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 2j9i_1_H DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHAAAFVRFE ATDAAGASRS KSIPAQFFEK VIHARGYLED DATA SEQUENCE GEVNAGAAGA AASDIVLMPE LSTAAVAAAA AAATAAVICD GGAAAAASPR DATA SEQUENCE YIARAALAQL QAAGAAAGLL SAFIADFCIF GVPEVINSKT ISFPASTTAA DATA SEQUENCE AADQPQEAAA GGAAGAAAGA AGGAAAAGAA EICFLPEAAG AAAADNAFTL DATA SEQUENCE RTGLQEVARR YNAIASAAAA AAAAAAGAGS HSIWDVGAAG TNAFAGASGA DATA SEQUENCE RATLTGAKWL AGLLAAAAAA AAAAAAAAAA AAAAAAGAAA AAATAWGAAA DATA SEQUENCE AACALNIAAA AAAKGAQIEN KAGAAAANPY LVLAATVAAG LDGIQSAGAA DATA SEQUENCE AGAAAADAAA AAPSEIPGKM EDALAALEQD AECLKAGLGE AFIRAAVAAA DATA SEQUENCE KYELENEETD AEGNKFLEYF I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.232 63.200 0.054 0.000 0.593 2 A N 3.891 126.660 122.820 -0.085 0.000 1.940 2 A HA -0.051 4.269 4.320 0.000 0.000 0.219 2 A C 1.609 179.143 177.584 -0.083 0.000 1.176 2 A CA 2.173 54.066 52.037 -0.240 0.000 0.631 2 A CB -0.695 18.092 19.000 -0.355 0.000 0.814 2 A HN 0.827 nan 8.150 nan 0.000 0.446 3 E N -0.919 119.282 120.200 0.002 0.000 2.085 3 E HA -0.225 4.125 4.350 0.000 0.000 0.194 3 E C 1.951 178.597 176.600 0.076 0.000 0.994 3 E CA 1.426 57.854 56.400 0.047 0.000 0.801 3 E CB -0.517 29.213 29.700 0.051 0.000 0.743 3 E HN 0.847 nan 8.360 nan 0.000 0.453 4 H N 0.272 119.339 119.070 -0.005 0.000 2.353 4 H HA -0.083 4.473 4.556 0.000 0.000 0.300 4 H C 1.928 177.264 175.328 0.014 0.000 1.090 4 H CA 1.555 57.606 56.048 0.005 0.000 1.327 4 H CB 0.153 29.916 29.762 0.002 0.000 1.383 4 H HN 0.060 nan 8.280 nan 0.000 0.508 5 V N 1.474 121.325 119.914 -0.106 0.000 2.343 5 V HA -0.264 3.857 4.120 0.000 0.000 0.247 5 V C 2.947 178.994 176.094 -0.078 0.000 1.051 5 V CA 1.478 63.703 62.300 -0.125 0.000 1.036 5 V CB -0.581 31.246 31.823 0.007 0.000 0.654 5 V HN 0.347 nan 8.190 nan 0.000 0.451 6 L N 0.542 121.767 121.223 0.005 0.000 2.017 6 L HA -0.169 4.171 4.340 0.000 0.000 0.208 6 L C 2.820 179.679 176.870 -0.017 0.000 1.073 6 L CA 2.148 57.011 54.840 0.038 0.000 0.745 6 L CB -1.111 41.010 42.059 0.102 0.000 0.894 6 L HN 0.582 nan 8.230 nan 0.000 0.432 7 T N -3.269 111.269 114.554 -0.027 0.000 2.915 7 T HA -0.167 4.183 4.350 0.000 0.000 0.269 7 T C 1.818 176.480 174.700 -0.064 0.000 1.071 7 T CA 0.840 62.921 62.100 -0.032 0.000 1.132 7 T CB -0.270 68.600 68.868 0.004 0.000 0.878 7 T HN 0.174 nan 8.240 nan 0.000 0.479 8 M N 0.727 120.258 119.600 -0.115 0.000 2.202 8 M HA 0.042 4.522 4.480 0.000 0.000 0.262 8 M C 2.183 178.482 176.300 -0.002 0.000 1.063 8 M CA 1.488 56.762 55.300 -0.042 0.000 1.097 8 M CB -0.649 31.861 32.600 -0.150 0.000 1.382 8 M HN 0.274 nan 8.290 nan 0.000 0.413 9 L N -0.413 120.764 121.223 -0.077 0.000 2.083 9 L HA -0.230 4.110 4.340 0.000 0.000 0.209 9 L C 1.700 178.529 176.870 -0.068 0.000 1.083 9 L CA 1.374 56.158 54.840 -0.092 0.000 0.752 9 L CB -0.846 41.131 42.059 -0.136 0.000 0.899 9 L HN 0.390 nan 8.230 nan 0.000 0.433 10 N N -0.342 118.318 118.700 -0.067 0.000 2.173 10 N HA -0.166 4.575 4.740 0.000 0.000 0.184 10 N C 1.788 177.228 175.510 -0.116 0.000 1.025 10 N CA 0.624 53.630 53.050 -0.074 0.000 0.852 10 N CB -0.023 38.430 38.487 -0.058 0.000 0.998 10 N HN 0.276 nan 8.380 nan 0.000 0.427 11 E N 0.095 120.195 120.200 -0.167 0.000 2.160 11 E HA -0.186 4.165 4.350 0.000 0.000 0.195 11 E C 0.443 176.661 176.600 -0.638 0.000 0.991 11 E CA 1.009 57.194 56.400 -0.358 0.000 0.810 11 E CB 0.153 29.635 29.700 -0.363 0.000 0.742 11 E HN 0.545 nan 8.360 nan 0.000 0.466 12 H N -1.571 117.466 119.070 -0.054 0.000 2.674 12 H HA 0.330 4.886 4.556 0.000 0.000 0.274 12 H C 0.397 175.694 175.328 -0.051 0.000 1.121 12 H CA 0.457 56.475 56.048 -0.049 0.000 1.132 12 H CB 1.102 30.830 29.762 -0.056 0.000 1.606 12 H HN 0.197 nan 8.280 nan 0.000 0.558 13 A N 1.285 124.089 122.820 -0.026 0.000 2.715 13 A HA -0.210 4.110 4.320 0.000 0.000 0.301 13 A C 1.107 178.672 177.584 -0.031 0.000 1.515 13 A CA 0.615 52.632 52.037 -0.035 0.000 0.816 13 A CB -2.180 16.800 19.000 -0.033 0.000 1.004 13 A HN 0.579 nan 8.150 nan 0.000 0.483 14 A N -0.660 122.140 122.820 -0.034 0.000 2.515 14 A HA 0.560 4.880 4.320 0.000 0.000 0.263 14 A C 1.500 179.018 177.584 -0.110 0.000 1.096 14 A CA 0.966 52.971 52.037 -0.053 0.000 0.769 14 A CB -0.093 18.856 19.000 -0.085 0.000 1.040 14 A HN 2.000 nan 8.150 nan 0.000 0.505 15 A N 3.116 125.866 122.820 -0.116 0.000 1.975 15 A HA 0.477 4.797 4.320 0.000 0.000 0.215 15 A C 0.336 177.535 177.584 -0.641 0.000 1.170 15 A CA 0.760 52.584 52.037 -0.355 0.000 0.656 15 A CB -0.040 18.779 19.000 -0.302 0.000 0.821 15 A HN 0.737 nan 8.150 nan 0.000 0.449 16 F N -2.707 117.214 119.950 -0.050 0.000 2.643 16 F HA 0.615 5.142 4.527 0.001 0.000 0.314 16 F C -0.575 175.138 175.800 -0.145 0.000 1.096 16 F CA -1.085 56.879 58.000 -0.060 0.000 0.953 16 F CB 2.078 41.049 39.000 -0.048 0.000 1.345 16 F HN -0.212 nan 8.300 nan 0.000 0.468 17 V N 1.249 121.167 119.914 0.008 0.000 2.789 17 V HA 0.569 4.690 4.120 0.000 0.000 0.311 17 V C -0.796 175.103 176.094 -0.326 0.000 1.073 17 V CA -1.140 61.036 62.300 -0.208 0.000 0.921 17 V CB 2.344 33.923 31.823 -0.406 0.000 1.009 17 V HN 0.640 nan 8.190 nan 0.000 0.426 18 R N 3.114 123.426 120.500 -0.314 0.000 2.265 18 R HA 0.559 4.899 4.340 0.000 0.000 0.328 18 R C -1.159 174.957 176.300 -0.307 0.000 0.969 18 R CA -0.261 55.666 56.100 -0.288 0.000 0.832 18 R CB 1.196 31.419 30.300 -0.129 0.000 1.139 18 R HN 0.570 nan 8.270 nan 0.000 0.457 19 F N 1.804 121.770 119.950 0.026 0.000 2.429 19 F HA 0.191 4.718 4.527 0.000 0.000 0.348 19 F C 0.919 176.719 175.800 -0.001 0.000 1.109 19 F CA 0.019 58.029 58.000 0.017 0.000 1.232 19 F CB 0.881 39.862 39.000 -0.032 0.000 1.157 19 F HN 0.274 nan 8.300 nan 0.000 0.564 20 E N 1.549 121.860 120.200 0.185 0.000 2.314 20 E HA 0.775 5.125 4.350 0.000 0.000 0.272 20 E C -1.021 175.605 176.600 0.043 0.000 0.884 20 E CA -1.024 55.427 56.400 0.084 0.000 0.753 20 E CB 2.466 32.203 29.700 0.062 0.000 1.213 20 E HN 0.678 nan 8.360 nan 0.000 0.432 21 A N 1.404 124.215 122.820 -0.014 0.000 2.533 21 A HA 0.871 5.191 4.320 0.000 0.000 0.293 21 A C -1.104 176.396 177.584 -0.141 0.000 1.228 21 A CA -0.589 51.405 52.037 -0.071 0.000 0.689 21 A CB 2.168 21.141 19.000 -0.046 0.000 1.303 21 A HN 0.400 nan 8.150 nan 0.000 0.444 22 T N 1.242 115.703 114.554 -0.154 0.000 2.933 22 T HA 0.548 4.899 4.350 0.000 0.000 0.305 22 T C -1.258 173.423 174.700 -0.032 0.000 1.092 22 T CA -0.344 61.661 62.100 -0.159 0.000 1.008 22 T CB 1.468 70.125 68.868 -0.352 0.000 1.102 22 T HN 0.880 nan 8.240 nan 0.000 0.469 23 D N 1.124 121.533 120.400 0.016 0.000 2.423 23 D HA 0.543 5.183 4.640 0.000 0.000 0.255 23 D C 1.407 177.755 176.300 0.080 0.000 1.174 23 D CA -0.661 53.366 54.000 0.045 0.000 1.008 23 D CB 0.461 41.287 40.800 0.042 0.000 1.101 23 D HN 0.463 nan 8.370 nan 0.000 0.516 24 A N 0.048 122.913 122.820 0.076 0.000 2.019 24 A HA 0.082 4.402 4.320 0.000 0.000 0.219 24 A C 2.111 179.750 177.584 0.092 0.000 1.164 24 A CA 1.902 53.992 52.037 0.087 0.000 0.644 24 A CB -1.220 17.823 19.000 0.071 0.000 0.805 24 A HN 0.672 nan 8.150 nan 0.000 0.449 25 A N -1.819 121.050 122.820 0.082 0.000 1.929 25 A HA 0.357 4.677 4.320 0.000 0.000 0.216 25 A C 1.847 179.494 177.584 0.106 0.000 1.176 25 A CA 1.820 53.906 52.037 0.081 0.000 0.628 25 A CB -0.561 18.477 19.000 0.064 0.000 0.816 25 A HN 1.749 nan 8.150 nan 0.000 0.444 26 G N -3.195 105.685 108.800 0.134 0.000 2.200 26 G HA2 0.342 4.302 3.960 0.000 0.000 0.145 26 G HA3 0.342 4.302 3.960 0.000 0.000 0.145 26 G C 0.082 175.124 174.900 0.237 0.000 1.021 26 G CA 0.045 45.262 45.100 0.194 0.000 0.720 26 G HN 1.353 nan 8.290 nan 0.000 0.494 27 A N 0.811 123.731 122.820 0.167 0.000 2.305 27 A HA 0.833 5.153 4.320 0.000 0.000 0.322 27 A C 0.781 178.432 177.584 0.111 0.000 1.187 27 A CA 0.516 52.646 52.037 0.155 0.000 0.825 27 A CB 0.764 19.822 19.000 0.095 0.000 1.164 27 A HN 1.715 nan 8.150 nan 0.000 0.498 28 S N 2.461 118.245 115.700 0.139 0.000 2.579 28 S HA 0.604 5.074 4.470 0.000 0.000 0.275 28 S C 0.047 174.661 174.600 0.023 0.000 1.345 28 S CA -0.346 57.867 58.200 0.023 0.000 1.031 28 S CB 0.584 63.849 63.200 0.108 0.000 0.892 28 S HN 0.741 nan 8.310 nan 0.000 0.529 29 R N 0.209 120.706 120.500 -0.005 0.000 2.774 29 R HA 0.732 5.072 4.340 0.000 0.000 0.272 29 R C -1.198 175.108 176.300 0.011 0.000 1.000 29 R CA -0.684 55.419 56.100 0.006 0.000 0.906 29 R CB 2.377 32.679 30.300 0.003 0.000 1.227 29 R HN 0.945 nan 8.270 nan 0.000 0.468 30 S N 0.582 116.292 115.700 0.016 0.000 2.596 30 S HA 0.657 5.127 4.470 0.000 0.000 0.270 30 S C -1.213 173.403 174.600 0.027 0.000 1.155 30 S CA -1.105 57.112 58.200 0.028 0.000 0.827 30 S CB 2.658 65.866 63.200 0.013 0.000 1.130 30 S HN 0.540 nan 8.310 nan 0.000 0.467 31 K N 0.320 120.752 120.400 0.054 0.000 2.533 31 K HA 0.817 5.137 4.320 0.000 0.000 0.272 31 K C -1.386 175.225 176.600 0.018 0.000 0.985 31 K CA -0.809 55.507 56.287 0.049 0.000 0.876 31 K CB 2.284 34.837 32.500 0.087 0.000 1.452 31 K HN 0.980 nan 8.250 nan 0.000 0.439 32 S N 0.312 115.996 115.700 -0.027 0.000 2.570 32 S HA 0.810 5.280 4.470 0.000 0.000 0.270 32 S C -0.861 173.716 174.600 -0.039 0.000 1.149 32 S CA -0.931 57.207 58.200 -0.105 0.000 0.837 32 S CB 1.191 64.321 63.200 -0.116 0.000 1.124 32 S HN 0.660 nan 8.310 nan 0.000 0.465 33 I N -3.009 117.565 120.570 0.006 0.000 3.102 33 I HA 0.703 4.873 4.170 0.000 0.000 0.310 33 I C -3.276 173.054 176.117 0.356 0.000 1.246 33 I CA -3.101 58.270 61.300 0.119 0.000 0.979 33 I CB 1.806 39.765 38.000 -0.069 0.000 1.267 33 I HN 0.333 nan 8.210 nan 0.000 0.451 34 P HA 0.054 nan 4.420 nan 0.000 0.265 34 P C 0.441 177.917 177.300 0.293 0.000 1.187 34 P CA 0.161 63.383 63.100 0.204 0.000 0.766 34 P CB 0.859 32.679 31.700 0.201 0.000 0.820 35 A N 3.174 126.017 122.820 0.038 0.000 2.070 35 A HA -0.228 4.093 4.320 0.000 0.000 0.220 35 A C 1.878 179.585 177.584 0.204 0.000 1.159 35 A CA 1.374 53.433 52.037 0.036 0.000 0.656 35 A CB -0.961 17.942 19.000 -0.162 0.000 0.800 35 A HN 0.623 nan 8.150 nan 0.000 0.453 36 Q N -1.524 118.346 119.800 0.116 0.000 2.291 36 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 36 Q C 1.189 177.210 176.000 0.035 0.000 0.976 36 Q CA 1.202 57.012 55.803 0.011 0.000 0.875 36 Q CB -0.295 28.353 28.738 -0.151 0.000 0.927 36 Q HN 0.800 nan 8.270 nan 0.000 0.450 37 F N -0.683 119.412 119.950 0.241 0.000 2.604 37 F HA -0.024 4.503 4.527 0.000 0.000 0.298 37 F C 0.409 176.322 175.800 0.188 0.000 1.131 37 F CA 0.073 58.202 58.000 0.214 0.000 1.457 37 F CB 0.163 39.309 39.000 0.243 0.000 1.095 37 F HN -0.071 nan 8.300 nan 0.000 0.574 38 F N 1.649 121.754 119.950 0.257 0.000 2.502 38 F HA 0.227 4.754 4.527 0.000 0.000 0.371 38 F C 0.413 176.250 175.800 0.061 0.000 1.083 38 F CA -0.208 57.903 58.000 0.186 0.000 1.174 38 F CB -0.170 38.952 39.000 0.203 0.000 1.096 38 F HN -0.006 nan 8.300 nan 0.000 0.545 39 E N 1.887 122.072 120.200 -0.025 0.000 2.449 39 E HA 0.234 4.584 4.350 0.000 0.000 0.278 39 E C 0.321 176.730 176.600 -0.318 0.000 0.992 39 E CA -0.933 55.417 56.400 -0.084 0.000 0.807 39 E CB 1.849 31.512 29.700 -0.061 0.000 1.350 39 E HN 0.374 nan 8.360 nan 0.000 0.462 40 K N 0.067 120.383 120.400 -0.141 0.000 2.211 40 K HA -0.131 4.189 4.320 0.000 0.000 0.204 40 K C 1.783 178.284 176.600 -0.165 0.000 1.047 40 K CA 1.101 57.344 56.287 -0.073 0.000 0.935 40 K CB -0.073 32.447 32.500 0.035 0.000 0.728 40 K HN 0.170 nan 8.250 nan 0.000 0.452 41 V N 2.225 122.019 119.914 -0.200 0.000 2.358 41 V HA -0.228 3.892 4.120 0.000 0.000 0.246 41 V C 2.220 178.159 176.094 -0.259 0.000 1.047 41 V CA 1.853 64.041 62.300 -0.185 0.000 1.035 41 V CB -0.628 31.093 31.823 -0.170 0.000 0.658 41 V HN 0.387 nan 8.190 nan 0.000 0.452 42 I N -1.069 119.254 120.570 -0.410 0.000 2.614 42 I HA -0.217 3.953 4.170 0.000 0.000 0.258 42 I C 2.194 178.177 176.117 -0.223 0.000 1.189 42 I CA 1.764 62.789 61.300 -0.458 0.000 1.462 42 I CB -1.021 36.586 38.000 -0.654 0.000 1.092 42 I HN 0.357 nan 8.210 nan 0.000 0.442 43 H N 1.106 120.135 119.070 -0.069 0.000 2.545 43 H HA 0.212 4.769 4.556 0.000 0.000 0.282 43 H C 1.959 177.271 175.328 -0.027 0.000 1.020 43 H CA 0.492 56.533 56.048 -0.011 0.000 1.243 43 H CB 0.204 29.982 29.762 0.027 0.000 1.377 43 H HN 0.576 nan 8.280 nan 0.000 0.581 44 A N 0.031 122.866 122.820 0.026 0.000 2.340 44 A HA 0.223 4.543 4.320 0.000 0.000 0.213 44 A C 1.713 179.263 177.584 -0.056 0.000 1.299 44 A CA -0.291 51.742 52.037 -0.006 0.000 0.994 44 A CB 0.659 19.657 19.000 -0.003 0.000 1.132 44 A HN 0.170 nan 8.150 nan 0.000 0.519 45 R N -0.897 119.538 120.500 -0.108 0.000 2.531 45 R HA 0.354 4.694 4.340 0.000 0.000 0.316 45 R C 1.140 177.327 176.300 -0.189 0.000 0.955 45 R CA 0.362 56.378 56.100 -0.140 0.000 1.120 45 R CB 0.785 30.993 30.300 -0.153 0.000 1.361 45 R HN 0.566 nan 8.270 nan 0.000 0.534 46 G N 1.507 110.180 108.800 -0.212 0.000 2.578 46 G HA2 -0.348 3.612 3.960 0.000 0.000 0.275 46 G HA3 -0.348 3.612 3.960 0.000 0.000 0.275 46 G C -0.787 173.848 174.900 -0.442 0.000 1.271 46 G CA -0.046 44.910 45.100 -0.240 0.000 0.941 46 G HN 0.274 nan 8.290 nan 0.000 0.564 47 Y N -0.413 119.711 120.300 -0.294 0.000 2.326 47 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 47 Y C 0.845 176.616 175.900 -0.216 0.000 0.962 47 Y CA -0.739 57.183 58.100 -0.297 0.000 1.167 47 Y CB 1.465 39.645 38.460 -0.468 0.000 1.148 47 Y HN 0.550 nan 8.280 nan 0.000 0.463 48 L N 4.703 125.896 121.223 -0.050 0.000 2.453 48 L HA 0.214 4.554 4.340 0.000 0.000 0.272 48 L C -0.079 176.784 176.870 -0.012 0.000 1.182 48 L CA 0.577 55.394 54.840 -0.038 0.000 0.858 48 L CB 0.400 42.430 42.059 -0.048 0.000 1.120 48 L HN 0.631 nan 8.230 nan 0.000 0.474 49 E N 1.121 121.309 120.200 -0.020 0.000 2.408 49 E HA 0.149 4.500 4.350 0.000 0.000 0.275 49 E C -1.549 175.045 176.600 -0.010 0.000 0.935 49 E CA -0.957 55.433 56.400 -0.017 0.000 0.775 49 E CB 2.137 31.821 29.700 -0.027 0.000 1.277 49 E HN 0.409 nan 8.360 nan 0.000 0.455 50 D N 0.600 120.994 120.400 -0.009 0.000 2.358 50 D HA 0.093 4.733 4.640 0.000 0.000 0.258 50 D C 0.810 177.107 176.300 -0.005 0.000 1.223 50 D CA 0.267 54.263 54.000 -0.007 0.000 0.886 50 D CB 0.975 41.771 40.800 -0.008 0.000 1.120 50 D HN 0.612 nan 8.370 nan 0.000 0.482 51 G N 3.277 112.077 108.800 -0.000 0.000 2.712 51 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 51 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 51 G C 1.081 175.973 174.900 -0.014 0.000 1.142 51 G CA -0.104 44.998 45.100 0.002 0.000 0.789 51 G HN 0.589 nan 8.290 nan 0.000 0.535 52 E N 0.297 120.486 120.200 -0.017 0.000 2.333 52 E HA -0.084 4.266 4.350 0.000 0.000 0.198 52 E C 2.346 178.935 176.600 -0.018 0.000 1.007 52 E CA 0.338 56.725 56.400 -0.022 0.000 0.845 52 E CB 0.030 29.720 29.700 -0.017 0.000 0.766 52 E HN 0.342 