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_F 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 0.000 176.585 176.600 -0.025 0.000 1.382 13 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 13 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 14 L N 0.039 121.250 121.223 -0.018 0.000 3.322 14 L HA -0.213 4.127 4.340 0.000 0.000 0.483 14 L C -1.929 174.940 176.870 -0.001 0.000 1.004 14 L CA 0.553 55.389 54.840 -0.006 0.000 0.930 14 L CB -0.270 41.775 42.059 -0.025 0.000 0.216 14 L HN 0.283 nan 8.230 nan 0.000 0.827 15 P HA 0.240 nan 4.420 nan 0.000 0.274 15 P C -0.823 176.488 177.300 0.017 0.000 1.231 15 P CA -0.399 62.723 63.100 0.037 0.000 0.790 15 P CB 0.909 32.679 31.700 0.116 0.000 0.951 16 V N 4.077 123.990 119.914 -0.001 0.000 2.435 16 V HA 0.445 4.565 4.120 0.000 0.000 0.290 16 V C 0.294 176.375 176.094 -0.021 0.000 1.030 16 V CA -0.295 61.990 62.300 -0.025 0.000 0.881 16 V CB 0.929 32.733 31.823 -0.032 0.000 0.983 16 V HN 0.375 nan 8.190 nan 0.000 0.445 17 I N 2.919 123.464 120.570 -0.042 0.000 2.647 17 I HA 0.440 4.610 4.170 0.000 0.000 0.295 17 I C -0.971 175.110 176.117 -0.061 0.000 1.078 17 I CA -0.730 60.544 61.300 -0.044 0.000 1.048 17 I CB 2.513 40.481 38.000 -0.053 0.000 1.239 17 I HN 0.479 nan 8.210 nan 0.000 0.421 18 D N 4.883 125.253 120.400 -0.050 0.000 2.295 18 D HA 0.399 5.039 4.640 0.000 0.000 0.248 18 D C 0.102 176.366 176.300 -0.061 0.000 1.154 18 D CA -0.030 53.939 54.000 -0.052 0.000 0.857 18 D CB 1.953 42.731 40.800 -0.037 0.000 1.117 18 D HN 0.584 nan 8.370 nan 0.000 0.468 19 A N 2.230 125.004 122.820 -0.076 0.000 2.406 19 A HA 0.308 4.629 4.320 0.000 0.000 0.243 19 A C 0.045 177.589 177.584 -0.067 0.000 1.082 19 A CA -0.339 51.648 52.037 -0.084 0.000 0.786 19 A CB 0.599 19.538 19.000 -0.102 0.000 1.029 19 A HN 0.390 nan 8.150 nan 0.000 0.495 20 V N 2.334 122.205 119.914 -0.071 0.000 2.334 20 V HA 0.484 4.604 4.120 0.000 0.000 0.281 20 V C 0.490 176.542 176.094 -0.071 0.000 1.016 20 V CA 0.120 62.385 62.300 -0.059 0.000 0.832 20 V CB 1.016 32.807 31.823 -0.054 0.000 0.999 20 V HN 1.127 nan 8.190 nan 0.000 0.439 21 T N 1.347 115.862 114.554 -0.064 0.000 2.918 21 T HA 0.812 5.162 4.350 0.000 0.000 0.286 21 T C -0.151 174.507 174.700 -0.070 0.000 1.026 21 T CA -0.536 61.517 62.100 -0.077 0.000 1.031 21 T CB 1.999 70.825 68.868 -0.071 0.000 1.046 21 T HN 0.682 nan 8.240 nan 0.000 0.479 22 T N -0.309 114.203 114.554 -0.071 0.000 2.907 22 T HA 0.507 4.857 4.350 0.000 0.000 0.292 22 T C -0.447 174.264 174.700 0.017 0.000 1.043 22 T CA -0.923 61.169 62.100 -0.014 0.000 1.003 22 T CB 1.145 70.031 68.868 0.029 0.000 1.084 22 T HN 0.719 nan 8.240 nan 0.000 0.483 23 H N 0.478 119.643 119.070 0.159 0.000 2.603 23 H HA 0.588 5.144 4.556 0.000 0.000 0.370 23 H C 0.550 176.032 175.328 0.256 0.000 1.225 23 H CA 0.012 56.176 56.048 0.192 0.000 1.410 23 H CB 1.234 31.068 29.762 0.120 0.000 1.495 23 H HN 0.989 nan 8.280 nan 0.000 0.602 24 A N 2.274 125.311 122.820 0.362 0.000 2.354 24 A HA 0.473 4.793 4.320 0.000 0.000 0.269 24 A C -1.863 175.828 177.584 0.179 0.000 1.109 24 A CA -0.671 51.504 52.037 0.230 0.000 0.800 24 A CB 0.319 19.186 19.000 -0.222 0.000 1.045 24 A HN 0.745 nan 8.150 nan 0.000 0.489 25 P HA -0.097 nan 4.420 nan 0.000 0.535 25 P C -0.397 177.142 177.300 0.397 0.000 0.627 25 P CA 0.248 63.535 63.100 0.312 0.000 2.509 25 P CB -1.053 30.811 31.700 0.274 0.000 1.141 26 E N 0.611 120.998 120.200 0.312 0.000 2.373 26 E HA 0.394 4.744 4.350 0.000 0.000 0.267 26 E C -0.201 176.498 176.600 0.166 0.000 1.032 26 E CA -0.333 56.195 56.400 0.213 0.000 0.889 26 E CB 1.047 30.840 29.700 0.156 0.000 0.984 26 E HN -0.147 nan 8.360 nan 0.000 0.425 27 V N 4.179 124.127 119.914 0.056 0.000 2.581 27 V HA 0.290 4.410 4.120 0.000 0.000 0.303 27 V C -2.142 173.903 176.094 -0.082 0.000 1.041 27 V CA -2.074 60.194 62.300 -0.054 0.000 0.907 27 V CB 1.559 33.365 31.823 -0.029 0.000 0.994 27 V HN 0.606 nan 8.190 nan 0.000 0.442 28 P HA 0.259 nan 4.420 nan 0.000 0.272 28 P C -2.661 174.580 177.300 -0.098 0.000 1.230 28 P CA -1.100 61.934 63.100 -0.109 0.000 0.788 28 P CB -0.194 31.424 31.700 -0.137 0.000 0.949 29 P HA 0.062 nan 4.420 nan 0.000 0.267 29 P C -0.526 176.727 177.300 -0.077 0.000 1.200 29 P CA 0.246 63.306 63.100 -0.066 0.000 0.772 29 P CB 0.180 31.847 31.700 -0.054 0.000 0.855 30 A N 4.008 126.789 122.820 -0.065 0.000 2.483 30 A HA 0.126 4.446 4.320 0.000 0.000 0.238 30 A C 0.474 178.015 177.584 -0.072 0.000 1.070 30 A CA -0.140 51.858 52.037 -0.064 0.000 0.770 30 A CB -0.443 18.530 19.000 -0.045 0.000 1.008 30 A HN 0.450 nan 8.150 nan 0.000 0.497 31 I N 1.934 122.454 120.570 -0.083 0.000 2.578 31 I HA 0.083 4.253 4.170 0.000 0.000 0.286 31 I C 1.055 177.121 176.117 -0.086 0.000 1.126 31 I CA 1.094 62.334 61.300 -0.099 0.000 1.380 31 I CB -0.667 37.262 38.000 -0.118 0.000 1.408 31 I HN 0.786 nan 8.210 nan 0.000 0.532 32 D N 7.921 128.273 120.400 -0.080 0.000 3.179 32 D HA 0.402 5.042 4.640 0.000 0.000 0.267 32 D C 0.557 176.819 176.300 -0.063 0.000 1.348 32 D CA -0.570 53.396 54.000 -0.056 0.000 0.897 32 D CB 0.135 40.915 40.800 -0.034 0.000 1.062 32 D HN 0.647 nan 8.370 nan 0.000 0.494 33 R N -0.549 119.877 120.500 -0.124 0.000 2.668 33 R HA 0.574 4.915 4.340 0.000 0.000 0.272 33 R C -1.656 174.521 176.300 -0.206 0.000 1.019 33 R CA -0.834 55.146 56.100 -0.200 0.000 0.894 33 R CB 1.447 31.433 30.300 -0.523 0.000 1.228 33 R HN 0.024 nan 8.270 nan 0.000 0.460 34 D N 1.320 121.671 120.400 -0.082 0.000 2.891 34 D HA 0.139 4.779 4.640 0.000 0.000 0.312 34 D C -0.860 175.487 176.300 0.078 0.000 1.354 34 D CA -0.320 53.671 54.000 -0.015 0.000 0.838 34 D CB -0.076 40.751 40.800 0.044 0.000 1.117 34 D HN 0.580 nan 8.370 nan 0.000 0.473 35 Y N -3.033 117.247 120.300 -0.032 0.000 2.544 35 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 35 Y C -3.131 172.743 175.900 -0.045 0.000 1.062 35 Y CA -2.730 55.349 58.100 -0.035 0.000 1.023 35 Y CB 0.363 38.803 38.460 -0.033 0.000 1.308 35 Y HN -0.327 nan 8.280 nan 0.000 0.457 36 P HA 0.524 nan 4.420 nan 0.000 0.271 36 P C -0.928 176.381 177.300 0.016 0.000 1.218 36 P CA 0.119 63.206 63.100 -0.021 0.000 0.780 36 P CB 1.100 32.798 31.700 -0.003 0.000 0.901 37 A N 1.520 124.298 122.820 -0.071 0.000 2.602 37 A HA 0.615 4.935 4.320 0.000 0.000 0.290 37 A C -1.192 176.328 177.584 -0.106 0.000 1.114 37 A CA -0.725 51.282 52.037 -0.050 0.000 0.683 37 A CB 1.290 20.246 19.000 -0.074 0.000 1.281 37 A HN 0.439 nan 8.150 nan 0.000 0.416 38 K N 1.321 121.663 120.400 -0.096 0.000 2.281 38 K HA 0.555 4.875 4.320 0.000 0.000 0.272 38 K C -1.418 175.094 176.600 -0.147 0.000 1.048 38 K CA -0.277 55.925 56.287 -0.140 0.000 0.898 38 K CB 0.812 33.244 32.500 -0.113 0.000 1.128 38 K HN 0.407 nan 8.250 nan 0.000 0.460 39 V N 5.800 125.594 119.914 -0.199 0.000 2.364 39 V HA 0.285 4.405 4.120 0.000 0.000 0.272 39 V C 0.138 176.118 176.094 -0.189 0.000 1.036 39 V CA -0.678 61.510 62.300 -0.186 0.000 0.880 39 V CB 0.947 32.644 31.823 -0.211 0.000 0.991 39 V HN 0.741 nan 8.190 nan 0.000 0.460 40 R N 3.609 124.029 120.500 -0.133 0.000 2.234 40 R HA 0.603 4.943 4.340 0.000 0.000 0.324 40 R C -0.955 175.289 176.300 -0.093 0.000 1.054 40 R CA -0.299 55.736 56.100 -0.109 0.000 0.912 40 R CB 1.420 31.677 30.300 -0.072 0.000 1.030 40 R HN 0.528 nan 8.270 nan 0.000 0.455 41 V N 3.785 123.648 119.914 -0.085 0.000 2.604 41 V HA 0.327 4.447 4.120 0.000 0.000 0.305 41 V C -0.280 175.811 176.094 -0.005 0.000 1.043 41 V CA -0.903 61.365 62.300 -0.054 0.000 0.888 41 V CB 2.042 33.824 31.823 -0.068 0.000 0.995 41 V HN 0.664 nan 8.190 nan 0.000 0.429 42 K N 5.230 125.628 120.400 -0.003 0.000 2.307 42 K HA 0.733 5.053 4.320 0.000 0.000 0.263 42 K C -1.041 175.562 176.600 0.007 0.000 0.973 42 K CA -0.407 55.888 56.287 0.012 0.000 0.846 42 K CB 1.826 34.328 32.500 0.002 0.000 1.100 42 K HN 0.572 nan 8.250 nan 0.000 0.438 43 M N 2.065 121.668 119.600 0.005 0.000 2.395 43 M HA 0.300 4.780 4.480 0.000 0.000 0.307 43 M C -0.889 175.308 176.300 -0.171 0.000 1.091 43 M CA -0.630 54.646 55.300 -0.040 0.000 0.919 43 M CB 2.531 35.129 32.600 -0.002 0.000 1.662 43 M HN 0.558 nan 8.290 nan 0.000 0.440 44 E N 1.891 122.018 120.200 -0.121 0.000 2.248 44 E HA 0.464 4.815 4.350 0.000 0.000 0.267 44 E C -1.228 175.288 176.600 -0.140 0.000 0.877 44 E CA -0.549 55.742 56.400 -0.181 0.000 0.759 44 E CB 1.988 31.640 29.700 -0.081 0.000 1.182 44 E HN 0.699 nan 8.360 nan 0.000 0.418 45 T N 0.728 115.132 114.554 -0.252 0.000 2.749 45 T HA 0.503 4.854 4.350 0.000 0.000 0.287 45 T C -0.413 174.178 174.700 -0.182 0.000 0.970 45 T CA -0.757 61.200 62.100 -0.238 0.000 0.980 45 T CB 1.192 69.853 68.868 -0.346 0.000 0.924 45 T HN 0.227 nan 8.240 nan 0.000 0.456 46 V N 2.387 122.214 119.914 -0.144 0.000 2.709 46 V HA 0.576 4.696 4.120 0.000 0.000 0.308 46 V C -0.938 175.122 176.094 -0.057 0.000 1.062 46 V CA -0.838 61.412 62.300 -0.083 0.000 0.901 46 V CB 1.952 33.757 31.823 -0.031 0.000 1.003 46 V HN 1.008 nan 8.190 nan 0.000 0.425 47 E N 5.394 125.573 120.200 -0.035 0.000 2.200 47 E HA 0.623 4.973 4.350 0.000 0.000 0.283 47 E C -0.989 175.670 176.600 0.098 0.000 1.015 47 E CA -0.596 55.841 56.400 0.063 0.000 0.819 47 E CB 1.475 31.173 29.700 -0.004 0.000 1.081 47 E HN 0.775 nan 8.360 nan 0.000 0.397 48 K N 0.252 120.750 120.400 0.164 0.000 2.546 48 K HA 0.419 4.740 4.320 0.000 0.000 0.264 48 K C -1.098 175.616 176.600 0.189 0.000 0.937 48 K CA -0.899 55.468 56.287 0.132 0.000 0.833 48 K CB 1.457 34.010 32.500 0.087 0.000 1.378 48 K HN 0.111 nan 8.250 nan 0.000 0.432 49 T N 3.056 117.692 114.554 0.137 0.000 2.817 49 T HA 0.460 4.811 4.350 0.000 0.000 0.293 49 T C -0.248 174.560 174.700 0.180 0.000 0.964 49 T CA -0.328 61.863 62.100 0.152 0.000 1.085 49 T CB 0.194 69.107 68.868 0.075 0.000 0.921 49 T HN 0.452 nan 8.240 nan 0.000 0.502 50 M N 1.664 121.450 119.600 0.309 0.000 2.716 50 M HA 0.451 4.931 4.480 0.000 0.000 0.278 50 M C -0.446 176.019 176.300 0.275 0.000 1.281 50 M CA -1.068 54.373 55.300 0.235 0.000 0.814 50 M CB 2.457 35.149 32.600 0.154 0.000 1.719 50 M HN 0.312 nan 8.290 nan 0.000 0.457 51 K N 1.078 121.555 120.400 0.129 0.000 2.258 51 K HA 0.224 4.544 4.320 0.000 0.000 0.284 51 K C 0.370 177.076 176.600 0.176 0.000 1.051 51 K CA -0.189 56.152 56.287 0.090 0.000 0.923 51 K CB 1.055 33.546 32.500 -0.014 0.000 1.046 51 K HN 0.592 nan 8.250 nan 0.000 0.474 52 M N 2.749 122.398 119.600 0.082 0.000 2.325 52 