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_D DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.584 176.600 -0.026 0.000 1.382 13 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 13 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 14 L N 3.262 124.470 121.223 -0.024 0.000 2.464 14 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 14 L C -1.715 175.154 176.870 -0.003 0.000 1.199 14 L CA -1.894 52.942 54.840 -0.007 0.000 0.818 14 L CB -0.078 41.976 42.059 -0.008 0.000 1.102 14 L HN 0.482 nan 8.230 nan 0.000 0.473 15 P HA 0.078 nan 4.420 nan 0.000 0.268 15 P C -0.793 176.524 177.300 0.029 0.000 1.204 15 P CA -0.196 62.926 63.100 0.037 0.000 0.768 15 P CB 0.679 32.448 31.700 0.116 0.000 0.842 16 V N 5.006 124.921 119.914 0.002 0.000 2.567 16 V HA 0.374 4.494 4.120 -0.000 0.000 0.289 16 V C 0.506 176.592 176.094 -0.014 0.000 1.049 16 V CA -0.139 62.149 62.300 -0.020 0.000 0.969 16 V CB 0.812 32.618 31.823 -0.029 0.000 0.995 16 V HN 0.406 nan 8.190 nan 0.000 0.471 17 I N 2.709 123.256 120.570 -0.038 0.000 2.571 17 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 17 I C -1.061 175.020 176.117 -0.061 0.000 1.115 17 I CA -0.594 60.681 61.300 -0.042 0.000 1.045 17 I CB 2.299 40.268 38.000 -0.051 0.000 1.238 17 I HN 0.518 nan 8.210 nan 0.000 0.424 18 D N 6.119 126.490 120.400 -0.049 0.000 2.325 18 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 18 D C 0.243 176.506 176.300 -0.061 0.000 1.196 18 D CA 0.114 54.083 54.000 -0.052 0.000 0.866 18 D CB 1.739 42.517 40.800 -0.036 0.000 1.101 18 D HN 0.551 nan 8.370 nan 0.000 0.476 19 A N 2.551 125.326 122.820 -0.075 0.000 2.445 19 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 19 A C 0.131 177.674 177.584 -0.068 0.000 1.075 19 A CA -0.302 51.685 52.037 -0.084 0.000 0.777 19 A CB 0.578 19.517 19.000 -0.101 0.000 1.013 19 A HN 0.389 nan 8.150 nan 0.000 0.493 20 V N 3.080 122.951 119.914 -0.073 0.000 2.328 20 V HA 0.474 4.594 4.120 -0.000 0.000 0.278 20 V C 0.575 176.623 176.094 -0.076 0.000 1.021 20 V CA 0.130 62.393 62.300 -0.062 0.000 0.838 20 V CB 1.014 32.802 31.823 -0.057 0.000 0.999 20 V HN 1.114 nan 8.190 nan 0.000 0.447 21 T N 1.208 115.721 114.554 -0.069 0.000 2.918 21 T HA 0.800 5.150 4.350 -0.000 0.000 0.286 21 T C -0.159 174.496 174.700 -0.075 0.000 1.026 21 T CA -0.600 61.450 62.100 -0.084 0.000 1.031 21 T CB 1.965 70.786 68.868 -0.077 0.000 1.046 21 T HN 0.690 nan 8.240 nan 0.000 0.479 22 T N -0.590 113.919 114.554 -0.075 0.000 2.876 22 T HA 0.467 4.817 4.350 -0.000 0.000 0.289 22 T C -0.542 174.191 174.700 0.054 0.000 1.014 22 T CA -0.899 61.196 62.100 -0.008 0.000 0.986 22 T CB 1.051 69.933 68.868 0.023 0.000 1.021 22 T HN 0.705 nan 8.240 nan 0.000 0.458 23 H N 1.089 120.253 119.070 0.157 0.000 2.615 23 H HA 0.529 5.085 4.556 -0.000 0.000 0.363 23 H C 0.759 176.239 175.328 0.253 0.000 1.148 23 H CA 0.138 56.302 56.048 0.194 0.000 1.401 23 H CB 1.167 31.003 29.762 0.124 0.000 1.461 23 H HN 1.021 nan 8.280 nan 0.000 0.588 24 A N 4.061 127.121 122.820 0.399 0.000 2.462 24 A HA 0.174 4.494 4.320 -0.000 0.000 0.243 24 A C -1.200 176.502 177.584 0.196 0.000 1.076 24 A CA -1.043 51.151 52.037 0.262 0.000 0.773 24 A CB -0.005 18.923 19.000 -0.119 0.000 1.010 24 A HN 0.554 nan 8.150 nan 0.000 0.493 25 P HA -0.080 nan 4.420 nan 0.000 0.222 25 P C 0.075 177.604 177.300 0.383 0.000 1.147 25 P CA 0.909 64.187 63.100 0.296 0.000 0.790 25 P CB 0.114 31.961 31.700 0.246 0.000 0.780 26 E N -0.402 119.983 120.200 0.307 0.000 2.390 26 E HA 0.281 4.631 4.350 -0.000 0.000 0.261 26 E C -0.515 176.184 176.600 0.166 0.000 1.076 26 E CA -0.401 56.128 56.400 0.215 0.000 0.905 26 E CB 0.876 30.669 29.700 0.156 0.000 0.984 26 E HN -0.184 nan 8.360 nan 0.000 0.427 27 V N 3.549 123.489 119.914 0.042 0.000 2.604 27 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 27 V C -2.219 173.811 176.094 -0.107 0.000 1.043 27 V CA -2.005 60.243 62.300 -0.087 0.000 0.888 27 V CB 1.695 33.466 31.823 -0.087 0.000 0.995 27 V HN 0.607 nan 8.190 nan 0.000 0.429 28 P HA 0.244 nan 4.420 nan 0.000 0.271 28 P C -2.658 174.574 177.300 -0.113 0.000 1.233 28 P CA -1.005 62.020 63.100 -0.124 0.000 0.789 28 P CB -0.184 31.427 31.700 -0.149 0.000 0.951 29 P HA 0.074 nan 4.420 nan 0.000 0.266 29 P C -0.501 176.748 177.300 -0.085 0.000 1.195 29 P CA 0.271 63.327 63.100 -0.073 0.000 0.768 29 P CB 0.187 31.852 31.700 -0.058 0.000 0.838 30 A N 3.623 126.400 122.820 -0.071 0.000 2.466 30 A HA 0.166 4.486 4.320 -0.000 0.000 0.238 30 A C 0.278 177.818 177.584 -0.073 0.000 1.074 30 A CA -0.054 51.941 52.037 -0.068 0.000 0.774 30 A CB -0.446 18.527 19.000 -0.046 0.000 1.015 30 A HN 0.505 nan 8.150 nan 0.000 0.498 31 I N 0.851 121.373 120.570 -0.081 0.000 2.325 31 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 31 I C 0.693 176.763 176.117 -0.079 0.000 1.019 31 I CA 0.462 61.707 61.300 -0.093 0.000 1.302 31 I CB 1.073 39.004 38.000 -0.116 0.000 1.401 31 I HN 0.791 nan 8.210 nan 0.000 0.485 32 D N 7.726 128.082 120.400 -0.074 0.000 2.634 32 D HA 0.499 5.139 4.640 -0.000 0.000 0.318 32 D C -0.035 176.233 176.300 -0.053 0.000 1.226 32 D CA -0.649 53.320 54.000 -0.052 0.000 0.899 32 D CB 0.436 41.218 40.800 -0.030 0.000 1.025 32 D HN 0.652 nan 8.370 nan 0.000 0.501 33 R N -0.247 120.190 120.500 -0.105 0.000 2.668 33 R HA 0.602 4.942 4.340 -0.000 0.000 0.272 33 R C -1.696 174.507 176.300 -0.162 0.000 1.019 33 R CA -0.894 55.120 56.100 -0.143 0.000 0.894 33 R CB 1.609 31.667 30.300 -0.402 0.000 1.228 33 R HN 0.073 nan 8.270 nan 0.000 0.460 34 D N 1.623 122.008 120.400 -0.025 0.000 3.010 34 D HA 0.166 4.806 4.640 -0.000 0.000 0.347 34 D C -0.863 175.506 176.300 0.115 0.000 1.340 34 D CA -0.308 53.700 54.000 0.013 0.000 0.858 34 D CB 0.003 40.834 40.800 0.053 0.000 1.111 34 D HN 0.595 nan 8.370 nan 0.000 0.482 35 Y N -3.368 116.913 120.300 -0.031 0.000 2.604 35 Y HA 0.612 5.162 4.550 -0.000 0.000 0.331 35 Y C -3.268 172.605 175.900 -0.045 0.000 1.158 35 Y CA -2.498 55.581 58.100 -0.035 0.000 1.056 35 Y CB 0.264 38.704 38.460 -0.034 0.000 1.330 35 Y HN -0.305 nan 8.280 nan 0.000 0.457 36 P HA 0.562 nan 4.420 nan 0.000 0.271 36 P C -0.979 176.342 177.300 0.034 0.000 1.218 36 P CA 0.097 63.184 63.100 -0.021 0.000 0.780 36 P CB 1.204 32.904 31.700 0.000 0.000 0.901 37 A N 1.789 124.567 122.820 -0.071 0.000 2.566 37 A HA 0.599 4.919 4.320 -0.000 0.000 0.292 37 A C -1.002 176.521 177.584 -0.101 0.000 1.112 37 A CA -0.763 51.252 52.037 -0.037 0.000 0.707 37 A CB 1.339 20.298 19.000 -0.068 0.000 1.302 37 A HN 0.446 nan 8.150 nan 0.000 0.409 38 K N 1.639 121.986 120.400 -0.089 0.000 2.268 38 K HA 0.517 4.837 4.320 -0.000 0.000 0.276 38 K C -1.333 175.179 176.600 -0.146 0.000 1.080 38 K CA -0.249 55.955 56.287 -0.138 0.000 0.910 38 K CB 0.538 32.971 32.500 -0.111 0.000 1.163 38 K HN 0.404 nan 8.250 nan 0.000 0.465 39 V N 5.915 125.709 119.914 -0.200 0.000 2.368 39 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 39 V C 0.149 176.125 176.094 -0.197 0.000 1.045 39 V CA -0.694 61.494 62.300 -0.187 0.000 0.899 39 V CB 0.746 32.443 31.823 -0.210 0.000 1.006 39 V HN 0.726 nan 8.190 nan 0.000 0.470 40 R N 3.665 124.081 120.500 -0.140 0.000 2.267 40 R HA 0.573 4.912 4.340 -0.000 0.000 0.319 40 R C -0.849 175.390 176.300 -0.100 0.000 1.067 40 R CA -0.264 55.766 56.100 -0.118 0.000 0.936 40 R CB 1.206 31.459 30.300 -0.078 0.000 1.006 40 R HN 0.537 nan 8.270 nan 0.000 0.452 41 V N 3.523 123.380 119.914 -0.095 0.000 2.604 41 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 41 V C -0.146 175.946 176.094 -0.003 0.000 1.043 41 V CA -0.930 61.335 62.300 -0.058 0.000 0.888 41 V CB 2.058 33.838 31.823 -0.071 0.000 0.995 41 V HN 0.657 nan 8.190 nan 0.000 0.429 42 K N 4.878 125.279 120.400 0.003 0.000 2.274 42 K HA 0.776 5.096 4.320 -0.000 0.000 0.262 42 K C -1.108 175.507 176.600 0.025 0.000 0.961 42 K CA -0.465 55.836 56.287 0.023 0.000 0.833 42 K CB 1.857 34.361 32.500 0.006 0.000 1.102 42 K HN 0.598 nan 8.250 nan 0.000 0.436 43 M N 1.957 121.579 119.600 0.037 0.000 2.457 43 M HA 0.340 4.820 4.480 -0.000 0.000 0.300 43 M C -0.909 175.304 176.300 -0.145 0.000 1.141 43 M CA -0.722 54.580 55.300 0.004 0.000 0.901 43 M CB 2.662 35.319 32.600 0.094 0.000 1.687 43 M HN 0.553 nan 8.290 nan 0.000 0.449 44 E N 1.735 121.868 120.200 -0.111 0.000 2.293 44 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 44 E C -1.340 175.169 176.600 -0.152 0.000 0.879 44 E CA -0.562 55.722 56.400 -0.193 0.000 0.756 44 E CB 2.193 31.840 29.700 -0.090 0.000 1.208 44 E HN 0.727 nan 8.360 nan 0.000 0.428 45 T N 0.311 114.701 114.554 -0.273 0.000 2.795 45 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 45 T C -0.469 174.099 174.700 -0.221 0.000 0.980 45 T CA -0.767 61.163 62.100 -0.283 0.000 1.012 45 T CB 1.412 70.031 68.868 -0.415 0.000 0.936 45 T HN 0.266 nan 8.240 nan 0.000 0.457 46 V N 2.117 121.915 119.914 -0.193 0.000 2.733 46 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 46 V C -1.161 174.886 176.094 -0.077 0.000 1.084 46 V CA -0.791 61.443 62.300 -0.111 0.000 0.905 46 V CB 2.011 33.808 31.823 -0.043 0.000 1.010 46 V HN 1.041 nan 8.190 nan 0.000 0.424 47 E N 5.531 125.701 120.200 -0.050 0.000 2.200 47 E HA 0.645 4.995 4.350 -0.000 0.000 0.283 47 E C -1.008 175.654 176.600 0.104 0.000 1.015 47 E CA -0.627 55.812 56.400 0.066 0.000 0.819 47 E CB 1.493 31.187 29.700 -0.010 0.000 1.081 47 E HN 0.766 nan 8.360 nan 0.000 0.397 48 K N 0.373 120.877 120.400 0.173 0.000 2.568 48 K HA 0.427 4.747 4.320 -0.000 0.000 0.273 48 K C -1.069 175.645 176.600 0.191 0.000 0.951 48 K CA -0.902 55.467 56.287 0.136 0.000 0.854 48 K CB 1.464 34.019 32.500 0.091 0.000 1.424 48 K HN 0.105 nan 8.250 nan 0.000 0.427 49 T N 2.838 117.474 114.554 0.137 0.000 2.806 49 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 49 T C -0.354 174.454 174.700 0.181 0.000 0.966 49 T CA -0.366 61.824 62.100 0.150 0.000 1.060 49 T CB 0.186 69.097 68.868 0.072 0.000 0.927 49 T HN 0.458 nan 8.240 nan 0.000 0.485 50 M N 1.775 121.563 119.600 0.313 0.000 2.664 50 M HA 0.453 4.933 4.480 -0.000 0.000 0.279 50 M C -0.436 176.032 176.300 0.281 0.000 1.275 50 M CA -1.104 54.333 55.300 0.229 0.000 0.829 50 M CB 2.450 35.122 32.600 0.121 0.000 1.727 50 M HN 0.325 nan 8.290 nan 0.000 0.459 51 K N 0.968 121.437 120.400 0.115 0.000 2.322 51 K HA 0.199 4.519 4.320 -0.000 0.000 0.283 51 K C 0.305 177.004 176.600 0.165 0.000 1.042 51 K CA -0.141 56.195 56.287 0.082 0.000 0.958 51 K CB 0.985 33.473 32.500 -0.020 0.000 0.984 51 K HN 0.667 nan 8.250 nan 0.000 0.473 52 M N 2.555 122.195 119.600 0.068 0.000 2.552 52 M HA 0.186 4.666 4.480 -0.000 0.000 0.264 52 M C -0.515 