nan 8.360 nan 0.000 0.507 53 V N 1.606 121.512 119.914 -0.014 0.000 2.828 53 V HA -0.168 3.953 4.120 0.000 0.000 0.260 53 V C 0.621 176.708 176.094 -0.012 0.000 1.101 53 V CA 1.054 63.347 62.300 -0.011 0.000 1.123 53 V CB -0.453 31.364 31.823 -0.009 0.000 0.704 53 V HN 0.250 nan 8.190 nan 0.000 0.493 54 N N -0.290 118.402 118.700 -0.014 0.000 2.399 54 N HA 0.440 5.180 4.740 0.000 0.000 0.284 54 N C 0.499 175.991 175.510 -0.031 0.000 1.025 54 N CA 0.312 53.353 53.050 -0.014 0.000 0.885 54 N CB 1.967 40.453 38.487 -0.001 0.000 1.339 54 N HN 0.156 nan 8.380 nan 0.000 0.487 55 A N 1.050 123.851 122.820 -0.032 0.000 2.263 55 A HA 0.154 4.474 4.320 0.000 0.000 0.205 55 A C 1.262 178.804 177.584 -0.070 0.000 1.226 55 A CA 1.021 53.030 52.037 -0.047 0.000 0.810 55 A CB -0.365 18.613 19.000 -0.036 0.000 0.784 55 A HN 0.681 nan 8.150 nan 0.000 0.486 56 G N -3.057 105.698 108.800 -0.076 0.000 5.129 56 G HA2 0.444 4.404 3.960 0.000 0.000 0.253 56 G HA3 0.444 4.404 3.960 0.000 0.000 0.253 56 G C 0.419 175.223 174.900 -0.159 0.000 0.912 56 G CA 0.767 45.801 45.100 -0.110 0.000 0.729 56 G HN 0.699 nan 8.290 nan 0.000 0.373 57 A N -1.069 121.653 122.820 -0.163 0.000 2.340 57 A HA 0.892 5.212 4.320 0.000 0.000 0.213 57 A C 0.839 178.284 177.584 -0.232 0.000 1.299 57 A CA 1.290 53.238 52.037 -0.148 0.000 0.994 57 A CB 0.525 19.560 19.000 0.058 0.000 1.132 57 A HN 1.451 nan 8.150 nan 0.000 0.519 58 A N -1.620 121.078 122.820 -0.202 0.000 2.524 58 A HA 0.774 5.094 4.320 0.000 0.000 0.303 58 A C -0.139 177.368 177.584 -0.130 0.000 1.195 58 A CA -0.131 51.815 52.037 -0.152 0.000 0.651 58 A CB 0.158 19.128 19.000 -0.050 0.000 1.323 58 A HN 1.434 nan 8.150 nan 0.000 0.479 59 G N -2.678 106.075 108.800 -0.079 0.000 2.694 59 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 59 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 59 G C 0.595 175.485 174.900 -0.017 0.000 1.386 59 G CA 0.383 45.455 45.100 -0.047 0.000 0.872 59 G HN 1.748 nan 8.290 nan 0.000 0.475 60 A N -0.252 122.567 122.820 -0.001 0.000 1.972 60 A HA 0.255 4.575 4.320 0.000 0.000 0.219 60 A C 2.382 179.968 177.584 0.005 0.000 1.169 60 A CA 2.578 54.617 52.037 0.003 0.000 0.635 60 A CB -0.437 18.570 19.000 0.011 0.000 0.810 60 A HN 1.582 nan 8.150 nan 0.000 0.446 61 A N -1.687 121.138 122.820 0.009 0.000 2.251 61 A HA 0.569 4.889 4.320 0.000 0.000 0.209 61 A C 1.251 178.839 177.584 0.005 0.000 1.187 61 A CA 0.975 53.017 52.037 0.008 0.000 0.823 61 A CB -0.304 18.705 19.000 0.014 0.000 0.846 61 A HN 1.214 nan 8.150 nan 0.000 0.486 62 A N 0.084 122.905 122.820 0.002 0.000 2.676 62 A HA 0.411 4.732 4.320 0.000 0.000 0.258 62 A C 0.819 178.403 177.584 0.000 0.000 0.898 62 A CA 0.460 52.498 52.037 0.002 0.000 1.087 62 A CB -0.788 18.213 19.000 0.002 0.000 1.214 62 A HN 0.688 nan 8.150 nan 0.000 0.474 63 S N 0.252 115.951 115.700 -0.002 0.000 3.110 63 S HA 0.147 4.617 4.470 0.000 0.000 0.253 63 S C -0.384 174.216 174.600 -0.001 0.000 1.074 63 S CA 0.089 58.287 58.200 -0.003 0.000 1.201 63 S CB -0.482 62.715 63.200 -0.005 0.000 0.889 63 S HN 0.405 nan 8.310 nan 0.000 0.490 64 D N 1.646 122.048 120.400 0.004 0.000 2.602 64 D HA 0.456 5.096 4.640 0.000 0.000 0.245 64 D C -0.284 176.024 176.300 0.013 0.000 1.325 64 D CA -0.349 53.652 54.000 0.002 0.000 0.952 64 D CB 1.831 42.627 40.800 -0.005 0.000 1.317 64 D HN 0.523 nan 8.370 nan 0.000 0.577 65 I N -1.962 118.615 120.570 0.012 0.000 3.145 65 I HA 0.725 4.895 4.170 0.000 0.000 0.313 65 I C -1.116 174.984 176.117 -0.028 0.000 1.122 65 I CA -1.072 60.237 61.300 0.016 0.000 0.987 65 I CB 2.368 40.415 38.000 0.079 0.000 1.236 65 I HN -0.096 nan 8.210 nan 0.000 0.453 66 V N 3.954 123.830 119.914 -0.063 0.000 2.444 66 V HA 0.421 4.541 4.120 0.000 0.000 0.294 66 V C 0.014 176.041 176.094 -0.113 0.000 1.022 66 V CA -0.518 61.726 62.300 -0.093 0.000 0.850 66 V CB 1.575 33.331 31.823 -0.113 0.000 0.992 66 V HN 0.510 nan 8.190 nan 0.000 0.426 67 L N 5.127 126.282 121.223 -0.114 0.000 2.349 67 L HA 0.489 4.830 4.340 0.000 0.000 0.275 67 L C -0.088 176.702 176.870 -0.134 0.000 1.115 67 L CA -0.188 54.570 54.840 -0.137 0.000 0.820 67 L CB 1.097 43.041 42.059 -0.192 0.000 1.135 67 L HN 0.610 nan 8.230 nan 0.000 0.445 68 M N 7.126 126.664 119.600 -0.103 0.000 2.016 68 M HA 0.408 4.888 4.480 0.000 0.000 0.315 68 M C -2.474 173.829 176.300 0.005 0.000 0.930 68 M CA -2.354 52.908 55.300 -0.062 0.000 0.899 68 M CB 0.900 33.455 32.600 -0.075 0.000 1.401 68 M HN 0.095 nan 8.290 nan 0.000 0.386 69 P HA 0.155 nan 4.420 nan 0.000 0.270 69 P C -0.985 176.412 177.300 0.162 0.000 1.223 69 P CA 0.186 63.395 63.100 0.182 0.000 0.785 69 P CB 0.860 32.779 31.700 0.365 0.000 0.923 70 E N 0.241 120.541 120.200 0.166 0.000 2.320 70 E HA 0.428 4.778 4.350 0.000 0.000 0.264 70 E C -0.169 176.508 176.600 0.128 0.000 0.923 70 E CA -0.865 55.609 56.400 0.125 0.000 0.796 70 E CB 1.493 31.250 29.700 0.094 0.000 1.262 70 E HN 0.337 nan 8.360 nan 0.000 0.428 71 L N 1.063 122.339 121.223 0.088 0.000 3.202 71 L HA 0.177 4.517 4.340 0.000 0.000 0.278 71 L C 0.575 177.495 176.870 0.082 0.000 1.268 71 L CA 0.066 54.946 54.840 0.067 0.000 1.034 71 L CB 0.360 42.416 42.059 -0.006 0.000 1.407 71 L HN 0.442 nan 8.230 nan 0.000 0.581 72 S N -3.465 112.288 115.700 0.088 0.000 2.911 72 S HA 0.049 4.519 4.470 0.000 0.000 0.261 72 S C 0.934 175.584 174.600 0.083 0.000 1.021 72 S CA 0.284 58.535 58.200 0.084 0.000 1.222 72 S CB 0.226 63.455 63.200 0.049 0.000 1.171 72 S HN 0.283 nan 8.310 nan 0.000 0.669 73 T N -1.529 113.080 114.554 0.091 0.000 3.087 73 T HA 0.616 4.966 4.350 0.000 0.000 0.283 73 T C 0.665 175.406 174.700 0.069 0.000 0.956 73 T CA 0.409 62.556 62.100 0.078 0.000 0.894 73 T CB 0.221 69.142 68.868 0.088 0.000 1.160 73 T HN 0.565 nan 8.240 nan 0.000 0.532 74 A N 1.237 124.097 122.820 0.066 0.000 2.483 74 A HA 0.775 5.095 4.320 0.000 0.000 0.238 74 A C 0.518 178.095 177.584 -0.012 0.000 1.070 74 A CA 0.074 52.124 52.037 0.021 0.000 0.770 74 A CB -0.205 18.788 19.000 -0.012 0.000 1.008 74 A HN 1.207 nan 8.150 nan 0.000 0.497 75 A N 1.365 124.156 122.820 -0.049 0.000 2.587 75 A HA 0.613 4.933 4.320 0.000 0.000 0.293 75 A C -0.659 176.846 177.584 -0.131 0.000 1.087 75 A CA -0.524 51.462 52.037 -0.085 0.000 0.692 75 A CB 0.811 19.779 19.000 -0.053 0.000 1.291 75 A HN 1.225 nan 8.150 nan 0.000 0.407 76 V N 1.270 121.068 119.914 -0.194 0.000 2.572 76 V HA 0.363 4.484 4.120 0.000 0.000 0.291 76 V C 1.202 177.227 176.094 -0.114 0.000 1.039 76 V CA 0.631 62.814 62.300 -0.195 0.000 1.055 76 V CB 1.062 32.708 31.823 -0.296 0.000 0.969 76 V HN 1.289 nan 8.190 nan 0.000 0.482 77 A N 4.583 127.352 122.820 -0.085 0.000 3.074 77 A HA 0.510 4.831 4.320 0.000 0.000 0.251 77 A C 1.780 179.332 177.584 -0.053 0.000 1.695 77 A CA 0.370 52.370 52.037 -0.061 0.000 1.343 77 A CB -0.486 18.480 19.000 -0.056 0.000 1.078 77 A HN 1.201 nan 8.150 nan 0.000 0.644 78 A N 0.396 123.182 122.820 -0.056 0.000 2.084 78 A HA 0.064 4.384 4.320 0.000 0.000 0.221 78 A C 2.220 179.779 177.584 -0.042 0.000 1.161 78 A CA 1.766 53.775 52.037 -0.046 0.000 0.653 78 A CB -0.362 18.610 19.000 -0.047 0.000 0.802 78 A HN 1.281 nan 8.150 nan 0.000 0.457 79 A N -0.521 122.269 122.820 -0.048 0.000 2.119 79 A HA 0.469 4.789 4.320 0.000 0.000 0.217 79 A C 1.463 179.016 177.584 -0.052 0.000 1.153 79 A CA 0.906 52.910 52.037 -0.056 0.000 0.692 79 A CB -0.796 18.168 19.000 -0.060 0.000 0.799 79 A HN 1.002 nan 8.150 nan 0.000 0.458 80 A N -1.004 121.790 122.820 -0.044 0.000 2.386 80 A HA 0.531 4.852 4.320 0.000 0.000 0.246 80 A C 1.383 178.948 177.584 -0.032 0.000 1.089 80 A CA 0.241 52.252 52.037 -0.042 0.000 0.790 80 A CB 0.099 19.076 19.000 -0.039 0.000 1.042 80 A HN 1.130 nan 8.150 nan 0.000 0.497 81 A N 0.022 122.822 122.820 -0.033 0.000 2.235 81 A HA 0.500 4.820 4.320 0.000 0.000 0.208 81 A C 0.962 178.545 177.584 -0.002 0.000 1.172 81 A CA 1.306 53.330 52.037 -0.021 0.000 0.786 81 A CB -0.703 18.280 19.000 -0.028 0.000 0.804 81 A HN 1.993 nan 8.150 nan 0.000 0.479 82 A N -1.639 121.187 122.820 0.010 0.000 2.593 82 A HA 0.718 5.038 4.320 0.000 0.000 0.290 82 A C -0.041 177.573 177.584 0.050 0.000 1.126 82 A CA -0.125 51.940 52.037 0.046 0.000 0.695 82 A CB 0.240 19.295 19.000 0.093 0.000 1.290 82 A HN 1.238 nan 8.150 nan 0.000 0.414 83 A N 1.191 124.047 122.820 0.061 0.000 2.489 83 A HA 0.547 4.867 4.320 0.000 0.000 0.289 83 A C 0.577 178.199 177.584 0.064 0.000 1.216 83 A CA 0.939 53.005 52.037 0.049 0.000 0.883 83 A CB -1.329 17.693 19.000 0.037 0.000 1.110 83 A HN 1.970 nan 8.150 nan 0.000 0.523 84 T N -1.096 113.480 114.554 0.037 0.000 2.816 84 T HA 0.838 5.189 4.350 0.000 0.000 0.299 84 T C -0.438 174.239 174.700 -0.039 0.000 1.230 84 T CA -0.140 61.976 62.100 0.026 0.000 1.007 84 T CB 1.684 70.587 68.868 0.058 0.000 1.289 84 T HN 1.658 nan 8.240 nan 0.000 0.508 85 A N 0.205 122.979 122.820 -0.077 0.000 2.435 85 A HA 1.047 5.367 4.320 0.000 0.000 0.296 85 A C -0.604 176.911 177.584 -0.114 0.000 1.147 85 A CA -0.717 51.252 52.037 -0.114 0.000 0.775 85 A CB 1.338 20.245 19.000 -0.155 0.000 1.340 85 A HN 1.862 nan 8.150 nan 0.000 0.427 86 A N -0.339 122.425 122.820 -0.093 0.000 2.475 86 A HA 0.727 5.047 4.320 0.000 0.000 0.301 86 A C -1.489 176.085 177.584 -0.016 0.000 1.059 86 A CA -0.482 51.516 52.037 -0.064 0.000 0.710 86 A CB 1.638 20.614 19.000 -0.039 0.000 1.288 86 A HN 1.528 nan 8.150 nan 0.000 0.408 87 V N 3.544 123.478 119.914 0.034 0.000 2.610 87 V HA 0.326 4.446 4.120 0.000 0.000 0.298 87 V C -0.095 176.095 176.094 0.160 0.000 1.067 87 V CA -0.336 62.036 62.300 0.119 0.000 0.894 87 V CB 1.370 33.320 31.823 0.213 0.000 1.015 87 V HN 0.945 nan 8.190 nan 0.000 0.432 88 I N 1.206 121.854 120.570 0.131 0.000 2.779 88 I HA 0.602 4.773 4.170 0.000 0.000 0.285 88 I C -0.165 176.028 176.117 0.126 0.000 1.134 88 I CA 0.259 61.633 61.300 0.122 0.000 1.398 88 I CB 0.695 38.765 38.000 0.118 0.000 1.404 88 I HN 0.508 nan 8.210 nan 0.000 0.587 89 C N 3.693 123.043 119.300 0.084 0.000 2.707 89 C HA 0.520 4.980 4.460 0.000 0.000 0.313 89 C C -0.112 174.867 174.990 -0.018 0.000 1.209 89 C CA -0.481 58.567 59.018 0.050 0.000 1.635 89 C CB 1.500 29.266 27.740 0.043 0.000 2.206 89 C HN 0.762 nan 8.230 nan 0.000 0.485 90 D N -0.020 120.362 120.400 -0.031 0.000 2.423 90 D HA 0.599 5.239 4.640 0.000 0.000 0.255 90 D C 0.207 176.433 176.300 -0.124 0.000 1.174 90 D CA 0.387 54.341 54.000 -0.077 0.000 1.008 90 D CB 0.926 41.706 40.800 -0.034 0.000 1.101 90 D HN 0.852 nan 8.370 nan 0.000 0.516 91 G N -1.906 106.779 108.800 -0.191 0.000 2.524 91 G HA2 0.668 4.629 3.960 0.000 0.000 0.310 91 G HA3 0.668 4.629 3.960 0.000 0.000 0.310 91 G C -0.621 174.047 174.900 -0.387 0.000 1.279 91 G CA -0.590 44.373 45.100 -0.229 0.000 0.974 91 G HN 0.527 nan 8.290 nan 0.000 0.484 92 G N -1.651 106.935 108.800 -0.357 0.000 2.608 92 G HA2 0.751 4.712 3.960 0.000 0.000 0.291 92 G HA3 0.751 4.712 3.960 0.000 0.000 0.291 92 G C -0.155 174.572 174.900 -0.289 0.000 1.425 92 G CA 0.370 45.213 45.100 -0.428 0.000 0.787 92 G HN 1.813 nan 8.290 nan 0.000 0.484 93 A N -2.008 120.656 122.820 -0.260 0.000 1.902 93 A HA 0.795 5.115 4.320 0.000 0.000 0.171 93 A C 1.064 178.593 177.584 -0.091 0.000 2.094 93 A CA 1.971 53.937 52.037 -0.118 0.000 1.626 93 A CB -0.821 18.177 19.000 -0.003 0.000 1.568 93 A HN 2.874 nan 8.150 nan 0.000 0.280 94 A N -1.194 121.559 122.820 -0.112 0.000 6.356 94 A HA 0.455 4.775 4.320 0.000 0.000 0.233 94 A C 0.511 177.833 177.584 -0.436 0.000 2.292 94 A CA 1.097 53.001 52.037 -0.222 0.000 0.696 94 A CB -1.750 17.166 19.000 -0.140 0.000 0.916 94 A HN 2.639 nan 8.150 nan 0.000 0.356 95 A N -2.151 120.258 122.820 -0.684 0.000 2.567 95 A HA 1.078 5.398 4.320 0.000 0.000 0.289 95 A C 0.090 177.322 177.584 -0.588 0.000 1.177 95 A CA 0.450 51.881 52.037 -1.011 0.000 0.694 95 A CB 0.790 18.796 19.000 -1.656 0.000 1.292 95 A HN 2.670 nan 8.150 nan 0.000 0.425 96 A N -1.354 121.209 122.820 -0.428 0.000 2.758 96 A HA 0.634 4.954 4.320 0.000 0.000 0.223 96 A C 0.407 178.067 177.584 0.127 0.000 0.877 96 A CA 1.004 53.043 52.037 0.004 0.000 1.152 96 A CB -0.452 18.610 19.000 0.104 0.000 1.239 96 A HN 2.113 nan 8.150 nan 0.000 0.470 97 A N -0.121 122.763 122.820 0.108 0.000 2.427 97 A HA 0.420 4.740 4.320 0.000 0.000 0.225 97 A C 1.046 178.678 177.584 0.079 0.000 1.257 97 A CA 0.819 52.962 52.037 0.177 0.000 0.985 97 A CB -0.317 18.893 19.000 0.350 0.000 1.136 97 A HN 1.022 nan 8.150 nan 0.000 0.538 98 S N 1.666 117.359 115.700 -0.012 0.000 2.507 98 S HA 0.230 4.700 4.470 0.000 0.000 0.299 98 S C -1.814 172.764 174.600 -0.036 0.000 1.214 98 S CA -0.613 57.556 58.200 -0.051 0.000 1.137 98 S CB 0.460 63.581 63.200 -0.131 0.000 1.009 98 S HN 0.169 nan 8.310 nan 0.000 0.512 99 P HA -0.144 nan 4.420 nan 0.000 0.216 99 P C 1.591 178.770 177.300 -0.200 0.000 1.150 99 P CA 0.895 63.984 63.100 -0.018 0.000 0.837 99 P CB 0.124 31.906 31.700 0.137 0.000 0.786 100 R N -1.586 118.550 120.500 -0.607 0.000 2.081 100 R HA -0.190 4.150 4.340 0.000 0.000 0.235 100 R C 2.332 178.491 176.300 -0.235 0.000 1.131 100 R CA 1.314 56.943 56.100 -0.785 0.000 0.960 100 R CB -0.872 28.859 30.300 -0.948 0.000 0.856 100 R HN 0.130 nan 8.270 nan 0.000 0.436 101 Y N 0.829 120.987 120.300 -0.237 0.000 2.242 101 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 101 Y C 1.834 177.683 175.900 -0.086 0.000 1.137 101 Y CA 1.503 59.519 58.100 -0.140 0.000 1.181 101 Y CB -0.035 38.336 38.460 -0.149 0.000 0.989 101 Y HN 0.021 nan 8.280 nan 0.000 0.527 102 I N -0.252 120.314 120.570 -0.007 0.000 2.226 102 I HA -0.343 3.828 4.170 0.000 0.000 0.245 102 I C 2.637 178.730 176.117 -0.039 0.000 1.100 102 I CA 1.272 62.557 61.300 -0.024 0.000 1.374 102 I CB -0.738 37.289 38.000 0.045 0.000 1.057 102 I HN 0.285 nan 8.210 nan 0.000 0.413 103 A N 0.787 123.607 122.820 -0.000 0.000 1.902 103 A HA -0.206 4.114 4.320 0.000 0.000 0.217 103 A C 2.376 179.968 177.584 0.014 0.000 1.181 103 A CA 1.473 53.548 52.037 0.065 0.000 0.623 103 A CB -0.587 18.520 19.000 0.178 0.000 0.818 103 A HN 0.313 nan 8.150 nan 0.000 0.443 104 R N -0.543 119.914 120.500 -0.072 0.000 2.127 104 R HA -0.094 4.246 4.340 0.000 0.000 0.238 104 R C 2.364 178.576 176.300 -0.148 0.000 1.134 104 R CA 1.058 57.091 56.100 -0.111 0.000 0.975 104 R CB -0.426 29.767 30.300 -0.178 0.000 0.865 104 R HN 0.535 nan 8.270 nan 0.000 0.447 105 A N 1.058 123.756 122.820 -0.203 0.000 1.933 105 A HA -0.105 4.215 4.320 0.000 0.000 0.218 105 A C 2.331 179.879 177.584 -0.061 0.000 1.175 105 A CA 1.604 53.547 52.037 -0.158 0.000 0.628 105 A CB -0.512 18.387 19.000 -0.169 0.000 0.814 105 A HN 0.393 nan 8.150 nan 0.000 0.444 106 A N -0.112 122.697 122.820 -0.018 0.000 1.930 106 A HA -0.007 4.313 4.320 0.000 0.000 0.217 106 A C 2.132 179.749 177.584 0.056 0.000 1.175 106 A CA 1.407 53.461 52.037 0.028 