nan 0.000 0.542 232 G N 0.341 108.899 108.800 -0.403 0.000 2.509 232 G HA2 -0.248 3.747 3.960 0.058 0.000 0.259 232 G HA3 -0.248 3.747 3.960 0.058 0.000 0.259 232 G C -0.864 173.919 174.900 -0.195 0.000 1.169 232 G CA 0.339 45.314 45.100 -0.209 0.000 0.953 232 G HN 0.223 nan 8.290 nan 0.000 0.563 233 P HA -0.029 nan 4.420 nan 0.000 0.215 233 P C 1.456 178.745 177.300 -0.019 0.000 1.153 233 P CA 2.148 65.218 63.100 -0.051 0.000 0.853 233 P CB -0.095 31.598 31.700 -0.011 0.000 0.788 234 N N -1.466 117.264 118.700 0.050 0.000 2.510 234 N HA 0.100 4.875 4.740 0.058 0.000 0.186 234 N C 0.789 176.328 175.510 0.049 0.000 1.051 234 N CA 0.186 53.267 53.050 0.052 0.000 0.877 234 N CB -0.092 38.447 38.487 0.086 0.000 1.183 234 N HN 0.147 nan 8.380 nan 0.000 0.443 235 L N 1.541 122.795 121.223 0.052 0.000 2.464 235 L HA 0.225 4.600 4.340 0.058 0.000 0.264 235 L C 0.112 177.002 176.870 0.034 0.000 1.199 235 L CA -0.204 54.661 54.840 0.042 0.000 0.818 235 L CB 0.841 42.919 42.059 0.033 0.000 1.102 235 L HN -0.234 nan 8.230 nan 0.000 0.473 236 V N 1.150 121.094 119.914 0.050 0.000 2.448 236 V HA 0.231 4.386 4.120 0.058 0.000 0.295 236 V C 0.080 176.229 176.094 0.090 0.000 1.025 236 V CA -0.351 61.987 62.300 0.064 0.000 0.859 236 V CB 1.803 33.664 31.823 0.063 0.000 0.988 236 V HN 0.813 nan 8.190 nan 0.000 0.431 237 S N 3.131 118.902 115.700 0.118 0.000 2.508 237 S HA 0.397 4.902 4.470 0.058 0.000 0.284 237 S C 0.265 175.002 174.600 0.228 0.000 1.192 237 S CA -0.395 57.915 58.200 0.183 0.000 1.070 237 S CB 1.219 64.561 63.200 0.237 0.000 1.004 237 S HN 0.705 nan 8.310 nan 0.000 0.493 238 S N 4.745 120.595 115.700 0.250 0.000 2.891 238 S HA 0.306 4.811 4.470 0.058 0.000 0.186 238 S C -0.518 174.300 174.600 0.363 0.000 1.401 238 S CA -0.498 57.857 58.200 0.259 0.000 1.035 238 S CB -0.711 62.609 63.200 0.201 0.000 1.293 238 S HN 0.661 nan 8.310 nan 0.000 0.493 239 F N 3.623 123.736 119.950 0.272 0.000 2.608 239 F HA 0.249 4.802 4.527 0.044 0.000 0.380 239 F C 0.367 176.454 175.800 0.478 0.000 1.083 239 F CA 0.399 58.606 58.000 0.345 0.000 1.266 239 F CB 0.195 39.357 39.000 0.269 0.000 1.076 239 F HN 0.551 nan 8.300 nan 0.000 0.574 240 H N 3.171 121.957 119.070 -0.473 0.000 3.046 240 H HA 0.604 5.194 4.556 0.056 0.000 0.363 240 H C -1.947 173.061 175.328 -0.533 0.000 1.203 240 H CA -0.852 54.985 56.048 -0.351 0.000 1.169 240 H CB 1.546 31.287 29.762 -0.035 0.000 1.851 240 H HN 0.344 nan 8.280 nan 0.000 0.546 241 V N 6.004 125.212 119.914 -1.177 0.000 2.350 241 V HA 0.264 4.419 4.120 0.058 0.000 0.285 241 V C 0.338 175.893 176.094 -0.898 0.000 1.014 241 V CA -0.646 61.163 62.300 -0.819 0.000 0.831 241 V CB 0.936 32.353 31.823 -0.676 0.000 1.000 241 V HN 0.671 nan 8.190 nan 0.000 0.433 242 I N 4.868 125.188 120.570 -0.417 0.000 2.662 242 I HA 0.306 4.511 4.170 0.058 0.000 0.285 242 I C 1.451 177.543 176.117 -0.042 