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 3pu8_1_B DATA FIRST_RESID 80 DATA SEQUENCE KPVQNGSQLF IKELRSRTFP SAEDVVARVP GSQLTLGYME EHGFTEPILV DATA SEQUENCE PKKDGLGLAV PAPTFYVSDV ENYVGPERSV DVTDVTKQKD CKMKLKEFVD DATA SEQUENCE YYYSTNRKRV LNVTNLEFSD TRMSSFVEPP DIVKKLSWVE NYWPDDALLA DATA SEQUENCE KPKVTKYCLI CVKDSYTDFH IDSGGASAWY HVLKGEKTFY LIRPASANIS DATA SEQUENCE LYERWRSASN HSEMFFADQV DKCYKCIVKQ GQTLFIPSGW IYATLTPVDC DATA SEQUENCE LAFAGHFLHS LSVEMQMRAY EVERRLKLGS LTQFPNFETA CWYMGKHLLE DATA SEQUENCE AFKGSHKSGK QLPPHLVQGA KILNGAFRSW TKKQALAEHE DELPEHFKPS DATA SEQUENCE QLIKDLAKEI RLSEN 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.606 176.600 0.010 0.000 0.988 80 K CA 0.000 56.290 56.287 0.005 0.000 0.838 80 K CB 0.000 32.502 32.500 0.003 0.000 1.064 81 P HA 0.524 nan 4.420 nan 0.000 0.275 81 P C -0.352 176.961 177.300 0.022 0.000 1.227 81 P CA -0.445 62.668 63.100 0.022 0.000 0.781 81 P CB 1.095 32.808 31.700 0.022 0.000 0.906 82 V N 3.186 123.124 119.914 0.039 0.000 2.488 82 V HA 0.094 4.216 4.120 0.003 0.000 0.277 82 V C 0.788 176.899 176.094 0.028 0.000 1.046 82 V CA -0.280 62.047 62.300 0.046 0.000 0.986 82 V CB 0.630 32.503 31.823 0.084 0.000 0.989 82 V HN 0.638 nan 8.190 nan 0.000 0.475 83 Q N 3.788 123.576 119.800 -0.020 0.000 2.259 83 Q HA 0.236 4.578 4.340 0.003 0.000 0.249 83 Q C -0.279 175.564 176.000 -0.262 0.000 0.914 83 Q CA -0.849 54.897 55.803 -0.094 0.000 0.904 83 Q CB 0.812 29.498 28.738 -0.087 0.000 1.213 83 Q HN 0.747 nan 8.270 nan 0.000 0.428 84 N N 1.761 120.215 118.700 -0.409 0.000 2.411 84 N HA 0.088 4.830 4.740 0.003 0.000 0.261 84 N C 0.698 175.804 175.510 -0.672 0.000 1.248 84 N CA 1.298 53.754 53.050 -0.991 0.000 0.885 84 N CB 0.813 39.039 38.487 -0.436 0.000 1.062 84 N HN 0.938 nan 8.380 nan 0.000 0.471 85 G N 0.480 108.747 108.800 -0.889 0.000 2.254 85 G HA2 -0.313 3.649 3.960 0.003 0.000 0.225 85 G HA3 -0.313 3.649 3.960 0.003 0.000 0.225 85 G C 0.329 175.217 174.900 -0.019 0.000 1.003 85 G CA 0.347 45.343 45.100 -0.174 0.000 0.622 85 G HN 0.901 nan 8.290 nan 0.000 0.507 86 S N 0.235 115.904 115.700 -0.052 0.000 2.580 86 S HA 0.318 4.790 4.470 0.003 0.000 0.266 86 S C 1.317 175.969 174.600 0.086 0.000 1.354 86 S CA 1.010 59.226 58.200 0.027 0.000 1.008 86 S CB 1.341 64.550 63.200 0.016 0.000 0.898 86 S HN 0.626 nan 8.310 nan 0.000 0.555 87 Q N 0.589 120.424 119.800 0.059 0.000 2.112 87 Q HA -0.174 4.168 4.340 0.003 0.000 0.206 87 Q C 2.478 178.503 176.000 0.043 0.000 0.987 87 Q CA 2.232 58.065 55.803 0.051 0.000 0.858 87 Q CB -0.865 27.893 28.738 0.033 0.000 0.905 87 Q HN 0.897 nan 8.270 nan 0.000 0.420 88 L N -0.332 120.917 121.223 0.043 0.000 2.056 88 L HA -0.109 4.234 4.340 0.003 0.000 0.207 88 L C 2.323 179.201 176.870 0.013 0.000 1.078 88 L CA 2.086 56.938 54.840 0.021 0.000 0.749 88 L CB -1.858 40.213 42.059 0.021 0.000 0.901 88 L HN 0.498 nan 8.230 nan 0.000 0.433 89 F N 0.374 120.256 119.950 -0.114 0.000 2.065 89 F HA -0.242 4.287 4.527 0.004 0.000 0.298 89 F C 2.313 177.985 175.800 -0.214 0.000 1.112 89 F CA 2.303 60.191 58.000 -0.186 0.000 1.212 89 F CB -0.097 38.777 39.000 -0.210 0.000 0.975 89 F HN 0.185 nan 8.300 nan 0.000 0.476 90 I N 0.838 121.379 120.570 -0.047 0.000 2.208 90 I HA -0.299 3.873 4.170 0.003 0.000 0.245 90 I C 2.418 178.437 176.117 -0.162 0.000 1.097 90 I CA 1.621 62.844 61.300 -0.127 0.000 1.363 90 I CB -1.566 36.456 38.000 0.037 0.000 1.051 90 I HN 0.298 nan 8.210 nan 0.000 0.413 91 K N 1.302 121.637 120.400 -0.108 0.000 2.026 91 K HA -0.215 4.107 4.320 0.003 0.000 0.208 91 K C 2.271 178.783 176.600 -0.147 0.000 1.048 91 K CA 2.137 58.369 56.287 -0.092 0.000 0.929 91 K CB -0.001 32.465 32.500 -0.055 0.000 0.713 91 K HN 0.349 nan 8.250 nan 0.000 0.439 92 E N 1.530 121.603 120.200 -0.213 0.000 2.058 92 E HA -0.217 4.135 4.350 0.003 0.000 0.194 92 E C 1.852 178.252 176.600 -0.333 0.000 0.997 92 E CA 1.574 57.817 56.400 -0.262 0.000 0.801 92 E CB -1.041 28.477 29.700 -0.304 0.000 0.746 92 E HN 0.323 nan 8.360 nan 0.000 0.450 93 L N 0.792 121.703 121.223 -0.519 0.000 2.042 93 L HA -0.106 4.236 4.340 0.003 0.000 0.210 93 L C 2.440 179.238 176.870 -0.120 0.000 1.076 93 L CA 2.315 56.864 54.840 -0.484 0.000 0.749 93 L CB -0.510 41.085 42.059 -0.773 0.000 0.893 93 L HN 0.298 nan 8.230 nan 0.000 0.432 94 R N -0.865 119.585 120.500 -0.084 0.000 2.152 94 R HA -0.106 4.236 4.340 0.003 0.000 0.232 94 R C 2.362 178.682 176.300 0.034 0.000 1.117 94 R CA 1.296 57.414 56.100 0.029 0.000 0.981 94 R CB -0.379 29.929 30.300 0.013 0.000 0.870 94 R HN 0.660 nan 8.270 nan 0.000 0.451 95 S N -0.028 115.653 115.700 -0.032 0.000 2.486 95 S HA 0.078 4.550 4.470 0.003 0.000 0.220 95 S C 0.842 175.410 174.600 -0.055 0.000 1.011 95 S CA -0.329 57.849 58.200 -0.036 0.000 0.921 95 S CB 0.282 63.444 63.200 -0.064 0.000 0.785 95 S HN 0.002 nan 8.310 nan 0.000 0.517 96 R N 2.351 122.795 120.500 -0.093 0.000 2.623 96 R HA 0.250 4.592 4.340 0.003 0.000 0.271 96 R C -0.339 175.837 176.300 -0.207 0.000 1.043 96 R CA 0.404 56.369 56.100 -0.224 0.000 1.083 96 R CB 0.072 30.145 30.300 -0.379 0.000 0.974 96 R HN 0.288 nan 8.270 nan 0.000 0.436 97 T N 3.800 118.178 114.554 -0.294 0.000 2.875 97 T HA 0.548 4.900 4.350 0.003 0.000 0.284 97 T C -0.361 174.118 174.700 -0.368 0.000 0.995 97 T CA -0.117 61.888 62.100 -0.158 0.000 1.060 97 T CB 0.499 69.323 68.868 -0.073 0.000 0.967 97 T HN 0.246 nan 8.240 nan 0.000 0.476 98 F N 2.249 122.273 119.950 0.125 0.000 2.588 98 F HA 0.468 4.997 4.527 0.005 0.000 0.314 98 F C -1.953 173.922 175.800 0.124 0.000 1.069 98 F CA -2.433 55.651 58.000 0.139 0.000 0.931 98 F CB 1.194 40.341 39.000 0.244 0.000 1.260 98 F HN 0.336 nan 8.300 nan 0.000 0.465 99 P HA 0.013 nan 4.420 nan 0.000 0.266 99 P C -0.350 177.162 177.300 0.353 0.000 1.195 99 P CA -0.014 63.242 63.100 0.259 0.000 0.768 99 P CB 1.080 32.899 31.700 0.198 0.000 0.838 100 S N 1.678 117.546 115.700 0.280 0.000 2.576 100 S HA 0.299 4.771 4.470 0.003 0.000 0.276 100 S C 1.487 176.231 174.600 0.240 0.000 1.339 100 S CA -0.055 58.282 58.200 0.229 0.000 1.039 100 S CB 0.172 63.459 63.200 0.144 0.000 0.902 100 S HN 0.496 nan 8.310 nan 0.000 0.516 101 A N 3.129 126.043 122.820 0.157 0.000 2.248 101 A HA 0.050 4.372 4.320 0.003 0.000 0.210 101 A C 1.743 179.302 177.584 -0.043 0.000 1.174 101 A CA 1.351 53.414 52.037 0.042 0.000 0.750 101 A CB -0.767 18.240 19.000 0.012 0.000 0.780 101 A HN 0.993 nan 8.150 nan 0.000 0.478 102 E N 1.797 122.005 120.200 0.013 0.000 2.070 102 E HA -0.236 4.116 4.350 0.003 0.000 0.197 102 E C 1.266 177.852 176.600 -0.025 0.000 1.004 102 E CA 1.880 58.281 56.400 0.002 0.000 0.805 102 E CB -0.164 29.557 29.700 0.035 0.000 0.744 102 E HN 0.775 nan 8.360 nan 0.000 0.451 103 D N -0.982 119.399 120.400 -0.032 0.000 2.349 103 D HA -0.054 4.588 4.640 0.003 0.000 0.224 103 D C 1.293 177.526 176.300 -0.111 0.000 1.029 103 D CA 0.387 54.363 54.000 -0.040 0.000 0.879 103 D CB 0.655 41.464 40.800 0.014 0.000 0.906 103 D HN 0.231 nan 8.370 nan 0.000 0.528 104 V N -0.154 119.641 119.914 -0.199 0.000 3.159 104 V HA 0.035 4.157 4.120 0.003 0.000 0.234 104 V C 0.727 176.719 176.094 -0.171 0.000 1.313 104 V CA -0.009 62.141 62.300 -0.250 0.000 1.271 104 V CB 1.259 32.728 31.823 -0.591 0.000 1.053 104 V HN -0.046 nan 8.190 nan 0.000 0.476 105 V N 2.404 122.219 119.914 -0.166 0.000 2.385 105 V HA 0.703 4.826 4.120 0.003 0.000 0.269 105 V C 0.452 176.501 176.094 -0.076 0.000 1.043 105 V CA -0.534 61.682 62.300 -0.139 0.000 0.906 105 V CB 0.741 32.475 31.823 -0.149 0.000 0.995 105 V HN 0.371 nan 8.190 nan 0.000 0.467 106 A N 6.123 128.913 122.820 -0.050 0.000 2.440 106 A HA 0.504 4.826 4.320 0.003 0.000 0.251 106 A C 0.410 177.969 177.584 -0.043 0.000 1.089 106 A CA -0.297 51.725 52.037 -0.025 0.000 0.779 106 A CB 0.140 19.146 19.000 0.010 0.000 1.022 106 A HN 0.839 nan 8.150 nan 0.000 0.492 107 R N 1.244 121.720 120.500 -0.039 0.000 2.254 107 R HA 0.527 4.869 4.340 0.003 0.000 0.318 107 R C -1.236 175.018 176.300 -0.076 0.000 1.031 107 R CA -0.162 55.909 56.100 -0.048 0.000 0.905 107 R CB 1.274 31.554 30.300 -0.033 0.000 1.050 107 R HN 0.476 nan 8.270 nan 0.000 0.456 108 V N 5.475 125.321 119.914 -0.113 0.000 2.760 108 V HA 0.366 4.488 4.120 0.003 0.000 0.309 108 V C -2.232 173.762 176.094 -0.167 0.000 1.077 108 V CA -2.032 60.152 62.300 -0.193 0.000 0.910 108 V CB 2.336 33.935 31.823 -0.374 0.000 1.008 108 V HN 0.731 nan 8.190 nan 0.000 0.424 109 P HA 0.166 nan 4.420 nan 0.000 0.275 109 P C 0.996 178.198 177.300 -0.164 0.000 1.227 109 P CA 0.106 63.130 63.100 -0.126 0.000 0.781 109 P CB 1.246 32.884 31.700 -0.104 0.000 0.906 110 G N 2.566 111.294 108.800 -0.120 0.000 2.469 110 G HA2 -0.304 3.658 3.960 0.003 0.000 0.220 110 G HA3 -0.304 3.658 3.960 0.003 0.000 0.220 110 G C 1.497 176.294 174.900 -0.172 0.000 1.136 110 G CA 1.188 46.207 45.100 -0.135 0.000 0.759 110 G HN 0.612 nan 8.290 nan 0.000 0.562 111 S N -0.294 115.320 115.700 -0.142 0.000 2.481 111 S HA -0.008 4.464 4.470 0.003 0.000 0.231 111 S C 1.973 176.476 174.600 -0.160 0.000 0.996 111 S CA 1.069 59.189 58.200 -0.134 0.000 0.942 111 S CB -0.025 63.116 63.200 -0.098 0.000 0.768 111 S HN 0.396 nan 8.310 nan 0.000 0.520 112 Q N 0.650 120.322 119.800 -0.212 0.000 2.398 112 Q HA 0.308 4.651 4.340 0.003 0.000 0.204 112 Q C 0.633 176.395 176.000 -0.396 0.000 0.932 112 Q CA 0.141 55.791 55.803 -0.254 0.000 0.916 112 Q CB -0.212 28.363 28.738 -0.271 0.000 1.024 112 Q HN 0.543 nan 8.270 nan 0.000 0.504 113 L N 3.611 124.558 121.223 -0.460 0.000 2.400 113 L HA 0.038 4.380 4.340 0.003 0.000 0.262 113 L C 0.507 177.178 176.870 -0.330 0.000 1.309 113 L CA 0.036 54.552 54.840 -0.539 0.000 1.186 113 L CB -0.730 40.975 42.059 -0.589 0.000 1.375 113 L HN 0.114 nan 8.230 nan 0.000 0.433 114 T N -2.508 111.929 114.554 -0.195 0.000 2.937 114 T HA 0.250 4.602 4.350 0.003 0.000 0.283 114 T C 0.939 175.601 174.700 -0.062 0.000 1.012 114 T CA -0.928 61.107 62.100 -0.109 0.000 0.997 114 T CB 1.959 70.798 68.868 -0.048 0.000 1.136 114 T HN 0.119 nan 8.240 nan 0.000 0.551 115 L N 1.413 122.604 121.223 -0.054 0.000 2.131 115 L HA 0.179 4.521 4.340 0.003 0.000 0.210 115 L C 2.538 179.416 176.870 0.013 0.000 1.092 115 L CA 2.247 57.071 54.840 -0.026 0.000 0.759 115 L CB -1.457 40.594 42.059 -0.013 0.000 0.903 115 L HN 1.023 nan 8.230 nan 0.000 0.435 116 G N -1.948 106.868 108.800 0.026 0.000 2.433 116 G HA2 -0.376 3.586 3.960 0.003 0.000 0.216 116 G HA3 -0.376 3.586 3.960 0.003 0.000 0.216 116 G C 1.639 176.583 174.900 0.073 0.000 1.186 116 G CA 0.887 46.013 45.100 0.043 0.000 0.779 116 G HN 0.465 nan 8.290 nan 0.000 0.543 117 Y N 0.755 121.038 120.300 -0.030 0.000 2.114 117 Y HA -0.225 4.327 4.550 0.003 0.000 0.282 117 Y C 2.894 178.802 175.900 0.012 0.000 1.165 117 Y CA 2.127 60.222 58.100 -0.008 0.000 1.148 117 Y CB -0.027 38.350 38.460 -0.138 0.000 0.972 117 Y HN 0.076 nan 8.280 nan 0.000 0.504 118 M N 0.266 119.919 119.600 0.088 0.000 2.117 118 M HA -0.215 4.267 4.480 0.003 0.000 0.262 118 M C 1.972 178.261 176.300 -0.018 0.000 1.065 118 M CA 1.748 57.043 55.300 -0.009 0.000 1.114 118 M CB -1.198 31.354 32.600 -0.080 0.000 1.361 118 M HN 0.406 nan 8.290 nan 0.000 0.408 119 E N 0.109 120.299 120.200 -0.017 0.000 2.072 119 E HA -0.153 4.199 4.350 0.003 0.000 0.191 119 E C 2.259 178.817 176.600 -0.070 0.000 0.985 119 E CA 1.527 57.900 56.400 -0.044 0.000 0.801 119 E CB -0.184 29.505 29.700 -0.019 0.000 0.750 119 E HN 0.706 nan 8.360 nan 0.000 0.452 120 E N 1.065 121.222 120.200 -0.072 0.000 2.072 120 E HA -0.198 4.154 4.350 0.003 0.000 0.191 120 E C 1.574 178.015 176.600 -0.265 0.000 0.985 120 E CA 1.779 58.085 56.400 -0.156 0.000 0.801 120 E CB -0.791 28.810 29.700 -0.164 0.000 0.750 120 E HN 0.419 nan 8.360 nan 0.000 0.452 121 H N -2.037 116.856 119.070 -0.296 0.000 2.547 121 H HA 0.421 4.979 4.556 0.004 0.000 0.272 121 H C 1.831 177.102 175.328 -0.095 0.000 0.971 121 H CA 0.668 56.569 56.048 -0.246 0.000 1.245 121 H CB 1.110 30.616 29.762 -0.428 0.000 1.440 121 H HN 0.592 nan 8.280 nan 0.000 0.540 122 G N 0.494 109.322 108.800 0.048 0.000 2.148 122 G HA2 -0.345 3.617 3.960 0.003 0.000 0.254 122 G HA3 -0.345 3.617 3.960 0.003 0.000 0.254 122 G C 0.260 175.294 174.900 0.222 0.000 0.981 122 G CA 0.087 45.238 45.100 0.085 0.000 0.670 122 G HN 0.436 nan 8.290 nan 0.000 0.528 123 F N 0.326 120.286 119.950 0.017 0.000 2.943 123 F HA -0.260 4.268 4.527 0.002 0.000 0.258 123 F C 1.521 177.375 175.800 0.091 0.000 0.995 123 F CA 2.063 60.077 58.000 0.024 0.000 0.896 123 F CB -1.650 37.324 39.000 -0.044 0.000 0.821 123 F HN 0.888 nan 8.300 nan 0.000 0.828 124 T N -2.680 111.996 114.554 0.202 0.000 3.040 124 T HA 0.319 4.671 4.350 0.003 0.000 0.250 124 T C 0.462 175.313 174.700 0.251 0.000 1.058 124 T CA 0.436 62.645 62.100 0.181 0.000 0.988 124 T CB 0.576 69.549 68.868 0.175 0.000 0.993 124 T HN 0.517 nan 8.240 nan 0.000 0.519 125 E N 1.507 121.775 120.200 0.114 0.000 2.343 125 E HA 0.454 4.806 4.350 0.003 0.000 0.270 125 E C -3.018 173.436 176.600 -0.245 0.000 0.895 125 E CA -2.868 53.479 56.400 -0.088 0.000 0.767 125 E CB 2.169 31.884 29.700 0.025 0.000 1.248 125 E HN 0.055 nan 8.360 nan 0.000 0.440 126 P HA 0.120 nan 4.420 nan 0.000 0.270 126 P C -0.740 176.498 177.300 -0.104 0.000 1.223 126 P CA 0.208 63.094 63.100 -0.357 0.000 0.785 126 P CB 0.553 31.915 31.700 -0.564 0.000 0.923 127 I N 0.978 121.565 120.570 0.029 0.000 2.533 127 I HA 0.333 4.505 4.170 0.003 0.000 0.290 127 I C -0.743 175.423 176.117 0.081 0.000 1.056 127 I CA -0.946 60.375 61.300 0.036 0.000 1.057 127 I CB 1.939 39.936 38.000 -0.005 0.000 1.240 127 I HN 0.128 nan 8.210 nan 0.000 0.423 128 L N 7.913 129.141 121.223 0.008 0.000 2.296 128 L HA 0.598 4.940 4.340 0.003 0.000 0.286 128 L C -0.938 175.951 176.870 0.030 0.000 1.023 128 L CA -0.340 54.507 54.840 0.011 0.000 0.812 128 L CB 1.638 43.670 42.059 -0.045 0.000 1.223 128 L HN 0.333 nan 8.230 nan 0.000 0.421 129 V N 8.258 128.226 119.914 0.089 0.000 2.293 129 V HA 0.336 4.458 4.120 0.003 0.000 0.275 129 V C -1.711 174.410 176.094 0.046 0.000 1.021 129 V CA -0.996 61.343 62.300 0.066 0.000 0.815 129 V CB 1.036 32.949 31.823 0.150 0.000 1.025 129 V HN 0.737 nan 8.190 nan 0.000 0.448 130 P HA -0.051 nan 4.420 nan 0.000 0.217 130 P C 0.059 177.373 177.300 0.023 0.000 1.150 130 P CA 1.217 64.323 63.100 0.009 0.000 0.832 130 P CB 0.286 31.985 31.700 -0.003 0.000 0.787 131 K N -1.027 119.388 120.400 0.025 0.000 2.375 131 K HA 0.235 4.557 4.320 0.003 0.000 0.249 131 K C 0.822 177.448 176.600 0.044 0.000 0.942 131 K CA -0.774 55.535 56.287 0.036 0.000 0.806 131 K CB 1.813 34.321 32.500 0.013 0.000 1.227 131 K HN -0.194 nan 8.250 nan 0.000 0.430 132 K N 0.448 120.887 120.400 0.064 0.000 2.366 132 K HA -0.018 4.304 4.320 0.003 0.000 0.198 132 K C -0.612 175.977 176.600 -0.018 0.000 1.044 132 K CA 0.602 56.914 56.287 0.041 0.000 0.973 132 K CB 0.063 32.585 32.500 0.037 0.000 0.767 132 K HN 0.481 nan 8.250 nan 0.000 0.475 133 D N 1.611 121.999 120.400 -0.020 0.000 2.586 133 D HA 0.033 4.675 4.640 0.003 0.000 0.234 133 D C 1.114 177.380 176.300 -0.058 0.000 1.132 133 D CA 1.698 55.673 54.000 -0.041 0.000 0.860 133 D CB 0.682 41.462 40.800 -0.033 0.000 1.159 133 D HN 