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 1x0l_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGHEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVEKILS CHATLFGAAT XXXXXVPGFF GAIRYLRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCAMQLV MRPERFDVIV TTNLLGDILS DLAAGLVGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAXXIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPRT PDLGGDATTE AFTEAVVEAL KSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.417 177.584 -0.279 0.000 1.274 2 A CA 0.000 51.891 52.037 -0.243 0.000 0.836 2 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 3 Y N 0.735 120.951 120.300 -0.139 0.000 2.319 3 Y HA 0.528 5.084 4.550 0.012 0.000 0.328 3 Y C 1.129 177.035 175.900 0.009 0.000 1.133 3 Y CA 0.377 58.383 58.100 -0.157 0.000 1.265 3 Y CB 0.957 39.300 38.460 -0.195 0.000 1.218 3 Y HN 0.543 nan 8.280 nan 0.000 0.508 4 R N 3.890 124.672 120.500 0.471 0.000 2.229 4 R HA 0.438 4.785 4.340 0.012 0.000 0.332 4 R C -1.227 175.195 176.300 0.204 0.000 0.989 4 R CA -0.492 55.738 56.100 0.216 0.000 0.842 4 R CB 0.700 31.084 30.300 0.140 0.000 1.119 4 R HN 0.489 nan 8.270 nan 0.000 0.456 5 I N 2.855 123.475 120.570 0.084 0.000 2.378 5 I HA 0.154 4.331 4.170 0.012 0.000 0.291 5 I C 0.217 176.481 176.117 0.244 0.000 0.992 5 I CA -1.098 60.309 61.300 0.177 0.000 1.154 5 I CB 1.440 39.558 38.000 0.196 0.000 1.315 5 I HN 0.676 nan 8.210 nan 0.000 0.448 6 C N 8.125 127.558 119.300 0.221 0.000 2.325 6 C HA 0.544 5.011 4.460 0.012 0.000 0.347 6 C C 0.114 175.239 174.990 0.224 0.000 1.263 6 C CA -0.455 58.685 59.018 0.203 0.000 1.806 6 C CB -0.789 27.043 27.740 0.154 0.000 2.405 6 C HN 0.636 nan 8.230 nan 0.000 0.537 7 L N 7.615 128.965 121.223 0.213 0.000 2.287 7 L HA 0.579 4.926 4.340 0.012 0.000 0.287 7 L C -0.265 176.690 176.870 0.143 0.000 1.022 7 L CA -0.248 54.691 54.840 0.166 0.000 0.814 7 L CB 1.119 43.241 42.059 0.105 0.000 1.217 7 L HN 0.576 nan 8.230 nan 0.000 0.420 8 I N 2.860 123.526 120.570 0.160 0.000 2.448 8 I HA 0.178 4.355 4.170 0.012 0.000 0.281 8 I C 0.770 176.911 176.117 0.040 0.000 1.027 8 I CA -0.311 61.099 61.300 0.184 0.000 1.111 8 I CB 1.985 40.210 38.000 0.375 0.000 1.236 8 I HN 0.686 nan 8.210 nan 0.000 0.452 9 E N 4.164 124.344 120.200 -0.034 0.000 2.106 9 E HA 0.022 4.379 4.350 0.012 0.000 0.192 9 E C 1.440 177.777 176.600 -0.439 0.000 0.984 9 E CA 0.846 57.121 56.400 -0.209 0.000 0.806 9 E CB 0.106 29.737 29.700 -0.115 0.000 0.750 9 E HN 0.941 nan 8.360 nan 0.000 0.458 10 G N 1.519 110.160 108.800 -0.265 0.000 2.512 10 G HA2 -0.232 3.735 3.960 0.012 0.000 0.254 10 G HA3 -0.232 3.735 3.960 0.012 0.000 0.254 10 G C -0.626 174.103 174.900 -0.285 0.000 1.199 10 G CA 0.062 45.020 45.100 -0.236 0.000 0.941 10 G HN 0.206 nan 8.290 nan 0.000 0.569 11 D N 1.092 121.364 120.400 -0.214 0.000 2.442 11 D HA 0.527 5.174 4.640 0.012 0.000 0.254 11 D C 1.475 177.665 176.300 -0.183 0.000 1.069 11 D CA 0.772 54.720 54.000 -0.086 0.000 1.017 11 D CB 0.637 41.507 40.800 0.115 0.000 1.172 11 D HN 1.524 nan 8.370 nan 0.000 0.561 12 G N 1.131 109.958 108.800 0.045 0.000 2.686 12 G HA2 -0.389 3.578 3.960 0.012 0.000 0.359 12 G HA3 -0.389 3.578 3.960 0.012 0.000 0.359 12 G C 1.373 176.275 174.900 0.002 0.000 1.222 12 G CA 1.400 46.538 45.100 0.064 0.000 0.956 12 G HN 0.730 nan 8.290 nan 0.000 0.565 13 I N -0.170 120.354 120.570 -0.078 0.000 2.530 13 I HA 0.048 4.225 4.170 0.012 0.000 0.257 13 I C 2.531 178.560 176.117 -0.146 0.000 1.179 13 I CA 2.122 63.363 61.300 -0.098 0.000 1.440 13 I CB -1.055 36.856 38.000 -0.148 0.000 1.087 13 I HN 0.514 nan 8.210 nan 0.000 0.440 14 G N 1.174 109.816 108.800 -0.263 0.000 2.450 14 G HA2 -0.242 3.725 3.960 0.012 0.000 0.220 14 G HA3 -0.242 3.725 3.960 0.012 0.000 0.220 14 G C 1.418 176.147 174.900 -0.284 0.000 1.130 14 G CA 0.892 45.784 45.100 -0.347 0.000 0.760 14 G HN 0.549 nan 8.290 nan 0.000 0.557 15 H N 0.272 119.295 119.070 -0.078 0.000 2.521 15 H HA 0.039 4.602 4.556 0.012 0.000 0.286 15 H C 2.145 177.446 175.328 -0.046 0.000 1.034 15 H CA 1.326 57.343 56.048 -0.052 0.000 1.278 15 H CB 0.314 30.055 29.762 -0.034 0.000 1.386 15 H HN 0.551 nan 8.280 nan 0.000 0.567 16 E N 0.132 120.354 120.200 0.037 0.000 2.206 16 E HA -0.039 4.318 4.350 0.012 0.000 0.195 16 E C 2.346 178.943 176.600 -0.006 0.000 0.935 16 E CA 0.672 57.082 56.400 0.017 0.000 0.875 16 E CB 0.399 30.105 29.700 0.010 0.000 0.841 16 E HN 0.259 nan 8.360 nan 0.000 0.477 17 V N -0.366 119.529 119.914 -0.031 0.000 2.719 17 V HA -0.089 4.038 4.120 0.012 0.000 0.252 17 V C 1.994 178.072 176.094 -0.025 0.000 1.065 17 V CA 0.757 63.045 62.300 -0.020 0.000 1.086 17 V CB -0.308 31.501 31.823 -0.023 0.000 0.700 17 V HN 0.115 nan 8.190 nan 0.000 0.467 18 I N 0.893 121.430 120.570 -0.054 0.000 2.233 18 I HA 0.011 4.188 4.170 0.012 0.000 0.243 18 I C 0.217 176.301 176.117 -0.055 0.000 1.093 18 I CA 1.084 62.351 61.300 -0.054 0.000 1.380 18 I CB -2.443 35.511 38.000 -0.075 0.000 1.067 18 I HN 0.334 nan 8.210 nan 0.000 0.413 19 P HA -0.071 nan 4.420 nan 0.000 0.218 19 P C 1.690 178.957 177.300 -0.055 0.000 1.149 19 P CA 1.656 64.717 63.100 -0.064 0.000 0.817 19 P CB 0.064 31.743 31.700 -0.033 0.000 0.785 20 A N 0.200 123.007 122.820 -0.021 0.000 1.877 20 A HA -0.129 4.198 4.320 0.012 0.000 0.216 20 A C 2.321 179.904 177.584 -0.002 0.000 1.186 20 A CA 2.127 54.166 52.037 0.004 0.000 0.620 20 A CB -1.624 17.399 19.000 0.039 0.000 0.822 20 A HN 0.187 nan 8.150 nan 0.000 0.443 21 A N -0.308 122.509 122.820 -0.005 0.000 1.902 21 A HA -0.182 4.145 4.320 0.012 0.000 0.217 21 A C 2.255 179.824 177.584 -0.024 0.000 1.181 21 A CA 1.796 53.834 52.037 0.002 0.000 0.623 21 A CB -0.528 18.479 19.000 0.012 0.000 0.818 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 R N -0.715 119.727 120.500 -0.096 0.000 2.091 22 R HA -0.158 4.189 4.340 0.012 0.000 0.238 22 R C 2.299 178.522 176.300 -0.129 0.000 1.136 22 R CA 1.349 57.312 56.100 -0.228 0.000 0.959 22 R CB -0.227 29.806 30.300 -0.445 0.000 0.856 22 R HN 0.378 nan 8.270 nan 0.000 0.437 23 R N 0.173 120.624 120.500 -0.080 0.000 2.080 23 R HA -0.106 4.241 4.340 0.012 0.000 0.236 23 R C 2.320 178.621 176.300 0.000 0.000 1.137 23 R CA 1.548 57.628 56.100 -0.034 0.000 0.943 23 R CB -0.940 29.347 30.300 -0.023 0.000 0.846 23 R HN 0.193 nan 8.270 nan 0.000 0.431 24 V N 1.899 121.815 119.914 0.004 0.000 2.343 24 V HA -0.214 3.913 4.120 0.012 0.000 0.247 24 V C 2.600 178.714 176.094 0.033 0.000 1.051 24 V CA 1.504 63.811 62.300 0.012 0.000 1.036 24 V CB -0.559 31.270 31.823 0.009 0.000 0.654 24 V HN 0.205 nan 8.190 nan 0.000 0.451 25 L N -0.194 121.065 121.223 0.060 0.000 2.012 25 L HA -0.222 4.125 4.340 0.012 0.000 0.210 25 L C 2.668 179.624 176.870 0.143 0.000 1.073 25 L CA 1.872 56.781 54.840 0.115 0.000 0.748 25 L CB -0.641 41.552 42.059 0.223 0.000 0.891 25 L HN 0.410 nan 8.230 nan 0.000 0.431 26 E N 0.035 120.332 120.200 0.160 0.000 2.110 26 E HA -0.209 4.148 4.350 0.012 0.000 0.193 26 E C 2.225 178.875 176.600 0.083 0.000 0.988 26 E CA 1.057 57.549 56.400 0.154 0.000 0.804 26 E CB -0.212 29.571 29.700 0.138 0.000 0.745 26 E HN 0.512 nan 8.360 nan 0.000 0.458 27 A N 1.585 124.437 122.820 0.053 0.000 2.070 27 A HA -0.173 4.154 4.320 0.012 0.000 0.220 27 A C 2.404 180.003 177.584 0.025 0.000 1.159 27 A CA 1.820 53.874 52.037 0.029 0.000 0.656 27 A CB -0.964 18.043 19.000 0.012 0.000 0.800 27 A HN 0.401 nan 8.150 nan 0.000 0.453 28 T N -3.979 110.593 114.554 0.031 0.000 2.962 28 T HA 0.264 4.621 4.350 0.012 0.000 0.270 28 T C 1.620 176.334 174.700 0.023 0.000 1.088 28 T CA 1.311 63.422 62.100 0.019 0.000 1.127 28 T CB -0.448 68.429 68.868 0.014 0.000 0.883 28 T HN 1.706 nan 8.240 nan 0.000 0.493 29 G N 0.986 109.808 108.800 0.036 0.000 2.159 29 G HA2 -0.210 3.757 3.960 0.012 0.000 0.256 29 G HA3 -0.210 3.757 3.960 0.012 0.000 0.256 29 G C -0.030 174.893 174.900 0.038 0.000 0.977 29 G CA 0.156 45.277 45.100 0.034 0.000 0.652 29 G HN 0.653 nan 8.290 nan 0.000 0.531 30 L N 1.917 123.168 121.223 0.046 0.000 2.417 30 L HA 0.363 4.710 4.340 0.012 0.000 0.268 30 L C -1.169 175.740 176.870 0.064 0.000 1.158 30 L CA -1.739 53.139 54.840 0.062 0.000 0.819 30 L CB 0.486 42.582 42.059 0.062 0.000 1.112 30 L HN -0.011 nan 8.230 nan 0.000 0.458 31 P HA 0.181 nan 4.420 nan 0.000 0.268 31 P C -1.050 176.264 177.300 0.024 0.000 1.485 31 P CA 0.241 63.354 63.100 0.022 0.000 1.102 31 P CB 0.138 31.826 31.700 -0.020 0.000 1.501 32 L N 2.762 123.963 121.223 -0.037 0.000 2.333 32 L HA 0.552 4.899 4.340 0.012 0.000 0.269 32 L C 0.596 177.255 176.870 -0.351 0.000 1.010 32 L CA -0.818 53.905 54.840 -0.195 0.000 0.818 32 L CB 2.355 44.241 42.059 -0.289 0.000 1.306 32 L HN 0.212 nan 8.230 nan 0.000 0.430 33 E N 1.319 121.223 120.200 -0.493 0.000 2.317 33 E HA 0.598 4.955 4.350 0.012 0.000 0.270 33 E C -1.729 174.520 176.600 -0.585 0.000 0.885 33 E CA -0.615 55.558 56.400 -0.377 0.000 0.760 33 E CB 2.820 32.451 29.700 -0.114 0.000 1.227 33 E HN 0.222 nan 8.360 nan 0.000 0.434 34 F N 0.421 120.419 119.950 0.080 0.000 2.546 34 F HA 0.515 5.049 4.527 0.011 0.000 0.320 34 F C -0.396 175.446 175.800 0.071 0.000 1.076 34 F CA -1.070 56.978 58.000 0.080 0.000 0.928 34 F CB 1.791 40.833 39.000 0.069 0.000 1.189 34 F HN 0.092 nan 8.300 nan 0.000 0.465 35 V N 1.749 121.824 119.914 0.268 0.000 2.447 35 V HA 0.310 4.437 4.120 0.012 0.000 0.292 35 V C -0.551 175.642 176.094 0.165 0.000 1.021 35 V CA -0.746 61.658 62.300 0.172 0.000 0.850 35 V CB 1.392 33.290 31.823 0.124 0.000 1.005 35 V HN 0.640 nan 8.190 nan 0.000 0.426 36 E N 3.192 123.473 120.200 0.135 0.000 2.338 36 E HA 0.693 5.050 4.350 0.012 0.000 0.272 36 E C -0.045 176.616 176.600 0.101 0.000 1.029 36 E CA 0.300 56.767 56.400 0.112 0.000 0.872 36 E CB 1.467 31.219 29.700 0.087 0.000 1.015 36 E HN 0.931 nan 8.360 nan 0.000 0.417 37 A N 3.786 126.670 122.820 0.108 0.000 2.532 37 A HA 0.698 5.025 4.320 0.012 0.000 0.290 37 A C -1.271 176.380 177.584 0.112 0.000 1.143 37 A CA -0.849 51.249 52.037 0.102 0.000 0.728 37 A CB 1.368 20.432 19.000 0.107 0.000 1.317 37 A HN 0.541 nan 8.150 nan 0.000 0.414 38 E N -0.326 119.935 120.200 0.102 0.000 2.238 38 E HA 0.743 5.100 4.350 0.012 0.000 0.267 38 E C -0.699 175.970 176.600 0.115 0.000 0.887 38 E CA -0.541 55.926 56.400 0.111 0.000 0.769 38 E CB 2.150 31.899 29.700 0.082 0.000 1.187 38 E HN 1.274 nan 8.360 nan 0.000 0.416 39 A N 0.651 123.568 122.820 0.162 0.000 2.594 39 A HA 0.798 5.125 4.320 0.012 0.000 0.296 39 A C -0.193 177.531 177.584 0.234 0.000 1.056 39 A CA -0.000 52.124 52.037 0.145 0.000 0.693 39 A CB 1.634 20.698 19.000 0.108 0.000 1.278 39 A HN 0.943 nan 8.150 nan 0.000 0.408 40 G N -0.056 108.838 108.800 0.157 0.000 2.343 40 G HA2 0.042 4.009 3.960 0.012 0.000 0.562 40 G HA3 0.042 4.009 3.960 0.012 0.000 0.562 40 G C 0.644 175.782 174.900 0.396 0.000 1.269 40 G CA 0.188 45.459 45.100 0.284 0.000 1.011 40 G HN 1.991 nan 8.290 nan 0.000 0.498 41 W N 0.605 122.116 121.300 0.351 0.000 2.354 41 W HA -0.051 4.615 4.660 0.011 0.000 0.315 41 W C 2.013 178.701 176.519 0.281 0.000 1.206 41 W CA 2.392 59.961 57.345 0.373 0.000 1.290 41 W CB -0.126 29.385 29.460 0.085 0.000 1.152 41 W HN 0.820 