0.000 1.161 242 I CA 1.488 62.721 61.300 -0.112 0.000 1.415 242 I CB 0.344 38.378 38.000 0.056 0.000 1.385 242 I HN 0.938 nan 8.210 nan 0.000 0.552 243 G N 4.090 112.883 108.800 -0.011 0.000 2.194 243 G HA2 -0.224 3.771 3.960 0.058 0.000 0.236 243 G HA3 -0.224 3.771 3.960 0.058 0.000 0.236 243 G C -0.089 174.888 174.900 0.128 0.000 0.987 243 G CA 0.132 45.295 45.100 0.105 0.000 0.635 243 G HN 0.601 nan 8.290 nan 0.000 0.520 244 E N -0.612 119.488 120.200 -0.167 0.000 2.445 244 E HA 0.833 5.218 4.350 0.058 0.000 0.273 244 E C -0.697 175.614 176.600 -0.482 0.000 0.961 244 E CA -0.811 55.376 56.400 -0.354 0.000 0.807 244 E CB 1.536 30.825 29.700 -0.684 0.000 1.362 244 E HN 0.326 nan 8.360 nan 0.000 0.453 245 I N 1.538 121.864 120.570 -0.406 0.000 2.647 245 I HA 0.364 4.569 4.170 0.058 0.000 0.295 245 I C -0.646 175.346 176.117 -0.208 0.000 1.078 245 I CA -0.866 60.215 61.300 -0.365 0.000 1.048 245 I CB 1.674 39.588 38.000 -0.143 0.000 1.239 245 I HN 0.433 nan 8.210 nan 0.000 0.421 246 F N 4.045 123.975 119.950 -0.033 0.000 2.471 246 F HA 0.088 4.644 4.527 0.048 0.000 0.365 246 F C 1.220 177.074 175.800 0.090 0.000 1.095 246 F CA -0.497 57.551 58.000 0.080 0.000 1.174 246 F CB 0.557 39.620 39.000 0.104 0.000 1.105 246 F HN 0.550 nan 8.300 nan 0.000 0.535 247 D N 2.497 123.091 120.400 0.322 0.000 2.117 247 D HA -0.052 4.623 4.640 0.058 0.000 0.198 247 D C 0.431 176.819 176.300 0.146 0.000 0.982 247 D CA 1.551 55.662 54.000 0.184 0.000 0.828 247 D CB 0.255 41.148 40.800 0.155 0.000 0.967 247 D HN 0.462 nan 8.370 nan 0.000 0.464 248 K N -0.156 120.343 120.400 0.164 0.000 2.464 248 K HA 0.565 4.920 4.320 0.058 0.000 0.253 248 K C -1.309 175.342 176.600 0.085 0.000 0.933 248 K CA -0.652 55.681 56.287 0.077 0.000 0.801 248 K CB 3.689 36.200 32.500 0.018 0.000 1.271 248 K HN -0.305 nan 8.250 nan 0.000 0.430 249 V N 2.884 122.812 119.914 0.025 0.000 2.524 249 V HA 0.235 4.390 4.120 0.058 0.000 0.297 249 V C -1.433 174.667 176.094 0.009 0.000 1.035 249 V CA -0.909 61.414 62.300 0.039 0.000 0.867 249 V CB 1.088 32.949 31.823 0.063 0.000 1.004 249 V HN 0.628 nan 8.190 nan 0.000 0.426 250 Y N 3.588 123.860 120.300 -0.046 0.000 2.613 250 Y HA 0.274 4.856 4.550 0.053 0.000 0.354 250 Y C 0.706 176.592 175.900 -0.023 0.000 1.063 250 Y CA -0.433 57.649 58.100 -0.030 0.000 1.384 250 Y CB 0.705 39.140 38.460 -0.042 0.000 1.199 250 Y HN 0.438 nan 8.280 nan 0.000 0.517 251 V N 4.785 124.744 119.914 0.075 0.000 2.555 251 V HA -0.189 3.966 4.120 0.058 0.000 0.299 251 V C 0.894 177.028 176.094 0.067 0.000 1.012 251 V CA 0.428 62.766 62.300 0.063 0.000 1.180 251 V CB -0.407 31.441 31.823 0.042 0.000 0.887 251 V HN 0.901 nan 8.190 nan 0.000 0.476 252 E N 3.290 123.525 120.200 0.059 0.000 2.883 252 E HA -0.334 4.051 4.350 0.058 0.000 0.271 252 E C 1.302 177.918 176.600 0.026 0.000 1.049 252 E CA 0.605 57.033 56.400 0.046 0.000 