175.700 176.300 -0.143 0.000 1.159 52 M CA 1.198 56.434 55.300 -0.105 0.000 1.176 52 M CB 0.171 32.473 32.600 -0.497 0.000 1.327 52 M HN 0.744 nan 8.290 nan 0.000 0.481 53 D N -1.155 119.197 120.400 -0.080 0.000 2.692 53 D HA 0.142 4.782 4.640 -0.000 0.000 0.303 53 D C -1.714 174.596 176.300 0.017 0.000 1.278 53 D CA -0.417 53.584 54.000 0.001 0.000 0.852 53 D CB 0.942 41.800 40.800 0.097 0.000 1.375 53 D HN 0.047 nan 8.370 nan 0.000 0.453 54 D N -0.169 120.249 120.400 0.031 0.000 2.472 54 D HA 0.301 4.941 4.640 -0.000 0.000 0.248 54 D C 1.090 177.408 176.300 0.031 0.000 1.174 54 D CA 1.802 55.816 54.000 0.024 0.000 0.883 54 D CB 0.346 41.160 40.800 0.025 0.000 1.149 54 D HN 0.644 nan 8.370 nan 0.000 0.488 55 G N 2.657 111.470 108.800 0.022 0.000 2.168 55 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 55 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 55 G C 0.193 175.113 174.900 0.034 0.000 0.977 55 G CA 0.500 45.616 45.100 0.026 0.000 0.659 55 G HN 0.550 nan 8.290 nan 0.000 0.533 56 V N 0.464 120.397 119.914 0.031 0.000 2.409 56 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 56 V C 0.100 176.203 176.094 0.015 0.000 1.020 56 V CA -0.840 61.477 62.300 0.029 0.000 0.848 56 V CB 1.754 33.593 31.823 0.028 0.000 0.990 56 V HN 0.362 nan 8.190 nan 0.000 0.430 57 E N 2.708 122.928 120.200 0.034 0.000 2.235 57 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 57 E C -1.834 174.811 176.600 0.074 0.000 0.940 57 E CA -0.776 55.659 56.400 0.059 0.000 0.819 57 E CB 2.937 32.665 29.700 0.046 0.000 1.206 57 E HN 0.630 nan 8.360 nan 0.000 0.409 58 Y N 0.507 120.743 120.300 -0.107 0.000 2.513 58 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 58 Y C -1.197 174.549 175.900 -0.257 0.000 1.055 58 Y CA -1.075 56.847 58.100 -0.296 0.000 1.020 58 Y CB 1.510 39.566 38.460 -0.674 0.000 1.301 58 Y HN 0.352 nan 8.280 nan 0.000 0.453 59 R N 4.374 124.415 120.500 -0.765 0.000 2.248 59 R HA 0.320 4.660 4.340 -0.000 0.000 0.337 59 R C -2.005 174.039 176.300 -0.426 0.000 1.106 59 R CA -0.063 55.798 56.100 -0.398 0.000 0.959 59 R CB -0.677 29.428 30.300 -0.324 0.000 1.075 59 R HN 0.557 nan 8.270 nan 0.000 0.480 60 Y N 2.688 123.005 120.300 0.028 0.000 2.307 60 Y HA 0.346 4.896 4.550 -0.000 0.000 0.324 60 Y C -0.080 175.960 175.900 0.234 0.000 1.238 60 Y CA -0.105 58.073 58.100 0.129 0.000 1.280 60 Y CB 0.892 39.443 38.460 0.152 0.000 1.248 60 Y HN 0.387 nan 8.280 nan 0.000 0.508 61 W N 1.977 123.336 121.300 0.099 0.000 2.471 61 W HA 0.505 5.165 4.660 -0.000 0.000 0.318 61 W C -0.404 176.019 176.519 -0.160 0.000 1.034 61 W CA -1.472 55.816 57.345 -0.095 0.000 1.224 61 W CB 1.377 30.747 29.460 -0.150 0.000 1.335 61 W HN 0.473 nan 8.180 nan 0.000 0.452 62 T N -0.477 114.060 114.554 -0.028 0.000 2.901 62 T HA 0.731 5.081 4.350 -0.000 0.000 0.293 62 T C -1.201 173.370 174.700 -0.215 0.000 1.084 62 T CA -0.654 61.384 62.100 -0.104 0.000 1.008 62 T CB 1.744 70.625 68.868 0.022 0.000 1.170 62 T HN -0.051 nan 8.240 nan 0.000 0.509 63 F N 1.859 121.846 119.950 0.061 0.000 2.361 63 F HA 0.385 4.912 4.527 -0.000 0.000 0.364 63 F C 0.742 176.605 175.800 0.105 0.000 1.120 63 F CA -0.646 57.407 58.000 0.088 0.000 1.102 63 F CB 0.364 39.501 39.000 0.228 0.000 1.183 63 F HN 0.753 nan 8.300 nan 0.000 0.476 64 D N 2.827 123.364 120.400 0.230 0.000 2.870 64 D HA -0.192 4.448 4.640 -0.000 0.000 0.228 64 D C 1.325 177.781 176.300 0.260 0.000 1.147 64 D CA 1.386 55.514 54.000 0.213 0.000 0.757 64 D CB -1.017 39.904 40.800 0.200 0.000 1.091 64 D HN 1.029 nan 8.370 nan 0.000 0.429 65 G N -0.723 108.162 108.800 0.142 0.000 2.217 65 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 65 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 65 G C 0.063 174.985 174.900 0.035 0.000 0.990 65 G CA 0.670 45.814 45.100 0.074 0.000 0.627 65 G HN 0.570 nan 8.290 nan 0.000 0.522 66 D N -1.663 118.795 120.400 0.096 0.000 2.759 66 D HA 0.602 5.242 4.640 -0.000 0.000 0.321 66 D C -0.862 175.461 176.300 0.038 0.000 1.267 66 D CA -0.026 53.992 54.000 0.030 0.000 0.933 66 D CB 1.776 42.589 40.800 0.023 0.000 1.431 66 D HN 0.389 nan 8.370 nan 0.000 0.504 67 V N 2.743 122.630 119.914 -0.045 0.000 2.444 67 V HA 0.454 4.574 4.120 -0.000 0.000 0.294 67 V C -1.978 174.106 176.094 -0.018 0.000 1.022 67 V CA -1.214 61.036 62.300 -0.084 0.000 0.850 67 V CB 1.733 33.445 31.823 -0.184 0.000 0.992 67 V HN 0.395 nan 8.190 nan 0.000 0.426 68 P HA 0.290 nan 4.420 nan 0.000 0.289 68 P C 0.211 177.626 177.300 0.193 0.000 1.299 68 P CA -0.085 63.048 63.100 0.054 0.000 0.766 68 P CB 1.033 32.772 31.700 0.063 0.000 1.226 69 G N -0.198 108.784 108.800 0.303 0.000 2.616 69 G HA2 0.215 4.175 3.960 -0.000 0.000 0.268 69 G HA3 0.215 4.175 3.960 -0.000 0.000 0.268 69 G C -0.116 175.042 174.900 0.430 0.000 1.213 69 G CA -0.726 44.635 45.100 0.435 0.000 0.926 69 G HN 0.368 nan 8.290 nan 0.000 0.523 70 R N -0.503 120.154 120.500 0.262 0.000 2.623 70 R HA 0.071 4.411 4.340 -0.000 0.000 0.271 70 R C 0.571 176.977 176.300 0.176 0.000 1.043 70 R CA -0.018 56.156 56.100 0.122 0.000 1.083 70 R CB 0.490 30.720 30.300 -0.118 0.000 0.974 70 R HN 0.538 nan 8.270 nan 0.000 0.436 71 M N 3.502 123.068 119.600 -0.058 0.000 2.217 71 M HA 0.209 4.689 4.480 -0.000 0.000 0.354 71 M C -0.847 175.350 176.300 -0.171 0.000 1.225 71 M CA 0.307 55.385 55.300 -0.370 0.000 1.137 71 M CB 0.535 32.516 32.600 -1.032 0.000 1.576 71 M HN 0.461 nan 8.290 nan 0.000 0.461 72 I N 4.421 124.945 120.570 -0.078 0.000 2.460 72 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 72 I C -0.306 175.736 176.117 -0.125 0.000 0.989 72 I CA -0.623 60.633 61.300 -0.074 0.000 1.173 72 I CB 1.831 39.826 38.000 -0.008 0.000 1.338 72 I HN 0.661 nan 8.210 nan 0.000 0.456 73 R N 5.768 126.180 120.500 -0.146 0.000 2.483 73 R HA 0.726 5.066 4.340 -0.000 0.000 0.303 73 R C -1.434 174.782 176.300 -0.141 0.000 0.987 73 R CA -0.479 55.523 56.100 -0.164 0.000 0.881 73 R CB 1.619 31.797 30.300 -0.204 0.000 1.177 73 R HN 0.578 nan 8.270 nan 0.000 0.451 74 V N 0.406 120.246 119.914 -0.124 0.000 3.156 74 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 74 V C -1.066 174.960 176.094 -0.114 0.000 1.234 74 V CA -1.263 60.956 62.300 -0.136 0.000 1.065 74 V CB 1.915 33.639 31.823 -0.165 0.000 1.088 74 V HN 0.792 nan 8.190 nan 0.000 0.451 75 R N 0.694 121.115 120.500 -0.131 0.000 2.532 75 R HA 0.426 4.766 4.340 -0.000 0.000 0.295 75 R C 0.047 176.294 176.300 -0.089 0.000 0.968 75 R CA -0.437 55.597 56.100 -0.110 0.000 0.916 75 R CB 1.515 31.726 30.300 -0.149 0.000 1.124 75 R HN 1.046 nan 8.270 nan 0.000 0.463 76 E N 2.550 122.721 120.200 -0.048 0.000 2.652 76 E HA -0.047 4.303 4.350 -0.000 0.000 0.255 76 E C 0.304 176.875 176.600 -0.049 0.000 0.952 76 E CA 1.468 57.853 56.400 -0.026 0.000 0.947 76 E CB 0.148 29.850 29.700 0.002 0.000 0.912 76 E HN 0.874 nan 8.360 nan 0.000 0.489 77 G N 3.957 112.725 108.800 -0.054 0.000 2.232 77 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 77 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 77 G C -0.107 174.735 174.900 -0.097 0.000 0.996 77 G CA 0.042 45.105 45.100 -0.061 0.000 0.626 77 G HN 0.655 nan 8.290 nan 0.000 0.509 78 D N 1.020 121.339 120.400 -0.135 0.000 2.368 78 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 78 D C 0.383 176.535 176.300 -0.247 0.000 1.169 78 D CA 0.764 54.654 54.000 -0.183 0.000 0.906 78 D CB 0.827 41.499 40.800 -0.213 0.000 1.187 78 D HN 0.060 nan 8.370 nan 0.000 0.435 79 T N 0.693 115.083 114.554 -0.273 0.000 2.758 79 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 79 T C -0.311 174.095 174.700 -0.491 0.000 0.981 79 T CA -0.613 61.269 62.100 -0.362 0.000 0.965 79 T CB 0.962 69.678 68.868 -0.255 0.000 0.927 79 T HN -0.034 nan 8.240 nan 0.000 0.448 80 V N 4.282 123.702 119.914 -0.823 0.000 2.333 80 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 80 V C 0.401 176.015 176.094 -0.800 0.000 1.028 80 V CA -0.725 61.040 62.300 -0.891 0.000 0.851 80 V CB 0.981 31.969 31.823 -1.393 0.000 1.000 80 V HN 0.833 nan 8.190 nan 0.000 0.456 81 E N 4.409 124.319 120.200 -0.483 0.000 2.081 81 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 81 E C -1.210 175.245 176.600 -0.241 0.000 0.986 81 E CA -0.433 55.751 56.400 -0.361 0.000 0.796 81 E CB 1.494 31.060 29.700 -0.223 0.000 1.085 81 E HN 0.524 nan 8.360 nan 0.000 0.398 82 V N 4.895 124.695 119.914 -0.191 0.000 2.394 82 V HA 0.202 4.322 4.120 -0.000 0.000 0.282 82 V C 0.005 176.221 176.094 0.202 0.000 1.031 82 V CA -0.576 61.769 62.300 0.074 0.000 0.881 82 V CB 1.409 33.431 31.823 0.331 0.000 0.982 82 V HN 0.711 nan 8.190 nan 0.000 0.451 83 E N 4.330 124.633 120.200 0.171 0.000 2.073 83 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 83 E C -1.600 175.144 176.600 0.239 0.000 0.917 83 E CA -0.567 55.938 56.400 0.174 0.000 0.757 83 E CB 0.775 30.526 29.700 0.085 0.000 1.111 83 E HN 0.553 nan 8.360 nan 0.000 0.410 84 F N 3.434 123.463 119.950 0.132 0.000 2.361 84 F HA 0.331 4.858 4.527 -0.000 0.000 0.364 84 F C -0.701 175.152 175.800 0.089 0.000 1.120 84 F CA -0.338 57.739 58.000 0.127 0.000 1.102 84 F CB 1.205 40.298 39.000 0.155 0.000 1.183 84 F HN 0.194 nan 8.300 nan 0.000 0.476 85 S N 4.790 120.314 115.700 -0.293 0.000 2.472 85 S HA 0.309 4.779 4.470 -0.000 0.000 0.303 85 S C -0.887 173.524 174.600 -0.314 0.000 1.099 85 S CA -0.800 57.281 58.200 -0.198 0.000 1.077 85 S CB 1.199 64.335 63.200 -0.107 0.000 1.031 85 S HN 0.612 nan 8.310 nan 0.000 0.487 86 N N 2.451 121.056 118.700 -0.158 0.000 2.444 86 N HA 0.181 4.921 4.740 -0.000 0.000 0.262 86 N C -0.530 174.930 175.510 -0.082 0.000 0.974 86 N CA -0.548 52.430 53.050 -0.121 0.000 0.933 86 N CB 0.478 38.945 38.487 -0.034 0.000 1.137 86 N HN 0.657 nan 8.380 nan 0.000 0.498 87 N N 3.814 122.462 118.700 -0.087 0.000 2.356 87 N HA 0.011 4.750 4.740 -0.000 0.000 0.252 87 N C -1.609 173.872 175.510 -0.047 0.000 1.241 87 N CA -0.857 52.157 53.050 -0.060 0.000 0.861 87 N CB 0.870 39.322 38.487 -0.058 0.000 1.075 87 N HN 0.420 nan 8.380 nan 0.000 0.461 88 P HA -0.171 nan 4.420 nan 0.000 0.218 88 P C 0.712 177.992 177.300 -0.033 0.000 1.146 88 P CA 1.194 64.275 63.100 -0.032 0.000 0.813 88 P CB 0.080 31.766 31.700 -0.023 0.000 0.778 89 S N -2.714 112.966 115.700 -0.032 0.000 2.603 89 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 89 S C 0.942 175.517 174.600 -0.041 0.000 0.967 89 S CA -0.205 57.978 58.200 -0.029 0.000 0.920 89 S CB -0.879 62.309 63.200 -0.019 0.000 0.773 89 S HN -0.072 nan 8.310 nan 0.000 0.529 90 S N 2.272 117.939 115.700 -0.055 0.000 2.579 90 S HA 0.256 4.726 4.470 -0.000 0.000 0.275 90 S C 1.479 176.016 174.600 -0.105 0.000 1.345 90 S CA 