nan 8.180 nan 0.000 0.489 42 E N -0.203 120.097 120.200 0.167 0.000 2.160 42 E HA -0.203 4.154 4.350 0.012 0.000 0.195 42 E C 2.020 178.604 176.600 -0.026 0.000 0.991 42 E CA 2.094 58.504 56.400 0.017 0.000 0.810 42 E CB -0.473 29.332 29.700 0.177 0.000 0.742 42 E HN 0.168 nan 8.360 nan 0.000 0.466 43 T N 0.766 115.358 114.554 0.064 0.000 2.904 43 T HA -0.116 4.241 4.350 0.012 0.000 0.267 43 T C 1.377 176.076 174.700 -0.002 0.000 1.059 43 T CA 0.685 62.807 62.100 0.037 0.000 1.137 43 T CB -0.243 68.668 68.868 0.072 0.000 0.879 43 T HN 0.169 nan 8.240 nan 0.000 0.467 44 F N 2.345 122.207 119.950 -0.146 0.000 2.113 44 F HA -0.027 4.508 4.527 0.013 0.000 0.297 44 F C 2.132 177.773 175.800 -0.267 0.000 1.103 44 F CA 1.226 59.121 58.000 -0.175 0.000 1.248 44 F CB -0.340 38.641 39.000 -0.032 0.000 0.999 44 F HN 0.154 nan 8.300 nan 0.000 0.475 45 E N -0.237 119.657 120.200 -0.509 0.000 2.265 45 E HA -0.249 4.108 4.350 0.012 0.000 0.196 45 E C 2.111 178.489 176.600 -0.370 0.000 0.996 45 E CA 1.220 57.288 56.400 -0.555 0.000 0.832 45 E CB -0.168 29.244 29.700 -0.480 0.000 0.756 45 E HN 0.464 nan 8.360 nan 0.000 0.491 46 R N -0.103 120.240 120.500 -0.262 0.000 2.195 46 R HA 0.100 4.447 4.340 0.012 0.000 0.197 46 R C 1.840 178.042 176.300 -0.163 0.000 0.990 46 R CA 0.174 56.170 56.100 -0.174 0.000 1.048 46 R CB 0.488 30.723 30.300 -0.107 0.000 0.997 46 R HN -0.104 nan 8.270 nan 0.000 0.502 47 R N -0.667 119.731 120.500 -0.170 0.000 2.279 47 R HA 0.290 4.637 4.340 0.012 0.000 0.195 47 R C 0.967 177.168 176.300 -0.165 0.000 0.905 47 R CA 0.883 56.908 56.100 -0.124 0.000 1.044 47 R CB 0.910 31.173 30.300 -0.061 0.000 1.056 47 R HN 0.464 nan 8.270 nan 0.000 0.535 48 G N 0.713 109.317 108.800 -0.326 0.000 2.176 48 G HA2 -0.241 3.726 3.960 0.012 0.000 0.232 48 G HA3 -0.241 3.726 3.960 0.012 0.000 0.232 48 G C 0.181 175.050 174.900 -0.051 0.000 0.986 48 G CA 0.606 45.462 45.100 -0.406 0.000 0.643 48 G HN 0.468 nan 8.290 nan 0.000 0.522 49 T N -0.774 113.855 114.554 0.125 0.000 2.956 49 T HA 0.596 4.953 4.350 0.012 0.000 0.312 49 T C 1.478 176.192 174.700 0.023 0.000 1.151 49 T CA 0.952 63.195 62.100 0.239 0.000 1.024 49 T CB 1.297 70.238 68.868 0.122 0.000 1.140 49 T HN 1.036 nan 8.240 nan 0.000 0.473 50 S N 2.437 117.876 115.700 -0.435 0.000 2.423 50 S HA 0.069 4.546 4.470 0.012 0.000 0.231 50 S C 0.619 175.005 174.600 -0.357 0.000 1.014 50 S CA 0.591 58.486 58.200 -0.509 0.000 0.965 50 S CB -0.056 62.460 63.200 -1.140 0.000 0.785 50 S HN 0.561 nan 8.310 nan 0.000 0.495 51 V N 3.222 122.908 119.914 -0.380 0.000 2.380 51 V HA 0.415 4.542 4.120 0.012 0.000 0.268 51 V C -2.762 173.301 176.094 -0.052 0.000 1.008 51 V CA -1.910 60.299 62.300 -0.152 0.000 0.823 51 V CB 0.860 32.631 31.823 -0.087 0.000 1.053 51 V HN 0.143 nan 8.190 nan 0.000 0.446 52 P HA 0.044 nan 4.420 nan 0.000 0.266 52 P C 0.958 178.286 177.300 0.047 0.000 1.193 52 P CA 0.182 63.293 63.100 0.018 0.000 0.770 52 P CB 1.028 32.739 31.700 0.020 0.000 0.836 53 E N 2.447 122.677 120.200 0.050 0.000 2.118 53 E HA -0.260 4.097 4.350 0.012 0.000 0.195 53 E C 1.630 178.267 176.600 0.062 0.000 0.992 53 E CA 1.687 58.127 56.400 0.067 0.000 0.804 53 E CB -0.458 29.274 29.700 0.053 0.000 0.741 53 E HN 0.573 nan 8.360 nan 0.000 0.458 54 E N -0.996 119.233 120.200 0.048 0.000 2.110 54 E HA -0.179 4.178 4.350 0.012 0.000 0.193 54 E C 1.585 178.217 176.600 0.054 0.000 0.988 54 E CA 1.631 58.059 56.400 0.045 0.000 0.804 54 E CB -0.081 29.641 29.700 0.038 0.000 0.745 54 E HN 0.277 nan 8.360 nan 0.000 0.458 55 T N 0.216 114.807 114.554 0.061 0.000 2.746 55 T HA -0.111 4.246 4.350 0.012 0.000 0.267 55 T C 1.871 176.616 174.700 0.074 0.000 1.039 55 T CA 1.243 63.385 62.100 0.070 0.000 1.142 55 T CB -0.091 68.819 68.868 0.070 0.000 0.866 55 T HN 0.042 nan 8.240 nan 0.000 0.444 56 V N 1.586 121.553 119.914 0.088 0.000 2.407 56 V HA -0.160 3.967 4.120 0.012 0.000 0.248 56 V C 2.428 178.556 176.094 0.056 0.000 1.055 56 V CA 1.608 63.958 62.300 0.084 0.000 1.049 56 V CB -0.601 31.293 31.823 0.119 0.000 0.662 56 V HN 0.565 nan 8.190 nan 0.000 0.455 57 E N 0.129 120.361 120.200 0.054 0.000 2.077 57 E HA -0.234 4.123 4.350 0.012 0.000 0.193 57 E C 2.289 178.912 176.600 0.038 0.000 0.989 57 E CA 1.228 57.652 56.400 0.040 0.000 0.800 57 E CB -0.179 29.544 29.700 0.037 0.000 0.746 57 E HN 0.578 nan 8.360 nan 0.000 0.452 58 K N 0.703 121.132 120.400 0.048 0.000 2.026 58 K HA -0.129 4.198 4.320 0.012 0.000 0.208 58 K C 2.220 178.852 176.600 0.054 0.000 1.048 58 K CA 1.145 57.464 56.287 0.053 0.000 0.929 58 K CB -0.195 32.345 32.500 0.066 0.000 0.713 58 K HN 0.097 nan 8.250 nan 0.000 0.439 59 I N 1.376 121.980 120.570 0.057 0.000 2.118 59 I HA -0.334 3.843 4.170 0.012 0.000 0.241 59 I C 2.209 178.350 176.117 0.039 0.000 1.070 59 I CA 1.441 62.774 61.300 0.055 0.000 1.327 59 I CB -0.368 37.657 38.000 0.042 0.000 1.034 59 I HN 0.164 nan 8.210 nan 0.000 0.405 60 L N 0.448 121.687 121.223 0.026 0.000 2.265 60 L HA -0.165 4.182 4.340 0.012 0.000 0.215 60 L C 2.571 179.439 176.870 -0.004 0.000 1.117 60 L CA 1.447 56.295 54.840 0.012 0.000 0.782 60 L CB -0.588 41.477 42.059 0.011 0.000 0.914 60 L HN 0.402 nan 8.230 nan 0.000 0.441 61 S N -2.331 113.368 115.700 -0.001 0.000 2.562 61 S HA 0.024 4.501 4.470 0.012 0.000 0.221 61 S C 0.757 175.322 174.600 -0.059 0.000 0.975 61 S CA -0.540 57.646 58.200 -0.024 0.000 0.918 61 S CB -0.497 62.702 63.200 -0.002 0.000 0.772 61 S HN 0.293 nan 8.310 nan 0.000 0.531 62 C N 1.167 120.449 119.300 -0.030 0.000 2.486 62 C HA 0.594 5.061 4.460 0.012 0.000 0.348 62 C C 1.450 176.420 174.990 -0.033 0.000 1.203 62 C CA -0.649 58.355 59.018 -0.024 0.000 1.911 62 C CB 1.022 28.813 27.740 0.085 0.000 2.340 62 C HN 0.557 nan 8.230 nan 0.000 0.511 63 H N 0.253 119.410 119.070 0.145 0.000 2.428 63 H HA 0.315 4.878 4.556 0.012 0.000 0.296 63 H C 0.787 176.285 175.328 0.283 0.000 1.062 63 H CA 1.572 57.738 56.048 0.196 0.000 1.350 63 H CB 0.142 30.038 29.762 0.224 0.000 1.403 63 H HN 0.762 nan 8.280 nan 0.000 0.533 64 A N -0.612 122.427 122.820 0.366 0.000 2.610 64 A HA 0.614 4.941 4.320 0.012 0.000 0.291 64 A C -0.893 176.851 177.584 0.266 0.000 1.086 64 A CA -0.704 51.548 52.037 0.357 0.000 0.677 64 A CB 1.336 20.619 19.000 0.472 0.000 1.278 64 A HN 0.065 nan 8.150 nan 0.000 0.414 65 T N 0.858 115.564 114.554 0.253 0.000 2.876 65 T HA 0.591 4.948 4.350 0.012 0.000 0.289 65 T C -1.361 173.508 174.700 0.281 0.000 1.014 65 T CA -0.267 61.966 62.100 0.220 0.000 0.986 65 T CB 1.299 70.249 68.868 0.137 0.000 1.021 65 T HN 0.795 nan 8.240 nan 0.000 0.458 66 L N 3.788 125.169 121.223 0.263 0.000 2.325 66 L HA 0.759 5.106 4.340 0.012 0.000 0.281 66 L C -1.563 175.467 176.870 0.267 0.000 1.004 66 L CA -0.782 54.215 54.840 0.262 0.000 0.823 66 L CB 0.837 43.016 42.059 0.199 0.000 1.236 66 L HN 0.625 nan 8.230 nan 0.000 0.415 67 F N 3.813 123.817 119.950 0.089 0.000 2.469 67 F HA 0.691 5.225 4.527 0.013 0.000 0.332 67 F C 0.894 176.717 175.800 0.038 0.000 1.103 67 F CA -0.058 57.972 58.000 0.050 0.000 0.979 67 F CB 2.115 41.136 39.000 0.035 0.000 1.137 67 F HN 0.560 nan 8.300 nan 0.000 0.463 68 G N 3.230 111.569 108.800 -0.768 0.000 2.607 68 G HA2 0.421 4.388 3.960 0.012 0.000 0.215 68 G HA3 0.421 4.388 3.960 0.012 0.000 0.215 68 G C -0.372 174.120 174.900 -0.679 0.000 1.275 68 G CA 0.678 45.414 45.100 -0.607 0.000 0.842 68 G HN 1.104 nan 8.290 nan 0.000 0.555 69 A N -2.254 120.003 122.820 -0.938 0.000 2.601 69 A HA 0.794 5.121 4.320 0.012 0.000 0.291 69 A C -1.111 176.327 177.584 -0.243 0.000 1.075 69 A CA 0.241 52.010 52.037 -0.447 0.000 0.671 69 A CB 0.753 19.593 19.000 -0.267 0.000 1.277 69 A HN 1.695 nan 8.150 nan 0.000 0.417 70 A N 0.040 122.918 122.820 0.097 0.000 2.454 70 A HA 0.929 5.256 4.320 0.012 0.000 0.302 70 A C -0.126 177.536 177.584 0.130 0.000 1.079 70 A CA -0.226 51.952 52.037 0.234 0.000 0.731 70 A CB 1.426 20.662 19.000 0.392 0.000 1.299 70 A HN 1.118 nan 8.150 nan 0.000 0.413 78 P HA 0.377 nan 4.420 nan 0.000 0.271 78 P C 0.877 178.346 177.300 0.281 0.000 1.216 78 P CA 1.264 64.478 63.100 0.190 0.000 0.771 78 P CB 1.222 33.011 31.700 0.148 0.000 0.864 79 G N 2.002 110.953 108.800 0.252 0.000 2.241 79 G HA2 -0.263 3.704 3.960 0.012 0.000 0.244 79 G HA3 -0.263 3.704 3.960 0.012 0.000 0.244 79 G C -0.256 174.823 174.900 0.298 0.000 0.998 79 G CA -0.031 45.279 45.100 0.350 0.000 0.621 79 G HN 0.595 nan 8.290 nan 0.000 0.519 80 F N 2.277 122.082 119.950 -0.242 0.000 2.422 80 F HA 0.738 5.272 4.527 0.011 0.000 0.333 80 F C -0.182 175.548 175.800 -0.117 0.000 1.095 80 F CA -1.671 55.883 58.000 -0.745 0.000 1.038 80 F CB 0.850 39.107 39.000 -1.238 0.000 1.156 80 F HN 0.299 nan 8.300 nan 0.000 0.483 81 F N 2.247 121.531 119.950 -1.110 0.000 2.631 81 F HA 0.716 5.251 4.527 0.013 0.000 0.308 81 F C -0.148 175.151 175.800 -0.834 0.000 1.097 81 F CA -1.988 55.621 58.000 -0.652 0.000 0.952 81 F CB 0.445 39.247 39.000 -0.329 0.000 1.307 81 F HN 0.725 nan 8.300 nan 0.000 0.450 82 G N 0.710 109.364 108.800 -0.243 0.000 2.254 82 G HA2 0.393 4.360 3.960 0.012 0.000 0.253 82 G HA3 0.393 4.360 3.960 0.012 0.000 0.253 82 G C 0.678 175.479 174.900 -0.165 0.000 1.246 82 G CA -0.020 44.979 45.100 -0.169 0.000 0.946 82 G HN 1.252 nan 8.290 nan 0.000 0.474 83 A N 3.606 126.271 122.820 -0.259 0.000 1.877 83 A HA -0.127 4.200 4.320 0.012 0.000 0.216 83 A C 2.313 179.808 177.584 -0.148 0.000 1.186 83 A CA 1.725 53.630 52.037 -0.221 0.000 0.620 83 A CB -0.340 18.504 19.000 -0.260 0.000 0.822 83 A HN 0.848 nan 8.150 nan 0.000 0.443 84 I N -0.325 120.113 120.570 -0.220 0.000 2.226 84 I HA -0.176 4.001 4.170 0.012 0.000 0.245 84 I C 2.349 178.409 176.117 -0.094 0.000 1.100 84 I CA 1.854 63.023 61.300 -0.218 0.000 1.374 84 I CB -0.422 37.475 38.000 -0.172 0.000 1.057 84 I HN 0.391 nan 8.210 nan 0.000 0.413 85 R N -1.007 119.479 120.500 -0.023 0.000 2.092 85 R HA -0.253 4.094 4.340 0.012 0.000 0.231 85 R C 2.475 178.799 176.300 0.039 0.000 1.119 85 R CA 1.800 57.906 56.100 0.009 0.000 0.970 85 R CB -0.642 29.684 30.300 0.044 0.000 0.864 85 R HN 0.503 nan 8.270 nan 0.000 0.440 86 Y N 1.035 121.341 120.300 0.010 0.000 2.200 86 Y HA -0.140 4.417 4.550 0.011 0.000 0.290 86 Y C 1.784 177.674 175.900 -0.016 0.000 1.137 86 Y CA 1.571 59.702 58.100 0.052 0.000 1.163 86 Y CB -0.226 38.390 38.460 0.261 0.000 0.988 86 Y HN 0.020 nan 8.280 nan 0.000 0.518 87 L N -0.229 120.927 121.223 -0.112 0.000 2.046 87 L HA -0.230 4.117 4.340 0.012 0.000 0.208 87 L C 2.596 179.326 176.870 -0.233 0.000 1.077 87 L CA 1.530 56.245 54.840 -0.210 0.000 0.747 87 L CB -0.516 41.457 42.059 -0.144 0.000 0.896 87 L HN 0.157 nan 8.230 nan 0.000 0.432 88 R N -0.537 119.853 120.500 -0.183 0.000 2.081 88 R HA -0.175 4.172 4.340 0.012 0.000 0.235 88 R C 2.498 178.698 176.300 -0.168 0.000 1.131 88 R CA 1.329 57.332 56.100 -0.161 0.000 0.960 88 R CB -0.342 29.884 30.300 -0.123 0.000 0.856 88 R HN 0.289 nan 8.270 nan 0.000 0.436 89 R N 1.003 121.384 120.500 -0.199 0.000 2.057 89 R HA -0.113 4.234 4.340 0.012 0.000 0.229 89 R C 2.215 178.361 176.300 -0.257 0.000 1.136 89 R CA 1.548 57.528 56.100 -0.200 0.000 0.952 89 R CB -0.201 30.005 30.300 -0.157 0.000 0.848 89 