0.495 nan 8.370 nan 0.000 0.490 134 G N 1.645 110.401 108.800 -0.073 0.000 2.213 134 G HA2 -0.301 3.661 3.960 0.003 0.000 0.236 134 G HA3 -0.301 3.661 3.960 0.003 0.000 0.236 134 G C 1.047 175.880 174.900 -0.111 0.000 0.991 134 G CA 0.150 45.196 45.100 -0.090 0.000 0.629 134 G HN 0.495 nan 8.290 nan 0.000 0.517 135 L N 0.761 121.920 121.223 -0.107 0.000 2.313 135 L HA 0.336 4.678 4.340 0.003 0.000 0.214 135 L C 2.353 179.126 176.870 -0.162 0.000 1.119 135 L CA 1.115 55.879 54.840 -0.126 0.000 0.809 135 L CB -0.333 41.676 42.059 -0.082 0.000 0.933 135 L HN 1.127 nan 8.230 nan 0.000 0.449 136 G N 1.056 109.765 108.800 -0.153 0.000 2.160 136 G HA2 -0.303 3.659 3.960 0.003 0.000 0.251 136 G HA3 -0.303 3.659 3.960 0.003 0.000 0.251 136 G C -0.034 174.737 174.900 -0.215 0.000 1.008 136 G CA 0.246 45.245 45.100 -0.168 0.000 0.724 136 G HN 0.207 nan 8.290 nan 0.000 0.514 137 L N 1.070 122.155 121.223 -0.231 0.000 2.313 137 L HA 0.743 5.085 4.340 0.003 0.000 0.282 137 L C 0.557 177.264 176.870 -0.272 0.000 1.092 137 L CA -0.010 54.644 54.840 -0.311 0.000 0.831 137 L CB 0.786 42.644 42.059 -0.336 0.000 1.159 137 L HN 0.740 nan 8.230 nan 0.000 0.442 138 A N 6.173 128.827 122.820 -0.277 0.000 2.260 138 A HA 0.725 5.047 4.320 0.003 0.000 0.314 138 A C -0.758 176.662 177.584 -0.274 0.000 1.257 138 A CA -0.074 51.824 52.037 -0.232 0.000 0.871 138 A CB 0.629 19.519 19.000 -0.183 0.000 1.166 138 A HN 1.089 nan 8.150 nan 0.000 0.522 139 V N 0.158 119.910 119.914 -0.271 0.000 3.147 139 V HA 0.751 4.873 4.120 0.003 0.000 0.306 139 V C -3.035 172.885 176.094 -0.291 0.000 1.209 139 V CA -2.291 59.816 62.300 -0.322 0.000 1.023 139 V CB 1.119 32.780 31.823 -0.270 0.000 1.059 139 V HN 0.652 nan 8.190 nan 0.000 0.435 140 P HA 0.453 nan 4.420 nan 0.000 0.271 140 P C -0.067 177.112 177.300 -0.201 0.000 1.233 140 P CA 0.198 63.021 63.100 -0.462 0.000 0.789 140 P CB 0.286 31.405 31.700 -0.969 0.000 0.951 141 A N 2.388 125.121 122.820 -0.145 0.000 2.346 141 A HA 0.276 4.598 4.320 0.003 0.000 0.252 141 A C -1.362 176.217 177.584 -0.007 0.000 1.089 141 A CA -0.807 51.198 52.037 -0.054 0.000 0.797 141 A CB -1.094 17.875 19.000 -0.052 0.000 1.047 141 A HN 0.412 nan 8.150 nan 0.000 0.494 142 P HA -0.107 nan 4.420 nan 0.000 0.221 142 P C 1.048 178.293 177.300 -0.092 0.000 1.145 142 P CA 1.813 64.924 63.100 0.018 0.000 0.795 142 P CB -0.181 31.544 31.700 0.042 0.000 0.775 143 T N -4.426 110.047 114.554 -0.135 0.000 3.439 143 T HA 0.044 4.396 4.350 0.003 0.000 0.251 143 T C 0.076 174.355 174.700 -0.701 0.000 1.108 143 T CA -0.238 61.657 62.100 -0.343 0.000 0.982 143 T CB -1.227 67.589 68.868 -0.087 0.000 1.024 143 T HN -0.089 nan 8.240 nan 0.000 0.573 144 F N 2.522 122.079 119.950 -0.656 0.000 2.415 144 F HA 0.580 5.108 4.527 0.000 0.000 0.348 144 F C -0.806 174.696 175.800 -0.497 0.000 1.119 144 F CA -1.810 55.900 58.000 -0.484 0.000 1.069 144 F CB 0.718 39.593 39.000 -0.209 0.000 1.124 144 F HN 0.040 nan 8.300 nan 0.000 0.472 145 Y N 3.615 123.713 120.300 -0.337 0.000 2.650 145 Y HA 0.381 4.932 4.550 0.003 0.000 0.331 145 Y C 0.886 176.661 175.900 -0.208 0.000 1.082 145 Y CA -1.068 56.949 58.100 -0.138 0.000 1.171 145 Y CB 0.432 38.890 38.460 -0.004 0.000 1.326 145 Y HN 0.274 nan 8.280 nan 0.000 0.513 146 V N 0.267 120.240 119.914 0.098 0.000 2.469 146 V HA -0.275 3.847 4.120 0.003 0.000 0.251 146 V C 1.989 178.133 176.094 0.083 0.000 1.064 146 V CA 2.506 64.770 62.300 -0.060 0.000 1.066 146 V CB -0.958 30.560 31.823 -0.508 0.000 0.667 146 V HN 0.941 nan 8.190 nan 0.000 0.461 147 S N -0.466 115.378 115.700 0.240 0.000 2.399 147 S HA -0.238 4.234 4.470 0.003 0.000 0.231 147 S C 1.656 176.245 174.600 -0.018 0.000 1.022 147 S CA 1.534 59.803 58.200 0.114 0.000 0.983 147 S CB -0.479 62.708 63.200 -0.021 0.000 0.803 147 S HN 0.635 nan 8.310 nan 0.000 0.480 148 D N 1.515 121.831 120.400 -0.139 0.000 2.144 148 D HA -0.030 4.612 4.640 0.003 0.000 0.200 148 D C 2.164 178.415 176.300 -0.082 0.000 0.978 148 D CA 1.151 54.980 54.000 -0.285 0.000 0.833 148 D CB -0.325 39.897 40.800 -0.963 0.000 0.961 148 D HN 0.340 nan 8.370 nan 0.000 0.470 149 V N 1.535 121.398 119.914 -0.085 0.000 2.332 149 V HA -0.249 3.873 4.120 0.003 0.000 0.248 149 V C 2.519 178.700 176.094 0.145 0.000 1.055 149 V CA 1.787 64.183 62.300 0.160 0.000 1.038 149 V CB -0.531 31.367 31.823 0.126 0.000 0.651 149 V HN 0.225 nan 8.190 nan 0.000 0.450 150 E N 0.319 120.570 120.200 0.086 0.000 2.070 150 E HA -0.284 4.068 4.350 0.003 0.000 0.197 150 E C 2.095 178.721 176.600 0.043 0.000 1.004 150 E CA 1.745 58.193 56.400 0.079 0.000 0.805 150 E CB -0.084 29.661 29.700 0.075 0.000 0.744 150 E HN 0.619 nan 8.360 nan 0.000 0.451 151 N N -0.298 118.389 118.700 -0.021 0.000 2.058 151 N HA -0.165 4.577 4.740 0.003 0.000 0.191 151 N C 1.668 177.097 175.510 -0.134 0.000 1.037 151 N CA 1.371 54.333 53.050 -0.147 0.000 0.848 151 N CB -0.609 37.675 38.487 -0.337 0.000 1.021 151 N HN 0.310 nan 8.380 nan 0.000 0.422 152 Y N 0.289 120.670 120.300 0.136 0.000 2.395 152 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 152 Y C 2.300 178.268 175.900 0.113 0.000 1.123 152 Y CA 0.276 58.474 58.100 0.163 0.000 1.227 152 Y CB -0.196 38.450 38.460 0.309 0.000 1.012 152 Y HN -0.155 nan 8.280 nan 0.000 0.552 153 V N -1.253 118.801 119.914 0.234 0.000 2.446 153 V HA 0.248 4.371 4.120 0.003 0.000 0.244 153 V C 0.869 177.034 176.094 0.118 0.000 1.039 153 V CA 1.215 63.617 62.300 0.171 0.000 1.045 153 V CB -0.618 31.299 31.823 0.156 0.000 0.681 153 V HN 0.473 nan 8.190 nan 0.000 0.459 154 G N 0.640 109.495 108.800 0.092 0.000 3.326 154 G HA2 -0.035 3.927 3.960 0.003 0.000 0.681 154 G HA3 -0.035 3.927 3.960 0.003 0.000 0.681 154 G C -1.858 173.080 174.900 0.063 0.000 1.255 154 G CA -0.132 45.005 45.100 0.063 0.000 0.976 154 G HN 0.115 nan 8.290 nan 0.000 0.563 155 P HA -0.060 nan 4.420 nan 0.000 0.222 155 P C 1.054 178.390 177.300 0.060 0.000 1.147 155 P CA 1.223 64.357 63.100 0.058 0.000 0.790 155 P CB 0.389 32.113 31.700 0.040 0.000 0.780 156 E N -0.503 119.727 120.200 0.050 0.000 2.400 156 E HA -0.008 4.344 4.350 0.003 0.000 0.195 156 E C 0.989 177.618 176.600 0.048 0.000 1.012 156 E CA -0.068 56.359 56.400 0.045 0.000 0.875 156 E CB -0.441 29.280 29.700 0.035 0.000 0.859 156 E HN 0.175 nan 8.360 nan 0.000 0.498 157 R N 2.170 122.702 120.500 0.054 0.000 2.485 157 R HA -0.038 4.304 4.340 0.003 0.000 0.304 157 R C 0.034 176.365 176.300 0.053 0.000 0.934 157 R CA 0.182 56.315 56.100 0.055 0.000 1.102 157 R CB 0.102 30.442 30.300 0.068 0.000 0.906 157 R HN -0.185 nan 8.270 nan 0.000 0.407 158 S N 3.603 119.327 115.700 0.042 0.000 2.564 158 S HA 0.431 4.903 4.470 0.003 0.000 0.278 158 S C -0.310 174.308 174.600 0.029 0.000 1.333 158 S CA -0.142 58.079 58.200 0.035 0.000 1.048 158 S CB 0.322 63.538 63.200 0.027 0.000 0.900 158 S HN 0.600 nan 8.310 nan 0.000 0.505 159 V N 1.900 121.825 119.914 0.018 0.000 3.007 159 V HA 0.616 4.738 4.120 0.003 0.000 0.311 159 V C -0.978 175.098 176.094 -0.032 0.000 1.120 159 V CA -1.202 61.092 62.300 -0.008 0.000 0.980 159 V CB 1.957 33.758 31.823 -0.037 0.000 1.033 159 V HN 0.728 nan 8.190 nan 0.000 0.429 160 D N 2.137 122.512 120.400 -0.042 0.000 2.312 160 D HA 0.527 5.169 4.640 0.003 0.000 0.252 160 D C -0.475 175.760 176.300 -0.108 0.000 1.150 160 D CA 0.229 54.197 54.000 -0.054 0.000 0.870 160 D CB 1.973 42.751 40.800 -0.037 0.000 1.153 160 D HN 0.504 nan 8.370 nan 0.000 0.457 161 V N 2.479 122.335 119.914 -0.097 0.000 2.540 161 V HA 0.270 4.392 4.120 0.003 0.000 0.302 161 V C 0.284 176.332 176.094 -0.077 0.000 1.035 161 V CA -0.635 61.587 