M HA 0.129 4.609 4.480 0.000 0.000 0.265 52 M C -0.292 175.936 176.300 -0.120 0.000 1.094 52 M CA 1.412 56.661 55.300 -0.086 0.000 1.161 52 M CB 0.199 32.498 32.600 -0.502 0.000 1.358 52 M HN 0.667 nan 8.290 nan 0.000 0.446 53 D N -1.098 119.256 120.400 -0.076 0.000 2.677 53 D HA 0.141 4.782 4.640 0.000 0.000 0.298 53 D C -1.681 174.631 176.300 0.019 0.000 1.250 53 D CA -0.478 53.526 54.000 0.007 0.000 0.888 53 D CB 0.948 41.808 40.800 0.101 0.000 1.397 53 D HN 0.168 nan 8.370 nan 0.000 0.461 54 D N -0.172 120.249 120.400 0.034 0.000 2.472 54 D HA 0.263 4.903 4.640 0.000 0.000 0.248 54 D C 0.950 177.268 176.300 0.030 0.000 1.174 54 D CA 1.581 55.596 54.000 0.025 0.000 0.883 54 D CB 0.313 41.128 40.800 0.026 0.000 1.149 54 D HN 0.652 nan 8.370 nan 0.000 0.488 55 G N 2.751 111.564 108.800 0.021 0.000 2.189 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 55 G C 0.263 175.181 174.900 0.030 0.000 0.975 55 G CA 0.442 45.556 45.100 0.024 0.000 0.644 55 G HN 0.548 nan 8.290 nan 0.000 0.537 56 V N 0.874 120.804 119.914 0.027 0.000 2.384 56 V HA 0.568 4.688 4.120 0.000 0.000 0.287 56 V C 0.119 176.217 176.094 0.007 0.000 1.020 56 V CA -0.762 61.549 62.300 0.019 0.000 0.850 56 V CB 1.656 33.488 31.823 0.015 0.000 0.987 56 V HN 0.378 nan 8.190 nan 0.000 0.436 57 E N 3.098 123.313 120.200 0.025 0.000 2.221 57 E HA 0.626 4.977 4.350 0.000 0.000 0.268 57 E C -1.751 174.886 176.600 0.061 0.000 0.933 57 E CA -0.758 55.673 56.400 0.052 0.000 0.809 57 E CB 2.912 32.638 29.700 0.043 0.000 1.190 57 E HN 0.628 nan 8.360 nan 0.000 0.406 58 Y N 0.577 120.806 120.300 -0.119 0.000 2.504 58 Y HA 0.349 4.900 4.550 0.000 0.000 0.344 58 Y C -1.070 174.689 175.900 -0.235 0.000 1.023 58 Y CA -1.137 56.781 58.100 -0.302 0.000 1.020 58 Y CB 1.576 39.614 38.460 -0.703 0.000 1.282 58 Y HN 0.354 nan 8.280 nan 0.000 0.454 59 R N 4.556 124.628 120.500 -0.714 0.000 2.419 59 R HA 0.292 4.633 4.340 0.000 0.000 0.305 59 R C -1.945 174.143 176.300 -0.353 0.000 1.242 59 R CA -0.108 55.777 56.100 -0.358 0.000 1.105 59 R CB -0.917 29.209 30.300 -0.289 0.000 1.116 59 R HN 0.545 nan 8.270 nan 0.000 0.523 60 Y N 2.204 122.537 120.300 0.056 0.000 2.301 60 Y HA 0.248 4.798 4.550 0.001 0.000 0.328 60 Y C 0.034 176.088 175.900 0.256 0.000 1.242 60 Y CA 0.009 58.209 58.100 0.168 0.000 1.323 60 Y CB 0.730 39.298 38.460 0.180 0.000 1.266 60 Y HN 0.364 nan 8.280 nan 0.000 0.527 61 W N 2.359 123.719 121.300 0.099 0.000 2.318 61 W HA 0.452 5.113 4.660 0.000 0.000 0.315 61 W C -0.308 176.100 176.519 -0.185 0.000 1.033 61 W CA -1.500 55.782 57.345 -0.104 0.000 1.275 61 W CB 1.215 30.577 29.460 -0.164 0.000 1.250 61 W HN 0.470 nan 8.180 nan 0.000 0.421 62 T N -0.467 114.071 114.554 -0.026 0.000 2.930 62 T HA 0.730 5.080 4.350 0.000 0.000 0.290 62 T C -1.093 173.487 174.700 -0.200 0.000 1.052 62 T CA -0.616 61.421 62.100 -0.106 0.000 1.017 62 T CB 1.736 70.614 68.868 0.017 0.000 1.137 62 T HN -0.059 nan 8.240 nan 0.000 0.511 63 F N 1.870 121.844 119.950 0.041 0.000 2.334 63 F HA 0.371 4.898 4.527 0.000 0.000 0.367 63 F C 0.719 176.574 175.800 0.091 0.000 1.115 63 F CA -0.853 57.189 58.000 0.071 0.000 1.116 63 F CB 0.188 39.317 39.000 0.215 0.000 1.230 63 F HN 0.766 nan 8.300 nan 0.000 0.484 64 D N 2.692 123.228 120.400 0.226 0.000 2.870 64 D HA -0.193 4.447 4.640 0.000 0.000 0.228 64 D C 1.315 177.762 176.300 0.246 0.000 1.147 64 D CA 1.274 55.396 54.000 0.204 0.000 0.757 64 D CB -1.060 39.859 40.800 0.199 0.000 1.091 64 D HN 1.014 nan 8.370 nan 0.000 0.429 65 G N -0.575 108.309 108.800 0.139 0.000 2.217 65 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 65 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 65 G C 0.009 174.929 174.900 0.034 0.000 0.990 65 G CA 0.622 45.766 45.100 0.073 0.000 0.627 65 G HN 0.574 nan 8.290 nan 0.000 0.522 66 D N -1.549 118.909 120.400 0.095 0.000 2.692 66 D HA 0.581 5.221 4.640 0.000 0.000 0.303 66 D C -0.836 175.482 176.300 0.030 0.000 1.278 66 D CA -0.031 53.984 54.000 0.026 0.000 0.852 66 D CB 1.781 42.599 40.800 0.031 0.000 1.375 66 D HN 0.403 nan 8.370 nan 0.000 0.453 67 V N 2.714 122.589 119.914 -0.065 0.000 2.448 67 V HA 0.486 4.606 4.120 0.000 0.000 0.295 67 V C -1.963 174.112 176.094 -0.032 0.000 1.025 67 V CA -1.212 61.030 62.300 -0.096 0.000 0.859 67 V CB 1.649 33.360 31.823 -0.188 0.000 0.988 67 V HN 0.400 nan 8.190 nan 0.000 0.431 68 P HA 0.303 nan 4.420 nan 0.000 0.293 68 P C 0.262 177.662 177.300 0.166 0.000 1.304 68 P CA -0.100 63.024 63.100 0.040 0.000 0.767 68 P CB 1.066 32.799 31.700 0.056 0.000 1.247 69 G N 0.081 109.040 108.800 0.266 0.000 2.683 69 G HA2 0.143 4.104 3.960 0.000 0.000 0.260 69 G HA3 0.143 4.104 3.960 0.000 0.000 0.260 69 G C -0.087 175.047 174.900 0.390 0.000 1.238 69 G CA -0.648 44.694 45.100 0.403 0.000 0.934 69 G HN 0.402 nan 8.290 nan 0.000 0.534 70 R N -0.582 120.071 120.500 0.254 0.000 2.537 70 R HA 0.132 4.472 4.340 0.000 0.000 0.280 70 R C 0.603 177.006 176.300 0.171 0.000 1.058 70 R CA -0.149 56.017 56.100 0.110 0.000 1.057 70 R CB 0.664 30.894 30.300 -0.118 0.000 0.973 70 R HN 0.541 nan 8.270 nan 0.000 0.438 71 M N 3.853 123.429 119.600 -0.041 0.000 2.200 71 M HA 0.217 4.697 4.480 0.000 0.000 0.355 71 M C -0.900 175.302 176.300 -0.163 0.000 1.283 71 M CA 0.256 55.350 55.300 -0.343 0.000 1.124 71 M CB 0.520 32.530 32.600 -0.983 0.000 1.625 71 M HN 0.479 nan 8.290 nan 0.000 0.463 72 I N 4.604 125.127 120.570 -0.079 0.000 2.460 72 I HA 0.486 4.656 4.170 0.000 0.000 0.298 72 I C -0.274 175.766 176.117 -0.129 0.000 0.989 72 I CA -0.655 60.599 61.300 -0.076 0.000 1.173 72 I CB 1.810 39.800 38.000 -0.017 0.000 1.338 72 I HN 0.678 nan 8.210 nan 0.000 0.456 73 R N 5.788 126.200 120.500 -0.146 0.000 2.483 73 R HA 0.699 5.039 4.340 0.000 0.000 0.303 73 R C -1.370 174.845 176.300 -0.142 0.000 0.987 73 R CA -0.465 55.536 56.100 -0.165 0.000 0.881 73 R CB 1.607 31.788 30.300 -0.198 0.000 1.177 73 R HN 0.593 nan 8.270 nan 0.000 0.451 74 V N 0.452 120.290 119.914 -0.127 0.000 3.156 74 V HA 0.703 4.823 4.120 0.000 0.000 0.311 74 V C -0.883 175.142 176.094 -0.115 0.000 1.208 74 V CA -1.273 60.945 62.300 -0.137 0.000 1.063 74 V CB 1.889 33.613 31.823 -0.165 0.000 1.098 74 V HN 0.764 nan 8.190 nan 0.000 0.452 75 R N 0.451 120.874 120.500 -0.128 0.000 2.532 75 R HA 0.416 4.756 4.340 0.000 0.000 0.295 75 R C 0.039 176.289 176.300 -0.084 0.000 0.968 75 R CA -0.492 55.545 56.100 -0.106 0.000 0.916 75 R CB 1.468 31.685 30.300 -0.138 0.000 1.124 75 R HN 1.018 nan 8.270 nan 0.000 0.463 76 E N 2.206 122.378 120.200 -0.046 0.000 2.558 76 E HA -0.035 4.315 4.350 0.000 0.000 0.255 76 E C 0.242 176.815 176.600 -0.045 0.000 0.968 76 E CA 1.536 57.922 56.400 -0.023 0.000 0.939 76 E CB 0.201 29.903 29.700 0.003 0.000 0.921 76 E HN 0.882 nan 8.360 nan 0.000 0.477 77 G N 4.038 112.808 108.800 -0.051 0.000 2.213 77 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 77 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 77 G C -0.093 174.749 174.900 -0.096 0.000 0.992 77 G CA 0.067 45.132 45.100 -0.059 0.000 0.632 77 G HN 0.637 nan 8.290 nan 0.000 0.511 78 D N 0.934 121.255 120.400 -0.132 0.000 2.357 78 D HA 0.527 5.167 4.640 0.000 0.000 0.242 78 D C 0.385 176.535 176.300 -0.249 0.000 1.153 78 D CA 0.699 54.590 54.000 -0.181 0.000 0.918 78 D CB 0.861 41.535 40.800 -0.210 0.000 1.181 78 D HN 0.049 nan 8.370 nan 0.000 0.435 79 T N 0.721 115.110 114.554 -0.274 0.000 2.758 79 T HA 0.371 4.721 4.350 0.000 0.000 0.285 79 T C -0.287 174.124 174.700 -0.482 0.000 0.981 79 T CA -0.607 61.277 62.100 -0.361 0.000 0.965 79 T CB 0.924 69.641 68.868 -0.252 0.000 0.927 79 T HN -0.037 nan 8.240 nan 0.000 0.448 80 V N 4.227 123.657 119.914 -0.807 0.000 2.364 80 V HA 0.346 4.466 4.120 0.000 0.000 0.272 80 V C 0.385 176.039 176.094 -0.733 0.000 1.036 80 V CA -0.702 61.087 62.300 -0.852 0.000 0.880 80 V CB 1.096 32.117 31.823 -1.338 0.000 0.991 80 V HN 0.834 nan 8.190 nan 0.000 0.460 81 E N 4.508 124.446 120.200 -0.437 0.000 2.109 81 E HA 0.503 4.853 4.350 0.000 0.000 0.278 81 E C -1.356 175.132 176.600 -0.188 0.000 0.954 81 E CA -0.467 55.747 56.400 -0.311 0.000 0.779 81 E CB 1.648 31.228 29.700 -0.200 0.000 1.093 81 E HN 0.505 nan 8.360 nan 0.000 0.401 82 V N 4.837 124.686 119.914 -0.109 0.000 2.394 82 V HA 0.207 4.328 4.120 0.000 0.000 0.282 82 V C -0.019 176.193 176.094 0.197 0.000 1.031 82 V CA -0.591 61.771 62.300 0.104 0.000 0.881 82 V CB 1.441 33.463 31.823 0.332 0.000 0.982 82 V HN 0.726 nan 8.190 nan 0.000 0.451 83 E N 4.252 124.547 120.200 0.158 0.000 2.035 83 E HA 0.309 4.659 4.350 0.000 0.000 0.271 83 E C -1.524 175.205 176.600 0.215 0.000 0.953 83 E CA -0.531 55.966 56.400 0.160 0.000 0.777 83 E CB 0.720 30.467 29.700 0.079 0.000 1.104 83 E HN 0.565 nan 8.360 nan 0.000 0.408 84 F N 3.205 123.226 119.950 0.118 0.000 2.391 84 F HA 0.309 4.837 4.527 0.001 0.000 0.359 84 F C -0.665 175.184 175.800 0.082 0.000 1.122 84 F CA -0.297 57.772 58.000 0.114 0.000 1.120 84 F CB 1.133 40.216 39.000 0.139 0.000 1.142 84 F HN 0.167 nan 8.300 nan 0.000 0.483 85 S N 4.857 120.399 115.700 -0.263 0.000 2.473 85 S HA 0.288 4.758 4.470 0.000 0.000 0.307 85 S C -0.941 173.505 174.600 -0.257 0.000 1.094 85 S CA -0.830 57.278 58.200 -0.152 0.000 1.070 85 S CB 1.224 64.374 63.200 -0.083 0.000 1.019 85 S HN 0.607 nan 8.310 nan 0.000 0.480 86 N N 2.498 121.136 118.700 -0.103 0.000 2.426 86 N HA 0.172 4.913 4.740 0.000 0.000 0.257 86 N C -0.393 175.082 175.510 -0.058 0.000 1.002 86 N CA -0.484 52.520 53.050 -0.076 0.000 0.942 86 N CB 0.382 38.873 38.487 0.005 0.000 1.112 86 N HN 0.680 nan 8.380 nan 0.000 0.499 87 N N 3.685 122.345 118.700 -0.067 0.000 2.293 87 N HA -0.014 4.726 4.740 0.000 0.000 0.253 87 N C -1.608 173.879 175.510 -0.039 0.000 1.248 87 N CA -0.857 52.164 53.050 -0.048 0.000 0.845 87 N CB 0.849 39.307 38.487 -0.047 0.000 1.073 87 N HN 0.421 nan 8.380 nan 0.000 0.464 88 P HA -0.153 nan 4.420 nan 0.000 0.220 88 P C 0.466 177.748 177.300 -0.029 0.000 1.144 88 P CA 1.175 64.260 63.100 -0.025 0.000 0.800 88 P CB 0.120 31.809 31.700 -0.017 0.000 0.772 89 S N -3.270 112.412 115.700 -0.030 0.000 2.575 89 S HA 0.138 4.608 4.470 0.000 0.000 0.215 89 S C 0.918 175.491 174.600 -0.045 0.000 0.966 89 S CA -0.307 57.875 58.200 -0.029 0.000 0.911 89 S CB -0.722 62.467 63.200 -0.018 0.000 0.780 89 S HN -0.084 nan 8.310 nan 0.000 0.514 90 S N 2.634 118.297 115.700 -0.062 0.000 2.573 90 S HA 0.229 4.700 4.470 0.000 0.000 0.277 90 S C 1.427 175.950 