R HN -0.025 nan 8.270 nan 0.000 0.430 90 R N 0.965 121.202 120.500 -0.439 0.000 2.091 90 R HA -0.052 4.295 4.340 0.012 0.000 0.238 90 R C 1.976 178.136 176.300 -0.234 0.000 1.136 90 R CA 1.750 57.593 56.100 -0.430 0.000 0.959 90 R CB -0.572 29.271 30.300 -0.761 0.000 0.856 90 R HN 0.393 nan 8.270 nan 0.000 0.437 91 L N -0.143 120.955 121.223 -0.208 0.000 2.607 91 L HA 0.199 4.546 4.340 0.012 0.000 0.228 91 L C 0.043 176.862 176.870 -0.086 0.000 1.123 91 L CA 0.147 54.913 54.840 -0.124 0.000 0.890 91 L CB -0.145 41.843 42.059 -0.118 0.000 1.103 91 L HN 0.244 nan 8.230 nan 0.000 0.468 92 D N 1.602 121.946 120.400 -0.093 0.000 2.697 92 D HA -0.209 4.438 4.640 0.012 0.000 0.238 92 D C -0.143 176.159 176.300 0.003 0.000 1.152 92 D CA 0.526 54.509 54.000 -0.029 0.000 0.666 92 D CB -0.922 39.884 40.800 0.011 0.000 1.037 92 D HN 0.226 nan 8.370 nan 0.000 0.423 93 L N 1.954 123.119 121.223 -0.097 0.000 2.399 93 L HA 0.139 4.486 4.340 0.012 0.000 0.257 93 L C 1.664 178.420 176.870 -0.190 0.000 1.236 93 L CA -0.710 54.009 54.840 -0.201 0.000 1.144 93 L CB -0.644 41.275 42.059 -0.233 0.000 1.379 93 L HN 0.287 nan 8.230 nan 0.000 0.414 94 Y N 0.496 120.732 120.300 -0.106 0.000 2.421 94 Y HA 0.148 4.705 4.550 0.012 0.000 0.292 94 Y C 1.120 176.976 175.900 -0.073 0.000 1.136 94 Y CA -0.003 58.041 58.100 -0.092 0.000 1.255 94 Y CB -0.249 38.163 38.460 -0.080 0.000 0.991 94 Y HN 0.365 nan 8.280 nan 0.000 0.552 95 A N 1.696 124.231 122.820 -0.475 0.000 2.260 95 A HA 0.274 4.601 4.320 0.012 0.000 0.312 95 A C -0.789 176.676 177.584 -0.199 0.000 1.321 95 A CA -0.603 51.283 52.037 -0.251 0.000 0.928 95 A CB -0.552 18.249 19.000 -0.332 0.000 1.158 95 A HN 0.577 nan 8.150 nan 0.000 0.542 96 N N 2.310 120.948 118.700 -0.103 0.000 2.420 96 N HA 0.447 5.194 4.740 0.012 0.000 0.249 96 N C -1.052 174.420 175.510 -0.063 0.000 1.033 96 N CA -0.229 52.763 53.050 -0.096 0.000 0.944 96 N CB 0.801 39.251 38.487 -0.061 0.000 1.113 96 N HN 0.289 nan 8.380 nan 0.000 0.502 97 V N 4.423 124.296 119.914 -0.069 0.000 2.357 97 V HA 0.447 4.574 4.120 0.012 0.000 0.284 97 V C -0.036 176.060 176.094 0.002 0.000 1.018 97 V CA -0.643 61.645 62.300 -0.020 0.000 0.841 97 V CB 1.104 32.927 31.823 0.000 0.000 0.991 97 V HN 0.648 nan 8.190 nan 0.000 0.437 98 R N 5.885 126.389 120.500 0.006 0.000 2.412 98 R HA 0.413 4.760 4.340 0.012 0.000 0.304 98 R C -2.840 173.466 176.300 0.011 0.000 1.066 98 R CA -1.504 54.601 56.100 0.008 0.000 0.923 98 R CB 2.607 32.903 30.300 -0.007 0.000 1.156 98 R HN 0.474 nan 8.270 nan 0.000 0.513 99 P HA 0.265 nan 4.420 nan 0.000 0.279 99 P C -1.137 176.168 177.300 0.008 0.000 1.252 99 P CA -0.534 62.578 63.100 0.021 0.000 0.811 99 P CB 1.646 33.365 31.700 0.032 0.000 1.035 100 A N 1.905 124.731 122.820 0.010 0.000 2.411 100 A HA 0.557 4.884 4.320 0.012 0.000 0.285 100 A C -0.534 177.058 177.584 0.014 0.000 1.129 100 A CA -0.565 51.474 52.037 0.003 0.000 0.736 100 A CB 0.804 19.802 19.000 -0.005 0.000 1.186 100 A HN 0.513 nan 8.150 nan 0.000 0.445 101 K N 1.831 122.237 120.400 0.011 0.000 2.427 101 K HA 0.551 4.878 4.320 0.012 0.000 0.252 101 K C -0.566 176.041 176.600 0.013 0.000 0.931 101 K CA -0.420 55.877 56.287 0.016 0.000 0.793 101 K CB 1.697 34.208 32.500 0.018 0.000 1.211 101 K HN 0.598 nan 8.250 nan 0.000 0.426 102 S N 3.129 118.838 115.700 0.016 0.000 2.546 102 S HA 0.174 4.651 4.470 0.012 0.000 0.290 102 S C -0.253 174.356 174.600 0.015 0.000 1.290 102 S CA -0.280 57.929 58.200 0.014 0.000 1.069 102 S CB 0.297 63.507 63.200 0.016 0.000 0.846 102 S HN 0.394 nan 8.310 nan 0.000 0.495 103 R N 2.733 123.242 120.500 0.014 0.000 2.803 103 R HA 0.400 4.747 4.340 0.012 0.000 0.276 103 R C -2.738 173.575 176.300 0.022 0.000 0.978 103 R CA -2.600 53.512 56.100 0.020 0.000 0.939 103 R CB 0.602 30.915 30.300 0.022 0.000 1.179 103 R HN 0.341 nan 8.270 nan 0.000 0.472 104 P HA 0.040 nan 4.420 nan 0.000 0.235 104 P C -0.368 176.950 177.300 0.030 0.000 1.765 104 P CA 0.039 63.154 63.100 0.025 0.000 1.034 104 P CB -0.107 31.608 31.700 0.026 0.000 1.984 105 V N -1.005 118.923 119.914 0.023 0.000 2.760 105 V HA 0.599 4.726 4.120 0.012 0.000 0.309 105 V C -3.014 173.087 176.094 0.012 0.000 1.077 105 V CA -3.253 59.060 62.300 0.020 0.000 0.910 105 V CB 1.741 33.574 31.823 0.017 0.000 1.008 105 V HN -0.117 nan 8.190 nan 0.000 0.424 106 P HA 0.388 nan 4.420 nan 0.000 0.258 106 P C 0.864 178.165 177.300 0.003 0.000 1.187 106 P CA 1.808 64.912 63.100 0.007 0.000 0.767 106 P CB 0.485 32.189 31.700 0.006 0.000 0.770 107 G N 1.511 110.312 108.800 0.002 0.000 2.141 107 G HA2 -0.124 3.843 3.960 0.012 0.000 0.164 107 G HA3 -0.124 3.843 3.960 0.012 0.000 0.164 107 G C 0.049 174.948 174.900 -0.000 0.000 1.009 107 G CA -0.073 45.026 45.100 -0.000 0.000 0.677 107 G HN 0.736 nan 8.290 nan 0.000 0.508 108 S N 0.052 115.753 115.700 0.003 0.000 2.561 108 S HA 0.683 5.160 4.470 0.012 0.000 0.303 108 S C 0.451 175.054 174.600 0.006 0.000 1.110 108 S CA -0.766 57.436 58.200 0.003 0.000 1.034 108 S CB 0.883 64.086 63.200 0.005 0.000 1.010 108 S HN 0.371 nan 8.310 nan 0.000 0.482 109 R N 4.174 124.678 120.500 0.007 0.000 2.449 109 R HA 0.274 4.621 4.340 0.012 0.000 0.296 109 R C -2.566 173.741 176.300 0.012 0.000 1.047 109 R CA -1.454 54.653 56.100 0.010 0.000 1.018 109 R CB -0.040 30.268 30.300 0.012 0.000 0.962 109 R HN 0.490 nan 8.270 nan 0.000 0.428 110 P HA 0.163 nan 4.420 nan 0.000 0.276 110 P C 0.567 177.877 177.300 0.015 0.000 1.252 110 P CA 0.038 63.146 63.100 0.013 0.000 0.802 110 P CB 0.793 32.499 31.700 0.011 0.000 1.035 111 G N -0.630 108.179 108.800 0.016 0.000 2.184 111 G HA2 -0.220 3.747 3.960 0.012 0.000 0.264 111 G HA3 -0.220 3.747 3.960 0.012 0.000 0.264 111 G C 0.053 174.968 174.900 0.025 0.000 0.975 111 G CA 0.047 45.158 45.100 0.018 0.000 0.642 111 G HN 0.503 nan 8.290 nan 0.000 0.536 112 V N 1.151 121.082 119.914 0.028 0.000 2.555 112 V HA 0.545 4.672 4.120 0.012 0.000 0.286 112 V C 0.131 176.247 176.094 0.038 0.000 1.044 112 V CA 0.584 62.907 62.300 0.039 0.000 1.026 112 V CB 1.683 33.527 31.823 0.035 0.000 0.981 112 V HN 0.373 nan 8.190 nan 0.000 0.480 113 D N 4.344 124.774 120.400 0.050 0.000 2.474 113 D HA 0.427 5.074 4.640 0.012 0.000 0.234 113 D C -1.073 175.266 176.300 0.065 0.000 1.323 113 D CA -0.358 53.671 54.000 0.048 0.000 0.915 113 D CB 0.772 41.596 40.800 0.040 0.000 1.487 113 D HN 0.385 nan 8.370 nan 0.000 0.524 114 L N -0.198 121.062 121.223 0.063 0.000 2.322 114 L HA 0.939 5.286 4.340 0.012 0.000 0.252 114 L C -1.305 175.595 176.870 0.050 0.000 1.055 114 L CA -1.083 53.803 54.840 0.076 0.000 0.849 114 L CB 1.842 43.961 42.059 0.099 0.000 1.446 114 L HN -0.096 nan 8.230 nan 0.000 0.416 115 V N 1.354 121.299 119.914 0.053 0.000 2.623 115 V HA 0.528 4.654 4.120 0.012 0.000 0.304 115 V C -0.513 175.598 176.094 0.029 0.000 1.054 115 V CA -0.263 62.060 62.300 0.038 0.000 0.882 115 V CB 1.772 33.623 31.823 0.047 0.000 1.002 115 V HN 0.674 nan 8.190 nan 0.000 0.424 116 I N 4.634 125.210 120.570 0.009 0.000 2.354 116 I HA 0.547 4.724 4.170 0.012 0.000 0.292 116 I C -0.695 175.428 176.117 0.010 0.000 0.989 116 I CA -0.801 60.498 61.300 -0.001 0.000 1.188 116 I CB 1.962 39.943 38.000 -0.032 0.000 1.342 116 I HN 0.282 nan 8.210 nan 0.000 0.457 117 V N 7.122 127.052 119.914 0.028 0.000 2.448 117 V HA 0.592 4.719 4.120 0.012 0.000 0.295 117 V C -0.181 175.942 176.094 0.050 0.000 1.025 117 V CA -0.626 61.694 62.300 0.034 0.000 0.859 117 V CB 1.748 33.599 31.823 0.047 0.000 0.988 117 V HN 0.869 nan 8.190 nan 0.000 0.431 118 R N 2.461 122.979 120.500 0.029 0.000 2.774 118 R HA 0.644 4.991 4.340 0.012 0.000 0.272 118 R C -0.758 175.560 176.300 0.030 0.000 1.000 118 R CA -0.835 55.280 56.100 0.025 0.000 0.906 118 R CB 2.210 32.499 30.300 -0.018 0.000 1.227 118 R HN 0.654 nan 8.270 nan 0.000 0.468 119 E N 1.800 122.024 120.200 0.039 0.000 2.354 119 E HA 0.073 4.430 4.350 0.012 0.000 0.269 119 E C -0.965 175.643 176.600 0.014 0.000 1.036 119 E CA -0.394 56.041 56.400 0.058 0.000 0.876 119 E CB 0.791 30.535 29.700 0.073 0.000 1.009 119 E HN 0.643 nan 8.360 nan 0.000 0.416 120 N N 2.655 121.363 118.700 0.014 0.000 2.527 120 N HA 0.033 4.780 4.740 0.012 0.000 0.236 120 N C 0.726 176.218 175.510 -0.030 0.000 0.999 120 N CA -0.116 52.920 53.050 -0.022 0.000 0.935 120 N CB 1.179 39.636 38.487 -0.048 0.000 1.132 120 N HN 0.573 nan 8.380 nan 0.000 0.511 121 T N -0.640 113.890 114.554 -0.041 0.000 2.821 121 T HA -0.139 4.218 4.350 0.012 0.000 0.267 121 T C 1.196 175.786 174.700 -0.183 0.000 1.046 121 T CA 0.908 62.947 62.100 -0.102 0.000 1.139 121 T CB -0.115 68.765 68.868 0.020 0.000 0.871 121 T HN 0.429 nan 8.240 nan 0.000 0.454 122 E N 1.343 121.488 120.200 -0.092 0.000 2.333 122 E HA -0.093 4.264 4.350 0.012 0.000 0.200 122 E C 2.301 178.821 176.600 -0.133 0.000 1.010 122 E CA 0.842 57.189 56.400 -0.088 0.000 0.841 122 E CB -0.627 29.043 29.700 -0.051 0.000 0.757 122 E HN 0.769 nan 8.360 nan 0.000 0.508 123 G N 0.883 109.592 108.800 -0.152 0.000 2.443 123 G HA2 -0.153 3.814 3.960 0.012 0.000 0.219 123 G HA3 -0.153 3.814 3.960 0.012 0.000 0.219 123 G C 1.516 176.305 174.900 -0.186 0.000 1.131 123 G CA 0.302 45.319 45.100 -0.138 0.000 0.775 123 G HN 0.129 nan 8.290 nan 0.000 0.547 124 L N -1.737 119.282 121.223 -0.340 0.000 2.467 124 L HA 0.327 4.674 4.340 0.012 0.000 0.213 124 L C 0.091 176.750 176.870 -0.352 0.000 1.053 124 L CA -0.006 54.565 54.840 -0.448 0.000 0.847 124 L CB 0.373 41.960 42.059 -0.787 0.000 1.075 124 L HN 0.366 nan 8.230 nan 0.000 0.479 125 Y N -3.775 116.513 120.300 -0.021 0.000 2.620 125 Y HA 0.508 5.082 4.550 0.040 0.000 0.331 125 Y C -1.083 174.805 175.900 -0.020 0.000 1.173 125 Y CA -1.820 56.268 58.100 -0.020 0.000 1.076 125 Y CB 0.261 38.711 38.460 -0.016 0.000 1.336 125 Y HN -0.374 nan 8.280 nan 0.000 0.459 126 V N 2.424 122.462 119.914 0.206 0.000 2.383 126 V HA 0.257 4.384 4.120 0.012 0.000 0.275 126 V C -0.154 176.008 176.094 0.113 0.000 1.036 126 V CA -0.813 61.560 62.300 0.122 0.000 0.889 126 V CB 1.165 33.021 31.823 0.055 0.000 0.985 126 V HN 0.758 nan 8.190 nan 0.000 0.459 127 E N 4.954 125.213 120.200 0.099 0.000 2.159 127 E HA 0.120 4.477 4.350 0.012 0.000 0.272 127 E C -0.379 176.228 176.600 0.011 0.000 1.138 127 E CA -0.362 56.063 56.400 0.041 0.000 0.915 127 E CB 0.440 30.163 29.700 0.040 0.000 1.028 127 E HN 0.521 nan 8.360 nan 0.000 0.423 128 Q N 2.499 122.295 119.800 -0.006 0.000 2.352 128 Q HA 0.143 4.490 4.340 0.012 0.000 0.260 128 Q C -0.061 175.922 176.000 -0.028 0.000 0.976 128 Q CA 0.457 56.251 55.803 -0.015 0.000 0.881 128 Q CB 1.010 29.738 28.738 -0.017 0.000 1.235 128 Q HN 0.503 nan 8.270 nan 0.000 0.419 129 E N 1.631 121.808 120.200 -0.038 0.000 2.207 129 E HA 0.551 4.908 4.350 0.012 0.000 0.270 129 E C -0.704 175.837 176.600 -0.099 0.000 0.927 129 E CA -0.589 55.776 56.400 -0.058 0.000 0.799 129 E CB 1.585 31.255 29.700 -0.050 0.000 1.172 129 E HN 0.335 nan 8.360 nan 0.000 0.404 130 R N 1.448 121.856 120.500 -0.154 0.000 2.626 130 R HA 0.471 4.818 4.340 0.012 0.000 0.274 130 R C -0.822 175.238 176.300 -0.401 0.000 1.031 130 R CA -0.842 55.075 56.100 -0.304 0.000 0.898 130 R CB 2.428 32.511 30.300 -0.363 0.000 1.222 