0.170 58.321 58.200 -0.081 0.000 1.031 90 S CB 1.237 64.403 63.200 -0.056 0.000 0.892 90 S HN 0.715 nan 8.310 nan 0.000 0.529 91 T N -1.776 112.690 114.554 -0.148 0.000 3.037 91 T HA 0.223 4.573 4.350 -0.000 0.000 0.252 91 T C 0.540 175.123 174.700 -0.195 0.000 1.073 91 T CA 0.360 62.379 62.100 -0.135 0.000 1.091 91 T CB -0.400 68.413 68.868 -0.092 0.000 0.935 91 T HN 0.550 nan 8.240 nan 0.000 0.488 92 V N -2.374 117.335 119.914 -0.341 0.000 3.102 92 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 92 V C -3.346 172.394 176.094 -0.591 0.000 1.135 92 V CA -3.243 58.809 62.300 -0.413 0.000 1.022 92 V CB 1.826 33.366 31.823 -0.470 0.000 1.056 92 V HN -0.156 nan 8.190 nan 0.000 0.436 93 P HA 0.448 nan 4.420 nan 0.000 0.274 93 P C -1.037 175.797 177.300 -0.777 0.000 1.246 93 P CA 0.199 62.922 63.100 -0.628 0.000 0.795 93 P CB 0.262 31.443 31.700 -0.866 0.000 1.006 94 H N 0.472 119.385 119.070 -0.263 0.000 2.985 94 H HA 0.481 5.037 4.556 -0.000 0.000 0.360 94 H C -0.138 175.219 175.328 0.049 0.000 1.221 94 H CA -0.327 55.678 56.048 -0.072 0.000 1.121 94 H CB 2.226 32.002 29.762 0.024 0.000 1.854 94 H HN 0.543 nan 8.280 nan 0.000 0.551 95 N N -0.597 118.233 118.700 0.217 0.000 3.449 95 N HA 0.440 5.180 4.740 -0.000 0.000 0.312 95 N C -1.737 173.679 175.510 -0.156 0.000 1.582 95 N CA -0.715 52.238 53.050 -0.162 0.000 0.850 95 N CB 1.834 40.243 38.487 -0.129 0.000 1.822 95 N HN 0.350 nan 8.380 nan 0.000 0.577 96 V N -0.441 119.187 119.914 -0.476 0.000 2.777 96 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 96 V C -1.895 173.933 176.094 -0.443 0.000 1.112 96 V CA -0.603 61.480 62.300 -0.362 0.000 0.917 96 V CB 1.728 33.196 31.823 -0.593 0.000 1.018 96 V HN 0.921 nan 8.190 nan 0.000 0.426 97 D N 5.761 125.904 120.400 -0.428 0.000 2.414 97 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 97 D C -1.085 174.956 176.300 -0.432 0.000 1.070 97 D CA -0.154 53.618 54.000 -0.379 0.000 0.839 97 D CB 0.923 41.500 40.800 -0.372 0.000 1.079 97 D HN 0.310 nan 8.370 nan 0.000 0.521 98 F N 2.732 122.556 119.950 -0.211 0.000 2.391 98 F HA 0.254 4.780 4.527 -0.000 0.000 0.359 98 F C 1.838 177.578 175.800 -0.099 0.000 1.122 98 F CA -0.527 57.366 58.000 -0.179 0.000 1.120 98 F CB 1.149 39.908 39.000 -0.402 0.000 1.142 98 F HN 0.512 nan 8.300 nan 0.000 0.483 99 H N 1.848 120.965 119.070 0.078 0.000 2.545 99 H HA -0.055 4.501 4.556 -0.000 0.000 0.282 99 H C 1.778 176.980 175.328 -0.209 0.000 1.020 99 H CA 0.485 56.564 56.048 0.052 0.000 1.243 99 H CB 0.472 30.385 29.762 0.251 0.000 1.377 99 H HN 0.756 nan 8.280 nan 0.000 0.581 100 A N 0.892 123.585 122.820 -0.212 0.000 2.169 100 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 100 A C 1.298 178.616 177.584 -0.443 0.000 1.153 100 A CA 0.356 51.956 52.037 -0.729 0.000 0.756 100 A CB 0.118 18.943 19.000 -0.293 0.000 0.813 100 A HN 0.284 nan 8.150 nan 0.000 0.471 101 A N -0.139 122.395 122.820 -0.476 0.000 2.310 101 A HA 0.579 4.899 4.320 -0.000 0.000 0.299 101 A C -0.010 177.438 177.584 -0.227 0.000 1.147 101 A CA -0.172 51.526 52.037 -0.565 0.000 0.818 101 A CB 0.230 18.581 19.000 -1.081 0.000 1.096 101 A HN 0.144 nan 8.150 nan 0.000 0.495 102 T N 1.460 115.951 114.554 -0.105 0.000 2.743 102 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 102 T C 0.310 175.003 174.700 -0.012 0.000 0.972 102 T CA 0.562 62.635 62.100 -0.045 0.000 0.967 102 T CB 0.903 69.763 68.868 -0.014 0.000 0.926 102 T HN 1.885 nan 8.240 nan 0.000 0.459 103 G N 2.157 110.947 108.800 -0.016 0.000 2.351 103 G HA2 0.222 4.182 3.960 -0.000 0.000 0.353 103 G HA3 0.222 4.182 3.960 -0.000 0.000 0.353 103 G C -1.070 173.824 174.900 -0.011 0.000 1.358 103 G CA -1.232 43.870 45.100 0.003 0.000 0.995 103 G HN 0.587 nan 8.290 nan 0.000 0.611 104 Q N 0.386 120.181 119.800 -0.008 0.000 2.751 104 Q HA 0.380 4.720 4.340 -0.000 0.000 0.338 104 Q C 1.646 177.617 176.000 -0.047 0.000 1.085 104 Q CA 2.489 58.276 55.803 -0.026 0.000 1.123 104 Q CB -0.460 28.261 28.738 -0.028 0.000 0.975 104 Q HN 2.544 nan 8.270 nan 0.000 0.399 105 G N 3.232 112.007 108.800 -0.042 0.000 2.269 105 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.277 105 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.277 105 G C 0.874 175.733 174.900 -0.068 0.000 1.008 105 G CA 0.747 45.818 45.100 -0.049 0.000 0.774 105 G HN 1.897 nan 8.290 nan 0.000 0.511 106 G N -1.571 107.193 108.800 -0.060 0.000 2.187 106 G HA2 0.227 4.186 3.960 -0.000 0.000 0.261 106 G HA3 0.227 4.186 3.960 -0.000 0.000 0.261 106 G C 1.821 176.676 174.900 -0.075 0.000 1.000 106 G CA 0.964 46.019 45.100 -0.074 0.000 0.718 106 G HN 2.633 nan 8.290 nan 0.000 0.519 107 G N -2.056 106.665 108.800 -0.132 0.000 2.184 107 G HA2 0.178 4.138 3.960 -0.000 0.000 0.206 107 G HA3 0.178 4.138 3.960 -0.000 0.000 0.206 107 G C 1.515 176.119 174.900 -0.492 0.000 0.995 107 G CA 1.130 45.998 45.100 -0.386 0.000 0.651 107 G HN 1.911 nan 8.290 nan 0.000 0.511 108 A N 0.764 123.416 122.820 -0.280 0.000 1.883 108 A HA 0.330 4.650 4.320 -0.000 0.000 0.217 108 A C 2.846 180.324 177.584 -0.178 0.000 1.186 108 A CA 3.122 55.026 52.037 -0.221 0.000 0.624 108 A CB -0.985 17.945 19.000 -0.117 0.000 0.822 108 A HN 1.789 nan 8.150 nan 0.000 0.444 109 A N -0.307 122.418 122.820 -0.159 0.000 1.902 109 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 109 A C 2.472 179.981 177.584 -0.124 0.000 1.181 109 A CA 2.138 54.100 52.037 -0.125 0.000 0.623 109 A CB -1.010 17.921 19.000 -0.114 0.000 0.818 109 A HN 1.160 nan 8.150 nan 0.000 0.443 110 A N -0.583 122.100 122.820 -0.228 0.000 2.067 110 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 110 A C 1.999 179.422 177.584 -0.268 0.000 1.158 110 A CA 2.012 53.905 52.037 -0.240 0.000 0.661 110 A CB -0.846 17.951 19.000 -0.337 0.000 0.801 110 A HN 0.778 nan 8.150 nan 0.000 0.452 111 T N -4.441 109.886 114.554 -0.378 0.000 3.134 111 T HA 0.308 4.658 4.350 -0.000 0.000 0.260 111 T C 0.114 174.709 174.700 -0.175 0.000 1.027 111 T CA -0.512 61.362 62.100 -0.376 0.000 0.913 111 T CB -0.624 67.741 68.868 -0.838 0.000 1.046 111 T HN 0.140 nan 8.240 nan 0.000 0.553 112 F N 4.013 123.859 119.950 -0.173 0.000 2.518 112 F HA 0.337 4.864 4.527 -0.000 0.000 0.375 112 F C -0.149 175.659 175.800 0.013 0.000 1.097 112 F CA 0.182 58.133 58.000 -0.081 0.000 1.108 112 F CB -0.152 38.800 39.000 -0.080 0.000 1.078 112 F HN 0.042 nan 8.300 nan 0.000 0.564 113 T N 6.400 120.810 114.554 -0.240 0.000 2.812 113 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 113 T C -0.077 174.477 174.700 -0.243 0.000 0.990 113 T CA -0.568 61.478 62.100 -0.090 0.000 0.960 113 T CB 1.288 70.284 68.868 0.214 0.000 0.948 113 T HN 0.720 nan 8.240 nan 0.000 0.438 114 A N 4.460 127.166 122.820 -0.190 0.000 2.287 114 A HA 0.713 5.033 4.320 -0.000 0.000 0.273 114 A C -2.506 175.014 177.584 -0.106 0.000 1.091 114 A CA -1.802 50.126 52.037 -0.181 0.000 0.817 114 A CB -0.316 18.623 19.000 -0.101 0.000 1.069 114 A HN 0.500 nan 8.150 nan 0.000 0.492 115 P HA 0.242 nan 4.420 nan 0.000 0.265 115 P C 0.843 178.115 177.300 -0.046 0.000 1.193 115 P CA 2.051 65.108 63.100 -0.072 0.000 0.765 115 P CB 0.546 32.200 31.700 -0.077 0.000 0.823 116 G N 1.629 110.406 108.800 -0.038 0.000 2.148 116 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 116 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 116 G C 0.212 175.103 174.900 -0.014 0.000 0.981 116 G CA -0.005 45.080 45.100 -0.025 0.000 0.670 116 G HN 0.758 nan 8.290 nan 0.000 0.528 117 R N -0.305 120.188 120.500 -0.012 0.000 2.873 117 R HA 0.728 5.068 4.340 -0.000 0.000 0.264 117 R C -1.144 175.172 176.300 0.027 0.000 1.026 117 R CA -0.169 55.937 56.100 0.010 0.000 1.002 117 R CB 1.463 31.771 30.300 0.013 0.000 1.174 117 R HN 0.065 nan 8.270 nan 0.000 0.488 118 T N 1.305 115.890 114.554 0.052 0.000 2.841 118 T HA 0.363 4.712 4.350 -0.000 0.000 0.285 118 T C -1.144 173.631 174.700 0.126 0.000 0.991 118 T CA -0.490 61.660 62.100 0.083 0.000 0.966 118 T CB 1.679 70.582 68.868 0.059 0.000 0.962 118 T HN 0.501 nan 8.240 nan 0.000 0.438 119 S N 1.916 117.739 115.700 0.205 0.000 2.501 119 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 119 S C -0.239 174.511 174.600 0.249 0.000 1.096 119 S CA -0.701 57.623 58.200 0.207 0.000 1.063 119 S CB 1.584 64.908 63.200 0.207 0.000 1.042 119 S HN 0.682 nan 8.310 nan 0.000 0.494 120 T N 3.442 118.125 114.554 0.215 0.000 2.876 120 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 120 T C -0.912 173.978 174.700 0.317 0.000 1.014 120 T CA -0.520 61.721 62.100 0.235 0.000 0.986 120 T CB 0.650 69.599 68.868 0.135 0.000 1.021 120 T HN 0.595 nan 8.240 nan 0.000 0.458 121 F N 0.260 120.250 119.950 0.066 0.000 2.773 121 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 121 F C -1.344 174.479 175.800 0.039 0.000 1.160 121 F CA -0.978 57.056 58.000 0.055 0.000 0.920 121 F CB 0.995 40.038 39.000 0.072 0.000 1.323 121 F HN 0.620 nan 8.300 nan 0.000 0.457 122 S N 1.519 116.823 115.700 -0.660 0.000 2.588 122 S HA 0.906 5.376 4.470 -0.000 0.000 0.275 122 S C -1.413 172.860 174.600 -0.546 0.000 1.130 122 S CA -0.589 57.146 58.200 -0.775 0.000 0.855 122 S CB 2.177 65.137 63.200 -0.399 0.000 1.116 122 S HN 1.603 nan 8.310 nan 0.000 0.472 123 F N -0.970 118.628 119.950 -0.588 0.000 2.631 123 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 123 F C -0.966 174.675 175.800 -0.266 0.000 1.097 123 F CA -1.104 56.702 58.000 -0.323 0.000 0.952 123 F CB 1.498 40.353 39.000 -0.241 0.000 1.307 123 F HN 0.774 nan 8.300 nan 0.000 0.450 124 K N 2.229 122.613 120.400 -0.028 0.000 2.227 124 K HA 0.726 5.046 4.320 -0.000 0.000 0.280 124 K C -0.421 176.197 176.600 0.029 0.000 1.041 124 K CA -0.592 55.634 56.287 -0.102 0.000 0.905 124 K CB 1.387 33.856 32.500 -0.052 0.000 1.068 124 K HN 0.954 nan 8.250 nan 0.000 0.470 125 A N 6.416 129.187 122.820 -0.082 0.000 2.915 125 A HA 0.172 4.492 4.320 -0.000 0.000 0.292 125 A C 0.871 178.452 177.584 -0.006 0.000 1.632 125 A CA -0.298 51.742 52.037 0.005 0.000 1.337 125 A CB -0.546 18.418 19.000 -0.061 0.000 1.111 125 A HN 0.955 nan 8.150 nan 0.000 0.569 126 L N 0.053 121.282 121.223 0.011 0.000 2.201 126 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 126 L C 0.952 177.838 176.870 0.026 0.000 1.105 126 L CA 1.092 55.937 54.840 0.009 0.000 0.775 126 L CB -0.215 41.850 42.059 0.011 0.000 0.913 126 L HN 0.669 nan 8.230 nan 0.000 0.440 127 Q N -0.245 119.580 119.800 0.042 0.000 2.347 127 Q HA 0.364 4.704 4.340 -0.000 0.000 0.271 127 Q C -2.405 173.712 176.000 0.194 0.000 1.064 127 Q CA -2.068 53.798 55.803 0.105 0.000 0.800 127 Q CB 2.438 31.256 28.738 0.133 0.000 1.304 127 Q HN -0.139 nan 8.270 nan 0.000 