0.817 252 E CB -1.424 28.306 29.700 0.050 0.000 1.407 252 E HN 1.500 nan 8.360 nan 0.000 0.434 253 G N -1.397 107.423 108.800 0.033 0.000 2.179 253 G HA2 -0.311 3.684 3.960 0.058 0.000 0.260 253 G HA3 -0.311 3.684 3.960 0.058 0.000 0.260 253 G C 0.525 175.420 174.900 -0.009 0.000 0.977 253 G CA 0.517 45.607 45.100 -0.017 0.000 0.641 253 G HN 0.725 nan 8.290 nan 0.000 0.533 254 G N -0.716 108.117 108.800 0.056 0.000 2.509 254 G HA2 0.509 4.504 3.960 0.058 0.000 0.269 254 G HA3 0.509 4.504 3.960 0.058 0.000 0.269 254 G C 0.902 175.895 174.900 0.155 0.000 1.416 254 G CA 0.585 45.731 45.100 0.076 0.000 1.052 254 G HN 0.413 nan 8.290 nan 0.000 0.542 255 K N -1.504 118.967 120.400 0.119 0.000 2.155 255 K HA 0.063 4.418 4.320 0.058 0.000 0.203 255 K C 0.909 177.528 176.600 0.033 0.000 1.052 255 K CA -0.206 56.150 56.287 0.115 0.000 0.948 255 K CB -0.274 32.273 32.500 0.079 0.000 0.728 255 K HN 0.178 nan 8.250 nan 0.000 0.448 256 L N 2.248 123.480 121.223 0.016 0.000 2.499 256 L HA 0.124 4.499 4.340 0.058 0.000 0.273 256 L C -0.574 176.231 176.870 -0.109 0.000 1.195 256 L CA 0.803 55.624 54.840 -0.032 0.000 0.882 256 L CB 0.406 42.464 42.059 -0.001 0.000 1.133 256 L HN 0.072 nan 8.230 nan 0.000 0.483 257 I N 5.418 125.890 120.570 -0.164 0.000 2.406 257 I HA 0.314 4.519 4.170 0.058 0.000 0.290 257 I C -0.039 176.004 176.117 -0.123 0.000 0.999 257 I CA -0.437 60.713 61.300 -0.249 0.000 1.124 257 I CB 1.508 39.276 38.000 -0.385 0.000 1.289 257 I HN 0.668 nan 8.210 nan 0.000 0.441 258 N N 4.767 123.420 118.700 -0.078 0.000 2.459 258 N HA 0.500 5.275 4.740 0.058 0.000 0.288 258 N C -1.190 174.324 175.510 0.006 0.000 1.186 258 N CA -0.576 52.465 53.050 -0.014 0.000 0.917 258 N CB 1.608 40.111 38.487 0.026 0.000 1.219 258 N HN 0.553 nan 8.380 nan 0.000 0.525 259 E N 0.401 120.620 120.200 0.030 0.000 2.367 259 E HA 0.265 4.650 4.350 0.058 0.000 0.273 259 E C -1.295 175.345 176.600 0.068 0.000 0.903 259 E CA -0.803 55.627 56.400 0.051 0.000 0.764 259 E CB 1.684 31.400 29.700 0.026 0.000 1.252 259 E HN 0.684 nan 8.360 nan 0.000 0.446 260 N N -0.134 118.619 118.700 0.087 0.000 2.708 260 N HA -0.156 4.619 4.740 0.058 0.000 0.255 260 N C -1.311 174.241 175.510 0.071 0.000 1.046 260 N CA -0.081 53.010 53.050 0.067 0.000 0.715 260 N CB -0.784 37.726 38.487 0.038 0.000 0.895 260 N HN 0.042 nan 8.380 nan 0.000 0.545 261 V N 1.284 121.276 119.914 0.130 0.000 2.459 261 V HA 0.139 4.294 4.120 0.058 0.000 0.295 261 V C 1.372 177.498 176.094 0.052 0.000 1.029 261 V CA -0.433 61.953 62.300 0.143 0.000 0.874 261 V CB 1.795 33.771 31.823 0.255 0.000 0.985 261 V HN 0.379 nan 8.190 nan 0.000 0.438 262 Q N 2.947 122.741 119.800 -0.010 0.000 2.212 262 Q HA 0.112 4.487 4.340 0.058 0.000 0.199 262 Q C 0.726 176.724 176.000 -0.003 0.000 0.950 262 Q CA 0.820 56.568 55.803 -0.093 0.000 0.863 262 Q CB 0.633 29.338 28.738 -0.055 0.000 