130 R HN 0.320 nan 8.270 nan 0.000 0.455 131 R N 2.163 122.362 120.500 -0.502 0.000 2.575 131 R HA 0.400 4.747 4.340 0.012 0.000 0.293 131 R C -1.567 174.450 176.300 -0.471 0.000 0.983 131 R CA -0.568 55.305 56.100 -0.378 0.000 0.887 131 R CB 1.264 31.461 30.300 -0.171 0.000 1.184 131 R HN 0.704 nan 8.270 nan 0.000 0.445 132 Y N 6.786 127.085 120.300 -0.002 0.000 2.363 132 Y HA 0.273 4.805 4.550 -0.030 0.000 0.325 132 Y C 0.775 176.674 175.900 -0.002 0.000 0.984 132 Y CA -0.848 57.251 58.100 -0.002 0.000 1.248 132 Y CB 1.161 39.620 38.460 -0.003 0.000 1.116 132 Y HN 0.614 nan 8.280 nan 0.000 0.470 133 L N 0.193 121.494 121.223 0.130 0.000 6.079 133 L HA -0.441 3.906 4.340 0.012 0.000 0.053 133 L C 1.301 178.199 176.870 0.047 0.000 2.483 133 L CA 1.616 56.501 54.840 0.074 0.000 1.581 133 L CB -0.584 41.519 42.059 0.072 0.000 2.843 133 L HN 0.690 nan 8.230 nan 0.000 1.020 134 D N 0.618 121.044 120.400 0.043 0.000 2.328 134 D HA 0.188 4.835 4.640 0.012 0.000 0.226 134 D C 0.173 176.490 176.300 0.027 0.000 1.066 134 D CA 0.405 54.422 54.000 0.027 0.000 0.861 134 D CB 0.093 40.906 40.800 0.022 0.000 0.912 134 D HN 0.144 nan 8.370 nan 0.000 0.521 135 V N 0.724 120.664 119.914 0.045 0.000 2.448 135 V HA 0.676 4.803 4.120 0.012 0.000 0.295 135 V C -0.029 176.075 176.094 0.017 0.000 1.025 135 V CA -1.111 61.215 62.300 0.043 0.000 0.859 135 V CB 1.474 33.344 31.823 0.077 0.000 0.988 135 V HN 0.318 nan 8.190 nan 0.000 0.431 136 A N 6.138 128.953 122.820 -0.009 0.000 2.342 136 A HA 0.953 5.279 4.320 0.012 0.000 0.323 136 A C -0.867 176.698 177.584 -0.032 0.000 1.125 136 A CA -0.550 51.457 52.037 -0.049 0.000 0.785 136 A CB 0.955 19.925 19.000 -0.049 0.000 1.221 136 A HN 0.770 nan 8.150 nan 0.000 0.463 137 I N 1.354 121.891 120.570 -0.054 0.000 2.533 137 I HA 0.594 4.771 4.170 0.012 0.000 0.290 137 I C 0.160 176.255 176.117 -0.037 0.000 1.056 137 I CA -0.539 60.746 61.300 -0.024 0.000 1.057 137 I CB 2.242 40.249 38.000 0.012 0.000 1.240 137 I HN 0.702 nan 8.210 nan 0.000 0.423 138 A N 4.326 127.131 122.820 -0.024 0.000 2.318 138 A HA 0.630 4.957 4.320 0.012 0.000 0.317 138 A C -1.097 176.475 177.584 -0.020 0.000 1.159 138 A CA -0.653 51.369 52.037 -0.025 0.000 0.799 138 A CB 0.754 19.740 19.000 -0.023 0.000 1.194 138 A HN 0.617 nan 8.150 nan 0.000 0.479 139 D N 1.795 122.181 120.400 -0.023 0.000 2.308 139 D HA 0.492 5.139 4.640 0.012 0.000 0.251 139 D C 0.040 176.324 176.300 -0.028 0.000 1.127 139 D CA 0.615 54.598 54.000 -0.028 0.000 0.876 139 D CB 1.626 42.401 40.800 -0.041 0.000 1.176 139 D HN 0.633 nan 8.370 nan 0.000 0.446 140 A N 2.518 125.321 122.820 -0.029 0.000 2.267 140 A HA 0.533 4.860 4.320 0.012 0.000 0.315 140 A C -0.510 177.052 177.584 -0.036 0.000 1.297 140 A CA -0.634 51.388 52.037 -0.025 0.000 0.865 140 A CB 0.647 19.633 19.000 -0.023 0.000 1.165 140 A HN 0.341 nan 8.150 nan 0.000 0.513 141 V N 4.315 124.206 119.914 -0.038 0.000 2.513 141 V HA 0.508 4.635 4.120 0.012 0.000 0.299 141 V C -0.463 175.633 176.094 0.003 0.000 1.035 141 V CA -0.530 61.723 62.300 -0.078 0.000 0.889 141 V CB 1.518 33.187 31.823 -0.257 0.000 0.988 141 V HN 0.718 nan 8.190 nan 0.000 0.440 142 I N 3.905 124.480 120.570 0.007 0.000 2.533 142 I HA 0.552 4.729 4.170 0.012 0.000 0.290 142 I C 0.011 176.179 176.117 0.084 0.000 1.056 142 I CA -0.092 61.257 61.300 0.081 0.000 1.057 142 I CB 2.188 40.239 38.000 0.085 0.000 1.240 142 I HN 0.794 nan 8.210 nan 0.000 0.423 143 S N 4.853 120.643 115.700 0.150 0.000 2.599 143 S HA 0.498 4.975 4.470 0.012 0.000 0.294 143 S C 0.696 175.362 174.600 0.109 0.000 1.094 143 S CA -0.765 57.509 58.200 0.124 0.000 0.931 143 S CB 2.950 66.267 63.200 0.196 0.000 1.093 143 S HN 0.670 nan 8.310 nan 0.000 0.488 144 K N 1.264 121.707 120.400 0.071 0.000 2.057 144 K HA -0.118 4.209 4.320 0.012 0.000 0.207 144 K C 2.065 178.688 176.600 0.037 0.000 1.049 144 K CA 1.493 57.809 56.287 0.048 0.000 0.931 144 K CB -0.274 32.242 32.500 0.028 0.000 0.714 144 K HN 0.720 nan 8.250 nan 0.000 0.440 145 K N 0.228 120.649 120.400 0.034 0.000 2.009 145 K HA -0.166 4.161 4.320 0.012 0.000 0.210 145 K C 1.986 178.569 176.600 -0.028 0.000 1.049 145 K CA 1.501 57.786 56.287 -0.003 0.000 0.929 145 K CB -0.271 32.227 32.500 -0.004 0.000 0.714 145 K HN 0.207 nan 8.250 nan 0.000 0.440 146 A N 0.634 123.460 122.820 0.010 0.000 1.933 146 A HA -0.120 4.207 4.320 0.012 0.000 0.218 146 A C 2.172 179.785 177.584 0.048 0.000 1.175 146 A CA 2.056 54.086 52.037 -0.012 0.000 0.628 146 A CB -0.573 18.457 19.000 0.050 0.000 0.814 146 A HN 0.420 nan 8.150 nan 0.000 0.444 147 S N -0.398 115.368 115.700 0.110 0.000 2.383 147 S HA -0.133 4.344 4.470 0.012 0.000 0.227 147 S C 1.821 176.444 174.600 0.037 0.000 1.026 147 S CA 1.359 59.650 58.200 0.153 0.000 0.981 147 S CB -0.253 63.046 63.200 0.166 0.000 0.818 147 S HN 0.702 nan 8.310 nan 0.000 0.472 148 E N 1.032 121.234 120.200 0.004 0.000 2.077 148 E HA -0.103 4.254 4.350 0.012 0.000 0.193 148 E C 2.435 179.026 176.600 -0.015 0.000 0.989 148 E CA 0.797 57.189 56.400 -0.013 0.000 0.800 148 E CB -0.064 29.629 29.700 -0.012 0.000 0.746 148 E HN 0.360 nan 8.360 nan 0.000 0.452 149 R N 0.240 120.703 120.500 -0.062 0.000 2.070 149 R HA -0.148 4.199 4.340 0.012 0.000 0.233 149 R C 2.433 178.764 176.300 0.051 0.000 1.137 149 R CA 1.134 57.161 56.100 -0.122 0.000 0.945 149 R CB -0.421 29.584 30.300 -0.492 0.000 0.845 149 R HN 0.146 nan 8.270 nan 0.000 0.430 150 I N 0.623 121.250 120.570 0.095 0.000 2.394 150 I HA -0.084 4.093 4.170 0.012 0.000 0.251 150 I C 2.078 178.262 176.117 0.112 0.000 1.136 150 I CA 1.274 62.689 61.300 0.193 0.000 1.425 150 I CB -0.521 37.615 38.000 0.226 0.000 1.079 150 I HN 0.178 nan 8.210 nan 0.000 0.425 151 G N -0.227 108.598 108.800 0.041 0.000 2.402 151 G HA2 -0.267 3.700 3.960 0.012 0.000 0.216 151 G HA3 -0.267 3.700 3.960 0.012 0.000 0.216 151 G C 1.911 176.753 174.900 -0.097 0.000 1.162 151 G CA 0.668 45.736 45.100 -0.054 0.000 0.777 151 G HN 0.339 nan 8.290 nan 0.000 0.539 152 R N 0.428 120.904 120.500 -0.039 0.000 2.096 152 R HA 0.038 4.385 4.340 0.012 0.000 0.235 152 R C 2.867 179.138 176.300 -0.048 0.000 1.127 152 R CA 1.349 57.421 56.100 -0.048 0.000 0.968 152 R CB -0.314 30.050 30.300 0.106 0.000 0.861 152 R HN 0.297 nan 8.270 nan 0.000 0.440 153 A N 0.647 123.503 122.820 0.059 0.000 1.877 153 A HA -0.114 4.213 4.320 0.012 0.000 0.216 153 A C 2.324 179.910 177.584 0.004 0.000 1.186 153 A CA 1.709 53.795 52.037 0.082 0.000 0.620 153 A CB -0.762 18.334 19.000 0.160 0.000 0.822 153 A HN 0.514 nan 8.150 nan 0.000 0.443 154 A N -0.452 122.356 122.820 -0.020 0.000 1.930 154 A HA 0.015 4.342 4.320 0.012 0.000 0.217 154 A C 2.167 179.676 177.584 -0.126 0.000 1.175 154 A CA 1.408 53.422 52.037 -0.038 0.000 0.627 154 A CB -0.566 18.430 19.000 -0.007 0.000 0.815 154 A HN 0.463 nan 8.150 nan 0.000 0.443 155 L N -1.117 119.928 121.223 -0.296 0.000 2.046 155 L HA -0.186 4.160 4.340 0.012 0.000 0.208 155 L C 2.867 179.495 176.870 -0.403 0.000 1.077 155 L CA 1.476 55.983 54.840 -0.555 0.000 0.747 155 L CB -0.434 40.833 42.059 -1.322 0.000 0.896 155 L HN 0.339 nan 8.230 nan 0.000 0.432 156 R N -0.019 120.328 120.500 -0.255 0.000 2.081 156 R HA -0.141 4.206 4.340 0.012 0.000 0.235 156 R C 2.301 178.622 176.300 0.035 0.000 1.131 156 R CA 1.444 57.558 56.100 0.022 0.000 0.960 156 R CB -0.388 29.974 30.300 0.104 0.000 0.856 156 R HN 0.313 nan 8.270 nan 0.000 0.436 157 I N 0.375 120.953 120.570 0.013 0.000 2.226 157 I HA -0.277 3.900 4.170 0.012 0.000 0.245 157 I C 2.513 178.650 176.117 0.032 0.000 1.100 157 I CA 1.301 62.623 61.300 0.037 0.000 1.374 157 I CB -0.347 37.675 38.000 0.037 0.000 1.057 157 I HN 0.228 nan 8.210 nan 0.000 0.413 158 A N -0.155 122.669 122.820 0.006 0.000 1.969 158 A HA -0.217 4.110 4.320 0.012 0.000 0.218 158 A C 2.260 179.867 177.584 0.039 0.000 1.169 158 A CA 1.426 53.475 52.037 0.020 0.000 0.635 158 A CB -0.506 18.493 19.000 -0.002 0.000 0.810 158 A HN 0.434 nan 8.150 nan 0.000 0.445 159 E N -0.705 119.526 120.200 0.051 0.000 2.268 159 E HA -0.082 4.275 4.350 0.012 0.000 0.195 159 E C 1.617 178.264 176.600 0.079 0.000 0.995 159 E CA 0.658 57.115 56.400 0.095 0.000 0.836 159 E CB -0.176 29.632 29.700 0.181 0.000 0.763 159 E HN 0.564 nan 8.360 nan 0.000 0.491 160 G N 0.298 109.138 108.800 0.068 0.000 3.233 160 G HA2 0.062 4.029 3.960 0.012 0.000 0.227 160 G HA3 0.062 4.029 3.960 0.012 0.000 0.227 160 G C 0.263 175.192 174.900 0.047 0.000 1.175 160 G CA -0.327 44.807 45.100 0.058 0.000 0.781 160 G HN -0.036 nan 8.290 nan 0.000 0.542 161 R N -0.588 119.940 120.500 0.047 0.000 2.711 161 R HA 0.360 4.707 4.340 0.012 0.000 0.284 161 R C -1.791 174.533 176.300 0.040 0.000 0.968 161 R CA -1.853 54.273 56.100 0.042 0.000 0.924 161 R CB 1.893 32.221 30.300 0.046 0.000 1.162 161 R HN -0.167 nan 8.270 nan 0.000 0.465 162 P HA -0.225 nan 4.420 nan 0.000 0.216 162 P C 0.751 178.070 177.300 0.032 0.000 1.157 162 P CA 1.330 64.448 63.100 0.030 0.000 0.880 162 P CB 0.244 31.960 31.700 0.026 0.000 0.791 163 R N -0.623 119.899 120.500 0.036 0.000 2.120 163 R HA -0.044 4.303 4.340 0.012 0.000 0.234 163 R C 0.674 176.996 176.300 0.037 0.000 1.123 163 R CA 0.770 56.892 56.100 0.037 0.000 0.975 163 R CB -0.789 29.540 30.300 0.047 0.000 0.866 163 R HN 0.180 nan 8.270 nan 0.000 0.446 164 K N 0.860 121.285 120.400 0.042 0.000 3.077 164 K HA -0.117 4.210 4.320 0.012 0.000 0.264 164 K C -0.743 175.878 176.600 0.035 0.000 1.008 164 K CA 0.913 57.225 56.287 0.041 0.000 0.740 164 K CB -2.010 30.514 32.500 0.040 0.000 1.273 164 K HN 0.256 nan 8.250 nan 0.000 0.477 165 T N 0.692 115.272 114.554 0.044 0.000 2.861 165 T HA 0.632 4.989 4.350 0.012 0.000 0.287 165 T C -0.642 174.099 174.700 0.067 0.000 1.003 165 T CA -0.742 61.384 62.100 0.042 0.000 0.977 165 T CB 1.861 70.768 68.868 0.065 0.000 0.996 165 T HN 0.250 nan 8.240 nan 0.000 0.448 166 L N 3.261 124.496 121.223 0.019 0.000 2.410 166 L HA 0.526 4.873 4.340 0.012 0.000 0.270 166 L C -1.219 175.651 176.870 0.000 0.000 0.983 166 L CA -0.383 54.487 54.840 0.049 0.000 0.822 166 L CB 1.505 43.560 42.059 -0.007 0.000 1.285 166 L HN 0.668 nan 8.230 nan 0.000 0.409 167 H N 5.730 124.878 119.070 0.129 0.000 2.466 167 H HA 0.494 5.057 4.556 0.011 0.000 0.338 167 H C -0.833 174.578 175.328 0.138 0.000 1.091 167 H CA -0.452 55.696 56.048 0.167 0.000 1.207 167 H CB 2.177 32.124 29.762 0.308 0.000 1.466 167 H HN 0.539 nan 8.280 nan 0.000 0.493 168 I N 2.740 123.444 120.570 0.223 0.000 2.306 168 I HA 0.218 4.395 4.170 0.012 0.000 0.288 168 I C 0.370 176.698 176.117 0.352 0.000 1.036 168 I CA -0.541 60.893 61.300 0.223 0.000 1.221 168 I CB 0.997 39.048 38.000 0.085 0.000 1.385 168 I HN 0.471 nan 8.210 nan 0.000 0.472 169 A N 7.774 130.782 122.820 0.314 0.000 2.302 169 A HA 0.504 4.831 4.320 0.012 0.000 0.295 169 A C -0.189 177.558 177.584 0.273 0.000 1.235 169 A CA -0.209 51.956 52.037 0.212 0.000 0.876 169 A CB -0.141 18.900 19.000 0.069 0.000 1.133 169 A HN 0.839 nan 8.150 nan 0.000 0.533 170 H N 0.486 119.653 119.070 0.161 0.000 2.931 170 H HA 0.672 5.233 4.556 0.010 0.000 0.331 170 H C -1.116 174.262 175.328 0.084 0.000 1.273 170 H CA -1.114 55.029 56.048 0.158 0.000 1.171 