62.300 -0.130 0.000 0.873 161 V CB 2.224 33.994 31.823 -0.088 0.000 0.992 161 V HN 0.466 nan 8.190 nan 0.000 0.428 162 T N 3.270 117.781 114.554 -0.071 0.000 2.743 162 T HA 0.191 4.544 4.350 0.003 0.000 0.292 162 T C -0.274 174.418 174.700 -0.013 0.000 0.972 162 T CA -0.189 61.887 62.100 -0.039 0.000 0.967 162 T CB 0.614 69.459 68.868 -0.039 0.000 0.926 162 T HN 0.699 nan 8.240 nan 0.000 0.459 163 D N 3.862 124.253 120.400 -0.015 0.000 2.374 163 D HA 0.090 4.732 4.640 0.003 0.000 0.240 163 D C 1.234 177.544 176.300 0.016 0.000 1.229 163 D CA -0.274 53.723 54.000 -0.006 0.000 0.895 163 D CB 0.888 41.679 40.800 -0.016 0.000 1.046 163 D HN 0.200 nan 8.370 nan 0.000 0.498 164 V N 3.610 123.551 119.914 0.045 0.000 2.407 164 V HA -0.265 3.857 4.120 0.003 0.000 0.248 164 V C 2.589 178.716 176.094 0.055 0.000 1.055 164 V CA 2.383 64.727 62.300 0.073 0.000 1.049 164 V CB -0.835 31.061 31.823 0.121 0.000 0.662 164 V HN 0.713 nan 8.190 nan 0.000 0.455 165 T N -1.562 113.017 114.554 0.041 0.000 2.812 165 T HA -0.174 4.178 4.350 0.003 0.000 0.264 165 T C 1.825 176.522 174.700 -0.005 0.000 1.042 165 T CA 1.160 63.272 62.100 0.020 0.000 1.140 165 T CB -0.278 68.605 68.868 0.026 0.000 0.870 165 T HN 0.307 nan 8.240 nan 0.000 0.445 166 K N 0.655 121.052 120.400 -0.006 0.000 2.288 166 K HA 0.140 4.462 4.320 0.003 0.000 0.201 166 K C 0.854 177.437 176.600 -0.029 0.000 1.048 166 K CA 0.331 56.606 56.287 -0.020 0.000 0.956 166 K CB -0.193 32.297 32.500 -0.018 0.000 0.746 166 K HN 0.182 nan 8.250 nan 0.000 0.461 167 Q N -1.724 118.066 119.800 -0.016 0.000 2.475 167 Q HA -0.206 4.136 4.340 0.003 0.000 0.280 167 Q C -0.621 175.365 176.000 -0.023 0.000 1.234 167 Q CA 1.714 57.509 55.803 -0.014 0.000 0.873 167 Q CB -2.530 26.190 28.738 -0.030 0.000 1.256 167 Q HN 0.453 nan 8.270 nan 0.000 0.475 168 K N 0.272 120.659 120.400 -0.022 0.000 2.328 168 K HA 0.635 4.957 4.320 0.003 0.000 0.246 168 K C -0.478 176.107 176.600 -0.026 0.000 0.955 168 K CA -0.576 55.696 56.287 -0.026 0.000 0.817 168 K CB 1.306 33.790 32.500 -0.026 0.000 1.208 168 K HN 0.029 nan 8.250 nan 0.000 0.432 169 D N 0.094 120.476 120.400 -0.029 0.000 2.228 169 D HA 0.683 5.325 4.640 0.003 0.000 0.247 169 D C 0.100 176.384 176.300 -0.027 0.000 0.995 169 D CA -0.162 53.819 54.000 -0.032 0.000 0.903 169 D CB 1.427 42.205 40.800 -0.037 0.000 1.205 169 D HN 0.952 nan 8.370 nan 0.000 0.459 170 C N -0.763 118.521 119.300 -0.028 0.000 3.340 170 C HA 0.715 5.177 4.460 0.003 0.000 0.333 170 C C -1.211 173.768 174.990 -0.018 0.000 1.464 170 C CA -0.895 58.112 59.018 -0.019 0.000 1.337 170 C CB 2.054 29.785 27.740 -0.015 0.000 1.740 170 C HN 0.380 nan 8.230 nan 0.000 0.450 171 K N 1.222 121.618 120.400 -0.007 0.000 2.267 171 K HA 0.822 5.144 4.320 0.003 0.000 0.246 171 K C -0.747 175.861 176.600 0.013 0.000 0.954 171 K CA -0.126 56.160 56.287 -0.001 0.000 0.824 171 K CB 1.855 34.356 32.500 0.003 0.000 1.167 171 K HN 1.081 nan 8.250 nan 0.000 0.431 172 M N -1.115 118.499 119.600 0.024 0.000 2.755 172 M HA 0.369 4.851 4.480 0.003 0.000 0.276 172 M C -1.683 174.653 176.300 0.061 0.000 1.129 172 M CA -0.960 54.368 55.300 0.046 0.000 0.832 172 M CB 1.585 34.224 32.600 0.065 0.000 1.700 172 M HN 0.215 nan 8.290 nan 0.000 0.518 173 K N 1.008 121.450 120.400 0.070 0.000 2.355 173 K HA 0.184 4.506 4.320 0.003 0.000 0.270 173 K C 0.644 177.315 176.600 0.118 0.000 1.003 173 K CA -0.429 55.905 56.287 0.078 0.000 0.957 173 K CB 0.931 33.472 32.500 0.069 0.000 0.939 173 K HN 0.606 nan 8.250 nan 0.000 0.482 174 L N 4.401 125.694 121.223 0.117 0.000 2.046 174 L HA -0.207 4.135 4.340 0.003 0.000 0.208 174 L C 2.125 179.113 176.870 0.196 0.000 1.077 174 L CA 1.796 56.734 54.840 0.164 0.000 0.747 174 L CB -0.484 41.652 42.059 0.130 0.000 0.896 174 L HN 0.680 nan 8.230 nan 0.000 0.432 175 K N -0.641 119.841 120.400 0.137 0.000 2.152 175 K HA -0.191 4.131 4.320 0.003 0.000 0.206 175 K C 1.843 178.526 176.600 0.138 0.000 1.048 175 K CA 1.829 58.189 56.287 0.121 0.000 0.933 175 K CB -0.816 31.733 32.500 0.081 0.000 0.721 175 K HN 0.441 nan 8.250 nan 0.000 0.447 176 E N 1.667 121.955 120.200 0.146 0.000 2.046 176 E HA -0.128 4.225 4.350 0.003 0.000 0.190 176 E C 1.682 178.402 176.600 0.200 0.000 0.982 176 E CA 1.059 57.547 56.400 0.146 0.000 0.800 176 E CB -0.941 28.832 29.700 0.121 0.000 0.756 176 E HN 0.493 nan 8.360 nan 0.000 0.449 177 F N 1.155 121.173 119.950 0.113 0.000 2.126 177 F HA -0.162 4.371 4.527 0.011 0.000 0.299 177 F C 2.389 178.342 175.800 0.255 0.000 1.096 177 F CA 1.878 59.971 58.000 0.155 0.000 1.255 177 F CB -0.306 38.754 39.000 0.099 0.000 0.997 177 F HN 0.084 nan 8.300 nan 0.000 0.479 178 V N 0.348 120.368 119.914 0.177 0.000 2.407 178 V HA -0.313 3.809 4.120 0.003 0.000 0.248 178 V C 2.084 178.284 176.094 0.177 0.000 1.055 178 V CA 2.243 64.627 62.300 0.141 0.000 1.049 178 V CB -0.817 31.139 31.823 0.222 0.000 0.662 178 V HN 0.350 nan 8.190 nan 0.000 0.455 179 D N -0.988 119.501 120.400 0.148 0.000 2.144 179 D HA -0.241 4.401 4.640 0.003 0.000 0.199 179 D C 1.974 178.329 176.300 0.091 0.000 0.984 179 D CA 1.490 55.567 54.000 0.129 0.000 0.834 179 D CB -0.200 40.660 40.800 0.101 0.000 0.955 179 D HN 0.592 nan 8.370 nan 0.000 0.465 180 Y N -0.457 119.799 120.300 -0.072 0.000 2.145 180 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 180 Y C 2.069 177.844 175.900 -0.210 0.000 1.145 180 Y CA 1.763 59.780 58.100 -0.138 0.000 1.148 180 Y CB -0.853 37.503 38.460 -0.173 0.000 0.981 180 Y HN 0.083 nan 8.280 nan 0.000 0.507 181 Y N -0.252 119.723 120.300 -0.542 0.000 2.151 181 Y HA -0.333 4.220 4.550 0.006 0.000 0.284 181 Y C 1.426 176.955 175.900 -0.617 0.000 1.166 181 Y CA 2.165 59.840 58.100 -0.708 0.000 1.163 181 Y CB -0.724 37.328 38.460 -0.681 0.000 0.974 181 Y HN 0.249 nan 8.280 nan 0.000 0.511 182 Y N -0.354 119.857 120.300 -0.149 0.000 2.490 182 Y HA 0.156 4.708 4.550 0.002 0.000 0.281 182 Y C 1.417 177.193 175.900 -0.206 0.000 1.174 182 Y CA 0.359 58.371 58.100 -0.147 0.000 1.295 182 Y CB -0.344 38.099 38.460 -0.027 0.000 1.062 182 Y HN -0.086 nan 8.280 nan 0.000 0.522 183 S N -0.395 115.196 115.700 -0.181 0.000 2.560 183 S HA -0.072 4.401 4.470 0.003 0.000 0.284 183 S C 1.648 176.135 174.600 -0.188 0.000 1.327 183 S CA 0.379 58.476 58.200 -0.171 0.000 1.055 183 S CB 0.911 63.979 63.200 -0.220 0.000 0.868 183 S HN 0.405 nan 8.310 nan 0.000 0.506 184 T N 2.651 117.135 114.554 -0.116 0.000 3.067 184 T HA 0.140 4.492 4.350 0.003 0.000 0.261 184 T C 0.878 175.515 174.700 -0.106 0.000 1.110 184 T CA 1.272 63.309 62.100 -0.104 0.000 1.113 184 T CB -0.732 68.097 68.868 -0.065 0.000 0.917 184 T HN 0.864 nan 8.240 nan 0.000 0.499 185 N N 1.083 119.720 118.700 -0.105 0.000 2.703 185 N HA 0.383 5.125 4.740 0.003 0.000 0.283 185 N C -0.460 175.000 175.510 -0.083 0.000 1.851 185 N CA -0.676 52.325 53.050 -0.081 0.000 0.826 185 N CB 0.045 38.504 38.487 -0.046 0.000 1.239 185 N HN 0.377 nan 8.380 nan 0.000 0.495 186 R N 0.402 120.812 120.500 -0.149 0.000 2.502 186 R HA 0.337 4.679 4.340 0.003 0.000 0.292 186 R C 1.701 178.007 176.300 0.010 0.000 0.998 186 R CA 0.708 56.734 56.100 -0.122 0.000 1.056 186 R CB 0.606 30.725 30.300 -0.302 0.000 0.939 186 R HN 0.609 nan 8.270 nan 0.000 0.411 187 K N 3.846 124.297 120.400 0.085 0.000 2.128 187 K HA 0.021 4.343 4.320 0.003 0.000 0.202 187 K C 1.027 177.694 176.600 0.112 0.000 1.050 187 K CA 0.907 57.239 56.287 0.076 0.000 0.966 187 K CB -0.160 32.379 32.500 0.064 0.000 0.759 187 K HN 0.510 nan 8.250 nan 0.000 0.454 188 R N -0.550 120.065 120.500 0.191 0.000 2.577 188 R HA 0.520 4.862 4.340 0.003 0.000 0.269 