0.944 262 Q HN 0.580 nan 8.270 nan 0.000 0.465 263 S N 0.458 116.224 115.700 0.109 0.000 2.626 263 S HA 0.362 4.867 4.470 0.058 0.000 0.275 263 S C -0.894 173.869 174.600 0.272 0.000 1.175 263 S CA -0.515 57.817 58.200 0.220 0.000 0.982 263 S CB 1.742 64.963 63.200 0.034 0.000 1.093 263 S HN 0.367 nan 8.310 nan 0.000 0.472 264 T N 2.807 117.601 114.554 0.399 0.000 2.918 264 T HA 0.659 5.044 4.350 0.058 0.000 0.286 264 T C -0.160 174.693 174.700 0.256 0.000 1.026 264 T CA -0.943 61.331 62.100 0.289 0.000 1.031 264 T CB 0.805 69.830 68.868 0.261 0.000 1.046 264 T HN 0.502 nan 8.240 nan 0.000 0.479 265 I N 2.461 123.137 120.570 0.176 0.000 2.416 265 I HA 0.271 4.476 4.170 0.058 0.000 0.288 265 I C -0.197 175.999 176.117 0.133 0.000 1.051 265 I CA -0.766 60.624 61.300 0.150 0.000 1.375 265 I CB 1.096 39.160 38.000 0.107 0.000 1.407 265 I HN 0.497 nan 8.210 nan 0.000 0.516 266 V N 9.270 129.264 119.914 0.133 0.000 2.313 266 V HA 0.283 4.438 4.120 0.058 0.000 0.278 266 V C -2.141 173.996 176.094 0.073 0.000 1.017 266 V CA -1.771 60.582 62.300 0.088 0.000 0.823 266 V CB 1.498 33.364 31.823 0.070 0.000 1.010 266 V HN 0.595 nan 8.190 nan 0.000 0.443 267 P HA 0.138 nan 4.420 nan 0.000 0.269 267 P C -0.142 177.183 177.300 0.043 0.000 1.217 267 P CA 0.037 63.171 63.100 0.056 0.000 0.783 267 P CB 0.542 32.278 31.700 0.059 0.000 0.898 268 A N 2.225 125.066 122.820 0.035 0.000 2.477 268 A HA 0.436 4.791 4.320 0.058 0.000 0.246 268 A C 1.477 179.081 177.584 0.034 0.000 1.078 268 A CA 0.528 52.571 52.037 0.011 0.000 0.770 268 A CB -1.385 17.619 19.000 0.008 0.000 1.011 268 A HN 0.873 nan 8.150 nan 0.000 0.494 269 G N 1.347 110.152 108.800 0.008 0.000 2.187 269 G HA2 0.058 4.053 3.960 0.058 0.000 0.261 269 G HA3 0.058 4.053 3.960 0.058 0.000 0.261 269 G C 0.745 175.754 174.900 0.180 0.000 1.000 269 G CA 0.977 46.139 45.100 0.102 0.000 0.718 269 G HN 1.926 nan 8.290 nan 0.000 0.519 270 G N -1.432 107.424 108.800 0.092 0.000 3.013 270 G HA2 0.985 4.980 3.960 0.058 0.000 0.278 270 G HA3 0.985 4.980 3.960 0.058 0.000 0.278 270 G C -0.103 174.823 174.900 0.044 0.000 1.353 270 G CA 0.537 45.694 45.100 0.096 0.000 1.043 270 G HN 1.639 nan 8.290 nan 0.000 0.523 271 S N -2.279 113.437 115.700 0.026 0.000 2.819 271 S HA 0.919 5.424 4.470 0.058 0.000 0.299 271 S C -0.686 173.904 174.600 -0.016 0.000 1.192 271 S CA -0.047 58.148 58.200 -0.008 0.000 0.847 271 S CB 1.586 64.775 63.200 -0.018 0.000 1.224 271 S HN 2.364 nan 8.310 nan 0.000 0.537 272 A N -0.062 122.730 122.820 -0.046 0.000 2.599 272 A HA 0.721 5.076 4.320 0.058 0.000 0.294 272 A C -1.761 175.767 177.584 -0.092 0.000 1.055 272 A CA -0.742 51.269 52.037 -0.044 0.000 0.683 272 A CB 0.766 19.740 19.000 -0.044 0.000 1.278 272 A HN 0.870 nan 8.150 nan 0.000 0.412 273 I N 1.833 122.362 120.570 -0.068 0.000 2.418 273 I HA 0.557 4.762 4.170 0.058 0.000 0.287 273 I C -0.442 