0.438 128 P HA 0.351 nan 4.420 nan 0.000 0.272 128 P C -0.184 177.252 177.300 0.227 0.000 1.230 128 P CA 0.258 63.461 63.100 0.171 0.000 0.788 128 P CB 1.095 32.847 31.700 0.087 0.000 0.949 129 G N 0.162 109.035 108.800 0.122 0.000 2.359 129 G HA2 0.301 4.261 3.960 -0.000 0.000 0.293 129 G HA3 0.301 4.261 3.960 -0.000 0.000 0.293 129 G C -2.416 172.288 174.900 -0.327 0.000 1.300 129 G CA -0.699 44.271 45.100 -0.216 0.000 0.888 129 G HN 0.617 nan 8.290 nan 0.000 0.541 130 L N 0.827 121.738 121.223 -0.520 0.000 2.318 130 L HA 0.793 5.133 4.340 -0.000 0.000 0.277 130 L C -1.415 175.247 176.870 -0.347 0.000 1.008 130 L CA -1.178 53.510 54.840 -0.254 0.000 0.846 130 L CB 0.410 42.413 42.059 -0.093 0.000 1.220 130 L HN 0.507 nan 8.230 nan 0.000 0.423 131 Y N 4.989 125.357 120.300 0.114 0.000 2.377 131 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 131 Y C 0.388 176.364 175.900 0.126 0.000 1.011 131 Y CA -1.024 57.172 58.100 0.160 0.000 1.093 131 Y CB 1.531 40.115 38.460 0.206 0.000 1.201 131 Y HN 0.322 nan 8.280 nan 0.000 0.455 132 I N 3.958 124.648 120.570 0.200 0.000 2.638 132 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 132 I C -0.361 175.652 176.117 -0.174 0.000 1.088 132 I CA -0.490 60.781 61.300 -0.048 0.000 1.397 132 I CB 0.542 38.464 38.000 -0.130 0.000 1.414 132 I HN 0.640 nan 8.210 nan 0.000 0.566 133 Y N 3.859 124.076 120.300 -0.140 0.000 2.512 133 Y HA 0.748 5.298 4.550 -0.000 0.000 0.348 133 Y C -0.755 175.051 175.900 -0.156 0.000 0.990 133 Y CA -1.248 56.640 58.100 -0.352 0.000 1.033 133 Y CB 1.223 39.386 38.460 -0.495 0.000 1.259 133 Y HN 0.702 nan 8.280 nan 0.000 0.461 134 H N 0.015 119.146 119.070 0.102 0.000 3.037 134 H HA 0.457 5.013 4.556 -0.000 0.000 0.336 134 H C -1.391 174.165 175.328 0.380 0.000 1.323 134 H CA -1.627 54.632 56.048 0.352 0.000 1.159 134 H CB 0.614 30.523 29.762 0.244 0.000 1.882 134 H HN 1.148 nan 8.280 nan 0.000 0.535 135 C N 1.685 121.400 119.300 0.692 0.000 2.662 135 C HA 0.686 5.146 4.460 -0.000 0.000 0.420 135 C C 1.262 176.488 174.990 0.394 0.000 1.314 135 C CA 0.558 59.849 59.018 0.456 0.000 1.963 135 C CB -1.296 26.657 27.740 0.355 0.000 2.686 135 C HN 0.958 nan 8.230 nan 0.000 0.609 136 A N 5.334 128.261 122.820 0.178 0.000 2.643 136 A HA 0.490 4.810 4.320 -0.000 0.000 0.295 136 A C -0.090 177.504 177.584 0.017 0.000 1.065 136 A CA -0.126 51.999 52.037 0.146 0.000 0.986 136 A CB -0.053 19.013 19.000 0.109 0.000 1.212 136 A HN 0.784 nan 8.150 nan 0.000 0.516 137 V N 1.303 121.116 119.914 -0.168 0.000 2.546 137 V HA 0.493 4.613 4.120 -0.000 0.000 0.284 137 V C 1.001 176.992 176.094 -0.172 0.000 1.050 137 V CA -0.159 61.999 62.300 -0.236 0.000 0.981 137 V CB 1.185 32.680 31.823 -0.546 0.000 0.990 137 V HN 0.627 nan 8.190 nan 0.000 0.474 138 A N 7.837 130.666 122.820 0.014 0.000 2.488 138 A HA 0.513 4.833 4.320 -0.000 0.000 0.249 138 A C -1.862 175.838 177.584 0.193 0.000 1.083 138 A CA -0.916 51.178 52.037 0.095 0.000 0.768 138 A CB -0.206 18.835 19.000 0.068 0.000 1.017 138 A HN 0.704 nan 8.150 nan 0.000 0.496 139 P HA 0.206 nan 4.420 nan 0.000 0.287 139 P C 0.934 178.387 177.300 0.255 0.000 1.294 139 P CA -0.358 62.860 63.100 0.197 0.000 0.776 139 P CB 1.207 33.000 31.700 0.155 0.000 0.889 140 V N 4.264 124.277 119.914 0.164 0.000 2.282 140 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 140 V C 2.754 178.933 176.094 0.141 0.000 1.057 140 V CA 2.785 65.181 62.300 0.160 0.000 1.032 140 V CB -1.695 30.197 31.823 0.115 0.000 0.645 140 V HN 0.753 nan 8.190 nan 0.000 0.447 141 G N -1.171 107.677 108.800 0.080 0.000 2.442 141 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 141 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 141 G C 1.637 176.525 174.900 -0.020 0.000 1.141 141 G CA 1.267 46.384 45.100 0.028 0.000 0.763 141 G HN 0.479 nan 8.290 nan 0.000 0.554 142 M N -0.603 118.968 119.600 -0.049 0.000 2.132 142 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 142 M C 2.382 178.493 176.300 -0.316 0.000 1.065 142 M CA 1.228 56.294 55.300 -0.390 0.000 1.122 142 M CB -0.246 32.138 32.600 -0.360 0.000 1.365 142 M HN 0.287 nan 8.290 nan 0.000 0.411 143 H N -0.226 118.872 119.070 0.047 0.000 2.421 143 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 143 H C 1.946 177.359 175.328 0.143 0.000 1.087 143 H CA 1.693 57.906 56.048 0.276 0.000 1.330 143 H CB 0.057 30.037 29.762 0.363 0.000 1.388 143 H HN 0.370 nan 8.280 nan 0.000 0.526 144 I N 0.876 121.561 120.570 0.193 0.000 2.233 144 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 144 I C 2.774 178.958 176.117 0.112 0.000 1.093 144 I CA 1.054 62.467 61.300 0.188 0.000 1.380 144 I CB -0.756 37.279 38.000 0.058 0.000 1.067 144 I HN 0.101 nan 8.210 nan 0.000 0.413 145 A N 0.346 123.142 122.820 -0.040 0.000 2.024 145 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 145 A C 1.964 179.461 177.584 -0.145 0.000 1.164 145 A CA 1.747 53.725 52.037 -0.098 0.000 0.643 145 A CB -0.747 18.280 19.000 0.045 0.000 0.806 145 A HN 0.456 nan 8.150 nan 0.000 0.451 146 N N -1.024 117.562 118.700 -0.191 0.000 2.515 146 N HA 0.110 4.850 4.740 -0.000 0.000 0.185 146 N C 1.090 176.708 175.510 0.180 0.000 1.109 146 N CA 1.154 54.142 53.050 -0.104 0.000 0.903 146 N CB 0.407 38.435 38.487 -0.764 0.000 0.969 146 N HN 0.675 nan 8.380 nan 0.000 0.450 147 G N -0.053 108.789 108.800 0.071 0.000 2.183 147 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.168 147 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.168 147 G C 0.062 174.682 174.900 -0.467 0.000 1.008 147 G CA -0.436 44.584 45.100 -0.133 0.000 0.677 147 G HN 0.183 nan 8.290 nan 0.000 0.498 148 M N 1.377 120.864 119.600 -0.189 0.000 3.237 148 M HA 0.489 4.968 4.480 -0.000 0.000 0.266 148 M C -0.075 176.425 176.300 0.334 0.000 1.456 148 M CA 0.028 55.248 55.300 -0.132 0.000 1.593 148 M CB -0.805 31.716 32.600 -0.132 0.000 1.129 148 M HN 0.436 nan 8.290 nan 0.000 0.547 149 Y N -1.365 119.206 120.300 0.453 0.000 2.656 149 Y HA 0.916 5.466 4.550 -0.000 0.000 0.334 149 Y C -0.412 175.444 175.900 -0.074 0.000 1.179 149 Y CA -1.435 56.807 58.100 0.238 0.000 1.050 149 Y CB 0.814 39.335 38.460 0.102 0.000 1.308 149 Y HN 0.352 nan 8.280 nan 0.000 0.456 150 G N 0.498 109.004 108.800 -0.490 0.000 2.561 150 G HA2 0.619 4.579 3.960 -0.000 0.000 0.310 150 G HA3 0.619 4.579 3.960 -0.000 0.000 0.310 150 G C -2.487 172.041 174.900 -0.621 0.000 1.292 150 G CA -1.170 43.559 45.100 -0.618 0.000 0.811 150 G HN 0.738 nan 8.290 nan 0.000 0.482 151 L N 0.303 121.467 121.223 -0.098 0.000 2.381 151 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 151 L C -0.973 176.027 176.870 0.217 0.000 0.997 151 L CA -0.880 54.017 54.840 0.093 0.000 0.818 151 L CB 2.464 44.622 42.059 0.164 0.000 1.310 151 L HN 0.575 nan 8.230 nan 0.000 0.416 152 I N 3.456 124.206 120.570 0.300 0.000 2.447 152 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 152 I C -1.375 174.833 176.117 0.152 0.000 1.023 152 I CA -0.794 60.652 61.300 0.243 0.000 1.083 152 I CB 1.757 39.983 38.000 0.377 0.000 1.245 152 I HN 0.475 nan 8.210 nan 0.000 0.434 153 L N 8.921 130.130 121.223 -0.023 0.000 2.276 153 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 153 L C -1.118 175.751 176.870 -0.002 0.000 1.061 153 L CA -0.042 54.758 54.840 -0.066 0.000 0.807 153 L CB 1.475 43.358 42.059 -0.294 0.000 1.177 153 L HN 0.422 nan 8.230 nan 0.000 0.429 154 V N 5.605 125.570 119.914 0.085 0.000 2.293 154 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 154 V C 0.223 176.338 176.094 0.035 0.000 1.021 154 V CA -0.726 61.624 62.300 0.083 0.000 0.815 154 V CB 0.687 32.633 31.823 0.204 0.000 1.025 154 V HN 0.786 nan 8.190 nan 0.000 0.448 155 E N 5.542 125.729 120.200 -0.022 0.000 2.404 155 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 155 E C -2.369 174.225 176.600 -0.009 0.000 1.074 155 E CA -1.423 54.959 56.400 -0.029 0.000 0.917 155 E CB 0.609 30.277 29.700 -0.053 0.000 0.965 155 E HN 0.426 nan 8.360 nan 0.000 0.433 156 P HA 0.020 nan 4.420 nan 0.000 0.274 156 P C 0.380 177.677 177.300 -0.005 0.000 1.231 156 P CA -0.367 62.741 63.100 0.014 0.000 0.790 156 P CB 0.679 32.399 31.700 0.032 0.000 0.951 157 K N 1.736 122.133 120.400 -0.005 0.000 2.089 157 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 157 K C 1.255 177.844 176.600 -0.017 0.000 1.048 157 K CA 2.031 58.306 56.287 -0.018 0.000 0.926 157 K CB -0.483 32.012 32.500 -0.008 0.000 0.714 157 K HN 0.550 nan 8.250 nan 0.000 0.448 158 E N -0.319 119.880 120.200 -0.002 0.000 2.427 158 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 158 E C 1.018 177.617 176.600 -0.003 0.000 1.028 158 E CA 0.509 56.910 56.400 0.001 0.000 0.864 158 E CB -0.066 29.642 29.700 0.013 0.000 0.813 158 E HN 0.414 nan 8.360 nan 0.000 0.514 159 G N -0.265 108.530 108.800 -0.008 0.000 2.660 159 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.247 159 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.247 159 G C -0.881 174.023 174.900 0.006 0.000 1.328 159 G CA -0.547 44.546 45.100 -0.013 0.000 0.884 159 G HN 0.107 nan 8.290 nan 0.000 0.531 160 L N 0.331 121.556 121.223 0.004 0.000 2.323 160 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 160 L C -1.968 174.914 176.870 0.020 0.000 1.012 160 L CA -2.009 52.844 54.840 0.022 0.000 0.820 160 L CB 2.123 44.187 42.059 0.009 0.000 1.334 160 L HN 0.468 nan 8.230 nan 0.000 0.427 161 P HA 0.079 nan 4.420 nan 0.000 0.268 161 P C -1.046 176.255 177.300 0.002 0.000 1.205 161 P CA -0.308 62.804 63.100 0.020 0.000 0.771 161 P CB 0.295 32.014 31.700 0.031 0.000 0.858 162 K N 1.580 121.976 120.400 -0.006 0.000 2.382 162 K HA 0.285 4.605 4.320 -0.000 0.000 0.275 162 K C -0.132 176.451 176.600 -0.029 0.000 1.009 162 K CA -0.078 56.198 56.287 -0.018 0.000 0.970 162 K CB 0.508 32.998 32.500 -0.017 0.000 0.934 162 K HN 0.179 nan 8.250 nan 0.000 0.479 163 V N 1.992 121.878 119.914 -0.046 0.000 3.007 163 V HA 0.043 4.163 4.120 -0.000 0.000 0.311 163 V C 0.550 176.595 176.094 -0.082 0.000 1.120 163 V CA -0.670 61.588 62.300 -0.071 0.000 0.980 163 V CB 2.212 33.972 31.823 -0.104 0.000 1.033 163 V HN 0.704 nan 8.190 nan 0.000 0.429 164 D N 1.191 121.539 120.400 -0.087 0.000 2.149 164 D HA 0.032 4.672 4.640 -0.000 0.000 0.201 164 D C 0.406 176.627 176.300 -0.130 0.000 0.972 164 D CA 1.280 55.231 54.000 -0.082 0.000 0.835 164 D CB 0.363 41.130 40.800 -0.054 0.000 0.966 164 D HN 0.342 nan 8.370 nan 0.000 0.476 165 K N 0.729 121.007 120.400 -0.203 0.000 2.427 165 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 165 K C -0.757 175.510 176.600 -0.554 0.000 0.931 165 K CA -0.387 55.669 56.287 -0.384 0.000 0.793 165 K CB 2.813 35.103 32.500 -0.350 0.000 1.211 165 K HN -0.106 nan 8.250 nan 0.000 0.426 166 E N 2.135 121.921 120.200 -0.690 0.000 2.234 166 E HA 0.436 4.786 4.350 -0.000 0.000 0.266 166 E C -1.304 174.932 176.600 -0.606 0.000 0.877 166 E CA -0.580 55.540 56.400 -0.466 0.000 0.758 166 E CB 1.601 31.259 29.700 -0.069 0.000 1.170 166 E HN 0.287 nan 8.360 nan 0.000 0.415 167 F N 1.510 121.541 119.950 0.135 0.000 2.563 167 F HA 0.324 4.851 4.527 -0.000 0.000 0.316 167 F C -0.769 175.204 175.800 0.288 0.000 1.076 167 F CA -1.187 56.914 58.000 0.168 0.000 0.921 167 F CB 1.378 40.434 39.000 0.094 0.000 1.209 167 F HN 0.410 nan 8.300 nan 0.000 0.462 168 Y N 4.062 124.546 120.300 0.307 0.000 2.417 168 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 168 Y C -1.455 174.544 175.900 0.165 0.000 0.961 168 Y CA -2.023 56.201 58.100 0.207 0.000 1.215 168 Y CB 0.362 38.907 38.460 0.142 0.000 1.120 168 Y HN 0.446 nan 8.280 nan 0.000 0.499 169 I N 6.460 127.124 120.570 0.156 0.000 2.466 169 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 169 I C -1.109 174.996 176.117 -0.020 0.000 1.026 169 I CA -0.691 60.593 61.300 -0.026 0.000 1.078 169 I CB 2.145 40.080 38.000 -0.108 0.000 1.249 169 I HN 0.293 nan 8.210 nan 0.000 0.429 170 V N 5.815 125.737 119.914 0.013 0.000 2.447 170 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 170 V C -0.171 176.054 176.094 0.219 0.000 1.021 170 V CA -0.699 61.651 62.300 0.084 0.000 0.850 170 V CB 1.499 33.358 31.823 0.060 0.000 1.005 170 V HN 0.752 nan 8.190 nan 0.000 0.426 171 Q N 2.416 122.351 119.800 0.224 0.000 2.340 171 Q HA 0.662 5.002 4.340 -0.000 0.000 0.249 171 Q C 0.057 176.057 176.000 -0.000 0.000 0.957 171 Q CA 0.022 55.926 55.803 0.169 0.000 0.882 171 Q CB 1.648 30.487 28.738 0.169 0.000 1.235 171 Q HN 0.945 nan 8.270 nan 0.000 0.439 172 G N 2.336 111.150 108.800 0.022 0.000 2.733 172 G HA2 0.315 4.275 3.960 -0.000 0.000 0.297 172 G HA3 0.315 4.275 3.960 -0.000 0.000 0.297 172 G C -1.849 173.033 174.900 -0.030 0.000 1.422 172 G CA -0.728 44.345 45.100 -0.045 0.000 0.942 172 G HN 0.743 nan 8.290 nan 0.000 0.510 173 D N 0.259 120.546 120.400 -0.187 0.000 2.217 173 D HA 0.587 5.227 4.640 -0.000 0.000 0.243 173 D C -1.103 174.946 176.300 -0.417 0.000 1.054 173 D CA -0.368 53.523 54.000 -0.182 0.000 0.838 173 D CB 2.143 42.858 40.800 -0.141 0.000 1.162 173 D HN 0.127 nan 8.370 nan 0.000 0.472 174 F N 0.629 120.376 119.950 -0.340 0.000 2.532 174 F HA 0.353 4.879 4.527 -0.000 0.000 0.321 174 F C -0.645 174.834 175.800 -0.534 0.000 1.089 174 F CA -1.063 56.756 58.000 -0.302 0.000 0.926 174 F CB 1.761 40.556 39.000 -0.342 0.000 1.168 174 F HN 0.195 nan 8.300 nan 0.000 0.459 175 Y N 0.852 121.273 120.300 0.202 0.000 2.345 175 Y HA 0.464 5.014 4.550 -0.000 0.000 0.331 175 Y C 0.072 176.040 175.900 0.113 0.000 0.959 175 Y CA -0.921 57.229 58.100 0.083 0.000 1.204 175 Y CB 1.636 40.043 38.460 -0.088 0.000 1.135 175 Y HN 0.406 nan 8.280 nan 0.000 0.477 176 T N 3.162 117.833 114.554 0.194 0.000 2.823 176 T HA 0.187 4.537 4.350 -0.000 0.000 0.279 176 T C 1.140 175.901 174.700 0.101 0.000 0.998 176 T CA -0.931 61.293 62.100 0.207 0.000 0.994 176 T CB 1.626 70.661 68.868 0.277 0.000 0.960 176 T HN 0.716 nan 8.240 nan 0.000 0.448 177 K N 2.410 122.854 120.400 0.073 0.000 2.009 177 K HA -0.033 4.287 4.320 -0.000 0.000 0.210 177 K C 1.165 177.783 176.600 0.031 0.000 1.049 177 K CA 1.124 57.426 56.287 0.024 0.000 0.929 177 K CB -0.449 32.061 32.500 0.016 0.000 0.714 177 K HN 0.703 nan 8.250 nan 0.000 0.440 178 G N 1.403 110.235 108.800 0.054 0.000 2.572 178 G HA2 0.116 4.075 3.960 -0.000 0.000 0.261 178 G HA3 0.116 4.075 3.960 -0.000 0.000 0.261 178 G C -0.872 174.049 174.900 0.036 0.000 1.197 178 G CA -0.625 44.500 45.100 0.043 0.000 0.870 178 G HN 0.383 nan 8.290 nan 0.000 0.548 179 K N 0.535 120.938 120.400 0.005 0.000 2.102 179 K HA 0.319 4.639 4.320 -0.000 0.000 0.244 179 K C 0.151 176.711 176.600 -0.067 0.000 1.021 179 K CA -0.854 55.409 56.287 -0.040 0.000 0.913 179 K CB 0.800 33.270 32.500 -0.049 0.000 1.062 179 K HN 0.221 nan 8.250 nan 0.000 0.485 180 K N 0.431 120.702 120.400 -0.215 0.000 2.504 180 K HA -0.126 4.194 4.320 -0.000 0.000 0.278 180 K C 0.756 177.280 176.600 -0.126 0.000 1.025 180 K CA 1.833 57.880 56.287 -0.401 0.000 1.093 180 K CB -0.240 31.927 32.500 -0.554 0.000 0.873 180 K HN 0.992 nan 8.250 nan 0.000 0.483 181 G N 2.366 111.182 108.800 0.027 0.000 2.284 181 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 181 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 181 G C 0.147 175.090 174.900 0.073 0.000 1.009 181 G CA 0.092 45.228 45.100 0.060 0.000 0.625 181 G HN 0.926 nan 8.290 nan 0.000 0.501 182 A N 1.620 124.482 122.820 0.070 0.000 2.548 182 A HA 0.506 4.826 4.320 -0.000 0.000 0.247 182 A C 0.855 178.484 177.584 0.075 0.000 1.067 182 A CA 0.617 52.691 52.037 0.061 0.000 0.757 182 A CB 0.186 19.220 19.000 0.057 0.000 0.996 182 A HN 0.448 nan 8.150 nan 0.000 0.504 183 Q N 0.947 120.779 119.800 0.053 0.000 2.443 183 Q HA 0.494 4.834 4.340 -0.000 0.000 0.232 183 Q C 0.886 176.911 176.000 0.043 0.000 1.026 183 Q CA 1.059 56.891 55.803 0.047 0.000 0.924 183 Q CB 0.676 29.434 28.738 0.033 0.000 1.256 183 Q HN 1.846 nan 8.270 nan 0.000 0.519 184 G N -0.293 108.529 108.800 0.036 0.000 2.698 184 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 184 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 184 G C -1.165 173.754 174.900 0.032 0.000 1.345 184 G CA -0.407 44.711 45.100 0.030 0.000 0.871 184 G HN 0.531 nan 8.290 nan 0.000 0.540 185 L N 0.728 121.964 121.223 0.021 0.000 2.433 185 L HA 0.512 4.852 4.340 -0.000 0.000 0.275 185 L C 0.332 177.210 176.870 0.014 0.000 1.128 185 L CA -0.149 54.696 54.840 0.008 0.000 0.875 185 L CB 0.713 42.765 42.059 -0.010 0.000 1.171 185 L HN 0.532 nan 8.230 nan 0.000 0.463 186 Q N 7.040 126.864 119.800 0.040 0.000 2.340 186 Q HA 0.457 4.797 4.340 -0.000 0.000 0.259 186 Q C -2.261 173.765 176.000 0.044 0.000 0.964 186 Q CA -1.958 53.893 55.803 0.081 0.000 0.900 186 Q CB 1.270 30.106 28.738 0.163 0.000 1.228 186 Q HN 0.501 nan 8.270 nan 0.000 0.449 187 P HA 0.080 nan 4.420 nan 0.000 0.274 187 P C -0.424 176.932 177.300 0.095 0.000 1.231 187 P CA -0.497 62.594 63.100 -0.015 0.000 0.790 187 P CB 0.372 32.072 31.700 0.000 0.000 0.951 188 F N 2.121 122.023 119.950 -0.080 0.000 2.572 188 F HA 0.107 4.634 4.527 -0.000 0.000 0.370 188 F C 0.440 176.271 175.800 0.053 0.000 1.103 188 F CA 0.154 58.182 58.000 0.047 0.000 1.286 188 F CB 0.114 39.060 39.000 -0.091 0.000 1.105 188 F HN 0.177 nan 8.300 nan 0.000 0.583 189 D N 6.833 126.820 120.400 -0.688 0.000 2.460 189 D HA 0.077 4.716 4.640 -0.000 0.000 0.232 189 D C 0.832 176.595 176.300 -0.895 0.000 1.079 189 D CA -0.353 53.318 54.000 -0.550 0.000 0.864 189 D CB 1.247 41.923 40.800 -0.207 0.000 1.048 189 D HN 0.793 nan 8.370 nan 0.000 0.523 190 M N 3.407 122.577 119.600 -0.716 0.000 2.108 190 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 190 M C 0.918 177.048 176.300 -0.283 0.000 1.066 190 M CA 1.719 56.754 55.300 -0.441 0.000 1.107 190 M CB -0.080 32.469 32.600 -0.085 0.000 1.356 190 M HN 0.234 nan 8.290 nan 0.000 0.406 191 D N 0.030 120.309 120.400 -0.202 0.000 2.117 191 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 191 D C 1.938 178.163 176.300 -0.125 0.000 0.987 191 D CA 1.353 55.277 54.000 -0.127 0.000 0.829 191 D CB -0.274 40.477 40.800 -0.081 0.000 0.961 191 D HN 0.477 nan 8.370 nan 0.000 0.460 192 K N 0.689 121.016 120.400 -0.122 0.000 2.097 192 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 192 K C 2.155 178.694 176.600 -0.102 0.000 1.050 192 K CA 0.917 57.204 56.287 0.000 0.000 0.938 192 K CB -0.004 32.579 32.500 0.139 0.000 0.718 192 K HN 0.006 nan 8.250 nan 0.000 0.442 193 A N 1.154 123.662 122.820 -0.520 0.000 1.877 193 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 193 A C 2.375 179.665 177.584 -0.491 0.000 1.186 193 A CA 1.477 52.846 52.037 -1.114 0.000 0.620 193 A CB -0.720 17.809 19.000 -0.785 0.000 0.822 193 A HN 0.068 nan 8.150 nan 0.000 0.443 194 V N -0.344 119.415 119.914 -0.259 0.000 2.427 194 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 194 V C 2.824 178.865 176.094 -0.088 0.000 1.051 194 V CA 1.797 64.018 62.300 -0.133 0.000 1.048 194 V CB -0.935 30.838 31.823 -0.084 0.000 0.666 194 V HN 0.604 nan 8.190 nan 0.000 0.456 195 A N -1.316 121.459 122.820 -0.075 0.000 2.208 195 A HA 0.016 4.336 4.320 -0.000 0.000 0.209 195 A C 0.988 178.581 177.584 0.015 0.000 1.161 195 A CA 0.500 52.523 52.037 -0.023 0.000 0.782 195 A CB -0.334 18.659 19.000 -0.011 0.000 0.816 195 A HN 0.643 nan 8.150 nan 0.000 0.477 196 E N -0.616 119.598 120.200 0.023 0.000 2.416 196 E HA -0.161 4.189 4.350 -0.000 0.000 0.249 196 E C -0.899 175.826 176.600 0.208 0.000 1.124 196 E CA 0.544 57.025 56.400 0.135 0.000 0.732 196 E CB -1.423 28.320 29.700 0.072 0.000 1.286 196 E HN 0.744 nan 8.360 nan 0.000 0.394 197 Q N 0.052 120.025 119.800 0.288 0.000 2.788 197 Q HA 0.241 4.581 4.340 -0.000 0.000 0.261 197 Q C -2.319 173.761 176.000 0.132 0.000 1.029 197 Q CA -1.470 54.427 55.803 0.156 0.000 0.848 197 Q CB 1.673 30.458 28.738 0.079 0.000 1.185 197 Q HN 0.182 nan 8.270 nan 0.000 0.482 198 P HA 0.109 nan 4.420 nan 0.000 0.274 198 P C 0.249 177.387 177.300 -0.271 0.000 1.237 198 P CA -0.112 62.644 63.100 -0.574 0.000 0.793 198 P CB 1.591 32.829 31.700 -0.770 0.000 0.977 199 E N 0.080 120.128 120.200 -0.254 0.000 2.251 199 E HA 0.063 4.412 4.350 -0.000 0.000 0.194 199 E C -0.092 176.238 176.600 -0.451 0.000 0.964 199 E CA 0.926 57.158 56.400 -0.279 0.000 0.868 199 E CB 0.013 29.589 29.700 -0.206 0.000 0.828 199 E HN 0.521 nan 8.360 nan 0.000 0.481 200 Y N -0.548 119.658 120.300 -0.156 0.000 2.425 200 Y HA 0.433 4.983 4.550 -0.000 0.000 0.344 200 Y C -0.327 175.520 175.900 -0.088 0.000 0.969 200 Y CA -0.976 57.054 58.100 -0.116 0.000 1.052 200 Y CB 2.195 40.571 38.460 -0.141 0.000 1.215 200 Y HN -0.401 nan 8.280 nan 0.000 0.451 201 V N 4.377 124.318 119.914 0.046 0.000 2.524 201 V HA 0.696 4.816 4.120 -0.000 0.000 0.297 201 V C -0.734 175.301 176.094 -0.098 0.000 1.035 201 V CA -0.764 61.519 62.300 -0.029 0.000 0.867 201 V CB 1.396 33.159 31.823 -0.099 0.000 1.004 201 V HN 0.639 nan 8.190 nan 0.000 0.426 202 V N 1.044 120.910 119.914 -0.080 0.000 3.160 202 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 202 V C -1.391 174.569 176.094 -0.223 0.000 1.181 202 V CA -0.975 61.222 62.300 -0.171 0.000 1.047 202 V CB 2.530 34.330 31.823 -0.038 0.000 1.068 202 V HN 0.431 nan 8.190 nan 0.000 0.441 203 F N 1.259 121.263 119.950 0.090 0.000 2.411 203 F HA 0.583 5.110 4.527 -0.000 0.000 0.352 203 F C 