188 R C -0.686 175.758 176.300 0.240 0.000 1.084 188 R CA -0.491 55.707 56.100 0.163 0.000 1.163 188 R CB 1.732 32.071 30.300 0.066 0.000 1.100 188 R HN 0.112 nan 8.270 nan 0.000 0.547 189 V N 3.737 123.744 119.914 0.155 0.000 2.326 189 V HA 0.356 4.478 4.120 0.003 0.000 0.281 189 V C -0.571 175.606 176.094 0.138 0.000 1.015 189 V CA -0.471 61.942 62.300 0.189 0.000 0.823 189 V CB 0.666 32.572 31.823 0.138 0.000 1.009 189 V HN 0.455 nan 8.190 nan 0.000 0.436 190 L N 5.279 126.613 121.223 0.185 0.000 2.381 190 L HA 0.711 5.053 4.340 0.003 0.000 0.268 190 L C -0.571 176.506 176.870 0.344 0.000 0.997 190 L CA -0.640 54.266 54.840 0.111 0.000 0.818 190 L CB 2.456 44.392 42.059 -0.205 0.000 1.310 190 L HN 0.752 nan 8.230 nan 0.000 0.416 191 N N 1.083 119.899 118.700 0.193 0.000 2.405 191 N HA 0.628 5.371 4.740 0.003 0.000 0.285 191 N C -1.503 173.900 175.510 -0.178 0.000 1.262 191 N CA -0.761 52.373 53.050 0.141 0.000 0.773 191 N CB 2.132 40.691 38.487 0.120 0.000 1.490 191 N HN 0.197 nan 8.380 nan 0.000 0.486 192 V N 0.702 120.435 119.914 -0.303 0.000 2.378 192 V HA 0.503 4.625 4.120 0.003 0.000 0.288 192 V C 0.316 176.336 176.094 -0.123 0.000 1.016 192 V CA -0.238 61.855 62.300 -0.346 0.000 0.840 192 V CB 0.884 32.375 31.823 -0.554 0.000 0.994 192 V HN 1.047 nan 8.190 nan 0.000 0.431 193 T N -0.339 114.168 114.554 -0.077 0.000 3.275 193 T HA 0.203 4.555 4.350 0.003 0.000 0.298 193 T C 0.510 175.195 174.700 -0.025 0.000 0.988 193 T CA -0.162 61.921 62.100 -0.029 0.000 0.936 193 T CB -0.203 68.639 68.868 -0.043 0.000 1.159 193 T HN 0.424 nan 8.240 nan 0.000 0.519 194 N N 0.660 119.379 118.700 0.032 0.000 2.232 194 N HA 0.225 4.967 4.740 0.003 0.000 0.240 194 N C -0.515 175.170 175.510 0.291 0.000 1.307 194 N CA -0.443 52.681 53.050 0.124 0.000 0.859 194 N CB 0.465 38.978 38.487 0.043 0.000 1.260 194 N HN 0.347 nan 8.380 nan 0.000 0.501 195 L N 1.786 123.170 121.223 0.269 0.000 2.401 195 L HA 0.368 4.710 4.340 0.003 0.000 0.283 195 L C -0.069 176.968 176.870 0.279 0.000 1.151 195 L CA 0.202 55.181 54.840 0.231 0.000 0.942 195 L CB -0.091 42.070 42.059 0.171 0.000 1.283 195 L HN 0.008 nan 8.230 nan 0.000 0.442 196 E N 4.585 124.814 120.200 0.049 0.000 2.167 196 E HA 0.101 4.453 4.350 0.003 0.000 0.284 196 E C -0.411 176.125 176.600 -0.106 0.000 1.016 196 E CA -0.287 55.918 56.400 -0.325 0.000 0.817 196 E CB 0.651 29.977 29.700 -0.624 0.000 1.080 196 E HN 0.584 nan 8.360 nan 0.000 0.397 197 F N 1.883 121.770 119.950 -0.106 0.000 2.698 197 F HA 0.227 4.754 4.527 0.001 0.000 0.304 197 F C 1.361 177.126 175.800 -0.058 0.000 1.108 197 F CA -0.303 57.678 58.000 -0.032 0.000 1.263 197 F CB -0.225 38.807 39.000 0.053 0.000 1.013 197 F HN 0.241 nan 8.300 nan 0.000 0.532 198 S N -0.261 115.221 115.700 -0.363 0.000 2.442 198 S HA -0.224 4.248 4.470 0.003 0.000 0.236 198 S C 1.034 175.568 174.600 -0.110 0.000 1.007 198 S CA 1.182 59.217 58.200 -0.274 0.000 0.965 198 S CB -0.716 62.303 63.200 -0.301 0.000 0.773 198 S HN 0.632 nan 8.310 nan 0.000 0.504 199 D N 1.714 122.080 120.400 -0.058 0.000 2.587 199 D HA 0.152 4.794 4.640 0.003 0.000 0.233 199 D C 0.492 176.809 176.300 0.028 0.000 1.213 199 D CA -0.007 53.980 54.000 -0.021 0.000 0.827 199 D CB -0.247 40.537 40.800 -0.027 0.000 1.006 199 D HN 0.513 nan 8.370 nan 0.000 0.490 200 T N -3.978 110.618 114.554 0.069 0.000 2.864 200 T HA 0.430 4.782 4.350 0.003 0.000 0.289 200 T C 1.021 175.763 174.700 0.071 0.000 1.082 200 T CA -0.938 61.222 62.100 0.100 0.000 1.009 200 T CB 2.082 71.056 68.868 0.178 0.000 1.234 200 T HN -0.131 nan 8.240 nan 0.000 0.526 201 R N -0.262 120.283 120.500 0.076 0.000 2.193 201 R HA 0.060 4.402 4.340 0.003 0.000 0.229 201 R C 2.180 178.400 176.300 -0.134 0.000 1.110 201 R CA 1.083 57.191 56.100 0.014 0.000 0.988 201 R CB -0.404 29.974 30.300 0.130 0.000 0.871 201 R HN 0.621 nan 8.270 nan 0.000 0.458 202 M N 0.461 120.073 119.600 0.019 0.000 2.476 202 M HA -0.109 4.373 4.480 0.003 0.000 0.262 202 M C 2.118 178.393 176.300 -0.041 0.000 1.079 202 M CA 0.965 56.215 55.300 -0.083 0.000 1.104 202 M CB 0.066 32.693 32.600 0.045 0.000 1.409 202 M HN 0.072 nan 8.290 nan 0.000 0.467 203 S N 0.102 115.866 115.700 0.108 0.000 2.370 203 S HA -0.162 4.310 4.470 0.003 0.000 0.226 203 S C 1.872 176.425 174.600 -0.078 0.000 1.033 203 S CA 2.032 60.301 58.200 0.116 0.000 1.011 203 S CB -0.342 62.849 63.200 -0.016 0.000 0.852 203 S HN 0.766 nan 8.310 nan 0.000 0.457 204 S N 0.063 115.601 115.700 -0.269 0.000 2.469 204 S HA 0.005 4.477 4.470 0.003 0.000 0.238 204 S C 1.354 175.804 174.600 -0.251 0.000 0.998 204 S CA 0.671 58.695 58.200 -0.293 0.000 0.957 204 S CB -0.753 62.236 63.200 -0.351 0.000 0.764 204 S HN 0.517 nan 8.310 nan 0.000 0.514 205 F N 1.745 121.576 119.950 -0.197 0.000 2.558 205 F HA 0.366 4.896 4.527 0.005 0.000 0.298 205 F C 0.800 176.395 175.800 -0.341 0.000 1.119 205 F CA -0.819 56.987 58.000 -0.323 0.000 1.451 205 F CB -0.357 38.334 39.000 -0.514 0.000 1.091 205 F HN 0.045 nan 8.300 nan 0.000 0.563 206 V N 0.226 120.087 119.914 -0.089 0.000 2.540 206 V HA 0.380 4.502 4.120 0.003 0.000 0.302 206 V C -0.537 175.479 176.094 -0.130 0.000 1.035 206 V CA -1.042 61.159 62.300 -0.165 0.000 0.873 206 V CB 2.234 33.984 31.823 -0.121 0.000 0.992 206 V HN 0.053 nan 8.190 nan 0.000 0.428 207 E N 6.181 126.267 120.200 -0.190 0.000 2.241 207 E HA 0.512 4.864 4.350 0.003 0.000 0.263 207 E C -2.850 173.542 176.600 -0.346 0.000 0.882 207 E CA -2.042 54.231 56.400 -0.212 0.000 0.769 207 E CB 2.803 32.388 29.700 -0.192 0.000 1.185 207 E HN 0.396 nan 8.360 nan 0.000 0.415 208 P HA 0.097 nan 4.420 nan 0.000 0.269 208 P C -2.571 174.314 177.300 -0.692 0.000 1.217 208 P CA -0.893 61.731 63.100 -0.794 0.000 0.783 208 P CB -0.048 31.370 31.700 -0.470 0.000 0.898 209 P HA -0.046 nan 4.420 nan 0.000 0.267 209 P C 0.429 177.508 177.300 -0.368 0.000 1.200 209 P CA 0.484 63.300 63.100 -0.474 0.000 0.772 209 P CB 0.267 31.780 31.700 -0.311 0.000 0.855 210 D N 1.532 121.766 120.400 -0.276 0.000 2.158 210 D HA -0.181 4.461 4.640 0.003 0.000 0.197 210 D C 1.616 177.768 176.300 -0.247 0.000 0.995 210 D CA 1.306 55.166 54.000 -0.233 0.000 0.846 210 D CB -0.389 40.299 40.800 -0.186 0.000 0.941 210 D HN 0.292 nan 8.370 nan 0.000 0.456 211 I N 0.475 120.877 120.570 -0.279 0.000 2.361 211 I HA -0.208 3.965 4.170 0.003 0.000 0.251 211 I C 2.103 178.007 176.117 -0.354 0.000 1.133 211 I CA 0.846 61.962 61.300 -0.307 0.000 1.413 211 I CB -0.054 37.704 38.000 -0.403 0.000 1.073 211 I HN -0.192 nan 8.210 nan 0.000 0.424 212 V N 0.745 120.397 119.914 -0.437 0.000 2.343 212 V HA -0.297 3.825 4.120 0.003 0.000 0.247 212 V C 2.503 178.322 176.094 -0.459 0.000 1.051 212 V CA 2.081 63.964 62.300 -0.695 0.000 1.036 212 V CB -0.860 30.548 31.823 -0.691 0.000 0.654 212 V HN 0.396 nan 8.190 nan 0.000 0.451 213 K N 0.014 120.229 120.400 -0.308 0.000 2.097 213 K HA -0.171 4.151 4.320 0.003 0.000 0.206 213 K C 2.219 178.729 176.600 -0.149 0.000 1.049 213 K CA 1.355 57.525 56.287 -0.195 0.000 0.933 213 K CB -0.205 32.190 32.500 -0.176 0.000 0.717 213 K HN 0.416 nan 8.250 nan 0.000 0.442 214 K N 0.602 120.909 120.400 -0.156 0.000 2.155 214 K HA -0.035 4.287 4.320 0.003 0.000 0.203 214 K C 2.011 178.584 176.600 -0.044 0.000 1.052 214 K CA 0.857 57.084 56.287 -0.100 0.000 0.948 214 K CB 0.049 32.489 32.500 -0.099 0.000 0.728 214 K HN 0.105 nan 8.250 nan 0.000 0.448 215 L N 0.603 121.797 121.223 -0.049 0.000 2.209 215 L HA 0.002 4.344 4.340 0.003 0.000 0.207 215 L C 1.260 178.281 176.870 0.252 0.000 1.094 215 L CA -0.071 54.839 54.840 0.115 0.000 0.790 215 L CB -0.007 