175.627 176.117 -0.082 0.000 1.008 273 I CA -1.071 60.126 61.300 -0.171 0.000 1.104 273 I CB 1.937 39.711 38.000 -0.377 0.000 1.264 273 I HN 0.626 nan 8.210 nan 0.000 0.438 274 V N 2.114 121.913 119.914 -0.193 0.000 2.680 274 V HA 0.668 4.823 4.120 0.058 0.000 0.309 274 V C -0.699 175.361 176.094 -0.056 0.000 1.052 274 V CA -0.468 61.712 62.300 -0.200 0.000 0.908 274 V CB 2.011 33.445 31.823 -0.648 0.000 1.001 274 V HN 0.766 nan 8.190 nan 0.000 0.431 275 E N 3.523 123.771 120.200 0.080 0.000 2.272 275 E HA 0.771 5.156 4.350 0.058 0.000 0.269 275 E C -1.647 175.110 176.600 0.261 0.000 0.877 275 E CA -0.495 55.936 56.400 0.052 0.000 0.755 275 E CB 2.597 32.318 29.700 0.036 0.000 1.192 275 E HN 0.830 nan 8.360 nan 0.000 0.422 276 F N -0.078 119.925 119.950 0.088 0.000 2.665 276 F HA 0.494 5.055 4.527 0.057 0.000 0.308 276 F C -1.203 174.611 175.800 0.023 0.000 1.112 276 F CA -1.233 56.817 58.000 0.084 0.000 0.972 276 F CB 1.110 40.191 39.000 0.135 0.000 1.295 276 F HN 0.095 nan 8.300 nan 0.000 0.440 277 K N 2.574 123.077 120.400 0.172 0.000 2.211 277 K HA 0.632 4.987 4.320 0.058 0.000 0.275 277 K C -1.490 175.178 176.600 0.114 0.000 1.024 277 K CA -0.670 55.654 56.287 0.062 0.000 0.887 277 K CB 1.636 34.163 32.500 0.046 0.000 1.084 277 K HN 0.734 nan 8.250 nan 0.000 0.463 278 V N 5.602 125.548 119.914 0.053 0.000 2.339 278 V HA 0.041 4.196 4.120 0.058 0.000 0.261 278 V C -0.063 176.042 176.094 0.019 0.000 1.058 278 V CA -0.436 61.869 62.300 0.008 0.000 0.897 278 V CB 0.640 32.435 31.823 -0.045 0.000 1.052 278 V HN 0.855 nan 8.190 nan 0.000 0.480 279 D N 3.546 123.966 120.400 0.033 0.000 2.350 279 D HA 0.131 4.806 4.640 0.058 0.000 0.213 279 D C 0.510 176.850 176.300 0.067 0.000 1.031 279 D CA 0.289 54.316 54.000 0.046 0.000 0.861 279 D CB 0.602 41.428 40.800 0.042 0.000 0.926 279 D HN 0.564 nan 8.370 nan 0.000 0.520 280 I N -1.771 118.861 120.570 0.104 0.000 2.619 280 I HA 0.483 4.688 4.170 0.058 0.000 0.292 280 I C -3.035 173.207 176.117 0.209 0.000 1.100 280 I CA -2.674 58.706 61.300 0.133 0.000 1.043 280 I CB 2.684 40.758 38.000 0.124 0.000 1.239 280 I HN -0.380 nan 8.210 nan 0.000 0.420 281 P HA 0.442 nan 4.420 nan 0.000 0.269 281 P C -0.118 177.271 177.300 0.149 0.000 1.211 281 P CA 0.475 63.670 63.100 0.159 0.000 0.781 281 P CB 0.521 32.274 31.700 0.089 0.000 0.877 282 G N 0.456 109.322 108.800 0.110 0.000 2.369 282 G HA2 0.016 4.011 3.960 0.058 0.000 0.295 282 G HA3 0.016 4.011 3.960 0.058 0.000 0.295 282 G C -1.781 173.027 174.900 -0.154 0.000 1.298 282 G CA -0.798 44.251 45.100 -0.086 0.000 0.940 282 G HN 0.454 nan 8.290 nan 0.000 0.536 283 N N 0.142 118.644 118.700 -0.331 0.000 2.424 283 N HA 0.554 5.329 4.740 0.058 0.000 0.271 283 N C -1.476 173.757 175.510 -0.462 0.000 0.985 283 N CA -0.111 52.801 53.050 -0.230 0.000 0.921 283 N CB 1.382 39.799 38.487 -0.116 0.000 1.149 283 N HN 0.401 