174.600 -0.128 0.000 1.346 90 S CA 0.256 58.395 58.200 -0.101 0.000 1.034 90 S CB 1.064 64.215 63.200 -0.082 0.000 0.879 90 S HN 0.704 nan 8.310 nan 0.000 0.528 91 T N -1.956 112.487 114.554 -0.184 0.000 3.044 91 T HA 0.293 4.643 4.350 0.000 0.000 0.250 91 T C 0.447 175.015 174.700 -0.220 0.000 1.081 91 T CA 0.238 62.244 62.100 -0.157 0.000 1.040 91 T CB -0.470 68.338 68.868 -0.100 0.000 0.962 91 T HN 0.557 nan 8.240 nan 0.000 0.506 92 V N -3.202 116.481 119.914 -0.385 0.000 3.181 92 V HA 0.762 4.882 4.120 0.000 0.000 0.308 92 V C -3.349 172.387 176.094 -0.597 0.000 1.214 92 V CA -3.141 58.900 62.300 -0.433 0.000 1.053 92 V CB 1.598 33.125 31.823 -0.494 0.000 1.069 92 V HN -0.192 nan 8.190 nan 0.000 0.441 93 P HA 0.470 nan 4.420 nan 0.000 0.274 93 P C -1.142 175.666 177.300 -0.821 0.000 1.256 93 P CA 0.172 62.883 63.100 -0.649 0.000 0.795 93 P CB 0.233 31.417 31.700 -0.860 0.000 1.038 94 H N 0.248 119.130 119.070 -0.312 0.000 3.046 94 H HA 0.388 4.944 4.556 0.000 0.000 0.363 94 H C -0.257 175.056 175.328 -0.025 0.000 1.203 94 H CA -0.390 55.597 56.048 -0.101 0.000 1.169 94 H CB 1.967 31.757 29.762 0.047 0.000 1.851 94 H HN 0.532 nan 8.280 nan 0.000 0.546 95 N N 0.039 118.781 118.700 0.071 0.000 3.387 95 N HA 0.536 5.276 4.740 0.000 0.000 0.322 95 N C -1.524 173.845 175.510 -0.235 0.000 1.588 95 N CA -0.787 52.054 53.050 -0.349 0.000 0.778 95 N CB 1.847 40.178 38.487 -0.261 0.000 1.883 95 N HN 0.308 nan 8.380 nan 0.000 0.628 96 V N -0.486 119.143 119.914 -0.476 0.000 2.777 96 V HA 0.474 4.595 4.120 0.000 0.000 0.306 96 V C -1.945 173.874 176.094 -0.457 0.000 1.112 96 V CA -0.622 61.464 62.300 -0.357 0.000 0.917 96 V CB 1.683 33.171 31.823 -0.559 0.000 1.018 96 V HN 0.916 nan 8.190 nan 0.000 0.426 97 D N 5.903 126.044 120.400 -0.432 0.000 2.414 97 D HA 0.390 5.030 4.640 0.000 0.000 0.232 97 D C -1.065 174.996 176.300 -0.398 0.000 1.070 97 D CA -0.151 53.628 54.000 -0.369 0.000 0.839 97 D CB 0.877 41.457 40.800 -0.366 0.000 1.079 97 D HN 0.315 nan 8.370 nan 0.000 0.521 98 F N 2.628 122.474 119.950 -0.174 0.000 2.411 98 F HA 0.256 4.784 4.527 0.000 0.000 0.355 98 F C 1.873 177.636 175.800 -0.061 0.000 1.117 98 F CA -0.531 57.383 58.000 -0.143 0.000 1.139 98 F CB 1.195 39.959 39.000 -0.394 0.000 1.120 98 F HN 0.508 nan 8.300 nan 0.000 0.493 99 H N 1.879 121.008 119.070 0.099 0.000 2.545 99 H HA -0.040 4.516 4.556 0.001 0.000 0.282 99 H C 1.735 176.928 175.328 -0.225 0.000 1.020 99 H CA 0.499 56.580 56.048 0.055 0.000 1.243 99 H CB 0.494 30.407 29.762 0.253 0.000 1.377 99 H HN 0.755 nan 8.280 nan 0.000 0.581 100 A N 0.844 123.544 122.820 -0.201 0.000 2.178 100 A HA 0.344 4.664 4.320 0.000 0.000 0.211 100 A C 1.260 178.586 177.584 -0.430 0.000 1.157 100 A CA 0.318 51.952 52.037 -0.671 0.000 0.780 100 A CB 0.133 18.982 19.000 -0.252 0.000 0.828 100 A HN 0.275 nan 8.150 nan 0.000 0.476 101 A N -0.335 122.206 122.820 -0.466 0.000 2.306 101 A HA 0.587 4.908 4.320 0.000 0.000 0.314 101 A C -0.023 177.435 177.584 -0.209 0.000 1.164 101 A CA -0.149 51.570 52.037 -0.529 0.000 0.822 101 A CB 0.293 18.715 19.000 -0.963 0.000 1.130 101 A HN 0.115 nan 8.150 nan 0.000 0.496 102 T N 1.336 115.834 114.554 -0.093 0.000 2.756 102 T HA 0.682 5.032 4.350 0.000 0.000 0.290 102 T C 0.219 174.918 174.700 -0.002 0.000 0.985 102 T CA 0.629 62.705 62.100 -0.040 0.000 0.955 102 T CB 0.880 69.738 68.868 -0.016 0.000 0.930 102 T HN 1.887 nan 8.240 nan 0.000 0.451 103 G N 2.267 111.063 108.800 -0.006 0.000 2.339 103 G HA2 0.235 4.195 3.960 0.000 0.000 0.381 103 G HA3 0.235 4.195 3.960 0.000 0.000 0.381 103 G C -0.981 173.920 174.900 0.001 0.000 1.400 103 G CA -1.237 43.872 45.100 0.015 0.000 1.002 103 G HN 0.618 nan 8.290 nan 0.000 0.633 104 Q N 0.137 119.938 119.800 0.000 0.000 3.645 104 Q HA 0.325 4.666 4.340 0.000 0.000 0.393 104 Q C 1.671 177.645 176.000 -0.042 0.000 1.026 104 Q CA 2.637 58.428 55.803 -0.020 0.000 1.285 104 Q CB -0.503 28.221 28.738 -0.023 0.000 1.038 104 Q HN 2.567 nan 8.270 nan 0.000 0.464 105 G N 3.289 112.065 108.800 -0.040 0.000 2.337 105 G HA2 -0.243 3.718 3.960 0.000 0.000 0.290 105 G HA3 -0.243 3.718 3.960 0.000 0.000 0.290 105 G C 0.874 175.734 174.900 -0.067 0.000 1.003 105 G CA 0.800 45.871 45.100 -0.048 0.000 0.825 105 G HN 1.974 nan 8.290 nan 0.000 0.509 106 G N -1.578 107.190 108.800 -0.053 0.000 2.258 106 G HA2 0.223 4.184 3.960 0.000 0.000 0.274 106 G HA3 0.223 4.184 3.960 0.000 0.000 0.274 106 G C 1.887 176.754 174.900 -0.055 0.000 1.021 106 G CA 0.907 45.974 45.100 -0.055 0.000 0.798 106 G HN 2.602 nan 8.290 nan 0.000 0.507 107 G N -2.116 106.606 108.800 -0.130 0.000 2.179 107 G HA2 0.134 4.094 3.960 0.000 0.000 0.220 107 G HA3 0.134 4.094 3.960 0.000 0.000 0.220 107 G C 1.549 176.120 174.900 -0.550 0.000 0.990 107 G CA 1.145 45.961 45.100 -0.473 0.000 0.646 107 G HN 1.962 nan 8.290 nan 0.000 0.517 108 A N 0.558 123.197 122.820 -0.301 0.000 1.883 108 A HA 0.339 4.659 4.320 0.000 0.000 0.217 108 A C 2.835 180.306 177.584 -0.187 0.000 1.186 108 A CA 3.007 54.904 52.037 -0.233 0.000 0.624 108 A CB -0.909 18.018 19.000 -0.121 0.000 0.822 108 A HN 1.806 nan 8.150 nan 0.000 0.444 109 A N -0.271 122.447 122.820 -0.169 0.000 1.877 109 A HA 0.191 4.511 4.320 0.000 0.000 0.216 109 A C 2.475 179.978 177.584 -0.135 0.000 1.186 109 A CA 2.040 54.002 52.037 -0.125 0.000 0.620 109 A CB -1.012 17.923 19.000 -0.109 0.000 0.822 109 A HN 1.128 nan 8.150 nan 0.000 0.443 110 A N -0.557 122.114 122.820 -0.249 0.000 2.067 110 A HA 0.019 4.339 4.320 0.000 0.000 0.219 110 A C 2.027 179.448 177.584 -0.273 0.000 1.158 110 A CA 2.037 53.926 52.037 -0.248 0.000 0.661 110 A CB -0.857 17.943 19.000 -0.333 0.000 0.801 110 A HN 0.769 nan 8.150 nan 0.000 0.452 111 T N -4.465 109.846 114.554 -0.406 0.000 3.134 111 T HA 0.296 4.647 4.350 0.000 0.000 0.260 111 T C 0.168 174.690 174.700 -0.296 0.000 1.027 111 T CA -0.497 61.341 62.100 -0.435 0.000 0.913 111 T CB -0.634 67.727 68.868 -0.845 0.000 1.046 111 T HN 0.166 nan 8.240 nan 0.000 0.553 112 F N 3.874 123.683 119.950 -0.235 0.000 2.538 112 F HA 0.342 4.870 4.527 0.001 0.000 0.382 112 F C -0.261 175.520 175.800 -0.031 0.000 1.069 112 F CA 0.366 58.287 58.000 -0.131 0.000 1.138 112 F CB -0.002 38.931 39.000 -0.110 0.000 1.068 112 F HN 0.024 nan 8.300 nan 0.000 0.556 113 T N 6.588 120.957 114.554 -0.309 0.000 2.840 113 T HA 0.662 5.012 4.350 0.000 0.000 0.287 113 T C -0.085 174.480 174.700 -0.225 0.000 0.991 113 T CA -0.540 61.502 62.100 -0.097 0.000 0.964 113 T CB 1.221 70.213 68.868 0.206 0.000 0.954 113 T HN 0.747 nan 8.240 nan 0.000 0.438 114 A N 4.722 127.451 122.820 -0.151 0.000 2.346 114 A HA 0.664 4.984 4.320 0.000 0.000 0.252 114 A C -2.427 175.106 177.584 -0.084 0.000 1.089 114 A CA -1.524 50.429 52.037 -0.140 0.000 0.797 114 A CB -0.387 18.587 19.000 -0.044 0.000 1.047 114 A HN 0.495 nan 8.150 nan 0.000 0.494 115 P HA 0.230 nan 4.420 nan 0.000 0.266 115 P C 0.943 178.223 177.300 -0.034 0.000 1.195 115 P CA 1.957 65.019 63.100 -0.063 0.000 0.768 115 P CB 0.516 32.172 31.700 -0.074 0.000 0.838 116 G N 1.168 109.952 108.800 -0.026 0.000 2.189 116 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 116 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 116 G C 0.340 175.240 174.900 -0.000 0.000 0.975 116 G CA 0.087 45.180 45.100 -0.013 0.000 0.644 116 G HN 0.742 nan 8.290 nan 0.000 0.537 117 R N -0.117 120.387 120.500 0.006 0.000 2.828 117 R HA 0.708 5.048 4.340 0.000 0.000 0.264 117 R C -0.988 175.341 176.300 0.048 0.000 1.022 117 R CA -0.064 56.053 56.100 0.028 0.000 1.021 117 R CB 1.289 31.610 30.300 0.035 0.000 1.163 117 R HN 0.085 nan 8.270 nan 0.000 0.494 118 T N 0.955 115.550 114.554 0.069 0.000 2.886 118 T HA 0.391 4.741 4.350 0.000 0.000 0.292 118 T C -1.126 173.655 174.700 0.136 0.000 1.012 118 T CA -0.468 61.691 62.100 0.099 0.000 0.982 118 T CB 1.780 70.690 68.868 0.070 0.000 1.018 118 T HN 0.498 nan 8.240 nan 0.000 0.451 119 S N 1.281 117.107 115.700 0.210 0.000 2.568 119 S HA 0.833 5.303 4.470 0.000 0.000 0.302 119 S C -0.517 174.222 174.600 0.231 0.000 1.082 119 S CA -0.693 57.628 58.200 0.201 0.000 1.009 119 S CB 1.840 65.157 63.200 0.194 0.000 1.069 119 S HN 0.691 nan 8.310 nan 0.000 0.500 120 T N 2.719 117.397 114.554 0.205 0.000 2.916 120 T HA 0.706 5.056 4.350 0.000 0.000 0.298 120 T C -1.269 173.610 174.700 0.299 0.000 1.031 120 T CA -0.498 61.735 62.100 0.222 0.000 0.993 120 T CB 0.686 69.634 68.868 0.133 0.000 1.045 120 T HN 0.567 nan 8.240 nan 0.000 0.454 121 F N 0.974 120.968 119.950 0.072 0.000 2.719 121 F HA 0.742 5.269 4.527 0.000 0.000 0.309 121 F C -1.313 174.522 175.800 0.057 0.000 1.138 121 F CA -0.834 57.204 58.000 0.064 0.000 0.943 121 F CB 1.075 40.120 39.000 0.075 0.000 1.304 121 F HN 0.594 nan 8.300 nan 0.000 0.445 122 S N 2.280 117.558 115.700 -0.703 0.000 2.569 122 S HA 0.910 5.380 4.470 0.000 0.000 0.280 122 S C -1.327 172.878 174.600 -0.659 0.000 1.111 122 S CA -0.608 57.117 58.200 -0.791 0.000 0.887 122 S CB 2.170 65.127 63.200 -0.405 0.000 1.095 122 S HN 1.469 nan 8.310 nan 0.000 0.476 123 F N -1.009 118.546 119.950 -0.658 0.000 2.645 123 F HA 0.752 5.280 4.527 0.000 0.000 0.310 123 F C -0.958 174.670 175.800 -0.287 0.000 1.102 123 F CA -1.128 56.643 58.000 -0.381 0.000 0.952 123 F CB 1.611 40.424 39.000 -0.312 0.000 1.326 123 F HN 0.736 nan 8.300 nan 0.000 0.456 124 K N 2.215 122.588 120.400 -0.045 0.000 2.234 124 K HA 0.714 5.034 4.320 0.000 0.000 0.277 124 K C -0.495 176.116 176.600 0.019 0.000 1.038 124 K CA -0.735 55.478 56.287 -0.124 0.000 0.888 124 K CB 1.383 33.843 32.500 -0.066 0.000 1.091 124 K HN 0.958 nan 8.250 nan 0.000 0.467 125 A N 6.444 129.209 122.820 -0.093 0.000 2.785 125 A HA 0.122 4.442 4.320 0.000 0.000 0.294 125 A C 0.917 178.502 177.584 0.002 0.000 1.597 125 A CA -0.133 51.919 52.037 0.024 0.000 1.283 125 A CB -0.548 18.425 19.000 -0.045 0.000 1.088 125 A HN 0.955 nan 8.150 nan 0.000 0.568 126 L N 0.428 121.661 121.223 0.017 0.000 2.109 126 L HA -0.096 4.244 4.340 0.000 0.000 0.207 126 L C 1.155 178.040 176.870 0.026 0.000 1.086 126 L CA 1.054 55.900 54.840 0.010 0.000 0.760 126 L CB -0.234 41.830 42.059 0.010 0.000 0.910 126 L HN 0.663 nan 8.230 nan 0.000 0.437 127 Q N 0.067 119.890 119.800 0.038 0.000 2.353 127 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 127 Q C -2.340 173.780 176.000 0.199 0.000 1.045 127 Q CA -2.121 53.743 55.803 0.102 0.000 0.811 127 Q CB 2.196 31.006 28.738 0.121 0.000 1.305 127 Q HN -0.100 nan 8.270 nan 0.000 0.447 128 P HA 0.359 nan 4.420 nan 0.000 0.274 128 P C -0.224 177.212 177.300 0.226 0.000 1.237 128 P CA 0.193 63.399 63.100 0.176 0.000 0.793 128 P CB 1.111 32.868 31.700 0.095 0.000 0.977 129 G N 0.240 109.102 108.800 0.103 0.000 2.368 129 G HA2 0.255 4.215 3.960 0.000 0.000 0.302 129 G HA3 0.255 4.215 3.960 0.000 0.000 0.302 129 G C -2.360 172.305 174.900 -0.391 0.000 1.329 129 G CA -0.764 44.202 45.100 -0.224 0.000 0.935 129 G HN 0.610 nan 8.290 nan 0.000 0.590 130 L N 1.020 121.918 121.223 -0.542 0.000 2.277 130 L HA 0.790 5.130 4.340 0.000 0.000 0.284 130 L C -1.182 175.435 176.870 -0.421 0.000 1.028 130 L CA -1.131 53.520 54.840 -0.316 0.000 0.835 130 L CB 0.143 42.126 42.059 -0.126 0.000 1.215 130 L HN 0.500 nan 8.230 nan 0.000 0.425 131 Y N 4.418 124.777 120.300 0.100 0.000 2.409 131 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 131 Y C 0.116 176.092 175.900 0.126 0.000 1.033 131 Y CA -0.780 57.410 58.100 0.151 0.000 1.094 131 Y CB 1.584 40.164 38.460 0.201 0.000 1.210 131 Y HN 0.420 nan 8.280 nan 0.000 0.456 132 I N 3.287 123.979 120.570 0.203 0.000 2.532 132 I HA 0.177 4.347 4.170 0.000 0.000 0.292 132 I C -0.841 175.237 176.117 -0.066 0.000 1.014 132 I CA -0.464 60.828 61.300 -0.014 0.000 1.340 132 I CB 0.455 38.371 38.000 -0.140 0.000 1.422 132 I HN 0.510 nan 8.210 nan 0.000 0.528 133 Y N 4.403 124.673 120.300 -0.050 0.000 2.477 133 Y HA 0.824 5.374 4.550 0.000 0.000 0.347 133 Y C -0.970 174.906 175.900 -0.041 0.000 0.981 133 Y CA -1.142 56.819 58.100 -0.232 0.000 1.033 133 Y CB 0.891 39.133 38.460 -0.363 0.000 1.245 133 Y HN 0.730 nan 8.280 nan 0.000 0.455 134 H N 0.348 119.526 119.070 0.181 0.000 3.017 134 H HA 0.535 5.091 4.556 0.000 0.000 0.346 134 H C -1.425 174.129 175.328 0.376 0.000 1.286 134 H CA -1.587 54.689 56.048 0.380 0.000 1.120 134 H CB 0.862 30.770 29.762 0.243 0.000 1.860 134 H HN 1.091 nan 8.280 nan 0.000 0.542 135 C N 1.355 121.008 119.300 0.589 0.000 2.644 135 C HA 0.689 5.149 4.460 0.000 0.000 0.417 135 C C 1.220 176.418 174.990 0.348 0.000 1.304 135 C CA 0.580 59.829 59.018 0.385 0.000 2.035 135 C CB -1.144 26.783 27.740 0.311 0.000 2.673 135 C HN 0.899 nan 8.230 nan 0.000 0.602 136 A N 5.216 128.121 122.820 0.143 0.000 2.705 136 A HA 0.481 4.801 4.320 0.000 0.000 0.294 136 A C -0.190 177.394 177.584 0.000 0.000 1.039 136 A CA -0.084 52.026 52.037 0.122 0.000 1.005 136 A CB 0.015 19.074 19.000 0.099 0.000 1.192 136 A HN 0.706 nan 8.150 nan 0.000 0.513 137 V N 1.295 121.091 119.914 -0.198 0.000 2.546 137 V HA 0.528 4.648 4.120 0.000 0.000 0.284 137 V C 0.976 176.965 176.094 -0.176 0.000 1.050 137 V CA -0.225 61.915 62.300 -0.266 0.000 0.981 137 V CB 1.273 32.734 31.823 -0.604 0.000 0.990 137 V HN 0.639 nan 8.190 nan 0.000 0.474 138 A N 7.811 130.645 122.820 0.024 0.000 2.477 138 A HA 0.491 4.811 4.320 0.000 0.000 0.246 138 A C -1.861 175.848 177.584 0.208 0.000 1.078 138 A CA -0.853 51.248 52.037 0.107 0.000 0.770 138 A CB -0.238 18.811 19.000 0.082 0.000 1.011 138 A HN 0.699 nan 8.150 nan 0.000 0.494 139 P HA 0.201 nan 4.420 nan 0.000 0.287 139 P C 0.977 178.420 177.300 0.237 0.000 1.307 139 P CA -0.354 62.859 63.100 0.188 0.000 0.777 139 P CB 1.115 32.901 31.700 0.143 0.000 0.883 140 V N 4.317 124.326 119.914 0.159 0.000 2.250 140 V HA -0.279 3.842 4.120 0.000 0.000 0.250 140 V C 2.755 178.931 176.094 0.137 0.000 1.060 140 V CA 2.780 65.173 62.300 0.156 0.000 1.030 140 V CB -1.751 30.140 31.823 0.114 0.000 0.643 140 V HN 0.742 nan 8.190 nan 0.000 0.445 141 G N -1.173 107.671 108.800 0.073 0.000 2.442 141 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 141 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 141 G C 1.639 176.506 174.900 -0.054 0.000 1.141 141 G CA 1.284 46.395 45.100 0.017 0.000 0.763 141 G HN 0.491 nan 8.290 nan 0.000 0.554 142 M N -0.614 118.925 119.600 -0.101 0.000 2.132 142 M HA -0.026 4.454 4.480 0.000 0.000 0.263 142 M C 2.381 178.445 176.300 -0.393 0.000 1.065 142 M CA 1.260 56.272 55.300 -0.480 0.000 1.122 142 M CB -0.238 32.102 32.600 -0.433 0.000 1.365 142 M HN 0.287 nan 8.290 nan 0.000 0.411 143 H N -0.070 118.997 119.070 -0.005 0.000 2.389 143 H HA -0.085 4.471 4.556 0.000 0.000 0.299 143 H C 2.093 177.479 175.328 0.098 0.000 1.081 143 H CA 1.959 58.142 56.048 0.225 0.000 1.345 143 H CB -0.095 29.872 29.762 0.341 0.000 1.393 143 H HN 0.461 nan 8.280 nan 0.000 0.520 144 I N 0.523 121.193 120.570 0.166 0.000 2.233 144 I HA -0.183 3.988 4.170 0.000 0.000 0.243 144 I C 2.866 179.034 176.117 0.085 0.000 1.093 144 I CA 0.806 62.202 61.300 0.160 0.000 1.380 144 I CB -0.291 37.741 38.000 0.054 0.000 1.067 144 I HN 0.127 nan 8.210 nan 0.000 0.413 145 A N 0.870 123.650 122.820 -0.068 0.000 1.978 145 A HA -0.209 4.111 4.320 0.000 0.000 0.220 145 A C 1.857 179.319 177.584 -0.204 0.000 1.170 145 A CA 1.795 53.753 52.037 -0.132 0.000 0.636 145 A CB -0.649 18.324 19.000 -0.045 0.000 0.810 145 A HN 0.430 nan 8.150 nan 0.000 0.448 146 N N -0.802 117.748 118.700 -0.250 0.000 2.521 146 N HA 0.118 4.859 4.740 0.000 0.000 0.188 146 N C 1.057 176.648 175.510 0.135 0.000 1.146 146 N CA 1.121 54.091 53.050 -0.133 0.000 0.893 146 N CB 0.322 38.347 38.487 -0.771 0.000 0.975 146 N HN 0.704 nan 8.380 nan 0.000 0.451 147 G N 0.067 108.869 108.800 0.004 0.000 2.168 147 G HA2 -0.208 3.752 3.960 0.000 0.000 0.197 147 G HA3 -0.208 3.752 3.960 0.000 0.000 0.197 147 G C 0.087 174.656 174.900 -0.550 0.000 0.997 147 G CA -0.417 44.556 45.100 -0.213 0.000 0.658 147 G HN 0.220 nan 8.290 nan 0.000 0.513 148 M N 1.234 120.669 119.600 -0.275 0.000 3.237 148 M HA 0.498 4.978 4.480 0.000 0.000 0.266 148 M C -0.082 176.323 176.300 0.175 0.000 1.456 148 M CA -0.013 55.137 55.300 -0.250 0.000 1.593 148 M CB -0.683 31.767 32.600 -0.249 0.000 1.129 148 M HN 0.434 nan 8.290 nan 0.000 0.547 149 Y N -1.156 119.353 120.300 0.349 0.000 2.624 149 Y HA 0.915 5.466 4.550 0.000 0.000 0.334 149 Y C -0.442 175.419 175.900 -0.065 0.000 1.155 149 Y CA -1.479 56.742 58.100 0.201 0.000 1.046 149 Y CB 0.828 39.339 38.460 0.084 0.000 1.316 149 Y HN 0.387 nan 8.280 nan 0.000 0.457 150 G N 0.570 109.124 108.800 -0.409 0.000 2.554 150 G HA2 0.608 4.568 3.960 0.000 0.000 0.306 150 G HA3 0.608 4.568 3.960 0.000 0.000 0.306 150 G C -2.505 172.077 174.900 -0.530 0.000 1.320 150 G CA -1.204 43.577 45.100 -0.532 0.000 0.800 150 G HN 0.734 nan 8.290 nan 0.000 0.481 151 L N 0.352 121.532 121.223 -0.072 0.000 2.362 151 L HA 0.684 5.024 4.340 0.000 0.000 0.271 151 L C -0.793 176.183 176.870 0.178 0.000 1.002 151 L CA -0.859 54.024 54.840 0.072 0.000 0.818 151 L CB 2.368 44.492 42.059 0.107 0.000 1.298 151 L HN 0.555 nan 8.230 nan 0.000 0.420 152 I N 3.657 124.397 120.570 0.284 0.000 2.389 152 I HA 0.370 4.540 4.170 0.000 0.000 0.288 152 I C -1.269 174.923 176.117 0.125 0.000 0.999 152 I CA -0.825 60.618 61.300 0.238 0.000 1.129 152 I CB 1.636 39.858 38.000 0.372 0.000 1.288 152 I HN 0.463 nan 8.210 nan 0.000 0.444 153 L N 9.094 130.286 121.223 -0.052 0.000 2.264 153 L HA 0.466 4.806 4.340 0.000 0.000 0.289 153 L C -1.085 175.765 176.870 -0.034 0.000 1.044 153 L CA -0.078 54.692 54.840 -0.117 0.000 0.807 153 L CB 1.394 43.232 42.059 -0.369 0.000 1.192 153 L HN 0.410 nan 8.230 nan 0.000 0.425 154 V N 5.856 125.810 119.914 0.067 0.000 2.277 154 V HA 0.306 4.426 4.120 0.000 0.000 0.269 154 V C 0.412 176.525 176.094 0.031 0.000 1.036 154 V CA -0.664 61.683 62.300 0.079 0.000 0.821 154 V CB 0.464 32.415 31.823 0.213 0.000 1.052 154 V HN 0.767 nan 8.190 nan 0.000 0.462 155 E N 5.631 125.815 120.200 -0.028 0.000 2.415 155 E HA 0.144 4.494 4.350 0.000 0.000 0.262 155 E C -2.289 174.306 176.600 -0.007 0.000 1.038 155 E CA -1.356 55.025 56.400 -0.031 0.000 0.921 155 E CB 0.682 30.348 29.700 -0.056 0.000 0.950 155 E HN 0.430 nan 8.360 nan 0.000 0.438 156 P HA -0.008 nan 4.420 nan 0.000 0.274 156 P C 0.458 177.758 177.300 -0.000 0.000 1.237 156 P CA -0.362 62.750 63.100 0.019 0.000 0.793 156 P CB 0.665 32.387 31.700 0.036 0.000 0.977 157 K N 1.607 122.008 120.400 0.002 0.000 2.034 157 K HA -0.214 4.106 4.320 0.000 0.000 0.214 157 K C 1.356 177.949 176.600 -0.011 0.000 1.051 157 K CA 2.078 58.359 56.287 -0.010 0.000 0.931 157 K CB -0.750 31.749 32.500 -0.001 0.000 0.715 157 K HN 0.540 nan 8.250 nan 0.000 0.446 158 E N -0.121 120.081 120.200 0.002 0.000 2.478 158 E HA 0.122 4.472 4.350 0.000 0.000 0.198 158 E C 0.908 177.508 176.600 0.001 0.000 1.046 158 E CA 0.476 56.879 56.400 0.004 0.000 0.870 158 E CB -0.248 29.461 29.700 0.014 0.000 0.818 158 E HN 0.417 nan 8.360 nan 0.000 0.527 159 G N 0.059 108.857 108.800 -0.004 0.000 2.829 159 G HA2 -0.238 3.723 3.960 0.000 0.000 0.628 159 G HA3 -0.238 3.723 3.960 0.000 0.000 0.628 159 G C -0.612 174.294 174.900 0.011 0.000 1.412 159 G CA -0.525 44.570 45.100 -0.008 0.000 0.864 159 G HN 0.136 nan 8.290 nan 0.000 0.544 160 L N 0.888 122.117 121.223 0.009 0.000 2.360 160 L HA 0.484 4.824 4.340 0.000 0.000 0.271 160 L C -1.550 175.335 176.870 0.025 0.000 1.057 160 L CA -1.896 52.960 54.840 0.028 0.000 0.803 160 L CB 1.253 43.321 42.059 0.015 0.000 1.207 160 L HN 0.425 nan 8.230 nan 0.000 0.445 161 P HA 0.013 nan 4.420 nan 0.000 0.265 161 P C -0.832 176.471 177.300 0.004 0.000 1.187 161 P CA -0.119 62.996 63.100 0.025 0.000 0.766 161 P CB 0.269 31.992 31.700 0.039 0.000 0.820 162 K N 1.405 121.802 120.400 -0.005 0.000 2.414 162 K HA 0.297 4.617 4.320 0.000 0.000 0.272 162 K C -0.053 176.529 176.600 -0.030 0.000 0.993 162 K CA -0.040 56.236 56.287 -0.018 0.000 0.964 162 K CB 0.498 32.987 32.500 -0.018 0.000 0.925 162 K HN 0.183 nan 8.250 nan 0.000 0.487 163 V N 1.649 121.534 119.914 -0.049 0.000 3.114 163 V HA 0.050 4.171 4.120 0.000 0.000 0.308 163 V C 0.627 176.670 176.094 -0.085 0.000 1.168 163 V CA -0.656 61.600 62.300 -0.074 0.000 1.015 163 V CB 2.279 34.038 31.823 -0.107 0.000 1.050 163 V HN 0.731 nan 8.190 nan 0.000 0.433 164 D N 1.154 121.498 120.400 -0.094 0.000 2.103 164 D HA 0.035 4.675 4.640 0.000 0.000 0.199 164 D C 0.284 176.504 176.300 -0.134 0.000 0.978 164 D CA 1.268 55.214 54.000 -0.089 0.000 0.829 164 D CB 0.395 41.155 40.800 -0.067 0.000 0.981 164 D HN 0.373 nan 8.370 nan 0.000 0.464 165 K N 0.704 120.985 120.400 -0.199 0.000 2.422 165 K HA 0.442 4.762 4.320 0.000 0.000 0.251 165 K C -0.733 175.568 176.600 -0.498 0.000 0.933 165 K CA -0.435 55.638 56.287 -0.357 0.000 0.798 165 K CB 2.848 35.134 32.500 -0.356 0.000 1.238 165 K HN -0.102 nan 