170 H CB 1.601 31.510 29.762 0.244 0.000 1.898 170 H HN 0.363 nan 8.280 nan 0.000 0.562 171 K N -0.030 120.442 120.400 0.120 0.000 2.972 171 K HA 0.465 4.792 4.320 0.012 0.000 0.209 171 K C 0.676 177.379 176.600 0.172 0.000 1.128 171 K CA 0.268 56.581 56.287 0.044 0.000 1.024 171 K CB -0.073 32.435 32.500 0.014 0.000 0.754 171 K HN 0.606 nan 8.250 nan 0.000 0.454 172 A N 0.830 123.909 122.820 0.431 0.000 2.121 172 A HA -0.174 4.153 4.320 0.012 0.000 0.218 172 A C 1.651 179.343 177.584 0.179 0.000 1.154 172 A CA 1.526 53.736 52.037 0.289 0.000 0.679 172 A CB -0.600 18.545 19.000 0.240 0.000 0.795 172 A HN 0.661 nan 8.150 nan 0.000 0.458 173 N N 0.691 119.492 118.700 0.168 0.000 2.166 173 N HA -0.144 4.603 4.740 0.012 0.000 0.186 173 N C 1.388 176.935 175.510 0.063 0.000 1.019 173 N CA 2.280 55.389 53.050 0.098 0.000 0.856 173 N CB -0.782 37.747 38.487 0.069 0.000 0.993 173 N HN 0.726 nan 8.380 nan 0.000 0.426 174 V N -3.370 116.577 119.914 0.055 0.000 3.621 174 V HA 0.396 4.523 4.120 0.012 0.000 0.263 174 V C 0.912 177.029 176.094 0.037 0.000 1.272 174 V CA -0.013 62.309 62.300 0.036 0.000 1.080 174 V CB -0.193 31.643 31.823 0.022 0.000 0.816 174 V HN 0.056 nan 8.190 nan 0.000 0.451 175 L N 2.491 123.746 121.223 0.052 0.000 2.556 175 L HA 0.437 4.784 4.340 0.012 0.000 0.243 175 L C -1.494 175.414 176.870 0.062 0.000 1.331 175 L CA -1.310 53.558 54.840 0.047 0.000 0.927 175 L CB 1.720 43.803 42.059 0.040 0.000 1.219 175 L HN 0.051 nan 8.230 nan 0.000 0.490 176 P HA -0.194 nan 4.420 nan 0.000 0.216 176 P C 1.444 178.770 177.300 0.044 0.000 1.150 176 P CA 1.376 64.507 63.100 0.051 0.000 0.837 176 P CB 0.604 32.326 31.700 0.038 0.000 0.786 177 L N -0.463 120.782 121.223 0.036 0.000 2.049 177 L HA -0.079 4.268 4.340 0.012 0.000 0.203 177 L C 2.960 179.855 176.870 0.042 0.000 1.074 177 L CA 2.384 57.243 54.840 0.031 0.000 0.749 177 L CB -1.777 40.294 42.059 0.020 0.000 0.907 177 L HN 0.129 nan 8.230 nan 0.000 0.439 178 T N -3.411 111.169 114.554 0.043 0.000 2.706 178 T HA -0.139 4.218 4.350 0.012 0.000 0.255 178 T C 1.868 176.627 174.700 0.097 0.000 1.048 178 T CA 0.484 62.615 62.100 0.053 0.000 1.153 178 T CB -0.345 68.539 68.868 0.027 0.000 0.865 178 T HN 0.119 nan 8.240 nan 0.000 0.414 179 Q N 1.143 121.005 119.800 0.102 0.000 2.226 179 Q HA 0.051 4.398 4.340 0.012 0.000 0.204 179 Q C 2.634 178.751 176.000 0.194 0.000 0.975 179 Q CA 1.624 57.532 55.803 0.175 0.000 0.866 179 Q CB -0.942 27.898 28.738 0.169 0.000 0.915 179 Q HN 0.744 nan 8.270 nan 0.000 0.440 180 G N 0.930 109.797 108.800 0.112 0.000 2.408 180 G HA2 -0.184 3.783 3.960 0.012 0.000 0.217 180 G HA3 -0.184 3.783 3.960 0.012 0.000 0.217 180 G C 1.469 176.395 174.900 0.044 0.000 1.150 180 G CA 0.140 45.273 45.100 0.054 0.000 0.776 180 G HN 0.287 nan 8.290 nan 0.000 0.542 181 L N -0.624 120.644 121.223 0.075 0.000 2.056 181 L HA 0.037 4.384 4.340 0.012 0.000 0.207 181 L C 2.539 179.465 176.870 0.093 0.000 1.078 181 L CA 1.304 56.184 54.840 0.066 0.000 0.749 181 L CB -0.277 41.826 42.059 0.073 0.000 0.901 181 L HN 0.276 nan 8.230 nan 0.000 0.433 182 F N 0.341 120.293 119.950 0.003 0.000 2.051 182 F HA -0.283 4.252 4.527 0.012 0.000 0.296 182 F C 2.255 178.047 175.800 -0.014 0.000 1.122 182 F CA 1.749 59.754 58.000 0.008 0.000 1.201 182 F CB -0.535 38.483 39.000 0.030 0.000 0.978 182 F HN -0.049 nan 8.300 nan 0.000 0.472 183 L N 0.179 121.327 121.223 -0.124 0.000 1.971 183 L HA -0.282 4.065 4.340 0.012 0.000 0.215 183 L C 2.185 178.901 176.870 -0.258 0.000 1.072 183 L CA 2.228 56.891 54.840 -0.294 0.000 0.758 183 L CB -0.783 41.102 42.059 -0.290 0.000 0.889 183 L HN 0.159 nan 8.230 nan 0.000 0.433 184 D N -0.918 119.391 120.400 -0.151 0.000 2.149 184 D HA -0.169 4.478 4.640 0.012 0.000 0.198 184 D C 2.054 178.287 176.300 -0.111 0.000 0.990 184 D CA 1.758 55.692 54.000 -0.110 0.000 0.839 184 D CB -0.250 40.514 40.800 -0.060 0.000 0.948 184 D HN 0.356 nan 8.370 nan 0.000 0.460 185 T N 0.299 114.781 114.554 -0.121 0.000 2.777 185 T HA -0.063 4.294 4.350 0.012 0.000 0.266 185 T C 2.259 176.872 174.700 -0.145 0.000 1.040 185 T CA 0.605 62.644 62.100 -0.102 0.000 1.141 185 T CB -0.261 68.568 68.868 -0.066 0.000 0.868 185 T HN -0.025 nan 8.240 nan 0.000 0.444 186 V N 1.556 121.307 119.914 -0.271 0.000 2.343 186 V HA -0.165 3.962 4.120 0.012 0.000 0.247 186 V C 2.399 178.393 176.094 -0.168 0.000 1.051 186 V CA 1.563 63.699 62.300 -0.273 0.000 1.036 186 V CB -0.483 31.055 31.823 -0.476 0.000 0.654 186 V HN 0.468 nan 8.190 nan 0.000 0.451 187 K N -0.155 120.148 120.400 -0.160 0.000 2.147 187 K HA -0.223 4.104 4.320 0.012 0.000 0.205 187 K C 2.165 178.735 176.600 -0.050 0.000 1.049 187 K CA 1.504 57.733 56.287 -0.097 0.000 0.936 187 K CB -0.104 32.338 32.500 -0.097 0.000 0.722 187 K HN 0.422 nan 8.250 nan 0.000 0.446 188 E N 0.992 121.162 120.200 -0.050 0.000 2.047 188 E HA -0.125 4.232 4.350 0.012 0.000 0.191 188 E C 1.742 178.351 176.600 0.015 0.000 0.987 188 E CA 1.081 57.471 56.400 -0.018 0.000 0.799 188 E CB -0.098 29.588 29.700 -0.022 0.000 0.752 188 E HN -0.026 nan 8.360 nan 0.000 0.449 189 V N 1.007 120.932 119.914 0.017 0.000 2.594 189 V HA -0.206 3.921 4.120 0.012 0.000 0.253 189 V C 2.318 178.524 176.094 0.187 0.000 1.069 189 V CA 1.582 63.936 62.300 0.089 0.000 1.082 189 V CB -0.890 30.969 31.823 0.060 0.000 0.680 189 V HN 0.451 nan 8.190 nan 0.000 0.469 190 A N 0.928 123.807 122.820 0.098 0.000 2.070 190 A HA -0.220 4.107 4.320 0.012 0.000 0.220 190 A C 2.284 179.977 177.584 0.181 0.000 1.159 190 A CA 1.745 53.866 52.037 0.139 0.000 0.656 190 A CB -0.477 18.535 19.000 0.020 0.000 0.800 190 A HN 0.687 nan 8.150 nan 0.000 0.453 191 K N -0.325 120.137 120.400 0.104 0.000 2.281 191 K HA -0.189 4.138 4.320 0.012 0.000 0.203 191 K C 0.110 176.739 176.600 0.048 0.000 1.046 191 K CA 1.812 58.136 56.287 0.061 0.000 0.938 191 K CB -0.328 32.187 32.500 0.025 0.000 0.737 191 K HN 0.239 nan 8.250 nan 0.000 0.458 192 D N -0.248 120.198 120.400 0.078 0.000 2.340 192 D HA 0.075 4.722 4.640 0.012 0.000 0.220 192 D C -0.654 175.412 176.300 -0.391 0.000 1.039 192 D CA 0.485 54.407 54.000 -0.130 0.000 0.866 192 D CB 0.073 40.772 40.800 -0.168 0.000 0.913 192 D HN 0.223 nan 8.370 nan 0.000 0.523 193 F N 0.137 120.083 119.950 -0.005 0.000 2.564 193 F HA 0.245 4.779 4.527 0.012 0.000 0.329 193 F C -1.568 174.229 175.800 -0.005 0.000 1.458 193 F CA -1.556 56.443 58.000 -0.001 0.000 1.117 193 F CB 1.485 40.486 39.000 0.002 0.000 1.383 193 F HN -0.149 nan 8.300 nan 0.000 0.571 194 P HA -0.163 nan 4.420 nan 0.000 0.223 194 P C 1.365 178.700 177.300 0.059 0.000 1.144 194 P CA 1.326 64.459 63.100 0.054 0.000 0.783 194 P CB 0.469 32.177 31.700 0.014 0.000 0.771 195 L N -1.026 120.244 121.223 0.078 0.000 2.395 195 L HA 0.043 4.390 4.340 0.012 0.000 0.218 195 L C 0.959 177.874 176.870 0.075 0.000 1.130 195 L CA 0.263 55.144 54.840 0.068 0.000 0.826 195 L CB -0.174 41.926 42.059 0.069 0.000 0.941 195 L HN -0.219 nan 8.230 nan 0.000 0.451 196 V N 0.867 120.843 119.914 0.103 0.000 2.432 196 V HA 0.096 4.223 4.120 0.012 0.000 0.275 196 V C 0.029 176.143 176.094 0.032 0.000 1.043 196 V CA -0.643 61.698 62.300 0.068 0.000 0.925 196 V CB 1.272 33.134 31.823 0.065 0.000 0.985 196 V HN 0.225 nan 8.190 nan 0.000 0.466 197 N N 4.868 123.573 118.700 0.008 0.000 2.401 197 N HA 0.265 5.011 4.740 0.012 0.000 0.255 197 N C -0.868 174.609 175.510 -0.056 0.000 1.110 197 N CA -0.064 52.975 53.050 -0.019 0.000 0.949 197 N CB 1.076 39.550 38.487 -0.022 0.000 1.110 197 N HN 0.404 nan 8.380 nan 0.000 0.490 198 V N 3.826 123.702 119.914 -0.063 0.000 2.398 198 V HA 0.411 4.538 4.120 0.012 0.000 0.286 198 V C -0.199 175.817 176.094 -0.130 0.000 1.026 198 V CA -0.705 61.538 62.300 -0.095 0.000 0.868 198 V CB 1.331 33.117 31.823 -0.062 0.000 0.982 198 V HN 0.614 nan 8.190 nan 0.000 0.443 199 Q N 2.383 122.049 119.800 -0.224 0.000 2.394 199 Q HA 0.520 4.867 4.340 0.012 0.000 0.273 199 Q C -1.454 174.513 176.000 -0.056 0.000 1.089 199 Q CA -0.762 54.917 55.803 -0.206 0.000 0.812 199 Q CB 2.918 31.380 28.738 -0.459 0.000 1.353 199 Q HN 0.678 nan 8.270 nan 0.000 0.438 200 D N 1.608 122.046 120.400 0.063 0.000 2.181 200 D HA 0.617 5.264 4.640 0.012 0.000 0.248 200 D C -0.307 176.170 176.300 0.295 0.000 1.020 200 D CA -0.330 53.787 54.000 0.195 0.000 0.891 200 D CB 1.977 42.871 40.800 0.158 0.000 1.187 200 D HN 0.384 nan 8.370 nan 0.000 0.443 201 I N 1.299 122.081 120.570 0.353 0.000 2.680 201 I HA 0.159 4.336 4.170 0.012 0.000 0.291 201 I C -1.170 174.907 176.117 -0.066 0.000 1.244 201 I CA -0.783 60.641 61.300 0.208 0.000 1.042 201 I CB 1.498 39.681 38.000 0.305 0.000 1.277 201 I HN 0.113 nan 8.210 nan 0.000 0.423 202 I N 7.385 127.850 120.570 -0.176 0.000 2.648 202 I HA -0.018 4.159 4.170 0.012 0.000 0.284 202 I C 1.451 177.472 176.117 -0.160 0.000 1.153 202 I CA 0.576 61.682 61.300 -0.323 0.000 1.426 202 I CB 1.259 39.158 38.000 -0.169 0.000 1.381 202 I HN 0.546 nan 8.210 nan 0.000 0.571 203 V N 6.380 126.197 119.914 -0.162 0.000 2.380 203 V HA -0.267 3.860 4.120 0.012 0.000 0.251 203 V C 1.857 177.907 176.094 -0.074 0.000 1.063 203 V CA 2.176 64.419 62.300 -0.094 0.000 1.055 203 V CB -0.276 31.499 31.823 -0.079 0.000 0.657 203 V HN 0.773 nan 8.190 nan 0.000 0.455 204 D N 0.012 120.373 120.400 -0.064 0.000 2.117 204 D HA -0.150 4.497 4.640 0.012 0.000 0.197 204 D C 1.943 178.226 176.300 -0.028 0.000 0.987 204 D CA 1.539 55.514 54.000 -0.043 0.000 0.829 204 D CB -0.416 40.363 40.800 -0.034 0.000 0.961 204 D HN 0.513 nan 8.370 nan 0.000 0.460 205 N N 0.648 119.337 118.700 -0.018 0.000 2.244 205 N HA -0.117 4.630 4.740 0.012 0.000 0.183 205 N C 2.024 177.555 175.510 0.036 0.000 1.016 205 N CA 0.359 53.417 53.050 0.015 0.000 0.866 205 N CB -0.522 37.981 38.487 0.028 0.000 0.980 205 N HN 0.230 nan 8.380 nan 0.000 0.430 206 C N 1.238 120.539 119.300 0.003 0.000 2.429 206 C HA 0.082 4.549 4.460 0.012 0.000 0.277 206 C C 2.854 177.780 174.990 -0.107 0.000 1.262 206 C CA 1.051 60.039 59.018 -0.050 0.000 1.733 206 C CB -1.127 26.517 27.740 -0.160 0.000 2.010 206 C HN 0.459 nan 8.230 nan 0.000 0.483 207 A N 0.095 122.865 122.820 -0.084 0.000 1.902 207 A HA -0.188 4.139 4.320 0.012 0.000 0.217 207 A C 2.297 179.864 177.584 -0.028 0.000 1.181 207 A CA 2.027 54.020 52.037 -0.073 0.000 0.623 207 A CB -0.828 18.138 19.000 -0.057 0.000 0.818 207 A HN 0.721 nan 8.150 nan 0.000 0.443 208 M N -0.737 118.862 119.600 -0.002 0.000 2.132 208 M HA -0.214 4.273 4.480 0.012 0.000 0.263 208 M C 2.181 178.511 176.300 0.049 0.000 1.065 208 M CA 1.805 57.116 55.300 0.018 0.000 1.122 208 M CB -0.200 32.411 32.600 0.018 0.000 1.365 208 M HN 0.512 nan 8.290 nan 0.000 0.411 209 Q N 0.021 119.879 119.800 0.097 0.000 2.230 209 Q HA -0.088 4.259 4.340 0.012 0.000 0.202 209 Q C 1.991 178.135 176.000 0.240 0.000 0.963 209 Q CA 1.039 56.947 55.803 0.175 0.000 0.866 209 Q CB -0.067 28.834 28.738 0.271 0.000 0.931 209 Q HN 0.557 nan 8.270 nan 0.000 0.452 210 L N -0.280 121.035 121.223 0.153 0.000 2.141 210 L HA -0.149 4.198 4.340 0.012 0.000 0.209 210 L C 2.163 179.070 176.870 0.063 0.000 1.094 210 L CA 0.642 55.536 54.840 0.090 0.000 0.763 210 L CB -0.155 41.854 42.059 -0.084 0.000 0.908 210 L HN 0.093 nan 8.230 nan 0.000 0.437 211 V N -0.636 119.301 119.914 0.039 0.000 2.346 211 V HA -0.232 3.895 4.120 0.012 0.000 0.244 211 V C 2.324 178.437 176.094 0.032 0.000 1.037 211 V CA 1.597 63.912 62.300 0.024 0.000 1.029 211 V CB -0.231 31.599 31.823 0.011 0.000 0.663 211 V HN 0.346 nan 8.190 nan 0.000 0.454 212 M N -0.917 118.707 119.600 0.039 0.000 2.123 212 M HA -0.005 4.482 4.480 0.012 0.000 0.263 212 M C 1.403 177.721 176.300 0.030 0.000 1.069 212 M CA 1.559 56.877 55.300 0.030 0.000 1.133 212 M CB 0.130 32.746 32.600 0.026 0.000 1.356 212 M HN 0.071 nan 8.290 nan 0.000 0.415 213 R N 0.351 120.877 120.500 0.044 0.000 2.818 213 R HA 0.187 4.534 4.340 0.012 0.000 0.258 213 R C -2.256 174.076 176.300 0.054 0.000 1.797 213 R CA -0.958 55.157 56.100 0.025 0.000 1.532 213 R CB 1.031 31.323 30.300 -0.013 0.000 1.413 213 R HN -0.073 nan 8.270 nan 0.000 0.622 214 P HA -0.134 nan 4.420 nan 0.000 0.225 214 P C 0.062 177.445 177.300 0.139 0.000 1.148 214 P CA 1.021 64.235 63.100 0.190 0.000 0.779 214 P CB 0.536 32.309 31.700 0.120 0.000 0.780 215 E N 0.291 120.514 120.200 0.039 0.000 2.267 215 E HA -0.167 4.190 4.350 0.012 0.000 0.197 215 E C 2.228 178.791 176.600 -0.062 0.000 0.998 215 E CA 0.718 57.121 56.400 0.004 0.000 0.830 215 E CB -0.816 28.878 29.700 -0.010 0.000 0.751 215 E HN 0.277 nan 8.360 nan 0.000 0.491 216 R N 0.174 120.556 120.500 -0.198 0.000 2.127 216 R HA -0.080 4.267 4.340 0.012 0.000 0.238 216 R C -0.179 175.805 176.300 -0.526 0.000 1.134 216 R CA 0.657 56.491 56.100 -0.444 0.000 0.975 216 R CB -0.035 29.797 30.300 -0.779 0.000 0.865 216 R HN 0.088 nan 8.270 nan 0.000 0.447 217 F N -0.472 119.447 119.950 -0.051 0.000 2.397 217 F HA 0.217 4.751 4.527 0.013 0.000 0.331 217 F C 0.873 176.693 175.800 0.032 0.000 1.090 217 F CA -0.854 57.127 58.000 -0.032 0.000 1.065 217 F CB 1.461 40.403 39.000 -0.096 0.000 1.184 217 F HN -0.089 nan 8.300 nan 0.000 0.499 218 D N 0.256 120.819 120.400 0.273 0.000 3.074 218 D HA 0.210 4.857 4.640 0.012 0.000 0.227 218 D C -0.847 175.551 176.300 0.163 0.000 1.553 218 D CA 0.604 54.707 54.000 0.171 0.000 1.347 218 D CB 0.446 41.325 40.800 0.131 0.000 1.021 218 D HN 0.105 nan 8.370 nan 0.000 0.260 219 V N 1.885 121.901 119.914 0.170 0.000 2.513 219 V HA 0.479 4.606 4.120 0.012 0.000 0.299 219 V C -0.223 175.972 176.094 0.168 0.000 1.035 219 V CA -0.627 61.750 62.300 0.128 0.000 0.889 219 V CB 1.735 33.607 31.823 0.081 0.000 0.988 219 V HN 0.199 nan 8.190 nan 0.000 0.440 220 I N 4.483 125.120 120.570 0.112 0.000 2.436 220 I HA 0.526 4.703 4.170 0.012 0.000 0.289 220 I C -0.769 175.403 176.117 0.092 0.000 1.010 220 I CA -0.834 60.530 61.300 0.108 0.000 1.098 220 I CB 2.140 40.129 38.000 -0.019 0.000 1.266 220 I HN 0.372 nan 8.210 nan 0.000 0.434 221 V N 5.918 125.914 119.914 0.137 0.000 2.495 221 V HA 0.731 4.858 4.120 0.012 0.000 0.298 221 V C -0.430 175.838 176.094 0.289 0.000 1.031 221 V CA 0.234 62.641 62.300 0.178 0.000 0.871 221 V CB 2.014 33.934 31.823 0.161 0.000 0.988 221 V HN 0.903 nan 8.190 nan 0.000 0.432 222 T N 3.299 117.996 114.554 0.238 0.000 2.754 222 T HA 0.593 4.950 4.350 0.012 0.000 0.296 222 T C -0.109 174.466 174.700 -0.208 0.000 1.205 222 T CA 0.293 62.453 62.100 0.101 0.000 1.009 222 T CB 1.785 70.659 68.868 0.010 0.000 1.368 222 T HN 1.029 nan 8.240 nan 0.000 0.509 223 T N 0.564 114.819 114.554 -0.498 0.000 2.810 223 T HA 0.356 4.713 4.350 0.012 0.000 0.277 223 T C 1.391 175.963 174.700 -0.214 0.000 0.973 223 T CA -0.443 61.360 62.100 -0.494 0.000 0.949 223 T CB 0.362 68.868 68.868 -0.604 0.000 1.075 223 T HN 0.590 nan 8.240 nan 0.000 0.537 224 N N 0.332 118.940 118.700 -0.153 0.000 2.018 224 N HA -0.155 4.592 4.740 0.012 0.000 0.197 224 N C 1.900 177.368 175.510 -0.071 0.000 1.071 224 N CA 2.176 55.177 53.050 -0.082 0.000 0.887 224 N CB -0.938 37.519 38.487 -0.051 0.000 1.077 224 N HN 0.676 nan 8.380 nan 0.000 0.469 225 L N 0.340 121.524 121.223 -0.065 0.000 2.129 225 L HA -0.206 4.141 4.340 0.012 0.000 0.212 225 L C 2.376 179.211 176.870 -0.059 0.000 1.087 225 L CA 0.696 55.504 54.840 -0.053 0.000 0.757 225 L CB -0.403 41.628 42.059 -0.046 0.000 0.896 225 L HN 0.228 nan 8.230 nan 0.000 0.434 226 L N -0.176 121.001 121.223 -0.076 0.000 2.072 226 L HA -0.022 4.325 4.340 0.012 0.000 0.205 226 L C 2.733 179.562 176.870 -0.070 0.000 1.079 226 L CA 1.868 56.664 54.840 -0.074 0.000 0.752 226 L CB -1.607 40.400 42.059 -0.086 0.000 0.906 226 L HN 0.142 nan 8.230 nan 0.000 0.436 227 G N -0.554 108.204 108.800 -0.070 0.000 2.469 227 G HA2 -0.286 3.681 3.960 0.012 0.000 0.219 227 G HA3 -0.286 3.681 3.960 0.012 0.000 0.219 227 G C 1.275 176.145 174.900 -0.051 0.000 1.150 227 G CA 1.016 46.082 45.100 -0.057 0.000 0.763 227 G HN 0.361 nan 8.290 nan 0.000 0.561 228 D N 0.409 120.782 120.400 -0.045 0.000 2.108 228 D HA -0.167 4.480 4.640 0.012 0.000 0.190 228 D C 2.361 178.637 176.300 -0.039 0.000 0.995 228 D CA 1.211 55.189 54.000 -0.037 0.000 0.834 228 D CB -0.353 40.428 40.800 -0.031 0.000 0.967 228 D HN 0.374 nan 8.370 nan 0.000 0.446 229 I N 0.706 121.250 120.570 -0.043 0.000 2.226 229 I HA -0.241 3.936 4.170 0.012 0.000 0.245 229 I C 2.362 178.447 176.117 -0.054 0.000 1.100 229 I CA 0.905 62.179 61.300 -0.044 0.000 1.374 229 I CB 0.010 37.984 38.000 -0.043 0.000 1.057 229 I HN -0.037 nan 8.210 nan 0.000 0.413 230 L N -0.112 121.071 121.223 -0.068 0.000 2.046 230 L HA -0.212 4.135 4.340 0.012 0.000 0.208 230 L C 2.623 179.443 176.870 -0.082 0.000 1.077 230 L CA 1.454 56.239 54.840 -0.091 0.000 0.747 230 L CB -0.680 41.309 42.059 -0.118 0.000 0.896 230 L HN 0.207 nan 8.230 nan 0.000 0.432 231 S N -0.490 115.171 115.700 -0.064 0.000 2.383 231 S HA -0.168 4.309 4.470 0.012 0.000 0.227 231 S C 1.486 176.061 174.600 -0.042 0.000 1.026 231 S CA 1.272 59.442 58.200 -0.051 0.000 0.981 231 S CB -0.197 62.980 63.200 -0.039 0.000 0.818 231 S HN 0.416 nan 8.310 nan 0.000 0.472 232 D N 1.257 121.634 120.400 -0.038 0.000 2.183 232 D HA 0.017 4.664 4.640 0.012 0.000 0.203 232 D C 1.836 178.116 176.300 -0.033 0.000 0.969 232 D CA 0.316 54.297 54.000 -0.031 0.000 0.842 232 D CB -0.301 40.484 40.800 -0.025 0.000 0.957 232 D HN 0.258 nan 8.370 nan 0.000 0.484 233 L N 0.398 121.596 121.223 -0.041 0.000 1.994 233 L HA -0.171 4.176 4.340 0.012 0.000 0.208 233 L C 2.150 178.997 176.870 -0.038 0.000 1.071 233 L CA 1.622 56.438 54.840 -0.040 0.000 0.745 233 L CB -0.253 41.775 42.059 -0.051 0.000 0.892 233 L HN -0.002 nan 8.230 nan 0.000 0.431 234 A N -0.059 122.732 122.820 -0.048 0.000 1.908 234 A HA -0.215 4.112 4.320 0.012 0.000 0.218 234 A C 2.434 180.001 177.584 -0.028 0.000 1.181 234 A CA 1.833 53.846 52.037 -0.040 0.000 0.627 234 A CB -1.019 17.951 19.000 -0.051 0.000 0.818 234 A HN 0.629 nan 8.150 nan 0.000 0.445 235 A N -0.524 122.278 122.820 -0.031 0.000 1.933 235 A HA 0.103 4.430 4.320 0.012 0.000 0.218 235 A C 2.393 179.961 177.584 -0.026 0.000 1.175 235 A CA 1.881 53.899 52.037 -0.031 0.000 0.628 235 A CB -1.371 17.607 19.000 -0.036 0.000 0.814 235 A HN 0.801 nan 8.150 nan 0.000 0.444 236 G N -0.346 108.440 108.800 -0.023 0.000 2.448 236 G HA2 -0.121 3.846 3.960 0.012 0.000 0.219 236 G HA3 -0.121 3.846 3.960 0.012 0.000 0.219 236 G C 1.451 176.343 174.900 -0.013 0.000 1.127 236 G CA 1.029 46.119 45.100 -0.018 0.000 0.766 236 G HN 0.467 nan 8.290 nan 0.000 0.552 237 L N 0.368 121.584 121.223 -0.012 0.000 2.240 237 L HA 0.067 4.414 4.340 0.012 0.000 0.211 237 L C 2.176 179.045 176.870 -0.003 0.000 1.106 237 L CA 0.493 55.330 54.840 -0.004 0.000 0.793 237 L CB 0.108 42.168 42.059 0.001 0.000 0.927 237 L HN 0.234 nan 8.230 nan 0.000 0.446 238 V N -4.110 115.800 119.914 -0.007 0.000 3.214 238 V HA 0.624 4.751 4.120 0.012 0.000 0.330 238 V C 0.903 176.990 176.094 -0.012 0.000 1.403 238 V CA 0.259 62.556 62.300 -0.006 0.000 1.143 238 V CB 0.051 31.871 31.823 -0.004 0.000 1.098 238 V HN 0.377 nan 8.190 nan 0.000 0.463 239 G N -1.551 107.240 108.800 -0.016 0.000 2.198 239 G HA2 0.363 4.330 3.960 0.012 0.000 0.156 239 G HA3 0.363 4.330 3.960 0.012 0.000 0.156 239 G C 0.922 175.804 174.900 -0.030 0.000 1.012 239 G CA 0.046 45.133 45.100 -0.021 0.000 0.692 239 G HN 2.223 nan 8.290 nan 0.000 0.492 240 G N -1.069 107.713 108.800 -0.031 0.000 2.795 240 G HA2 -0.023 3.944 3.960 0.012 0.000 0.664 240 G HA3 -0.023 3.944 3.960 0.012 0.000 0.664 240 G C 0.783 175.648 174.900 -0.059 0.000 1.381 240 G CA -0.129 44.951 45.100 -0.034 0.000 0.853 240 G HN 1.043 nan 8.290 nan 0.000 0.545 241 L N 1.317 122.505 121.223 -0.058 0.000 2.275 241 L HA 0.043 4.390 4.340 0.012 0.000 0.215 241 L C 3.157 179.867 176.870 -0.267 0.000 1.119 241 L CA 1.574 56.351 54.840 -0.104 0.000 0.790 241 L CB -0.744 41.296 42.059 -0.032 0.000 0.919 241 L HN 0.927 nan 8.230 nan 0.000 0.443 242 G N 0.651 109.347 108.800 -0.173 0.000 2.507 242 G HA2 -0.250 3.717 3.960 0.012 0.000 0.221 242 G HA3 -0.250 3.717 3.960 0.012 0.000 0.221 242 G C 1.406 176.069 174.900 -0.395 0.000 1.119 242 G CA 0.818 45.787 45.100 -0.218 0.000 0.751 242 G HN 0.409 nan 8.290 nan 0.000 0.574 243 L N 0.090 121.163 121.223 -0.251 0.000 2.693 243 L HA 0.449 4.796 4.340 0.012 0.000 0.235 243 L C 1.193 177.968 176.870 -0.159 0.000 1.127 243 L CA -0.376 54.360 54.840 -0.173 0.000 0.914 243 L CB 0.312 42.322 42.059 -0.083 0.000 1.193 243 L HN 0.170 nan 8.230 nan 0.000 0.502 244 A N 2.498 125.190 122.820 -0.213 0.000 2.362 244 A HA 0.546 4.873 4.320 0.012 0.000 0.276 244 A C -2.300 175.228 177.584 -0.092 0.000 1.153 244 A CA -0.974 50.987 52.037 -0.126 0.000 0.813 244 A CB -0.126 18.811 19.000 -0.106 0.000 1.081 244 A HN -0.065 nan 8.150 nan 0.000 0.507 245 P HA 0.566 nan 4.420 nan 0.000 0.285 245 P C -0.641 176.692 177.300 0.056 0.000 1.285 245 P CA -0.400 62.719 63.100 0.031 0.000 0.854 245 P CB 1.919 33.644 31.700 0.043 0.000 1.180 246 S N -1.341 114.423 115.700 0.107 0.000 2.588 246 S HA 0.803 5.280 4.470 0.012 0.000 0.269 246 S C -0.842 173.831 174.600 0.121 0.000 1.157 246 S CA -0.720 57.533 58.200 0.087 0.000 0.824 246 S CB 1.169 64.392 63.200 0.038 0.000 1.126 246 S HN 0.692 nan 8.310 nan 0.000 0.464 247 G N 0.221 109.014 108.800 -0.012 0.000 2.612 247 G HA2 0.645 4.612 3.960 0.012 0.000 0.298 247 G HA3 0.645 4.612 3.960 0.012 0.000 0.298 247 G C -1.946 172.710 174.900 -0.407 0.000 1.336 247 G CA -0.938 43.952 45.100 -0.351 0.000 0.953 247 G HN 0.698 nan 8.290 nan 0.000 0.482 248 N N 0.381 118.721 118.700 -0.599 0.000 2.573 248 N HA 0.459 5.206 4.740 0.012 0.000 0.262 248 N C -0.779 174.399 175.510 -0.554 0.000 1.029 248 N CA -0.403 52.387 53.050 -0.433 0.000 0.882 248 N CB 1.984 40.279 38.487 -0.319 0.000 1.204 248 N HN 0.372 nan 8.380 nan 0.000 0.519 249 I N 0.956 121.219 120.570 -0.512 0.000 2.377 249 I HA 0.615 4.792 4.170 0.012 0.000 0.293 249 I C 0.955 176.740 176.117 -0.553 0.000 0.987 249 I CA -0.751 60.235 61.300 -0.523 0.000 1.185 249 I CB 1.678 39.426 38.000 -0.420 0.000 1.341 249 I HN 0.441 nan 8.210 nan 0.000 0.455 250 G N 3.087 111.658 108.800 -0.381 0.000 2.938 250 G HA2 0.234 4.201 3.960 0.012 0.000 0.258 250 G HA3 0.234 4.201 3.960 0.012 0.000 0.258 250 G C 0.065 174.926 174.900 -0.065 0.000 1.356 250 G CA -0.250 44.677 