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 1kbv_1_C 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 0.000 176.572 176.600 -0.046 0.000 1.382 13 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 13 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 14 L N 5.099 126.296 121.223 -0.043 0.000 2.397 14 L HA 0.492 4.862 4.340 0.051 0.000 0.271 14 L C -1.794 175.054 176.870 -0.037 0.000 1.148 14 L CA -1.783 53.034 54.840 -0.038 0.000 0.825 14 L CB 0.522 42.555 42.059 -0.043 0.000 1.117 14 L HN 0.499 nan 8.230 nan 0.000 0.456 15 P HA 0.078 nan 4.420 nan 0.000 0.271 15 P C -0.989 176.304 177.300 -0.012 0.000 1.218 15 P CA -0.204 62.889 63.100 -0.011 0.000 0.780 15 P CB 0.823 32.546 31.700 0.038 0.000 0.901 16 V N 4.729 124.631 119.914 -0.020 0.000 2.398 16 V HA 0.431 4.582 4.120 0.051 0.000 0.286 16 V C 0.265 176.344 176.094 -0.024 0.000 1.026 16 V CA -0.228 62.053 62.300 -0.032 0.000 0.868 16 V CB 0.844 32.644 31.823 -0.038 0.000 0.982 16 V HN 0.377 nan 8.190 nan 0.000 0.443 17 I N 3.101 123.649 120.570 -0.036 0.000 2.647 17 I HA 0.447 4.648 4.170 0.051 0.000 0.295 17 I C -0.779 175.307 176.117 -0.052 0.000 1.078 17 I CA -0.761 60.519 61.300 -0.034 0.000 1.048 17 I CB 2.467 40.450 38.000 -0.029 0.000 1.239 17 I HN 0.443 nan 8.210 nan 0.000 0.421 18 D N 4.107 124.481 120.400 -0.044 0.000 2.304 18 D HA 0.412 5.083 4.640 0.051 0.000 0.250 18 D C -0.030 176.236 176.300 -0.057 0.000 1.107 18 D CA 0.022 53.993 54.000 -0.048 0.000 0.885 18 D CB 1.984 42.763 40.800 -0.035 0.000 1.192 18 D HN 0.585 nan 8.370 nan 0.000 0.436 19 A N 2.007 124.787 122.820 -0.067 0.000 2.351 19 A HA 0.394 4.745 4.320 0.051 0.000 0.257 19 A C -0.121 177.425 177.584 -0.063 0.000 1.087 19 A CA -0.495 51.496 52.037 -0.076 0.000 0.798 19 A CB 0.698 19.643 19.000 -0.091 0.000 1.033 19 A HN 0.364 nan 8.150 nan 0.000 0.488 20 V N 2.557 122.430 119.914 -0.069 0.000 2.347 20 V HA 0.520 4.671 4.120 0.051 0.000 0.280 20 V C 0.509 176.561 176.094 -0.071 0.000 1.021 20 V CA 0.096 62.360 62.300 -0.060 0.000 0.847 20 V CB 0.924 32.713 31.823 -0.057 0.000 0.990 20 V HN 1.128 nan 8.190 nan 0.000 0.444 21 T N 1.135 115.650 114.554 -0.064 0.000 2.932 21 T HA 0.848 5.228 4.350 0.051 0.000 0.289 21 T C -0.212 174.452 174.700 -0.061 0.000 1.039 21 T CA -0.587 61.469 62.100 -0.074 0.000 1.024 21 T CB 2.160 70.986 68.868 -0.071 0.000 1.090 21 T HN 0.691 nan 8.240 nan 0.000 0.496 22 T N -0.901 113.621 114.554 -0.053 0.000 2.906 22 T HA 0.508 4.889 4.350 0.051 0.000 0.295 22 T C -0.724 174.019 174.700 0.071 0.000 1.061 22 T CA -0.889 61.219 62.100 0.013 0.000 1.000 22 T CB 1.251 70.147 68.868 0.047 0.000 1.103 22 T HN 0.722 nan 8.240 nan 0.000 0.486 23 H N 0.723 119.886 119.070 0.155 0.000 2.551 23 H HA 0.600 5.186 4.556 0.050 0.000 0.358 23 H C 0.593 176.060 175.328 0.230 0.000 1.151 23 H CA -0.020 56.137 56.048 0.181 0.000 1.374 23 H CB 1.332 31.160 29.762 0.111 0.000 1.473 23 H HN 1.020 nan 8.280 nan 0.000 0.574 24 A N 3.660 126.704 122.820 0.374 0.000 2.440 24 A HA 0.414 4.764 4.320 0.051 0.000 0.251 24 A C -1.780 175.898 177.584 0.157 0.000 1.089 24 A CA -0.320 51.841 52.037 0.207 0.000 0.779 24 A CB 0.025 18.895 19.000 -0.217 0.000 1.022 24 A HN 0.794 nan 8.150 nan 0.000 0.492 25 P HA -0.097 nan 4.420 nan 0.000 0.535 25 P C -0.342 177.191 177.300 0.389 0.000 0.628 25 P CA 0.300 63.567 63.100 0.278 0.000 2.509 25 P CB -1.107 30.725 31.700 0.219 0.000 1.141 26 E N 0.527 120.913 120.200 0.309 0.000 2.383 26 E HA 0.401 4.782 4.350 0.051 0.000 0.264 26 E C -0.260 176.451 176.600 0.184 0.000 1.050 26 E CA -0.279 56.256 56.400 0.225 0.000 0.896 26 E CB 0.918 30.714 29.700 0.161 0.000 0.982 26 E HN -0.160 nan 8.360 nan 0.000 0.424 27 V N 3.563 123.514 119.914 0.061 0.000 2.604 27 V HA 0.280 4.431 4.120 0.051 0.000 0.305 27 V C -2.230 173.810 176.094 -0.091 0.000 1.043 27 V CA -2.086 60.175 62.300 -0.064 0.000 0.888 27 V CB 1.661 33.445 31.823 -0.066 0.000 0.995 27 V HN 0.603 nan 8.190 nan 0.000 0.429 28 P HA 0.239 nan 4.420 nan 0.000 0.270 28 P C -2.608 174.630 177.300 -0.104 0.000 1.223 28 P CA -0.882 62.151 63.100 -0.112 0.000 0.785 28 P CB -0.157 31.462 31.700 -0.135 0.000 0.923 29 P HA 0.069 nan 4.420 nan 0.000 0.269 29 P C -0.538 176.714 177.300 -0.080 0.000 1.217 29 P CA 0.133 63.191 63.100 -0.069 0.000 0.783 29 P CB 0.228 31.895 31.700 -0.055 0.000 0.898 30 A N 2.515 125.294 122.820 -0.068 0.000 2.425 30 A HA 0.212 4.563 4.320 0.051 0.000 0.242 30 A C 0.262 177.800 177.584 -0.076 0.000 1.077 30 A CA -0.204 51.792 52.037 -0.068 0.000 0.781 30 A CB -0.502 18.468 19.000 -0.050 0.000 1.020 30 A HN 0.490 nan 8.150 nan 0.000 0.494 31 I N 1.179 121.698 120.570 -0.086 0.000 2.337 31 I HA 0.264 4.464 4.170 0.051 0.000 0.291 31 I C 0.852 176.907 176.117 -0.103 0.000 1.046 31 I CA 0.472 61.710 61.300 -0.103 0.000 1.324 31 I CB 0.814 38.741 38.000 -0.121 0.000 1.409 31 I HN 0.811 nan 8.210 nan 0.000 0.494 32 D N 8.022 128.361 120.400 -0.101 0.000 2.970 32 D HA 0.404 5.074 4.640 0.051 0.000 0.282 32 D C 0.188 176.410 176.300 -0.131 0.000 1.291 32 D CA -0.608 53.337 54.000 -0.092 0.000 0.967 32 D CB 0.158 40.923 40.800 -0.059 0.000 1.017 32 D HN 0.633 nan 8.370 nan 0.000 0.512 33 R N 0.004 120.376 120.500 -0.213 0.000 2.604 33 R HA 0.498 4.869 4.340 0.051 0.000 0.281 33 R C -1.497 174.570 176.300 -0.387 0.000 1.020 33 R CA -0.837 55.021 56.100 -0.404 0.000 0.899 33 R CB 1.571 31.456 30.300 -0.692 0.000 1.205 33 R HN 0.101 nan 8.270 nan 0.000 0.450 34 D N 2.336 122.551 120.400 -0.308 0.000 2.894 34 D HA 0.119 4.790 4.640 0.051 0.000 0.273 34 D C -0.766 175.526 176.300 -0.013 0.000 1.328 34 D CA -0.263 53.663 54.000 -0.124 0.000 0.845 34 D CB -0.056 40.736 40.800 -0.014 0.000 1.072 34 D HN 0.571 nan 8.370 nan 0.000 0.484 35 Y N -3.345 116.936 120.300 -0.032 0.000 2.581 35 Y HA 0.657 5.238 4.550 0.052 0.000 0.337 35 Y C -3.198 172.674 175.900 -0.046 0.000 1.108 35 Y CA -2.859 55.220 58.100 -0.035 0.000 1.033 35 Y CB 0.077 38.516 38.460 -0.034 0.000 1.318 35 Y HN -0.325 nan 8.280 nan 0.000 0.459 36 P HA 0.570 nan 4.420 nan 0.000 0.272 36 P C -1.002 176.371 177.300 0.122 0.000 1.223 36 P CA 0.118 63.254 63.100 0.059 0.000 0.784 36 P CB 1.111 32.827 31.700 0.026 0.000 0.923 37 A N 1.425 124.254 122.820 0.014 0.000 2.606 37 A HA 0.579 4.930 4.320 0.051 0.000 0.293 37 A C -1.171 176.370 177.584 -0.072 0.000 1.082 37 A CA -0.734 51.312 52.037 0.014 0.000 0.685 37 A CB 1.216 20.237 19.000 0.035 0.000 1.284 37 A HN 0.404 nan 8.150 nan 0.000 0.408 38 K N 1.192 121.547 120.400 -0.075 0.000 2.267 38 K HA 0.544 4.895 4.320 0.051 0.000 0.282 38 K C -1.268 175.256 176.600 -0.128 0.000 1.078 38 K CA -0.205 56.007 56.287 -0.124 0.000 0.903 38 K CB 0.729 33.166 32.500 -0.105 0.000 1.111 38 K HN 0.434 nan 8.250 nan 0.000 0.475 39 V N 5.762 125.570 119.914 -0.178 0.000 2.350 39 V HA 0.323 4.474 4.120 0.051 0.000 0.276 39 V C 0.080 176.070 176.094 -0.174 0.000 1.028 39 V CA -0.814 61.387 62.300 -0.164 0.000 0.860 39 V CB 1.078 32.790 31.823 -0.185 0.000 0.990 39 V HN 0.724 nan 8.190 nan 0.000 0.453 40 R N 3.381 123.808 120.500 -0.122 0.000 2.298 40 R HA 0.630 5.000 4.340 0.051 0.000 0.310 40 R C -0.936 175.314 176.300 -0.083 0.000 1.068 40 R CA -0.308 55.733 56.100 -0.099 0.000 0.957 40 R CB 1.446 31.708 30.300 -0.064 0.000 1.003 40 R HN 0.534 nan 8.270 nan 0.000 0.454 41 V N 3.526 123.399 119.914 -0.069 0.000 2.656 41 V HA 0.340 4.491 4.120 0.051 0.000 0.307 41 V C -0.325 175.774 176.094 0.009 0.000 1.051 41 V CA -0.935 61.341 62.300 -0.040 0.000 0.893 41 V CB 2.157 33.953 31.823 -0.046 0.000 0.999 41 V HN 0.670 nan 8.190 nan 0.000 0.426 42 K N 4.910 125.312 120.400 0.004 0.000 2.244 42 K HA 0.797 5.147 4.320 0.051 0.000 0.260 42 K C -1.121 175.481 176.600 0.003 0.000 0.951 42 K CA -0.479 55.817 56.287 0.014 0.000 0.826 42 K CB 1.921 34.420 32.500 -0.001 0.000 1.108 42 K HN 0.586 nan 8.250 nan 0.000 0.433 43 M N 1.986 121.582 119.600 -0.006 0.000 2.446 43 M HA 0.324 4.834 4.480 0.051 0.000 0.294 43 M C -0.987 175.182 176.300 -0.219 0.000 1.158 43 M CA -0.698 54.564 55.300 -0.063 0.000 0.899 43 M CB 2.681 35.273 32.600 -0.013 0.000 1.687 43 M HN 0.566 nan 8.290 nan 0.000 0.455 44 E N 1.753 121.854 120.200 -0.164 0.000 2.293 44 E HA 0.557 4.937 4.350 0.051 0.000 0.270 44 E C -1.285 175.201 176.600 -0.189 0.000 0.879 44 E CA -0.586 55.676 56.400 -0.229 0.000 0.756 44 E CB 2.144 31.778 29.700 -0.110 0.000 1.208 44 E HN 0.710 nan 8.360 nan 0.000 0.428 45 T N 0.425 114.803 114.554 -0.294 0.000 2.771 45 T HA 0.551 4.932 4.350 0.051 0.000 0.281 45 T C -0.613 173.940 174.700 -0.246 0.000 0.982 45 T CA -0.765 61.147 62.100 -0.313 0.000 0.978 45 T CB 1.365 69.960 68.868 -0.456 0.000 0.930 45 T HN 0.229 nan 8.240 nan 0.000 0.447 46 V N 2.436 122.226 119.914 -0.208 0.000 2.760 46 V HA 0.526 4.676 4.120 0.051 0.000 0.309 46 V C -1.194 174.850 176.094 -0.084 0.000 1.077 46 V CA -0.807 61.422 62.300 -0.119 0.000 0.910 46 V CB 2.067 33.861 31.823 -0.048 0.000 1.008 46 V HN 1.041 nan 8.190 nan 0.000 0.424 47 E N 5.654 125.825 120.200 -0.048 0.000 2.174 47 E HA 0.631 5.012 4.350 0.051 0.000 0.282 47 E C -1.051 175.610 176.600 0.101 0.000 0.992 47 E CA -0.626 55.815 56.400 0.068 0.000 0.803 47 E CB 1.511 31.212 29.700 0.001 0.000 1.090 47 E HN 0.728 nan 8.360 nan 0.000 0.396 48 K N 0.361 120.860 120.400 0.165 0.000 2.556 48 K HA 0.481 4.831 4.320 0.051 0.000 0.274 48 K C -1.058 175.651 176.600 0.182 0.000 0.966 48 K CA -0.944 55.421 56.287 0.131 0.000 0.865 48 K CB 1.522 34.075 32.500 0.089 0.000 1.444 48 K HN 0.104 nan 8.250 nan 0.000 0.433 49 T N 2.508 117.141 114.554 0.131 0.000 2.767 49 T HA 0.497 4.878 4.350 0.051 0.000 0.288 49 T C -0.379 174.424 174.700 0.171 0.000 0.963 49 T CA -0.452 61.734 62.100 0.143 0.000 1.019 49 T CB 0.202 69.111 68.868 0.070 0.000 0.923 49 T HN 0.443 nan 8.240 nan 0.000 0.468 50 M N 1.814 121.593 119.600 0.298 0.000 2.667 50 M HA 0.472 4.982 4.480 0.051 0.000 0.286 50 M C -0.399 176.069 176.300 0.281 0.000 1.270 50 M CA -1.167 54.275 55.300 0.237 0.000 0.826 50 M CB 2.370 35.071 32.600 0.169 0.000 1.743 50 M HN 0.328 nan 8.290 nan 0.000 0.460 51 K N 0.883 121.370 120.400 0.145 0.000 2.339 51 K HA 0.198 4.549 4.320 0.051 0.000 0.286 51 K C 0.359 177.074 176.600 0.191 0.000 1.050 51 K CA -0.153 56.197 56.287 0.105 0.000 0.956 51 K CB 0.964 33.467 32.500 0.004 0.000 0.990 51 K HN 0.660 nan 8.250 nan 0.000 0.475 52 M N 2.505 122.146 119.600 