nan 8.380 nan 0.000 0.492 284 Y N -0.033 120.260 120.300 -0.012 0.000 2.335 284 Y HA 0.282 4.866 4.550 0.057 0.000 0.338 284 Y C 1.046 176.913 175.900 -0.055 0.000 0.977 284 Y CA -0.815 57.257 58.100 -0.047 0.000 1.114 284 Y CB 1.744 40.172 38.460 -0.054 0.000 1.182 284 Y HN 0.267 nan 8.280 nan 0.000 0.463 285 T N 4.819 119.389 114.554 0.026 0.000 2.770 285 T HA 0.603 4.988 4.350 0.058 0.000 0.283 285 T C -0.706 173.967 174.700 -0.045 0.000 0.988 285 T CA -0.833 61.269 62.100 0.003 0.000 0.957 285 T CB -0.091 68.784 68.868 0.011 0.000 0.930 285 T HN 0.560 nan 8.240 nan 0.000 0.443 286 L N 5.149 126.343 121.223 -0.049 0.000 2.349 286 L HA 0.797 5.172 4.340 0.058 0.000 0.275 286 L C 0.304 177.219 176.870 0.075 0.000 1.115 286 L CA -0.998 53.764 54.840 -0.129 0.000 0.820 286 L CB 0.593 42.547 42.059 -0.175 0.000 1.135 286 L HN 0.613 nan 8.230 nan 0.000 0.445 287 V N -1.504 118.440 119.914 0.050 0.000 3.188 287 V HA 0.510 4.665 4.120 0.058 0.000 0.305 287 V C -1.266 174.985 176.094 0.260 0.000 1.232 287 V CA -0.873 61.534 62.300 0.179 0.000 1.043 287 V CB 2.307 34.083 31.823 -0.079 0.000 1.068 287 V HN 0.732 nan 8.190 nan 0.000 0.439 288 D N 0.605 121.118 120.400 0.188 0.000 2.280 288 D HA 0.252 4.927 4.640 0.058 0.000 0.243 288 D C 0.559 176.928 176.300 0.115 0.000 1.129 288 D CA 0.037 54.162 54.000 0.209 0.000 0.848 288 D CB 0.954 41.810 40.800 0.095 0.000 1.107 288 D HN 0.805 nan 8.370 nan 0.000 0.471 289 H N 2.484 121.618 119.070 0.106 0.000 2.563 289 H HA 0.029 4.618 4.556 0.056 0.000 0.272 289 H C -0.003 175.354 175.328 0.049 0.000 1.005 289 H CA 0.387 56.461 56.048 0.043 0.000 1.171 289 H CB 0.445 30.185 29.762 -0.036 0.000 1.351 289 H HN 0.165 nan 8.280 nan 0.000 0.602 290 S N 2.121 117.921 115.700 0.167 0.000 4.139 290 S HA 0.032 4.537 4.470 0.058 0.000 0.215 290 S C 1.781 176.451 174.600 0.116 0.000 1.390 290 S CA -0.441 57.851 58.200 0.154 0.000 0.885 290 S CB -0.382 62.893 63.200 0.126 0.000 1.560 290 S HN 0.309 nan 8.310 nan 0.000 0.449 291 I N 1.417 122.032 120.570 0.074 0.000 2.237 291 I HA -0.306 3.899 4.170 0.058 0.000 0.245 291 I C 1.672 177.766 176.117 -0.039 0.000 1.013 291 I CA 1.988 63.268 61.300 -0.032 0.000 1.298 291 I CB -0.930 37.014 38.000 -0.095 0.000 0.995 291 I HN 0.518 nan 8.210 nan 0.000 0.422 292 F N 0.529 120.511 119.950 0.054 0.000 2.365 292 F HA -0.145 4.414 4.527 0.053 0.000 0.300 292 F C 2.540 178.337 175.800 -0.006 0.000 1.090 292 F CA 0.925 58.951 58.000 0.043 0.000 1.408 292 F CB -0.431 38.580 39.000 0.018 0.000 1.060 292 F HN 0.089 nan 8.300 nan 0.000 0.534 293 R N -0.092 120.470 120.500 0.103 0.000 2.092 293 R HA -0.078 4.297 4.340 0.058 0.000 0.231 293 R C 2.465 178.703 176.300 -0.102 0.000 1.119 293 R CA 1.154 57.251 56.100 -0.005 0.000 0.970 293 R CB -0.702 29.586 30.300 -0.021 0.000 0.864 293 R HN 0.262 nan 8.270 nan 0.000 0.440 294 A N 0.715 123.436 