8.250 nan 0.000 0.428 166 E N 2.002 121.829 120.200 -0.622 0.000 2.248 166 E HA 0.433 4.783 4.350 0.000 0.000 0.267 166 E C -1.264 174.977 176.600 -0.598 0.000 0.877 166 E CA -0.616 55.518 56.400 -0.442 0.000 0.759 166 E CB 1.653 31.311 29.700 -0.070 0.000 1.182 166 E HN 0.285 nan 8.360 nan 0.000 0.418 167 F N 1.378 121.385 119.950 0.095 0.000 2.563 167 F HA 0.319 4.846 4.527 0.000 0.000 0.316 167 F C -0.723 175.243 175.800 0.276 0.000 1.076 167 F CA -1.167 56.923 58.000 0.150 0.000 0.921 167 F CB 1.415 40.464 39.000 0.081 0.000 1.209 167 F HN 0.411 nan 8.300 nan 0.000 0.462 168 Y N 3.915 124.402 120.300 0.312 0.000 2.369 168 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 168 Y C -1.383 174.616 175.900 0.165 0.000 0.961 168 Y CA -2.035 56.194 58.100 0.214 0.000 1.186 168 Y CB 0.446 38.998 38.460 0.153 0.000 1.139 168 Y HN 0.466 nan 8.280 nan 0.000 0.494 169 I N 6.424 127.101 120.570 0.179 0.000 2.499 169 I HA 0.490 4.660 4.170 0.000 0.000 0.288 169 I C -1.225 174.882 176.117 -0.017 0.000 1.048 169 I CA -0.705 60.583 61.300 -0.019 0.000 1.062 169 I CB 2.206 40.148 38.000 -0.096 0.000 1.238 169 I HN 0.290 nan 8.210 nan 0.000 0.426 170 V N 5.752 125.667 119.914 0.002 0.000 2.525 170 V HA 0.410 4.531 4.120 0.000 0.000 0.299 170 V C -0.334 175.876 176.094 0.194 0.000 1.034 170 V CA -0.666 61.676 62.300 0.071 0.000 0.863 170 V CB 1.652 33.516 31.823 0.068 0.000 0.999 170 V HN 0.738 nan 8.190 nan 0.000 0.423 171 Q N 2.284 122.192 119.800 0.180 0.000 2.227 171 Q HA 0.748 5.088 4.340 0.000 0.000 0.245 171 Q C -0.109 175.878 176.000 -0.021 0.000 0.926 171 Q CA -0.210 55.690 55.803 0.163 0.000 0.895 171 Q CB 1.952 30.802 28.738 0.187 0.000 1.230 171 Q HN 0.984 nan 8.270 nan 0.000 0.450 172 G N 2.215 111.017 108.800 0.004 0.000 2.759 172 G HA2 0.277 4.237 3.960 0.000 0.000 0.297 172 G HA3 0.277 4.237 3.960 0.000 0.000 0.297 172 G C -1.842 173.036 174.900 -0.038 0.000 1.434 172 G CA -0.737 44.317 45.100 -0.078 0.000 0.980 172 G HN 0.734 nan 8.290 nan 0.000 0.531 173 D N 0.507 120.802 120.400 -0.175 0.000 2.193 173 D HA 0.536 5.177 4.640 0.000 0.000 0.244 173 D C -1.018 175.025 176.300 -0.428 0.000 1.064 173 D CA -0.285 53.600 54.000 -0.191 0.000 0.845 173 D CB 2.094 42.794 40.800 -0.166 0.000 1.148 173 D HN 0.111 nan 8.370 nan 0.000 0.464 174 F N 0.793 120.532 119.950 -0.351 0.000 2.495 174 F HA 0.304 4.832 4.527 0.001 0.000 0.327 174 F C -0.526 174.968 175.800 -0.509 0.000 1.103 174 F CA -1.052 56.758 58.000 -0.318 0.000 0.949 174 F CB 1.583 40.372 39.000 -0.351 0.000 1.142 174 F HN 0.211 nan 8.300 nan 0.000 0.457 175 Y N 1.213 121.627 120.300 0.190 0.000 2.402 175 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 175 Y C 0.178 176.134 175.900 0.094 0.000 0.960 175 Y CA -0.846 57.300 58.100 0.077 0.000 1.228 175 Y CB 1.329 39.738 38.460 -0.085 0.000 1.120 175 Y HN 0.415 nan 8.280 nan 0.000 0.491 176 T N 3.181 117.847 114.554 0.186 0.000 2.859 176 T HA 0.172 4.522 4.350 0.000 0.000 0.281 176 T C 1.184 175.940 174.700 0.093 0.000 1.005 176 T CA -0.920 61.295 62.100 0.192 0.000 1.025 176 T CB 1.637 70.662 68.868 0.263 0.000 0.977 176 T HN 0.679 nan 8.240 nan 0.000 0.458 177 K N 2.251 122.689 120.400 0.063 0.000 2.009 177 K HA -0.029 4.291 4.320 0.000 0.000 0.210 177 K C 1.205 177.822 176.600 0.029 0.000 1.049 177 K CA 0.997 57.294 56.287 0.017 0.000 0.929 177 K CB -0.442 32.063 32.500 0.008 0.000 0.714 177 K HN 0.720 nan 8.250 nan 0.000 0.440 178 G N 1.383 110.214 108.800 0.052 0.000 2.599 178 G HA2 0.111 4.072 3.960 0.000 0.000 0.264 178 G HA3 0.111 4.072 3.960 0.000 0.000 0.264 178 G C -0.893 174.034 174.900 0.045 0.000 1.200 178 G CA -0.597 44.530 45.100 0.045 0.000 0.896 178 G HN 0.354 nan 8.290 nan 0.000 0.536 179 K N 0.459 120.867 120.400 0.015 0.000 2.098 179 K HA 0.359 4.679 4.320 0.000 0.000 0.257 179 K C 0.104 176.674 176.600 -0.049 0.000 0.999 179 K CA -0.924 55.346 56.287 -0.028 0.000 0.924 179 K CB 1.042 33.516 32.500 -0.043 0.000 1.028 179 K HN 0.241 nan 8.250 nan 0.000 0.466 180 K N 0.526 120.804 120.400 -0.204 0.000 2.513 180 K HA -0.180 4.140 4.320 0.000 0.000 0.275 180 K C 0.777 177.313 176.600 -0.106 0.000 1.025 180 K CA 2.001 58.051 56.287 -0.396 0.000 1.125 180 K CB -0.362 31.793 32.500 -0.577 0.000 0.843 180 K HN 1.002 nan 8.250 nan 0.000 0.486 181 G N 2.406 111.241 108.800 0.058 0.000 2.308 181 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 181 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 181 G C 0.142 175.089 174.900 0.078 0.000 1.032 181 G CA 0.140 45.282 45.100 0.071 0.000 0.623 181 G HN 0.958 nan 8.290 nan 0.000 0.506 182 A N 1.867 124.732 122.820 0.074 0.000 2.561 182 A HA 0.485 4.805 4.320 0.000 0.000 0.251 182 A C 0.903 178.531 177.584 0.072 0.000 1.062 182 A CA 0.675 52.748 52.037 0.061 0.000 0.761 182 A CB 0.130 19.164 19.000 0.056 0.000 0.986 182 A HN 0.478 nan 8.150 nan 0.000 0.510 183 Q N 1.081 120.911 119.800 0.051 0.000 2.492 183 Q HA 0.474 4.814 4.340 0.000 0.000 0.238 183 Q C 0.848 176.871 176.000 0.039 0.000 1.045 183 Q CA 1.136 56.966 55.803 0.044 0.000 0.934 183 Q CB 0.568 29.325 28.738 0.032 0.000 1.276 183 Q HN 1.856 nan 8.270 nan 0.000 0.521 184 G N -0.383 108.437 108.800 0.033 0.000 2.685 184 G HA2 -0.204 3.756 3.960 0.000 0.000 0.387 184 G HA3 -0.204 3.756 3.960 0.000 0.000 0.387 184 G C -1.275 173.641 174.900 0.027 0.000 1.324 184 G CA -0.486 44.630 45.100 0.026 0.000 0.878 184 G HN 0.529 nan 8.290 nan 0.000 0.527 185 L N 0.789 122.022 121.223 0.016 0.000 2.433 185 L HA 0.497 4.837 4.340 0.000 0.000 0.275 185 L C 0.393 177.267 176.870 0.007 0.000 1.128 185 L CA -0.148 54.695 54.840 0.004 0.000 0.875 185 L CB 0.641 42.694 42.059 -0.011 0.000 1.171 185 L HN 0.527 nan 8.230 nan 0.000 0.463 186 Q N 7.012 126.828 119.800 0.028 0.000 2.303 186 Q HA 0.455 4.795 4.340 0.000 0.000 0.257 186 Q C -2.245 173.772 176.000 0.028 0.000 0.941 186 Q CA -1.875 53.966 55.803 0.064 0.000 0.931 186 Q CB 1.266 30.085 28.738 0.136 0.000 1.215 186 Q HN 0.502 nan 8.270 nan 0.000 0.437 187 P HA 0.116 nan 4.420 nan 0.000 0.274 187 P C -0.486 176.861 177.300 0.078 0.000 1.237 187 P CA -0.537 62.548 63.100 -0.025 0.000 0.793 187 P CB 0.407 32.102 31.700 -0.008 0.000 0.977 188 F N 1.740 121.639 119.950 -0.085 0.000 2.518 188 F HA 0.161 4.688 4.527 0.000 0.000 0.359 188 F C 0.382 176.207 175.800 0.042 0.000 1.118 188 F CA 0.092 58.111 58.000 0.032 0.000 1.287 188 F CB 0.183 39.123 39.000 -0.099 0.000 1.132 188 F HN 0.154 nan 8.300 nan 0.000 0.587 189 D N 6.633 126.554 120.400 -0.799 0.000 2.461 189 D HA 0.086 4.727 4.640 0.000 0.000 0.240 189 D C 0.830 176.572 176.300 -0.929 0.000 1.094 189 D CA -0.349 53.287 54.000 -0.605 0.000 0.868 189 D CB 1.217 41.876 40.800 -0.236 0.000 1.062 189 D HN 0.772 nan 8.370 nan 0.000 0.530 190 M N 3.204 122.365 119.600 -0.731 0.000 2.108 190 M HA -0.161 4.320 4.480 0.000 0.000 0.261 190 M C 0.936 177.075 176.300 -0.268 0.000 1.066 190 M CA 1.742 56.799 55.300 -0.406 0.000 1.107 190 M CB -0.065 32.495 32.600 -0.066 0.000 1.356 190 M HN 0.255 nan 8.290 nan 0.000 0.406 191 D N -0.123 120.157 120.400 -0.200 0.000 2.117 191 D HA -0.151 4.489 4.640 0.000 0.000 0.197 191 D C 1.923 178.146 176.300 -0.129 0.000 0.987 191 D CA 1.328 55.251 54.000 -0.128 0.000 0.829 191 D CB -0.278 40.472 40.800 -0.083 0.000 0.961 191 D HN 0.482 nan 8.370 nan 0.000 0.460 192 K N 0.804 121.126 120.400 -0.131 0.000 2.097 192 K HA 0.007 4.327 4.320 0.000 0.000 0.205 192 K C 2.187 178.702 176.600 -0.142 0.000 1.050 192 K CA 0.861 57.137 56.287 -0.019 0.000 0.938 192 K CB 0.008 32.581 32.500 0.121 0.000 0.718 192 K HN -0.001 nan 8.250 nan 0.000 0.442 193 A N 1.270 123.773 122.820 -0.529 0.000 1.858 193 A HA -0.141 4.179 4.320 0.000 0.000 0.216 193 A C 2.385 179.674 177.584 -0.491 0.000 1.190 193 A CA 1.551 52.929 52.037 -1.098 0.000 0.617 193 A CB -0.814 17.749 19.000 -0.729 0.000 0.827 193 A HN 0.066 nan 8.150 nan 0.000 0.443 194 V N -0.336 119.423 119.914 -0.258 0.000 2.490 194 V HA -0.209 3.911 4.120 0.000 0.000 0.250 194 V C 2.754 178.792 176.094 -0.093 0.000 1.061 194 V CA 1.864 64.083 62.300 -0.134 0.000 1.064 194 V CB -0.978 30.796 31.823 -0.082 0.000 0.670 194 V HN 0.618 nan 8.190 nan 0.000 0.461 195 A N -1.367 121.404 122.820 -0.082 0.000 2.251 195 A HA 0.081 4.401 4.320 0.000 0.000 0.209 195 A C 0.943 178.532 177.584 0.009 0.000 1.187 195 A CA 0.382 52.402 52.037 -0.028 0.000 0.823 195 A CB -0.282 18.708 19.000 -0.016 0.000 0.846 195 A HN 0.633 nan 8.150 nan 0.000 0.486 196 E N -0.416 119.791 120.200 0.011 0.000 2.416 196 E HA -0.166 4.185 4.350 0.000 0.000 0.249 196 E C -0.906 175.819 176.600 0.208 0.000 1.124 196 E CA 0.564 57.040 56.400 0.127 0.000 0.732 196 E CB -1.548 28.194 29.700 0.069 0.000 1.286 196 E HN 0.766 nan 8.360 nan 0.000 0.394 197 Q N 0.113 120.087 119.800 0.289 0.000 2.700 197 Q HA 0.248 4.588 4.340 0.000 0.000 0.249 197 Q C -2.327 173.768 176.000 0.160 0.000 1.033 197 Q CA -1.499 54.405 55.803 0.168 0.000 0.804 197 Q CB 1.658 30.447 28.738 0.085 0.000 1.164 197 Q HN 0.171 nan 8.270 nan 0.000 0.500 198 P HA 0.118 nan 4.420 nan 0.000 0.276 198 P C 0.214 177.363 177.300 -0.251 0.000 1.244 198 P CA -0.134 62.649 63.100 -0.528 0.000 0.801 198 P CB 1.614 32.895 31.700 -0.698 0.000 1.006 199 E N 0.468 120.531 120.200 -0.228 0.000 2.251 199 E HA 0.049 4.399 4.350 0.000 0.000 0.194 199 E C -0.083 176.260 176.600 -0.427 0.000 0.964 199 E CA 1.026 57.274 56.400 -0.254 0.000 0.868 199 E CB -0.022 29.578 29.700 -0.166 0.000 0.828 199 E HN 0.529 nan 8.360 nan 0.000 0.481 200 Y N -0.433 119.778 120.300 -0.148 0.000 2.425 200 Y HA 0.410 4.960 4.550 0.000 0.000 0.344 200 Y C -0.317 175.532 175.900 -0.086 0.000 0.969 200 Y CA -0.940 57.091 58.100 -0.114 0.000 1.052 200 Y CB 2.165 40.541 38.460 -0.140 0.000 1.215 200 Y HN -0.392 nan 8.280 nan 0.000 0.451 201 V N 4.798 124.731 119.914 0.032 0.000 2.419 201 V HA 0.631 4.751 4.120 0.000 0.000 0.287 201 V C -0.636 175.386 176.094 -0.119 0.000 1.017 201 V CA -0.739 61.536 62.300 -0.042 0.000 0.844 201 V CB 1.227 32.984 31.823 -0.110 0.000 1.011 201 V HN 0.623 nan 8.190 nan 0.000 0.429 202 V N 1.138 121.007 119.914 -0.075 0.000 3.141 202 V HA 0.767 4.887 4.120 0.000 0.000 0.312 202 V C -1.146 174.829 176.094 -0.199 0.000 1.157 202 V CA -0.982 61.212 62.300 -0.177 0.000 1.041 202 V CB 2.459 34.249 31.823 -0.055 0.000 1.071 202 V HN 0.408 nan 8.190 nan 0.000 0.441 203 F N 1.085 121.081 119.950 0.076 0.000 2.420 203 F HA 0.559 