0.068 0.000 2.429 52 M HA 0.219 4.729 4.480 0.051 0.000 0.265 52 M C -0.476 175.740 176.300 -0.140 0.000 1.120 52 M CA 1.240 56.472 55.300 -0.114 0.000 1.173 52 M CB 0.140 32.433 32.600 -0.511 0.000 1.343 52 M HN 0.772 nan 8.290 nan 0.000 0.464 53 D N -1.010 119.339 120.400 -0.085 0.000 2.677 53 D HA 0.159 4.830 4.640 0.051 0.000 0.298 53 D C -1.696 174.616 176.300 0.019 0.000 1.250 53 D CA -0.413 53.587 54.000 -0.000 0.000 0.888 53 D CB 1.090 41.947 40.800 0.094 0.000 1.397 53 D HN 0.040 nan 8.370 nan 0.000 0.461 54 D N -0.397 120.023 120.400 0.034 0.000 2.472 54 D HA 0.360 5.031 4.640 0.051 0.000 0.248 54 D C 1.180 177.499 176.300 0.032 0.000 1.174 54 D CA 1.934 55.950 54.000 0.026 0.000 0.883 54 D CB 0.026 40.842 40.800 0.026 0.000 1.149 54 D HN 0.624 nan 8.370 nan 0.000 0.488 55 G N 2.411 111.225 108.800 0.024 0.000 2.162 55 G HA2 -0.208 3.782 3.960 0.051 0.000 0.260 55 G HA3 -0.208 3.782 3.960 0.051 0.000 0.260 55 G C 0.114 175.034 174.900 0.033 0.000 0.976 55 G CA 0.416 45.532 45.100 0.027 0.000 0.655 55 G HN 0.624 nan 8.290 nan 0.000 0.533 56 V N 0.625 120.557 119.914 0.029 0.000 2.448 56 V HA 0.612 4.763 4.120 0.051 0.000 0.295 56 V C 0.052 176.153 176.094 0.011 0.000 1.025 56 V CA -0.812 61.502 62.300 0.024 0.000 0.859 56 V CB 1.762 33.595 31.823 0.017 0.000 0.988 56 V HN 0.371 nan 8.190 nan 0.000 0.431 57 E N 2.903 123.121 120.200 0.029 0.000 2.244 57 E HA 0.635 5.015 4.350 0.051 0.000 0.266 57 E C -1.817 174.823 176.600 0.066 0.000 0.914 57 E CA -0.765 55.669 56.400 0.055 0.000 0.794 57 E CB 3.032 32.760 29.700 0.046 0.000 1.210 57 E HN 0.621 nan 8.360 nan 0.000 0.414 58 Y N 0.538 120.770 120.300 -0.113 0.000 2.534 58 Y HA 0.369 4.951 4.550 0.052 0.000 0.345 58 Y C -1.101 174.664 175.900 -0.226 0.000 1.031 58 Y CA -1.142 56.782 58.100 -0.295 0.000 1.022 58 Y CB 1.631 39.670 38.460 -0.703 0.000 1.292 58 Y HN 0.357 nan 8.280 nan 0.000 0.459 59 R N 4.303 124.356 120.500 -0.746 0.000 2.408 59 R HA 0.310 4.681 4.340 0.051 0.000 0.308 59 R C -1.970 174.110 176.300 -0.367 0.000 1.210 59 R CA -0.186 55.693 56.100 -0.369 0.000 1.115 59 R CB -0.922 29.201 30.300 -0.295 0.000 1.127 59 R HN 0.539 nan 8.270 nan 0.000 0.523 60 Y N 2.148 122.471 120.300 0.038 0.000 2.336 60 Y HA 0.238 4.818 4.550 0.049 0.000 0.331 60 Y C 0.070 176.121 175.900 0.251 0.000 1.211 60 Y CA 0.052 58.243 58.100 0.152 0.000 1.346 60 Y CB 0.687 39.241 38.460 0.157 0.000 1.271 60 Y HN 0.355 nan 8.280 nan 0.000 0.538 61 W N 2.253 123.621 121.300 0.114 0.000 2.417 61 W HA 0.476 5.167 4.660 0.051 0.000 0.315 61 W C -0.312 176.121 176.519 -0.144 0.000 1.045 61 W CA -1.479 55.823 57.345 -0.072 0.000 1.221 61 W CB 1.274 30.674 29.460 -0.100 0.000 1.309 61 W HN 0.478 nan 8.180 nan 0.000 0.453 62 T N -0.439 114.103 114.554 -0.020 0.000 2.916 62 T HA 0.734 5.114 4.350 0.051 0.000 0.292 62 T C -1.165 173.404 174.700 -0.218 0.000 1.064 62 T CA -0.651 61.391 62.100 -0.097 0.000 1.011 62 T CB 1.772 70.652 68.868 0.021 0.000 1.152 62 T HN -0.050 nan 8.240 nan 0.000 0.510 63 F N 1.755 121.727 119.950 0.037 0.000 2.361 63 F HA 0.383 4.939 4.527 0.049 0.000 0.364 63 F C 0.754 176.600 175.800 0.078 0.000 1.120 63 F CA -0.753 57.282 58.000 0.058 0.000 1.102 63 F CB 0.415 39.533 39.000 0.197 0.000 1.183 63 F HN 0.762 nan 8.300 nan 0.000 0.476 64 D N 2.900 123.424 120.400 0.206 0.000 2.870 64 D HA -0.199 4.472 4.640 0.051 0.000 0.228 64 D C 1.312 177.758 176.300 0.243 0.000 1.147 64 D CA 1.449 55.558 54.000 0.182 0.000 0.757 64 D CB -0.963 39.928 40.800 0.151 0.000 1.091 64 D HN 1.037 nan 8.370 nan 0.000 0.429 65 G N -0.698 108.185 108.800 0.139 0.000 2.213 65 G HA2 -0.262 3.729 3.960 0.051 0.000 0.236 65 G HA3 -0.262 3.729 3.960 0.051 0.000 0.236 65 G C 0.035 174.956 174.900 0.035 0.000 0.991 65 G CA 0.590 45.737 45.100 0.078 0.000 0.629 65 G HN 0.568 nan 8.290 nan 0.000 0.517 66 D N -1.636 118.818 120.400 0.091 0.000 2.768 66 D HA 0.573 5.244 4.640 0.051 0.000 0.327 66 D C -0.943 175.374 176.300 0.028 0.000 1.302 66 D CA 0.010 54.020 54.000 0.016 0.000 0.897 66 D CB 1.681 42.471 40.800 -0.016 0.000 1.420 66 D HN 0.405 nan 8.370 nan 0.000 0.494 67 V N 2.715 122.597 119.914 -0.053 0.000 2.444 67 V HA 0.460 4.610 4.120 0.051 0.000 0.294 67 V C -1.965 174.109 176.094 -0.034 0.000 1.022 67 V CA -1.211 61.032 62.300 -0.095 0.000 0.850 67 V CB 1.720 33.436 31.823 -0.178 0.000 0.992 67 V HN 0.393 nan 8.190 nan 0.000 0.426 68 P HA 0.288 nan 4.420 nan 0.000 0.289 68 P C 0.261 177.655 177.300 0.157 0.000 1.299 68 P CA -0.047 63.054 63.100 0.001 0.000 0.766 68 P CB 1.000 32.716 31.700 0.026 0.000 1.226 69 G N -0.193 108.766 108.800 0.266 0.000 2.621 69 G HA2 0.212 4.202 3.960 0.051 0.000 0.271 69 G HA3 0.212 4.202 3.960 0.051 0.000 0.271 69 G C -0.159 174.990 174.900 0.415 0.000 1.236 69 G CA -0.749 44.596 45.100 0.408 0.000 0.958 69 G HN 0.383 nan 8.290 nan 0.000 0.512 70 R N -0.592 120.070 120.500 0.270 0.000 2.537 70 R HA 0.134 4.505 4.340 0.051 0.000 0.280 70 R C 0.493 176.911 176.300 0.198 0.000 1.058 70 R CA -0.175 56.009 56.100 0.140 0.000 1.057 70 R CB 0.675 30.915 30.300 -0.100 0.000 0.973 70 R HN 0.520 nan 8.270 nan 0.000 0.438 71 M N 3.638 123.243 119.600 0.008 0.000 2.219 71 M HA 0.202 4.712 4.480 0.051 0.000 0.353 71 M C -0.892 175.320 176.300 -0.147 0.000 1.304 71 M CA 0.352 55.462 55.300 -0.317 0.000 1.115 71 M CB 0.481 32.557 32.600 -0.874 0.000 1.664 71 M HN 0.488 nan 8.290 nan 0.000 0.459 72 I N 4.669 125.196 120.570 -0.072 0.000 2.493 72 I HA 0.490 4.691 4.170 0.051 0.000 0.298 72 I C -0.324 175.728 176.117 -0.109 0.000 0.998 72 I CA -0.672 60.590 61.300 -0.065 0.000 1.137 72 I CB 1.887 39.885 38.000 -0.004 0.000 1.310 72 I HN 0.674 nan 8.210 nan 0.000 0.445 73 R N 5.831 126.254 120.500 -0.128 0.000 2.483 73 R HA 0.709 5.079 4.340 0.051 0.000 0.303 73 R C -1.411 174.815 176.300 -0.124 0.000 0.987 73 R CA -0.468 55.545 56.100 -0.145 0.000 0.881 73 R CB 1.640 31.829 30.300 -0.185 0.000 1.177 73 R HN 0.573 nan 8.270 nan 0.000 0.451 74 V N 0.371 120.220 119.914 -0.108 0.000 3.156 74 V HA 0.696 4.846 4.120 0.051 0.000 0.311 74 V C -0.945 175.089 176.094 -0.099 0.000 1.208 74 V CA -1.257 60.971 62.300 -0.119 0.000 1.063 74 V CB 1.873 33.607 31.823 -0.149 0.000 1.098 74 V HN 0.778 nan 8.190 nan 0.000 0.452 75 R N 0.573 121.006 120.500 -0.112 0.000 2.532 75 R HA 0.409 4.780 4.340 0.051 0.000 0.295 75 R C 0.050 176.306 176.300 -0.074 0.000 0.968 75 R CA -0.466 55.578 56.100 -0.094 0.000 0.916 75 R CB 1.445 31.670 30.300 -0.125 0.000 1.124 75 R HN 1.032 nan 8.270 nan 0.000 0.463 76 E N 2.218 122.394 120.200 -0.040 0.000 2.558 76 E HA -0.040 4.340 4.350 0.051 0.000 0.255 76 E C 0.276 176.852 176.600 -0.040 0.000 0.968 76 E CA 1.485 57.873 56.400 -0.020 0.000 0.939 76 E CB 0.173 29.876 29.700 0.004 0.000 0.921 76 E HN 0.881 nan 8.360 nan 0.000 0.477 77 G N 4.040 112.812 108.800 -0.047 0.000 2.213 77 G HA2 -0.211 3.780 3.960 0.051 0.000 0.226 77 G HA3 -0.211 3.780 3.960 0.051 0.000 0.226 77 G C -0.115 174.732 174.900 -0.087 0.000 0.992 77 G CA 0.048 45.116 45.100 -0.054 0.000 0.632 77 G HN 0.646 nan 8.290 nan 0.000 0.511 78 D N 1.176 121.504 120.400 -0.120 0.000 2.382 78 D HA 0.506 5.177 4.640 0.051 0.000 0.240 78 D C 0.466 176.619 176.300 -0.246 0.000 1.146 78 D CA 0.775 54.675 54.000 -0.167 0.000 0.897 78 D CB 0.868 41.555 40.800 -0.189 0.000 1.197 78 D HN 0.073 nan 8.370 nan 0.000 0.432 79 T N 0.859 115.253 114.554 -0.267 0.000 2.771 79 T HA 0.380 4.761 4.350 0.051 0.000 0.281 79 T C -0.233 174.176 174.700 -0.484 0.000 0.982 79 T CA -0.618 61.265 62.100 -0.363 0.000 0.978 79 T CB 1.011 69.725 68.868 -0.257 0.000 0.930 79 T HN -0.041 nan 8.240 nan 0.000 0.447 80 V N 4.105 123.530 119.914 -0.816 0.000 2.350 80 V HA 0.348 4.498 4.120 0.051 0.000 0.276 80 V C 0.320 175.974 176.094 -0.733 0.000 1.028 80 V CA -0.718 61.063 62.300 -0.866 0.000 0.860 80 V CB 1.105 32.085 31.823 -1.405 0.000 0.990 80 V HN 0.847 nan 8.190 nan 0.000 0.453 81 E N 4.615 124.557 120.200 -0.430 0.000 2.109 81 E HA 0.544 4.925 4.350 0.051 0.000 0.278 81 E C -1.364 175.137 176.600 -0.164 0.000 0.954 81 E CA -0.466 55.754 56.400 -0.300 0.000 0.779 81 E CB 1.614 31.198 29.700 -0.193 0.000 1.093 81 E HN 0.505 nan 8.360 nan 0.000 0.401 82 V N 4.586 124.467 119.914 -0.056 0.000 2.417 82 V HA 0.259 4.409 4.120 0.051 0.000 0.291 82 V C -0.148 176.092 176.094 0.243 0.000 1.024 82 V CA -0.735 61.663 62.300 0.164 0.000 0.861 82 V CB 1.476 33.558 31.823 0.433 0.000 0.985 82 V HN 0.747 nan 8.190 nan 0.000 0.436 83 E N 4.087 124.399 120.200 0.186 0.000 2.063 83 E HA 0.347 4.727 4.350 0.051 0.000 0.265 83 E C -1.593 175.139 176.600 0.221 0.000 0.919 83 E CA -0.540 55.966 56.400 0.176 0.000 0.756 83 E CB 0.779 30.533 29.700 0.089 0.000 1.120 83 E HN 0.580 nan 8.360 nan 0.000 0.414 84 F N 3.320 123.343 119.950 0.121 0.000 2.385 84 F HA 0.348 4.905 4.527 0.050 0.000 0.360 84 F C -0.672 175.174 175.800 0.075 0.000 1.122 84 F CA -0.269 57.797 58.000 0.109 0.000 1.090 84 F CB 1.188 40.261 39.000 0.122 0.000 1.150 84 F HN 0.203 nan 8.300 nan 0.000 0.472 85 S N 4.676 120.211 115.700 -0.275 0.000 2.503 85 S HA 0.341 4.842 4.470 0.051 0.000 0.301 85 S C -1.092 173.348 174.600 -0.267 0.000 1.087 85 S CA -0.833 57.273 58.200 -0.157 0.000 1.042 85 S CB 1.413 64.556 63.200 -0.095 0.000 1.043 85 S HN 0.618 nan 8.310 nan 0.000 0.489 86 N N 2.150 120.793 118.700 -0.094 0.000 2.446 86 N HA 0.218 4.988 4.740 0.051 0.000 0.265 86 N C -0.638 174.840 175.510 -0.053 0.000 0.975 86 N CA -0.563 52.448 53.050 -0.065 0.000 0.928 86 N CB 0.558 39.064 38.487 0.032 0.000 1.160 86 N HN 0.679 nan 8.380 nan 0.000 0.495 87 N N 3.631 122.289 118.700 -0.069 0.000 2.356 87 N HA -0.006 4.765 4.740 0.051 0.000 0.252 87 N C -1.576 173.911 175.510 -0.038 0.000 1.241 87 N CA -0.825 52.195 53.050 -0.051 0.000 0.861 87 N CB 0.881 39.336 38.487 -0.054 0.000 1.075 87 N HN 0.417 nan 8.380 nan 0.000 0.461 88 P HA -0.174 nan 4.420 nan 0.000 0.218 88 P C 0.626 177.910 177.300 -0.028 0.000 1.146 88 P CA 1.230 64.315 63.100 -0.024 0.000 0.813 88 P CB 0.098 31.788 31.700 -0.017 0.000 0.778 89 S N -2.998 112.686 115.700 -0.028 0.000 2.603 89 S HA 0.105 4.606 4.470 0.051 0.000 0.220 89 S C 0.989 175.564 174.600 -0.040 0.000 0.967 89 S CA -0.208 57.976 58.200 -0.027 0.000 0.920 89 S CB -0.815 62.375 63.200 -0.017 0.000 0.773 89 S HN -0.076 nan 8.310 nan 0.000 0.529 90 S N 2.419 118.086 115.700 -0.055 0.000 2.579 90 S HA 0.250 