42.134 42.059 0.136 0.000 0.932 215 L HN 0.012 nan 8.230 nan 0.000 0.447 216 S N -0.470 115.318 115.700 0.148 0.000 2.544 216 S HA -0.104 4.368 4.470 0.003 0.000 0.290 216 S C 0.836 175.624 174.600 0.314 0.000 1.276 216 S CA -0.419 57.947 58.200 0.276 0.000 1.075 216 S CB 0.308 63.604 63.200 0.160 0.000 0.849 216 S HN 0.209 nan 8.310 nan 0.000 0.494 217 W N 4.090 125.529 121.300 0.231 0.000 2.358 217 W HA -0.067 4.593 4.660 0.000 0.000 0.303 217 W C 2.266 178.902 176.519 0.195 0.000 1.208 217 W CA 0.515 57.993 57.345 0.221 0.000 1.274 217 W CB -1.517 28.161 29.460 0.363 0.000 1.138 217 W HN 0.600 nan 8.180 nan 0.000 0.515 218 V N 0.151 120.358 119.914 0.489 0.000 2.307 218 V HA -0.278 3.844 4.120 0.003 0.000 0.245 218 V C 2.179 178.378 176.094 0.176 0.000 1.045 218 V CA 2.349 64.870 62.300 0.369 0.000 1.024 218 V CB -0.978 30.969 31.823 0.206 0.000 0.651 218 V HN 0.033 nan 8.190 nan 0.000 0.449 219 E N 0.717 120.971 120.200 0.091 0.000 2.118 219 E HA -0.217 4.135 4.350 0.003 0.000 0.195 219 E C 1.986 178.547 176.600 -0.065 0.000 0.992 219 E CA 1.875 58.273 56.400 -0.004 0.000 0.804 219 E CB -0.203 29.478 29.700 -0.031 0.000 0.741 219 E HN 0.619 nan 8.360 nan 0.000 0.458 220 N N -1.535 117.051 118.700 -0.189 0.000 2.402 220 N HA -0.042 4.700 4.740 0.003 0.000 0.174 220 N C 0.516 175.816 175.510 -0.349 0.000 1.027 220 N CA 0.808 53.592 53.050 -0.444 0.000 0.891 220 N CB 0.239 38.163 38.487 -0.939 0.000 1.016 220 N HN 0.270 nan 8.380 nan 0.000 0.439 221 Y N -1.864 118.490 120.300 0.089 0.000 2.471 221 Y HA 0.255 4.806 4.550 0.003 0.000 0.249 221 Y C 0.254 176.128 175.900 -0.043 0.000 1.116 221 Y CA -1.112 57.011 58.100 0.037 0.000 1.240 221 Y CB 0.055 38.524 38.460 0.015 0.000 1.251 221 Y HN 0.056 nan 8.280 nan 0.000 0.527 222 W N 5.538 126.775 121.300 -0.105 0.000 2.316 222 W HA 0.400 5.065 4.660 0.007 0.000 0.308 222 W C -2.847 173.494 176.519 -0.297 0.000 1.106 222 W CA -3.074 54.030 57.345 -0.401 0.000 1.262 222 W CB 1.118 30.511 29.460 -0.112 0.000 1.233 222 W HN -0.027 nan 8.180 nan 0.000 0.447 223 P HA -0.004 nan 4.420 nan 0.000 0.268 223 P C 0.568 177.964 177.300 0.161 0.000 1.205 223 P CA 0.406 63.507 63.100 0.002 0.000 0.771 223 P CB 1.019 32.689 31.700 -0.051 0.000 0.858 224 D N 1.244 121.710 120.400 0.110 0.000 2.310 224 D HA -0.123 4.519 4.640 0.003 0.000 0.212 224 D C 0.714 177.079 176.300 0.107 0.000 0.965 224 D CA 1.178 55.239 54.000 0.102 0.000 0.879 224 D CB -0.149 40.683 40.800 0.053 0.000 0.921 224 D HN 0.542 nan 8.370 nan 0.000 0.510 225 D N 0.022 120.484 120.400 0.105 0.000 2.368 225 D HA 0.153 4.795 4.640 0.003 0.000 0.218 225 D C 0.536 176.912 176.300 0.128 0.000 1.112 225 D CA -0.344 53.716 54.000 0.100 0.000 0.834 225 D CB -0.345 40.502 40.800 0.078 0.000 0.953 225 D HN -0.054 nan 8.370 nan 0.000 0.505 226 A N 0.587 123.512 122.820 0.176 0.000 2.520 226 A HA 0.188 4.510 4.320 0.003 0.000 0.235 226 A C 1.315 179.016 177.584 0.195 0.000 1.065 226 A CA -0.191 51.967 52.037 0.200 0.000 0.764 226 A CB 0.162 19.327 19.000 0.275 0.000 1.002 226 A HN 0.309 nan 8.150 nan 0.000 0.502 227 L N 1.241 122.548 121.223 0.140 0.000 2.341 227 L HA 0.064 4.406 4.340 0.003 0.000 0.214 227 L C 0.347 177.300 176.870 0.137 0.000 1.115 227 L CA 0.417 55.319 54.840 0.103 0.000 0.820 227 L CB -0.490 41.591 42.059 0.036 0.000 0.944 227 L HN 0.544 nan 8.230 nan 0.000 0.452 228 L N 0.555 121.900 121.223 0.203 0.000 2.292 228 L HA 0.415 4.757 4.340 0.003 0.000 0.284 228 L C 0.510 177.664 176.870 0.474 0.000 1.065 228 L CA -0.603 54.407 54.840 0.284 0.000 0.806 228 L CB 1.304 43.521 42.059 0.263 0.000 1.175 228 L HN -0.025 nan 8.230 nan 0.000 0.431 229 A N 4.191 127.191 122.820 0.300 0.000 2.440 229 A HA 0.221 4.543 4.320 0.003 0.000 0.251 229 A C 0.135 177.751 177.584 0.053 0.000 1.089 229 A CA -0.318 51.822 52.037 0.170 0.000 0.779 229 A CB 0.069 19.109 19.000 0.065 0.000 1.022 229 A HN 0.724 nan 8.150 nan 0.000 0.492 230 K N 2.011 122.228 120.400 -0.305 0.000 2.469 230 K HA 0.161 4.484 4.320 0.003 0.000 0.274 230 K C -2.374 173.906 176.600 -0.533 0.000 0.983 230 K CA -0.877 54.847 56.287 -0.938 0.000 0.974 230 K CB -0.056 31.953 32.500 -0.819 0.000 0.913 230 K HN 0.427 nan 8.250 nan 0.000 0.493 231 P HA -0.056 nan 4.420 nan 0.000 0.262 231 P C -0.869 176.239 177.300 -0.321 0.000 1.199 231 P CA 0.318 63.218 63.100 -0.335 0.000 0.763 231 P CB 0.333 31.808 31.700 -0.374 0.000 0.790 232 K N 3.640 123.888 120.400 -0.253 0.000 2.307 232 K HA 0.176 4.498 4.320 0.003 0.000 0.240 232 K C 0.339 176.774 176.600 -0.276 0.000 1.214 232 K CA -0.144 55.998 56.287 -0.243 0.000 1.149 232 K CB -0.501 31.887 32.500 -0.187 0.000 1.668 232 K HN 0.322 nan 8.250 nan 0.000 0.314 233 V N -0.919 118.841 119.914 -0.256 0.000 3.261 233 V HA 0.077 4.199 4.120 0.003 0.000 0.330 233 V C 0.928 177.047 176.094 0.041 0.000 1.461 233 V CA 0.241 62.488 62.300 -0.088 0.000 1.127 233 V CB 0.004 31.765 31.823 -0.103 0.000 1.044 233 V HN 0.487 nan 8.190 nan 0.000 0.499 234 T N -2.550 111.927 114.554 -0.128 0.000 3.057 234 T HA 0.306 4.658 4.350 0.003 0.000 0.254 234 T C 0.615 175.302 174.700 -0.021 0.000 1.094 234 T CA 0.362 62.471 62.100 0.014 0.000 1.088 234 T CB -0.071 68.781 68.868 -0.027 0.000 0.934 234 T HN 0.525 nan 8.240 nan 0.000 0.497 235 K N 0.827 121.025 120.400 -0.335 0.000 2.705 235 K HA 0.401 4.723 4.320 0.003 0.000 0.238 235 K C -1.959 174.267 176.600 -0.623 0.000 0.996 235 K CA -0.523 55.459 56.287 -0.507 0.000 1.007 235 K CB 1.396 33.285 32.500 -1.019 0.000 1.206 235 K HN 0.211 nan 8.250 nan 0.000 0.488 236 Y N 0.390 120.656 120.300 -0.057 0.000 2.409 236 Y HA 0.355 4.906 4.550 0.003 0.000 0.339 236 Y C 0.052 176.230 175.900 0.464 0.000 1.033 236 Y CA -0.848 57.347 58.100 0.159 0.000 1.094 236 Y CB 1.623 40.129 38.460 0.076 0.000 1.210 236 Y HN 0.478 nan 8.280 nan 0.000 0.456 237 C N 6.003 125.704 119.300 0.668 0.000 2.281 237 C HA 0.751 5.213 4.460 0.003 0.000 0.325 237 C C -0.883 174.185 174.990 0.130 0.000 1.282 237 C CA -0.909 58.328 59.018 0.365 0.000 1.640 237 C CB -1.574 26.315 27.740 0.249 0.000 2.288 237 C HN 0.746 nan 8.230 nan 0.000 0.507 238 L N 7.467 128.669 121.223 -0.036 0.000 2.296 238 L HA 0.626 4.968 4.340 0.003 0.000 0.286 238 L C -0.254 176.590 176.870 -0.044 0.000 1.023 238 L CA -0.155 54.672 54.840 -0.021 0.000 0.812 238 L CB 1.284 43.344 42.059 0.002 0.000 1.223 238 L HN 0.528 nan 8.230 nan 0.000 0.421 239 I N 2.695 123.267 120.570 0.002 0.000 2.411 239 I HA 0.395 4.568 4.170 0.003 0.000 0.284 239 I C -0.910 175.324 176.117 0.196 0.000 1.012 239 I CA -0.241 61.101 61.300 0.070 0.000 1.119 239 I CB 1.487 39.543 38.000 0.093 0.000 1.261 239 I HN 0.561 nan 8.210 nan 0.000 0.448 240 C N 5.929 125.360 119.300 0.219 0.000 2.408 240 C HA 0.612 5.074 4.460 0.003 0.000 0.321 240 C C 0.467 175.621 174.990 0.273 0.000 1.245 240 C CA -0.837 58.322 59.018 0.235 0.000 1.523 240 C CB 1.410 29.238 27.740 0.145 0.000 2.178 240 C HN 0.603 nan 8.230 nan 0.000 0.488 241 V N 1.035 121.114 119.914 0.275 0.000 3.036 241 V HA 0.463 4.585 4.120 0.003 0.000 0.308 241 V C 0.323 176.481 176.094 0.107 0.000 1.070 241 V CA -0.799 61.597 62.300 0.159 0.000 1.056 241 V CB 0.694 32.592 31.823 0.125 0.000 1.084 241 V HN 0.938 nan 8.190 nan 0.000 0.471 242 K N 1.574 122.000 120.400 0.042 0.000 2.524 242 K HA -0.044 4.278 4.320 0.003 0.000 0.279 242 K C 0.083 176.724 176.600 0.069 0.000 0.993 242 K CA 1.033 57.347 56.287 0.045 0.000 1.030 242 K CB -0.203 32.300 32.500 0.006 0.000 0.891 242 K HN 1.000 nan 8.250 nan 0.000 0.488 243 D N 0.961 121.414 120.400 0.088 0.000 3.006 243 D HA -0.141 4.501 4.640 