5.087 4.527 0.000 0.000 0.342 203 F C 1.015 176.841 175.800 0.044 0.000 1.113 203 F CA -0.662 57.379 58.000 0.068 0.000 1.059 203 F CB 0.581 39.623 39.000 0.071 0.000 1.128 203 F HN 0.838 nan 8.300 nan 0.000 0.475 204 N N 1.999 120.830 118.700 0.219 0.000 2.727 204 N HA -0.216 4.524 4.740 0.000 0.000 0.251 204 N C 1.086 176.596 175.510 -0.001 0.000 1.040 204 N CA 0.197 53.303 53.050 0.094 0.000 0.712 204 N CB -0.875 37.656 38.487 0.075 0.000 0.912 204 N HN 1.167 nan 8.380 nan 0.000 0.545 205 G N -0.623 108.145 108.800 -0.054 0.000 2.284 205 G HA2 -0.360 3.601 3.960 0.000 0.000 0.268 205 G HA3 -0.360 3.601 3.960 0.000 0.000 0.268 205 G C -0.056 174.285 174.900 -0.933 0.000 0.980 205 G CA 1.371 46.194 45.100 -0.462 0.000 0.631 205 G HN 0.766 nan 8.290 nan 0.000 0.548 206 H N -1.565 117.426 119.070 -0.131 0.000 3.016 206 H HA 0.477 5.033 4.556 0.001 0.000 0.362 206 H C -0.484 174.794 175.328 -0.083 0.000 1.233 206 H CA -0.560 55.395 56.048 -0.154 0.000 1.124 206 H CB 1.542 31.224 29.762 -0.133 0.000 1.850 206 H HN 0.116 nan 8.280 nan 0.000 0.549 207 V N 1.095 121.037 119.914 0.046 0.000 2.572 207 V HA 0.219 4.339 4.120 0.000 0.000 0.291 207 V C 1.380 177.513 176.094 0.065 0.000 1.039 207 V CA 1.444 63.777 62.300 0.055 0.000 1.055 207 V CB 0.641 32.511 31.823 0.079 0.000 0.969 207 V HN 1.196 nan 8.190 nan 0.000 0.482 208 G N 4.051 112.889 108.800 0.064 0.000 2.184 208 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 208 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 208 G C 1.031 175.966 174.900 0.059 0.000 0.975 208 G CA 0.519 45.652 45.100 0.054 0.000 0.642 208 G HN 1.371 nan 8.290 nan 0.000 0.536 209 A N -0.537 122.338 122.820 0.093 0.000 2.024 209 A HA 0.291 4.612 4.320 0.000 0.000 0.220 209 A C 1.892 179.520 177.584 0.074 0.000 1.164 209 A CA 1.732 53.826 52.037 0.095 0.000 0.643 209 A CB -0.142 18.962 19.000 0.174 0.000 0.806 209 A HN 0.997 nan 8.150 nan 0.000 0.451 210 L N -0.457 120.816 121.223 0.084 0.000 3.202 210 L HA 0.235 4.575 4.340 0.000 0.000 0.278 210 L C -0.392 176.497 176.870 0.032 0.000 1.268 210 L CA -0.273 54.596 54.840 0.048 0.000 1.034 210 L CB 0.539 42.626 42.059 0.047 0.000 1.407 210 L HN 0.122 nan 8.230 nan 0.000 0.581 211 T N -1.343 113.232 114.554 0.035 0.000 2.887 211 T HA 0.697 5.048 4.350 0.000 0.000 0.292 211 T C 0.552 175.262 174.700 0.018 0.000 1.087 211 T CA 0.277 62.393 62.100 0.026 0.000 1.009 211 T CB 2.374 71.263 68.868 0.035 0.000 1.203 211 T HN 0.377 nan 8.240 nan 0.000 0.518 212 G N 1.594 110.403 108.800 0.015 0.000 2.622 212 G HA2 -0.305 3.655 3.960 0.000 0.000 0.307 212 G HA3 -0.305 3.655 3.960 0.000 0.000 0.307 212 G C 0.540 175.446 174.900 0.011 0.000 1.226 212 G CA 0.780 45.888 45.100 0.012 0.000 0.997 212 G HN 0.750 nan 8.290 nan 0.000 0.551 213 D N 1.580 121.985 120.400 0.009 0.000 2.309 213 D HA -0.045 4.595 4.640 0.000 0.000 0.212 213 D C 1.800 178.107 176.300 0.011 0.000 0.968 213 D CA 1.137 55.142 54.000 0.009 0.000 0.882 213 D CB -0.174 40.629 40.800 0.004 0.000 0.918 213 D HN 0.394 nan 8.370 nan 0.000 0.503 214 N N 0.380 119.086 118.700 0.010 0.000 2.230 214 N HA 0.120 4.860 4.740 0.000 0.000 0.202 214 N C 0.331 175.847 175.510 0.010 0.000 1.119 214 N CA -0.084 52.974 53.050 0.014 0.000 0.851 214 N CB 0.678 39.172 38.487 0.012 0.000 0.990 214 N HN 0.012 nan 8.380 nan 0.000 0.497 215 A N 1.101 123.924 122.820 0.004 0.000 2.520 215 A HA 0.220 4.540 4.320 0.000 0.000 0.235 215 A C 0.660 178.222 177.584 -0.038 0.000 1.065 215 A CA -0.096 51.932 52.037 -0.015 0.000 0.764 215 A CB 0.145 19.144 19.000 -0.002 0.000 1.002 215 A HN 0.247 nan 8.150 nan 0.000 0.502 216 L N 1.276 122.423 121.223 -0.127 0.000 2.452 216 L HA 0.307 4.648 4.340 0.000 0.000 0.267 216 L C 0.533 177.345 176.870 -0.096 0.000 1.188 216 L CA 0.236 54.927 54.840 -0.248 0.000 0.821 216 L CB 0.287 41.864 42.059 -0.804 0.000 1.102 216 L HN 0.685 nan 8.230 nan 0.000 0.470 217 K N 1.208 121.640 120.400 0.053 0.000 2.422 217 K HA 0.847 5.167 4.320 0.000 0.000 0.251 217 K C -1.134 175.607 176.600 0.234 0.000 0.933 217 K CA -0.617 55.746 56.287 0.127 0.000 0.798 217 K CB 2.474 35.042 32.500 0.113 0.000 1.238 217 K HN 0.714 nan 8.250 nan 0.000 0.428 218 A N 0.833 123.757 122.820 0.174 0.000 2.602 218 A HA 0.807 5.127 4.320 0.000 0.000 0.290 218 A C -1.538 176.111 177.584 0.108 0.000 1.114 218 A CA -0.795 51.339 52.037 0.162 0.000 0.683 218 A CB 1.529 20.638 19.000 0.182 0.000 1.281 218 A HN 0.602 nan 8.150 nan 0.000 0.416 219 K N 0.142 120.589 120.400 0.079 0.000 2.203 219 K HA 0.875 5.195 4.320 0.000 0.000 0.251 219 K C 0.205 176.839 176.600 0.056 0.000 0.944 219 K CA -0.288 56.038 56.287 0.064 0.000 0.829 219 K CB 1.334 33.863 32.500 0.048 0.000 1.125 219 K HN 2.435 nan 8.250 nan 0.000 0.430 220 A N 0.071 122.928 122.820 0.062 0.000 2.565 220 A HA 0.474 4.794 4.320 0.000 0.000 0.237 220 A C 1.667 179.274 177.584 0.038 0.000 1.053 220 A CA 1.440 53.511 52.037 0.057 0.000 0.755 220 A CB -0.924 18.113 19.000 0.063 0.000 0.980 220 A HN 2.529 nan 8.150 nan 0.000 0.506 221 G N 1.433 110.252 108.800 0.032 0.000 2.213 221 G HA2 -0.187 3.774 3.960 0.000 0.000 0.236 221 G HA3 -0.187 3.774 3.960 0.000 0.000 0.236 221 G C 0.061 174.966 174.900 0.009 0.000 0.991 221 G CA 0.326 45.439 45.100 0.022 0.000 0.629 221 G HN 0.884 nan 8.290 nan 0.000 0.517 222 E N 1.149 121.352 120.200 0.004 0.000 2.366 222 E HA 0.536 4.886 4.350 0.000 0.000 0.266 222 E C 0.570 177.142 176.600 -0.046 0.000 1.051 222 E CA 0.475 56.864 56.400 -0.018 0.000 0.884 222 E CB 0.602 30.294 29.700 -0.014 0.000 1.006 222 E HN 0.488 nan 8.360 nan 0.000 0.417 223 T N 1.272 115.783 114.554 -0.070 0.000 2.767 223 T HA 0.438 4.788 4.350 0.000 0.000 0.288 223 T C -0.207 174.378 174.700 -0.192 0.000 0.963 223 T CA -0.590 61.444 62.100 -0.110 0.000 1.019 223 T CB 0.464 69.288 68.868 -0.074 0.000 0.923 223 T HN 0.126 nan 8.240 nan 0.000 0.468 224 V N 4.145 123.848 119.914 -0.352 0.000 2.459 224 V HA 0.622 4.743 4.120 0.000 0.000 0.295 224 V C 0.218 176.022 176.094 -0.483 0.000 1.029 224 V CA -1.019 61.013 62.300 -0.447 0.000 0.874 224 V CB 1.560 33.012 31.823 -0.619 0.000 0.985 224 V HN 0.949 nan 8.190 nan 0.000 0.438 225 R N 4.787 125.080 120.500 -0.346 0.000 2.437 225 R HA 0.682 5.023 4.340 0.000 0.000 0.310 225 R C -1.205 174.890 176.300 -0.340 0.000 0.955 225 R CA -0.590 55.295 56.100 -0.360 0.000 0.851 225 R CB 1.440 31.495 30.300 -0.409 0.000 1.161 225 R HN 0.699 nan 8.270 nan 0.000 0.446 226 M N 4.565 123.995 119.600 -0.283 0.000 2.243 226 M HA 0.294 4.775 4.480 0.000 0.000 0.324 226 M C -1.354 174.755 176.300 -0.318 0.000 1.031 226 M CA -0.708 54.507 55.300 -0.141 0.000 0.949 226 M CB 1.924 34.575 32.600 0.086 0.000 1.615 226 M HN 0.480 nan 8.290 nan 0.000 0.430 227 Y N 2.573 122.869 120.300 -0.006 0.000 2.535 227 Y HA 0.368 4.918 4.550 0.000 0.000 0.349 227 Y C -0.057 175.822 175.900 -0.034 0.000 0.992 227 Y CA -0.687 57.387 58.100 -0.043 0.000 1.248 227 Y CB 0.495 38.942 38.460 -0.021 0.000 1.124 227 Y HN 0.304 nan 8.280 nan 0.000 0.520 228 V N 3.751 123.628 119.914 -0.062 0.000 2.350 228 V HA 0.617 4.737 4.120 0.000 0.000 0.276 228 V C 0.548 176.587 176.094 -0.091 0.000 1.028 228 V CA -0.669 61.516 62.300 -0.191 0.000 0.860 228 V CB 1.010 32.480 31.823 -0.588 0.000 0.990 228 V HN 0.880 nan 8.190 nan 0.000 0.453 229 G N 2.660 111.450 108.800 -0.016 0.000 2.432 229 G HA2 0.510 4.471 3.960 0.000 0.000 0.331 229 G HA3 0.510 4.471 3.960 0.000 0.000 0.331 229 G C -0.764 174.115 174.900 -0.034 0.000 1.170 229 G CA -0.586 44.516 45.100 0.002 0.000 0.943 229 G HN 0.555 nan 8.290 nan 0.000 0.483 230 N N 0.338 119.002 118.700 -0.060 0.000 2.623 230 N HA 0.288 5.028 4.740 0.000 0.000 0.256 230 N C 1.130 176.510 175.510 -0.218 0.000 1.045 230 N CA -0.120 52.871 53.050 -0.099 0.000 0.863 230 N CB 1.354 39.821 38.487 -0.033 0.000 1.182 230 N HN 0.473 nan 8.380 nan 0.000 0.523 231 G N 1.119 109.627 108.800 -0.486 0.000 2.534 231 G HA2 0.276 4.237 3.960 0.000 0.000 0.217 231 G HA3 0.276 4.237 3.960 0.000 0.000 0.217 231 G C 0.894 175.463 174.900 -0.552 0.000 1.128 231 G CA 0.593 45.203 45.100 -0.816 0.000 0.784 231 G HN 0.980 nan 8.290 nan 0.000 0.542 232 G N 0.258 108.835 108.800 -0.372 0.000 2.498 232 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 232 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 232 G C -0.950 173.838 174.900 -0.187 0.000 1.170 232 G CA 0.291 45.273 45.100 -0.196 0.000 0.944 232 G HN 0.207 nan 8.290 nan 0.000 0.567 233 P HA -0.019 nan 4.420 nan 0.000 0.215 233 P C 1.416 178.708 177.300 -0.013 0.000 1.153 233 P CA 2.149 65.223 63.100 -0.042 0.000 0.853 233 P CB -0.097 31.602 31.700 -0.002 0.000 0.788 234 N N -1.515 117.216 118.700 0.052 0.000 2.463 234 N HA 0.103 4.843 4.740 0.000 0.000 0.183 234 N C 0.685 176.224 175.510 0.049 0.000 1.064 234 N CA 0.177 53.259 53.050 0.053 0.000 0.879 234 N CB 0.049 38.588 38.487 0.086 0.000 1.148 234 N HN 0.159 nan 8.380 nan 0.000 0.451 235 L N 1.688 122.940 121.223 0.048 0.000 2.436 235 L HA 0.267 4.607 4.340 0.000 0.000 0.265 235 L C 0.072 176.962 176.870 0.032 0.000 1.168 235 L CA -0.341 54.523 54.840 0.039 0.000 0.815 235 L CB 1.094 43.171 42.059 0.029 0.000 1.109 235 L HN -0.252 nan 8.230 nan 0.000 0.462 236 V N 1.568 121.512 119.914 0.050 0.000 2.398 236 V HA 0.236 4.356 4.120 0.000 0.000 0.286 236 V C 0.179 176.328 176.094 0.091 0.000 1.026 236 V CA -0.308 62.030 62.300 0.064 0.000 0.868 236 V CB 1.720 33.581 31.823 0.063 0.000 0.982 236 V HN 0.819 nan 8.190 nan 0.000 0.443 237 S N 3.069 118.840 115.700 0.118 0.000 2.541 237 S HA 0.396 4.867 4.470 0.000 0.000 0.283 237 S C 0.271 175.007 174.600 0.227 0.000 1.196 237 S CA -0.439 57.872 58.200 0.184 0.000 1.062 237 S CB 1.234 64.578 63.200 0.240 0.000 1.009 237 S HN 0.712 nan 8.310 nan 0.000 0.502 238 S N 4.608 120.458 115.700 0.251 0.000 3.315 238 S HA 0.302 4.772 4.470 0.000 0.000 0.195 238 S C -0.500 174.317 174.600 0.363 0.000 1.394 238 S CA -0.488 57.868 58.200 0.260 0.000 0.983 238 S CB -0.718 62.606 63.200 0.207 0.000 1.370 238 S HN 0.652 nan 8.310 nan 0.000 0.491 239 F N 3.613 123.720 119.950 0.263 0.000 2.608 239 F HA 0.262 4.790 4.527 0.000 0.000 0.380 239 F C 0.379 176.470 175.800 0.486 0.000 1.083 239 F CA 0.429 58.626 58.000 0.328 0.000 1.266 239 F CB 0.211 39.350 39.000 0.232 0.000 1.076 239 F HN 0.558 nan 8.300 nan 0.000 0.574 240 H N 3.077 121.868 119.070 -0.465 0.000 3.064 240 H HA 0.609 5.166 4.556 0.001 0.000 0.352 