4.751 4.470 0.051 0.000 0.275 90 S C 1.478 176.008 174.600 -0.116 0.000 1.345 90 S CA 0.274 58.421 58.200 -0.088 0.000 1.031 90 S CB 1.116 64.282 63.200 -0.058 0.000 0.892 90 S HN 0.719 nan 8.310 nan 0.000 0.529 91 T N -1.859 112.591 114.554 -0.172 0.000 3.014 91 T HA 0.279 4.659 4.350 0.051 0.000 0.250 91 T C 0.436 175.010 174.700 -0.211 0.000 1.060 91 T CA 0.292 62.304 62.100 -0.147 0.000 1.040 91 T CB -0.402 68.415 68.868 -0.085 0.000 0.971 91 T HN 0.534 nan 8.240 nan 0.000 0.497 92 V N -2.741 116.944 119.914 -0.383 0.000 3.160 92 V HA 0.794 4.945 4.120 0.051 0.000 0.310 92 V C -3.332 172.404 176.094 -0.596 0.000 1.181 92 V CA -3.160 58.882 62.300 -0.429 0.000 1.047 92 V CB 1.701 33.229 31.823 -0.491 0.000 1.068 92 V HN -0.162 nan 8.190 nan 0.000 0.441 93 P HA 0.457 nan 4.420 nan 0.000 0.274 93 P C -1.077 175.741 177.300 -0.802 0.000 1.256 93 P CA 0.166 62.887 63.100 -0.631 0.000 0.795 93 P CB 0.257 31.453 31.700 -0.841 0.000 1.038 94 H N 0.108 118.990 119.070 -0.313 0.000 3.016 94 H HA 0.449 5.035 4.556 0.050 0.000 0.362 94 H C -0.198 175.087 175.328 -0.071 0.000 1.233 94 H CA -0.326 55.651 56.048 -0.118 0.000 1.124 94 H CB 2.164 31.945 29.762 0.031 0.000 1.850 94 H HN 0.556 nan 8.280 nan 0.000 0.549 95 N N -0.452 118.293 118.700 0.074 0.000 3.449 95 N HA 0.462 5.232 4.740 0.051 0.000 0.312 95 N C -1.703 173.669 175.510 -0.230 0.000 1.582 95 N CA -0.703 52.116 53.050 -0.385 0.000 0.850 95 N CB 1.843 40.157 38.487 -0.288 0.000 1.822 95 N HN 0.345 nan 8.380 nan 0.000 0.577 96 V N -0.526 119.114 119.914 -0.456 0.000 2.777 96 V HA 0.494 4.644 4.120 0.051 0.000 0.306 96 V C -1.935 173.915 176.094 -0.406 0.000 1.112 96 V CA -0.597 61.515 62.300 -0.313 0.000 0.917 96 V CB 1.776 33.310 31.823 -0.482 0.000 1.018 96 V HN 0.904 nan 8.190 nan 0.000 0.426 97 D N 5.717 125.875 120.400 -0.403 0.000 2.414 97 D HA 0.377 5.047 4.640 0.051 0.000 0.232 97 D C -1.040 175.013 176.300 -0.412 0.000 1.070 97 D CA -0.166 53.620 54.000 -0.357 0.000 0.839 97 D CB 0.864 41.453 40.800 -0.352 0.000 1.079 97 D HN 0.316 nan 8.370 nan 0.000 0.521 98 F N 2.757 122.575 119.950 -0.221 0.000 2.404 98 F HA 0.235 4.792 4.527 0.050 0.000 0.358 98 F C 1.899 177.643 175.800 -0.093 0.000 1.120 98 F CA -0.447 57.441 58.000 -0.186 0.000 1.144 98 F CB 1.024 39.764 39.000 -0.433 0.000 1.133 98 F HN 0.508 nan 8.300 nan 0.000 0.495 99 H N 1.888 121.014 119.070 0.092 0.000 2.545 99 H HA -0.065 4.520 4.556 0.048 0.000 0.282 99 H C 1.804 177.040 175.328 -0.154 0.000 1.020 99 H CA 0.478 56.577 56.048 0.086 0.000 1.243 99 H CB 0.472 30.401 29.762 0.279 0.000 1.377 99 H HN 0.756 nan 8.280 nan 0.000 0.581 100 A N 0.881 123.587 122.820 -0.189 0.000 2.169 100 A HA 0.325 4.675 4.320 0.051 0.000 0.212 100 A C 1.307 178.644 177.584 -0.412 0.000 1.153 100 A CA 0.363 51.942 52.037 -0.764 0.000 0.756 100 A CB 0.079 18.877 19.000 -0.337 0.000 0.813 100 A HN 0.293 nan 8.150 nan 0.000 0.471 101 A N -0.420 122.152 122.820 -0.414 0.000 2.304 101 A HA 0.586 4.937 4.320 0.051 0.000 0.301 101 A C -0.005 177.469 177.584 -0.183 0.000 1.132 101 A CA -0.127 51.621 52.037 -0.482 0.000 0.819 101 A CB 0.292 18.704 19.000 -0.979 0.000 1.094 101 A HN 0.137 nan 8.150 nan 0.000 0.492 102 T N 1.141 115.653 114.554 -0.070 0.000 2.772 102 T HA 0.687 5.067 4.350 0.051 0.000 0.288 102 T C 0.188 174.894 174.700 0.010 0.000 0.994 102 T CA 0.530 62.617 62.100 -0.022 0.000 0.951 102 T CB 0.894 69.763 68.868 0.002 0.000 0.933 102 T HN 1.903 nan 8.240 nan 0.000 0.447 103 G N 2.225 111.028 108.800 0.005 0.000 2.351 103 G HA2 0.240 4.230 3.960 0.051 0.000 0.353 103 G HA3 0.240 4.230 3.960 0.051 0.000 0.353 103 G C -1.033 173.876 174.900 0.015 0.000 1.358 103 G CA -1.229 43.886 45.100 0.025 0.000 0.995 103 G HN 0.617 nan 8.290 nan 0.000 0.611 104 Q N 0.290 120.100 119.800 0.017 0.000 3.042 104 Q HA 0.371 4.741 4.340 0.051 0.000 0.358 104 Q C 1.639 177.628 176.000 -0.018 0.000 1.064 104 Q CA 2.556 58.359 55.803 -0.000 0.000 1.188 104 Q CB -0.430 28.307 28.738 -0.002 0.000 0.967 104 Q HN 2.564 nan 8.270 nan 0.000 0.414 105 G N 3.283 112.073 108.800 -0.018 0.000 2.269 105 G HA2 -0.257 3.733 3.960 0.051 0.000 0.277 105 G HA3 -0.257 3.733 3.960 0.051 0.000 0.277 105 G C 0.876 175.750 174.900 -0.043 0.000 1.008 105 G CA 0.756 45.841 45.100 -0.025 0.000 0.774 105 G HN 1.952 nan 8.290 nan 0.000 0.511 106 G N -1.584 107.196 108.800 -0.033 0.000 2.203 106 G HA2 0.219 4.210 3.960 0.051 0.000 0.263 106 G HA3 0.219 4.210 3.960 0.051 0.000 0.263 106 G C 1.845 176.712 174.900 -0.054 0.000 1.012 106 G CA 0.952 46.022 45.100 -0.050 0.000 0.749 106 G HN 2.624 nan 8.290 nan 0.000 0.512 107 G N -2.020 106.724 108.800 -0.094 0.000 2.184 107 G HA2 0.161 4.152 3.960 0.051 0.000 0.206 107 G HA3 0.161 4.152 3.960 0.051 0.000 0.206 107 G C 1.562 176.178 174.900 -0.473 0.000 0.995 107 G CA 1.139 46.026 45.100 -0.355 0.000 0.651 107 G HN 1.928 nan 8.290 nan 0.000 0.511 108 A N 0.770 123.434 122.820 -0.260 0.000 1.865 108 A HA 0.294 4.645 4.320 0.051 0.000 0.217 108 A C 2.865 180.349 177.584 -0.167 0.000 1.191 108 A CA 3.274 55.186 52.037 -0.208 0.000 0.623 108 A CB -1.040 17.901 19.000 -0.098 0.000 0.826 108 A HN 1.826 nan 8.150 nan 0.000 0.444 109 A N -0.276 122.464 122.820 -0.134 0.000 1.877 109 A HA 0.137 4.488 4.320 0.051 0.000 0.216 109 A C 2.508 180.028 177.584 -0.107 0.000 1.186 109 A CA 2.298 54.275 52.037 -0.099 0.000 0.620 109 A CB -1.132 17.816 19.000 -0.087 0.000 0.822 109 A HN 1.221 nan 8.150 nan 0.000 0.443 110 A N -0.657 122.046 122.820 -0.195 0.000 2.070 110 A HA -0.020 4.330 4.320 0.051 0.000 0.220 110 A C 2.070 179.494 177.584 -0.266 0.000 1.159 110 A CA 2.187 54.103 52.037 -0.202 0.000 0.656 110 A CB -0.910 17.951 19.000 -0.233 0.000 0.800 110 A HN 0.842 nan 8.150 nan 0.000 0.453 111 T N -4.817 109.495 114.554 -0.402 0.000 3.085 111 T HA 0.290 4.671 4.350 0.051 0.000 0.264 111 T C 0.206 174.717 174.700 -0.315 0.000 1.019 111 T CA -0.498 61.327 62.100 -0.459 0.000 0.910 111 T CB -0.590 67.743 68.868 -0.892 0.000 1.059 111 T HN 0.155 nan 8.240 nan 0.000 0.542 112 F N 4.035 123.835 119.950 -0.251 0.000 2.519 112 F HA 0.310 4.867 4.527 0.050 0.000 0.381 112 F C -0.248 175.523 175.800 -0.049 0.000 1.076 112 F CA 0.401 58.313 58.000 -0.147 0.000 1.095 112 F CB -0.100 38.832 39.000 -0.114 0.000 1.046 112 F HN 0.036 nan 8.300 nan 0.000 0.559 113 T N 6.750 121.107 114.554 -0.328 0.000 2.847 113 T HA 0.667 5.048 4.350 0.051 0.000 0.291 113 T C -0.002 174.559 174.700 -0.232 0.000 0.998 113 T CA -0.517 61.520 62.100 -0.105 0.000 0.967 113 T CB 1.166 70.166 68.868 0.220 0.000 0.954 113 T HN 0.754 nan 8.240 nan 0.000 0.441 114 A N 4.790 127.509 122.820 -0.170 0.000 2.346 114 A HA 0.636 4.987 4.320 0.051 0.000 0.252 114 A C -2.429 175.103 177.584 -0.086 0.000 1.089 114 A CA -1.480 50.465 52.037 -0.154 0.000 0.797 114 A CB -0.392 18.576 19.000 -0.055 0.000 1.047 114 A HN 0.487 nan 8.150 nan 0.000 0.494 115 P HA 0.267 nan 4.420 nan 0.000 0.268 115 P C 0.830 178.112 177.300 -0.031 0.000 1.204 115 P CA 1.923 64.988 63.100 -0.057 0.000 0.768 115 P CB 0.609 32.267 31.700 -0.070 0.000 0.842 116 G N 1.384 110.170 108.800 -0.023 0.000 2.148 116 G HA2 -0.261 3.730 3.960 0.051 0.000 0.254 116 G HA3 -0.261 3.730 3.960 0.051 0.000 0.254 116 G C 0.262 175.162 174.900 0.000 0.000 0.981 116 G CA -0.085 45.008 45.100 -0.012 0.000 0.670 116 G HN 0.728 nan 8.290 nan 0.000 0.528 117 R N -0.385 120.119 120.500 0.007 0.000 2.902 117 R HA 0.745 5.116 4.340 0.051 0.000 0.258 117 R C -1.064 175.265 176.300 0.049 0.000 1.071 117 R CA -0.107 56.010 56.100 0.028 0.000 1.024 117 R CB 1.430 31.750 30.300 0.033 0.000 1.184 117 R HN 0.091 nan 8.270 nan 0.000 0.492 118 T N 0.866 115.461 114.554 0.069 0.000 2.886 118 T HA 0.403 4.784 4.350 0.051 0.000 0.292 118 T C -1.261 173.517 174.700 0.131 0.000 1.012 118 T CA -0.498 61.660 62.100 0.098 0.000 0.982 118 T CB 1.753 70.662 68.868 0.068 0.000 1.018 118 T HN 0.499 nan 8.240 nan 0.000 0.451 119 S N 1.459 117.278 115.700 0.199 0.000 2.536 119 S HA 0.817 5.317 4.470 0.051 0.000 0.298 119 S C -0.511 174.224 174.600 0.225 0.000 1.083 119 S CA -0.733 57.580 58.200 0.188 0.000 0.995 119 S CB 1.923 65.224 63.200 0.168 0.000 1.058 119 S HN 0.679 nan 8.310 nan 0.000 0.488 120 T N 2.935 117.610 114.554 0.201 0.000 2.886 120 T HA 0.753 5.134 4.350 0.051 0.000 0.292 120 T C -1.074 173.812 174.700 0.309 0.000 1.012 120 T CA -0.527 61.711 62.100 0.229 0.000 0.982 120 T CB 0.670 69.621 68.868 0.139 0.000 1.018 120 T HN 0.592 nan 8.240 nan 0.000 0.451 121 F N 0.625 120.619 119.950 0.073 0.000 2.773 121 F HA 0.775 5.332 4.527 0.050 0.000 0.314 121 F C -1.315 174.517 175.800 0.055 0.000 1.160 121 F CA -0.921 57.117 58.000 0.063 0.000 0.920 121 F CB 1.099 40.145 39.000 0.076 0.000 1.323 121 F HN 0.611 nan 8.300 nan 0.000 0.457 122 S N 1.707 116.918 115.700 -0.814 0.000 2.588 122 S HA 0.892 5.393 4.470 0.051 0.000 0.275 122 S C -1.452 172.708 174.600 -0.733 0.000 1.130 122 S CA -0.548 57.131 58.200 -0.869 0.000 0.855 122 S CB 2.101 65.047 63.200 -0.423 0.000 1.116 122 S HN 1.601 nan 8.310 nan 0.000 0.472 123 F N -0.689 118.840 119.950 -0.701 0.000 2.631 123 F HA 0.750 5.308 4.527 0.052 0.000 0.308 123 F C -1.021 174.598 175.800 -0.302 0.000 1.097 123 F CA -1.055 56.700 58.000 -0.408 0.000 0.952 123 F CB 1.495 40.300 39.000 -0.325 0.000 1.307 123 F HN 0.778 nan 8.300 nan 0.000 0.450 124 K N 2.202 122.545 120.400 -0.095 0.000 2.183 124 K HA 0.745 5.096 4.320 0.051 0.000 0.274 124 K C -0.556 176.035 176.600 -0.015 0.000 1.009 124 K CA -0.710 55.481 56.287 -0.160 0.000 0.888 124 K CB 1.494 33.945 32.500 -0.082 0.000 1.078 124 K HN 0.952 nan 8.250 nan 0.000 0.459 125 A N 6.294 129.038 122.820 -0.127 0.000 2.805 125 A HA 0.191 4.541 4.320 0.051 0.000 0.301 125 A C 0.759 178.333 177.584 -0.017 0.000 1.557 125 A CA -0.334 51.694 52.037 -0.014 0.000 1.254 125 A CB -0.534 18.421 19.000 -0.075 0.000 1.114 125 A HN 0.931 nan 8.150 nan 0.000 0.553 126 L N 0.210 121.436 121.223 0.004 0.000 2.376 126 L HA -0.045 4.326 4.340 0.051 0.000 0.219 126 L C 0.826 177.711 176.870 0.024 0.000 1.133 126 L CA 0.924 55.767 54.840 0.006 0.000 0.816 126 L CB -0.293 41.772 42.059 0.010 0.000 0.933 126 L HN 0.674 nan 8.230 nan 0.000 0.449 127 Q N -0.285 119.538 119.800 0.039 0.000 2.315 127 Q HA 0.361 4.732 4.340 0.051 0.000 0.273 127 Q C -2.462 173.653 176.000 0.192 0.000 1.053 127 Q CA -1.944 53.920 55.803 0.103 0.000 0.817 127 