0.886 176.721 175.800 0.059 0.000 1.123 203 F CA -0.617 57.433 58.000 0.084 0.000 1.044 203 F CB 0.657 39.709 39.000 0.088 0.000 1.135 203 F HN 0.845 nan 8.300 nan 0.000 0.461 204 N N 2.054 120.894 118.700 0.234 0.000 2.746 204 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 204 N C 1.049 176.569 175.510 0.016 0.000 1.055 204 N CA 0.159 53.277 53.050 0.112 0.000 0.699 204 N CB -0.931 37.608 38.487 0.087 0.000 0.919 204 N HN 1.165 nan 8.380 nan 0.000 0.548 205 G N -0.496 108.287 108.800 -0.028 0.000 2.284 205 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.268 205 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.268 205 G C -0.064 174.275 174.900 -0.935 0.000 0.980 205 G CA 1.405 46.242 45.100 -0.439 0.000 0.631 205 G HN 0.778 nan 8.290 nan 0.000 0.548 206 H N -1.591 117.390 119.070 -0.149 0.000 3.016 206 H HA 0.462 5.018 4.556 -0.000 0.000 0.362 206 H C -0.515 174.755 175.328 -0.097 0.000 1.233 206 H CA -0.602 55.340 56.048 -0.176 0.000 1.124 206 H CB 1.567 31.235 29.762 -0.155 0.000 1.850 206 H HN 0.104 nan 8.280 nan 0.000 0.549 207 V N 1.265 121.195 119.914 0.027 0.000 2.529 207 V HA 0.204 4.323 4.120 -0.000 0.000 0.292 207 V C 1.363 177.490 176.094 0.056 0.000 1.028 207 V CA 1.515 63.842 62.300 0.045 0.000 1.074 207 V CB 0.555 32.420 31.823 0.071 0.000 0.958 207 V HN 1.197 nan 8.190 nan 0.000 0.481 208 G N 4.215 113.050 108.800 0.059 0.000 2.162 208 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 208 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 208 G C 1.013 175.945 174.900 0.053 0.000 0.976 208 G CA 0.472 45.601 45.100 0.050 0.000 0.655 208 G HN 1.349 nan 8.290 nan 0.000 0.533 209 A N -0.553 122.319 122.820 0.086 0.000 2.024 209 A HA 0.300 4.620 4.320 -0.000 0.000 0.220 209 A C 1.945 179.572 177.584 0.072 0.000 1.164 209 A CA 1.750 53.840 52.037 0.088 0.000 0.643 209 A CB -0.148 18.954 19.000 0.171 0.000 0.806 209 A HN 1.010 nan 8.150 nan 0.000 0.451 210 L N -0.769 120.505 121.223 0.085 0.000 3.168 210 L HA 0.227 4.567 4.340 -0.000 0.000 0.277 210 L C -0.253 176.638 176.870 0.035 0.000 1.245 210 L CA -0.277 54.596 54.840 0.055 0.000 1.035 210 L CB 0.581 42.676 42.059 0.060 0.000 1.399 210 L HN 0.108 nan 8.230 nan 0.000 0.580 211 T N -1.192 113.384 114.554 0.037 0.000 2.864 211 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 211 T C 0.551 175.262 174.700 0.018 0.000 1.082 211 T CA 0.320 62.436 62.100 0.026 0.000 1.009 211 T CB 2.350 71.238 68.868 0.034 0.000 1.234 211 T HN 0.368 nan 8.240 nan 0.000 0.526 212 G N 1.516 110.325 108.800 0.015 0.000 2.591 212 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 212 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 212 G C 0.509 175.415 174.900 0.010 0.000 1.195 212 G CA 0.693 45.800 45.100 0.011 0.000 0.989 212 G HN 0.733 nan 8.290 nan 0.000 0.551 213 D N 1.725 122.130 120.400 0.008 0.000 2.350 213 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 213 D C 1.705 178.011 176.300 0.010 0.000 0.968 213 D CA 0.992 54.997 54.000 0.008 0.000 0.894 213 D CB -0.150 40.652 40.800 0.003 0.000 0.909 213 D HN 0.369 nan 8.370 nan 0.000 0.520 214 N N 0.400 119.106 118.700 0.010 0.000 2.214 214 N HA 0.128 4.868 4.740 -0.000 0.000 0.214 214 N C 0.332 175.849 175.510 0.012 0.000 1.132 214 N CA -0.107 52.951 53.050 0.014 0.000 0.856 214 N CB 0.694 39.188 38.487 0.011 0.000 1.020 214 N HN 0.002 nan 8.380 nan 0.000 0.509 215 A N 0.926 123.750 122.820 0.007 0.000 2.507 215 A HA 0.234 4.554 4.320 -0.000 0.000 0.235 215 A C 0.625 178.191 177.584 -0.030 0.000 1.070 215 A CA -0.062 51.969 52.037 -0.011 0.000 0.768 215 A CB 0.174 19.174 19.000 -0.001 0.000 1.011 215 A HN 0.258 nan 8.150 nan 0.000 0.502 216 L N 1.257 122.412 121.223 -0.114 0.000 2.436 216 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 216 L C 0.326 177.150 176.870 -0.077 0.000 1.168 216 L CA -0.303 54.404 54.840 -0.222 0.000 0.815 216 L CB 0.319 41.918 42.059 -0.767 0.000 1.109 216 L HN 0.578 nan 8.230 nan 0.000 0.462 217 K N 1.576 122.022 120.400 0.076 0.000 2.375 217 K HA 0.886 5.206 4.320 -0.000 0.000 0.249 217 K C -0.998 175.758 176.600 0.261 0.000 0.942 217 K CA -0.611 55.764 56.287 0.146 0.000 0.806 217 K CB 2.395 34.971 32.500 0.128 0.000 1.227 217 K HN 0.726 nan 8.250 nan 0.000 0.430 218 A N 0.210 123.150 122.820 0.199 0.000 2.586 218 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 218 A C -1.354 176.309 177.584 0.133 0.000 1.086 218 A CA -0.671 51.481 52.037 0.192 0.000 0.665 218 A CB 1.232 20.374 19.000 0.236 0.000 1.279 218 A HN 0.601 nan 8.150 nan 0.000 0.423 219 K N 0.161 120.622 120.400 0.102 0.000 2.259 219 K HA 0.900 5.220 4.320 -0.000 0.000 0.249 219 K C 0.230 176.877 176.600 0.079 0.000 0.942 219 K CA -0.281 56.056 56.287 0.083 0.000 0.816 219 K CB 1.370 33.907 32.500 0.062 0.000 1.155 219 K HN 2.470 nan 8.250 nan 0.000 0.428 220 A N 0.005 122.874 122.820 0.081 0.000 2.565 220 A HA 0.473 4.793 4.320 -0.000 0.000 0.237 220 A C 1.692 179.309 177.584 0.055 0.000 1.053 220 A CA 1.453 53.536 52.037 0.076 0.000 0.755 220 A CB -0.920 18.126 19.000 0.076 0.000 0.980 220 A HN 2.539 nan 8.150 nan 0.000 0.506 221 G N 1.299 110.129 108.800 0.050 0.000 2.234 221 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 221 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 221 G C 0.123 175.039 174.900 0.027 0.000 0.997 221 G CA 0.381 45.503 45.100 0.037 0.000 0.623 221 G HN 0.882 nan 8.290 nan 0.000 0.514 222 E N 1.566 121.783 120.200 0.028 0.000 2.373 222 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 222 E C 0.818 177.411 176.600 -0.013 0.000 1.032 222 E CA 0.549 56.954 56.400 0.009 0.000 0.889 222 E CB 0.533 30.243 29.700 0.016 0.000 0.984 222 E HN 0.519 nan 8.360 nan 0.000 0.425 223 T N 1.285 115.814 114.554 -0.042 0.000 2.856 223 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 223 T C -0.135 174.470 174.700 -0.158 0.000 0.980 223 T CA -0.446 61.606 62.100 -0.079 0.000 1.091 223 T CB 0.534 69.364 68.868 -0.063 0.000 0.936 223 T HN 0.132 nan 8.240 nan 0.000 0.503 224 V N 3.509 123.248 119.914 -0.292 0.000 2.735 224 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 224 V C -0.067 175.733 176.094 -0.490 0.000 1.061 224 V CA -1.041 61.002 62.300 -0.429 0.000 0.913 224 V CB 1.881 33.325 31.823 -0.632 0.000 1.005 224 V HN 0.982 nan 8.190 nan 0.000 0.428 225 R N 4.071 124.342 120.500 -0.382 0.000 2.532 225 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 225 R C -1.532 174.554 176.300 -0.356 0.000 0.984 225 R CA -0.600 55.267 56.100 -0.387 0.000 0.884 225 R CB 1.846 31.905 30.300 -0.401 0.000 1.182 225 R HN 0.747 nan 8.270 nan 0.000 0.442 226 M N 4.268 123.682 119.600 -0.310 0.000 2.243 226 M HA 0.336 4.816 4.480 -0.000 0.000 0.324 226 M C -1.312 174.789 176.300 -0.332 0.000 1.031 226 M CA -0.756 54.455 55.300 -0.148 0.000 0.949 226 M CB 1.919 34.551 32.600 0.053 0.000 1.615 226 M HN 0.435 nan 8.290 nan 0.000 0.430 227 Y N 2.481 122.769 120.300 -0.019 0.000 2.518 227 Y HA 0.387 4.937 4.550 -0.000 0.000 0.344 227 Y C -0.132 175.746 175.900 -0.037 0.000 0.982 227 Y CA -0.720 57.353 58.100 -0.046 0.000 1.234 227 Y CB 0.468 38.917 38.460 -0.018 0.000 1.114 227 Y HN 0.305 nan 8.280 nan 0.000 0.515 228 V N 3.743 123.612 119.914 -0.076 0.000 2.350 228 V HA 0.620 4.740 4.120 -0.000 0.000 0.276 228 V C 0.605 176.642 176.094 -0.094 0.000 1.028 228 V CA -0.663 61.514 62.300 -0.205 0.000 0.860 228 V CB 0.903 32.367 31.823 -0.599 0.000 0.990 228 V HN 0.881 nan 8.190 nan 0.000 0.453 229 G N 2.752 111.544 108.800 -0.014 0.000 2.471 229 G HA2 0.536 4.496 3.960 -0.000 0.000 0.332 229 G HA3 0.536 4.496 3.960 -0.000 0.000 0.332 229 G C -0.769 174.117 174.900 -0.023 0.000 1.176 229 G CA -0.594 44.510 45.100 0.007 0.000 0.949 229 G HN 0.579 nan 8.290 nan 0.000 0.488 230 N N -0.246 118.424 118.700 -0.049 0.000 2.609 230 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 230 N C 0.953 176.343 175.510 -0.201 0.000 1.106 230 N CA -0.091 52.909 53.050 -0.084 0.000 0.823 230 N CB 1.396 39.871 38.487 -0.021 0.000 1.263 230 N HN 0.489 nan 8.380 nan 0.000 0.533 231 G N 1.063 109.585 108.800 -0.464 0.000 2.650 231 G HA2 0.327 4.287 3.960 -0.000 0.000 0.214 231 G HA3 0.327 4.287 3.960 -0.000 0.000 0.214 231 G C 0.910 175.489 174.900 -0.534 0.000 1.136 231 G CA 0.549 45.179 45.100 -0.784 0.000 0.789 231 G HN 1.009 nan 8.290 nan 0.000 0.536 232 G N 0.430 109.024 108.800 -0.343 0.000 2.514 232 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 232 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 232 G C -0.899 173.890 174.900 -0.185 0.000 1.150 232 G CA 0.308 45.298 45.100 -0.184 0.000 0.959 232 G HN 0.203 nan 8.290 nan 0.000 0.556 233 P HA -0.011 nan 4.420 nan 0.000 0.216 233 P C 1.398 178.688 177.300 -0.016 0.000 1.150 233 P CA 2.092 65.162 63.100 -0.050 0.000 0.837 233 P CB -0.085 31.608 31.700 -0.011 0.000 0.786 234 N N -1.603 117.124 118.700 0.045 0.000 2.460 234 N HA 0.113 4.853 4.740 -0.000 0.000 0.193 234 N C 0.678 176.217 175.510 0.048 0.000 1.080 234 N CA 0.159 53.239 53.050 0.051 0.000 0.869 234 N CB 0.000 38.540 38.487 0.087 0.000 1.201 234 N HN 0.146 nan 8.380 nan 0.000 0.457 235 L N 1.584 122.836 121.223 0.048 0.000 2.436 235 L HA 0.260 4.600 4.340 -0.000 0.000 0.265 235 L C 0.111 177.003 176.870 0.036 0.000 1.168 235 L CA -0.319 54.545 54.840 0.041 0.000 0.815 235 L CB 1.032 43.109 42.059 0.030 0.000 1.109 235 L HN -0.254 nan 8.230 nan 0.000 0.462 236 V N 1.498 121.444 119.914 0.053 0.000 2.435 236 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 236 V C 0.164 176.315 176.094 0.095 0.000 1.030 236 V CA -0.298 62.042 62.300 0.066 0.000 0.881 236 V CB 1.795 33.658 31.823 0.066 0.000 0.983 236 V HN 0.807 nan 8.190 nan 0.000 0.445 237 S N 3.092 118.867 115.700 0.125 0.000 2.499 237 S HA 0.351 4.821 4.470 -0.000 0.000 0.279 237 S C 0.286 175.029 174.600 0.239 0.000 1.219 237 S CA -0.476 57.841 58.200 0.194 0.000 1.062 237 S CB 0.961 64.316 63.200 0.258 0.000 0.978 237 S HN 0.737 nan 8.310 nan 0.000 0.489 238 S N 5.105 120.958 115.700 0.255 0.000 3.158 238 S HA 0.284 4.754 4.470 -0.000 0.000 0.215 238 S C -0.465 174.357 174.600 0.371 0.000 1.359 238 S CA -0.480 57.880 58.200 0.266 0.000 0.974 238 S CB -0.671 62.655 63.200 0.210 0.000 1.336 238 S HN 0.663 nan 8.310 nan 0.000 0.488 239 F N 3.595 123.714 119.950 0.281 0.000 2.538 239 F HA 0.345 4.872 4.527 -0.000 0.000 0.371 239 F C 0.358 176.458 175.800 0.500 0.000 1.087 239 F CA 0.302 58.514 58.000 0.352 0.000 1.250 239 F CB 0.291 39.451 39.000 0.266 0.000 1.110 239 F HN 0.565 nan 8.300 nan 0.000 0.570 240 H N 2.959 121.772 119.070 -0.428 0.000 3.046 240 H HA 0.635 5.190 4.556 -0.000 0.000 0.361 240 H