0.000 0.627 106 A CB -0.557 18.481 19.000 0.064 0.000 0.815 106 A HN 0.482 nan 8.150 nan 0.000 0.443 107 L N -0.849 120.407 121.223 0.055 0.000 2.056 107 L HA -0.175 4.165 4.340 0.000 0.000 0.207 107 L C 3.086 179.976 176.870 0.033 0.000 1.078 107 L CA 1.068 55.946 54.840 0.063 0.000 0.749 107 L CB -0.700 41.392 42.059 0.055 0.000 0.901 107 L HN 0.427 nan 8.230 nan 0.000 0.433 108 A N -0.237 122.581 122.820 -0.003 0.000 1.902 108 A HA -0.244 4.076 4.320 0.000 0.000 0.217 108 A C 2.249 179.835 177.584 0.002 0.000 1.181 108 A CA 1.561 53.591 52.037 -0.012 0.000 0.623 108 A CB -0.478 18.494 19.000 -0.047 0.000 0.818 108 A HN 0.460 nan 8.150 nan 0.000 0.443 109 Q N -0.772 119.030 119.800 0.003 0.000 2.084 109 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 109 Q C 2.132 178.152 176.000 0.033 0.000 0.978 109 Q CA 1.172 56.981 55.803 0.009 0.000 0.844 109 Q CB -0.303 28.434 28.738 -0.002 0.000 0.898 109 Q HN 0.625 nan 8.270 nan 0.000 0.426 110 L N 1.129 122.390 121.223 0.062 0.000 2.013 110 L HA -0.279 4.061 4.340 0.000 0.000 0.212 110 L C 1.901 178.818 176.870 0.078 0.000 1.073 110 L CA 2.011 56.913 54.840 0.104 0.000 0.753 110 L CB -0.608 41.542 42.059 0.152 0.000 0.890 110 L HN 0.377 nan 8.230 nan 0.000 0.432 111 Q N -0.608 119.224 119.800 0.054 0.000 2.083 111 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 111 Q C 2.264 178.282 176.000 0.030 0.000 0.969 111 Q CA 1.527 57.353 55.803 0.038 0.000 0.838 111 Q CB -0.162 28.591 28.738 0.027 0.000 0.900 111 Q HN 0.668 nan 8.270 nan 0.000 0.436 112 A N 1.123 123.957 122.820 0.023 0.000 1.969 112 A HA -0.059 4.261 4.320 0.000 0.000 0.218 112 A C 2.226 179.821 177.584 0.019 0.000 1.169 112 A CA 1.431 53.478 52.037 0.016 0.000 0.635 112 A CB -0.596 18.409 19.000 0.008 0.000 0.810 112 A HN 0.373 nan 8.150 nan 0.000 0.445 113 A N -1.642 121.193 122.820 0.026 0.000 2.121 113 A HA 0.333 4.653 4.320 0.000 0.000 0.218 113 A C 2.070 179.675 177.584 0.036 0.000 1.154 113 A CA 1.433 53.487 52.037 0.028 0.000 0.679 113 A CB -1.062 17.957 19.000 0.032 0.000 0.795 113 A HN 1.873 nan 8.150 nan 0.000 0.458 114 G N -1.942 106.881 108.800 0.039 0.000 2.168 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.263 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.263 114 G C 1.201 176.133 174.900 0.053 0.000 0.977 114 G CA 1.200 46.323 45.100 0.039 0.000 0.659 114 G HN 1.447 nan 8.290 nan 0.000 0.533 115 A N -0.865 122.000 122.820 0.076 0.000 1.933 115 A HA 0.626 4.946 4.320 0.000 0.000 0.218 115 A C 1.647 179.291 177.584 0.100 0.000 1.175 115 A CA 2.707 54.809 52.037 0.109 0.000 0.628 115 A CB -0.174 18.925 19.000 0.165 0.000 0.814 115 A HN 2.368 nan 8.150 nan 0.000 0.444 116 A N -3.731 119.138 122.820 0.081 0.000 2.588 116 A HA 0.708 5.028 4.320 0.000 0.000 0.309 116 A C 0.384 177.988 177.584 0.033 0.000 1.173 116 A CA 0.315 52.377 52.037 0.042 0.000 0.631 116 A CB -0.357 18.657 19.000 0.023 0.000 1.364 116 A HN 1.212 nan 8.150 nan 0.000 0.526 117 A N -1.663 121.164 122.820 0.011 0.000 2.312 117 A HA 0.660 4.980 4.320 0.000 0.000 0.215 117 A C 0.850 178.439 177.584 0.008 0.000 1.256 117 A CA 1.283 53.327 52.037 0.011 0.000 0.966 117 A CB 0.215 19.215 19.000 0.001 0.000 1.053 117 A HN 2.375 nan 8.150 nan 0.000 0.510 118 G N -1.069 107.728 108.800 -0.006 0.000 2.600 118 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 118 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 118 G C -1.852 173.027 174.900 -0.036 0.000 1.408 118 G CA -0.587 44.509 45.100 -0.006 0.000 0.782 118 G HN 0.269 nan 8.290 nan 0.000 0.482 119 L N -0.264 120.945 121.223 -0.024 0.000 2.408 119 L HA 0.518 4.859 4.340 0.000 0.000 0.268 119 L C -0.545 176.265 176.870 -0.099 0.000 0.986 119 L CA -0.727 54.084 54.840 -0.049 0.000 0.820 119 L CB 2.368 44.495 42.059 0.112 0.000 1.303 119 L HN 0.350 nan 8.230 nan 0.000 0.411 120 L N 1.506 122.620 121.223 -0.182 0.000 3.202 120 L HA 0.190 4.531 4.340 0.000 0.000 0.278 120 L C 0.802 177.522 176.870 -0.250 0.000 1.268 120 L CA 0.135 54.864 54.840 -0.185 0.000 1.034 120 L CB 0.497 42.450 42.059 -0.177 0.000 1.407 120 L HN 0.637 nan 8.230 nan 0.000 0.581 121 S N -0.280 115.176 115.700 -0.407 0.000 2.589 121 S HA 0.809 5.279 4.470 0.000 0.000 0.265 121 S C 0.196 174.567 174.600 -0.381 0.000 1.342 121 S CA -0.032 57.758 58.200 -0.683 0.000 1.005 121 S CB 1.834 64.017 63.200 -1.696 0.000 0.909 121 S HN 0.279 nan 8.310 nan 0.000 0.555 122 A N 0.344 122.962 122.820 -0.337 0.000 2.602 122 A HA 0.799 5.119 4.320 0.000 0.000 0.290 122 A C -1.647 175.936 177.584 -0.002 0.000 1.114 122 A CA -0.807 51.200 52.037 -0.050 0.000 0.683 122 A CB 0.804 19.783 19.000 -0.035 0.000 1.281 122 A HN 0.651 nan 8.150 nan 0.000 0.416 123 F N -0.527 119.363 119.950 -0.099 0.000 2.593 123 F HA 0.638 5.165 4.527 0.000 0.000 0.320 123 F C 0.721 176.485 175.800 -0.059 0.000 1.060 123 F CA -0.337 57.635 58.000 -0.046 0.000 0.940 123 F CB 2.209 41.192 39.000 -0.028 0.000 1.268 123 F HN 0.544 nan 8.300 nan 0.000 0.475 124 I N -0.217 120.420 120.570 0.112 0.000 3.621 124 I HA 0.608 4.778 4.170 0.000 0.000 0.325 124 I C 0.009 176.159 176.117 0.055 0.000 1.554 124 I CA -0.556 60.768 61.300 0.040 0.000 1.053 124 I CB 0.217 38.220 38.000 0.005 0.000 1.302 124 I HN 0.428 nan 8.210 nan 0.000 0.518 125 A N 1.322 124.219 122.820 0.128 0.000 2.561 125 A HA 0.149 4.469 4.320 0.000 0.000 0.234 125 A C 0.051 177.685 177.584 0.083 0.000 1.055 125 A CA 0.509 52.613 52.037 0.112 0.000 0.756 125 A CB 0.040 19.138 19.000 0.164 0.000 0.986 125 A HN 0.526 nan 8.150 nan 0.000 0.505 126 D N 0.047 120.459 120.400 0.020 0.000 2.387 126 D HA 0.664 5.304 4.640 0.000 0.000 0.251 126 D C -0.335 176.025 176.300 0.100 0.000 1.141 126 D CA 0.580 54.560 54.000 -0.033 0.000 0.987 126 D CB 1.169 41.879 40.800 -0.149 0.000 1.116 126 D HN 0.487 nan 8.370 nan 0.000 0.491 127 F N -1.893 118.026 119.950 -0.052 0.000 2.745 127 F HA 0.617 5.143 4.527 -0.000 0.000 0.316 127 F C -1.335 174.425 175.800 -0.067 0.000 1.155 127 F CA -1.049 56.925 58.000 -0.043 0.000 0.937 127 F CB 0.837 39.812 39.000 -0.042 0.000 1.361 127 F HN 0.194 nan 8.300 nan 0.000 0.472 128 C N 1.440 120.815 119.300 0.124 0.000 2.667 128 C HA 0.896 5.356 4.460 0.000 0.000 0.323 128 C C -0.374 174.557 174.990 -0.099 0.000 1.214 128 C CA -0.908 58.048 59.018 -0.105 0.000 1.721 128 C CB 1.424 29.148 27.740 -0.027 0.000 2.275 128 C HN 0.860 nan 8.230 nan 0.000 0.491 129 I N -0.713 119.559 120.570 -0.497 0.000 2.686 129 I HA 0.869 5.040 4.170 0.000 0.000 0.295 129 I C -1.453 174.189 176.117 -0.792 0.000 1.114 129 I CA -0.459 60.619 61.300 -0.370 0.000 1.038 129 I CB 1.763 39.715 38.000 -0.081 0.000 1.238 129 I HN 0.532 nan 8.210 nan 0.000 0.420 130 F N 1.439 121.430 119.950 0.068 0.000 2.685 130 F HA 0.706 5.234 4.527 0.001 0.000 0.315 130 F C 0.913 176.742 175.800 0.048 0.000 1.126 130 F CA -0.577 57.453 58.000 0.050 0.000 0.950 130 F CB 2.265 41.291 39.000 0.044 0.000 1.360 130 F HN 0.615 nan 8.300 nan 0.000 0.469 131 G N -0.332 108.623 108.800 0.260 0.000 2.768 131 G HA2 0.350 4.310 3.960 0.000 0.000 0.201 131 G HA3 0.350 4.310 3.960 0.000 0.000 0.201 131 G C -0.518 174.456 174.900 0.123 0.000 1.089 131 G CA 0.131 45.322 45.100 0.152 0.000 0.787 131 G HN 0.309 nan 8.290 nan 0.000 0.547 132 V N 3.163 123.149 119.914 0.118 0.000 2.564 132 V HA 0.298 4.419 4.120 0.000 0.000 0.259 132 V C -2.473 173.632 176.094 0.018 0.000 0.936 132 V CA -1.382 60.956 62.300 0.064 0.000 0.867 132 V CB 1.379 33.234 31.823 0.053 0.000 1.076 132 V HN 0.155 nan 8.190 nan 0.000 0.476 133 P HA 0.428 nan 4.420 nan 0.000 0.275 133 P C -0.566 176.697 177.300 -0.062 0.000 1.228 133 P CA -0.012 63.017 63.100 -0.119 0.000 0.786 133 P CB 1.385 32.985 31.700 -0.166 0.000 0.927 134 E N 0.977 121.138 120.200 -0.066 0.000 2.317 134 E HA 0.399 4.749 4.350 0.000 0.000 0.270 134 E C -1.385 175.141 176.600 -0.124 0.000 0.899 134 E CA -0.739 55.634 56.400 -0.045 0.000 0.814 134 E CB 2.028 31.761 29.700 0.055 0.000 1.296 134 E HN 0.114 nan 8.360 nan 0.000 0.404 135 V N 4.923 124.716 119.914 -0.203 0.000 2.488 135 V HA 0.536 4.656 4.120 0.000 0.000 0.293 135 V C -0.299 175.591 176.094 -0.339 0.000 1.027 135 V CA -0.683 61.445 62.300 -0.287 0.000 0.862 135 V CB 1.087 32.804 31.823 -0.176 0.000 1.008 135 V HN 0.596 nan 8.190 nan 0.000 0.428 136 I N 1.537 121.774 120.570 -0.555 0.000 2.994 136 I HA 0.783 4.953 4.170 0.000 0.000 0.306 136 I C -1.265 174.630 176.117 -0.369 0.000 1.195 136 I CA -0.687 60.362 61.300 -0.420 0.000 1.001 136 I CB 3.046 40.818 38.000 -0.381 0.000 1.244 136 I HN 0.417 nan 8.210 nan 0.000 0.437 137 N N 1.988 120.575 118.700 -0.188 0.000 2.277 137 N HA 0.659 5.399 4.740 0.000 0.000 0.286 137 N C -1.353 174.127 175.510 -0.050 0.000 1.140 137 N CA -0.449 52.543 53.050 -0.098 0.000 0.799 137 N CB 2.378 40.821 38.487 -0.072 0.000 1.596 137 N HN 0.970 nan 8.380 nan 0.000 0.473 138 S N -0.511 115.181 115.700 -0.013 0.000 2.752 138 S HA 0.389 4.859 4.470 0.000 0.000 0.284 138 S C 0.226 174.831 174.600 0.009 0.000 1.189 138 S CA -0.694 57.507 58.200 0.000 0.000 0.835 138 S CB 1.845 65.053 63.200 0.014 0.000 1.192 138 S HN 0.413 nan 8.310 nan 0.000 0.506 139 K N 0.498 120.903 120.400 0.010 0.000 2.515 139 K HA 0.020 4.340 4.320 0.000 0.000 0.196 139 K C 1.167 177.777 176.600 0.018 0.000 1.038 139 K CA 1.528 57.821 56.287 0.011 0.000 0.967 139 K CB -0.364 32.141 32.500 0.008 0.000 0.780 139 K HN 0.811 nan 8.250 nan 0.000 0.483 140 T N -3.157 111.413 114.554 0.026 0.000 2.993 140 T HA 0.313 4.663 4.350 0.000 0.000 0.260 140 T C 0.430 175.159 174.700 0.049 0.000 0.939 140 T CA -0.429 61.691 62.100 0.032 0.000 0.886 140 T CB 0.341 69.226 68.868 0.030 0.000 1.209 140 T HN 0.022 nan 8.240 nan 0.000 0.518 141 I N 1.491 122.104 120.570 0.070 0.000 3.093 141 I HA 0.594 4.764 4.170 0.000 0.000 0.308 141 I C -1.781 174.410 176.117 0.123 0.000 1.303 141 I CA -0.926 60.446 61.300 0.119 0.000 0.975 141 I CB 2.327 40.435 38.000 0.180 0.000 1.286 141 I HN 0.303 nan 8.210 nan 0.000 0.459 142 S N 4.520 120.323 115.700 0.172 0.000 2.649 142 S HA 0.730 5.201 4.470 0.000 0.000 0.274 142 S C -1.080 173.652 174.600 0.220 0.000 1.176 142 S CA -0.630 57.633 58.200 0.106 0.000 0.988 142 S CB 1.145 64.372 63.200 0.045 0.000 1.071 142 S HN 0.673 nan 8.310 nan 0.000 0.478 143 F N -0.039 119.902 119.950 -0.015 0.000 2.635 143 F HA 0.883 5.410 4.527 0.000 0.000 0.314 143 F C -3.393 172.390 175.800 -0.028 0.000 1.119 143 F CA -1.922 56.067 58.000 -0.019 0.000 1.000 143 F CB 1.185 40.174 39.000 -0.018 0.000 1.278 143 F HN 0.408 nan 8.300 nan 0.000 0.446 144 P HA 0.753 nan 4.420 nan 0.000 0.285 144 P C -1.487 175.885 177.300 0.120 0.000 1.269 144 P CA -0.454 62.647 63.100 0.002 0.000 0.844 144 P CB 2.182 33.866 31.700 -0.027 0.000 1.094 145 A N 1.017 123.865 122.820 0.046 0.000 2.612 145 A HA 0.755 5.075 4.320 0.000 0.000 0.293 145 A C -0.901 176.625 177.584 -0.097 0.000 1.075 145 A CA -0.345 51.710 52.037 0.030 0.000 0.680 145 A CB 1.132 20.212 19.000 0.132 0.000 1.279 145 A HN 0.739 nan 8.150 nan 0.000 0.411 146 S N -0.453 115.172 115.700 -0.124 0.000 2.587 146 S HA 0.896 5.366 4.470 0.000 0.000 0.269 146 S C -0.713 173.872 174.600 -0.025 0.000 1.154 146 S CA -0.034 58.031 58.200 -0.226 0.000 0.824 146 S CB 1.549 64.281 63.200 -0.779 0.000 1.118 146 S HN 2.035 nan 8.310 nan 0.000 0.462 147 T N 0.018 114.638 114.554 0.111 0.000 2.802 147 T HA 0.765 5.115 4.350 0.000 0.000 0.311 147 T C -1.629 173.250 174.700 0.299 0.000 1.405 147 T CA 0.042 62.262 62.100 0.200 0.000 1.016 147 T CB 1.868 70.799 68.868 0.105 0.000 1.352 147 T HN 1.238 nan 8.240 nan 0.000 0.498 148 T N 0.535 115.208 114.554 0.198 0.000 2.885 148 T HA 0.637 4.988 4.350 0.000 0.000 0.322 148 T C 1.133 175.869 174.700 0.060 0.000 1.387 148 T CA 0.348 62.519 62.100 0.118 0.000 1.041 148 T CB 0.975 69.870 68.868 0.046 0.000 1.287 148 T HN 0.860 nan 8.240 nan 0.000 0.491 149 A N 1.813 124.655 122.820 0.036 0.000 2.024 149 A HA 0.206 4.526 4.320 0.000 0.000 0.220 149 A C 2.265 179.853 177.584 0.007 0.000 1.164 149 A CA 2.215 54.264 52.037 0.020 0.000 0.643 149 A CB -0.918 18.089 19.000 0.011 0.000 0.806 149 A HN 1.170 nan 8.150 nan 0.000 0.451 150 A N -0.736 122.082 122.820 -0.004 0.000 2.169 150 A HA 0.565 4.885 4.320 0.000 0.000 0.212 150 A C 1.351 178.932 177.584 -0.005 0.000 1.153 150 A CA 0.689 52.717 52.037 -0.015 0.000 0.756 150 A CB -0.720 18.257 19.000 -0.039 0.000 0.813 150 A HN 0.988 nan 8.150 nan 0.000 0.471 151 A N -0.386 122.443 122.820 0.015 0.000 2.477 151 A HA 0.497 4.817 4.320 0.000 0.000 0.246 151 A C 1.469 179.066 177.584 0.022 0.000 1.078 151 A CA 0.299 52.353 52.037 0.029 0.000 0.770 151 A CB 0.094 19.134 19.000 0.066 0.000 1.011 151 A HN 1.153 nan 8.150 nan 0.000 0.494 152 A N 1.369 124.200 122.820 0.018 0.000 2.178 152 A HA -0.100 4.220 4.320 0.000 0.000 0.218 152 A C 1.377 178.971 177.584 0.016 0.000 1.157 152 A CA 1.709 53.754 52.037 0.013 0.000 0.689 152 A CB -0.322 18.684 19.000 0.010 0.000 0.787 152 A HN 0.837 nan 8.150 nan 0.000 0.465 153 D N -0.783 119.631 120.400 0.024 0.000 2.249 153 D HA -0.076 4.564 4.640 0.000 0.000 0.205 153 D C 1.829 178.141 176.300 0.020 0.000 0.962 153 D CA 0.653 54.667 54.000 0.023 0.000 0.860 153 D CB -0.097 40.721 40.800 0.030 0.000 0.955 153 D HN 0.598 nan 8.370 nan 0.000 0.505 154 Q N 0.421 120.234 119.800 0.023 0.000 2.230 154 Q HA -0.053 4.288 4.340 0.000 0.000 0.202 154 Q C -0.768 175.240 176.000 0.013 0.000 0.963 154 Q CA 0.750 56.565 55.803 0.020 0.000 0.866 154 Q CB -0.568 28.184 28.738 0.024 0.000 0.931 154 Q HN 0.340 nan 8.270 nan 0.000 0.452 155 P HA -0.120 nan 4.420 nan 0.000 0.230 155 P C 0.542 177.846 177.300 0.005 0.000 1.158 155 P CA 1.074 64.177 63.100 0.006 0.000 0.769 155 P CB 0.064 31.766 31.700 0.004 0.000 0.807 156 Q N -0.341 119.462 119.800 0.006 0.000 2.403 156 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 156 Q C 0.394 176.397 176.000 0.005 0.000 0.932 156 Q CA 0.317 56.122 55.803 0.005 0.000 0.945 156 Q CB 0.281 29.022 28.738 0.004 0.000 1.045 156 Q HN 0.494 nan 8.270 nan 0.000 0.511 157 E N 0.311 120.516 120.200 0.007 0.000 2.222 157 E HA 0.528 4.878 4.350 0.000 0.000 0.272 157 E C -0.846 175.759 176.600 0.007 0.000 0.982 157 E CA -0.595 55.809 56.400 0.008 0.000 0.842 157 E CB 1.430 31.137 29.700 0.011 0.000 1.144 157 E HN 0.102 nan 8.360 nan 0.000 0.397 158 A N 1.224 124.048 122.820 0.007 0.000 2.346 158 A HA 0.656 4.976 4.320 0.000 0.000 0.252 158 A C -0.364 177.225 177.584 0.008 0.000 1.089 158 A CA 0.215 52.255 52.037 0.006 0.000 0.797 158 A CB 0.552 19.555 19.000 0.005 0.000 1.047 158 A HN 0.625 nan 8.150 nan 0.000 0.494 159 A N -1.258 121.567 122.820 0.008 0.000 2.602 159 A HA 0.685 5.005 4.320 0.000 0.000 0.290 159 A C 0.723 178.311 177.584 0.008 0.000 1.114 159 A CA 0.084 52.127 52.037 0.009 0.000 0.683 159 A CB 0.226 