Q CB 2.762 31.580 28.738 0.132 0.000 1.326 127 Q HN -0.173 nan 8.270 nan 0.000 0.423 128 P HA 0.371 nan 4.420 nan 0.000 0.272 128 P C -0.158 177.289 177.300 0.245 0.000 1.230 128 P CA 0.286 63.493 63.100 0.179 0.000 0.788 128 P CB 1.071 32.828 31.700 0.095 0.000 0.949 129 G N 0.031 108.918 108.800 0.145 0.000 2.356 129 G HA2 0.300 4.291 3.960 0.051 0.000 0.288 129 G HA3 0.300 4.291 3.960 0.051 0.000 0.288 129 G C -2.411 172.317 174.900 -0.287 0.000 1.302 129 G CA -0.671 44.323 45.100 -0.178 0.000 0.887 129 G HN 0.629 nan 8.290 nan 0.000 0.521 130 L N 0.829 121.743 121.223 -0.515 0.000 2.353 130 L HA 0.774 5.145 4.340 0.051 0.000 0.270 130 L C -1.431 175.242 176.870 -0.328 0.000 1.003 130 L CA -1.118 53.573 54.840 -0.248 0.000 0.862 130 L CB 0.454 42.455 42.059 -0.096 0.000 1.221 130 L HN 0.512 nan 8.230 nan 0.000 0.430 131 Y N 4.796 125.169 120.300 0.121 0.000 2.360 131 Y HA 0.503 5.084 4.550 0.053 0.000 0.337 131 Y C 0.454 176.442 175.900 0.148 0.000 1.039 131 Y CA -0.993 57.212 58.100 0.175 0.000 1.109 131 Y CB 1.400 39.992 38.460 0.222 0.000 1.201 131 Y HN 0.308 nan 8.280 nan 0.000 0.458 132 I N 3.847 124.556 120.570 0.232 0.000 2.638 132 I HA 0.037 4.237 4.170 0.051 0.000 0.286 132 I C -0.373 175.663 176.117 -0.136 0.000 1.088 132 I CA -0.597 60.697 61.300 -0.010 0.000 1.397 132 I CB 0.540 38.486 38.000 -0.090 0.000 1.414 132 I HN 0.642 nan 8.210 nan 0.000 0.566 133 Y N 3.722 123.939 120.300 -0.137 0.000 2.499 133 Y HA 0.745 5.327 4.550 0.053 0.000 0.347 133 Y C -0.720 175.070 175.900 -0.183 0.000 0.987 133 Y CA -1.176 56.698 58.100 -0.376 0.000 1.044 133 Y CB 1.209 39.329 38.460 -0.567 0.000 1.245 133 Y HN 0.698 nan 8.280 nan 0.000 0.461 134 H N 0.058 119.174 119.070 0.077 0.000 3.014 134 H HA 0.492 5.079 4.556 0.051 0.000 0.337 134 H C -1.410 174.131 175.328 0.355 0.000 1.320 134 H CA -1.631 54.609 56.048 0.320 0.000 1.128 134 H CB 0.712 30.600 29.762 0.210 0.000 1.862 134 H HN 1.124 nan 8.280 nan 0.000 0.536 135 C N 1.364 121.045 119.300 0.635 0.000 2.652 135 C HA 0.696 5.186 4.460 0.051 0.000 0.412 135 C C 1.307 176.512 174.990 0.360 0.000 1.294 135 C CA 0.565 59.832 59.018 0.415 0.000 2.127 135 C CB -1.074 26.864 27.740 0.330 0.000 2.691 135 C HN 0.940 nan 8.230 nan 0.000 0.615 136 A N 4.998 127.913 122.820 0.159 0.000 2.616 136 A HA 0.462 4.813 4.320 0.051 0.000 0.294 136 A C 0.023 177.607 177.584 -0.001 0.000 1.091 136 A CA -0.074 52.044 52.037 0.134 0.000 0.971 136 A CB -0.093 18.983 19.000 0.127 0.000 1.222 136 A HN 0.741 nan 8.150 nan 0.000 0.521 137 V N 1.108 120.893 119.914 -0.215 0.000 2.775 137 V HA 0.445 4.596 4.120 0.051 0.000 0.299 137 V C 1.034 177.005 176.094 -0.205 0.000 1.062 137 V CA 0.048 62.165 62.300 -0.306 0.000 1.063 137 V CB 1.223 32.606 31.823 -0.733 0.000 0.994 137 V HN 0.596 nan 8.190 nan 0.000 0.483 138 A N 7.012 129.837 122.820 0.009 0.000 2.409 138 A HA 0.581 4.931 4.320 0.051 0.000 0.262 138 A C -1.921 175.791 177.584 0.213 0.000 1.113 138 A CA -1.110 50.989 52.037 0.104 0.000 0.790 138 A CB -0.120 18.929 19.000 0.081 0.000 1.046 138 A HN 0.708 nan 8.150 nan 0.000 0.496 139 P HA 0.205 nan 4.420 nan 0.000 0.287 139 P C 0.920 178.365 177.300 0.242 0.000 1.281 139 P CA -0.350 62.866 63.100 0.193 0.000 0.781 139 P CB 1.256 33.045 31.700 0.148 0.000 0.903 140 V N 4.072 124.076 119.914 0.151 0.000 2.282 140 V HA -0.240 3.910 4.120 0.051 0.000 0.249 140 V C 2.736 178.899 176.094 0.116 0.000 1.057 140 V CA 2.770 65.154 62.300 0.140 0.000 1.032 140 V CB -1.668 30.213 31.823 0.095 0.000 0.645 140 V HN 0.774 nan 8.190 nan 0.000 0.447 141 G N -1.143 107.692 108.800 0.059 0.000 2.442 141 G HA2 -0.339 3.652 3.960 0.051 0.000 0.219 141 G HA3 -0.339 3.652 3.960 0.051 0.000 0.219 141 G C 1.639 176.501 174.900 -0.063 0.000 1.141 141 G CA 1.230 46.334 45.100 0.005 0.000 0.763 141 G HN 0.467 nan 8.290 nan 0.000 0.554 142 M N -0.580 118.951 119.600 -0.116 0.000 2.099 142 M HA -0.038 4.473 4.480 0.051 0.000 0.262 142 M C 2.415 178.464 176.300 -0.419 0.000 1.067 142 M CA 1.280 56.258 55.300 -0.537 0.000 1.124 142 M CB -0.294 32.009 32.600 -0.495 0.000 1.353 142 M HN 0.281 nan 8.290 nan 0.000 0.410 143 H N 0.053 119.116 119.070 -0.011 0.000 2.353 143 H HA -0.118 4.468 4.556 0.050 0.000 0.300 143 H C 2.109 177.511 175.328 0.124 0.000 1.090 143 H CA 2.076 58.275 56.048 0.252 0.000 1.327 143 H CB -0.197 29.767 29.762 0.336 0.000 1.383 143 H HN 0.466 nan 8.280 nan 0.000 0.508 144 I N 0.507 121.183 120.570 0.177 0.000 2.233 144 I HA -0.183 4.017 4.170 0.051 0.000 0.243 144 I C 2.830 179.007 176.117 0.099 0.000 1.093 144 I CA 0.828 62.232 61.300 0.173 0.000 1.380 144 I CB -0.284 37.742 38.000 0.044 0.000 1.067 144 I HN 0.129 nan 8.210 nan 0.000 0.413 145 A N 0.696 123.475 122.820 -0.069 0.000 2.024 145 A HA -0.184 4.166 4.320 0.051 0.000 0.220 145 A C 1.845 179.318 177.584 -0.184 0.000 1.164 145 A CA 1.627 53.584 52.037 -0.134 0.000 0.643 145 A CB -0.583 18.416 19.000 -0.002 0.000 0.806 145 A HN 0.418 nan 8.150 nan 0.000 0.451 146 N N -0.963 117.614 118.700 -0.205 0.000 2.461 146 N HA 0.130 4.900 4.740 0.051 0.000 0.188 146 N C 1.078 176.706 175.510 0.197 0.000 1.134 146 N CA 1.117 54.105 53.050 -0.102 0.000 0.878 146 N CB 0.449 38.472 38.487 -0.773 0.000 0.972 146 N HN 0.660 nan 8.380 nan 0.000 0.456 147 G N 0.044 108.904 108.800 0.099 0.000 2.175 147 G HA2 -0.195 3.796 3.960 0.051 0.000 0.182 147 G HA3 -0.195 3.796 3.960 0.051 0.000 0.182 147 G C 0.044 174.684 174.900 -0.433 0.000 1.003 147 G CA -0.426 44.627 45.100 -0.078 0.000 0.666 147 G HN 0.197 nan 8.290 nan 0.000 0.506 148 M N 1.274 120.782 119.600 -0.153 0.000 3.011 148 M HA 0.517 5.028 4.480 0.051 0.000 0.292 148 M C -0.130 176.354 176.300 0.307 0.000 1.440 148 M CA -0.026 55.200 55.300 -0.123 0.000 1.552 148 M CB -0.739 31.786 32.600 -0.125 0.000 1.187 148 M HN 0.451 nan 8.290 nan 0.000 0.520 149 Y N -1.102 119.441 120.300 0.404 0.000 2.620 149 Y HA 0.866 5.452 4.550 0.060 0.000 0.331 149 Y C -0.547 175.300 175.900 -0.089 0.000 1.173 149 Y CA -1.409 56.804 58.100 0.188 0.000 1.076 149 Y CB 0.645 39.157 38.460 0.087 0.000 1.336 149 Y HN 0.406 nan 8.280 nan 0.000 0.459 150 G N 1.037 109.526 108.800 -0.518 0.000 2.634 150 G HA2 0.669 4.659 3.960 0.051 0.000 0.309 150 G HA3 0.669 4.659 3.960 0.051 0.000 0.309 150 G C -2.407 172.140 174.900 -0.588 0.000 1.299 150 G CA -1.205 43.549 45.100 -0.577 0.000 0.798 150 G HN 0.744 nan 8.290 nan 0.000 0.490 151 L N 0.237 121.410 121.223 -0.084 0.000 2.388 151 L HA 0.694 5.065 4.340 0.051 0.000 0.264 151 L C -1.024 175.984 176.870 0.229 0.000 0.998 151 L CA -0.883 54.013 54.840 0.093 0.000 0.817 151 L CB 2.532 44.647 42.059 0.094 0.000 1.338 151 L HN 0.562 nan 8.230 nan 0.000 0.414 152 I N 3.276 124.027 120.570 0.301 0.000 2.447 152 I HA 0.377 4.578 4.170 0.051 0.000 0.287 152 I C -1.451 174.760 176.117 0.156 0.000 1.023 152 I CA -0.814 60.630 61.300 0.240 0.000 1.083 152 I CB 1.828 40.053 38.000 0.374 0.000 1.245 152 I HN 0.470 nan 8.210 nan 0.000 0.434 153 L N 9.067 130.280 121.223 -0.017 0.000 2.265 153 L HA 0.498 4.869 4.340 0.051 0.000 0.288 153 L C -1.156 175.716 176.870 0.003 0.000 1.058 153 L CA -0.077 54.727 54.840 -0.061 0.000 0.809 153 L CB 1.439 43.325 42.059 -0.288 0.000 1.179 153 L HN 0.408 nan 8.230 nan 0.000 0.429 154 V N 5.652 125.624 119.914 0.096 0.000 2.294 154 V HA 0.344 4.494 4.120 0.051 0.000 0.272 154 V C 0.290 176.409 176.094 0.042 0.000 1.027 154 V CA -0.708 61.644 62.300 0.087 0.000 0.823 154 V CB 0.715 32.655 31.823 0.194 0.000 1.030 154 V HN 0.775 nan 8.190 nan 0.000 0.457 155 E N 5.808 126.000 120.200 -0.014 0.000 2.404 155 E HA 0.201 4.581 4.350 0.051 0.000 0.261 155 E C -2.342 174.256 176.600 -0.004 0.000 1.074 155 E CA -1.424 54.962 56.400 -0.023 0.000 0.917 155 E CB 0.652 30.322 29.700 -0.049 0.000 0.965 155 E HN 0.439 nan 8.360 nan 0.000 0.433 156 P HA 0.010 nan 4.420 nan 0.000 0.274 156 P C 0.411 177.709 177.300 -0.004 0.000 1.246 156 P CA -0.408 62.702 63.100 0.016 0.000 0.795 156 P CB 0.676 32.395 31.700 0.032 0.000 1.006 157 K N 1.418 121.817 120.400 -0.003 0.000 2.044 157 K HA -0.202 4.148 4.320 0.051 0.000 0.210 157 K C 1.365 177.952 176.600 -0.021 0.000 1.049 157 K CA 2.043 58.320 56.287 -0.017 0.000 0.927 157 K CB -0.720 31.776 32.500 -0.006 0.000 0.713 157 K HN 0.536 nan 8.250 nan 0.000 0.443 158 E N -0.144 120.052 120.200 -0.006 0.000 2.478 158 E HA 0.122 4.502 4.350 0.051 0.000 0.198 158 E C 0.969 177.563 176.600 -0.010 0.000 1.046 158 E CA 0.482 56.879 56.400 -0.006 0.000 0.870 158 E CB -0.168 29.536 29.700 0.007 0.000 0.818 158 E HN 0.400 nan 8.360 nan 0.000 0.527 159 G N -0.197 108.595 108.800 -0.013 0.000 2.728 159 G HA2 -0.202 3.788 3.960 0.051 0.000 0.294 159 G HA3 -0.202 3.788 3.960 0.051 0.000 0.294 159 G C -0.771 174.131 174.900 0.003 0.000 1.342 159 G CA -0.539 44.551 45.100 -0.016 0.000 0.866 159 G HN 0.120 nan 8.290 nan 0.000 0.534 160 L N 0.549 121.772 121.223 0.001 0.000 2.322 160 L HA 0.571 4.942 4.340 0.051 0.000 0.269 160 L C -1.732 175.149 176.870 0.017 0.000 1.012 160 L CA -2.003 52.848 54.840 0.019 0.000 0.815 160 L CB 1.718 43.779 42.059 0.004 0.000 1.295 160 L HN 0.465 nan 8.230 nan 0.000 0.438 161 P HA 0.067 nan 4.420 nan 0.000 0.267 161 P C -0.956 176.343 177.300 -0.001 0.000 1.200 161 P CA -0.280 62.831 63.100 0.019 0.000 0.772 161 P CB 0.321 32.040 31.700 0.033 0.000 0.855 162 K N 1.208 121.602 120.400 -0.010 0.000 2.355 162 K HA 0.360 4.710 4.320 0.051 0.000 0.270 162 K C -0.172 176.408 176.600 -0.034 0.000 1.003 162 K CA -0.115 56.159 56.287 -0.022 0.000 0.957 162 K CB 0.583 33.070 32.500 -0.021 0.000 0.939 162 K HN 0.180 nan 8.250 nan 0.000 0.482 163 V N 1.573 121.456 119.914 -0.052 0.000 3.087 163 V HA 0.047 4.198 4.120 0.051 0.000 0.306 163 V C 0.444 176.485 176.094 -0.088 0.000 1.187 163 V CA -0.695 61.559 62.300 -0.077 0.000 0.999 163 V CB 2.283 34.040 31.823 -0.110 0.000 1.049 163 V HN 0.694 nan 8.190 nan 0.000 0.431 164 D N 1.021 121.363 120.400 -0.096 0.000 2.123 164 D HA 0.040 4.711 4.640 0.051 0.000 0.200 164 D C 0.346 176.561 176.300 -0.141 0.000 0.976 164 D CA 1.265 55.210 54.000 -0.093 0.000 0.831 164 D CB 0.362 41.121 40.800 -0.068 0.000 0.974 164 D HN 0.378 nan 8.370 nan 0.000 0.469 165 K N 0.802 121.073 120.400 -0.214 0.000 2.427 165 K HA 0.442 4.793 4.320 0.051 0.000 0.252 165 K C -0.727 175.540 176.600 -0.554 0.000 0.931 165 K CA -0.407 55.646 56.287 -0.390 0.000 0.793 165 K CB 2.828 