C -1.951 173.077 175.328 -0.500 0.000 1.235 240 H CA -0.848 55.035 56.048 -0.275 0.000 1.146 240 H CB 1.635 31.390 29.762 -0.012 0.000 1.859 240 H HN 0.357 nan 8.280 nan 0.000 0.548 241 V N 5.287 124.556 119.914 -1.075 0.000 2.376 241 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 241 V C 0.262 175.881 176.094 -0.790 0.000 1.015 241 V CA -0.680 61.197 62.300 -0.705 0.000 0.834 241 V CB 1.055 32.561 31.823 -0.529 0.000 1.001 241 V HN 0.656 nan 8.190 nan 0.000 0.428 242 I N 4.652 125.051 120.570 -0.286 0.000 2.741 242 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 242 I C 1.482 177.590 176.117 -0.015 0.000 1.192 242 I CA 1.474 62.761 61.300 -0.023 0.000 1.426 242 I CB 0.252 38.308 38.000 0.092 0.000 1.367 242 I HN 0.952 nan 8.210 nan 0.000 0.563 243 G N 3.924 112.729 108.800 0.008 0.000 2.157 243 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.248 243 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.248 243 G C -0.119 174.822 174.900 0.068 0.000 0.979 243 G CA 0.226 45.379 45.100 0.089 0.000 0.650 243 G HN 0.635 nan 8.290 nan 0.000 0.529 244 E N -0.710 119.347 120.200 -0.238 0.000 2.433 244 E HA 0.833 5.183 4.350 -0.000 0.000 0.273 244 E C -0.682 175.593 176.600 -0.541 0.000 0.950 244 E CA -0.842 55.277 56.400 -0.468 0.000 0.796 244 E CB 1.477 30.621 29.700 -0.926 0.000 1.330 244 E HN 0.323 nan 8.360 nan 0.000 0.455 245 I N 2.002 122.297 120.570 -0.459 0.000 2.619 245 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 245 I C -0.677 175.324 176.117 -0.194 0.000 1.100 245 I CA -0.803 60.269 61.300 -0.379 0.000 1.043 245 I CB 1.595 39.501 38.000 -0.158 0.000 1.239 245 I HN 0.437 nan 8.210 nan 0.000 0.420 246 F N 4.564 124.519 119.950 0.009 0.000 2.494 246 F HA 0.075 4.602 4.527 -0.000 0.000 0.369 246 F C 1.258 177.114 175.800 0.093 0.000 1.098 246 F CA -0.495 57.573 58.000 0.113 0.000 1.154 246 F CB 0.435 39.515 39.000 0.133 0.000 1.103 246 F HN 0.549 nan 8.300 nan 0.000 0.549 247 D N 2.478 123.058 120.400 0.301 0.000 2.117 247 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 247 D C 0.491 176.868 176.300 0.128 0.000 0.982 247 D CA 1.554 55.654 54.000 0.167 0.000 0.828 247 D CB 0.234 41.117 40.800 0.137 0.000 0.967 247 D HN 0.465 nan 8.370 nan 0.000 0.464 248 K N -0.130 120.353 120.400 0.139 0.000 2.469 248 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 248 K C -1.280 175.350 176.600 0.050 0.000 0.939 248 K CA -0.660 55.654 56.287 0.045 0.000 0.812 248 K CB 3.689 36.172 32.500 -0.029 0.000 1.301 248 K HN -0.298 nan 8.250 nan 0.000 0.433 249 V N 2.827 122.734 119.914 -0.012 0.000 2.569 249 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 249 V C -1.435 174.638 176.094 -0.035 0.000 1.044 249 V CA -0.913 61.389 62.300 0.002 0.000 0.874 249 V CB 1.150 32.998 31.823 0.042 0.000 1.002 249 V HN 0.634 nan 8.190 nan 0.000 0.424 250 Y N 3.588 123.851 120.300 -0.061 0.000 2.613 250 Y HA 0.288 4.838 4.550 -0.000 0.000 0.354 250 Y C 0.689 176.566 175.900 -0.038 0.000 1.063 250 Y CA -0.361 57.712 58.100 -0.045 0.000 1.384 250 Y CB 0.806 39.231 38.460 -0.059 0.000 1.199 250 Y HN 0.454 nan 8.280 nan 0.000 0.517 251 V N 4.614 124.570 119.914 0.069 0.000 2.539 251 V HA -0.181 3.938 4.120 -0.000 0.000 0.300 251 V C 0.900 177.028 176.094 0.056 0.000 1.019 251 V CA 0.254 62.587 62.300 0.054 0.000 1.160 251 V CB -0.286 31.558 31.823 0.036 0.000 0.901 251 V HN 0.897 nan 8.190 nan 0.000 0.481 252 E N 3.213 123.441 120.200 0.046 0.000 2.805 252 E HA -0.338 4.012 4.350 -0.000 0.000 0.266 252 E C 1.306 177.914 176.600 0.013 0.000 1.092 252 E CA 0.616 57.036 56.400 0.034 0.000 0.781 252 E CB -1.402 28.321 29.700 0.039 0.000 1.379 252 E HN 1.522 nan 8.360 nan 0.000 0.433 253 G N -1.483 107.326 108.800 0.015 0.000 2.179 253 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 253 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 253 G C 0.495 175.373 174.900 -0.036 0.000 0.977 253 G CA 0.489 45.566 45.100 -0.038 0.000 0.641 253 G HN 0.717 nan 8.290 nan 0.000 0.533 254 G N -0.852 107.972 108.800 0.040 0.000 2.543 254 G HA2 0.530 4.490 3.960 -0.000 0.000 0.267 254 G HA3 0.530 4.490 3.960 -0.000 0.000 0.267 254 G C 0.883 175.874 174.900 0.152 0.000 1.406 254 G CA 0.537 45.674 45.100 0.062 0.000 1.048 254 G HN 0.359 nan 8.290 nan 0.000 0.548 255 K N -1.476 118.998 120.400 0.123 0.000 2.155 255 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 255 K C 0.873 177.512 176.600 0.066 0.000 1.052 255 K CA -0.195 56.173 56.287 0.135 0.000 0.948 255 K CB -0.269 32.284 32.500 0.087 0.000 0.728 255 K HN 0.185 nan 8.250 nan 0.000 0.448 256 L N 2.299 123.543 121.223 0.035 0.000 2.513 256 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 256 L C -0.573 176.246 176.870 -0.086 0.000 1.187 256 L CA 0.817 55.648 54.840 -0.016 0.000 0.895 256 L CB 0.330 42.393 42.059 0.006 0.000 1.147 256 L HN 0.057 nan 8.230 nan 0.000 0.483 257 I N 5.596 126.078 120.570 -0.146 0.000 2.362 257 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 257 I C 0.116 176.161 176.117 -0.121 0.000 0.994 257 I CA -0.373 60.784 61.300 -0.237 0.000 1.158 257 I CB 1.373 39.149 38.000 -0.373 0.000 1.315 257 I HN 0.679 nan 8.210 nan 0.000 0.451 258 N N 4.825 123.477 118.700 -0.080 0.000 2.485 258 N HA 0.513 5.253 4.740 -0.000 0.000 0.280 258 N C -1.125 174.381 175.510 -0.005 0.000 1.205 258 N CA -0.567 52.471 53.050 -0.019 0.000 0.959 258 N CB 1.459 39.959 38.487 0.023 0.000 1.206 258 N HN 0.557 nan 8.380 nan 0.000 0.545 259 E N 0.113 120.328 120.200 0.025 0.000 2.383 259 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 259 E C -1.374 175.265 176.600 0.064 0.000 0.918 259 E CA -0.775 55.652 56.400 0.044 0.000 0.764 259 E CB 1.716 31.427 29.700 0.019 0.000 1.252 259 E HN 0.705 nan 8.360 nan 0.000 0.449 260 N N -0.212 118.538 118.700 0.083 0.000 2.746 260 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 260 N C -1.248 174.305 175.510 0.072 0.000 1.055 260 N CA -0.039 53.050 53.050 0.065 0.000 0.699 260 N CB -0.809 37.700 38.487 0.036 0.000 0.919 260 N HN 0.045 nan 8.380 nan 0.000 0.548 261 V N 1.228 121.222 119.914 0.134 0.000 2.435 261 V HA 0.142 4.262 4.120 -0.000 0.000 0.290 261 V C 1.377 177.519 176.094 0.080 0.000 1.030 261 V CA -0.407 61.987 62.300 0.157 0.000 0.881 261 V CB 1.806 33.787 31.823 0.264 0.000 0.983 261 V HN 0.362 nan 8.190 nan 0.000 0.445 262 Q N 2.929 122.738 119.800 0.016 0.000 2.250 262 Q HA 0.116 4.456 4.340 -0.000 0.000 0.200 262 Q C 0.757 176.782 176.000 0.041 0.000 0.941 262 Q CA 0.784 56.542 55.803 -0.075 0.000 0.872 262 Q CB 0.606 29.327 28.738 -0.028 0.000 0.965 262 Q HN 0.581 nan 8.270 nan 0.000 0.480 263 S N 0.648 116.451 115.700 0.173 0.000 2.668 263 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 263 S C -0.942 173.857 174.600 0.331 0.000 1.170 263 S CA -0.582 57.795 58.200 0.295 0.000 0.994 263 S CB 1.753 65.009 63.200 0.094 0.000 1.051 263 S HN 0.333 nan 8.310 nan 0.000 0.484 264 T N 3.453 118.280 114.554 0.454 0.000 2.888 264 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 264 T C -0.023 174.834 174.700 0.262 0.000 1.017 264 T CA -0.921 61.363 62.100 0.306 0.000 1.022 264 T CB 0.791 69.806 68.868 0.245 0.000 1.013 264 T HN 0.543 nan 8.240 nan 0.000 0.465 265 I N 2.766 123.443 120.570 0.177 0.000 2.471 265 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 265 I C -0.156 176.036 176.117 0.125 0.000 1.079 265 I CA -0.532 60.858 61.300 0.149 0.000 1.398 265 I CB 0.904 38.969 38.000 0.107 0.000 1.403 265 I HN 0.476 nan 8.210 nan 0.000 0.530 266 V N 9.252 129.242 119.914 0.127 0.000 2.313 266 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 266 V C -2.139 173.997 176.094 0.070 0.000 1.017 266 V CA -1.790 60.558 62.300 0.079 0.000 0.823 266 V CB 1.334 33.193 31.823 0.060 0.000 1.010 266 V HN 0.594 nan 8.190 nan 0.000 0.443 267 P HA 0.141 nan 4.420 nan 0.000 0.269 267 P C -0.081 177.245 177.300 0.044 0.000 1.217 267 P CA 0.034 63.166 63.100 0.054 0.000 0.783 267 P CB 0.553 32.285 31.700 0.054 0.000 0.898 268 A N 2.155 124.997 122.820 0.037 0.000 2.488 268 A HA 0.437 4.757 4.320 -0.000 0.000 0.249 268 A C 1.389 178.999 177.584 0.044 0.000 1.083 268 A CA 0.499 52.546 52.037 0.017 0.000 0.768 268 A CB -1.395 17.613 19.000 0.013 0.000 1.017 268 A HN 0.879 nan 8.150 nan 0.000 0.496 269 G N 1.428 110.247 108.800 0.032 0.000 2.249 269 G HA2 0.131 4.091 3.960 -0.000 0.000 0.273 269 G HA3 0.131 4.091 3.960 -0.000 0.000 0.273 269 G C 0.689 175.723 174.900 0.224 0.000 1.036 269 G CA 0.937 46.130 45.100 0.155 0.000 0.824 269 G HN 1.971 nan 8.290 nan 0.000 0.504 270 G N -1.565 107.302 108.800 0.113 0.000 3.222 270 G HA2 1.050 5.010 3.960 -0.000 0.000 0.263 270 G HA3 1.050 5.010 3.960 -0.000 0.000 0.263 270 G C -0.224 174.708 174.900 0.053 0.000 1.312 270 G CA 0.440 45.603 45.100 0.106 0.000 0.934 270 G HN 1.869 nan 8.290 nan 0.000 0.577 271 S N -2.518 113.197 115.700 0.025 0.000 2.636 271 S HA 0.874 5.344 4.470 -0.000 0.000 0.268 271 S C -0.918 173.665 174.600 -0.028 0.000 1.159 271 S CA 0.123 58.316 58.200 -0.012 0.000 0.815 271 S CB 1.339 64.528 63.200 -0.018 0.000 1.130 271 S HN 2.430 nan 8.310 nan 0.000 0.471 272 A N 0.216 122.998 122.820 -0.063 0.000 2.612 272 A HA 0.809 5.128 4.320 -0.000 0.000 0.293 272 A C -1.663 175.850 177.584 -0.118 0.000 1.075 272 A CA -0.762 51.234 52.037 -0.069 0.000 0.680 272 A CB 1.047 20.001 19.000 -0.077 0.000 1.279 272 A HN 0.937 nan 8.150 nan 0.000 0.411 273 I N 1.653 122.170 120.570 -0.089 0.000 2.436 273 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 273 I C -0.481 175.566 176.117 -0.116 0.000 1.010 273 I CA -1.025 60.172 61.300 -0.173 0.000 1.098 273 I CB 1.994 39.825 38.000 -0.281 0.000 1.266 273 I HN 0.614 nan 8.210 nan 0.000 0.434 274 V N 2.244 122.015 119.914 -0.238 0.000 2.769 274 V HA 0.689 4.809 4.120 -0.000 0.000 0.312 274 V C -0.669 175.360 176.094 -0.109 0.000 1.061 274 V CA -0.495 61.654 62.300 -0.253 0.000 0.931 274 V CB 2.043 33.424 31.823 -0.736 0.000 1.010 274 V HN 0.752 nan 8.190 nan 0.000 0.433 275 E N 3.140 123.364 120.200 0.040 0.000 2.314 275 E HA 0.778 5.128 4.350 -0.000 0.000 0.272 275 E C -1.659 175.067 176.600 0.210 0.000 0.884 275 E CA -0.455 55.941 56.400 -0.007 0.000 0.753 275 E CB 2.827 32.527 29.700 -0.000 0.000 1.213 275 E HN 0.828 nan 8.360 nan 0.000 0.432 276 F N -0.807 119.192 119.950 0.082 0.000 2.703 276 F HA 0.482 5.009 4.527 -0.000 0.000 0.308 276 F C -1.403 174.406 175.800 0.015 0.000 1.126 276 F CA -1.244 56.797 58.000 0.068 0.000 0.959 276 F CB 1.139 40.201 39.000 0.103 0.000 1.297 276 F HN 0.145 nan 8.300 nan 0.000 0.441 277 K N 1.961 122.505 120.400 0.240 0.000 2.213 277 K HA 0.655 4.975 4.320 -0.000 0.000 0.270 