19.232 19.000 0.010 0.000 1.281 159 A HN 2.155 nan 8.150 nan 0.000 0.416 160 A N -0.535 122.290 122.820 0.009 0.000 2.131 160 A HA 0.308 4.628 4.320 0.000 0.000 0.220 160 A C 1.377 178.965 177.584 0.006 0.000 1.158 160 A CA 2.205 54.247 52.037 0.008 0.000 0.665 160 A CB -0.413 18.593 19.000 0.009 0.000 0.795 160 A HN 2.028 nan 8.150 nan 0.000 0.460 161 G N -1.894 106.910 108.800 0.006 0.000 4.299 161 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 161 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 161 G C 0.586 175.488 174.900 0.004 0.000 1.019 161 G CA 0.466 45.569 45.100 0.004 0.000 0.790 161 G HN 1.535 nan 8.290 nan 0.000 0.452 162 G N -0.409 108.394 108.800 0.004 0.000 2.787 162 G HA2 0.376 4.336 3.960 0.000 0.000 0.685 162 G HA3 0.376 4.336 3.960 0.000 0.000 0.685 162 G C 0.299 175.201 174.900 0.004 0.000 1.437 162 G CA -0.337 44.765 45.100 0.003 0.000 0.872 162 G HN 1.510 nan 8.290 nan 0.000 0.566 163 A N 0.495 123.317 122.820 0.004 0.000 2.445 163 A HA 0.794 5.114 4.320 0.000 0.000 0.242 163 A C 1.737 179.321 177.584 0.001 0.000 1.075 163 A CA 0.946 52.985 52.037 0.004 0.000 0.777 163 A CB 0.635 19.637 19.000 0.004 0.000 1.013 163 A HN 2.531 nan 8.150 nan 0.000 0.493 164 A N 1.425 124.246 122.820 0.001 0.000 2.066 164 A HA 0.380 4.700 4.320 0.000 0.000 0.218 164 A C 1.904 179.487 177.584 -0.003 0.000 1.157 164 A CA 1.351 53.386 52.037 -0.002 0.000 0.670 164 A CB -0.997 18.001 19.000 -0.003 0.000 0.804 164 A HN 2.682 nan 8.150 nan 0.000 0.453 165 G N -2.169 106.630 108.800 -0.002 0.000 2.225 165 G HA2 0.016 3.976 3.960 0.000 0.000 0.267 165 G HA3 0.016 3.976 3.960 0.000 0.000 0.267 165 G C 0.586 175.484 174.900 -0.004 0.000 1.024 165 G CA 0.661 45.759 45.100 -0.002 0.000 0.784 165 G HN 1.691 nan 8.290 nan 0.000 0.507 166 A N -1.467 121.350 122.820 -0.005 0.000 2.630 166 A HA 0.845 5.166 4.320 0.000 0.000 0.287 166 A C 1.163 178.741 177.584 -0.010 0.000 1.040 166 A CA 1.188 53.220 52.037 -0.008 0.000 0.971 166 A CB 0.093 19.087 19.000 -0.010 0.000 1.241 166 A HN 2.092 nan 8.150 nan 0.000 0.558 167 A N 0.395 123.211 122.820 -0.007 0.000 2.448 167 A HA 0.603 4.923 4.320 0.000 0.000 0.239 167 A C 1.023 178.601 177.584 -0.011 0.000 1.080 167 A CA 0.431 52.464 52.037 -0.007 0.000 0.779 167 A CB -0.122 18.878 19.000 -0.001 0.000 1.026 167 A HN 1.562 nan 8.150 nan 0.000 0.499 168 A N 0.492 123.303 122.820 -0.015 0.000 2.292 168 A HA 0.626 4.946 4.320 0.000 0.000 0.265 168 A C 0.773 178.349 177.584 -0.012 0.000 1.133 168 A CA 0.247 52.272 52.037 -0.019 0.000 0.807 168 A CB -0.206 18.777 19.000 -0.029 0.000 1.102 168 A HN 1.845 nan 8.150 nan 0.000 0.502 169 G N -2.314 106.478 108.800 -0.014 0.000 2.568 169 G HA2 0.635 4.595 3.960 0.000 0.000 0.313 169 G HA3 0.635 4.595 3.960 0.000 0.000 0.313 169 G C -0.091 174.804 174.900 -0.009 0.000 1.227 169 G CA -0.143 44.952 45.100 -0.009 0.000 0.979 169 G HN 1.478 nan 8.290 nan 0.000 0.486 170 A N -0.240 122.577 122.820 -0.004 0.000 2.545 170 A HA 0.529 4.849 4.320 0.000 0.000 0.253 170 A C 1.541 179.120 177.584 -0.008 0.000 1.074 170 A CA 1.090 53.125 52.037 -0.002 0.000 0.760 170 A CB -0.622 18.380 19.000 0.003 0.000 1.005 170 A HN 2.651 nan 8.150 nan 0.000 0.506 171 A N 1.882 124.694 122.820 -0.012 0.000 2.771 171 A HA -0.006 4.314 4.320 0.000 0.000 0.294 171 A C 1.171 178.742 177.584 -0.022 0.000 1.500 171 A CA 1.610 53.636 52.037 -0.018 0.000 0.829 171 A CB -1.566 17.427 19.000 -0.012 0.000 0.998 171 A HN 2.551 nan 8.150 nan 0.000 0.526 172 G N -1.937 106.849 108.800 -0.024 0.000 4.831 172 G HA2 0.592 4.552 3.960 0.000 0.000 0.231 172 G HA3 0.592 4.552 3.960 0.000 0.000 0.231 172 G C 0.380 175.262 174.900 -0.030 0.000 1.006 172 G CA 0.600 45.686 45.100 -0.024 0.000 0.792 172 G HN 1.569 nan 8.290 nan 0.000 0.546 173 G N -0.288 108.487 108.800 -0.041 0.000 4.658 173 G HA2 0.421 4.382 3.960 0.000 0.000 0.279 173 G HA3 0.421 4.382 3.960 0.000 0.000 0.279 173 G C 0.707 175.569 174.900 -0.063 0.000 0.997 173 G CA 0.632 45.702 45.100 -0.051 0.000 0.765 173 G HN 0.781 nan 8.290 nan 0.000 0.442 174 A N 0.651 123.438 122.820 -0.056 0.000 2.711 174 A HA 0.622 4.942 4.320 0.000 0.000 0.242 174 A C 1.479 179.032 177.584 -0.052 0.000 1.607 174 A CA 0.762 52.763 52.037 -0.059 0.000 1.370 174 A CB -0.434 18.536 19.000 -0.049 0.000 0.934 174 A HN 0.939 nan 8.150 nan 0.000 0.628 175 A N -0.699 122.088 122.820 -0.054 0.000 2.585 175 A HA 0.669 4.989 4.320 0.000 0.000 0.266 175 A C 1.053 178.611 177.584 -0.044 0.000 1.178 175 A CA 0.557 52.568 52.037 -0.043 0.000 0.966 175 A CB -0.281 18.697 19.000 -0.037 0.000 1.170 175 A HN 1.131 nan 8.150 nan 0.000 0.558 176 A N 0.419 123.204 122.820 -0.058 0.000 2.425 176 A HA 0.623 4.943 4.320 0.000 0.000 0.242 176 A C 0.935 178.502 177.584 -0.029 0.000 1.077 176 A CA 0.395 52.401 52.037 -0.051 0.000 0.781 176 A CB -0.076 18.873 19.000 -0.086 0.000 1.020 176 A HN 1.387 nan 8.150 nan 0.000 0.494 177 A N 0.465 123.281 122.820 -0.008 0.000 2.267 177 A HA 0.748 5.068 4.320 0.000 0.000 0.271 177 A C 0.655 178.254 177.584 0.024 0.000 1.131 177 A CA 0.223 52.263 52.037 0.006 0.000 0.818 177 A CB 0.201 19.206 19.000 0.009 0.000 1.118 177 A HN 2.142 nan 8.150 nan 0.000 0.501 178 G N -3.513 105.302 108.800 0.024 0.000 2.682 178 G HA2 0.589 4.549 3.960 0.000 0.000 0.290 178 G HA3 0.589 4.549 3.960 0.000 0.000 0.290 178 G C 0.024 174.941 174.900 0.027 0.000 1.425 178 G CA 0.181 45.298 45.100 0.029 0.000 0.807 178 G HN 1.443 nan 8.290 nan 0.000 0.482 179 A N -0.545 122.290 122.820 0.026 0.000 2.276 179 A HA 0.571 4.891 4.320 0.000 0.000 0.212 179 A C 1.709 179.299 177.584 0.011 0.000 1.230 179 A CA 1.307 53.343 52.037 -0.001 0.000 0.844 179 A CB -0.956 18.034 19.000 -0.018 0.000 0.860 179 A HN 2.671 nan 8.150 nan 0.000 0.486 180 A N -1.404 121.443 122.820 0.045 0.000 2.869 180 A HA -0.206 4.114 4.320 0.000 0.000 0.280 180 A C 0.618 178.190 177.584 -0.020 0.000 1.458 180 A CA 1.701 53.765 52.037 0.046 0.000 0.776 180 A CB -2.039 17.046 19.000 0.141 0.000 1.028 180 A HN 0.683 nan 8.150 nan 0.000 0.547 181 E N -2.183 118.024 120.200 0.012 0.000 2.932 181 E HA 0.078 4.428 4.350 0.000 0.000 0.275 181 E C 1.444 178.086 176.600 0.071 0.000 1.151 181 E CA 0.197 56.628 56.400 0.051 0.000 1.978 181 E CB -0.137 29.597 29.700 0.057 0.000 2.499 181 E HN 0.972 nan 8.360 nan 0.000 1.028 182 I N -0.257 120.341 120.570 0.046 0.000 3.564 182 I HA 0.128 4.298 4.170 0.000 0.000 0.294 182 I C 1.184 177.321 176.117 0.033 0.000 1.289 182 I CA 0.369 61.691 61.300 0.037 0.000 1.325 182 I CB 0.023 38.034 38.000 0.019 0.000 1.039 182 I HN 0.014 nan 8.210 nan 0.000 0.474 183 C N -0.030 119.300 119.300 0.050 0.000 2.688 183 C HA 0.356 4.816 4.460 0.000 0.000 0.297 183 C C 1.211 176.291 174.990 0.150 0.000 1.308 183 C CA -0.133 58.919 59.018 0.057 0.000 1.726 183 C CB -1.663 26.093 27.740 0.026 0.000 1.982 183 C HN 0.752 nan 8.230 nan 0.000 0.604 184 F N -1.343 118.591 119.950 -0.026 0.000 2.495 184 F HA 0.265 4.792 4.527 0.000 0.000 0.326 184 F C 1.589 177.382 175.800 -0.011 0.000 0.815 184 F CA 0.227 58.216 58.000 -0.019 0.000 1.045 184 F CB -0.139 38.850 39.000 -0.018 0.000 0.946 184 F HN -0.066 nan 8.300 nan 0.000 0.683 185 L N 1.930 123.276 121.223 0.206 0.000 1.994 185 L HA -0.090 4.250 4.340 0.000 0.000 0.208 185 L C -0.485 176.406 176.870 0.035 0.000 1.071 185 L CA 1.451 56.365 54.840 0.124 0.000 0.745 185 L CB -1.880 40.243 42.059 0.107 0.000 0.892 185 L HN 0.122 nan 8.230 nan 0.000 0.431 186 P HA -0.121 nan 4.420 nan 0.000 0.225 186 P C 0.959 178.238 177.300 -0.035 0.000 1.156 186 P CA 1.208 64.305 63.100 -0.005 0.000 0.787 186 P CB 0.064 31.763 31.700 -0.002 0.000 0.802 187 E N -0.044 120.114 120.200 -0.069 0.000 2.435 187 E HA 0.191 4.541 4.350 0.000 0.000 0.195 187 E C 0.860 177.364 176.600 -0.159 0.000 1.029 187 E CA 0.325 56.657 56.400 -0.114 0.000 0.865 187 E CB -0.337 29.274 29.700 -0.148 0.000 0.833 187 E HN 0.085 nan 8.360 nan 0.000 0.510 188 A N 0.968 123.694 122.820 -0.156 0.000 2.665 188 A HA -0.314 4.006 4.320 0.000 0.000 0.301 188 A C 1.633 179.008 177.584 -0.348 0.000 1.509 188 A CA 0.781 52.714 52.037 -0.173 0.000 0.789 188 A CB -1.931 17.021 19.000 -0.080 0.000 1.024 188 A HN 0.426 nan 8.150 nan 0.000 0.460 189 A N -0.855 121.537 122.820 -0.713 0.000 1.883 189 A HA 0.266 4.586 4.320 0.000 0.000 0.217 189 A C 3.042 180.297 177.584 -0.548 0.000 1.186 189 A CA 2.686 54.288 52.037 -0.725 0.000 0.624 189 A CB -1.043 17.358 19.000 -0.997 0.000 0.822 189 A HN 2.758 nan 8.150 nan 0.000 0.444 190 G N -1.211 107.212 108.800 -0.627 0.000 2.746 190 G HA2 -0.122 3.838 3.960 0.000 0.000 0.236 190 G HA3 -0.122 3.838 3.960 0.000 0.000 0.236 190 G C 0.901 175.843 174.900 0.070 0.000 1.172 190 G CA 1.403 46.482 45.100 -0.035 0.000 0.736 190 G HN 1.846 nan 8.290 nan 0.000 0.519 191 A N 0.814 123.619 122.820 -0.024 0.000 2.366 191 A HA 0.788 5.108 4.320 0.000 0.000 0.250 191 A C 1.207 178.820 177.584 0.049 0.000 1.099 191 A CA 1.090 53.129 52.037 0.003 0.000 0.794 191 A CB -0.003 18.983 19.000 -0.024 0.000 1.056 191 A HN 2.242 nan 8.150 nan 0.000 0.499 192 A N -0.406 122.421 122.820 0.011 0.000 2.492 192 A HA 0.435 4.755 4.320 0.000 0.000 0.236 192 A C 1.150 178.727 177.584 -0.012 0.000 1.078 192 A CA 0.364 52.403 52.037 0.002 0.000 0.773 192 A CB -0.354 18.618 19.000 -0.047 0.000 1.023 192 A HN 2.115 nan 8.150 nan 0.000 0.504 193 A N 1.243 124.002 122.820 -0.102 0.000 2.426 193 A HA 0.442 4.762 4.320 0.000 0.000 0.247 193 A C 1.497 178.877 177.584 -0.340 0.000 1.389 193 A CA 0.918 52.755 52.037 -0.334 0.000 1.129 193 A CB -1.320 17.200 19.000 -0.801 0.000 0.928 193 A HN 1.435 nan 8.150 nan 0.000 0.557 194 A N 0.486 123.241 122.820 -0.108 0.000 1.909 194 A HA 0.012 4.332 4.320 0.000 0.000 0.215 194 A C 1.658 179.236 177.584 -0.010 0.000 1.392 194 A CA 1.394 53.431 52.037 0.001 0.000 0.599 194 A CB -0.576 18.567 19.000 0.239 0.000 1.029 194 A HN 0.389 nan 8.150 nan 0.000 0.480 195 D N 0.154 120.677 120.400 0.205 0.000 2.178 195 D HA -0.089 4.551 4.640 0.000 0.000 0.202 195 D C 1.451 177.844 176.300 0.155 0.000 0.974 195 D CA 1.005 55.168 54.000 0.272 0.000 0.841 195 D CB -0.380 40.553 40.800 0.221 0.000 0.953 195 D HN 0.339 nan 8.370 nan 0.000 0.478 196 N N 0.408 119.129 118.700 0.034 0.000 2.459 196 N HA -0.006 4.734 4.740 0.000 0.000 0.181 196 N C 1.561 177.013 175.510 -0.097 0.000 1.046 196 N CA 0.642 53.696 53.050 0.007 0.000 0.904 196 N CB -0.082 38.432 38.487 0.045 0.000 0.964 196 N HN 0.106 nan 8.380 nan 0.000 0.444 197 A N 0.002 122.626 122.820 -0.326 0.000 1.972 197 A HA -0.053 4.268 4.320 0.000 0.000 0.219 197 A C 1.715 178.906 177.584 -0.656 0.000 1.169 197 A CA 0.954 52.617 52.037 -0.622 0.000 0.635 197 A CB -0.645 17.725 19.000 -1.050 0.000 0.810 197 A HN 0.213 nan 8.150 nan 0.000 0.446 198 F N -1.131 118.754 119.950 -0.108 0.000 2.335 198 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 198 F C 2.729 178.508 175.800 -0.035 0.000 1.091 198 F CA 1.255 59.217 58.000 -0.064 0.000 1.399 198 F CB -0.667 38.311 39.000 -0.036 0.000 1.067 198 F HN 0.176 nan 8.300 nan 0.000 0.520 199 T N 0.478 115.089 114.554 0.096 0.000 2.788 199 T HA -0.122 4.228 4.350 0.000 0.000 0.268 199 T C 2.028 176.725 174.700 -0.005 0.000 1.044 199 T CA 1.349 63.476 62.100 0.045 0.000 1.139 199 T CB -0.327 68.567 68.868 0.043 0.000 0.867 199 T HN 0.159 nan 8.240 nan 0.000 0.454 200 L N -0.036 121.162 121.223 -0.041 0.000 2.005 200 L HA 0.008 4.348 4.340 0.000 0.000 0.207 200 L C 3.093 179.886 176.870 -0.128 0.000 1.072 200 L CA 1.452 56.240 54.840 -0.086 0.000 0.744 200 L CB -0.456 41.543 42.059 -0.100 0.000 0.895 200 L HN 0.145 nan 8.230 nan 0.000 0.433 201 R N -0.985 119.435 120.500 -0.132 0.000 2.096 201 R HA -0.166 4.174 4.340 0.000 0.000 0.235 201 R C 2.382 178.652 176.300 -0.050 0.000 1.127 201 R CA 1.888 57.927 56.100 -0.102 0.000 0.968 201 R CB -0.529 29.713 30.300 -0.096 0.000 0.861 201 R HN 0.272 nan 8.270 nan 0.000 0.440 202 T N -0.685 113.860 114.554 -0.014 0.000 2.896 202 T HA -0.012 4.338 4.350 0.000 0.000 0.263 202 T C 1.837 176.511 174.700 -0.043 0.000 1.050 202 T CA 1.242 63.338 62.100 -0.008 0.000 1.140 202 T CB -0.200 68.682 68.868 0.023 0.000 0.877 202 T HN 0.468 nan 8.240 nan 0.000 0.457 203 G N 1.391 110.156 108.800 -0.058 0.000 2.421 203 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 203 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 203 G C 1.527 176.358 174.900 -0.114 0.000 1.171 203 G CA 0.719 45.774 45.100 -0.075 0.000 0.775 203 G HN 0.513 nan 8.290 nan 0.000 0.543 204 L N -0.101 121.016 121.223 -0.176 0.000 2.042 204 L HA -0.194 4.146 4.340 0.000 0.000 0.210 204 L C 3.219 180.002 176.870 -0.145 0.000 1.076 204 L CA 1.549 56.234 54.840 -0.258 0.000 0.749 204 L CB -0.442 41.346 42.059 -0.452 0.000 0.893 204 L HN 0.314 nan 8.230 nan 0.000 0.432 205 Q N -0.724 119.020 119.800 -0.093 0.000 2.046 205 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 205 Q C 2.238 178.210 176.000 -0.046 0.000 0.975 205 Q CA 1.116 56.894 55.803 -0.042 0.000 0.836 205 Q CB -0.058 28.668 28.738 -0.020 0.000 0.896 205 Q HN 0.403 nan 8.270 nan 0.000 0.428 206 E N 0.243 120.406 120.200 -0.061 0.000 2.077 206 E HA -0.141 4.210 4.350 0.000 0.000 0.193 206 E C 2.194 178.723 176.600 -0.119 0.000 0.989 206 E CA 0.967 57.321 56.400 -0.076 0.000 0.800 206 E CB -0.080 29.578 29.700 -0.070 0.000 0.746 206 E HN 0.163 nan 8.360 nan 0.000 0.452 207 V N 1.531 121.368 119.914 -0.129 0.000 2.358 207 V HA -0.231 3.889 4.120 0.000 0.000 0.246 207 V C 2.458 178.452 176.094 -0.166 0.000 1.047 207 V CA 1.705 63.886 62.300 -0.198 0.000 1.035 207 V CB -0.814 30.950 31.823 -0.100 0.000 0.658 207 V HN 0.236 nan 8.190 nan 0.000 0.452 208 A N 0.076 122.881 122.820 -0.025 0.000 1.902 208 A HA -0.244 4.076 4.320 0.000 0.000 0.217 208 A C 2.362 179.967 177.584 0.034 0.000 1.181 208 A CA 1.934 54.010 52.037 0.064 0.000 0.623 208 A CB -0.515 18.520 19.000 0.058 0.000 0.818 208 A HN 0.506 nan 8.150 nan 0.000 0.443 209 R N -0.771 119.718 120.500 -0.018 0.000 2.105 209 R HA -0.079 4.261 4.340 0.000 0.000 0.239 209 R C 2.131 178.400 176.300 -0.053 0.000 1.135 209 R CA 1.544 57.632 56.100 -0.020 0.000 0.967 209 R CB -0.253 30.030 30.300 -0.028 0.000 0.861 209 R HN 0.452 nan 8.270 nan 0.000 0.442 210 R N -0.602 119.805 120.500 -0.155 0.000 2.339 210 R HA -0.050 4.290 4.340 0.000 0.000 0.199 210 R C 0.400 176.541 176.300 -0.265 0.000 1.018 210 R CA 0.779 56.730 56.100 -0.248 0.000 1.036 210 R CB 0.247 30.326 30.300 -0.367 0.000 0.899 210 R HN 0.392 nan 8.270 nan 0.000 0.473 211 Y N -0.096 120.207 120.300 0.005 0.000 2.716 211 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 211 Y C 0.026 175.934 175.900 0.014 0.000 1.141 211 Y CA -0.910 57.195 58.100 0.008 0.000 1.168 211 Y CB 0.502 38.966 38.460 0.008 0.000 1.189 211 Y HN 0.023 nan 8.280 nan 