35.105 32.500 -0.372 0.000 1.211 165 K HN -0.095 nan 8.250 nan 0.000 0.426 166 E N 2.059 121.856 120.200 -0.673 0.000 2.248 166 E HA 0.472 4.852 4.350 0.051 0.000 0.267 166 E C -1.247 174.989 176.600 -0.607 0.000 0.877 166 E CA -0.632 55.494 56.400 -0.457 0.000 0.759 166 E CB 1.670 31.338 29.700 -0.053 0.000 1.182 166 E HN 0.293 nan 8.360 nan 0.000 0.418 167 F N 1.483 121.513 119.950 0.134 0.000 2.565 167 F HA 0.301 4.858 4.527 0.049 0.000 0.313 167 F C -0.836 175.143 175.800 0.300 0.000 1.091 167 F CA -1.215 56.888 58.000 0.171 0.000 0.915 167 F CB 1.426 40.481 39.000 0.091 0.000 1.208 167 F HN 0.417 nan 8.300 nan 0.000 0.453 168 Y N 4.634 125.129 120.300 0.324 0.000 2.369 168 Y HA 0.729 5.308 4.550 0.048 0.000 0.337 168 Y C -1.228 174.777 175.900 0.175 0.000 0.961 168 Y CA -2.036 56.195 58.100 0.219 0.000 1.186 168 Y CB 0.341 38.892 38.460 0.151 0.000 1.139 168 Y HN 0.451 nan 8.280 nan 0.000 0.494 169 I N 6.540 127.242 120.570 0.220 0.000 2.498 169 I HA 0.503 4.703 4.170 0.051 0.000 0.290 169 I C -1.185 174.962 176.117 0.050 0.000 1.032 169 I CA -0.981 60.335 61.300 0.027 0.000 1.073 169 I CB 2.209 40.175 38.000 -0.057 0.000 1.251 169 I HN 0.228 nan 8.210 nan 0.000 0.426 170 V N 5.486 125.445 119.914 0.075 0.000 2.482 170 V HA 0.334 4.484 4.120 0.051 0.000 0.295 170 V C -0.325 175.929 176.094 0.268 0.000 1.026 170 V CA -0.593 61.798 62.300 0.151 0.000 0.856 170 V CB 1.664 33.582 31.823 0.158 0.000 1.001 170 V HN 0.751 nan 8.190 nan 0.000 0.424 171 Q N 2.298 122.245 119.800 0.244 0.000 2.259 171 Q HA 0.692 5.063 4.340 0.051 0.000 0.249 171 Q C -0.031 175.980 176.000 0.018 0.000 0.914 171 Q CA -0.148 55.771 55.803 0.194 0.000 0.904 171 Q CB 1.788 30.650 28.738 0.206 0.000 1.213 171 Q HN 0.958 nan 8.270 nan 0.000 0.428 172 G N 2.453 111.279 108.800 0.043 0.000 2.706 172 G HA2 0.333 4.324 3.960 0.051 0.000 0.297 172 G HA3 0.333 4.324 3.960 0.051 0.000 0.297 172 G C -1.751 173.127 174.900 -0.038 0.000 1.403 172 G CA -0.731 44.332 45.100 -0.062 0.000 0.954 172 G HN 0.741 nan 8.290 nan 0.000 0.500 173 D N 0.127 120.417 120.400 -0.182 0.000 2.192 173 D HA 0.592 5.262 4.640 0.051 0.000 0.246 173 D C -1.098 174.965 176.300 -0.395 0.000 1.042 173 D CA -0.348 53.547 54.000 -0.174 0.000 0.847 173 D CB 2.172 42.888 40.800 -0.140 0.000 1.186 173 D HN 0.131 nan 8.370 nan 0.000 0.461 174 F N 0.455 120.203 119.950 -0.337 0.000 2.532 174 F HA 0.349 4.908 4.527 0.053 0.000 0.321 174 F C -0.682 174.815 175.800 -0.505 0.000 1.089 174 F CA -1.043 56.786 58.000 -0.285 0.000 0.926 174 F CB 1.802 40.595 39.000 -0.345 0.000 1.168 174 F HN 0.184 nan 8.300 nan 0.000 0.459 175 Y N 0.926 121.345 120.300 0.199 0.000 2.388 175 Y HA 0.427 5.005 4.550 0.046 0.000 0.328 175 Y C 0.084 176.043 175.900 0.099 0.000 0.963 175 Y CA -0.925 57.226 58.100 0.086 0.000 1.240 175 Y CB 1.562 39.985 38.460 -0.061 0.000 1.118 175 Y HN 0.406 nan 8.280 nan 0.000 0.484 176 T N 3.040 117.708 114.554 0.191 0.000 2.867 176 T HA 0.174 4.554 4.350 0.051 0.000 0.282 176 T C 1.211 175.967 174.700 0.093 0.000 1.000 176 T CA -0.860 61.360 62.100 0.199 0.000 1.042 176 T CB 1.555 70.588 68.868 0.275 0.000 0.973 176 T HN 0.699 nan 8.240 nan 0.000 0.465 177 K N 2.324 122.763 120.400 0.066 0.000 2.009 177 K HA -0.017 4.333 4.320 0.051 0.000 0.210 177 K C 1.206 177.820 176.600 0.024 0.000 1.049 177 K CA 1.036 57.333 56.287 0.016 0.000 0.929 177 K CB -0.445 32.059 32.500 0.007 0.000 0.714 177 K HN 0.710 nan 8.250 nan 0.000 0.440 178 G N 1.228 110.056 108.800 0.047 0.000 2.599 178 G HA2 0.123 4.114 3.960 0.051 0.000 0.264 178 G HA3 0.123 4.114 3.960 0.051 0.000 0.264 178 G C -0.941 173.977 174.900 0.031 0.000 1.200 178 G CA -0.599 44.522 45.100 0.036 0.000 0.896 178 G HN 0.400 nan 8.290 nan 0.000 0.536 179 K N 0.270 120.671 120.400 0.001 0.000 2.107 179 K HA 0.331 4.682 4.320 0.051 0.000 0.251 179 K C 0.233 176.793 176.600 -0.066 0.000 1.012 179 K CA -0.860 55.401 56.287 -0.043 0.000 0.920 179 K CB 0.835 33.303 32.500 -0.053 0.000 1.033 179 K HN 0.229 nan 8.250 nan 0.000 0.478 180 K N 0.515 120.784 120.400 -0.218 0.000 2.504 180 K HA -0.125 4.226 4.320 0.051 0.000 0.278 180 K C 0.674 177.201 176.600 -0.122 0.000 1.025 180 K CA 1.787 57.826 56.287 -0.413 0.000 1.093 180 K CB -0.279 31.860 32.500 -0.601 0.000 0.873 180 K HN 0.995 nan 8.250 nan 0.000 0.483 181 G N 2.316 111.145 108.800 0.049 0.000 2.259 181 G HA2 -0.260 3.730 3.960 0.051 0.000 0.217 181 G HA3 -0.260 3.730 3.960 0.051 0.000 0.217 181 G C 0.115 175.060 174.900 0.075 0.000 1.001 181 G CA 0.062 45.204 45.100 0.069 0.000 0.627 181 G HN 0.915 nan 8.290 nan 0.000 0.501 182 A N 1.562 124.427 122.820 0.074 0.000 2.522 182 A HA 0.542 4.892 4.320 0.051 0.000 0.256 182 A C 0.873 178.500 177.584 0.072 0.000 1.086 182 A CA 0.465 52.539 52.037 0.061 0.000 0.763 182 A CB 0.222 19.254 19.000 0.055 0.000 1.024 182 A HN 0.414 nan 8.150 nan 0.000 0.502 183 Q N 0.964 120.795 119.800 0.051 0.000 2.535 183 Q HA 0.463 4.833 4.340 0.051 0.000 0.228 183 Q C 0.950 176.974 176.000 0.040 0.000 1.062 183 Q CA 1.145 56.975 55.803 0.045 0.000 0.967 183 Q CB 0.445 29.203 28.738 0.032 0.000 1.273 183 Q HN 1.824 nan 8.270 nan 0.000 0.554 184 G N -0.416 108.404 108.800 0.034 0.000 2.725 184 G HA2 -0.247 3.744 3.960 0.051 0.000 0.220 184 G HA3 -0.247 3.744 3.960 0.051 0.000 0.220 184 G C -1.084 173.833 174.900 0.029 0.000 1.357 184 G CA -0.347 44.770 45.100 0.028 0.000 0.866 184 G HN 0.539 nan 8.290 nan 0.000 0.548 185 L N 0.722 121.956 121.223 0.019 0.000 2.456 185 L HA 0.486 4.856 4.340 0.051 0.000 0.277 185 L C 0.399 177.276 176.870 0.011 0.000 1.124 185 L CA -0.080 54.764 54.840 0.006 0.000 0.880 185 L CB 0.664 42.717 42.059 -0.010 0.000 1.192 185 L HN 0.527 nan 8.230 nan 0.000 0.463 186 Q N 7.023 126.845 119.800 0.037 0.000 2.303 186 Q HA 0.448 4.818 4.340 0.051 0.000 0.257 186 Q C -2.246 173.781 176.000 0.046 0.000 0.941 186 Q CA -1.920 53.929 55.803 0.077 0.000 0.931 186 Q CB 1.244 30.074 28.738 0.154 0.000 1.215 186 Q HN 0.496 nan 8.270 nan 0.000 0.437 187 P HA 0.096 nan 4.420 nan 0.000 0.274 187 P C -0.452 176.904 177.300 0.094 0.000 1.237 187 P CA -0.521 62.569 63.100 -0.016 0.000 0.793 187 P CB 0.393 32.090 31.700 -0.004 0.000 0.977 188 F N 1.838 121.745 119.950 -0.071 0.000 2.518 188 F HA 0.155 4.710 4.527 0.048 0.000 0.359 188 F C 0.346 176.174 175.800 0.047 0.000 1.118 188 F CA 0.116 58.145 58.000 0.048 0.000 1.287 188 F CB 0.172 39.112 39.000 -0.100 0.000 1.132 188 F HN 0.165 nan 8.300 nan 0.000 0.587 189 D N 6.596 126.508 120.400 -0.813 0.000 2.453 189 D HA 0.094 4.765 4.640 0.051 0.000 0.238 189 D C 0.738 176.446 176.300 -0.986 0.000 1.088 189 D CA -0.360 53.261 54.000 -0.633 0.000 0.854 189 D CB 1.383 42.038 40.800 -0.243 0.000 1.076 189 D HN 0.775 nan 8.370 nan 0.000 0.533 190 M N 3.347 122.496 119.600 -0.751 0.000 2.117 190 M HA -0.144 4.366 4.480 0.051 0.000 0.262 190 M C 1.030 177.165 176.300 -0.275 0.000 1.065 190 M CA 1.697 56.739 55.300 -0.430 0.000 1.114 190 M CB -0.120 32.429 32.600 -0.084 0.000 1.361 190 M HN 0.285 nan 8.290 nan 0.000 0.408 191 D N 0.013 120.293 120.400 -0.200 0.000 2.104 191 D HA -0.173 4.498 4.640 0.051 0.000 0.194 191 D C 1.944 178.168 176.300 -0.127 0.000 0.994 191 D CA 1.435 55.359 54.000 -0.126 0.000 0.830 191 D CB -0.307 40.442 40.800 -0.084 0.000 0.959 191 D HN 0.461 nan 8.370 nan 0.000 0.452 192 K N 0.713 121.037 120.400 -0.126 0.000 2.097 192 K HA -0.025 4.326 4.320 0.051 0.000 0.205 192 K C 2.166 178.695 176.600 -0.119 0.000 1.050 192 K CA 0.962 57.242 56.287 -0.012 0.000 0.938 192 K CB -0.026 32.546 32.500 0.121 0.000 0.718 192 K HN 0.017 nan 8.250 nan 0.000 0.442 193 A N 1.144 123.664 122.820 -0.501 0.000 1.877 193 A HA -0.130 4.221 4.320 0.051 0.000 0.216 193 A C 2.384 179.691 177.584 -0.462 0.000 1.186 193 A CA 1.469 52.888 52.037 -1.030 0.000 0.620 193 A CB -0.723 17.853 19.000 -0.707 0.000 0.822 193 A HN 0.066 nan 8.150 nan 0.000 0.443 194 V N -0.253 119.516 119.914 -0.242 0.000 2.407 194 V HA -0.207 3.944 4.120 0.051 0.000 0.248 194 V C 2.849 178.891 176.094 -0.086 0.000 1.055 194 V CA 1.848 64.073 62.300 -0.126 0.000 1.049 194 V CB -1.027 30.749 31.823 -0.078 0.000 0.662 194 V HN 0.604 nan 8.190 nan 0.000 0.455 195 A N -1.324 121.451 122.820 -0.074 0.000 2.206 195 A HA -0.004 4.346 4.320 0.051 0.000 0.211 195 A C 1.014 178.605 177.584 0.012 0.000 1.158 195 A CA 0.581 52.604 52.037 -0.024 0.000 0.761 195 A CB -0.338 18.654 19.000 -0.013 0.000 0.801 195 A HN 0.657 nan 8.150 nan 0.000 0.473 196 E N -0.745 119.464 120.200 0.014 0.000 2.416 196 E HA -0.154 4.227 4.350 0.051 0.000 0.249 196 E C -0.901 175.828 176.600 0.215 0.000 1.124 196 E CA 0.477 56.953 56.400 0.127 0.000 0.732 196 E CB -1.322 28.420 29.700 0.070 0.000 1.286 196 E HN 0.654 nan 8.360 nan 0.000 0.394 197 Q N 0.134 120.110 119.800 0.294 0.000 2.788 197 Q HA 0.240 4.610 4.340 0.051 0.000 0.261 197 Q C -2.283 173.810 176.000 0.156 0.000 1.029 197 Q CA -1.459 54.446 55.803 0.170 0.000 0.848 197 Q CB 1.409 30.196 28.738 0.082 0.000 1.185 197 Q HN 0.215 nan 8.270 nan 0.000 0.482 198 P HA 0.121 nan 4.420 nan 0.000 0.274 198 P C 0.302 177.428 177.300 -0.289 0.000 1.237 198 P CA -0.118 62.619 63.100 -0.605 0.000 0.793 198 P CB 1.651 32.883 31.700 -0.779 0.000 0.977 199 E N 0.339 120.374 120.200 -0.275 0.000 2.201 199 E HA 0.055 4.435 4.350 0.051 0.000 0.193 199 E C -0.043 176.270 176.600 -0.479 0.000 0.957 199 E CA 1.030 57.249 56.400 -0.302 0.000 0.858 199 E CB -0.047 29.513 29.700 -0.234 0.000 0.816 199 E HN 0.525 nan 8.360 nan 0.000 0.475 200 Y N -0.592 119.609 120.300 -0.164 0.000 2.446 200 Y HA 0.456 5.036 4.550 0.049 0.000 0.345 200 Y C -0.265 175.579 175.900 -0.093 0.000 0.984 200 Y CA -0.980 57.045 58.100 -0.124 0.000 1.058 200 Y CB 2.141 40.510 38.460 -0.152 0.000 1.220 200 Y HN -0.401 nan 8.280 nan 0.000 0.455 201 V N 4.236 124.176 119.914 0.044 0.000 2.524 201 V HA 0.716 4.866 4.120 0.051 0.000 0.297 201 V C -0.758 175.278 176.094 -0.096 0.000 1.035 201 V CA -0.757 61.528 62.300 -0.025 0.000 0.867 201 V CB 1.499 33.263 31.823 -0.098 0.000 1.004 201 V HN 0.654 nan 8.190 nan 0.000 0.426 202 V N 1.121 120.988 119.914 -0.078 0.000 3.182 202 V HA 0.760 4.910 4.120 0.051 0.000 0.308 202 V C -1.438 174.524 176.094 -0.220 0.000 1.240 202 V CA -0.988 61.203 62.300 -0.181 0.000 1.063 202 V CB 2.478 34.278 31.823 -0.040 0.000 1.076 202 V HN 0.437 nan 8.190 nan 0.000 0.446 203 F N 0.994 121.007 119.950 