122.820 -0.166 0.000 1.841 294 A HA -0.088 4.267 4.320 0.058 0.000 0.214 294 A C 1.683 178.960 177.584 -0.510 0.000 1.195 294 A CA 1.105 52.911 52.037 -0.385 0.000 0.611 294 A CB -0.501 18.175 19.000 -0.539 0.000 0.835 294 A HN 0.251 nan 8.150 nan 0.000 0.443 295 F N -0.167 119.711 119.950 -0.119 0.000 2.797 295 F HA 0.152 4.713 4.527 0.057 0.000 0.302 295 F C 1.845 177.602 175.800 -0.072 0.000 1.130 295 F CA 0.399 58.331 58.000 -0.113 0.000 1.387 295 F CB 0.217 39.109 39.000 -0.180 0.000 1.107 295 F HN 0.257 nan 8.300 nan 0.000 0.577 296 N N -0.729 118.006 118.700 0.059 0.000 2.266 296 N HA 0.081 4.856 4.740 0.058 0.000 0.217 296 N C 1.076 176.569 175.510 -0.028 0.000 1.211 296 N CA 0.267 53.353 53.050 0.060 0.000 0.881 296 N CB 0.458 39.043 38.487 0.165 0.000 1.153 296 N HN 0.251 nan 8.380 nan 0.000 0.489 297 K N 0.107 120.472 120.400 -0.058 0.000 2.402 297 K HA 0.261 4.616 4.320 0.058 0.000 0.204 297 K C 0.614 177.167 176.600 -0.078 0.000 1.056 297 K CA 0.343 56.558 56.287 -0.120 0.000 1.069 297 K CB 1.735 34.166 32.500 -0.114 0.000 0.888 297 K HN 0.143 nan 8.250 nan 0.000 0.546 298 G N 1.372 110.123 108.800 -0.081 0.000 2.179 298 G HA2 -0.258 3.737 3.960 0.058 0.000 0.220 298 G HA3 -0.258 3.737 3.960 0.058 0.000 0.220 298 G C 0.359 175.160 174.900 -0.165 0.000 0.990 298 G CA -0.089 44.969 45.100 -0.069 0.000 0.646 298 G HN 0.304 nan 8.290 nan 0.000 0.517 299 A N 0.470 123.129 122.820 -0.269 0.000 3.048 299 A HA 0.671 5.026 4.320 0.058 0.000 0.264 299 A C 0.187 177.605 177.584 -0.276 0.000 1.796 299 A CA 0.698 52.424 52.037 -0.518 0.000 1.445 299 A CB -0.337 18.366 19.000 -0.494 0.000 1.074 299 A HN 1.359 nan 8.150 nan 0.000 0.621 300 L N 1.036 122.223 121.223 -0.061 0.000 2.470 300 L HA 0.765 5.140 4.340 0.058 0.000 0.268 300 L C -0.036 176.969 176.870 0.226 0.000 0.964 300 L CA -0.356 54.519 54.840 0.059 0.000 0.839 300 L CB 1.960 43.905 42.059 -0.190 0.000 1.276 300 L HN 0.455 nan 8.230 nan 0.000 0.403 301 G N 3.072 112.017 108.800 0.242 0.000 2.658 301 G HA2 0.679 4.674 3.960 0.058 0.000 0.292 301 G HA3 0.679 4.674 3.960 0.058 0.000 0.292 301 G C -1.864 173.057 174.900 0.034 0.000 1.320 301 G CA -0.464 44.714 45.100 0.130 0.000 0.933 301 G HN 0.532 nan 8.290 nan 0.000 0.476 302 Q N -0.794 119.009 119.800 0.003 0.000 2.372 302 Q HA 0.507 4.882 4.340 0.058 0.000 0.273 302 Q C -1.704 174.283 176.000 -0.021 0.000 1.078 302 Q CA -0.861 54.944 55.803 0.003 0.000 0.806 302 Q CB 3.104 31.848 28.738 0.010 0.000 1.332 302 Q HN 0.371 nan 8.270 nan 0.000 0.435 303 L N 2.158 123.404 121.223 0.038 0.000 2.318 303 L HA 0.426 4.801 4.340 0.058 0.000 0.277 303 L C -1.341 175.619 176.870 0.151 0.000 1.008 303 L CA -0.182 54.687 54.840 0.047 0.000 0.846 303 L CB 1.072 43.197 42.059 0.111 0.000 1.220 303 L HN 0.410 nan 8.230 nan 0.000 0.423 304 K N 4.229 124.686 120.400 0.094 0.000 2.248 304 K HA 0.572 4.927 