0.000 0.549 212 N N 0.371 119.149 118.700 0.130 0.000 2.725 212 N HA -0.195 4.545 4.740 0.000 0.000 0.249 212 N C -0.244 175.320 175.510 0.090 0.000 1.103 212 N CA 0.989 54.092 53.050 0.088 0.000 0.707 212 N CB -1.081 37.453 38.487 0.079 0.000 1.043 212 N HN 0.502 nan 8.380 nan 0.000 0.553 213 A N -0.343 122.537 122.820 0.100 0.000 2.507 213 A HA 0.927 5.247 4.320 0.000 0.000 0.284 213 A C -0.290 177.349 177.584 0.092 0.000 1.281 213 A CA -0.662 51.435 52.037 0.101 0.000 0.744 213 A CB 1.680 20.745 19.000 0.110 0.000 1.332 213 A HN 0.228 nan 8.150 nan 0.000 0.454 214 I N -3.790 116.847 120.570 0.111 0.000 3.095 214 I HA 0.882 5.052 4.170 0.000 0.000 0.310 214 I C -0.416 175.776 176.117 0.125 0.000 1.196 214 I CA -0.825 60.541 61.300 0.110 0.000 0.985 214 I CB 1.202 39.276 38.000 0.124 0.000 1.250 214 I HN 1.077 nan 8.210 nan 0.000 0.446 215 A N 2.195 125.079 122.820 0.107 0.000 2.469 215 A HA 0.942 5.262 4.320 0.000 0.000 0.299 215 A C -0.504 177.163 177.584 0.139 0.000 1.098 215 A CA -0.116 51.989 52.037 0.114 0.000 0.737 215 A CB 1.698 20.715 19.000 0.029 0.000 1.312 215 A HN 1.293 nan 8.150 nan 0.000 0.414 216 S N -0.870 114.938 115.700 0.181 0.000 2.625 216 S HA 0.749 5.219 4.470 0.000 0.000 0.271 216 S C -0.197 174.508 174.600 0.175 0.000 1.161 216 S CA 0.055 58.361 58.200 0.176 0.000 0.820 216 S CB 1.418 64.760 63.200 0.236 0.000 1.137 216 S HN 2.119 nan 8.310 nan 0.000 0.470 217 A N -0.098 122.803 122.820 0.135 0.000 2.589 217 A HA 0.780 5.100 4.320 0.000 0.000 0.283 217 A C 0.821 178.467 177.584 0.103 0.000 1.187 217 A CA 0.079 52.186 52.037 0.117 0.000 0.957 217 A CB -0.608 18.439 19.000 0.078 0.000 1.175 217 A HN 1.619 nan 8.150 nan 0.000 0.532 218 A N 0.528 123.419 122.820 0.117 0.000 2.505 218 A HA 0.464 4.784 4.320 0.000 0.000 0.271 218 A C 1.529 179.166 177.584 0.088 0.000 1.112 218 A CA 0.477 52.574 52.037 0.099 0.000 0.781 218 A CB -0.165 18.900 19.000 0.108 0.000 1.059 218 A HN 1.326 nan 8.150 nan 0.000 0.508 219 A N 2.761 125.622 122.820 0.069 0.000 2.024 219 A HA 0.214 4.535 4.320 0.000 0.000 0.220 219 A C 1.503 179.118 177.584 0.050 0.000 1.164 219 A CA 1.865 53.936 52.037 0.057 0.000 0.643 219 A CB -0.077 18.958 19.000 0.057 0.000 0.806 219 A HN 1.991 nan 8.150 nan 0.000 0.451 220 A N -1.734 121.119 122.820 0.056 0.000 2.992 220 A HA 0.656 4.976 4.320 0.000 0.000 0.263 220 A C 1.186 178.808 177.584 0.064 0.000 0.928 220 A CA 0.673 52.741 52.037 0.052 0.000 1.061 220 A CB -0.450 18.575 19.000 0.041 0.000 1.173 220 A HN 0.944 nan 8.150 nan 0.000 0.482 221 A N -0.166 122.712 122.820 0.097 0.000 2.032 221 A HA 0.366 4.686 4.320 0.000 0.000 0.221 221 A C 1.268 178.922 177.584 0.116 0.000 1.165 221 A CA 1.817 53.935 52.037 0.136 0.000 0.645 221 A CB -0.123 19.052 19.000 0.291 0.000 0.807 221 A HN 1.860 nan 8.150 nan 0.000 0.453 222 A N -2.289 120.594 122.820 0.106 0.000 2.549 222 A HA 0.711 5.031 4.320 0.000 0.000 0.297 222 A C -0.024 177.593 177.584 0.054 0.000 1.061 222 A CA -0.112 51.974 52.037 0.081 0.000 0.690 222 A CB 0.480 19.549 19.000 0.116 0.000 1.287 222 A HN 1.372 nan 8.150 nan 0.000 0.402 223 A N 0.500 123.345 122.820 0.041 0.000 2.346 223 A HA 0.653 4.973 4.320 0.000 0.000 0.252 223 A C 1.325 178.925 177.584 0.028 0.000 1.089 223 A CA 0.640 52.695 52.037 0.031 0.000 0.797 223 A CB -0.445 18.570 19.000 0.026 0.000 1.047 223 A HN 2.772 nan 8.150 nan 0.000 0.494 224 A N -1.637 121.196 122.820 0.021 0.000 2.798 224 A HA 0.188 4.508 4.320 0.000 0.000 0.282 224 A C 0.716 178.309 177.584 0.014 0.000 1.464 224 A CA 1.910 53.957 52.037 0.016 0.000 0.844 224 A CB -1.944 17.064 19.000 0.015 0.000 1.006 224 A HN 2.743 nan 8.150 nan 0.000 0.577 225 A N -2.040 120.789 122.820 0.016 0.000 2.583 225 A HA 1.017 5.337 4.320 0.000 0.000 0.289 225 A C 0.333 177.920 177.584 0.004 0.000 1.151 225 A CA 0.180 52.222 52.037 0.009 0.000 0.695 225 A CB -0.129 18.881 19.000 0.017 0.000 1.290 225 A HN 2.190 nan 8.150 nan 0.000 0.419 226 A N -0.864 121.949 122.820 -0.011 0.000 2.387 226 A HA 0.669 4.989 4.320 0.000 0.000 0.251 226 A C 0.688 178.261 177.584 -0.018 0.000 1.113 226 A CA 0.593 52.616 52.037 -0.024 0.000 0.794 226 A CB -0.126 18.844 19.000 -0.050 0.000 1.069 226 A HN 2.432 nan 8.150 nan 0.000 0.506 227 G N -2.856 105.926 108.800 -0.030 0.000 2.682 227 G HA2 0.627 4.588 3.960 0.000 0.000 0.290 227 G HA3 0.627 4.588 3.960 0.000 0.000 0.290 227 G C -0.384 174.491 174.900 -0.041 0.000 1.425 227 G CA -0.002 45.088 45.100 -0.015 0.000 0.807 227 G HN 1.591 nan 8.290 nan 0.000 0.482 228 A N 0.338 123.152 122.820 -0.011 0.000 3.048 228 A HA 0.580 4.900 4.320 0.000 0.000 0.264 228 A C 1.221 178.801 177.584 -0.007 0.000 1.796 228 A CA 0.507 52.540 52.037 -0.007 0.000 1.445 228 A CB -1.019 18.011 19.000 0.050 0.000 1.074 228 A HN 1.463 nan 8.150 nan 0.000 0.621 229 G N 0.276 109.032 108.800 -0.073 0.000 2.664 229 G HA2 0.360 4.320 3.960 0.000 0.000 0.242 229 G HA3 0.360 4.320 3.960 0.000 0.000 0.242 229 G C 0.658 175.534 174.900 -0.041 0.000 1.225 229 G CA 0.380 45.418 45.100 -0.103 0.000 0.849 229 G HN 1.204 nan 8.290 nan 0.000 0.581 230 S N -0.808 114.943 115.700 0.086 0.000 2.740 230 S HA 0.247 4.717 4.470 0.000 0.000 0.244 230 S C 0.125 174.904 174.600 0.298 0.000 1.101 230 S CA -0.619 57.714 58.200 0.222 0.000 1.123 230 S CB -0.573 62.791 63.200 0.273 0.000 1.012 230 S HN 0.695 nan 8.310 nan 0.000 0.491 231 H N 2.255 121.359 119.070 0.058 0.000 2.929 231 H HA 0.376 4.933 4.556 0.000 0.000 0.358 231 H C 0.715 175.924 175.328 -0.197 0.000 1.111 231 H CA 0.612 56.639 56.048 -0.034 0.000 1.409 231 H CB 0.581 30.334 29.762 -0.015 0.000 1.373 231 H HN 0.677 nan 8.280 nan 0.000 0.610 232 S N 2.126 117.713 115.700 -0.188 0.000 2.638 232 S HA 0.612 5.082 4.470 0.000 0.000 0.274 232 S C -0.720 173.769 174.600 -0.184 0.000 1.157 232 S CA -1.110 56.781 58.200 -0.515 0.000 0.826 232 S CB 1.568 63.945 63.200 -1.371 0.000 1.139 232 S HN 0.674 nan 8.310 nan 0.000 0.474 233 I N -2.464 117.948 120.570 -0.263 0.000 2.608 233 I HA 0.881 5.051 4.170 0.000 0.000 0.295 233 I C -1.996 173.933 176.117 -0.313 0.000 1.049 233 I CA -0.878 60.355 61.300 -0.111 0.000 1.063 233 I CB 1.626 39.578 38.000 -0.080 0.000 1.248 233 I HN 0.753 nan 8.210 nan 0.000 0.424 234 W N 3.512 124.818 121.300 0.011 0.000 3.022 234 W HA 0.669 5.329 4.660 -0.000 0.000 0.335 234 W C -1.027 175.502 176.519 0.016 0.000 1.133 234 W CA 0.119 57.486 57.345 0.037 0.000 1.219 234 W CB 2.005 31.537 29.460 0.120 0.000 1.409 234 W HN 0.616 nan 8.180 nan 0.000 0.507 235 D N 0.621 120.963 120.400 -0.095 0.000 2.653 235 D HA 0.664 5.304 4.640 0.000 0.000 0.258 235 D C -1.962 173.870 176.300 -0.779 0.000 1.252 235 D CA -0.375 53.275 54.000 -0.583 0.000 0.777 235 D CB 2.187 42.811 40.800 -0.293 0.000 1.339 235 D HN 0.061 nan 8.370 nan 0.000 0.422 236 V N 0.264 119.559 119.914 -1.032 0.000 2.925 236 V HA 1.020 5.140 4.120 0.000 0.000 0.311 236 V C 0.379 176.205 176.094 -0.446 0.000 1.104 236 V CA -0.241 61.600 62.300 -0.765 0.000 0.954 236 V CB 1.806 32.970 31.823 -1.098 0.000 1.022 236 V HN 0.776 nan 8.190 nan 0.000 0.427 237 G N 1.294 109.943 108.800 -0.251 0.000 2.646 237 G HA2 0.933 4.893 3.960 0.000 0.000 0.291 237 G HA3 0.933 4.893 3.960 0.000 0.000 0.291 237 G C -1.470 173.380 174.900 -0.083 0.000 1.445 237 G CA 0.003 45.012 45.100 -0.152 0.000 0.814 237 G HN 1.336 nan 8.290 nan 0.000 0.495 238 A N -0.951 121.835 122.820 -0.057 0.000 2.606 238 A HA 0.911 5.231 4.320 0.000 0.000 0.293 238 A C 0.712 178.281 177.584 -0.024 0.000 1.082 238 A CA 0.464 52.483 52.037 -0.030 0.000 0.685 238 A CB 0.937 19.928 19.000 -0.015 0.000 1.284 238 A HN 2.722 nan 8.150 nan 0.000 0.408 239 A N -0.469 122.341 122.820 -0.016 0.000 2.765 239 A HA 0.254 4.574 4.320 0.000 0.000 0.286 239 A C 2.090 179.664 177.584 -0.017 0.000 1.457 239 A CA 2.454 54.483 52.037 -0.013 0.000 0.899 239 A CB -1.746 17.249 19.000 -0.008 0.000 0.983 239 A HN 3.158 nan 8.150 nan 0.000 0.584 240 G N -3.374 105.412 108.800 -0.023 0.000 2.141 240 G HA2 0.170 4.130 3.960 0.000 0.000 0.231 240 G HA3 0.170 4.130 3.960 0.000 0.000 0.231 240 G C 0.707 175.589 174.900 -0.030 0.000 0.984 240 G CA 1.238 46.323 45.100 -0.025 0.000 0.660 240 G HN 2.854 nan 8.290 nan 0.000 0.525 241 T N -2.071 112.462 114.554 -0.035 0.000 2.906 241 T HA 0.637 4.988 4.350 0.000 0.000 0.295 241 T C -0.207 174.458 174.700 -0.058 0.000 1.061 241 T CA -0.375 61.703 62.100 -0.037 0.000 1.000 241 T CB 2.228 71.082 68.868 -0.024 0.000 1.103 241 T HN 0.367 nan 8.240 nan 0.000 0.486 242 N N 0.580 119.244 118.700 -0.060 0.000 2.454 242 N HA 0.249 4.989 4.740 0.000 0.000 0.254 242 N C 0.559 176.027 175.510 -0.070 0.000 1.228 242 N CA 0.177 53.176 53.050 -0.085 0.000 0.900 242 N CB 1.228 39.683 38.487 -0.053 0.000 1.089 242 N HN 0.894 nan 8.380 nan 0.000 0.449 243 A N 3.373 126.120 122.820 -0.121 0.000 2.469 243 A HA 0.226 4.546 4.320 0.000 0.000 0.245 243 A C 0.537 178.181 177.584 0.099 0.000 1.221 243 A CA -0.272 51.731 52.037 -0.056 0.000 0.946 243 A CB -0.008 18.926 19.000 -0.110 0.000 1.049 243 A HN 0.566 nan 8.150 nan 0.000 0.529 244 F N 0.159 120.038 119.950 -0.119 0.000 2.714 244 F HA 0.431 4.958 4.527 0.000 0.000 0.294 244 F C 1.532 177.295 175.800 -0.062 0.000 1.120 244 F CA -0.694 57.240 58.000 -0.112 0.000 1.398 244 F CB -0.610 38.309 39.000 -0.135 0.000 1.120 244 F HN 0.192 nan 8.300 nan 0.000 0.589 245 A N 0.355 123.253 122.820 0.130 0.000 2.498 245 A HA 0.515 4.835 4.320 0.000 0.000 0.239 245 A C 0.842 178.456 177.584 0.050 0.000 1.068 245 A CA 1.025 53.104 52.037 0.069 0.000 0.766 245 A CB -0.371 18.655 19.000 0.043 0.000 1.003 245 A HN 0.499 nan 8.150 nan 0.000 0.497 246 G N -0.843 107.979 108.800 0.037 0.000 2.393 246 G HA2 0.583 4.543 3.960 0.000 0.000 0.264 246 G HA3 0.583 4.543 3.960 0.000 0.000 0.264 246 G C -0.002 174.914 174.900 0.027 0.000 1.221 246 G CA 0.114 45.231 45.100 0.028 0.000 0.912 246 G HN 1.612 nan 8.290 nan 0.000 0.483 247 A N -0.437 122.398 122.820 0.025 0.000 2.508 247 A HA 0.670 4.990 4.320 0.000 0.000 0.257 247 A C 1.285 178.889 177.584 0.034 0.000 1.226 247 A CA 1.274 53.328 52.037 0.027 0.000 0.947 247 A CB -0.480 18.533 19.000 0.023 0.000 1.079 247 A HN 1.804 nan 8.150 nan 0.000 0.531 248 S N -0.413 115.309 115.700 0.036 0.000 2.632 248 S HA 0.537 5.007 4.470 0.000 0.000 0.267 248 S C 0.917 175.570 174.600 0.089 0.000 1.193 248 S CA 0.084 58.318 58.200 0.057 0.000 1.003 248 S CB -0.079 63.147 63.200 0.042 0.000 1.073 248 S HN 1.017 nan 8.310 nan 0.000 0.553 249 G N -0.654 108.239 108.800 0.155 0.000 2.287 249 G HA2 0.428 4.388 3.960 0.000 0.000 0.235 249 G HA3 0.428 4.388 3.960 0.000 0.000 0.235 249 G C 0.871 175.876 174.900 0.175 0.000 1.258 249 G CA 0.003 45.212 45.100 0.183 0.000 0.884 249 G HN 2.090 nan 8.290 nan 0.000 0.518 250 A N 2.169 125.055 122.820 0.110 0.000 2.771 250 A HA -0.243 4.077 4.320 0.000 0.000 0.294 250 A C 1.713 179.342 177.584 0.075 0.000 1.500 250 A CA 1.856 53.946 52.037 0.088 0.000 0.829 250 A CB -1.580 17.484 19.000 0.106 0.000 0.998 250 A HN 1.900 nan 8.150 nan 0.000 0.526 251 R N -4.724 115.813 120.500 0.063 0.000 3.951 251 R HA -0.237 4.103 4.340 0.000 0.000 0.352 251 R C 0.747 177.073 176.300 0.043 0.000 1.178 251 R CA 1.152 57.281 56.100 0.047 0.000 0.949 251 R CB -2.746 27.578 30.300 0.040 0.000 1.452 251 R HN 2.065 nan 8.270 nan 0.000 0.540 252 A N 0.350 123.193 122.820 0.038 0.000 2.261 252 A HA 0.556 4.876 4.320 0.000 0.000 0.275 252 A C 0.662 178.235 177.584 -0.019 0.000 1.246 252 A CA 0.890 52.918 52.037 -0.015 0.000 0.810 252 A CB 0.609 19.565 19.000 -0.073 0.000 1.168 252 A HN 0.197 nan 8.150 nan 0.000 0.506 253 T N -2.215 112.300 114.554 -0.065 0.000 2.787 253 T HA 0.467 4.817 4.350 0.000 0.000 0.297 253 T C 1.010 175.666 174.700 -0.074 0.000 1.221 253 T CA -0.455 61.623 62.100 -0.036 0.000 1.006 253 T CB 0.540 69.415 68.868 0.012 0.000 1.328 253 T HN 0.409 nan 8.240 nan 0.000 0.509 254 L N 0.753 121.955 121.223 -0.034 0.000 2.046 254 L HA -0.030 4.310 4.340 0.000 0.000 0.208 254 L C 2.851 179.708 176.870 -0.023 0.000 1.077 254 L CA 1.785 56.604 54.840 -0.036 0.000 0.747 254 L CB -0.689 41.367 42.059 -0.005 0.000 0.896 254 L HN 0.743 nan 8.230 nan 0.000 0.432 255 T N -0.415 114.160 114.554 0.034 0.000 2.867 255 T HA -0.092 4.258 4.350 0.000 0.000 0.268 255 T C 1.784 176.547 174.700 0.104 0.000 1.057 255 T CA 1.339 63.516 62.100 0.128 0.000 1.136 255 T CB -0.245 68.742 68.868 0.198 0.000 0.874 255 T HN 0.505 nan 8.240 nan 0.000 0.466 256 G N 0.502 109.216 108.800 -0.143 0.000 2.421 256 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 256 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 256 G C 1.891 176.511 174.900 -0.467 0.000 1.171 256 G CA 0.917 45.622 45.100 -0.658 0.000 0.775 256 G HN 0.627 nan 8.290 nan 0.000 0.543 257 A N 0.642 123.248 122.820 -0.357 0.000 1.972 257 A HA -0.001 4.319 4.320 0.000 0.000 0.219 257 A C 2.305 179.744 177.584 -0.242 0.000 1.169 257 A CA 1.974 53.772 52.037 -0.398 0.000 0.635 257 A CB -0.305 18.497 19.000 -0.331 0.000 0.810 257 A HN 0.403 nan 8.150 nan 0.000 0.446 258 K N -1.795 118.545 120.400 -0.100 0.000 2.103 258 K HA -0.157 4.163 4.320 0.000 0.000 0.204 258 K C 1.750 178.341 176.600 -0.015 0.000 1.052 258 K CA 1.330 57.593 56.287 -0.039 0.000 0.945 258 K CB -0.240 32.272 32.500 0.021 0.000 0.722 258 K HN 0.645 nan 8.250 nan 0.000 0.443 259 W N 1.548 122.760 121.300 -0.147 0.000 2.335 259 W HA -0.117 4.543 4.660 0.000 0.000 0.311 259 W C 1.819 178.230 176.519 -0.180 0.000 1.213 259 W CA 1.025 58.305 57.345 -0.109 0.000 1.274 259 W CB -0.532 28.917 29.460 -0.019 0.000 1.148 259 W HN -0.019 nan 8.180 nan 0.000 0.498 260 L N -0.358 120.818 121.223 -0.077 0.000 2.042 260 L HA -0.247 4.094 4.340 0.000 0.000 0.210 260 L C 2.621 179.395 176.870 -0.160 0.000 1.076 260 L CA 1.447 56.175 54.840 -0.187 0.000 0.749 260 L CB -1.343 40.456 42.059 -0.433 0.000 0.893 260 L HN -0.008 nan 8.230 nan 0.000 0.432 261 A N 0.278 123.000 122.820 -0.164 0.000 1.908 261 A HA -0.164 4.156 4.320 0.000 0.000 0.218 261 A C 2.406 179.932 177.584 -0.097 0.000 1.181 261 A CA 1.880 53.848 52.037 -0.115 0.000 0.627 261 A CB -1.329 17.609 19.000 -0.104 0.000 0.818 261 A HN 0.458 nan 8.150 nan 0.000 0.445 262 G N -0.223 108.504 108.800 -0.123 0.000 2.421 262 G HA2 -0.177 3.784 3.960 0.000 0.000 0.216 262 G HA3 -0.177 3.784 3.960 0.000 0.000 0.216 262 G C 1.574 176.401 174.900 -0.122 0.000 1.171 262 G CA 1.058 46.070 45.100 -0.146 0.000 0.775 262 G HN 0.433 nan 8.290 nan 0.000 0.543 263 L N -0.111 121.047 121.223 -0.107 0.000 2.042 263 L HA -0.048 4.292 4.340 0.000 0.000 0.210 263 L C 2.955 179.790 176.870 -0.057 0.000 1.076 263 L CA 0.647 55.437 54.840 -0.085 0.000 0.749 263 L CB -0.417 41.604 42.059 -0.064 0.000 0.893 263 L HN 0.191 nan 8.230 nan 0.000 0.432 264 L N -0.528 120.668 121.223 -0.044 0.000 