45.100 -0.289 0.000 1.052 250 G HN 0.562 nan 8.290 nan 0.000 0.550 251 D N -0.758 119.721 120.400 0.132 0.000 2.323 251 D HA -0.011 4.636 4.640 0.012 0.000 0.209 251 D C 2.306 178.684 176.300 0.131 0.000 0.973 251 D CA 1.701 55.805 54.000 0.173 0.000 0.874 251 D CB 0.436 41.356 40.800 0.201 0.000 0.930 251 D HN 0.446 nan 8.370 nan 0.000 0.521 252 T N -4.060 110.556 114.554 0.103 0.000 2.999 252 T HA 0.127 4.484 4.350 0.012 0.000 0.247 252 T C 1.016 175.800 174.700 0.141 0.000 1.012 252 T CA 0.107 62.269 62.100 0.103 0.000 1.048 252 T CB 1.272 70.179 68.868 0.064 0.000 1.020 252 T HN -0.057 nan 8.240 nan 0.000 0.478 253 T N 0.183 114.802 114.554 0.109 0.000 2.645 253 T HA 0.732 5.089 4.350 0.012 0.000 0.300 253 T C -2.127 172.537 174.700 -0.059 0.000 1.210 253 T CA -0.007 62.170 62.100 0.128 0.000 1.034 253 T CB 1.382 70.295 68.868 0.076 0.000 1.537 253 T HN 0.772 nan 8.240 nan 0.000 0.492 254 A N 0.585 123.303 122.820 -0.170 0.000 2.604 254 A HA 0.719 5.046 4.320 0.012 0.000 0.295 254 A C -1.824 175.518 177.584 -0.403 0.000 1.067 254 A CA -0.485 51.252 52.037 -0.500 0.000 0.683 254 A CB 1.557 19.910 19.000 -1.079 0.000 1.281 254 A HN 0.752 nan 8.150 nan 0.000 0.407 255 V N 1.538 121.123 119.914 -0.548 0.000 2.487 255 V HA 0.622 4.748 4.120 0.012 0.000 0.298 255 V C -1.197 174.594 176.094 -0.504 0.000 1.028 255 V CA -0.262 61.848 62.300 -0.317 0.000 0.860 255 V CB 1.034 32.738 31.823 -0.198 0.000 0.991 255 V HN 0.684 nan 8.190 nan 0.000 0.427 256 F N 3.100 123.046 119.950 -0.007 0.000 2.480 256 F HA 0.783 5.318 4.527 0.013 0.000 0.329 256 F C 0.352 176.207 175.800 0.091 0.000 1.091 256 F CA -0.510 57.499 58.000 0.014 0.000 0.972 256 F CB 1.917 40.918 39.000 0.001 0.000 1.150 256 F HN 0.669 nan 8.300 nan 0.000 0.467 257 E N 1.344 121.693 120.200 0.248 0.000 2.401 257 E HA 0.505 4.862 4.350 0.012 0.000 0.280 257 E C -3.312 173.390 176.600 0.169 0.000 1.039 257 E CA -2.562 53.974 56.400 0.228 0.000 0.814 257 E CB 2.049 31.953 29.700 0.340 0.000 1.275 257 E HN 0.099 nan 8.360 nan 0.000 0.448 258 P HA -0.010 nan 4.420 nan 0.000 0.272 258 P C 0.484 177.888 177.300 0.173 0.000 1.223 258 P CA -0.320 62.873 63.100 0.155 0.000 0.784 258 P CB 0.847 32.712 31.700 0.275 0.000 0.923 259 V N 1.501 121.470 119.914 0.092 0.000 2.302 259 V HA -0.129 3.998 4.120 0.012 0.000 0.243 259 V C 1.200 177.399 176.094 0.175 0.000 1.036 259 V CA 1.205 63.556 62.300 0.086 0.000 1.020 259 V CB -1.720 30.106 31.823 0.004 0.000 0.657 259 V HN 0.681 nan 8.190 nan 0.000 0.453 260 H N 0.014 119.086 119.070 0.004 0.000 2.929 260 H HA 0.343 4.906 4.556 0.011 0.000 0.358 260 H C 0.930 176.255 175.328 -0.005 0.000 1.111 260 H CA -0.246 55.798 56.048 -0.006 0.000 1.409 260 H CB 0.350 30.101 29.762 -0.019 0.000 1.373 260 H HN 0.255 nan 8.280 nan 0.000 0.610 261 G N 0.504 109.328 108.800 0.039 0.000 2.466 261 G HA2 -0.048 3.919 3.960 0.012 0.000 0.279 261 G HA3 -0.048 3.919 3.960 0.012 0.000 0.279 261 G C 0.463 175.261 174.900 -0.171 0.000 1.410 261 G CA -0.152 44.922 45.100 -0.043 0.000 1.065 261 G HN 0.647 nan 8.290 nan 0.000 0.547 262 S N 0.193 115.815 115.700 -0.129 0.000 2.605 262 S HA 0.480 4.957 4.470 0.012 0.000 0.217 262 S C 1.130 175.641 174.600 -0.148 0.000 0.958 262 S CA 0.664 58.770 58.200 -0.157 0.000 0.919 262 S CB -0.662 62.480 63.200 -0.096 0.000 0.780 262 S HN 1.595 nan 8.310 nan 0.000 0.507 267 A N -0.150 122.652 122.820 -0.030 0.000 2.528 267 A HA 0.405 4.732 4.320 0.012 0.000 0.683 267 A C 1.115 178.697 177.584 -0.004 0.000 0.213 267 A CA 1.389 53.415 52.037 -0.018 0.000 0.072 267 A CB -2.000 16.994 19.000 -0.010 0.000 3.954 267 A HN 2.781 nan 8.150 nan 0.000 0.547 268 G N -0.012 108.794 108.800 0.009 0.000 2.562 268 G HA2 -0.370 3.597 3.960 0.012 0.000 0.241 268 G HA3 -0.370 3.597 3.960 0.012 0.000 0.241 268 G C 1.076 175.975 174.900 -0.001 0.000 1.120 268 G CA 1.456 46.560 45.100 0.006 0.000 0.673 268 G HN 1.811 nan 8.290 nan 0.000 0.519 269 K N 1.025 121.422 120.400 -0.005 0.000 2.148 269 K HA 0.210 4.537 4.320 0.012 0.000 0.204 269 K C 1.845 178.442 176.600 -0.004 0.000 1.050 269 K CA 1.328 57.612 56.287 -0.006 0.000 0.942 269 K CB -0.369 32.125 32.500 -0.010 0.000 0.724 269 K HN 1.786 nan 8.250 nan 0.000 0.446 270 G N 2.400 111.197 108.800 -0.004 0.000 2.164 270 G HA2 -0.193 3.774 3.960 0.012 0.000 0.212 270 G HA3 -0.193 3.774 3.960 0.012 0.000 0.212 270 G C 0.461 175.358 174.900 -0.005 0.000 1.031 270 G CA 0.296 45.395 45.100 -0.001 0.000 0.730 270 G HN 0.464 nan 8.290 nan 0.000 0.501 271 I N -2.569 117.991 120.570 -0.017 0.000 4.025 271 I HA 0.735 4.912 4.170 0.012 0.000 0.336 271 I C 1.068 177.156 176.117 -0.049 0.000 1.390 271 I CA 0.004 61.288 61.300 -0.027 0.000 1.099 271 I CB 0.557 38.542 38.000 -0.025 0.000 1.049 271 I HN 0.374 nan 8.210 nan 0.000 0.394 272 A N 2.114 124.906 122.820 -0.047 0.000 2.440 272 A HA 0.166 4.493 4.320 0.012 0.000 0.251 272 A C 0.001 177.535 177.584 -0.082 0.000 1.089 272 A CA -0.122 51.877 52.037 -0.062 0.000 0.779 272 A CB -0.133 18.831 19.000 -0.061 0.000 1.022 272 A HN 0.642 nan 8.150 nan 0.000 0.492 273 N N 3.327 121.964 118.700 -0.105 0.000 2.411 273 N HA 0.229 4.976 4.740 0.012 0.000 0.259 273 N C -1.671 173.786 175.510 -0.088 0.000 1.103 273 N CA -1.625 51.304 53.050 -0.202 0.000 0.954 273 N CB 0.944 39.293 38.487 -0.229 0.000 1.085 273 N HN 0.412 nan 8.380 nan 0.000 0.485 274 P HA 0.034 nan 4.420 nan 0.000 0.253 274 P C 0.715 178.071 177.300 0.093 0.000 1.260 274 P CA 0.262 63.394 63.100 0.052 0.000 0.800 274 P CB 0.386 32.152 31.700 0.109 0.000 1.162 275 T N 0.884 115.470 114.554 0.053 0.000 2.635 275 T HA -0.185 4.172 4.350 0.012 0.000 0.267 275 T C 2.024 176.758 174.700 0.056 0.000 1.040 275 T CA 2.199 64.359 62.100 0.101 0.000 1.156 275 T CB -0.731 68.157 68.868 0.034 0.000 0.863 275 T HN 0.135 nan 8.240 nan 0.000 0.430 276 A N 1.355 124.183 122.820 0.014 0.000 1.908 276 A HA 0.073 4.400 4.320 0.012 0.000 0.218 276 A C 2.636 180.250 177.584 0.050 0.000 1.181 276 A CA 2.065 54.098 52.037 -0.007 0.000 0.627 276 A CB -1.142 17.795 19.000 -0.105 0.000 0.818 276 A HN 0.536 nan 8.150 nan 0.000 0.445 277 A N -0.236 122.629 122.820 0.076 0.000 1.933 277 A HA -0.050 4.277 4.320 0.012 0.000 0.218 277 A C 2.111 179.727 177.584 0.054 0.000 1.175 277 A CA 1.497 53.573 52.037 0.065 0.000 0.628 277 A CB -0.568 18.459 19.000 0.045 0.000 0.814 277 A HN 0.510 nan 8.150 nan 0.000 0.444 278 I N -0.418 120.187 120.570 0.059 0.000 2.315 278 I HA -0.209 3.968 4.170 0.012 0.000 0.248 278 I C 2.176 178.310 176.117 0.028 0.000 1.117 278 I CA 0.931 62.261 61.300 0.049 0.000 1.404 278 I CB -0.259 37.787 38.000 0.076 0.000 1.071 278 I HN 0.263 nan 8.210 nan 0.000 0.419 279 L N -0.259 120.983 121.223 0.033 0.000 2.217 279 L HA -0.113 4.234 4.340 0.012 0.000 0.211 279 L C 2.533 179.406 176.870 0.005 0.000 1.107 279 L CA 0.800 55.649 54.840 0.016 0.000 0.783 279 L CB -0.424 41.647 42.059 0.020 0.000 0.919 279 L HN 0.167 nan 8.230 nan 0.000 0.442 280 S N 0.093 115.810 115.700 0.029 0.000 2.406 280 S HA -0.064 4.413 4.470 0.012 0.000 0.228 280 S C 2.202 176.766 174.600 -0.059 0.000 1.020 280 S CA 1.018 59.251 58.200 0.055 0.000 0.965 280 S CB -0.080 63.200 63.200 0.132 0.000 0.798 280 S HN 0.481 nan 8.310 nan 0.000 0.488 281 A N 1.498 124.294 122.820 -0.040 0.000 1.969 281 A HA 0.217 4.544 4.320 0.012 0.000 0.218 281 A C 2.294 179.790 177.584 -0.146 0.000 1.169 281 A CA 1.465 53.456 52.037 -0.078 0.000 0.635 281 A CB -0.858 18.137 19.000 -0.008 0.000 0.810 281 A HN 0.488 nan 8.150 nan 0.000 0.445 282 A N -0.475 122.281 122.820 -0.105 0.000 1.898 282 A HA -0.079 4.248 4.320 0.012 0.000 0.216 282 A C 2.232 179.715 177.584 -0.168 0.000 1.181 282 A CA 1.668 53.642 52.037 -0.105 0.000 0.620 282 A CB -0.521 18.448 19.000 -0.052 0.000 0.819 282 A HN 0.502 nan 8.150 nan 0.000 0.442 283 M N -1.372 118.107 119.600 -0.202 0.000 2.108 283 M HA -0.170 4.317 4.480 0.012 0.000 0.261 283 M C 2.452 178.377 176.300 -0.625 0.000 1.066 283 M CA 2.111 57.258 55.300 -0.255 0.000 1.107 283 M CB -0.349 32.192 32.600 -0.099 0.000 1.356 283 M HN 0.642 nan 8.290 nan 0.000 0.406 284 M N 0.467 119.450 119.600 -1.028 0.000 2.117 284 M HA -0.218 4.269 4.480 0.012 0.000 0.262 284 M C 1.910 177.982 176.300 -0.380 0.000 1.065 284 M CA 1.694 56.322 55.300 -1.120 0.000 1.114 284 M CB -0.069 32.086 32.600 -0.743 0.000 1.361 284 M HN 0.239 nan 8.290 nan 0.000 0.408 285 L N -0.075 120.973 121.223 -0.292 0.000 2.046 285 L HA -0.260 4.087 4.340 0.012 0.000 0.208 285 L C 2.419 179.182 176.870 -0.178 0.000 1.077 285 L CA 1.505 56.204 54.840 -0.234 0.000 0.747 285 L CB -1.058 40.893 42.059 -0.180 0.000 0.896 285 L HN 0.435 nan 8.230 nan 0.000 0.432 286 D N -0.332 119.993 120.400 -0.126 0.000 2.104 286 D HA -0.287 4.360 4.640 0.012 0.000 0.194 286 D C 2.079 178.376 176.300 -0.005 0.000 0.994 286 D CA 1.433 55.401 54.000 -0.053 0.000 0.830 286 D CB -0.042 40.747 40.800 -0.018 0.000 0.959 286 D HN 0.352 nan 8.370 nan 0.000 0.452 287 Y N 1.244 121.485 120.300 -0.098 0.000 2.207 287 Y HA -0.116 4.441 4.550 0.012 0.000 0.287 287 Y C 2.101 177.999 175.900 -0.002 0.000 1.156 287 Y CA 1.311 59.419 58.100 0.015 0.000 1.182 287 Y CB -0.403 38.154 38.460 0.161 0.000 0.979 287 Y HN -0.016 nan 8.280 nan 0.000 0.521 288 L N -0.589 120.501 121.223 -0.223 0.000 2.478 288 L HA 0.122 4.469 4.340 0.012 0.000 0.223 288 L C 1.771 178.506 176.870 -0.224 0.000 1.140 288 L CA 0.891 55.533 54.840 -0.331 0.000 0.842 288 L CB -0.533 41.232 42.059 -0.491 0.000 0.953 288 L HN 0.542 nan 8.230 nan 0.000 0.452 289 G N -0.306 108.394 108.800 -0.166 0.000 2.163 289 G HA2 -0.184 3.783 3.960 0.012 0.000 0.213 289 G HA3 -0.184 3.783 3.960 0.012 0.000 0.213 289 G C 0.157 175.017 174.900 -0.067 0.000 0.991 289 G CA -0.431 44.619 45.100 -0.083 0.000 0.653 289 G HN 0.281 nan 8.290 nan 0.000 0.518 290 E N 0.566 120.692 120.200 -0.125 0.000 2.427 290 E HA 0.335 4.692 4.350 0.012 0.000 0.259 290 E C 1.356 177.910 176.600 -0.076 0.000 1.267 290 E CA -0.428 55.912 56.400 -0.100 0.000 1.425 290 E CB 0.771 30.368 29.700 -0.171 0.000 1.482 290 E HN 0.301 nan 8.360 nan 0.000 0.460 291 K N 0.705 121.077 120.400 -0.047 0.000 2.063 291 K HA -0.148 4.179 4.320 0.012 0.000 0.208 291 K C 1.706 178.290 176.600 -0.026 0.000 1.048 291 K CA 1.064 57.333 56.287 -0.031 0.000 0.928 291 K CB 0.190 32.682 32.500 -0.013 0.000 0.713 291 K HN 0.137 nan 8.250 nan 0.000 0.442 292 E N 0.210 120.398 120.200 -0.020 0.000 2.058 292 E HA -0.162 4.195 4.350 0.012 0.000 0.194 292 E C 2.070 178.658 176.600 -0.020 0.000 0.997 292 E CA 1.450 57.841 56.400 -0.015 0.000 0.801 292 E CB -0.379 29.316 29.700 -0.009 0.000 0.746 292 E HN 0.318 nan 8.360 nan 0.000 0.450 293 A N 1.485 124.287 122.820 -0.029 0.000 1.933 293 A HA -0.095 4.232 4.320 0.012 0.000 0.218 293 A C 2.427 179.988 177.584 -0.039 0.000 1.175 293 A CA 2.107 54.124 52.037 -0.033 0.000 0.628 293 A CB -0.559 18.414 19.000 -0.045 0.000 0.814 293 A HN 0.271 nan 8.150 nan 0.000 0.444 294 A N -0.386 122.404 122.820 -0.050 0.000 1.902 294 A HA -0.148 4.179 4.320 0.012 0.000 0.217 294 A C 2.140 179.706 177.584 -0.030 0.000 1.181 294 A CA 1.717 53.724 52.037 -0.050 0.000 0.623 294 A CB -0.385 18.579 