240 H C -1.974 173.043 175.328 -0.519 0.000 1.260 240 H CA -0.864 55.001 56.048 -0.305 0.000 1.160 240 H CB 1.518 31.275 29.762 -0.009 0.000 1.879 240 H HN 0.346 nan 8.280 nan 0.000 0.544 241 V N 5.675 124.868 119.914 -1.202 0.000 2.350 241 V HA 0.270 4.391 4.120 0.000 0.000 0.285 241 V C 0.305 175.819 176.094 -0.967 0.000 1.014 241 V CA -0.654 61.127 62.300 -0.865 0.000 0.831 241 V CB 0.986 32.394 31.823 -0.692 0.000 1.000 241 V HN 0.666 nan 8.190 nan 0.000 0.433 242 I N 4.929 125.211 120.570 -0.480 0.000 2.662 242 I HA 0.306 4.476 4.170 0.000 0.000 0.285 242 I C 1.432 177.492 176.117 -0.095 0.000 1.161 242 I CA 1.492 62.699 61.300 -0.155 0.000 1.415 242 I CB 0.252 38.264 38.000 0.020 0.000 1.385 242 I HN 0.951 nan 8.210 nan 0.000 0.552 243 G N 3.901 112.667 108.800 -0.056 0.000 2.176 243 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 243 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 243 G C -0.141 174.807 174.900 0.081 0.000 0.986 243 G CA 0.061 45.182 45.100 0.035 0.000 0.643 243 G HN 0.603 nan 8.290 nan 0.000 0.522 244 E N -0.688 119.395 120.200 -0.196 0.000 2.446 244 E HA 0.817 5.168 4.350 0.000 0.000 0.276 244 E C -0.748 175.555 176.600 -0.496 0.000 0.969 244 E CA -0.805 55.370 56.400 -0.375 0.000 0.800 244 E CB 1.527 30.784 29.700 -0.739 0.000 1.341 244 E HN 0.321 nan 8.360 nan 0.000 0.460 245 I N 1.880 122.200 120.570 -0.417 0.000 2.582 245 I HA 0.372 4.542 4.170 0.000 0.000 0.292 245 I C -0.608 175.372 176.117 -0.228 0.000 1.066 245 I CA -0.873 60.212 61.300 -0.359 0.000 1.053 245 I CB 1.581 39.500 38.000 -0.136 0.000 1.241 245 I HN 0.434 nan 8.210 nan 0.000 0.421 246 F N 4.318 124.268 119.950 0.000 0.000 2.466 246 F HA 0.078 4.605 4.527 0.000 0.000 0.363 246 F C 1.290 177.150 175.800 0.100 0.000 1.109 246 F CA -0.416 57.646 58.000 0.103 0.000 1.161 246 F CB 0.490 39.565 39.000 0.126 0.000 1.117 246 F HN 0.548 nan 8.300 nan 0.000 0.539 247 D N 2.506 123.098 120.400 0.321 0.000 2.097 247 D HA -0.056 4.584 4.640 0.000 0.000 0.197 247 D C 0.488 176.876 176.300 0.147 0.000 0.984 247 D CA 1.539 55.650 54.000 0.185 0.000 0.826 247 D CB 0.245 41.138 40.800 0.155 0.000 0.973 247 D HN 0.455 nan 8.370 nan 0.000 0.460 248 K N -0.006 120.492 120.400 0.163 0.000 2.422 248 K HA 0.582 4.903 4.320 0.000 0.000 0.251 248 K C -1.217 175.433 176.600 0.083 0.000 0.933 248 K CA -0.657 55.672 56.287 0.070 0.000 0.798 248 K CB 3.662 36.169 32.500 0.011 0.000 1.238 248 K HN -0.290 nan 8.250 nan 0.000 0.428 249 V N 3.022 122.942 119.914 0.011 0.000 2.524 249 V HA 0.217 4.338 4.120 0.000 0.000 0.297 249 V C -1.479 174.609 176.094 -0.009 0.000 1.035 249 V CA -0.919 61.396 62.300 0.026 0.000 0.867 249 V CB 1.072 32.921 31.823 0.043 0.000 1.004 249 V HN 0.629 nan 8.190 nan 0.000 0.426 250 Y N 3.593 123.866 120.300 -0.045 0.000 2.613 250 Y HA 0.286 4.837 4.550 0.000 0.000 0.354 250 Y C 0.705 176.589 175.900 -0.026 0.000 1.063 250 Y CA -0.508 57.575 58.100 -0.030 0.000 1.384 250 Y CB 0.723 39.160 38.460 -0.039 0.000 1.199 250 Y HN 0.439 nan 8.280 nan 0.000 0.517 251 V N 4.672 124.630 119.914 0.074 0.000 2.555 251 V HA -0.189 3.932 4.120 0.000 0.000 0.299 251 V C 0.864 176.996 176.094 0.064 0.000 1.012 251 V CA 0.371 62.707 62.300 0.060 0.000 1.180 251 V CB -0.471 31.377 31.823 0.040 0.000 0.887 251 V HN 0.900 nan 8.190 nan 0.000 0.476 252 E N 3.269 123.501 120.200 0.054 0.000 2.660 252 E HA -0.321 4.030 4.350 0.000 0.000 0.260 252 E C 1.284 177.899 176.600 0.026 0.000 1.122 252 E CA 0.555 56.981 56.400 0.043 0.000 0.755 252 E CB -1.428 28.301 29.700 0.049 0.000 1.345 252 E HN 1.504 nan 8.360 nan 0.000 0.421 253 G N -1.489 107.329 108.800 0.029 0.000 2.162 253 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 253 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 253 G C 0.503 175.396 174.900 -0.012 0.000 0.976 253 G CA 0.504 45.592 45.100 -0.019 0.000 0.655 253 G HN 0.728 nan 8.290 nan 0.000 0.533 254 G N -0.873 107.962 108.800 0.059 0.000 2.543 254 G HA2 0.533 4.493 3.960 0.000 0.000 0.267 254 G HA3 0.533 4.493 3.960 0.000 0.000 0.267 254 G C 0.874 175.867 174.900 0.155 0.000 1.406 254 G CA 0.523 45.669 45.100 0.077 0.000 1.048 254 G HN 0.391 nan 8.290 nan 0.000 0.548 255 K N -1.501 118.971 120.400 0.121 0.000 2.155 255 K HA 0.068 4.388 4.320 0.000 0.000 0.203 255 K C 0.969 177.598 176.600 0.048 0.000 1.052 255 K CA -0.171 56.189 56.287 0.122 0.000 0.948 255 K CB -0.290 32.260 32.500 0.083 0.000 0.728 255 K HN 0.189 nan 8.250 nan 0.000 0.448 256 L N 2.131 123.370 121.223 0.027 0.000 2.499 256 L HA 0.136 4.476 4.340 0.000 0.000 0.273 256 L C -0.623 176.191 176.870 -0.094 0.000 1.195 256 L CA 0.782 55.608 54.840 -0.022 0.000 0.882 256 L CB 0.425 42.486 42.059 0.004 0.000 1.133 256 L HN 0.067 nan 8.230 nan 0.000 0.483 257 I N 5.402 125.880 120.570 -0.152 0.000 2.406 257 I HA 0.326 4.496 4.170 0.000 0.000 0.290 257 I C -0.064 175.981 176.117 -0.120 0.000 0.999 257 I CA -0.425 60.731 61.300 -0.240 0.000 1.124 257 I CB 1.558 39.330 38.000 -0.379 0.000 1.289 257 I HN 0.669 nan 8.210 nan 0.000 0.441 258 N N 4.619 123.271 118.700 -0.080 0.000 2.459 258 N HA 0.513 5.253 4.740 0.000 0.000 0.288 258 N C -1.270 174.243 175.510 0.005 0.000 1.186 258 N CA -0.606 52.435 53.050 -0.015 0.000 0.917 258 N CB 1.606 40.107 38.487 0.024 0.000 1.219 258 N HN 0.552 nan 8.380 nan 0.000 0.525 259 E N 0.460 120.679 120.200 0.031 0.000 2.340 259 E HA 0.267 4.617 4.350 0.000 0.000 0.273 259 E C -1.313 175.330 176.600 0.072 0.000 0.891 259 E CA -0.796 55.636 56.400 0.053 0.000 0.757 259 E CB 1.735 31.451 29.700 0.027 0.000 1.231 259 E HN 0.678 nan 8.360 nan 0.000 0.439 260 N N -0.076 118.680 118.700 0.093 0.000 2.726 260 N HA -0.152 4.589 4.740 0.000 0.000 0.253 260 N C -1.315 174.245 175.510 0.083 0.000 1.059 260 N CA -0.085 53.009 53.050 0.074 0.000 0.701 260 N CB -0.763 37.749 38.487 0.043 0.000 0.899 260 N HN 0.052 nan 8.380 nan 0.000 0.548 261 V N 1.283 121.286 119.914 0.149 0.000 2.459 261 V HA 0.146 4.266 4.120 0.000 0.000 0.295 261 V C 1.350 177.515 176.094 0.119 0.000 1.029 261 V CA -0.454 61.951 62.300 0.174 0.000 0.874 261 V CB 1.799 33.788 31.823 0.276 0.000 0.985 261 V HN 0.372 nan 8.190 nan 0.000 0.438 262 Q N 2.844 122.668 119.800 0.041 0.000 2.212 262 Q HA 0.118 4.458 4.340 0.000 0.000 0.199 262 Q C 0.730 176.779 176.000 0.082 0.000 0.950 262 Q CA 0.803 56.581 55.803 -0.042 0.000 0.863 262 Q CB 0.646 29.364 28.738 -0.033 0.000 0.944 262 Q HN 0.580 nan 8.270 nan 0.000 0.465 263 S N 0.443 116.255 115.700 0.187 0.000 2.649 263 S HA 0.376 4.846 4.470 0.000 0.000 0.274 263 S C -0.973 173.809 174.600 0.304 0.000 1.176 263 S CA -0.562 57.811 58.200 0.288 0.000 0.988 263 S CB 1.767 65.012 63.200 0.076 0.000 1.071 263 S HN 0.343 nan 8.310 nan 0.000 0.478 264 T N 3.205 117.999 114.554 0.401 0.000 2.912 264 T HA 0.630 4.981 4.350 0.000 0.000 0.288 264 T C -0.148 174.697 174.700 0.240 0.000 1.030 264 T CA -0.931 61.332 62.100 0.270 0.000 1.020 264 T CB 0.795 69.792 68.868 0.215 0.000 1.056 264 T HN 0.510 nan 8.240 nan 0.000 0.480 265 I N 2.423 123.092 120.570 0.165 0.000 2.441 265 I HA 0.261 4.432 4.170 0.000 0.000 0.287 265 I C -0.165 176.025 176.117 0.122 0.000 1.049 265 I CA -0.772 60.613 61.300 0.142 0.000 1.381 265 I CB 0.941 39.002 38.000 0.101 0.000 1.409 265 I HN 0.469 nan 8.210 nan 0.000 0.523 266 V N 9.031 129.018 119.914 0.122 0.000 2.326 266 V HA 0.288 4.408 4.120 0.000 0.000 0.281 266 V C -2.175 173.959 176.094 0.067 0.000 1.015 266 V CA -1.763 60.583 62.300 0.077 0.000 0.823 266 V CB 1.526 33.383 31.823 0.056 0.000 1.009 266 V HN 0.597 nan 8.190 nan 0.000 0.436 267 P HA 0.154 nan 4.420 nan 0.000 0.268 267 P C -0.115 177.210 177.300 0.043 0.000 1.208 267 P CA 0.049 63.182 63.100 0.055 0.000 0.777 267 P CB 0.556 32.291 31.700 0.059 0.000 0.875 268 A N 2.298 125.140 122.820 0.036 0.000 2.477 268 A HA 0.435 4.755 4.320 0.000 0.000 0.246 268 A C 1.475 179.081 177.584 0.037 0.000 1.078 268 A CA 0.526 52.570 52.037 0.012 0.000 0.770 268 A CB -1.376 17.629 19.000 0.008 0.000 1.011 268 A HN 0.874 nan 8.150 nan 0.000 0.494 269 G N 1.292 110.098 108.800 0.010 0.000 2.187 269 G HA2 0.062 4.022 3.960 0.000 0.000 0.261 269 G HA3 0.062 4.022 3.960 0.000 0.000 0.261 269 G C 0.750 175.763 174.900 0.188 0.000 1.000 269 G CA 1.008 46.169 45.100 0.103 0.000 0.718 269 G HN 1.921 nan 8.290 nan 0.000 0.519 270 G N -1.460 107.399 108.800 0.097 0.000 3.108 270 G HA2 0.998 4.959 3.960 0.000 0.000 0.268 270 G HA3 0.998 4.959 3.960 0.000 0.000 0.268 270 G C -0.126 174.802 174.900 0.047 0.000 1.361 270 G CA 0.511 45.673 45.100 0.103 0.000 1.047 270 G HN 1.691 nan 8.290 nan 0.000 0.540 271 S N -2.484 113.232 115.700 0.027 0.000 2.752 271 S HA 0.901 5.371 4.470 0.000 0.000 0.284 271 S C -0.783 173.803 174.600 -0.023 0.000 1.189 271 S CA -0.044 58.149 58.200 -0.011 0.000 0.835 271 S CB 1.532 64.719 63.200 -0.020 0.000 1.192 271 S HN 2.355 nan 8.310 nan 0.000 0.506 272 A N 0.050 122.837 122.820 -0.055 0.000 2.605 272 A HA 0.748 5.068 4.320 0.000 0.000 0.294 272 A C -1.722 175.802 177.584 -0.099 0.000 1.062 272 A CA -0.744 51.259 52.037 -0.056 0.000 0.682 272 A CB 0.877 19.838 19.000 -0.066 0.000 1.278 272 A HN 0.884 nan 8.150 nan 0.000 0.410 273 I N 1.926 122.456 120.570 -0.068 0.000 2.418 273 I HA 0.540 4.710 4.170 0.000 0.000 0.287 273 I C -0.431 175.648 176.117 -0.064 0.000 1.008 273 I CA -1.052 60.156 61.300 -0.154 0.000 1.104 273 I CB 1.918 39.709 38.000 -0.349 0.000 1.264 273 I HN 0.609 nan 8.210 nan 0.000 0.438 274 V N 2.242 122.053 119.914 -0.171 0.000 2.680 274 V HA 0.666 4.787 4.120 0.000 0.000 0.309 274 V C -0.652 175.432 176.094 -0.017 0.000 1.052 274 V CA -0.440 61.766 62.300 -0.158 0.000 0.908 274 V CB 1.983 33.463 31.823 -0.572 0.000 1.001 274 V HN 0.752 nan 8.190 nan 0.000 0.431 275 E N 3.734 124.003 120.200 0.114 0.000 2.272 275 E HA 0.775 5.125 4.350 0.000 0.000 0.269 275 E C -1.621 175.139 176.600 0.265 0.000 0.877 275 E CA -0.483 55.953 56.400 0.060 0.000 0.755 275 E CB 2.708 32.434 29.700 0.043 0.000 1.192 275 E HN 0.834 nan 8.360 nan 0.000 0.422 276 F N -0.416 119.596 119.950 0.103 0.000 2.678 276 F HA 0.483 5.010 4.527 0.000 0.000 0.308 276 F C -1.258 174.555 175.800 0.021 0.000 1.118 276 F CA -1.254 56.797 58.000 0.084 0.000 0.959 276 F CB 1.115 40.186 39.000 0.119 0.000 1.305 276 F HN 0.118 nan 8.300 nan 0.000 0.443 277 K N 2.375 122.892 120.400 0.195 0.000 2.211 277 K HA 0.642 4.963 4.320 0.000 0.000 0.275 277 K C -1.567 175.114 