2.017 264 L HA -0.220 4.120 4.340 0.000 0.000 0.208 264 L C 2.863 179.720 176.870 -0.021 0.000 1.073 264 L CA 1.314 56.144 54.840 -0.016 0.000 0.745 264 L CB -0.733 41.327 42.059 0.002 0.000 0.894 264 L HN 0.251 nan 8.230 nan 0.000 0.432 265 A N -0.227 122.571 122.820 -0.036 0.000 1.933 265 A HA -0.101 4.219 4.320 0.000 0.000 0.218 265 A C 2.368 179.930 177.584 -0.036 0.000 1.175 265 A CA 1.658 53.674 52.037 -0.035 0.000 0.628 265 A CB -0.607 18.366 19.000 -0.046 0.000 0.814 265 A HN 0.405 nan 8.150 nan 0.000 0.444 266 A N -0.689 122.101 122.820 -0.050 0.000 2.208 266 A HA 0.454 4.774 4.320 0.000 0.000 0.209 266 A C 2.229 179.793 177.584 -0.033 0.000 1.161 266 A CA 1.198 53.206 52.037 -0.048 0.000 0.782 266 A CB -0.664 18.293 19.000 -0.072 0.000 0.816 266 A HN 0.914 nan 8.150 nan 0.000 0.477 267 A N 0.402 123.206 122.820 -0.026 0.000 1.948 267 A HA 0.037 4.357 4.320 0.000 0.000 0.220 267 A C 2.357 179.939 177.584 -0.003 0.000 1.177 267 A CA 1.962 53.990 52.037 -0.014 0.000 0.636 267 A CB -0.868 18.128 19.000 -0.007 0.000 0.815 267 A HN 1.112 nan 8.150 nan 0.000 0.449 268 A N -1.356 121.462 122.820 -0.003 0.000 2.172 268 A HA 0.310 4.630 4.320 0.000 0.000 0.216 268 A C 2.050 179.636 177.584 0.004 0.000 1.154 268 A CA 1.892 53.930 52.037 0.002 0.000 0.701 268 A CB -0.446 18.554 19.000 0.001 0.000 0.789 268 A HN 1.105 nan 8.150 nan 0.000 0.465 269 A N -1.568 121.251 122.820 -0.001 0.000 2.074 269 A HA 0.586 4.906 4.320 0.000 0.000 0.200 269 A C 2.183 179.770 177.584 0.006 0.000 1.335 269 A CA 1.022 53.060 52.037 0.002 0.000 0.922 269 A CB -0.677 18.320 19.000 -0.006 0.000 0.972 269 A HN 0.864 nan 8.150 nan 0.000 0.475 270 A N 0.525 123.344 122.820 -0.002 0.000 1.978 270 A HA 0.141 4.461 4.320 0.000 0.000 0.220 270 A C 2.320 179.920 177.584 0.027 0.000 1.170 270 A CA 1.989 54.029 52.037 0.005 0.000 0.636 270 A CB -0.858 18.132 19.000 -0.016 0.000 0.810 270 A HN 1.169 nan 8.150 nan 0.000 0.448 271 A N -0.145 122.691 122.820 0.026 0.000 2.024 271 A HA 0.104 4.424 4.320 0.000 0.000 0.220 271 A C 2.367 179.977 177.584 0.043 0.000 1.164 271 A CA 1.911 53.970 52.037 0.038 0.000 0.643 271 A CB -0.836 18.182 19.000 0.031 0.000 0.806 271 A HN 1.130 nan 8.150 nan 0.000 0.451 272 A N -0.864 121.978 122.820 0.037 0.000 2.070 272 A HA 0.227 4.548 4.320 0.000 0.000 0.220 272 A C 2.230 179.846 177.584 0.053 0.000 1.159 272 A CA 1.974 54.035 52.037 0.040 0.000 0.656 272 A CB -0.479 18.541 19.000 0.033 0.000 0.800 272 A HN 1.004 nan 8.150 nan 0.000 0.453 273 A N -1.201 121.656 122.820 0.062 0.000 1.984 273 A HA 0.564 4.884 4.320 0.000 0.000 0.203 273 A C 2.251 179.890 177.584 0.093 0.000 1.292 273 A CA 1.042 53.128 52.037 0.081 0.000 0.782 273 A CB -0.653 18.400 19.000 0.088 0.000 0.924 273 A HN 0.891 nan 8.150 nan 0.000 0.475 274 A N -0.694 122.182 122.820 0.093 0.000 2.119 274 A HA 0.487 4.808 4.320 0.000 0.000 0.216 274 A C 1.401 179.046 177.584 0.101 0.000 1.152 274 A CA 1.438 53.543 52.037 0.113 0.000 0.708 274 A CB -0.325 18.740 19.000 0.108 0.000 0.805 274 A HN 1.226 nan 8.150 nan 0.000 0.460 275 A N -1.200 121.668 122.820 0.080 0.000 2.806 275 A HA 0.629 4.949 4.320 0.000 0.000 0.266 275 A C 1.027 178.647 177.584 0.060 0.000 0.926 275 A CA 0.506 52.585 52.037 0.070 0.000 1.068 275 A CB -0.484 18.553 19.000 0.062 0.000 1.189 275 A HN 0.863 nan 8.150 nan 0.000 0.481 276 A N -0.404 122.455 122.820 0.064 0.000 2.277 276 A HA 0.504 4.824 4.320 0.000 0.000 0.208 276 A C 1.064 178.678 177.584 0.050 0.000 1.202 276 A CA 1.288 53.360 52.037 0.058 0.000 0.762 276 A CB -0.447 18.594 19.000 0.068 0.000 0.770 276 A HN 1.706 nan 8.150 nan 0.000 0.487 277 A N -2.802 120.047 122.820 0.048 0.000 2.587 277 A HA 0.688 5.009 4.320 0.000 0.000 0.293 277 A C 0.935 178.541 177.584 0.038 0.000 1.087 277 A CA 0.059 52.120 52.037 0.041 0.000 0.692 277 A CB 0.188 19.214 19.000 0.043 0.000 1.291 277 A HN 1.034 nan 8.150 nan 0.000 0.407 278 A N 0.452 123.291 122.820 0.031 0.000 2.024 278 A HA 0.189 4.509 4.320 0.000 0.000 0.220 278 A C 2.195 179.797 177.584 0.031 0.000 1.164 278 A CA 2.597 54.651 52.037 0.028 0.000 0.643 278 A CB -0.879 18.134 19.000 0.022 0.000 0.806 278 A HN 2.018 nan 8.150 nan 0.000 0.451 279 A N -0.205 122.635 122.820 0.033 0.000 1.972 279 A HA 0.146 4.466 4.320 0.000 0.000 0.219 279 A C 2.434 180.043 177.584 0.043 0.000 1.169 279 A CA 1.981 54.040 52.037 0.037 0.000 0.635 279 A CB -0.806 18.218 19.000 0.041 0.000 0.810 279 A HN 1.028 nan 8.150 nan 0.000 0.446 280 A N -0.361 122.488 122.820 0.047 0.000 1.929 280 A HA 0.288 4.608 4.320 0.000 0.000 0.216 280 A C 2.447 180.061 177.584 0.049 0.000 1.176 280 A CA 1.637 53.706 52.037 0.053 0.000 0.628 280 A CB -0.838 18.199 19.000 0.061 0.000 0.816 280 A HN 0.974 nan 8.150 nan 0.000 0.444 281 A N 0.047 122.891 122.820 0.042 0.000 1.933 281 A HA 0.168 4.488 4.320 0.000 0.000 0.218 281 A C 2.463 180.067 177.584 0.033 0.000 1.175 281 A CA 1.959 54.018 52.037 0.036 0.000 0.628 281 A CB -0.904 18.115 19.000 0.031 0.000 0.814 281 A HN 0.978 nan 8.150 nan 0.000 0.444 282 A N -0.137 122.702 122.820 0.033 0.000 1.898 282 A HA 0.188 4.509 4.320 0.000 0.000 0.216 282 A C 2.482 180.086 177.584 0.033 0.000 1.181 282 A CA 1.943 53.998 52.037 0.031 0.000 0.620 282 A CB -0.961 18.056 19.000 0.029 0.000 0.819 282 A HN 1.049 nan 8.150 nan 0.000 0.442 283 A N -0.264 122.579 122.820 0.039 0.000 1.972 283 A HA 0.204 4.524 4.320 0.000 0.000 0.219 283 A C 2.290 179.902 177.584 0.047 0.000 1.169 283 A CA 1.803 53.865 52.037 0.042 0.000 0.635 283 A CB -0.748 18.280 19.000 0.047 0.000 0.810 283 A HN 1.083 nan 8.150 nan 0.000 0.446 284 A N -0.660 122.188 122.820 0.048 0.000 2.238 284 A HA 0.567 4.887 4.320 0.000 0.000 0.208 284 A C 1.350 178.955 177.584 0.035 0.000 1.177 284 A CA 0.711 52.776 52.037 0.046 0.000 0.804 284 A CB -0.896 18.132 19.000 0.046 0.000 0.823 284 A HN 0.929 nan 8.150 nan 0.000 0.482 285 A N -0.039 122.800 122.820 0.031 0.000 2.429 285 A HA 0.523 4.843 4.320 0.000 0.000 0.242 285 A C 0.946 178.544 177.584 0.022 0.000 1.088 285 A CA 0.113 52.165 52.037 0.025 0.000 0.784 285 A CB -0.314 18.700 19.000 0.023 0.000 1.038 285 A HN 1.465 nan 8.150 nan 0.000 0.501 286 A N -0.099 122.732 122.820 0.018 0.000 2.540 286 A HA 0.521 4.841 4.320 0.000 0.000 0.239 286 A C 0.797 178.390 177.584 0.015 0.000 1.061 286 A CA 0.822 52.868 52.037 0.015 0.000 0.758 286 A CB -0.611 18.396 19.000 0.012 0.000 0.991 286 A HN 2.491 nan 8.150 nan 0.000 0.502 287 G N -0.980 107.828 108.800 0.014 0.000 2.338 287 G HA2 0.592 4.552 3.960 0.000 0.000 0.295 287 G HA3 0.592 4.552 3.960 0.000 0.000 0.295 287 G C 0.341 175.248 174.900 0.011 0.000 1.461 287 G CA -0.098 45.009 45.100 0.013 0.000 0.817 287 G HN 1.531 nan 8.290 nan 0.000 0.556 288 A N -0.743 122.083 122.820 0.009 0.000 2.178 288 A HA 0.441 4.761 4.320 0.000 0.000 0.218 288 A C 1.864 179.454 177.584 0.010 0.000 1.157 288 A CA 2.634 54.675 52.037 0.007 0.000 0.689 288 A CB -0.182 18.820 19.000 0.004 0.000 0.787 288 A HN 2.078 nan 8.150 nan 0.000 0.465 289 A N -1.613 121.217 122.820 0.016 0.000 2.624 289 A HA 0.691 5.011 4.320 0.000 0.000 0.287 289 A C 0.852 178.460 177.584 0.039 0.000 1.087 289 A CA 0.511 52.563 52.037 0.025 0.000 0.964 289 A CB -0.600 18.414 19.000 0.023 0.000 1.231 289 A HN 0.924 nan 8.150 nan 0.000 0.551 290 A N -0.389 122.451 122.820 0.033 0.000 2.429 290 A HA 0.546 4.866 4.320 0.000 0.000 0.242 290 A C 1.049 178.658 177.584 0.042 0.000 1.088 290 A CA 0.552 52.614 52.037 0.041 0.000 0.784 290 A CB 0.240 19.258 19.000 0.030 0.000 1.038 290 A HN 1.500 nan 8.150 nan 0.000 0.501 291 A N -0.197 122.653 122.820 0.050 0.000 2.585 291 A HA 0.551 4.871 4.320 0.000 0.000 0.266 291 A C 1.497 179.091 177.584 0.016 0.000 1.178 291 A CA 0.907 52.960 52.037 0.026 0.000 0.966 291 A CB -0.381 18.645 19.000 0.043 0.000 1.170 291 A HN 1.665 nan 8.150 nan 0.000 0.558 292 A N 0.028 122.862 122.820 0.024 0.000 2.168 292 A HA 0.442 4.762 4.320 0.000 0.000 0.215 292 A C 1.464 179.056 177.584 0.013 0.000 1.152 292 A CA 0.843 52.892 52.037 0.021 0.000 0.716 292 A CB -0.544 18.470 19.000 0.024 0.000 0.794 292 A HN 1.195 nan 8.150 nan 0.000 0.465 293 A N 0.874 123.699 122.820 0.008 0.000 2.639 293 A HA 0.348 4.669 4.320 0.000 0.000 0.295 293 A C 0.803 178.393 177.584 0.010 0.000 1.443 293 A CA 0.523 52.564 52.037 0.006 0.000 1.117 293 A CB -1.177 17.823 19.000 -0.001 0.000 1.098 293 A HN 0.269 nan 8.150 nan 0.000 0.552 294 T N 2.335 116.899 114.554 0.016 0.000 3.738 294 T HA 0.420 4.770 4.350 0.000 0.000 0.231 294 T C 0.320 175.049 174.700 0.049 0.000 0.967 294 T CA 0.887 63.003 62.100 0.026 0.000 1.227 294 T CB -1.364 67.515 68.868 0.019 0.000 1.136 294 T HN 1.116 nan 8.240 nan 0.000 0.807 295 A N 4.765 127.624 122.820 0.064 0.000 2.593 295 A HA 0.813 5.133 4.320 0.000 0.000 0.290 295 A C -1.257 176.428 177.584 0.169 0.000 1.126 295 A CA -1.080 51.016 52.037 0.099 0.000 0.695 295 A CB 1.343 20.354 19.000 0.018 0.000 1.290 295 A HN 0.747 nan 8.150 nan 0.000 0.414 296 W N 0.386 121.667 121.300 -0.030 0.000 2.882 296 W HA 0.795 5.455 4.660 0.000 0.000 0.345 296 W C -0.225 176.276 176.519 -0.029 0.000 1.125 296 W CA -0.585 56.740 57.345 -0.033 0.000 1.167 296 W CB 0.984 30.421 29.460 -0.038 0.000 1.431 296 W HN 1.733 nan 8.180 nan 0.000 0.543 297 G N -0.359 108.425 108.800 -0.027 0.000 2.323 297 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 297 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 297 G C -1.427 173.453 174.900 -0.034 0.000 1.278 297 G CA 0.068 45.022 45.100 -0.244 0.000 0.860 297 G HN 1.226 nan 8.290 nan 0.000 0.504 298 A N -1.830 120.949 122.820 -0.068 0.000 2.674 298 A HA 0.817 5.138 4.320 0.000 0.000 0.274 298 A C 0.913 178.480 177.584 -0.028 0.000 1.065 298 A CA 1.255 53.283 52.037 -0.014 0.000 0.978 298 A CB -0.035 18.970 19.000 0.007 0.000 1.242 298 A HN 2.199 nan 8.150 nan 0.000 0.583 299 A N -1.120 121.671 122.820 -0.048 0.000 1.996 299 A HA 0.629 4.949 4.320 0.000 0.000 0.185 299 A C 1.173 178.732 177.584 -0.042 0.000 1.803 299 A CA 0.822 52.835 52.037 -0.041 0.000 1.335 299 A CB -0.581 18.390 19.000 -0.048 0.000 1.486 299 A HN 1.360 nan 8.150 nan 0.000 0.408 300 A N 1.173 123.958 122.820 -0.059 0.000 2.899 300 A HA 0.536 4.856 4.320 0.000 0.000 0.287 300 A C 1.416 178.979 177.584 -0.036 0.000 1.715 300 A CA 0.657 52.662 52.037 -0.053 0.000 1.393 300 A CB -0.774 18.181 19.000 -0.075 0.000 1.070 300 A HN 1.351 nan 8.150 nan 0.000 0.587 301 A N 2.266 125.073 122.820 -0.022 0.000 2.024 301 A HA 0.059 4.379 4.320 0.000 0.000 0.220 301 A C 2.239 179.817 177.584 -0.009 0.000 1.164 301 A CA 1.946 53.977 52.037 -0.011 0.000 0.643 301 A CB -0.376 18.623 19.000 -0.001 0.000 0.806 301 A HN 1.452 nan 8.150 nan 0.000 0.451 302 A N -1.386 121.428 122.820 -0.011 0.000 2.119 302 A HA 0.116 4.436 4.320 0.000 0.000 0.217 302 A C 1.090 178.663 177.584 -0.017 0.000 1.153 302 A CA 0.548 52.580 52.037 -0.007 0.000 0.692 302 A CB -0.916 18.082 19.000 -0.004 0.000 0.799 302 A HN 0.504 nan 8.150 nan 0.000 0.458 303 C N 0.073 119.359 119.300 -0.023 0.000 2.648 303 C HA 0.394 4.854 4.460 0.000 0.000 0.419 303 C C 2.132 177.110 174.990 -0.019 0.000 1.352 303 C CA 0.016 59.024 59.018 -0.017 0.000 1.816 303 C CB 0.104 27.830 27.740 -0.023 0.000 2.598 303 C HN 0.629 nan 8.230 nan 0.000 0.598 304 A N 3.486 126.299 122.820 -0.012 0.000 2.070 304 A HA 0.042 4.362 4.320 0.000 0.000 0.220 304 A C 0.895 178.463 177.584 -0.026 0.000 1.159 304 A CA 1.239 53.254 52.037 -0.036 0.000 0.656 304 A CB -0.202 18.789 19.000 -0.014 0.000 0.800 304 A HN 0.852 nan 8.150 nan 0.000 0.453 305 L N 0.708 121.951 121.223 0.034 0.000 2.594 305 L HA 0.247 4.587 4.340 0.000 0.000 0.245 305 L C -0.610 176.333 176.870 0.121 0.000 1.460 305 L CA -0.765 54.117 54.840 0.070 0.000 0.865 305 L CB 0.236 42.349 42.059 0.090 0.000 1.131 305 L HN 0.077 nan 8.230 nan 0.000 0.506 306 N N 1.389 120.131 118.700 0.070 0.000 2.344 306 N HA 0.170 4.910 4.740 0.000 0.000 0.236 306 N C -0.206 175.374 175.510 0.117 0.000 1.279 306 N CA 0.089 53.189 53.050 0.083 0.000 0.882 306 N CB 0.942 39.450 38.487 0.035 0.000 1.110 306 N HN 0.173 nan 8.380 nan 0.000 0.436 307 I N 1.231 121.882 120.570 0.135 0.000 2.315 307 I HA 0.163 4.333 4.170 0.000 0.000 0.291 307 I C 0.495 176.660 176.117 0.080 0.000 1.006 307 I CA -0.988 60.383 61.300 0.119 0.000 1.265 307 I CB 0.179 38.277 38.000 0.163 0.000 1.387 307 I HN 0.418 nan 8.210 nan 0.000 0.475 308 A N 6.347 129.210 122.820 0.072 0.000 2.981 308 A HA 0.516 4.836 4.320 0.000 0.000 0.280 308 A C 0.962 178.576 177.584 0.050 0.000 1.743 308 A CA -0.393 51.676 52.037 0.054 0.000 1.430 308 A CB -0.741 18.290 19.000 0.052 0.000 1.085 308 A HN 0.829 nan 8.150 nan 0.000 0.597 309 A N 1.324 124.172 122.820 0.046 0.000 2.531 309 A HA 0.544 4.864 4.320 0.000 0.000 0.236 309 A C 0.665 178.267 177.584 0.029 0.000 1.062 309 A CA 0.712 52.772 52.037 0.040 0.000 0.760 309 A CB 0.058 19.080 19.000 0.036 0.000 0.995 309 A HN 2.119 nan 8.150 nan 0.000 0.501 310 A N 0.640 123.476 122.820 0.027 0.000 2.587 310 A HA 0.722 5.042 4.320 0.000 0.000 0.293 310 A C 0.720 178.315 177.584 0.017 0.000 1.087 310 A CA 0.068 52.116 52.037 0.020 0.000 0.692 310 A CB 0.536 19.547 19.000 0.019 0.000 1.291 310 A HN 2.059 nan 8.150 nan 0.000 0.407 311 A N 0.460 123.288 122.820 0.013 0.000 1.929 311 A HA 0.453 4.773 4.320 0.000 0.000 0.216 311 A C 1.397 178.988 177.584 0.011 0.000 1.176 311 A CA 1.676 53.720 52.037 0.011 0.000 0.628 311 A CB -0.612 18.393 19.000 0.008 0.000 0.816 311 A HN 2.214 nan 8.150 nan 0.000 0.444 312 A N -0.654 122.172 122.820 0.010 0.000 2.320 312 A HA 0.596 4.916 4.320 0.000 0.000 0.287 312 A C 1.380 178.971 177.584 0.011 0.000 1.181 312 A CA 0.250 52.292 52.037 0.008 0.000 0.831 312 A CB 0.335 19.338 19.000 0.005 0.000 1.102 312 A HN 1.064 nan 8.150 nan 0.000 0.513 313 A N 2.869 125.696 122.820 0.011 0.000 1.940 313 A HA -0.153 4.167 4.320 0.000 0.000 0.219 313 A C 1.912 179.504 177.584 0.013 0.000 1.176 313 A CA 1.885 53.931 52.037 0.015 0.000 0.631 313 A CB -0.418 18.590 19.000 0.014 0.000 0.814 313 A HN 0.875 nan 8.150 nan 0.000 0.446 314 K N -0.938 119.465 120.400 0.004 0.000 2.281 314 K HA -0.116 4.204 4.320 0.000 0.000 0.203 314 K C 1.645 178.241 176.600 -0.005 0.000 1.046 314 K CA 0.990 57.274 56.287 -0.005 0.000 0.938 314 K CB -0.267 32.227 32.500 -0.010 0.000 0.737 314 K HN 0.491 nan 8.250 nan 0.000 0.458 315 G N 0.474 109.277 108.800 0.005 0.000 3.088 315 G HA2 0.154 4.114 3.960 0.000 0.000 0.217 315 G HA3 0.154 4.114 3.960 0.000 0.000 0.217 315 G C 0.174 175.089 174.900 0.025 0.000 1.159 315 G CA -0.113 44.992 45.100 0.008 0.000 0.760 315 G HN 0.236 nan 8.290 nan 0.000 0.550 316 A N 0.544 123.385 122.820 0.037 0.000 2.476 316 A HA 0.589 4.909 4.320 0.000 0.000 0.275 316 A C 0.282 177.927 177.584 0.102 0.000 1.133 316 A CA 0.249 