19.000 -0.059 0.000 0.818 294 A HN 0.479 nan 8.150 nan 0.000 0.443 295 K N -0.598 119.789 120.400 -0.022 0.000 2.097 295 K HA -0.093 4.234 4.320 0.012 0.000 0.205 295 K C 2.295 178.888 176.600 -0.012 0.000 1.050 295 K CA 1.186 57.465 56.287 -0.012 0.000 0.938 295 K CB -0.189 32.307 32.500 -0.007 0.000 0.718 295 K HN 0.430 nan 8.250 nan 0.000 0.442 296 R N 0.436 120.927 120.500 -0.015 0.000 2.081 296 R HA -0.084 4.263 4.340 0.012 0.000 0.235 296 R C 2.363 178.653 176.300 -0.016 0.000 1.131 296 R CA 1.086 57.178 56.100 -0.014 0.000 0.960 296 R CB -0.518 29.773 30.300 -0.014 0.000 0.856 296 R HN -0.013 nan 8.270 nan 0.000 0.436 297 V N 1.376 121.279 119.914 -0.018 0.000 2.287 297 V HA -0.280 3.847 4.120 0.012 0.000 0.248 297 V C 2.359 178.445 176.094 -0.012 0.000 1.053 297 V CA 2.128 64.418 62.300 -0.017 0.000 1.027 297 V CB -0.509 31.302 31.823 -0.019 0.000 0.646 297 V HN 0.407 nan 8.190 nan 0.000 0.447 298 E N 0.397 120.591 120.200 -0.009 0.000 2.077 298 E HA -0.319 4.038 4.350 0.012 0.000 0.193 298 E C 2.180 178.780 176.600 -0.000 0.000 0.989 298 E CA 1.823 58.223 56.400 -0.000 0.000 0.800 298 E CB -0.111 29.589 29.700 -0.000 0.000 0.746 298 E HN 0.576 nan 8.360 nan 0.000 0.452 299 K N 0.665 121.062 120.400 -0.006 0.000 2.026 299 K HA -0.125 4.202 4.320 0.012 0.000 0.208 299 K C 1.915 178.505 176.600 -0.017 0.000 1.048 299 K CA 1.657 57.939 56.287 -0.008 0.000 0.929 299 K CB -0.506 31.989 32.500 -0.008 0.000 0.713 299 K HN 0.160 nan 8.250 nan 0.000 0.439 300 A N 0.522 123.326 122.820 -0.026 0.000 1.908 300 A HA -0.126 4.201 4.320 0.012 0.000 0.218 300 A C 2.349 179.894 177.584 -0.064 0.000 1.181 300 A CA 1.970 53.979 52.037 -0.047 0.000 0.627 300 A CB -0.883 18.087 19.000 -0.051 0.000 0.818 300 A HN 0.177 nan 8.150 nan 0.000 0.445 301 V N 0.480 120.373 119.914 -0.036 0.000 2.343 301 V HA -0.244 3.883 4.120 0.012 0.000 0.247 301 V C 2.206 178.309 176.094 0.015 0.000 1.051 301 V CA 2.308 64.601 62.300 -0.012 0.000 1.036 301 V CB -0.824 31.029 31.823 0.050 0.000 0.654 301 V HN 0.491 nan 8.190 nan 0.000 0.451 302 D N 0.090 120.499 120.400 0.015 0.000 2.097 302 D HA -0.123 4.524 4.640 0.012 0.000 0.195 302 D C 2.186 178.492 176.300 0.009 0.000 0.989 302 D CA 1.152 55.166 54.000 0.024 0.000 0.827 302 D CB -0.325 40.484 40.800 0.016 0.000 0.966 302 D HN 0.313 nan 8.370 nan 0.000 0.456 303 L N 0.342 121.556 121.223 -0.015 0.000 2.013 303 L HA -0.201 4.146 4.340 0.012 0.000 0.212 303 L C 2.522 179.370 176.870 -0.036 0.000 1.073 303 L CA 0.871 55.696 54.840 -0.025 0.000 0.753 303 L CB -0.423 41.613 42.059 -0.038 0.000 0.890 303 L HN -0.016 nan 8.230 nan 0.000 0.432 304 V N -0.226 119.639 119.914 -0.081 0.000 2.358 304 V HA -0.258 3.869 4.120 0.012 0.000 0.246 304 V C 2.348 178.451 176.094 0.015 0.000 1.047 304 V CA 1.437 63.660 62.300 -0.128 0.000 1.035 304 V CB -0.360 31.210 31.823 -0.423 0.000 0.658 304 V HN 0.347 nan 8.190 nan 0.000 0.452 305 L N -0.080 121.201 121.223 0.097 0.000 2.131 305 L HA -0.203 4.144 4.340 0.012 0.000 0.210 305 L C 2.542 179.470 176.870 0.098 0.000 1.092 305 L CA 1.921 56.869 54.840 0.180 0.000 0.759 305 L CB -0.415 41.743 42.059 0.164 0.000 0.903 305 L HN 0.483 nan 8.230 nan 0.000 0.435 306 E N 0.594 120.826 120.200 0.055 0.000 2.014 306 E HA -0.189 4.168 4.350 0.012 0.000 0.190 306 E C 2.319 178.937 176.600 0.030 0.000 0.980 306 E CA 1.010 57.432 56.400 0.036 0.000 0.807 306 E CB 0.145 29.857 29.700 0.021 0.000 0.770 306 E HN 0.457 nan 8.360 nan 0.000 0.451 307 R N 0.186 120.696 120.500 0.018 0.000 2.072 307 R HA 0.233 4.580 4.340 0.012 0.000 0.214 307 R C 1.546 177.855 176.300 0.015 0.000 1.168 307 R CA 0.484 56.591 56.100 0.012 0.000 1.020 307 R CB -1.013 29.287 30.300 0.000 0.000 0.914 307 R HN 0.077 nan 8.270 nan 0.000 0.449 308 G N 2.182 110.982 108.800 -0.001 0.000 2.714 308 G HA2 0.154 4.121 3.960 0.012 0.000 0.278 308 G HA3 0.154 4.121 3.960 0.012 0.000 0.278 308 G C -2.055 172.872 174.900 0.045 0.000 1.288 308 G CA -0.830 44.266 45.100 -0.008 0.000 1.027 308 G HN 0.156 nan 8.290 nan 0.000 0.607 309 P HA 0.194 nan 4.420 nan 0.000 0.273 309 P C -0.096 177.341 177.300 0.228 0.000 1.252 309 P CA 0.118 63.290 63.100 0.119 0.000 0.809 309 P CB 0.390 32.160 31.700 0.116 0.000 1.017 310 R N -0.818 119.794 120.500 0.187 0.000 2.535 310 R HA 0.336 4.683 4.340 0.012 0.000 0.274 310 R C -0.620 175.699 176.300 0.031 0.000 1.090 310 R CA -0.499 55.686 56.100 0.141 0.000 0.930 310 R CB 1.331 31.689 30.300 0.097 0.000 1.223 310 R HN 0.507 nan 8.270 nan 0.000 0.441 311 T N 0.825 115.315 114.554 -0.108 0.000 2.813 311 T HA 0.169 4.526 4.350 0.012 0.000 0.297 311 T C -1.862 172.790 174.700 -0.079 0.000 1.036 311 T CA -1.313 60.714 62.100 -0.122 0.000 1.044 311 T CB 0.845 69.564 68.868 -0.249 0.000 0.993 311 T HN 0.272 nan 8.240 nan 0.000 0.535 312 P HA -0.229 nan 4.420 nan 0.000 0.217 312 P C 1.503 178.778 177.300 -0.042 0.000 1.158 312 P CA 1.649 64.726 63.100 -0.038 0.000 0.887 312 P CB -0.137 31.544 31.700 -0.033 0.000 0.792 313 D N -0.546 119.821 120.400 -0.056 0.000 2.315 313 D HA -0.168 4.479 4.640 0.012 0.000 0.211 313 D C 0.976 177.248 176.300 -0.046 0.000 0.977 313 D CA 1.000 54.971 54.000 -0.047 0.000 0.894 313 D CB -0.640 40.130 40.800 -0.050 0.000 0.910 313 D HN 0.281 nan 8.370 nan 0.000 0.490 314 L N -0.354 120.836 121.223 -0.055 0.000 3.154 314 L HA 0.371 4.718 4.340 0.012 0.000 0.266 314 L C 1.589 178.448 176.870 -0.018 0.000 1.300 314 L CA -0.005 54.812 54.840 -0.038 0.000 1.028 314 L CB 0.627 42.656 42.059 -0.050 0.000 1.412 314 L HN 0.190 nan 8.230 nan 0.000 0.564 315 G N -0.091 108.699 108.800 -0.016 0.000 2.507 315 G HA2 -0.319 3.648 3.960 0.012 0.000 0.240 315 G HA3 -0.319 3.648 3.960 0.012 0.000 0.240 315 G C 0.781 175.679 174.900 -0.003 0.000 1.119 315 G CA 0.098 45.194 45.100 -0.007 0.000 0.664 315 G HN 0.560 nan 8.290 nan 0.000 0.516 316 G N 0.360 109.160 108.800 -0.001 0.000 2.529 316 G HA2 0.441 4.408 3.960 0.012 0.000 0.277 316 G HA3 0.441 4.408 3.960 0.012 0.000 0.277 316 G C 0.470 175.372 174.900 0.002 0.000 1.383 316 G CA 1.118 46.224 45.100 0.009 0.000 1.050 316 G HN 1.150 nan 8.290 nan 0.000 0.526 317 D N -2.690 117.717 120.400 0.011 0.000 2.538 317 D HA 0.396 5.043 4.640 0.012 0.000 0.241 317 D C 0.862 177.172 176.300 0.016 0.000 1.297 317 D CA 0.201 54.205 54.000 0.007 0.000 0.804 317 D CB -0.030 40.775 40.800 0.008 0.000 1.122 317 D HN 0.538 nan 8.370 nan 0.000 0.519 318 A N 0.924 123.763 122.820 0.033 0.000 2.466 318 A HA 0.494 4.821 4.320 0.012 0.000 0.238 318 A C 0.917 178.526 177.584 0.043 0.000 1.074 318 A CA 0.285 52.357 52.037 0.057 0.000 0.774 318 A CB 0.023 19.093 19.000 0.117 0.000 1.015 318 A HN 0.383 nan 8.150 nan 0.000 0.498 319 T N -0.992 113.594 114.554 0.054 0.000 2.902 319 T HA 0.395 4.752 4.350 0.012 0.000 0.280 319 T C 1.233 175.975 174.700 0.070 0.000 0.992 319 T CA 0.153 62.277 62.100 0.040 0.000 1.015 319 T CB 0.787 69.675 68.868 0.033 0.000 1.044 319 T HN 0.546 nan 8.240 nan 0.000 0.520 320 T N 0.509 115.089 114.554 0.044 0.000 2.665 320 T HA -0.167 4.190 4.350 0.012 0.000 0.268 320 T C 1.688 176.454 174.700 0.109 0.000 1.035 320 T CA 1.940 64.079 62.100 0.066 0.000 1.151 320 T CB -0.467 68.419 68.868 0.029 0.000 0.862 320 T HN 0.874 nan 8.240 nan 0.000 0.438 321 E N 0.817 121.059 120.200 0.070 0.000 2.110 321 E HA -0.107 4.250 4.350 0.012 0.000 0.193 321 E C 2.338 178.979 176.600 0.067 0.000 0.988 321 E CA 0.965 57.400 56.400 0.058 0.000 0.804 321 E CB -0.209 29.512 29.700 0.034 0.000 0.745 321 E HN 0.503 nan 8.360 nan 0.000 0.458 322 A N 0.542 123.411 122.820 0.081 0.000 1.873 322 A HA -0.138 4.189 4.320 0.012 0.000 0.215 322 A C 1.990 179.632 177.584 0.097 0.000 1.186 322 A CA 1.120 53.201 52.037 0.074 0.000 0.616 322 A CB -0.908 18.137 19.000 0.075 0.000 0.823 322 A HN 0.484 nan 8.150 nan 0.000 0.442 323 F N 1.550 121.500 119.950 -0.000 0.000 2.095 323 F HA -0.189 4.345 4.527 0.012 0.000 0.298 323 F C 2.534 178.334 175.800 -0.001 0.000 1.104 323 F CA 2.354 60.354 58.000 0.000 0.000 1.232 323 F CB -0.641 38.360 39.000 0.002 0.000 0.987 323 F HN 0.222 nan 8.300 nan 0.000 0.475 324 T N -0.130 114.507 114.554 0.138 0.000 2.720 324 T HA -0.211 4.146 4.350 0.012 0.000 0.268 324 T C 1.875 176.547 174.700 -0.045 0.000 1.037 324 T CA 1.490 63.614 62.100 0.040 0.000 1.144 324 T CB -0.344 68.568 68.868 0.073 0.000 0.864 324 T HN 0.216 nan 8.240 nan 0.000 0.444 325 E N 1.171 121.355 120.200 -0.027 0.000 2.058 325 E HA -0.120 4.237 4.350 0.012 0.000 0.194 325 E C 2.505 179.059 176.600 -0.078 0.000 0.997 325 E CA 1.399 57.776 56.400 -0.038 0.000 0.801 325 E CB -0.485 29.204 29.700 -0.017 0.000 0.746 325 E HN 0.467 nan 8.360 nan 0.000 0.450 326 A N 0.569 123.315 122.820 -0.124 0.000 1.883 326 A HA -0.181 4.146 4.320 0.012 0.000 0.217 326 A C 2.633 180.103 177.584 -0.191 0.000 1.186 326 A CA 1.943 53.881 52.037 -0.164 0.000 0.624 326 A CB -0.859 18.002 19.000 -0.232 0.000 0.822 326 A HN 0.181 nan 8.150 nan 0.000 0.444 327 V N -0.322 119.433 119.914 -0.265 0.000 2.287 327 V HA -0.259 3.868 4.120 0.012 0.000 0.248 327 V C 2.578 178.605 176.094 -0.111 0.000 1.053 327 V CA 2.050 64.223 62.300 -0.212 0.000 1.027 327 V CB -0.960 30.736 31.823 -0.213 0.000 0.646 327 V HN 0.382 nan 8.190 nan 0.000 0.447 328 V N 0.020 119.884 119.914 -0.083 0.000 2.287 328 V HA -0.304 3.823 4.120 0.012 0.000 0.248 328 V C 2.431 178.498 176.094 -0.044 0.000 1.053 328 V CA 2.315 64.587 62.300 -0.047 0.000 1.027 328 V CB -0.749 31.055 31.823 -0.031 0.000 0.646 328 V HN 0.629 nan 8.190 nan 0.000 0.447 329 E N 0.410 120.579 120.200 -0.052 0.000 2.031 329 E HA -0.213 4.144 4.350 0.012 0.000 0.193 329 E C 2.349 178.922 176.600 -0.045 0.000 0.994 329 E CA 1.382 57.756 56.400 -0.043 0.000 0.800 329 E CB -0.423 29.249 29.700 -0.046 0.000 0.752 329 E HN 0.591 nan 8.360 nan 0.000 0.447 330 A N 1.387 124.169 122.820 -0.064 0.000 1.908 330 A HA -0.188 4.139 4.320 0.012 0.000 0.218 330 A C 2.208 179.765 177.584 -0.045 0.000 1.181 330 A CA 1.242 53.243 52.037 -0.059 0.000 0.627 330 A CB -0.605 18.344 19.000 -0.084 0.000 0.818 330 A HN 0.235 nan 8.150 nan 0.000 0.445 331 L N -0.109 121.086 121.223 -0.046 0.000 2.083 331 L HA -0.138 4.209 4.340 0.012 0.000 0.209 331 L C 2.096 178.953 176.870 -0.021 0.000 1.083 331 L CA 2.273 57.094 54.840 -0.031 0.000 0.752 331 L CB -0.492 41.550 42.059 -0.028 0.000 0.899 331 L HN 0.381 nan 8.230 nan 0.000 0.433 332 K N -0.707 119.680 120.400 -0.021 0.000 2.211 332 K HA -0.040 4.287 4.320 0.012 0.000 0.203 332 K C 1.910 178.502 176.600 -0.013 0.000 1.050 332 K CA 1.294 57.572 56.287 -0.014 0.000 0.945 332 K CB -0.255 32.239 32.500 -0.011 0.000 0.732 332 K HN 0.542 nan 8.250 nan 0.000 0.451 333 S N 0.217 115.907 115.700 -0.018 0.000 2.603 333 S HA 0.104 4.581 4.470 0.012 0.000 0.220 333 S C 0.796 175.388 174.600 -0.014 0.000 0.967 333 S CA -0.075 58.116 58.200 -0.016 0.000 0.920 333 S CB -0.204 62.984 63.200 -0.019 0.000 0.773 333 S HN 0.045 nan 8.310 nan 0.000 0.529 334 L N 0.000 121.214 121.223 -0.015 0.000 2.949 334 L HA 0.000 4.347 4.340 0.012 0.000 0.249 334 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 334 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502