4.320 0.058 0.000 0.281 304 K C -1.110 175.579 176.600 0.149 0.000 1.054 304 K CA -0.497 55.857 56.287 0.112 0.000 0.903 304 K CB 1.561 34.099 32.500 0.062 0.000 1.077 304 K HN 0.423 nan 8.250 nan 0.000 0.474 305 V N 4.071 124.109 119.914 0.207 0.000 2.350 305 V HA 0.173 4.328 4.120 0.058 0.000 0.285 305 V C -0.080 176.100 176.094 0.145 0.000 1.014 305 V CA -0.801 61.616 62.300 0.195 0.000 0.831 305 V CB 1.121 33.110 31.823 0.276 0.000 1.000 305 V HN 0.746 nan 8.190 nan 0.000 0.433 306 E N 2.572 122.834 120.200 0.103 0.000 2.280 306 E HA 0.810 5.195 4.350 0.058 0.000 0.261 306 E C 0.505 177.148 176.600 0.071 0.000 1.088 306 E CA 0.064 56.510 56.400 0.076 0.000 0.915 306 E CB 1.814 31.550 29.700 0.060 0.000 1.141 306 E HN 0.949 nan 8.360 nan 0.000 0.433 307 G N -0.490 108.344 108.800 0.057 0.000 2.346 307 G HA2 0.321 4.316 3.960 0.058 0.000 0.294 307 G HA3 0.321 4.316 3.960 0.058 0.000 0.294 307 G C -1.672 173.255 174.900 0.045 0.000 1.294 307 G CA -0.484 44.646 45.100 0.050 0.000 0.962 307 G HN 0.627 nan 8.290 nan 0.000 0.508 308 A N -0.390 122.454 122.820 0.040 0.000 2.305 308 A HA 0.772 5.127 4.320 0.058 0.000 0.322 308 A C 0.272 177.879 177.584 0.038 0.000 1.187 308 A CA 0.039 52.097 52.037 0.034 0.000 0.825 308 A CB 1.035 20.052 19.000 0.027 0.000 1.164 308 A HN 0.899 nan 8.150 nan 0.000 0.498 309 E N 1.257 121.477 120.200 0.034 0.000 2.558 309 E HA -0.053 4.332 4.350 0.058 0.000 0.255 309 E C -0.526 176.092 176.600 0.030 0.000 0.968 309 E CA 0.194 56.614 56.400 0.033 0.000 0.939 309 E CB 0.265 29.980 29.700 0.024 0.000 0.921 309 E HN 0.528 nan 8.360 nan 0.000 0.477 310 N N 5.668 124.388 118.700 0.034 0.000 2.626 310 N HA 0.238 5.013 4.740 0.058 0.000 0.242 310 N C -2.364 173.162 175.510 0.026 0.000 1.005 310 N CA -2.285 50.782 53.050 0.029 0.000 0.905 310 N CB 1.420 39.926 38.487 0.033 0.000 1.128 310 N HN 0.238 nan 8.380 nan 0.000 0.512 311 P HA -0.058 nan 4.420 nan 0.000 0.221 311 P C 0.506 177.814 177.300 0.015 0.000 1.145 311 P CA 1.036 64.145 63.100 0.015 0.000 0.795 311 P CB 0.455 32.162 31.700 0.012 0.000 0.775 312 E N -0.933 119.276 120.200 0.016 0.000 2.268 312 E HA -0.099 4.286 4.350 0.058 0.000 0.195 312 E C 1.519 178.129 176.600 0.017 0.000 0.995 312 E CA 0.680 57.089 56.400 0.015 0.000 0.836 312 E CB -0.208 29.501 29.700 0.015 0.000 0.763 312 E HN 0.255 nan 8.360 nan 0.000 0.491 313 I N -0.367 120.217 120.570 0.023 0.000 2.703 313 I HA 0.144 4.349 4.170 0.058 0.000 0.259 313 I C 1.012 177.144 176.117 0.025 0.000 1.151 313 I CA 0.725 62.041 61.300 0.027 0.000 1.470 313 I CB -0.174 37.850 38.000 0.039 0.000 1.112 313 I HN 0.130 nan 8.210 nan 0.000 0.437 314 M N 0.000 119.614 119.600 0.023 0.000 2.572 314 M HA 0.000 4.515 4.480 0.058 0.000 0.227 314 M CA 0.000 55.310 55.300 0.016 0.000 0.988 314 M CB 0.000 32.611 32.600 0.019 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411