52.323 52.037 0.060 0.000 0.797 316 A CB 0.061 19.096 19.000 0.058 0.000 1.081 316 A HN 0.447 nan 8.150 nan 0.000 0.510 317 Q N 0.714 120.584 119.800 0.116 0.000 2.857 317 Q HA 0.700 5.040 4.340 0.000 0.000 0.319 317 Q C -0.576 175.529 176.000 0.175 0.000 0.963 317 Q CA -0.834 55.084 55.803 0.192 0.000 0.770 317 Q CB 1.918 30.720 28.738 0.106 0.000 1.492 317 Q HN 0.857 nan 8.270 nan 0.000 0.493 318 I N -2.475 118.233 120.570 0.230 0.000 3.023 318 I HA 0.690 4.860 4.170 0.000 0.000 0.312 318 I C -0.965 175.253 176.117 0.169 0.000 1.056 318 I CA -0.672 60.721 61.300 0.156 0.000 1.033 318 I CB 2.270 40.328 38.000 0.096 0.000 1.233 318 I HN 0.601 nan 8.210 nan 0.000 0.462 319 E N 2.828 123.101 120.200 0.123 0.000 2.316 319 E HA 0.382 4.732 4.350 0.000 0.000 0.254 319 E C -1.670 174.959 176.600 0.048 0.000 0.902 319 E CA -0.652 55.797 56.400 0.083 0.000 0.801 319 E CB 1.260 30.984 29.700 0.040 0.000 1.270 319 E HN 0.712 nan 8.360 nan 0.000 0.414 320 N N 3.032 121.772 118.700 0.068 0.000 2.456 320 N HA 0.292 5.033 4.740 0.000 0.000 0.288 320 N C -0.166 175.281 175.510 -0.105 0.000 1.059 320 N CA -0.370 52.681 53.050 0.002 0.000 0.946 320 N CB 1.426 39.932 38.487 0.031 0.000 1.150 320 N HN 0.427 nan 8.380 nan 0.000 0.479 321 K N 0.111 120.400 120.400 -0.185 0.000 2.517 321 K HA 0.286 4.606 4.320 0.000 0.000 0.210 321 K C 0.100 176.635 176.600 -0.108 0.000 1.166 321 K CA -0.130 55.897 56.287 -0.434 0.000 1.030 321 K CB 0.969 33.044 32.500 -0.707 0.000 0.974 321 K HN 0.436 nan 8.250 nan 0.000 0.585 322 A N 1.897 124.705 122.820 -0.020 0.000 2.426 322 A HA 0.354 4.674 4.320 0.000 0.000 0.247 322 A C 0.460 178.093 177.584 0.082 0.000 1.389 322 A CA 0.425 52.480 52.037 0.030 0.000 1.129 322 A CB -0.508 18.498 19.000 0.010 0.000 0.928 322 A HN 0.291 nan 8.150 nan 0.000 0.557 323 G N -2.354 106.530 108.800 0.139 0.000 2.608 323 G HA2 0.703 4.663 3.960 0.000 0.000 0.291 323 G HA3 0.703 4.663 3.960 0.000 0.000 0.291 323 G C -1.114 173.894 174.900 0.179 0.000 1.425 323 G CA 0.111 45.304 45.100 0.156 0.000 0.787 323 G HN 1.059 nan 8.290 nan 0.000 0.484 324 A N -1.057 121.848 122.820 0.142 0.000 2.527 324 A HA 0.865 5.185 4.320 0.000 0.000 0.293 324 A C 0.936 178.583 177.584 0.106 0.000 1.117 324 A CA 0.453 52.557 52.037 0.112 0.000 0.723 324 A CB 1.307 20.358 19.000 0.084 0.000 1.313 324 A HN 2.189 nan 8.150 nan 0.000 0.411 325 A N 0.098 122.970 122.820 0.087 0.000 2.216 325 A HA 0.288 4.608 4.320 0.000 0.000 0.214 325 A C 1.900 179.521 177.584 0.062 0.000 1.160 325 A CA 1.906 53.987 52.037 0.074 0.000 0.725 325 A CB -0.773 18.271 19.000 0.073 0.000 0.784 325 A HN 1.892 nan 8.150 nan 0.000 0.472 326 A N -0.212 122.649 122.820 0.069 0.000 2.178 326 A HA 0.399 4.720 4.320 0.000 0.000 0.218 326 A C 1.520 179.146 177.584 0.070 0.000 1.157 326 A CA 0.917 52.994 52.037 0.066 0.000 0.689 326 A CB -0.853 18.186 19.000 0.064 0.000 0.787 326 A HN 1.003 nan 8.150 nan 0.000 0.465 327 A N 0.221 123.087 122.820 0.077 0.000 2.409 327 A HA 0.314 4.635 4.320 0.000 0.000 0.246 327 A C 0.460 178.094 177.584 0.083 0.000 1.099 327 A CA -0.101 51.987 52.037 0.086 0.000 0.789 327 A CB -0.052 19.012 19.000 0.106 0.000 1.053 327 A HN 0.362 nan 8.150 nan 0.000 0.503 328 N N 0.588 119.353 118.700 0.107 0.000 2.462 328 N HA 0.291 5.031 4.740 0.000 0.000 0.242 328 N C -2.092 173.494 175.510 0.126 0.000 1.010 328 N CA -2.167 50.971 53.050 0.148 0.000 0.939 328 N CB 1.122 39.713 38.487 0.173 0.000 1.127 328 N HN 0.106 nan 8.380 nan 0.000 0.509 329 P HA -0.151 nan 4.420 nan 0.000 0.214 329 P C 0.784 178.096 177.300 0.019 0.000 1.163 329 P CA 1.574 64.587 63.100 -0.146 0.000 0.889 329 P CB 0.007 31.389 31.700 -0.532 0.000 0.790 330 Y N -1.022 119.417 120.300 0.232 0.000 2.181 330 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 330 Y C 2.355 178.344 175.900 0.149 0.000 1.146 330 Y CA 0.578 58.792 58.100 0.189 0.000 1.164 330 Y CB -0.865 37.701 38.460 0.177 0.000 0.982 330 Y HN -0.135 nan 8.280 nan 0.000 0.515 331 L N -1.373 120.026 121.223 0.293 0.000 2.179 331 L HA -0.139 4.201 4.340 0.000 0.000 0.208 331 L C 2.186 179.155 176.870 0.165 0.000 1.096 331 L CA 0.310 55.268 54.840 0.196 0.000 0.779 331 L CB -0.604 41.552 42.059 0.161 0.000 0.922 331 L HN 0.103 nan 8.230 nan 0.000 0.443 332 V N 0.176 120.195 119.914 0.176 0.000 2.295 332 V HA -0.277 3.843 4.120 0.000 0.000 0.246 332 V C 2.520 178.754 176.094 0.233 0.000 1.049 332 V CA 1.408 63.823 62.300 0.190 0.000 1.024 332 V CB -0.339 31.625 31.823 0.236 0.000 0.648 332 V HN 0.323 nan 8.190 nan 0.000 0.447 333 L N -0.128 121.281 121.223 0.309 0.000 2.079 333 L HA -0.219 4.121 4.340 0.000 0.000 0.210 333 L C 2.694 179.738 176.870 0.290 0.000 1.081 333 L CA 2.277 57.374 54.840 0.428 0.000 0.752 333 L CB -1.336 40.960 42.059 0.395 0.000 0.896 333 L HN 0.436 nan 8.230 nan 0.000 0.433 334 A N -0.109 122.835 122.820 0.207 0.000 1.855 334 A HA -0.078 4.242 4.320 0.000 0.000 0.215 334 A C 2.531 180.152 177.584 0.060 0.000 1.191 334 A CA 1.655 53.770 52.037 0.130 0.000 0.613 334 A CB -0.615 18.454 19.000 0.115 0.000 0.829 334 A HN 0.387 nan 8.150 nan 0.000 0.442 335 A N -1.637 121.212 122.820 0.048 0.000 1.898 335 A HA -0.091 4.229 4.320 0.000 0.000 0.216 335 A C 2.367 179.910 177.584 -0.068 0.000 1.181 335 A CA 2.347 54.383 52.037 -0.002 0.000 0.620 335 A CB -1.277 17.735 19.000 0.020 0.000 0.819 335 A HN 0.452 nan 8.150 nan 0.000 0.442 336 T N -0.975 113.512 114.554 -0.110 0.000 2.833 336 T HA -0.089 4.262 4.350 0.000 0.000 0.269 336 T C 1.751 176.284 174.700 -0.278 0.000 1.054 336 T CA 1.689 63.631 62.100 -0.264 0.000 1.135 336 T CB -0.335 68.246 68.868 -0.479 0.000 0.869 336 T HN 0.108 nan 8.240 nan 0.000 0.466 337 V N 1.461 121.272 119.914 -0.173 0.000 2.379 337 V HA -0.004 4.116 4.120 0.000 0.000 0.245 337 V C 2.952 178.925 176.094 -0.203 0.000 1.044 337 V CA 1.567 63.833 62.300 -0.057 0.000 1.036 337 V CB -1.178 30.740 31.823 0.159 0.000 0.664 337 V HN 0.558 nan 8.190 nan 0.000 0.453 338 A N 0.135 122.875 122.820 -0.134 0.000 1.940 338 A HA -0.173 4.148 4.320 0.000 0.000 0.219 338 A C 2.408 179.864 177.584 -0.213 0.000 1.176 338 A CA 2.198 54.148 52.037 -0.144 0.000 0.631 338 A CB -0.703 18.250 19.000 -0.078 0.000 0.814 338 A HN 0.570 nan 8.150 nan 0.000 0.446 339 A N -0.524 122.160 122.820 -0.227 0.000 1.877 339 A HA 0.138 4.458 4.320 0.000 0.000 0.216 339 A C 2.448 179.792 177.584 -0.400 0.000 1.186 339 A CA 1.921 53.811 52.037 -0.245 0.000 0.620 339 A CB -1.423 17.464 19.000 -0.188 0.000 0.822 339 A HN 0.742 nan 8.150 nan 0.000 0.443 340 G N -0.310 108.101 108.800 -0.648 0.000 2.418 340 G HA2 -0.148 3.813 3.960 0.000 0.000 0.217 340 G HA3 -0.148 3.813 3.960 0.000 0.000 0.217 340 G C 1.493 175.553 174.900 -1.400 0.000 1.158 340 G CA 0.929 45.230 45.100 -1.331 0.000 0.771 340 G HN 0.421 nan 8.290 nan 0.000 0.545 341 L N -0.144 120.519 121.223 -0.933 0.000 2.261 341 L HA -0.046 4.294 4.340 0.000 0.000 0.216 341 L C 2.170 178.860 176.870 -0.300 0.000 1.114 341 L CA 1.432 55.989 54.840 -0.472 0.000 0.777 341 L CB -0.059 41.850 42.059 -0.251 0.000 0.910 341 L HN 0.258 nan 8.230 nan 0.000 0.440 342 D N -1.401 118.821 120.400 -0.298 0.000 2.454 342 D HA 0.029 4.669 4.640 0.000 0.000 0.219 342 D C 2.088 178.280 176.300 -0.179 0.000 1.081 342 D CA 0.646 54.534 54.000 -0.187 0.000 0.867 342 D CB 0.310 41.026 40.800 -0.140 0.000 1.054 342 D HN 0.076 nan 8.370 nan 0.000 0.500 343 G N 1.624 110.279 108.800 -0.240 0.000 2.469 343 G HA2 -0.242 3.719 3.960 0.000 0.000 0.220 343 G HA3 -0.242 3.719 3.960 0.000 0.000 0.220 343 G C 1.605 176.426 174.900 -0.133 0.000 1.136 343 G CA 1.130 46.117 45.100 -0.187 0.000 0.759 343 G HN 0.523 nan 8.290 nan 0.000 0.562 344 I N -2.612 117.868 120.570 -0.150 0.000 3.176 344 I HA 0.075 4.245 4.170 0.000 0.000 0.275 344 I C 2.019 178.118 176.117 -0.029 0.000 1.298 344 I CA 0.972 62.249 61.300 -0.039 0.000 1.445 344 I CB -0.062 37.959 38.000 0.035 0.000 1.075 344 I HN 0.192 nan 8.210 nan 0.000 0.482 345 Q N 1.183 120.949 119.800 -0.056 0.000 2.431 345 Q HA 0.034 4.374 4.340 0.000 0.000 0.244 345 Q C 2.370 178.348 176.000 -0.036 0.000 0.880 345 Q CA 0.949 56.729 55.803 -0.038 0.000 0.954 345 Q CB 0.373 29.084 28.738 -0.046 0.000 1.105 345 Q HN 0.667 nan 8.270 nan 0.000 0.558 346 S N 0.802 116.473 115.700 -0.049 0.000 2.481 346 S HA 0.064 4.534 4.470 0.000 0.000 0.231 346 S C 1.453 176.034 174.600 -0.032 0.000 0.996 346 S CA 0.494 58.669 58.200 -0.041 0.000 0.942 346 S CB -0.129 63.041 63.200 -0.050 0.000 0.768 346 S HN 0.379 nan 8.310 nan 0.000 0.520 347 A N 0.473 123.274 122.820 -0.031 0.000 2.799 347 A HA -0.021 4.299 4.320 0.000 0.000 0.287 347 A C 0.960 178.527 177.584 -0.027 0.000 1.484 347 A CA 0.803 52.827 52.037 -0.023 0.000 0.813 347 A CB -2.466 16.527 19.000 -0.011 0.000 1.009 347 A HN 1.379 nan 8.150 nan 0.000 0.545 348 G N -1.746 107.031 108.800 -0.039 0.000 2.716 348 G HA2 0.624 4.584 3.960 0.000 0.000 0.251 348 G HA3 0.624 4.584 3.960 0.000 0.000 0.251 348 G C 0.195 175.067 174.900 -0.046 0.000 1.224 348 G CA 0.341 45.417 45.100 -0.039 0.000 0.891 348 G HN 2.114 nan 8.290 nan 0.000 0.561 349 A N -0.993 121.804 122.820 -0.039 0.000 2.435 349 A HA 0.723 5.043 4.320 0.000 0.000 0.304 349 A C 0.738 178.298 177.584 -0.040 0.000 1.064 349 A CA 0.097 52.107 52.037 -0.045 0.000 0.727 349 A CB 1.709 20.702 19.000 -0.011 0.000 1.284 349 A HN 1.717 nan 8.150 nan 0.000 0.415 350 A N 1.127 123.895 122.820 -0.087 0.000 2.259 350 A HA 0.552 4.872 4.320 0.000 0.000 0.208 350 A C 1.305 179.022 177.584 0.220 0.000 1.201 350 A CA 1.462 53.457 52.037 -0.071 0.000 0.824 350 A CB -1.498 17.183 19.000 -0.531 0.000 0.838 350 A HN 2.879 nan 8.150 nan 0.000 0.485 351 A N -1.832 121.101 122.820 0.189 0.000 6.484 351 A HA 0.141 4.461 4.320 0.000 0.000 0.261 351 A C 0.970 178.781 177.584 0.378 0.000 2.084 351 A CA 0.409 52.579 52.037 0.221 0.000 0.721 351 A CB -1.621 17.467 19.000 0.145 0.000 1.059 351 A HN 2.040 nan 8.150 nan 0.000 0.382 352 G N -1.060 107.852 108.800 0.187 0.000 2.544 352 G HA2 0.635 4.595 3.960 0.000 0.000 0.242 352 G HA3 0.635 4.595 3.960 0.000 0.000 0.242 352 G C 0.520 175.284 174.900 -0.226 0.000 1.247 352 G CA 0.796 45.936 45.100 0.068 0.000 0.840 352 G HN 2.336 nan 8.290 nan 0.000 0.578 353 A N 0.780 123.213 122.820 -0.644 0.000 2.462 353 A HA 0.577 4.897 4.320 0.000 0.000 0.243 353 A C 0.966 178.180 177.584 -0.617 0.000 1.076 353 A CA 0.361 51.646 52.037 -1.253 0.000 0.773 353 A CB 0.166 18.397 19.000 -1.282 0.000 1.010 353 A HN 1.851 nan 8.150 nan 0.000 0.493 354 A N 1.521 124.013 122.820 -0.546 0.000 2.404 354 A HA 0.540 4.861 4.320 0.000 0.000 0.273 354 A C 0.839 178.285 177.584 -0.230 0.000 1.144 354 A CA 0.360 52.224 52.037 -0.289 0.000 0.806 354 A CB -0.047 18.826 19.000 -0.212 0.000 1.080 354 A HN 2.122 nan 8.150 nan 0.000 0.509 355 A N 1.924 124.646 122.820 -0.164 0.000 2.704 355 A HA 0.631 4.951 4.320 0.000 0.000 0.260 355 A C 0.989 178.523 177.584 -0.083 0.000 1.144 355 A CA 0.820 52.785 52.037 -0.120 0.000 0.985 355 A CB -0.546 18.381 19.000 -0.122 0.000 1.256 355 A HN 1.547 nan 8.150 nan 0.000 0.598 356 A N 0.043 122.816 122.820 -0.078 0.000 2.710 356 A HA 0.530 4.850 4.320 0.000 0.000 0.253 356 A C 0.290 177.846 177.584 -0.046 0.000 1.658 356 A CA 0.179 52.183 52.037 -0.056 0.000 0.851 356 A CB -0.318 18.651 19.000 -0.053 0.000 1.658 356 A HN 0.279 nan 8.150 nan 0.000 0.585 357 D N -1.492 118.886 120.400 -0.036 0.000 2.364 357 D HA 0.288 4.928 4.640 0.000 0.000 0.236 357 D C 1.303 177.585 176.300 -0.030 0.000 1.221 357 D CA 0.954 54.937 54.000 -0.029 0.000 0.891 357 D CB 0.662 41.449 40.800 -0.022 0.000 1.190 357 D HN 0.545 nan 8.370 nan 0.000 0.449 358 A N 1.675 124.481 122.820 -0.023 0.000 2.076 358 A HA 0.264 4.585 4.320 0.000 0.000 0.220 358 A C 0.842 178.414 177.584 -0.020 0.000 1.160 358 A CA 1.727 53.751 52.037 -0.021 0.000 0.653 358 A CB -0.382 18.610 19.000 -0.013 0.000 0.801 358 A HN 0.647 nan 8.150 nan 0.000 0.455 359 A N -2.581 120.228 122.820 -0.019 0.000 2.520 359 A HA 0.821 5.141 4.320 0.000 0.000 0.298 359 A C -0.129 177.445 177.584 -0.017 0.000 1.051 359 A CA 0.145 52.173 52.037 -0.016 0.000 0.690 359 A CB 0.635 19.631 19.000 -0.007 0.000 1.281 359 A HN 2.204 nan 8.150 nan 0.000 0.402 360 A N 0.185 122.995 122.820 -0.016 0.000 2.438 360 A HA 0.565 4.886 4.320 0.000 0.000 0.684 360 A C 0.629 178.199 177.584 -0.024 0.000 0.156 360 A CA 0.257 52.285 52.037 -0.016 0.000 0.057 360 A CB -1.784 17.206 19.000 -0.016 0.000 3.956 360 A HN 2.967 nan 8.150 nan 0.000 0.547 361 A N -1.743 121.065 122.820 -0.020 0.000 1.978 361 A HA 0.275 4.595 4.320 0.000 0.000 0.260 361 A C 1.690 179.253 177.584 -0.035 0.000 1.340 361 A CA 1.772 53.793 52.037 -0.027 0.000 0.740 361 A CB -1.796 17.178 19.000 -0.043 0.000 1.189 361 A HN 2.693 nan 8.150 nan 0.000 0.299 362 A N 2.962 125.785 122.820 0.005 0.000 1.840 362 A HA 0.301 4.621 4.320 0.000 0.000 0.214 362 A C -0.749 176.843 177.584 0.015 0.000 1.198 362 A CA 1.142 53.195 52.037 0.027 0.000 0.608 362 A CB -1.043 17.996 19.000 0.065 0.000 0.839 362 A HN 0.671 nan 8.150 nan 0.000 0.443 363 P HA 0.022 nan 4.420 nan 0.000 0.251 363 P C 0.682 177.986 177.300 0.007 0.000 1.154 363 P CA 1.425 64.531 63.100 0.011 0.000 0.805 363 P CB -0.160 31.545 31.700 0.009 0.000 0.759 364 S N 3.027 118.732 115.700 0.008 0.000 3.118 364 S HA -0.386 4.084 4.470 0.000 0.000 0.631 364 S C 1.197 175.805 174.600 0.012 0.000 2.944 364 S CA 1.630 59.836 58.200 0.010 0.000 3.398 364 S CB -1.320 61.888 63.200 0.013 0.000 0.312 364 S HN 0.575 nan 8.310 nan 0.000 1.625 365 E N -0.035 120.173 120.200 0.013 0.000 3.673 365 E HA -0.290 4.060 4.350 0.000 0.000 0.332 365 E C 0.394 176.998 176.600 0.007 0.000 1.360 365 E CA 2.385 58.791 56.400 0.009 0.000 1.757 365 E CB -1.203 28.500 29.700 0.005 0.000 1.646 365 E HN 1.666 nan 8.360 nan 0.000 0.353 366 I N 0.385 120.958 120.570 0.005 0.000 2.722 366 I HA 0.509 4.679 4.170 0.000 0.000 0.292 366 I C -2.569 173.550 176.117 0.003 0.000 1.267 366 I CA -1.787 59.516 61.300 0.004 0.000 1.036 366 I CB 1.870 39.873 38.000 0.005 0.000 1.281 366 I HN 0.323 nan 8.210 nan 0.000 0.423 367 P HA 0.538 nan 4.420 nan 0.000 0.301 367 P C -0.212 177.090 177.300 0.003 0.000 1.361 367 P CA -0.483 62.619 63.100 0.003 0.000 0.994 367 P CB 1.930 33.631 31.700 0.002 0.000 1.234 368 G N 1.235 110.037 108.800 0.003 0.000 3.591 368 G HA2 0.208 4.168 3.960 0.000 0.000 0.282 368 G HA3 0.208 4.168 3.960 0.000 0.000 0.282 368 G C 0.025 174.927 174.900 0.004 0.000 1.238 368 G CA -0.256 44.846 45.100 0.004 0.000 0.993 368 G HN 0.343 nan 8.290 nan 0.000 0.542 369 K N -0.374 120.028 120.400 0.004 0.000 2.469 369 K HA 0.351 4.671 4.320 0.000 0.000 0.254 369 K C 0.546 177.148 176.600 0.004 0.000 0.939 369 K CA -1.097 55.192 56.287 0.004 0.000 0.812 369 K CB 1.800 34.302 32.500 0.004 0.000 1.301 