0.104 0.000 2.427 203 F HA 0.580 5.134 4.527 0.044 0.000 0.346 203 F C 0.946 176.794 175.800 0.079 0.000 1.120 203 F CA -0.607 57.454 58.000 0.103 0.000 1.033 203 F CB 0.727 39.786 39.000 0.099 0.000 1.126 203 F HN 0.837 nan 8.300 nan 0.000 0.462 204 N N 2.038 120.894 118.700 0.260 0.000 2.727 204 N HA -0.210 4.561 4.740 0.051 0.000 0.251 204 N C 1.075 176.627 175.510 0.070 0.000 1.040 204 N CA 0.203 53.333 53.050 0.134 0.000 0.712 204 N CB -0.868 37.674 38.487 0.091 0.000 0.912 204 N HN 1.172 nan 8.380 nan 0.000 0.545 205 G N -0.597 108.219 108.800 0.027 0.000 2.343 205 G HA2 -0.361 3.630 3.960 0.051 0.000 0.264 205 G HA3 -0.361 3.630 3.960 0.051 0.000 0.264 205 G C -0.071 174.327 174.900 -0.837 0.000 0.989 205 G CA 1.345 46.230 45.100 -0.358 0.000 0.627 205 G HN 0.766 nan 8.290 nan 0.000 0.549 206 H N -1.464 117.516 119.070 -0.150 0.000 2.980 206 H HA 0.476 5.063 4.556 0.052 0.000 0.367 206 H C -0.490 174.779 175.328 -0.100 0.000 1.206 206 H CA -0.651 55.292 56.048 -0.175 0.000 1.126 206 H CB 1.685 31.352 29.762 -0.159 0.000 1.838 206 H HN 0.105 nan 8.280 nan 0.000 0.552 207 V N 1.234 121.163 119.914 0.025 0.000 2.585 207 V HA 0.171 4.322 4.120 0.051 0.000 0.296 207 V C 1.375 177.501 176.094 0.053 0.000 1.035 207 V CA 1.561 63.885 62.300 0.040 0.000 1.084 207 V CB 0.591 32.450 31.823 0.060 0.000 0.953 207 V HN 1.202 nan 8.190 nan 0.000 0.483 208 G N 4.118 112.952 108.800 0.057 0.000 2.184 208 G HA2 -0.262 3.729 3.960 0.051 0.000 0.264 208 G HA3 -0.262 3.729 3.960 0.051 0.000 0.264 208 G C 1.045 175.973 174.900 0.046 0.000 0.975 208 G CA 0.538 45.666 45.100 0.047 0.000 0.642 208 G HN 1.376 nan 8.290 nan 0.000 0.536 209 A N -0.493 122.372 122.820 0.076 0.000 1.986 209 A HA 0.236 4.586 4.320 0.051 0.000 0.220 209 A C 1.934 179.550 177.584 0.053 0.000 1.171 209 A CA 1.810 53.887 52.037 0.066 0.000 0.640 209 A CB -0.178 18.914 19.000 0.155 0.000 0.811 209 A HN 1.065 nan 8.150 nan 0.000 0.451 210 L N -0.686 120.582 121.223 0.075 0.000 3.202 210 L HA 0.243 4.614 4.340 0.051 0.000 0.278 210 L C -0.351 176.535 176.870 0.028 0.000 1.268 210 L CA -0.346 54.519 54.840 0.042 0.000 1.034 210 L CB 0.542 42.626 42.059 0.041 0.000 1.407 210 L HN 0.081 nan 8.230 nan 0.000 0.581 211 T N -1.035 113.539 114.554 0.033 0.000 2.887 211 T HA 0.716 5.096 4.350 0.051 0.000 0.292 211 T C 0.573 175.282 174.700 0.016 0.000 1.087 211 T CA 0.294 62.409 62.100 0.025 0.000 1.009 211 T CB 2.385 71.276 68.868 0.038 0.000 1.203 211 T HN 0.386 nan 8.240 nan 0.000 0.518 212 G N 1.689 110.497 108.800 0.014 0.000 2.591 212 G HA2 -0.295 3.695 3.960 0.051 0.000 0.298 212 G HA3 -0.295 3.695 3.960 0.051 0.000 0.298 212 G C 0.550 175.455 174.900 0.008 0.000 1.195 212 G CA 0.688 45.795 45.100 0.011 0.000 0.989 212 G HN 0.728 nan 8.290 nan 0.000 0.551 213 D N 1.649 122.052 120.400 0.005 0.000 2.309 213 D HA -0.041 4.630 4.640 0.051 0.000 0.212 213 D C 1.797 178.099 176.300 0.004 0.000 0.968 213 D CA 1.152 55.154 54.000 0.004 0.000 0.882 213 D CB -0.174 40.625 40.800 -0.001 0.000 0.918 213 D HN 0.384 nan 8.370 nan 0.000 0.503 214 N N 0.439 119.140 118.700 0.002 0.000 2.235 214 N HA 0.129 4.899 4.740 0.051 0.000 0.209 214 N C 0.358 175.869 175.510 0.001 0.000 1.122 214 N CA -0.092 52.959 53.050 0.002 0.000 0.845 214 N CB 0.595 39.080 38.487 -0.004 0.000 1.004 214 N HN 0.010 nan 8.380 nan 0.000 0.499 215 A N 0.938 123.757 122.820 -0.001 0.000 2.507 215 A HA 0.231 4.581 4.320 0.051 0.000 0.235 215 A C 0.677 178.236 177.584 -0.042 0.000 1.070 215 A CA -0.068 51.958 52.037 -0.018 0.000 0.768 215 A CB 0.173 19.171 19.000 -0.002 0.000 1.011 215 A HN 0.250 nan 8.150 nan 0.000 0.502 216 L N 0.700 121.846 121.223 -0.128 0.000 2.466 216 L HA 0.381 4.752 4.340 0.051 0.000 0.257 216 L C 0.484 177.301 176.870 -0.089 0.000 1.189 216 L CA 0.022 54.714 54.840 -0.247 0.000 0.813 216 L CB 0.318 41.913 42.059 -0.773 0.000 1.118 216 L HN 0.685 nan 8.230 nan 0.000 0.471 217 K N 0.715 121.146 120.400 0.051 0.000 2.464 217 K HA 0.848 5.199 4.320 0.051 0.000 0.253 217 K C -1.249 175.503 176.600 0.253 0.000 0.933 217 K CA -0.655 55.713 56.287 0.135 0.000 0.801 217 K CB 2.516 35.087 32.500 0.119 0.000 1.271 217 K HN 0.710 nan 8.250 nan 0.000 0.430 218 A N 0.722 123.652 122.820 0.184 0.000 2.602 218 A HA 0.799 5.149 4.320 0.051 0.000 0.290 218 A C -1.603 176.047 177.584 0.109 0.000 1.114 218 A CA -0.793 51.344 52.037 0.166 0.000 0.683 218 A CB 1.511 20.623 19.000 0.188 0.000 1.281 218 A HN 0.607 nan 8.150 nan 0.000 0.416 219 K N 0.156 120.603 120.400 0.079 0.000 2.207 219 K HA 0.880 5.230 4.320 0.051 0.000 0.255 219 K C 0.225 176.860 176.600 0.058 0.000 0.941 219 K CA -0.273 56.053 56.287 0.065 0.000 0.825 219 K CB 1.315 33.844 32.500 0.048 0.000 1.119 219 K HN 2.451 nan 8.250 nan 0.000 0.430 220 A N 0.073 122.931 122.820 0.063 0.000 2.587 220 A HA 0.464 4.815 4.320 0.051 0.000 0.235 220 A C 1.712 179.322 177.584 0.043 0.000 1.044 220 A CA 1.457 53.530 52.037 0.060 0.000 0.754 220 A CB -0.921 18.118 19.000 0.065 0.000 0.968 220 A HN 2.551 nan 8.150 nan 0.000 0.509 221 G N 1.311 110.134 108.800 0.038 0.000 2.217 221 G HA2 -0.207 3.783 3.960 0.051 0.000 0.246 221 G HA3 -0.207 3.783 3.960 0.051 0.000 0.246 221 G C 0.119 175.029 174.900 0.016 0.000 0.990 221 G CA 0.460 45.577 45.100 0.028 0.000 0.627 221 G HN 0.896 nan 8.290 nan 0.000 0.522 222 E N 1.411 121.619 120.200 0.013 0.000 2.366 222 E HA 0.528 4.909 4.350 0.051 0.000 0.266 222 E C 0.805 177.386 176.600 -0.032 0.000 1.051 222 E CA 0.514 56.909 56.400 -0.008 0.000 0.884 222 E CB 0.564 30.261 29.700 -0.005 0.000 1.006 222 E HN 0.494 nan 8.360 nan 0.000 0.417 223 T N 1.304 115.823 114.554 -0.057 0.000 2.856 223 T HA 0.435 4.815 4.350 0.051 0.000 0.292 223 T C -0.183 174.412 174.700 -0.175 0.000 0.980 223 T CA -0.448 61.596 62.100 -0.094 0.000 1.091 223 T CB 0.523 69.348 68.868 -0.071 0.000 0.936 223 T HN 0.128 nan 8.240 nan 0.000 0.503 224 V N 3.618 123.346 119.914 -0.310 0.000 2.735 224 V HA 0.725 4.875 4.120 0.051 0.000 0.310 224 V C -0.037 175.764 176.094 -0.489 0.000 1.061 224 V CA -1.023 61.017 62.300 -0.433 0.000 0.913 224 V CB 1.863 33.324 31.823 -0.604 0.000 1.005 224 V HN 0.983 nan 8.190 nan 0.000 0.428 225 R N 4.308 124.581 120.500 -0.380 0.000 2.513 225 R HA 0.697 5.067 4.340 0.051 0.000 0.301 225 R C -1.486 174.603 176.300 -0.352 0.000 0.968 225 R CA -0.613 55.254 56.100 -0.388 0.000 0.872 225 R CB 1.752 31.801 30.300 -0.418 0.000 1.177 225 R HN 0.745 nan 8.270 nan 0.000 0.444 226 M N 4.461 123.880 119.600 -0.302 0.000 2.243 226 M HA 0.326 4.837 4.480 0.051 0.000 0.324 226 M C -1.329 174.784 176.300 -0.311 0.000 1.031 226 M CA -0.760 54.459 55.300 -0.136 0.000 0.949 226 M CB 1.913 34.550 32.600 0.062 0.000 1.615 226 M HN 0.433 nan 8.290 nan 0.000 0.430 227 Y N 2.468 122.757 120.300 -0.018 0.000 2.477 227 Y HA 0.393 4.973 4.550 0.050 0.000 0.349 227 Y C -0.112 175.768 175.900 -0.033 0.000 0.977 227 Y CA -0.690 57.380 58.100 -0.050 0.000 1.214 227 Y CB 0.519 38.962 38.460 -0.027 0.000 1.124 227 Y HN 0.317 nan 8.280 nan 0.000 0.521 228 V N 3.880 123.758 119.914 -0.060 0.000 2.328 228 V HA 0.633 4.783 4.120 0.051 0.000 0.278 228 V C 0.548 176.596 176.094 -0.076 0.000 1.021 228 V CA -0.702 61.490 62.300 -0.179 0.000 0.838 228 V CB 0.982 32.444 31.823 -0.602 0.000 0.999 228 V HN 0.892 nan 8.190 nan 0.000 0.447 229 G N 2.703 111.515 108.800 0.020 0.000 2.471 229 G HA2 0.543 4.533 3.960 0.051 0.000 0.332 229 G HA3 0.543 4.533 3.960 0.051 0.000 0.332 229 G C -0.827 174.081 174.900 0.013 0.000 1.176 229 G CA -0.603 44.521 45.100 0.040 0.000 0.949 229 G HN 0.567 nan 8.290 nan 0.000 0.488 230 N N -0.471 118.219 118.700 -0.017 0.000 2.577 230 N HA 0.327 5.098 4.740 0.051 0.000 0.275 230 N C 0.914 176.315 175.510 -0.182 0.000 1.091 230 N CA -0.078 52.935 53.050 -0.061 0.000 0.843 230 N CB 1.505 39.988 38.487 -0.007 0.000 1.295 230 N HN 0.482 nan 8.380 nan 0.000 0.530 231 G N 1.094 109.623 108.800 -0.452 0.000 2.650 231 G HA2 0.353 4.344 3.960 0.051 0.000 0.214 231 G HA3 0.353 4.344 3.960 0.051 0.000 0.214 231 G C 0.879 175.440 174.900 -0.564 0.000 1.136 231 G CA 0.514 45.149 45.100 -0.774 0.000 0.789 231 G HN 1.004 nan 8.290 nan 0.000 0.536 232 G N 0.422 108.997 108.800 -0.375 0.000 2.509 232 G HA2 -0.242 3.749 3.960 0.051 0.000 0.259 232 G HA3 -0.242 3.749 3.960 0.051 0.000 0.259 232 G C -0.946 173.826 174.900 -0.214 0.000 1.169 232 G CA 0.263 45.239 45.100 -0.208 0.000 0.953 232 G HN 0.182 nan 8.290 nan 0.000 0.563 233 P HA -0.022 nan 4.420 nan 0.000 0.215 233 P C 1.377 178.660 177.300 -0.028 0.000 1.153 233 P CA 2.170 65.231 63.100 -0.066 0.000 0.853 233 P CB -0.108 31.576 31.700 -0.027 0.000 0.788 234 N N -1.627 117.095 118.700 0.037 0.000 2.397 234 N HA 0.111 4.882 4.740 0.051 0.000 0.190 234 N C 0.647 176.185 175.510 0.046 0.000 1.099 234 N CA 0.145 53.222 53.050 0.045 0.000 0.876 234 N CB 0.206 38.740 38.487 0.078 0.000 1.143 234 N HN 0.168 nan 8.380 nan 0.000 0.468 235 L N 1.584 122.834 121.223 0.045 0.000 2.395 235 L HA 0.298 4.669 4.340 0.051 0.000 0.269 235 L C 0.011 176.903 176.870 0.037 0.000 1.133 235 L CA -0.393 54.471 54.840 0.040 0.000 0.812 235 L CB 1.338 43.415 42.059 0.031 0.000 1.125 235 L HN -0.261 nan 8.230 nan 0.000 0.452 236 V N 1.689 121.636 119.914 0.055 0.000 2.417 236 V HA 0.201 4.351 4.120 0.051 0.000 0.291 236 V C 0.165 176.319 176.094 0.100 0.000 1.024 236 V CA -0.318 62.025 62.300 0.070 0.000 0.861 236 V CB 1.759 33.624 31.823 0.069 0.000 0.985 236 V HN 0.800 nan 8.190 nan 0.000 0.436 237 S N 3.249 119.028 115.700 0.132 0.000 2.499 237 S HA 0.313 4.813 4.470 0.051 0.000 0.279 237 S C 0.383 175.131 174.600 0.246 0.000 1.219 237 S CA -0.434 57.887 58.200 0.202 0.000 1.062 237 S CB 0.901 64.265 63.200 0.274 0.000 0.978 237 S HN 0.732 nan 8.310 nan 0.000 0.489 238 S N 5.294 121.145 115.700 0.252 0.000 3.681 238 S HA 0.268 4.769 4.470 0.051 0.000 0.203 238 S C -0.411 174.406 174.600 0.362 0.000 1.408 238 S CA -0.472 57.884 58.200 0.261 0.000 0.942 238 S CB -0.757 62.565 63.200 0.203 0.000 1.437 238 S HN 0.669 nan 8.310 nan 0.000 0.482 239 F N 3.673 123.791 119.950 0.280 0.000 2.578 239 F HA 0.304 4.855 4.527 0.040 0.000 0.376 239 F C 0.345 176.440 175.800 0.491 0.000 1.085 239 F CA 0.331 58.544 58.000 0.355 0.000 1.260 239 F CB 0.269 39.442 39.000 0.287 0.000 1.095 239 F HN 0.547 nan 8.300 nan 0.000 0.573 240 H N 3.221 122.023 119.070 -0.446 0.000 3.046 240 H HA 0.621 5.207 