176.600 0.135 0.000 1.024 277 K CA -0.675 55.661 56.287 0.082 0.000 0.887 277 K CB 1.709 34.242 32.500 0.055 0.000 1.084 277 K HN 0.746 nan 8.250 nan 0.000 0.463 278 V N 5.744 125.702 119.914 0.073 0.000 2.322 278 V HA 0.025 4.146 4.120 0.000 0.000 0.258 278 V C -0.141 175.966 176.094 0.021 0.000 1.074 278 V CA -0.343 61.963 62.300 0.010 0.000 0.909 278 V CB 0.546 32.338 31.823 -0.052 0.000 1.090 278 V HN 0.864 nan 8.190 nan 0.000 0.486 279 D N 3.677 124.099 120.400 0.037 0.000 2.340 279 D HA 0.129 4.769 4.640 0.000 0.000 0.220 279 D C 0.428 176.769 176.300 0.069 0.000 1.039 279 D CA 0.284 54.314 54.000 0.049 0.000 0.866 279 D CB 0.531 41.358 40.800 0.045 0.000 0.913 279 D HN 0.535 nan 8.370 nan 0.000 0.523 280 I N -1.975 118.658 120.570 0.106 0.000 2.692 280 I HA 0.440 4.610 4.170 0.000 0.000 0.293 280 I C -3.057 173.185 176.117 0.207 0.000 1.200 280 I CA -2.614 58.765 61.300 0.132 0.000 1.036 280 I CB 2.544 40.616 38.000 0.120 0.000 1.258 280 I HN -0.375 nan 8.210 nan 0.000 0.421 281 P HA 0.450 nan 4.420 nan 0.000 0.269 281 P C -0.137 177.250 177.300 0.146 0.000 1.211 281 P CA 0.532 63.727 63.100 0.157 0.000 0.781 281 P CB 0.505 32.258 31.700 0.087 0.000 0.877 282 G N 0.414 109.282 108.800 0.113 0.000 2.359 282 G HA2 0.009 3.969 3.960 0.000 0.000 0.303 282 G HA3 0.009 3.969 3.960 0.000 0.000 0.303 282 G C -1.753 173.065 174.900 -0.136 0.000 1.293 282 G CA -0.822 44.231 45.100 -0.077 0.000 0.964 282 G HN 0.449 nan 8.290 nan 0.000 0.531 283 N N 0.119 118.638 118.700 -0.301 0.000 2.425 283 N HA 0.558 5.298 4.740 0.000 0.000 0.268 283 N C -1.423 173.821 175.510 -0.442 0.000 0.991 283 N CA -0.071 52.852 53.050 -0.212 0.000 0.931 283 N CB 1.259 39.678 38.487 -0.113 0.000 1.130 283 N HN 0.404 nan 8.380 nan 0.000 0.493 284 Y N -0.057 120.224 120.300 -0.032 0.000 2.335 284 Y HA 0.284 4.834 4.550 0.000 0.000 0.338 284 Y C 1.028 176.880 175.900 -0.080 0.000 0.977 284 Y CA -0.888 57.168 58.100 -0.073 0.000 1.114 284 Y CB 1.645 40.055 38.460 -0.084 0.000 1.182 284 Y HN 0.299 nan 8.280 nan 0.000 0.463 285 T N 4.034 118.587 114.554 -0.002 0.000 2.779 285 T HA 0.652 5.002 4.350 0.000 0.000 0.280 285 T C -0.699 173.952 174.700 -0.081 0.000 0.987 285 T CA -0.865 61.221 62.100 -0.024 0.000 0.966 285 T CB 0.012 68.874 68.868 -0.010 0.000 0.933 285 T HN 0.547 nan 8.240 nan 0.000 0.442 286 L N 4.615 125.785 121.223 -0.088 0.000 2.349 286 L HA 0.817 5.157 4.340 0.000 0.000 0.275 286 L C 0.288 177.158 176.870 -0.001 0.000 1.115 286 L CA -1.093 53.636 54.840 -0.186 0.000 0.820 286 L CB 0.738 42.657 42.059 -0.233 0.000 1.135 286 L HN 0.684 nan 8.230 nan 0.000 0.445 287 V N -1.626 118.284 119.914 -0.008 0.000 3.206 287 V HA 0.512 4.632 4.120 0.000 0.000 0.305 287 V C -1.317 174.939 176.094 0.271 0.000 1.257 287 V CA -0.873 61.530 62.300 0.172 0.000 1.057 287 V CB 2.308 34.082 31.823 -0.083 0.000 1.075 287 V HN 0.738 nan 8.190 nan 0.000 0.443 288 D N 0.487 121.022 120.400 0.225 0.000 2.317 288 D HA 0.251 4.892 4.640 0.000 0.000 0.234 288 D C 0.471 176.850 176.300 0.132 0.000 1.112 288 D CA -0.010 54.132 54.000 0.237 0.000 0.840 288 D CB 0.972 41.847 40.800 0.125 0.000 1.078 288 D HN 0.798 nan 8.370 nan 0.000 0.486 289 H N 2.583 121.725 119.070 0.119 0.000 2.562 289 H HA 0.035 4.591 4.556 0.000 0.000 0.272 289 H C -0.030 175.335 175.328 0.063 0.000 1.019 289 H CA 0.363 56.447 56.048 0.059 0.000 1.160 289 H CB 0.361 30.112 29.762 -0.018 0.000 1.334 289 H HN 0.151 nan 8.280 nan 0.000 0.611 290 S N 1.842 117.652 115.700 0.183 0.000 4.087 290 S HA 0.050 4.520 4.470 0.000 0.000 0.213 290 S C 1.746 176.427 174.600 0.137 0.000 1.415 290 S CA -0.460 57.842 58.200 0.169 0.000 0.893 290 S CB -0.405 62.876 63.200 0.134 0.000 1.529 290 S HN 0.313 nan 8.310 nan 0.000 0.457 291 I N 1.448 122.081 120.570 0.105 0.000 2.247 291 I HA -0.303 3.867 4.170 0.000 0.000 0.249 291 I C 1.608 177.715 176.117 -0.016 0.000 1.027 291 I CA 1.965 63.265 61.300 0.000 0.000 1.316 291 I CB -0.912 37.059 38.000 -0.048 0.000 1.007 291 I HN 0.524 nan 8.210 nan 0.000 0.430 292 F N 0.440 120.429 119.950 0.065 0.000 2.451 292 F HA -0.135 4.393 4.527 0.001 0.000 0.299 292 F C 2.508 178.309 175.800 0.001 0.000 1.101 292 F CA 0.859 58.889 58.000 0.050 0.000 1.436 292 F CB -0.397 38.617 39.000 0.023 0.000 1.074 292 F HN 0.089 nan 8.300 nan 0.000 0.553 293 R N -0.242 120.321 120.500 0.105 0.000 2.090 293 R HA -0.033 4.307 4.340 0.000 0.000 0.228 293 R C 2.469 178.708 176.300 -0.101 0.000 1.110 293 R CA 1.064 57.163 56.100 -0.002 0.000 0.973 293 R CB -0.633 29.655 30.300 -0.019 0.000 0.869 293 R HN 0.245 nan 8.270 nan 0.000 0.440 294 A N 0.690 123.413 122.820 -0.162 0.000 1.855 294 A HA -0.097 4.224 4.320 0.000 0.000 0.215 294 A C 1.689 178.969 177.584 -0.506 0.000 1.191 294 A CA 1.151 52.959 52.037 -0.381 0.000 0.613 294 A CB -0.499 18.175 19.000 -0.543 0.000 0.829 294 A HN 0.247 nan 8.150 nan 0.000 0.442 295 F N -0.292 119.588 119.950 -0.116 0.000 2.789 295 F HA 0.148 4.675 4.527 0.000 0.000 0.300 295 F C 1.929 177.684 175.800 -0.076 0.000 1.132 295 F CA 0.438 58.371 58.000 -0.112 0.000 1.404 295 F CB 0.207 39.101 39.000 -0.176 0.000 1.114 295 F HN 0.249 nan 8.300 nan 0.000 0.584 296 N N -0.660 118.075 118.700 0.058 0.000 2.297 296 N HA 0.083 4.823 4.740 0.000 0.000 0.208 296 N C 1.075 176.565 175.510 -0.034 0.000 1.176 296 N CA 0.284 53.367 53.050 0.054 0.000 0.882 296 N CB 0.460 39.040 38.487 0.155 0.000 1.134 296 N HN 0.250 nan 8.380 nan 0.000 0.489 297 K N 0.043 120.405 120.400 -0.064 0.000 2.402 297 K HA 0.243 4.564 4.320 0.000 0.000 0.204 297 K C 0.581 177.126 176.600 -0.092 0.000 1.056 297 K CA 0.276 56.486 56.287 -0.128 0.000 1.069 297 K CB 1.678 34.107 32.500 -0.118 0.000 0.888 297 K HN 0.139 nan 8.250 nan 0.000 0.546 298 G N 1.354 110.100 108.800 -0.089 0.000 2.179 298 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 298 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 298 G C 0.382 175.180 174.900 -0.169 0.000 0.990 298 G CA -0.053 45.003 45.100 -0.074 0.000 0.646 298 G HN 0.307 nan 8.290 nan 0.000 0.517 299 A N 0.446 123.100 122.820 -0.277 0.000 3.051 299 A HA 0.656 4.977 4.320 0.000 0.000 0.257 299 A C 0.246 177.690 177.584 -0.234 0.000 1.785 299 A CA 0.685 52.398 52.037 -0.540 0.000 1.420 299 A CB -0.331 18.363 19.000 -0.511 0.000 1.063 299 A HN 1.305 nan 8.150 nan 0.000 0.630 300 L N 1.007 122.214 121.223 -0.028 0.000 2.439 300 L HA 0.757 5.097 4.340 0.000 0.000 0.270 300 L C 0.025 177.034 176.870 0.231 0.000 0.972 300 L CA -0.400 54.487 54.840 0.078 0.000 0.836 300 L CB 1.936 43.893 42.059 -0.170 0.000 1.255 300 L HN 0.449 nan 8.230 nan 0.000 0.404 301 G N 3.146 112.081 108.800 0.226 0.000 2.630 301 G HA2 0.681 4.641 3.960 0.000 0.000 0.296 301 G HA3 0.681 4.641 3.960 0.000 0.000 0.296 301 G C -1.825 173.087 174.900 0.020 0.000 1.285 301 G CA -0.449 44.719 45.100 0.114 0.000 0.958 301 G HN 0.532 nan 8.290 nan 0.000 0.479 302 Q N -0.741 119.056 119.800 -0.005 0.000 2.372 302 Q HA 0.512 4.852 4.340 0.000 0.000 0.273 302 Q C -1.736 174.245 176.000 -0.031 0.000 1.078 302 Q CA -0.869 54.930 55.803 -0.007 0.000 0.806 302 Q CB 3.108 31.849 28.738 0.005 0.000 1.332 302 Q HN 0.374 nan 8.270 nan 0.000 0.435 303 L N 2.025 123.261 121.223 0.022 0.000 2.342 303 L HA 0.437 4.777 4.340 0.000 0.000 0.276 303 L C -1.442 175.511 176.870 0.138 0.000 0.997 303 L CA -0.229 54.626 54.840 0.026 0.000 0.838 303 L CB 1.184 43.285 42.059 0.070 0.000 1.224 303 L HN 0.415 nan 8.230 nan 0.000 0.416 304 K N 4.282 124.735 120.400 0.088 0.000 2.234 304 K HA 0.585 4.905 4.320 0.000 0.000 0.277 304 K C -1.038 175.650 176.600 0.146 0.000 1.038 304 K CA -0.539 55.815 56.287 0.112 0.000 0.888 304 K CB 1.738 34.275 32.500 0.062 0.000 1.091 304 K HN 0.414 nan 8.250 nan 0.000 0.467 305 V N 3.718 123.757 119.914 0.208 0.000 2.370 305 V HA 0.195 4.315 4.120 0.000 0.000 0.283 305 V C -0.103 176.074 176.094 0.139 0.000 1.023 305 V CA -0.718 61.696 62.300 0.190 0.000 0.857 305 V CB 1.324 33.309 31.823 0.270 0.000 0.985 305 V HN 0.736 nan 8.190 nan 0.000 0.443 306 E N 2.453 122.714 120.200 0.102 0.000 2.222 306 E HA 0.819 5.169 4.350 0.000 0.000 0.272 306 E C 0.391 177.032 176.600 0.069 0.000 0.982 306 E CA -0.017 56.429 56.400 0.076 0.000 0.842 306 E CB 2.209 31.946 29.700 0.061 0.000 1.144 306 E HN 0.937 nan 8.360 nan 0.000 0.397 307 G N 0.250 109.084 108.800 0.056 0.000 2.334 307 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 307 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 307 G C -1.739 173.187 174.900 0.043 0.000 1.327 307 G CA -0.299 44.830 45.100 0.049 0.000 0.979 307 G HN 0.643 nan 8.290 nan 0.000 0.471 308 A N -0.295 122.549 122.820 0.040 0.000 2.356 308 A HA 0.782 5.102 4.320 0.000 0.000 0.310 308 A C -0.088 177.518 177.584 0.036 0.000 1.075 308 A CA -0.273 51.785 52.037 0.034 0.000 0.746 308 A CB 0.964 19.981 19.000 0.027 0.000 1.221 308 A HN 0.665 nan 8.150 nan 0.000 0.443 309 E N 1.680 121.899 120.200 0.032 0.000 2.608 309 E HA -0.058 4.292 4.350 0.000 0.000 0.259 309 E C -0.365 176.251 176.600 0.027 0.000 0.951 309 E CA 0.442 56.860 56.400 0.030 0.000 0.945 309 E CB 0.385 30.099 29.700 0.022 0.000 0.916 309 E HN 0.482 nan 8.360 nan 0.000 0.477 310 N N 4.569 123.287 118.700 0.030 0.000 2.573 310 N HA 0.188 4.928 4.740 0.000 0.000 0.262 310 N C -2.353 173.170 175.510 0.022 0.000 1.029 310 N CA -2.167 50.898 53.050 0.025 0.000 0.882 310 N CB 1.450 39.954 38.487 0.028 0.000 1.204 310 N HN 0.099 nan 8.380 nan 0.000 0.519 311 P HA -0.034 nan 4.420 nan 0.000 0.220 311 P C 0.607 177.914 177.300 0.012 0.000 1.148 311 P CA 1.008 64.116 63.100 0.012 0.000 0.803 311 P CB 0.501 32.207 31.700 0.009 0.000 0.782 312 E N -1.075 119.133 120.200 0.013 0.000 2.333 312 E HA -0.122 4.228 4.350 0.000 0.000 0.198 312 E C 1.458 178.066 176.600 0.014 0.000 1.007 312 E CA 0.602 57.009 56.400 0.012 0.000 0.845 312 E CB -0.195 29.512 29.700 0.013 0.000 0.766 312 E HN 0.241 nan 8.360 nan 0.000 0.507 313 I N -0.436 120.145 120.570 0.018 0.000 2.628 313 I HA 0.140 4.310 4.170 0.000 0.000 0.255 313 I C 1.024 177.153 176.117 0.019 0.000 1.119 313 I CA 0.811 62.125 61.300 0.022 0.000 1.448 313 I CB -0.092 37.927 38.000 0.033 0.000 1.133 313 I HN 0.120 nan 8.210 nan 0.000 0.438 314 M N 0.000 119.610 119.600 0.017 0.000 2.572 314 M HA 0.000 4.480 4.480 0.000 0.000 0.227 314 M CA 0.000 55.306 55.300 0.010 0.000 0.988 314 M CB 0.000 32.606 32.600 0.011 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411