369 K HN -0.197 nan 8.250 nan 0.000 0.433 370 M N 0.852 120.455 119.600 0.005 0.000 2.159 370 M HA -0.134 4.346 4.480 0.000 0.000 0.263 370 M C 1.856 178.159 176.300 0.004 0.000 1.063 370 M CA 1.703 57.006 55.300 0.005 0.000 1.110 370 M CB -0.740 31.863 32.600 0.006 0.000 1.374 370 M HN 0.799 nan 8.290 nan 0.000 0.411 371 E N 0.459 120.662 120.200 0.004 0.000 2.110 371 E HA -0.212 4.139 4.350 0.000 0.000 0.193 371 E C 1.390 177.992 176.600 0.002 0.000 0.988 371 E CA 1.282 57.684 56.400 0.003 0.000 0.804 371 E CB 0.160 29.862 29.700 0.003 0.000 0.745 371 E HN 0.449 nan 8.360 nan 0.000 0.458 372 D N -0.258 120.143 120.400 0.002 0.000 2.194 372 D HA -0.076 4.564 4.640 0.000 0.000 0.204 372 D C 1.822 178.122 176.300 0.001 0.000 0.964 372 D CA 0.947 54.947 54.000 0.001 0.000 0.846 372 D CB 0.034 40.835 40.800 0.001 0.000 0.962 372 D HN 0.263 nan 8.370 nan 0.000 0.490 373 A N 1.135 123.956 122.820 0.002 0.000 1.902 373 A HA -0.125 4.195 4.320 0.000 0.000 0.217 373 A C 2.359 179.943 177.584 0.001 0.000 1.181 373 A CA 0.866 52.904 52.037 0.001 0.000 0.623 373 A CB -0.714 18.288 19.000 0.003 0.000 0.818 373 A HN 0.166 nan 8.150 nan 0.000 0.443 374 L N -0.931 120.293 121.223 0.002 0.000 2.093 374 L HA -0.153 4.187 4.340 0.000 0.000 0.208 374 L C 3.089 179.959 176.870 -0.000 0.000 1.085 374 L CA 0.895 55.736 54.840 0.001 0.000 0.755 374 L CB -0.545 41.516 42.059 0.003 0.000 0.904 374 L HN 0.438 nan 8.230 nan 0.000 0.435 375 A N 0.228 123.048 122.820 -0.000 0.000 1.902 375 A HA -0.197 4.124 4.320 0.000 0.000 0.217 375 A C 2.555 180.137 177.584 -0.004 0.000 1.181 375 A CA 1.798 53.834 52.037 -0.002 0.000 0.623 375 A CB -0.712 18.288 19.000 -0.001 0.000 0.818 375 A HN 0.395 nan 8.150 nan 0.000 0.443 376 A N -0.459 122.358 122.820 -0.004 0.000 1.883 376 A HA -0.097 4.223 4.320 0.000 0.000 0.217 376 A C 2.073 179.651 177.584 -0.009 0.000 1.186 376 A CA 1.764 53.796 52.037 -0.007 0.000 0.624 376 A CB -0.711 18.284 19.000 -0.007 0.000 0.822 376 A HN 0.786 nan 8.150 nan 0.000 0.444 377 L N -0.171 121.048 121.223 -0.007 0.000 2.349 377 L HA -0.112 4.228 4.340 0.000 0.000 0.220 377 L C 1.402 178.268 176.870 -0.007 0.000 1.130 377 L CA 2.024 56.860 54.840 -0.007 0.000 0.791 377 L CB -0.357 41.700 42.059 -0.003 0.000 0.918 377 L HN 0.523 nan 8.230 nan 0.000 0.444 378 E N -2.092 118.104 120.200 -0.006 0.000 2.583 378 E HA 0.074 4.424 4.350 0.000 0.000 0.213 378 E C 1.132 177.728 176.600 -0.007 0.000 0.989 378 E CA 0.013 56.410 56.400 -0.005 0.000 0.991 378 E CB 0.453 30.152 29.700 -0.002 0.000 1.040 378 E HN 0.611 nan 8.360 nan 0.000 0.481 379 Q N -0.081 119.714 119.800 -0.009 0.000 2.384 379 Q HA 0.054 4.394 4.340 0.000 0.000 0.264 379 Q C -0.290 175.700 176.000 -0.015 0.000 0.825 379 Q CA 0.243 56.040 55.803 -0.011 0.000 0.984 379 Q CB 1.185 29.917 28.738 -0.009 0.000 1.183 379 Q HN -0.073 nan 8.270 nan 0.000 0.537 380 D N -0.734 119.655 120.400 -0.018 0.000 2.411 380 D HA 0.399 5.039 4.640 0.000 0.000 0.239 380 D C -0.211 176.073 176.300 -0.027 0.000 1.307 380 D CA 0.402 54.386 54.000 -0.026 0.000 0.930 380 D CB 0.510 41.292 40.800 -0.030 0.000 1.395 380 D HN 0.204 nan 8.370 nan 0.000 0.536 381 A N 3.054 125.859 122.820 -0.025 0.000 3.829 381 A HA -0.232 4.088 4.320 0.000 0.000 0.264 381 A C 1.307 178.874 177.584 -0.028 0.000 0.998 381 A CA 1.666 53.689 52.037 -0.022 0.000 1.270 381 A CB -1.064 17.927 19.000 -0.016 0.000 1.063 381 A HN 0.489 nan 8.150 nan 0.000 0.879 382 E N -2.817 117.359 120.200 -0.039 0.000 2.583 382 E HA 0.149 4.499 4.350 0.000 0.000 0.204 382 E C 1.348 177.907 176.600 -0.069 0.000 0.860 382 E CA 0.788 57.159 56.400 -0.048 0.000 1.473 382 E CB -0.544 29.129 29.700 -0.046 0.000 1.469 382 E HN 0.642 nan 8.360 nan 0.000 0.788 383 C N 1.411 120.664 119.300 -0.079 0.000 2.466 383 C HA 0.112 4.573 4.460 0.000 0.000 0.283 383 C C 0.715 175.654 174.990 -0.084 0.000 1.472 383 C CA 0.141 59.098 59.018 -0.102 0.000 1.765 383 C CB -0.984 26.694 27.740 -0.103 0.000 1.724 383 C HN 0.050 nan 8.230 nan 0.000 0.560 384 L N -0.053 121.135 121.223 -0.058 0.000 2.346 384 L HA 0.330 4.670 4.340 0.000 0.000 0.276 384 L C 0.595 177.446 176.870 -0.030 0.000 1.006 384 L CA -0.239 54.577 54.840 -0.041 0.000 0.817 384 L CB 0.911 42.953 42.059 -0.029 0.000 1.272 384 L HN 0.102 nan 8.230 nan 0.000 0.421 385 K N 0.991 121.379 120.400 -0.021 0.000 3.012 385 K HA -0.229 4.091 4.320 0.000 0.000 0.259 385 K C 0.103 176.696 176.600 -0.012 0.000 0.989 385 K CA 0.714 56.996 56.287 -0.008 0.000 0.728 385 K CB -1.300 31.200 32.500 0.000 0.000 1.260 385 K HN 0.691 nan 8.250 nan 0.000 0.480 386 A N 1.110 123.916 122.820 -0.024 0.000 2.524 386 A HA 0.471 4.791 4.320 0.000 0.000 0.250 386 A C 1.267 178.840 177.584 -0.018 0.000 1.078 386 A CA 0.793 52.813 52.037 -0.028 0.000 0.761 386 A CB 0.002 18.974 19.000 -0.047 0.000 1.012 386 A HN 0.927 nan 8.150 nan 0.000 0.500 387 G N 1.113 109.905 108.800 -0.013 0.000 2.804 387 G HA2 0.142 4.102 3.960 0.000 0.000 0.230 387 G HA3 0.142 4.102 3.960 0.000 0.000 0.230 387 G C -0.022 174.880 174.900 0.003 0.000 1.386 387 G CA -0.452 44.644 45.100 -0.007 0.000 0.875 387 G HN 2.077 nan 8.290 nan 0.000 0.557 388 L N -2.657 118.571 121.223 0.008 0.000 0.591 388 L HA 0.019 4.359 4.340 0.000 0.000 0.356 388 L C 1.148 178.038 176.870 0.033 0.000 1.007 388 L CA 0.947 55.802 54.840 0.024 0.000 1.223 388 L CB -0.922 41.154 42.059 0.029 0.000 0.022 388 L HN 2.330 nan 8.230 nan 0.000 0.093 389 G N -1.163 107.665 108.800 0.048 0.000 2.658 389 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 389 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 389 G C 0.032 174.983 174.900 0.085 0.000 1.320 389 G CA 0.546 45.680 45.100 0.057 0.000 0.933 389 G HN 1.032 nan 8.290 nan 0.000 0.476 390 E N -2.049 118.216 120.200 0.107 0.000 4.207 390 E HA -0.253 4.097 4.350 0.000 0.000 0.382 390 E C 1.736 178.386 176.600 0.083 0.000 0.552 390 E CA 1.374 57.827 56.400 0.088 0.000 1.616 390 E CB -1.491 28.242 29.700 0.055 0.000 1.908 390 E HN 0.914 nan 8.360 nan 0.000 0.413 391 A N 0.545 123.421 122.820 0.093 0.000 1.908 391 A HA -0.140 4.180 4.320 0.000 0.000 0.218 391 A C 1.740 179.392 177.584 0.114 0.000 1.181 391 A CA 1.784 53.872 52.037 0.085 0.000 0.627 391 A CB -0.765 18.285 19.000 0.084 0.000 0.818 391 A HN 0.464 nan 8.150 nan 0.000 0.445 392 F N 0.598 120.544 119.950 -0.006 0.000 2.134 392 F HA -0.128 4.399 4.527 0.000 0.000 0.299 392 F C 1.948 177.735 175.800 -0.021 0.000 1.097 392 F CA 1.544 59.534 58.000 -0.017 0.000 1.264 392 F CB -0.218 38.769 39.000 -0.022 0.000 1.001 392 F HN 0.191 nan 8.300 nan 0.000 0.479 393 I N 1.041 121.639 120.570 0.047 0.000 2.113 393 I HA -0.345 3.825 4.170 0.000 0.000 0.238 393 I C 2.722 178.765 176.117 -0.123 0.000 1.070 393 I CA 1.932 63.195 61.300 -0.060 0.000 1.332 393 I CB -0.670 37.351 38.000 0.035 0.000 1.044 393 I HN 0.146 nan 8.210 nan 0.000 0.402 394 R N 1.879 122.338 120.500 -0.069 0.000 2.120 394 R HA -0.106 4.234 4.340 0.000 0.000 0.234 394 R C 2.249 178.474 176.300 -0.126 0.000 1.123 394 R CA 1.431 57.481 56.100 -0.084 0.000 0.975 394 R CB -0.745 29.531 30.300 -0.041 0.000 0.866 394 R HN 0.298 nan 8.270 nan 0.000 0.446 395 A N 1.686 124.429 122.820 -0.128 0.000 1.877 395 A HA -0.005 4.315 4.320 0.000 0.000 0.216 395 A C 2.544 180.001 177.584 -0.212 0.000 1.186 395 A CA 1.658 53.612 52.037 -0.139 0.000 0.620 395 A CB -0.756 18.182 19.000 -0.104 0.000 0.822 395 A HN 0.547 nan 8.150 nan 0.000 0.443 396 A N -0.766 121.859 122.820 -0.325 0.000 1.897 396 A HA 0.065 4.385 4.320 0.000 0.000 0.215 396 A C 2.202 179.643 177.584 -0.239 0.000 1.181 396 A CA 1.625 53.467 52.037 -0.325 0.000 0.620 396 A CB -0.870 17.832 19.000 -0.497 0.000 0.821 396 A HN 0.377 nan 8.150 nan 0.000 0.443 397 V N 0.009 119.790 119.914 -0.221 0.000 2.427 397 V HA -0.226 3.894 4.120 0.000 0.000 0.248 397 V C 3.024 178.966 176.094 -0.255 0.000 1.051 397 V CA 1.725 63.912 62.300 -0.189 0.000 1.048 397 V CB -1.157 30.581 31.823 -0.143 0.000 0.666 397 V HN 0.606 nan 8.190 nan 0.000 0.456 398 A N 0.202 122.828 122.820 -0.324 0.000 1.908 398 A HA -0.175 4.145 4.320 0.000 0.000 0.218 398 A C 2.455 179.547 177.584 -0.820 0.000 1.181 398 A CA 2.186 53.858 52.037 -0.609 0.000 0.627 398 A CB -0.795 17.900 19.000 -0.509 0.000 0.818 398 A HN 0.574 nan 8.150 nan 0.000 0.445 399 A N -0.204 122.384 122.820 -0.387 0.000 1.908 399 A HA 0.122 4.442 4.320 0.000 0.000 0.218 399 A C 2.516 180.030 177.584 -0.118 0.000 1.181 399 A CA 2.263 54.209 52.037 -0.150 0.000 0.627 399 A CB -1.027 17.935 19.000 -0.064 0.000 0.818 399 A HN 1.084 nan 8.150 nan 0.000 0.445 400 A N -0.350 122.381 122.820 -0.148 0.000 1.873 400 A HA -0.141 4.180 4.320 0.000 0.000 0.215 400 A C 2.116 179.640 177.584 -0.100 0.000 1.186 400 A CA 1.761 53.739 52.037 -0.099 0.000 0.616 400 A CB -0.439 18.503 19.000 -0.097 0.000 0.823 400 A HN 0.527 nan 8.150 nan 0.000 0.442 401 K N -1.198 119.093 120.400 -0.181 0.000 2.103 401 K HA -0.169 4.151 4.320 0.000 0.000 0.207 401 K C 1.834 178.404 176.600 -0.050 0.000 1.048 401 K CA 1.855 58.052 56.287 -0.150 0.000 0.930 401 K CB -0.412 31.955 32.500 -0.221 0.000 0.716 401 K HN 0.740 nan 8.250 nan 0.000 0.444 402 Y N 1.110 121.398 120.300 -0.020 0.000 2.181 402 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 402 Y C 2.313 178.204 175.900 -0.016 0.000 1.146 402 Y CA 0.753 58.843 58.100 -0.016 0.000 1.164 402 Y CB -0.059 38.390 38.460 -0.017 0.000 0.982 402 Y HN 0.186 nan 8.280 nan 0.000 0.515 403 E N 0.415 120.692 120.200 0.129 0.000 2.047 403 E HA -0.188 4.162 4.350 0.000 0.000 0.191 403 E C 2.162 178.784 176.600 0.036 0.000 0.987 403 E CA 1.153 57.590 56.400 0.063 0.000 0.799 403 E CB -0.252 29.468 29.700 0.033 0.000 0.752 403 E HN 0.466 nan 8.360 nan 0.000 0.449 404 L N 1.009 122.243 121.223 0.020 0.000 2.017 404 L HA -0.207 4.133 4.340 0.000 0.000 0.208 404 L C 2.377 179.256 176.870 0.015 0.000 1.073 404 L CA 1.324 56.167 54.840 0.006 0.000 0.745 404 L CB -0.353 41.700 42.059 -0.010 0.000 0.894 404 L HN 0.121 nan 8.230 nan 0.000 0.432 405 E N -0.182 120.040 120.200 0.036 0.000 2.150 405 E HA -0.179 4.171 4.350 0.000 0.000 0.193 405 E C 1.897 178.520 176.600 0.039 0.000 0.985 405 E CA 0.827 57.254 56.400 0.045 0.000 0.814 405 E CB -0.060 29.688 29.700 0.080 0.000 0.752 405 E HN 0.453 nan 8.360 nan 0.000 0.466 406 N N 1.080 119.807 118.700 0.044 0.000 2.142 406 N HA -0.145 4.595 4.740 0.000 0.000 0.186 406 N C 1.539 177.052 175.510 0.006 0.000 1.023 406 N CA 0.994 54.059 53.050 0.025 0.000 0.852 406 N CB -0.104 38.399 38.487 0.027 0.000 0.998 406 N HN 0.281 nan 8.380 nan 0.000 0.424 407 E N 0.755 120.956 120.200 0.001 0.000 2.072 407 E HA -0.113 4.237 4.350 0.000 0.000 0.191 407 E C 1.666 178.249 176.600 -0.029 0.000 0.985 407 E CA 0.785 57.176 56.400 -0.015 0.000 0.801 407 E CB -0.040 29.652 29.700 -0.014 0.000 0.750 407 E HN 0.470 nan 8.360 nan 0.000 0.452 408 E N 0.036 120.222 120.200 -0.024 0.000 2.072 408 E HA -0.143 4.207 4.350 0.000 0.000 0.191 408 E C 2.138 178.705 176.600 -0.055 0.000 0.985 408 E CA 1.184 57.560 56.400 -0.039 0.000 0.801 408 E CB -0.063 29.624 29.700 -0.022 0.000 0.750 408 E HN 0.081 nan 8.360 nan 0.000 0.452 409 T N 0.522 115.061 114.554 -0.025 0.000 2.867 409 T HA -0.127 4.223 4.350 0.000 0.000 0.268 409 T C 1.258 175.933 174.700 -0.043 0.000 1.057 409 T CA 1.265 63.355 62.100 -0.016 0.000 1.136 409 T CB -0.138 68.746 68.868 0.027 0.000 0.874 409 T HN 0.048 nan 8.240 nan 0.000 0.466 410 D N 0.946 121.320 120.400 -0.044 0.000 2.117 410 D HA 0.049 4.689 4.640 0.000 0.000 0.198 410 D C 2.326 178.563 176.300 -0.105 0.000 0.982 410 D CA 1.226 55.193 54.000 -0.055 0.000 0.828 410 D CB -0.511 40.266 40.800 -0.038 0.000 0.967 410 D HN 0.485 nan 8.370 nan 0.000 0.464 411 A N 1.091 123.839 122.820 -0.120 0.000 1.877 411 A HA -0.206 4.114 4.320 0.000 0.000 0.216 411 A C 2.075 179.487 177.584 -0.286 0.000 1.186 411 A CA 1.487 53.425 52.037 -0.164 0.000 0.620 411 A CB -0.554 18.370 19.000 -0.126 0.000 0.822 411 A HN 0.191 nan 8.150 nan 0.000 0.443 412 E N -0.719 119.272 120.200 -0.348 0.000 2.077 412 E HA -0.135 4.216 4.350 0.000 0.000 0.193 412 E C 2.158 178.192 176.600 -0.943 0.000 0.989 412 E CA 0.764 56.738 56.400 -0.710 0.000 0.800 412 E CB -0.399 28.957 29.700 -0.573 0.000 0.746 412 E HN 0.620 nan 8.360 nan 0.000 0.452 413 G N 1.701 110.269 108.800 -0.387 0.000 2.476 413 G HA2 -0.307 3.654 3.960 0.000 0.000 0.218 413 G HA3 -0.307 3.654 3.960 0.000 0.000 0.218 413 G C 1.446 176.248 174.900 -0.163 0.000 1.164 413 G CA 0.941 45.972 45.100 -0.114 0.000 0.768 413 G HN 0.136 nan 8.290 nan 0.000 0.560 414 N N 0.759 119.328 118.700 -0.218 0.000 2.084 414 N HA -0.052 4.688 4.740 0.000 0.000 0.190 414 N C 2.168 177.466 175.510 -0.354 0.000 1.030 414 N CA 1.053 53.976 53.050 -0.212 0.000 0.849 414 N CB -0.327 38.058 38.487 -0.170 0.000 1.012 414 N HN 0.372 nan 8.380 nan 0.000 0.423 415 K N 0.157 120.235 120.400 -0.537 0.000 2.063 415 K HA -0.058 4.262 4.320 0.000 0.000 0.208 415 K C 2.058 177.944 176.600 -1.190 0.000 1.048 415 K CA 1.031 56.802 56.287 -0.861 0.000 0.928 415 K CB -0.296 31.720 32.500 -0.807 0.000 0.713 415 K HN 0.190 nan 8.250 nan 0.000 0.442 416 F N 1.196 120.706 119.950 -0.733 0.000 2.095 416 F HA -0.225 4.303 4.527 0.001 0.000 0.298 416 F C 2.183 177.364 175.800 -1.032 0.000 1.104 416 F CA 0.578 58.080 58.000 -0.831 0.000 1.232 416 F CB -0.361 38.356 39.000 -0.472 0.000 0.987 416 F HN -0.060 nan 8.300 nan 0.000 0.475 417 L N 0.079 121.118 121.223 -0.307 0.000 2.042 417 L HA -0.231 4.109 4.340 0.000 0.000 0.210 417 L C 2.178 178.971 176.870 -0.127 0.000 1.076 417 L CA 1.491 56.283 54.840 -0.081 0.000 0.749 417 L CB -0.703 41.365 42.059 0.014 0.000 0.893 417 L HN 0.177 nan 8.230 nan 0.000 0.432 418 E N -0.932 119.114 120.200 -0.256 0.000 2.409 418 E HA -0.185 4.165 4.350 0.000 0.000 0.198 418 E C 1.788 178.352 176.600 -0.060 0.000 1.024 418 E CA 0.936 57.226 56.400 -0.183 0.000 0.861 418 E CB 0.029 29.582 29.700 -0.245 0.000 0.788 418 E HN 0.638 nan 8.360 nan 0.000 0.521 419 Y N -1.613 118.593 120.300 -0.155 0.000 2.503 419 Y HA 0.066 4.616 4.550 -0.000 0.000 0.277 419 Y C 1.683 177.584 175.900 0.000 0.000 1.102 419 Y CA -0.282 57.747 58.100 -0.118 0.000 1.261 419 Y CB 0.208 38.562 38.460 -0.176 0.000 1.096 419 Y HN 0.016 nan 8.280 nan 0.000 0.546 420 F N 1.097 121.162 119.950 0.193 0.000 2.367 420 F HA -0.016 4.511 4.527 0.001 0.000 0.298 420 F C 1.446 177.294 175.800 0.080 0.000 1.094 420 F CA -0.300 57.770 58.000 0.116 0.000 1.409 420 F CB -0.015 39.037 39.000 0.087 0.000 1.064 420 F HN -0.069 nan 8.300 nan 0.000 0.528 421 I N 0.000 120.710 120.570 0.234 0.000 2.984 421 I HA 0.000 4.170 4.170 0.000 0.000 0.288 421 I CA 0.000 61.385 61.300 0.142 0.000 1.566 421 I CB 0.000 38.057 38.000 0.095 0.000 1.214 421 I HN 0.000 nan 8.210 nan 0.000 0.494