4.556 0.049 0.000 0.361 240 H C -1.936 173.086 175.328 -0.509 0.000 1.235 240 H CA -0.857 55.005 56.048 -0.311 0.000 1.146 240 H CB 1.634 31.382 29.762 -0.023 0.000 1.859 240 H HN 0.353 nan 8.280 nan 0.000 0.548 241 V N 5.612 124.859 119.914 -1.112 0.000 2.350 241 V HA 0.262 4.413 4.120 0.051 0.000 0.285 241 V C 0.342 175.895 176.094 -0.902 0.000 1.014 241 V CA -0.677 61.160 62.300 -0.770 0.000 0.831 241 V CB 0.974 32.468 31.823 -0.549 0.000 1.000 241 V HN 0.667 nan 8.190 nan 0.000 0.433 242 I N 4.726 125.036 120.570 -0.434 0.000 2.668 242 I HA 0.255 4.455 4.170 0.051 0.000 0.285 242 I C 1.470 177.512 176.117 -0.124 0.000 1.168 242 I CA 1.448 62.659 61.300 -0.148 0.000 1.424 242 I CB 0.279 38.289 38.000 0.016 0.000 1.377 242 I HN 0.952 nan 8.210 nan 0.000 0.560 243 G N 3.920 112.671 108.800 -0.082 0.000 2.157 243 G HA2 -0.232 3.759 3.960 0.051 0.000 0.248 243 G HA3 -0.232 3.759 3.960 0.051 0.000 0.248 243 G C -0.128 174.814 174.900 0.070 0.000 0.979 243 G CA 0.202 45.283 45.100 -0.031 0.000 0.650 243 G HN 0.627 nan 8.290 nan 0.000 0.529 244 E N -0.706 119.387 120.200 -0.179 0.000 2.433 244 E HA 0.825 5.206 4.350 0.051 0.000 0.273 244 E C -0.717 175.607 176.600 -0.461 0.000 0.950 244 E CA -0.841 55.348 56.400 -0.351 0.000 0.796 244 E CB 1.448 30.694 29.700 -0.756 0.000 1.330 244 E HN 0.336 nan 8.360 nan 0.000 0.455 245 I N 2.028 122.369 120.570 -0.381 0.000 2.582 245 I HA 0.354 4.555 4.170 0.051 0.000 0.292 245 I C -0.600 175.438 176.117 -0.132 0.000 1.066 245 I CA -0.822 60.292 61.300 -0.310 0.000 1.053 245 I CB 1.595 39.526 38.000 -0.114 0.000 1.241 245 I HN 0.432 nan 8.210 nan 0.000 0.421 246 F N 4.609 124.580 119.950 0.035 0.000 2.494 246 F HA 0.056 4.609 4.527 0.042 0.000 0.369 246 F C 1.303 177.171 175.800 0.113 0.000 1.098 246 F CA -0.476 57.605 58.000 0.135 0.000 1.154 246 F CB 0.439 39.533 39.000 0.155 0.000 1.103 246 F HN 0.559 nan 8.300 nan 0.000 0.549 247 D N 2.568 123.163 120.400 0.325 0.000 2.117 247 D HA -0.069 4.602 4.640 0.051 0.000 0.198 247 D C 0.514 176.898 176.300 0.139 0.000 0.982 247 D CA 1.588 55.698 54.000 0.183 0.000 0.828 247 D CB 0.246 41.136 40.800 0.151 0.000 0.967 247 D HN 0.469 nan 8.370 nan 0.000 0.464 248 K N -0.302 120.187 120.400 0.148 0.000 2.469 248 K HA 0.584 4.934 4.320 0.051 0.000 0.254 248 K C -1.288 175.346 176.600 0.056 0.000 0.939 248 K CA -0.675 55.643 56.287 0.052 0.000 0.812 248 K CB 3.693 36.183 32.500 -0.017 0.000 1.301 248 K HN -0.305 nan 8.250 nan 0.000 0.433 249 V N 2.654 122.563 119.914 -0.008 0.000 2.612 249 V HA 0.240 4.390 4.120 0.051 0.000 0.301 249 V C -1.538 174.536 176.094 -0.034 0.000 1.059 249 V CA -0.908 61.396 62.300 0.006 0.000 0.886 249 V CB 1.303 33.158 31.823 0.053 0.000 1.007 249 V HN 0.637 nan 8.190 nan 0.000 0.426 250 Y N 3.513 123.777 120.300 -0.060 0.000 2.600 250 Y HA 0.312 4.889 4.550 0.046 0.000 0.351 250 Y C 0.659 176.539 175.900 -0.034 0.000 1.042 250 Y CA -0.396 57.678 58.100 -0.043 0.000 1.333 250 Y CB 0.943 39.368 38.460 -0.057 0.000 1.172 250 Y HN 0.446 nan 8.280 nan 0.000 0.517 251 V N 4.697 124.652 119.914 0.069 0.000 2.583 251 V HA -0.186 3.965 4.120 0.051 0.000 0.302 251 V C 0.886 177.016 176.094 0.060 0.000 1.033 251 V CA 0.345 62.679 62.300 0.057 0.000 1.194 251 V CB -0.335 31.510 31.823 0.038 0.000 0.879 251 V HN 0.897 nan 8.190 nan 0.000 0.482 252 E N 3.292 123.524 120.200 0.052 0.000 2.805 252 E HA -0.338 4.042 4.350 0.051 0.000 0.266 252 E C 1.326 177.937 176.600 0.019 0.000 1.092 252 E CA 0.588 57.011 56.400 0.039 0.000 0.781 252 E CB -1.384 28.341 29.700 0.042 0.000 1.379 252 E HN 1.489 nan 8.360 nan 0.000 0.433 253 G N -1.591 107.224 108.800 0.025 0.000 2.179 253 G HA2 -0.316 3.674 3.960 0.051 0.000 0.260 253 G HA3 -0.316 3.674 3.960 0.051 0.000 0.260 253 G C 0.532 175.425 174.900 -0.011 0.000 0.977 253 G CA 0.464 45.553 45.100 -0.020 0.000 0.641 253 G HN 0.723 nan 8.290 nan 0.000 0.533 254 G N -0.752 108.079 108.800 0.051 0.000 2.509 254 G HA2 0.504 4.495 3.960 0.051 0.000 0.269 254 G HA3 0.504 4.495 3.960 0.051 0.000 0.269 254 G C 0.886 175.884 174.900 0.163 0.000 1.416 254 G CA 0.558 45.700 45.100 0.070 0.000 1.052 254 G HN 0.399 nan 8.290 nan 0.000 0.542 255 K N -1.512 118.965 120.400 0.128 0.000 2.217 255 K HA 0.062 4.413 4.320 0.051 0.000 0.202 255 K C 1.009 177.640 176.600 0.052 0.000 1.051 255 K CA -0.184 56.184 56.287 0.136 0.000 0.952 255 K CB -0.277 32.276 32.500 0.088 0.000 0.736 255 K HN 0.201 nan 8.250 nan 0.000 0.453 256 L N 2.173 123.411 121.223 0.026 0.000 2.462 256 L HA 0.157 4.527 4.340 0.051 0.000 0.272 256 L C -0.667 176.143 176.870 -0.100 0.000 1.166 256 L CA 0.666 55.490 54.840 -0.026 0.000 0.880 256 L CB 0.421 42.481 42.059 0.001 0.000 1.142 256 L HN 0.051 nan 8.230 nan 0.000 0.473 257 I N 5.598 126.072 120.570 -0.161 0.000 2.378 257 I HA 0.318 4.519 4.170 0.051 0.000 0.291 257 I C -0.003 176.043 176.117 -0.118 0.000 0.992 257 I CA -0.404 60.750 61.300 -0.243 0.000 1.154 257 I CB 1.492 39.267 38.000 -0.376 0.000 1.315 257 I HN 0.695 nan 8.210 nan 0.000 0.448 258 N N 4.649 123.303 118.700 -0.077 0.000 2.459 258 N HA 0.507 5.277 4.740 0.051 0.000 0.288 258 N C -1.238 174.274 175.510 0.004 0.000 1.186 258 N CA -0.583 52.459 53.050 -0.014 0.000 0.917 258 N CB 1.614 40.117 38.487 0.027 0.000 1.219 258 N HN 0.551 nan 8.380 nan 0.000 0.525 259 E N 0.286 120.505 120.200 0.031 0.000 2.367 259 E HA 0.271 4.652 4.350 0.051 0.000 0.273 259 E C -1.289 175.354 176.600 0.072 0.000 0.903 259 E CA -0.825 55.606 56.400 0.052 0.000 0.764 259 E CB 1.687 31.403 29.700 0.026 0.000 1.252 259 E HN 0.691 nan 8.360 nan 0.000 0.446 260 N N -0.293 118.463 118.700 0.093 0.000 2.727 260 N HA -0.158 4.612 4.740 0.051 0.000 0.251 260 N C -1.309 174.249 175.510 0.080 0.000 1.040 260 N CA -0.026 53.069 53.050 0.075 0.000 0.712 260 N CB -0.874 37.640 38.487 0.044 0.000 0.912 260 N HN 0.047 nan 8.380 nan 0.000 0.545 261 V N 1.178 121.176 119.914 0.140 0.000 2.459 261 V HA 0.141 4.292 4.120 0.051 0.000 0.295 261 V C 1.387 177.531 176.094 0.083 0.000 1.029 261 V CA -0.465 61.929 62.300 0.156 0.000 0.874 261 V CB 1.796 33.776 31.823 0.261 0.000 0.985 261 V HN 0.370 nan 8.190 nan 0.000 0.438 262 Q N 3.073 122.881 119.800 0.013 0.000 2.163 262 Q HA 0.085 4.455 4.340 0.051 0.000 0.198 262 Q C 0.822 176.832 176.000 0.016 0.000 0.954 262 Q CA 0.915 56.675 55.803 -0.071 0.000 0.851 262 Q CB 0.462 29.169 28.738 -0.052 0.000 0.928 262 Q HN 0.585 nan 8.270 nan 0.000 0.459 263 S N 0.681 116.456 115.700 0.125 0.000 2.677 263 S HA 0.389 4.890 4.470 0.051 0.000 0.283 263 S C -0.954 173.831 174.600 0.310 0.000 1.159 263 S CA -0.617 57.727 58.200 0.240 0.000 1.001 263 S CB 1.784 65.007 63.200 0.039 0.000 1.032 263 S HN 0.326 nan 8.310 nan 0.000 0.487 264 T N 3.825 118.655 114.554 0.461 0.000 2.855 264 T HA 0.569 4.950 4.350 0.051 0.000 0.281 264 T C 0.004 174.874 174.700 0.282 0.000 1.007 264 T CA -0.900 61.397 62.100 0.329 0.000 1.009 264 T CB 0.772 69.812 68.868 0.287 0.000 0.983 264 T HN 0.551 nan 8.240 nan 0.000 0.455 265 I N 2.839 123.523 120.570 0.190 0.000 2.471 265 I HA 0.194 4.394 4.170 0.051 0.000 0.286 265 I C -0.124 176.075 176.117 0.136 0.000 1.079 265 I CA -0.506 60.889 61.300 0.159 0.000 1.398 265 I CB 0.866 38.934 38.000 0.113 0.000 1.403 265 I HN 0.465 nan 8.210 nan 0.000 0.530 266 V N 9.122 129.118 119.914 0.137 0.000 2.326 266 V HA 0.270 4.421 4.120 0.051 0.000 0.281 266 V C -2.140 174.001 176.094 0.078 0.000 1.015 266 V CA -1.792 60.561 62.300 0.089 0.000 0.823 266 V CB 1.383 33.249 31.823 0.070 0.000 1.009 266 V HN 0.597 nan 8.190 nan 0.000 0.436 267 P HA 0.117 nan 4.420 nan 0.000 0.269 267 P C -0.079 177.250 177.300 0.049 0.000 1.217 267 P CA 0.061 63.196 63.100 0.058 0.000 0.783 267 P CB 0.541 32.275 31.700 0.058 0.000 0.898 268 A N 2.051 124.895 122.820 0.040 0.000 2.488 268 A HA 0.440 4.790 4.320 0.051 0.000 0.249 268 A C 1.387 178.999 177.584 0.046 0.000 1.083 268 A CA 0.491 52.539 52.037 0.018 0.000 0.768 268 A CB -1.391 17.617 19.000 0.012 0.000 1.017 268 A HN 0.878 nan 8.150 nan 0.000 0.496 269 G N 1.478 110.299 108.800 0.034 0.000 2.249 269 G HA2 0.123 4.114 3.960 0.051 0.000 0.273 269 G HA3 0.123 4.114 3.960 0.051 0.000 0.273 269 G C 0.675 175.713 174.900 0.231 0.000 1.036 269 G CA 0.909 46.104 45.100 0.159 0.000 0.824 269 G HN 1.947 nan 8.290 nan 0.000 0.504 270 G N -1.519 107.353 108.800 0.120 0.000 3.105 270 G HA2 1.033 5.023 3.960 0.051 0.000 0.277 270 G HA3 1.033 5.023 3.960 0.051 0.000 0.277 270 G C -0.232 174.706 174.900 0.063 0.000 1.375 270 G CA 0.436 45.602 45.100 0.111 0.000 0.962 270 G HN 1.787 nan 8.290 nan 0.000 0.541 271 S N -2.437 113.284 115.700 0.034 0.000 2.643 271 S HA 0.890 5.390 4.470 0.051 0.000 0.270 271 S C -0.819 173.770 174.600 -0.020 0.000 1.166 271 S CA -0.004 58.195 58.200 -0.001 0.000 0.815 271 S CB 1.507 64.701 63.200 -0.010 0.000 1.139 271 S HN 2.361 nan 8.310 nan 0.000 0.472 272 A N 0.334 123.121 122.820 -0.055 0.000 2.604 272 A HA 0.812 5.162 4.320 0.051 0.000 0.295 272 A C -1.607 175.910 177.584 -0.111 0.000 1.067 272 A CA -0.775 51.226 52.037 -0.059 0.000 0.683 272 A CB 1.034 19.996 19.000 -0.064 0.000 1.281 272 A HN 0.904 nan 8.150 nan 0.000 0.407 273 I N 1.476 121.998 120.570 -0.080 0.000 2.465 273 I HA 0.596 4.797 4.170 0.051 0.000 0.291 273 I C -0.562 175.490 176.117 -0.108 0.000 1.014 273 I CA -1.055 60.146 61.300 -0.166 0.000 1.093 273 I CB 2.072 39.895 38.000 -0.295 0.000 1.267 273 I HN 0.644 nan 8.210 nan 0.000 0.431 274 V N 2.166 121.938 119.914 -0.236 0.000 2.876 274 V HA 0.700 4.850 4.120 0.051 0.000 0.312 274 V C -0.877 175.139 176.094 -0.129 0.000 1.085 274 V CA -0.513 61.629 62.300 -0.263 0.000 0.945 274 V CB 2.141 33.478 31.823 -0.811 0.000 1.017 274 V HN 0.783 nan 8.190 nan 0.000 0.428 275 E N 3.090 123.303 120.200 0.022 0.000 2.340 275 E HA 0.811 5.191 4.350 0.051 0.000 0.273 275 E C -1.677 175.052 176.600 0.215 0.000 0.891 275 E CA -0.502 55.886 56.400 -0.020 0.000 0.757 275 E CB 2.980 32.671 29.700 -0.015 0.000 1.231 275 E HN 0.857 nan 8.360 nan 0.000 0.439 276 F N -1.218 118.784 119.950 0.086 0.000 2.725 276 F HA 0.474 5.030 4.527 0.048 0.000 0.309 276 F C -1.379 174.434 175.800 0.021 0.000 1.132 276 F CA -1.238 56.811 58.000 0.082 0.000 0.957 276 F CB 1.143 40.223 39.000 0.133 0.000 1.286 276 F HN 0.166 nan 8.300 nan 0.000 0.440 277 K N 1.757 122.296 120.400 0.231 0.000 2.183 277 K HA 0.664 5.014 4.320 0.051 0.000 0.274 277 