0.003 0.000 0.205 243 D C -0.757 175.636 176.300 0.156 0.000 1.075 243 D CA 0.978 55.044 54.000 0.111 0.000 1.000 243 D CB -1.253 39.600 40.800 0.088 0.000 1.097 243 D HN 0.478 nan 8.370 nan 0.000 0.426 244 S N -0.353 115.442 115.700 0.157 0.000 2.572 244 S HA 0.362 4.834 4.470 0.003 0.000 0.279 244 S C -0.260 174.483 174.600 0.237 0.000 1.341 244 S CA -0.131 58.175 58.200 0.177 0.000 1.043 244 S CB 1.025 64.313 63.200 0.147 0.000 0.887 244 S HN 0.318 nan 8.310 nan 0.000 0.516 245 Y N 1.060 121.413 120.300 0.088 0.000 2.470 245 Y HA 0.424 4.977 4.550 0.005 0.000 0.341 245 Y C -0.709 175.222 175.900 0.051 0.000 1.021 245 Y CA -0.496 57.664 58.100 0.100 0.000 1.025 245 Y CB 1.583 40.151 38.460 0.181 0.000 1.266 245 Y HN 0.530 nan 8.280 nan 0.000 0.448 246 T N 5.907 120.098 114.554 -0.605 0.000 2.792 246 T HA 0.195 4.547 4.350 0.003 0.000 0.280 246 T C -1.010 173.154 174.700 -0.892 0.000 0.990 246 T CA -0.544 61.233 62.100 -0.538 0.000 0.960 246 T CB 0.877 69.558 68.868 -0.312 0.000 0.939 246 T HN 0.598 nan 8.240 nan 0.000 0.439 247 D N 1.136 121.233 120.400 -0.505 0.000 2.371 247 D HA 0.224 4.866 4.640 0.003 0.000 0.242 247 D C -0.065 176.235 176.300 0.000 0.000 1.218 247 D CA -0.696 53.204 54.000 -0.168 0.000 0.945 247 D CB 0.456 41.469 40.800 0.355 0.000 1.137 247 D HN 0.285 nan 8.370 nan 0.000 0.464 248 F N 1.879 121.988 119.950 0.265 0.000 2.608 248 F HA 0.124 4.653 4.527 0.004 0.000 0.380 248 F C 1.074 177.053 175.800 0.299 0.000 1.083 248 F CA 0.732 58.813 58.000 0.135 0.000 1.266 248 F CB 0.226 39.164 39.000 -0.103 0.000 1.076 248 F HN 0.245 nan 8.300 nan 0.000 0.574 249 H N 1.947 121.021 119.070 0.007 0.000 3.014 249 H HA 0.541 5.099 4.556 0.005 0.000 0.337 249 H C -1.552 173.581 175.328 -0.325 0.000 1.320 249 H CA -1.247 54.783 56.048 -0.031 0.000 1.128 249 H CB 0.837 30.556 29.762 -0.073 0.000 1.862 249 H HN 0.488 nan 8.280 nan 0.000 0.536 250 I N 1.754 122.139 120.570 -0.309 0.000 2.412 250 I HA 0.109 4.281 4.170 0.003 0.000 0.296 250 I C -0.071 176.046 176.117 0.001 0.000 0.987 250 I CA -0.680 60.466 61.300 -0.257 0.000 1.180 250 I CB 1.368 39.207 38.000 -0.268 0.000 1.340 250 I HN 0.413 nan 8.210 nan 0.000 0.455 251 D N 3.872 124.317 120.400 0.075 0.000 2.423 251 D HA -0.009 4.633 4.640 0.003 0.000 0.238 251 D C 0.254 176.617 176.300 0.105 0.000 1.142 251 D CA 0.273 54.373 54.000 0.167 0.000 0.884 251 D CB 1.033 41.997 40.800 0.273 0.000 1.199 251 D HN 0.403 nan 8.370 nan 0.000 0.438 252 S N 0.285 116.042 115.700 0.095 0.000 2.558 252 S HA 0.283 4.755 4.470 0.003 0.000 0.288 252 S C 1.354 176.011 174.600 0.094 0.000 1.318 252 S CA 0.679 58.942 58.200 0.106 0.000 1.056 252 S CB 0.253 63.542 63.200 0.149 0.000 0.853 252 S HN 0.683 nan 8.310 nan 0.000 0.505 253 G N 2.819 111.576 108.800 -0.071 0.000 2.162 253 G HA2 -0.145 3.817 3.960 0.003 0.000 0.260 253 G HA3 -0.145 3.817 3.960 0.003 0.000 0.260 253 G C 1.205 175.960 174.900 -0.241 0.000 0.976 253 G CA 0.589 45.436 45.100 -0.422 0.000 0.655 253 G HN 2.229 nan 8.290 nan 0.000 0.533 254 G N -0.742 108.000 108.800 -0.096 0.000 2.258 254 G HA2 0.139 4.101 3.960 0.003 0.000 0.274 254 G HA3 0.139 4.101 3.960 0.003 0.000 0.274 254 G C 0.861 175.719 174.900 -0.069 0.000 1.021 254 G CA 1.205 46.272 45.100 -0.056 0.000 0.798 254 G HN 2.339 nan 8.290 nan 0.000 0.507 255 A N -0.349 122.459 122.820 -0.021 0.000 2.425 255 A HA 0.698 5.020 4.320 0.003 0.000 0.242 255 A C 1.004 178.582 177.584 -0.011 0.000 1.077 255 A CA 0.919 52.953 52.037 -0.006 0.000 0.781 255 A CB 0.450 19.613 19.000 0.273 0.000 1.020 255 A HN 0.973 nan 8.150 nan 0.000 0.494 256 S N -0.521 115.038 115.700 -0.236 0.000 2.669 256 S HA 0.704 5.176 4.470 0.003 0.000 0.270 256 S C 0.143 174.643 174.600 -0.166 0.000 1.225 256 S CA 0.153 58.173 58.200 -0.299 0.000 0.991 256 S CB 1.413 64.300 63.200 -0.522 0.000 0.987 256 S HN 1.462 nan 8.310 nan 0.000 0.552 257 A N 1.614 124.479 122.820 0.075 0.000 2.486 257 A HA 0.713 5.035 4.320 0.003 0.000 0.300 257 A C -1.264 176.507 177.584 0.310 0.000 1.048 257 A CA -0.932 51.169 52.037 0.107 0.000 0.696 257 A CB 1.128 20.076 19.000 -0.087 0.000 1.278 257 A HN 0.836 nan 8.150 nan 0.000 0.405 258 W N 0.892 122.277 121.300 0.142 0.000 2.570 258 W HA 0.738 5.400 4.660 0.004 0.000 0.337 258 W C -2.101 174.352 176.519 -0.110 0.000 1.067 258 W CA -1.191 56.022 57.345 -0.219 0.000 1.229 258 W CB 0.859 30.134 29.460 -0.308 0.000 1.355 258 W HN 0.748 nan 8.180 nan 0.000 0.555 259 Y N 2.894 123.084 120.300 -0.182 0.000 2.307 259 Y HA 0.273 4.824 4.550 0.003 0.000 0.323 259 Y C -1.494 174.430 175.900 0.041 0.000 1.100 259 Y CA -0.807 57.204 58.100 -0.149 0.000 1.140 259 Y CB 1.298 39.664 38.460 -0.157 0.000 1.159 259 Y HN 0.672 nan 8.280 nan 0.000 0.436 260 H N 4.625 123.674 119.070 -0.035 0.000 2.539 260 H HA 0.639 5.196 4.556 0.003 0.000 0.332 260 H C -1.596 173.758 175.328 0.043 0.000 1.031 260 H CA -0.589 55.536 56.048 0.128 0.000 1.206 260 H CB 1.302 31.244 29.762 0.302 0.000 1.446 260 H HN 0.460 nan 8.280 nan 0.000 0.496 261 V N 7.670 127.409 119.914 -0.291 0.000 2.406 261 V HA 0.012 4.134 4.120 0.003 0.000 0.272 261 V C 0.875 176.848 176.094 -0.202 0.000 1.043 261 V CA -0.117 62.100 62.300 -0.138 0.000 0.915 261 V CB 0.924 32.744 31.823 -0.005 0.000 0.988 261 V HN 0.795 nan 8.190 nan 0.000 0.466 262 L N 4.561 125.776 121.223 -0.013 0.000 2.145 262 L HA 0.314 4.656 4.340 0.003 0.000 0.201 262 L C 1.016 177.923 176.870 0.061 0.000 1.075 262 L CA 1.557 56.460 54.840 0.106 0.000 0.773 262 L CB 0.055 42.204 42.059 0.151 0.000 0.936 262 L HN 0.566 nan 8.230 nan 0.000 0.451 263 K N -1.221 119.204 120.400 0.041 0.000 2.464 263 K HA 0.512 4.834 4.320 0.003 0.000 0.253 263 K C -0.233 176.406 176.600 0.065 0.000 0.933 263 K CA -0.004 56.324 56.287 0.068 0.000 0.801 263 K CB 1.385 33.948 32.500 0.105 0.000 1.271 263 K HN 0.254 nan 8.250 nan 0.000 0.430 264 G N 2.339 111.180 108.800 0.067 0.000 2.499 264 G HA2 -0.230 3.732 3.960 0.003 0.000 0.232 264 G HA3 -0.230 3.732 3.960 0.003 0.000 0.232 264 G C -1.163 173.770 174.900 0.055 0.000 1.251 264 G CA 0.226 45.365 45.100 0.065 0.000 0.917 264 G HN 0.790 nan 8.290 nan 0.000 0.580 265 E N -1.019 119.217 120.200 0.060 0.000 2.430 265 E HA 0.730 5.083 4.350 0.003 0.000 0.279 265 E C -1.202 175.434 176.600 0.060 0.000 1.003 265 E CA -1.170 55.266 56.400 0.060 0.000 0.801 265 E CB 2.272 31.999 29.700 0.045 0.000 1.313 265 E HN 0.584 nan 8.360 nan 0.000 0.459 266 K N 0.630 121.067 120.400 0.061 0.000 2.507 266 K HA 0.371 4.693 4.320 0.003 0.000 0.251 266 K C -1.662 174.905 176.600 -0.055 0.000 0.943 266 K CA -0.315 55.964 56.287 -0.013 0.000 0.794 266 K CB 2.292 34.806 32.500 0.023 0.000 1.188 266 K HN 0.561 nan 8.250 nan 0.000 0.428 267 T N 4.604 119.059 114.554 -0.165 0.000 2.767 267 T HA 0.474 4.826 4.350 0.003 0.000 0.284 267 T C -0.675 173.752 174.700 -0.456 0.000 0.973 267 T CA -0.203 61.758 62.100 -0.231 0.000 0.996 267 T CB -0.016 68.708 68.868 -0.241 0.000 0.927 267 T HN 0.305 nan 8.240 nan 0.000 0.456 268 F N 2.243 121.943 119.950 -0.417 0.000 2.421 268 F HA 0.483 5.011 4.527 0.002 0.000 0.337 268 F C -0.294 175.208 175.800 -0.497 0.000 1.105 268 F CA -0.991 56.804 58.000 -0.342 0.000 1.049 268 F CB 1.148 39.981 39.000 -0.279 0.000 1.139 268 F HN 0.503 nan 8.300 nan 0.000 0.479 269 Y N 3.866 124.245 120.300 0.132 0.000 2.356 269 Y HA 0.561 5.112 4.550 0.002 0.000 0.334 269 Y C -0.609 175.494 175.900 0.338 0.000 0.958 269 Y CA -0.772 57.395 58.100 0.112 0.000 1.196 269 Y CB 0.989 39.449 38.460 -0.001 0.000 1.137 269 Y HN 0.310 nan 8.280 nan 0.000 0.485 270 L N 5.378 126.884 121.223 