277 K C -1.430 175.269 176.600 0.165 0.000 1.002 277 K CA -0.725 55.635 56.287 0.122 0.000 0.868 277 K CB 1.737 34.280 32.500 0.071 0.000 1.093 277 K HN 0.729 nan 8.250 nan 0.000 0.454 278 V N 5.918 125.901 119.914 0.115 0.000 2.222 278 V HA 0.006 4.126 4.120 -0.000 0.000 0.253 278 V C 0.119 176.235 176.094 0.037 0.000 1.210 278 V CA -0.336 61.982 62.300 0.029 0.000 1.079 278 V CB 0.165 31.996 31.823 0.013 0.000 1.265 278 V HN 0.848 nan 8.190 nan 0.000 0.494 279 D N 2.486 122.911 120.400 0.041 0.000 2.347 279 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 279 D C 0.503 176.847 176.300 0.074 0.000 0.976 279 D CA 0.591 54.623 54.000 0.054 0.000 0.884 279 D CB 0.553 41.380 40.800 0.046 0.000 0.915 279 D HN 0.450 nan 8.370 nan 0.000 0.526 280 I N 0.514 121.151 120.570 0.111 0.000 2.498 280 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 280 I C -2.479 173.771 176.117 0.222 0.000 1.032 280 I CA -2.655 58.730 61.300 0.142 0.000 1.073 280 I CB 2.599 40.679 38.000 0.134 0.000 1.251 280 I HN -0.368 nan 8.210 nan 0.000 0.426 281 P HA 0.264 nan 4.420 nan 0.000 0.268 281 P C -0.086 177.292 177.300 0.130 0.000 1.208 281 P CA 0.242 63.436 63.100 0.157 0.000 0.777 281 P CB 0.600 32.353 31.700 0.088 0.000 0.875 282 G N 0.985 109.842 108.800 0.095 0.000 2.369 282 G HA2 0.053 4.013 3.960 -0.000 0.000 0.293 282 G HA3 0.053 4.013 3.960 -0.000 0.000 0.293 282 G C -1.812 172.974 174.900 -0.190 0.000 1.301 282 G CA -0.779 44.249 45.100 -0.119 0.000 0.913 282 G HN 0.412 nan 8.290 nan 0.000 0.540 283 N N 0.255 118.750 118.700 -0.342 0.000 2.444 283 N HA 0.526 5.266 4.740 -0.000 0.000 0.262 283 N C -1.447 173.807 175.510 -0.426 0.000 0.974 283 N CA -0.110 52.801 53.050 -0.231 0.000 0.933 283 N CB 1.170 39.586 38.487 -0.119 0.000 1.137 283 N HN 0.400 nan 8.380 nan 0.000 0.498 284 Y N 0.041 120.327 120.300 -0.024 0.000 2.331 284 Y HA 0.296 4.846 4.550 -0.000 0.000 0.338 284 Y C 1.096 176.958 175.900 -0.063 0.000 0.992 284 Y CA -0.705 57.359 58.100 -0.060 0.000 1.121 284 Y CB 1.713 40.124 38.460 -0.080 0.000 1.184 284 Y HN 0.232 nan 8.280 nan 0.000 0.469 285 T N 5.294 119.867 114.554 0.032 0.000 2.779 285 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 285 T C -0.697 173.976 174.700 -0.045 0.000 0.987 285 T CA -0.844 61.259 62.100 0.005 0.000 0.966 285 T CB -0.062 68.814 68.868 0.014 0.000 0.933 285 T HN 0.568 nan 8.240 nan 0.000 0.442 286 L N 5.007 126.190 121.223 -0.066 0.000 2.371 286 L HA 0.866 5.206 4.340 -0.000 0.000 0.272 286 L C 0.119 176.998 176.870 0.015 0.000 1.124 286 L CA -1.023 53.710 54.840 -0.177 0.000 0.816 286 L CB 0.624 42.539 42.059 -0.240 0.000 1.129 286 L HN 0.550 nan 8.230 nan 0.000 0.448 287 V N -1.700 118.214 119.914 0.000 0.000 3.216 287 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 287 V C -1.399 174.858 176.094 0.272 0.000 1.286 287 V CA -0.832 61.587 62.300 0.199 0.000 1.048 287 V CB 2.191 33.980 31.823 -0.055 0.000 1.081 287 V HN 0.766 nan 8.190 nan 0.000 0.442 288 D N 0.663 121.201 120.400 0.230 0.000 2.313 288 D HA 0.258 4.898 4.640 -0.000 0.000 0.239 288 D C 0.558 176.939 176.300 0.135 0.000 1.142 288 D CA 0.056 54.197 54.000 0.234 0.000 0.847 288 D CB 0.918 41.791 40.800 0.122 0.000 1.082 288 D HN 0.792 nan 8.370 nan 0.000 0.480 289 H N 2.568 121.709 119.070 0.117 0.000 2.562 289 H HA 0.043 4.598 4.556 -0.000 0.000 0.272 289 H C -0.075 175.294 175.328 0.068 0.000 1.019 289 H CA 0.346 56.430 56.048 0.060 0.000 1.160 289 H CB 0.396 30.151 29.762 -0.012 0.000 1.334 289 H HN 0.164 nan 8.280 nan 0.000 0.611 290 S N 1.756 117.567 115.700 0.185 0.000 4.087 290 S HA 0.021 4.491 4.470 -0.000 0.000 0.213 290 S C 1.643 176.325 174.600 0.137 0.000 1.415 290 S CA -0.434 57.867 58.200 0.169 0.000 0.893 290 S CB -0.306 62.975 63.200 0.135 0.000 1.529 290 S HN 0.277 nan 8.310 nan 0.000 0.457 291 I N 1.947 122.579 120.570 0.102 0.000 2.188 291 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 291 I C 1.564 177.671 176.117 -0.016 0.000 1.033 291 I CA 1.694 62.989 61.300 -0.008 0.000 1.307 291 I CB -0.880 37.082 38.000 -0.064 0.000 1.005 291 I HN 0.523 nan 8.210 nan 0.000 0.421 292 F N 0.325 120.307 119.950 0.053 0.000 2.365 292 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 292 F C 2.495 178.292 175.800 -0.004 0.000 1.090 292 F CA 1.007 59.031 58.000 0.041 0.000 1.408 292 F CB -0.498 38.511 39.000 0.016 0.000 1.060 292 F HN 0.105 nan 8.300 nan 0.000 0.534 293 R N -0.180 120.383 120.500 0.105 0.000 2.092 293 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 293 R C 2.462 178.703 176.300 -0.099 0.000 1.119 293 R CA 1.146 57.246 56.100 -0.001 0.000 0.970 293 R CB -0.688 29.604 30.300 -0.014 0.000 0.864 293 R HN 0.263 nan 8.270 nan 0.000 0.440 294 A N 0.532 123.258 122.820 -0.156 0.000 1.854 294 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 294 A C 1.604 178.858 177.584 -0.550 0.000 1.192 294 A CA 1.097 52.907 52.037 -0.377 0.000 0.611 294 A CB -0.359 18.344 19.000 -0.495 0.000 0.832 294 A HN 0.249 nan 8.150 nan 0.000 0.442 295 F N -0.486 119.385 119.950 -0.130 0.000 2.727 295 F HA 0.206 4.733 4.527 -0.000 0.000 0.302 295 F C 1.764 177.505 175.800 -0.099 0.000 1.097 295 F CA 0.191 58.113 58.000 -0.131 0.000 1.330 295 F CB 0.331 39.211 39.000 -0.201 0.000 1.084 295 F HN 0.236 nan 8.300 nan 0.000 0.578 296 N N -0.645 118.078 118.700 0.037 0.000 2.211 296 N HA 0.089 4.829 4.740 -0.000 0.000 0.216 296 N C 1.030 176.526 175.510 -0.023 0.000 1.240 296 N CA 0.265 53.344 53.050 0.048 0.000 0.895 296 N CB 0.529 39.111 38.487 0.158 0.000 1.102 296 N HN 0.252 nan 8.380 nan 0.000 0.498 297 K N 0.027 120.395 120.400 -0.054 0.000 2.438 297 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 297 K C 0.595 177.154 176.600 -0.069 0.000 1.081 297 K CA 0.325 56.549 56.287 -0.106 0.000 1.053 297 K CB 1.956 34.395 32.500 -0.101 0.000 0.908 297 K HN 0.125 nan 8.250 nan 0.000 0.556 298 G N 1.500 110.255 108.800 -0.076 0.000 2.179 298 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 298 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 298 G C 0.328 175.140 174.900 -0.146 0.000 0.990 298 G CA -0.084 44.980 45.100 -0.061 0.000 0.646 298 G HN 0.307 nan 8.290 nan 0.000 0.517 299 A N 0.506 123.182 122.820 -0.240 0.000 3.048 299 A HA 0.676 4.996 4.320 -0.000 0.000 0.264 299 A C 0.165 177.616 177.584 -0.221 0.000 1.796 299 A CA 0.635 52.405 52.037 -0.445 0.000 1.445 299 A CB -0.300 18.444 19.000 -0.427 0.000 1.074 299 A HN 1.361 nan 8.150 nan 0.000 0.621 300 L N 1.283 122.489 121.223 -0.029 0.000 2.476 300 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 300 L C -0.058 176.947 176.870 0.226 0.000 0.965 300 L CA -0.395 54.484 54.840 0.065 0.000 0.845 300 L CB 1.917 43.855 42.059 -0.201 0.000 1.259 300 L HN 0.480 nan 8.230 nan 0.000 0.403 301 G N 3.108 112.051 108.800 0.237 0.000 2.569 301 G HA2 0.704 4.664 3.960 -0.000 0.000 0.300 301 G HA3 0.704 4.664 3.960 -0.000 0.000 0.300 301 G C -1.794 173.122 174.900 0.025 0.000 1.269 301 G CA -0.445 44.728 45.100 0.121 0.000 0.959 301 G HN 0.544 nan 8.290 nan 0.000 0.478 302 Q N -0.613 119.187 119.800 -0.001 0.000 2.331 302 Q HA 0.463 4.803 4.340 -0.000 0.000 0.272 302 Q C -1.682 174.299 176.000 -0.032 0.000 1.062 302 Q CA -0.874 54.927 55.803 -0.004 0.000 0.806 302 Q CB 3.077 31.818 28.738 0.006 0.000 1.312 302 Q HN 0.380 nan 8.270 nan 0.000 0.431 303 L N 2.305 123.537 121.223 0.015 0.000 2.318 303 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 303 L C -1.269 175.676 176.870 0.125 0.000 1.008 303 L CA -0.210 54.636 54.840 0.010 0.000 0.846 303 L CB 0.901 42.993 42.059 0.055 0.000 1.220 303 L HN 0.407 nan 8.230 nan 0.000 0.423 304 K N 4.363 124.809 120.400 0.077 0.000 2.276 304 K HA 0.521 4.841 4.320 -0.000 0.000 0.285 304 K C -1.013 175.671 176.600 0.140 0.000 1.062 304 K CA -0.484 55.861 56.287 0.097 0.000 0.918 304 K CB 1.524 34.057 32.500 0.054 0.000 1.055 304 K HN 0.416 nan 8.250 nan 0.000 0.477 305 V N 4.196 124.224 119.914 0.190 0.000 2.350 305 V HA 0.152 4.272 4.120 -0.000 0.000 0.285 305 V C -0.007 176.171 176.094 0.140 0.000 1.014 305 V CA -0.775 61.642 62.300 0.196 0.000 0.831 305 V CB 1.080 33.085 31.823 0.302 0.000 1.000 305 V HN 0.736 nan 8.190 nan 0.000 0.433 306 E N 2.671 122.933 120.200 0.105 0.000 2.280 306 E HA 0.803 5.153 4.350 -0.000 0.000 0.261 306 E C 0.438 177.083 176.600 0.075 0.000 1.088 306 E CA -0.061 56.385 56.400 0.077 0.000 0.915 306 E CB 1.990 31.727 29.700 0.061 0.000 1.141 306 E HN 0.932 nan 8.360 nan 0.000 0.433 307 G N -0.440 108.395 108.800 0.059 0.000 2.359 307 G HA2 0.291 4.251 3.960 -0.000 0.000 0.303 307 G HA3 0.291 4.251 3.960 -0.000 0.000 0.303 307 G C -1.580 173.348 174.900 0.046 0.000 1.293 307 G CA -0.502 44.630 45.100 0.053 0.000 0.964 307 G HN 0.617 nan 8.290 nan 0.000 0.531 308 A N -0.328 122.517 122.820 0.041 0.000 2.309 308 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 308 A C 0.429 178.036 177.584 0.038 0.000 1.165 308 A CA 0.347 52.405 52.037 0.035 0.000 0.821 308 A CB 0.870 19.887 19.000 0.028 0.000 1.102 308 A HN 0.992 nan 8.150 nan 0.000 0.500 309 E N 1.372 121.592 120.200 0.033 0.000 2.437 309 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 309 E C -0.553 176.065 176.600 0.030 0.000 1.030 309 E CA 0.058 56.478 56.400 0.032 0.000 0.934 309 E CB 0.337 30.051 29.700 0.023 0.000 0.943 309 E HN 0.579 nan 8.360 nan 0.000 0.444 310 N N 4.725 123.445 118.700 0.032 0.000 2.609 310 N HA 0.226 4.966 4.740 -0.000 0.000 0.268 310 N C -2.439 173.086 175.510 0.024 0.000 1.106 310 N CA -1.893 51.174 53.050 0.028 0.000 0.823 310 N CB 1.597 40.103 38.487 0.032 0.000 1.263 310 N HN 0.243 nan 8.380 nan 0.000 0.533 311 P HA -0.027 nan 4.420 nan 0.000 0.220 311 P C 0.601 177.909 177.300 0.013 0.000 1.148 311 P CA 1.002 64.110 63.100 0.014 0.000 0.803 311 P CB 0.494 32.200 31.700 0.010 0.000 0.782 312 E N -1.154 119.055 120.200 0.015 0.000 2.333 312 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 312 E C 1.585 178.194 176.600 0.015 0.000 1.007 312 E CA 0.712 57.120 56.400 0.013 0.000 0.845 312 E CB -0.244 29.464 29.700 0.014 0.000 0.766 312 E HN 0.347 nan 8.360 nan 0.000 0.507 313 I N -0.930 119.652 120.570 0.020 0.000 3.300 313 I HA 0.063 4.233 4.170 -0.000 0.000 0.279 313 I C 1.066 177.197 176.117 0.023 0.000 1.172 313 I CA 0.265 61.579 61.300 0.023 0.000 1.431 313 I CB 0.504 38.524 38.000 0.033 0.000 1.240 313 I HN 0.031 nan 8.210 nan 0.000 0.453 314 M N 0.000 119.614 119.600 0.023 0.000 2.572 314 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 314 M CA 0.000 55.310 55.300 0.016 0.000 0.988 314 M CB 0.000 32.614 32.600 0.023 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411