K C -1.299 175.397 176.600 0.159 0.000 1.009 277 K CA -0.732 55.623 56.287 0.113 0.000 0.888 277 K CB 1.764 34.307 32.500 0.072 0.000 1.078 277 K HN 0.726 nan 8.250 nan 0.000 0.459 278 V N 5.777 125.745 119.914 0.089 0.000 2.125 278 V HA 0.004 4.154 4.120 0.051 0.000 0.263 278 V C 0.071 176.182 176.094 0.029 0.000 1.365 278 V CA -0.416 61.890 62.300 0.009 0.000 1.276 278 V CB 0.079 31.870 31.823 -0.053 0.000 1.350 278 V HN 0.829 nan 8.190 nan 0.000 0.487 279 D N 1.621 122.050 120.400 0.049 0.000 2.378 279 D HA 0.003 4.673 4.640 0.051 0.000 0.227 279 D C 0.395 176.739 176.300 0.074 0.000 1.012 279 D CA 0.582 54.616 54.000 0.056 0.000 0.905 279 D CB 0.526 41.356 40.800 0.051 0.000 0.895 279 D HN 0.452 nan 8.370 nan 0.000 0.532 280 I N -0.158 120.478 120.570 0.110 0.000 2.656 280 I HA 0.239 4.440 4.170 0.051 0.000 0.292 280 I C -2.547 173.694 176.117 0.206 0.000 1.144 280 I CA -2.597 58.785 61.300 0.137 0.000 1.038 280 I CB 2.848 40.928 38.000 0.133 0.000 1.244 280 I HN -0.376 nan 8.210 nan 0.000 0.420 281 P HA 0.318 nan 4.420 nan 0.000 0.269 281 P C -0.177 177.223 177.300 0.166 0.000 1.217 281 P CA 0.255 63.451 63.100 0.159 0.000 0.783 281 P CB 0.573 32.328 31.700 0.091 0.000 0.898 282 G N 0.586 109.477 108.800 0.151 0.000 2.369 282 G HA2 0.033 4.023 3.960 0.051 0.000 0.295 282 G HA3 0.033 4.023 3.960 0.051 0.000 0.295 282 G C -1.820 173.068 174.900 -0.020 0.000 1.298 282 G CA -0.818 44.276 45.100 -0.011 0.000 0.940 282 G HN 0.437 nan 8.290 nan 0.000 0.536 283 N N 0.121 118.702 118.700 -0.200 0.000 2.424 283 N HA 0.550 5.321 4.740 0.051 0.000 0.271 283 N C -1.430 173.891 175.510 -0.315 0.000 0.985 283 N CA -0.154 52.829 53.050 -0.112 0.000 0.921 283 N CB 1.278 39.726 38.487 -0.066 0.000 1.149 283 N HN 0.400 nan 8.380 nan 0.000 0.492 284 Y N -0.014 120.271 120.300 -0.024 0.000 2.341 284 Y HA 0.302 4.882 4.550 0.049 0.000 0.337 284 Y C 1.093 176.951 175.900 -0.070 0.000 1.014 284 Y CA -0.740 57.322 58.100 -0.064 0.000 1.111 284 Y CB 1.680 40.095 38.460 -0.075 0.000 1.194 284 Y HN 0.261 nan 8.280 nan 0.000 0.462 285 T N 4.916 119.471 114.554 0.003 0.000 2.771 285 T HA 0.590 4.971 4.350 0.051 0.000 0.281 285 T C -0.708 173.948 174.700 -0.075 0.000 0.982 285 T CA -0.779 61.311 62.100 -0.017 0.000 0.978 285 T CB 0.029 68.895 68.868 -0.003 0.000 0.930 285 T HN 0.542 nan 8.240 nan 0.000 0.447 286 L N 5.541 126.713 121.223 -0.084 0.000 2.349 286 L HA 0.764 5.135 4.340 0.051 0.000 0.275 286 L C 0.224 177.094 176.870 -0.000 0.000 1.115 286 L CA -0.936 53.784 54.840 -0.200 0.000 0.820 286 L CB 0.851 42.729 42.059 -0.302 0.000 1.135 286 L HN 0.613 nan 8.230 nan 0.000 0.445 287 V N -1.291 118.604 119.914 -0.033 0.000 3.147 287 V HA 0.495 4.646 4.120 0.051 0.000 0.306 287 V C -1.252 174.976 176.094 0.224 0.000 1.209 287 V CA -0.901 61.489 62.300 0.149 0.000 1.023 287 V CB 2.366 34.129 31.823 -0.100 0.000 1.059 287 V HN 0.706 nan 8.190 nan 0.000 0.435 288 D N 0.949 121.470 120.400 0.203 0.000 2.313 288 D HA 0.265 4.936 4.640 0.051 0.000 0.239 288 D C 0.635 177.001 176.300 0.110 0.000 1.142 288 D CA 0.051 54.182 54.000 0.217 0.000 0.847 288 D CB 0.949 41.821 40.800 0.119 0.000 1.082 288 D HN 0.791 nan 8.370 nan 0.000 0.480 289 H N 2.459 121.590 119.070 0.101 0.000 2.563 289 H HA 0.023 4.608 4.556 0.049 0.000 0.272 289 H C 0.020 175.379 175.328 0.053 0.000 1.005 289 H CA 0.405 56.481 56.048 0.047 0.000 1.171 289 H CB 0.456 30.208 29.762 -0.018 0.000 1.351 289 H HN 0.187 nan 8.280 nan 0.000 0.602 290 S N 2.082 117.883 115.700 0.169 0.000 4.139 290 S HA 0.015 4.515 4.470 0.051 0.000 0.215 290 S C 1.766 176.434 174.600 0.112 0.000 1.390 290 S CA -0.427 57.865 58.200 0.153 0.000 0.885 290 S CB -0.368 62.907 63.200 0.126 0.000 1.560 290 S HN 0.302 nan 8.310 nan 0.000 0.449 291 I N 1.555 122.171 120.570 0.075 0.000 2.188 291 I HA -0.296 3.905 4.170 0.051 0.000 0.246 291 I C 1.655 177.735 176.117 -0.061 0.000 1.033 291 I CA 1.927 63.202 61.300 -0.042 0.000 1.307 291 I CB -0.919 37.027 38.000 -0.090 0.000 1.005 291 I HN 0.516 nan 8.210 nan 0.000 0.421 292 F N 0.478 120.459 119.950 0.051 0.000 2.365 292 F HA -0.150 4.404 4.527 0.046 0.000 0.300 292 F C 2.512 178.305 175.800 -0.013 0.000 1.090 292 F CA 0.910 58.933 58.000 0.038 0.000 1.408 292 F CB -0.413 38.597 39.000 0.016 0.000 1.060 292 F HN 0.098 nan 8.300 nan 0.000 0.534 293 R N -0.224 120.328 120.500 0.087 0.000 2.090 293 R HA -0.051 4.319 4.340 0.051 0.000 0.228 293 R C 2.426 178.658 176.300 -0.114 0.000 1.110 293 R CA 1.112 57.204 56.100 -0.013 0.000 0.973 293 R CB -0.601 29.684 30.300 -0.025 0.000 0.869 293 R HN 0.255 nan 8.270 nan 0.000 0.440 294 A N 0.430 123.138 122.820 -0.186 0.000 1.855 294 A HA -0.041 4.310 4.320 0.051 0.000 0.213 294 A C 1.578 178.834 177.584 -0.546 0.000 1.195 294 A CA 0.948 52.739 52.037 -0.410 0.000 0.610 294 A CB -0.330 18.323 19.000 -0.579 0.000 0.837 294 A HN 0.241 nan 8.150 nan 0.000 0.444 295 F N -0.233 119.642 119.950 -0.125 0.000 2.765 295 F HA 0.198 4.755 4.527 0.050 0.000 0.302 295 F C 1.822 177.576 175.800 -0.077 0.000 1.111 295 F CA 0.253 58.182 58.000 -0.119 0.000 1.359 295 F CB 0.287 39.174 39.000 -0.189 0.000 1.097 295 F HN 0.260 nan 8.300 nan 0.000 0.577 296 N N -0.711 118.023 118.700 0.056 0.000 2.325 296 N HA 0.070 4.840 4.740 0.051 0.000 0.220 296 N C 1.135 176.633 175.510 -0.021 0.000 1.176 296 N CA 0.234 53.322 53.050 0.063 0.000 0.861 296 N CB 0.475 39.065 38.487 0.172 0.000 1.230 296 N HN 0.229 nan 8.380 nan 0.000 0.479 297 K N 0.326 120.695 120.400 -0.051 0.000 2.373 297 K HA 0.255 4.605 4.320 0.051 0.000 0.200 297 K C 0.654 177.214 176.600 -0.066 0.000 1.054 297 K CA 0.412 56.634 56.287 -0.108 0.000 1.065 297 K CB 1.723 34.160 32.500 -0.106 0.000 0.886 297 K HN 0.161 nan 8.250 nan 0.000 0.546 298 G N 1.480 110.235 108.800 -0.076 0.000 2.184 298 G HA2 -0.241 3.749 3.960 0.051 0.000 0.206 298 G HA3 -0.241 3.749 3.960 0.051 0.000 0.206 298 G C 0.317 175.122 174.900 -0.159 0.000 0.995 298 G CA -0.095 44.967 45.100 -0.063 0.000 0.651 298 G HN 0.312 nan 8.290 nan 0.000 0.511 299 A N 0.486 123.151 122.820 -0.258 0.000 3.048 299 A HA 0.683 5.033 4.320 0.051 0.000 0.264 299 A C 0.187 177.612 177.584 -0.265 0.000 1.796 299 A CA 0.507 52.249 52.037 -0.493 0.000 1.445 299 A CB -0.259 18.471 19.000 -0.448 0.000 1.074 299 A HN 1.279 nan 8.150 nan 0.000 0.621 300 L N 1.141 122.334 121.223 -0.049 0.000 2.476 300 L HA 0.740 5.110 4.340 0.051 0.000 0.269 300 L C 0.009 177.033 176.870 0.257 0.000 0.965 300 L CA -0.410 54.481 54.840 0.086 0.000 0.845 300 L CB 1.942 43.903 42.059 -0.163 0.000 1.259 300 L HN 0.474 nan 8.230 nan 0.000 0.403 301 G N 3.103 112.062 108.800 0.265 0.000 2.600 301 G HA2 0.704 4.694 3.960 0.051 0.000 0.303 301 G HA3 0.704 4.694 3.960 0.051 0.000 0.303 301 G C -1.779 173.135 174.900 0.024 0.000 1.253 301 G CA -0.423 44.755 45.100 0.129 0.000 0.974 301 G HN 0.535 nan 8.290 nan 0.000 0.483 302 Q N -0.776 119.023 119.800 -0.003 0.000 2.359 302 Q HA 0.487 4.858 4.340 0.051 0.000 0.274 302 Q C -1.739 174.243 176.000 -0.029 0.000 1.074 302 Q CA -0.863 54.938 55.803 -0.002 0.000 0.810 302 Q CB 3.105 31.850 28.738 0.011 0.000 1.342 302 Q HN 0.394 nan 8.270 nan 0.000 0.427 303 L N 1.987 123.225 121.223 0.025 0.000 2.345 303 L HA 0.424 4.794 4.340 0.051 0.000 0.274 303 L C -1.379 175.574 176.870 0.139 0.000 0.999 303 L CA -0.187 54.664 54.840 0.019 0.000 0.849 303 L CB 1.025 43.116 42.059 0.054 0.000 1.220 303 L HN 0.400 nan 8.230 nan 0.000 0.422 304 K N 4.669 125.123 120.400 0.090 0.000 2.248 304 K HA 0.539 4.889 4.320 0.051 0.000 0.281 304 K C -1.043 175.643 176.600 0.144 0.000 1.054 304 K CA -0.625 55.733 56.287 0.117 0.000 0.903 304 K CB 1.744 34.284 32.500 0.067 0.000 1.077 304 K HN 0.421 nan 8.250 nan 0.000 0.474 305 V N 3.660 123.694 119.914 0.200 0.000 2.357 305 V HA 0.169 4.320 4.120 0.051 0.000 0.284 305 V C 0.011 176.187 176.094 0.137 0.000 1.018 305 V CA -0.797 61.610 62.300 0.178 0.000 0.841 305 V CB 1.174 33.136 31.823 0.231 0.000 0.991 305 V HN 0.719 nan 8.190 nan 0.000 0.437 306 E N 2.605 122.865 120.200 0.100 0.000 2.277 306 E HA 0.748 5.129 4.350 0.051 0.000 0.274 306 E C 0.417 177.060 176.600 0.071 0.000 1.022 306 E CA 0.088 56.534 56.400 0.076 0.000 0.853 306 E CB 2.007 31.744 29.700 0.061 0.000 1.086 306 E HN 0.961 nan 8.360 nan 0.000 0.397 307 G N 0.388 109.224 108.800 0.060 0.000 2.345 307 G HA2 0.389 4.379 3.960 0.051 0.000 0.285 307 G HA3 0.389 4.379 3.960 0.051 0.000 0.285 307 G C -1.764 173.164 174.900 0.047 0.000 1.297 307 G CA -0.355 44.777 45.100 0.053 0.000 0.875 307 G HN 0.591 nan 8.290 nan 0.000 0.506 308 A N -0.276 122.569 122.820 0.042 0.000 2.304 308 A HA 0.761 5.111 4.320 0.051 0.000 0.323 308 A C 0.284 177.891 177.584 0.038 0.000 1.195 308 A CA -0.018 52.040 52.037 0.036 0.000 0.826 308 A CB 1.084 20.101 19.000 0.028 0.000 1.184 308 A HN 0.935 nan 8.150 nan 0.000 0.496 309 E N 1.852 122.073 120.200 0.034 0.000 2.568 309 E HA -0.093 4.288 4.350 0.051 0.000 0.262 309 E C -0.647 175.970 176.600 0.029 0.000 0.961 309 E CA 0.253 56.672 56.400 0.032 0.000 0.945 309 E CB 0.311 30.025 29.700 0.023 0.000 0.924 309 E HN 0.553 nan 8.360 nan 0.000 0.467 310 N N 5.457 124.176 118.700 0.032 0.000 2.623 310 N HA 0.225 4.996 4.740 0.051 0.000 0.256 310 N C -2.371 173.153 175.510 0.023 0.000 1.045 310 N CA -2.063 51.003 53.050 0.028 0.000 0.863 310 N CB 1.597 40.103 38.487 0.032 0.000 1.182 310 N HN 0.271 nan 8.380 nan 0.000 0.523 311 P HA -0.029 nan 4.420 nan 0.000 0.222 311 P C 0.632 177.940 177.300 0.012 0.000 1.147 311 P CA 0.998 64.105 63.100 0.012 0.000 0.790 311 P CB 0.543 32.249 31.700 0.009 0.000 0.780 312 E N -0.914 119.295 120.200 0.015 0.000 2.204 312 E HA -0.089 4.291 4.350 0.051 0.000 0.194 312 E C 1.744 178.354 176.600 0.016 0.000 0.989 312 E CA 0.758 57.167 56.400 0.014 0.000 0.824 312 E CB -0.278 29.431 29.700 0.015 0.000 0.756 312 E HN 0.321 nan 8.360 nan 0.000 0.477 313 I N -0.448 120.135 120.570 0.021 0.000 2.585 313 I HA 0.040 4.240 4.170 0.051 0.000 0.254 313 I C 1.200 177.329 176.117 0.020 0.000 1.129 313 I CA 0.460 61.775 61.300 0.024 0.000 1.455 313 I CB 0.363 38.385 38.000 0.036 0.000 1.111 313 I HN 0.077 nan 8.210 nan 0.000 0.433 314 M N 0.000 119.610 119.600 0.017 0.000 2.572 314 M HA 0.000 4.510 4.480 0.051 0.000 0.227 314 M CA 0.000 55.305 55.300 0.008 0.000 0.988 314 M CB 0.000 32.604 32.600 0.007 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411