0.472 0.000 2.322 270 L HA 0.629 4.971 4.340 0.003 0.000 0.281 270 L C -0.664 176.563 176.870 0.595 0.000 1.014 270 L CA -0.542 54.642 54.840 0.572 0.000 0.815 270 L CB 1.709 44.055 42.059 0.479 0.000 1.247 270 L HN 0.545 nan 8.230 nan 0.000 0.421 271 I N 3.146 124.013 120.570 0.495 0.000 2.436 271 I HA 0.383 4.555 4.170 0.003 0.000 0.289 271 I C 0.059 176.039 176.117 -0.228 0.000 1.010 271 I CA -0.651 60.744 61.300 0.159 0.000 1.098 271 I CB 1.962 39.995 38.000 0.054 0.000 1.266 271 I HN 0.620 nan 8.210 nan 0.000 0.434 272 R N 8.438 128.613 120.500 -0.542 0.000 2.537 272 R HA 0.186 4.528 4.340 0.003 0.000 0.280 272 R C -2.008 173.843 176.300 -0.749 0.000 1.058 272 R CA -0.890 54.464 56.100 -1.242 0.000 1.057 272 R CB 0.660 30.557 30.300 -0.672 0.000 0.973 272 R HN 0.266 nan 8.270 nan 0.000 0.438 273 P HA 0.111 nan 4.420 nan 0.000 0.220 273 P C -0.819 176.326 177.300 -0.258 0.000 1.778 273 P CA -0.090 62.754 63.100 -0.427 0.000 0.912 273 P CB 0.265 31.732 31.700 -0.389 0.000 1.861 274 A N 0.677 123.364 122.820 -0.220 0.000 2.466 274 A HA 0.133 4.455 4.320 0.003 0.000 0.238 274 A C 1.985 179.522 177.584 -0.078 0.000 1.074 274 A CA 0.184 52.148 52.037 -0.122 0.000 0.774 274 A CB -0.001 18.941 19.000 -0.098 0.000 1.015 274 A HN 0.275 nan 8.150 nan 0.000 0.498 275 S N 1.353 117.024 115.700 -0.048 0.000 2.365 275 S HA -0.187 4.285 4.470 0.003 0.000 0.225 275 S C 2.089 176.684 174.600 -0.009 0.000 1.039 275 S CA 2.173 60.358 58.200 -0.026 0.000 1.033 275 S CB -0.540 62.651 63.200 -0.015 0.000 0.887 275 S HN 1.256 nan 8.310 nan 0.000 0.447 276 A N 1.687 124.500 122.820 -0.011 0.000 1.933 276 A HA -0.113 4.209 4.320 0.003 0.000 0.218 276 A C 1.993 179.593 177.584 0.026 0.000 1.175 276 A CA 1.813 53.852 52.037 0.003 0.000 0.628 276 A CB -0.903 18.090 19.000 -0.011 0.000 0.814 276 A HN 0.610 nan 8.150 nan 0.000 0.444 277 N N 0.297 119.001 118.700 0.007 0.000 2.069 277 N HA -0.120 4.622 4.740 0.003 0.000 0.191 277 N C 1.585 177.175 175.510 0.134 0.000 1.031 277 N CA 1.665 54.747 53.050 0.053 0.000 0.852 277 N CB -0.496 37.970 38.487 -0.034 0.000 1.018 277 N HN 0.585 nan 8.380 nan 0.000 0.423 278 I N -0.009 120.594 120.570 0.056 0.000 2.226 278 I HA -0.249 3.923 4.170 0.003 0.000 0.245 278 I C 2.445 178.647 176.117 0.142 0.000 1.100 278 I CA 0.881 62.233 61.300 0.087 0.000 1.374 278 I CB -0.356 37.659 38.000 0.024 0.000 1.057 278 I HN 0.106 nan 8.210 nan 0.000 0.413 279 S N 1.191 116.948 115.700 0.096 0.000 2.353 279 S HA -0.170 4.302 4.470 0.003 0.000 0.222 279 S C 2.097 176.768 174.600 0.118 0.000 1.035 279 S CA 1.457 59.706 58.200 0.082 0.000 1.025 279 S CB -0.366 62.864 63.200 0.051 0.000 0.902 279 S HN 0.329 nan 8.310 nan 0.000 0.440 280 L N -0.070 121.255 121.223 0.171 0.000 2.042 280 L HA -0.116 4.226 4.340 0.003 0.000 0.210 280 L C 2.480 179.559 176.870 0.347 0.000 1.076 280 L CA 2.049 57.048 54.840 0.266 0.000 0.749 280 L CB -0.796 41.431 42.059 0.280 0.000 0.893 280 L HN 0.487 nan 8.230 nan 0.000 0.432 281 Y N 0.950 121.314 120.300 0.107 0.000 2.165 281 Y HA -0.317 4.234 4.550 0.001 0.000 0.286 281 Y C 2.598 178.469 175.900 -0.048 0.000 1.155 281 Y CA 2.086 60.007 58.100 -0.299 0.000 1.164 281 Y CB -0.231 38.010 38.460 -0.364 0.000 0.978 281 Y HN 0.236 nan 8.280 nan 0.000 0.513 282 E N -0.046 120.081 120.200 -0.121 0.000 2.077 282 E HA -0.227 4.125 4.350 0.003 0.000 0.193 282 E C 2.365 178.854 176.600 -0.184 0.000 0.989 282 E CA 1.145 57.407 56.400 -0.230 0.000 0.800 282 E CB -0.137 29.527 29.700 -0.061 0.000 0.746 282 E HN 0.487 nan 8.360 nan 0.000 0.452 283 R N -0.560 119.915 120.500 -0.042 0.000 2.092 283 R HA -0.152 4.190 4.340 0.003 0.000 0.231 283 R C 2.033 178.347 176.300 0.024 0.000 1.119 283 R CA 1.613 57.713 56.100 0.000 0.000 0.970 283 R CB -0.401 29.939 30.300 0.066 0.000 0.864 283 R HN 0.383 nan 8.270 nan 0.000 0.440 284 W N 1.426 122.650 121.300 -0.128 0.000 2.379 284 W HA -0.153 4.509 4.660 0.003 0.000 0.307 284 W C 2.155 178.538 176.519 -0.226 0.000 1.200 284 W CA 1.147 58.438 57.345 -0.091 0.000 1.297 284 W CB -0.151 29.302 29.460 -0.011 0.000 1.140 284 W HN -0.171 nan 8.180 nan 0.000 0.507 285 R N 1.048 121.206 120.500 -0.569 0.000 2.148 285 R HA -0.122 4.220 4.340 0.003 0.000 0.227 285 R C 2.310 178.160 176.300 -0.751 0.000 1.103 285 R CA 2.070 57.551 56.100 -1.033 0.000 0.983 285 R CB -0.806 28.919 30.300 -0.959 0.000 0.874 285 R HN 0.303 nan 8.270 nan 0.000 0.451 286 S N -1.341 114.095 115.700 -0.440 0.000 2.528 286 S HA 0.305 4.777 4.470 0.003 0.000 0.219 286 S C 0.787 175.270 174.600 -0.195 0.000 0.985 286 S CA -0.051 57.981 58.200 -0.280 0.000 0.914 286 S CB 0.066 63.152 63.200 -0.189 0.000 0.776 286 S HN 0.304 nan 8.310 nan 0.000 0.526 287 A N 2.112 124.815 122.820 -0.195 0.000 2.425 287 A HA 0.560 4.882 4.320 0.003 0.000 0.249 287 A C 1.492 179.041 177.584 -0.058 0.000 1.084 287 A CA 0.044 52.023 52.037 -0.096 0.000 0.781 287 A CB 0.296 19.263 19.000 -0.054 0.000 1.019 287 A HN 0.536 nan 8.150 nan 0.000 0.490 288 S N 1.643 117.318 115.700 -0.041 0.000 2.399 288 S HA -0.177 4.295 4.470 0.003 0.000 0.231 288 S C 1.015 175.575 174.600 -0.067 0.000 1.022 288 S CA 1.248 59.425 58.200 -0.039 0.000 0.983 288 S CB -0.433 62.744 63.200 -0.038 0.000 0.803 288 S HN 0.915 nan 8.310 nan 0.000 0.480 289 N N 1.647 120.313 118.700 -0.058 0.000 2.378 289 N HA 0.024 4.766 4.740 0.003 0.000 0.243 289 N C 0.724 176.178 175.510 -0.093 0.000 1.137 289 N CA 0.292 53.297 53.050 -0.075 0.000 0.862 289 N CB -0.777 37.700 38.487 -0.017 0.000 1.116 289 N HN 0.813 nan 8.380 nan 0.000 0.499 290 H N -1.559 117.384 119.070 -0.212 0.000 2.423 290 H HA 0.157 4.715 4.556 0.003 0.000 0.297 290 H C 1.152 176.414 175.328 -0.109 0.000 1.075 290 H CA 1.331 57.145 56.048 -0.390 0.000 1.342 290 H CB -0.335 28.812 29.762 -1.025 0.000 1.395 290 H HN 0.075 nan 8.280 nan 0.000 0.530 291 S N -0.013 115.257 115.700 -0.716 0.000 2.603 291 S HA -0.038 4.434 4.470 0.003 0.000 0.229 291 S C 0.988 175.533 174.600 -0.092 0.000 0.972 291 S CA 0.770 58.759 58.200 -0.351 0.000 0.935 291 S CB -0.158 62.783 63.200 -0.431 0.000 0.769 291 S HN 0.619 nan 8.310 nan 0.000 0.536 292 E N 0.110 120.300 120.200 -0.017 0.000 2.498 292 E HA 0.241 4.593 4.350 0.003 0.000 0.203 292 E C -0.302 176.412 176.600 0.191 0.000 1.013 292 E CA 0.174 56.608 56.400 0.057 0.000 0.927 292 E CB 0.440 30.154 29.700 0.023 0.000 1.012 292 E HN 0.435 nan 8.360 nan 0.000 0.482 293 M N 1.004 120.814 119.600 0.350 0.000 2.259 293 M HA 0.283 4.765 4.480 0.003 0.000 0.304 293 M C -0.956 175.737 176.300 0.654 0.000 1.019 293 M CA -0.948 54.642 55.300 0.483 0.000 0.922 293 M CB 1.933 34.855 32.600 0.537 0.000 1.600 293 M HN -0.100 nan 8.290 nan 0.000 0.433 294 F N 3.211 123.364 119.950 0.339 0.000 2.466 294 F HA 0.140 4.669 4.527 0.003 0.000 0.363 294 F C 0.514 176.353 175.800 0.064 0.000 1.109 294 F CA -0.496 57.702 58.000 0.330 0.000 1.161 294 F CB 0.335 39.510 39.000 0.291 0.000 1.117 294 F HN 0.578 nan 8.300 nan 0.000 0.539 295 F N 5.289 124.837 119.950 -0.669 0.000 2.216 295 F HA -0.073 4.457 4.527 0.006 0.000 0.300 295 F C 2.006 177.159 175.800 -1.078 0.000 1.085 295 F CA 1.665 58.953 58.000 -1.186 0.000 1.326 295 F CB -0.417 37.460 39.000 -1.871 0.000 1.027 295 F HN 0.500 nan 8.300 nan 0.000 0.497 296 A N -0.278 121.624 122.820 -1.530 0.000 2.076 296 A HA -0.190 4.132 4.320 0.003 0.000 0.220 296 A C 1.821 179.012 177.584 -0.655 0.000 1.160 296 A CA 1.767 53.133 52.037 -1.118 0.000 0.653 296 A CB -0.893 17.633 19.000 -0.790 0.000 0.801 296 A HN 0.408 nan 8.150 nan 0.000 0.455 297 D N -0.386 119.720 120.400 -0.490 0.000 2.350 297 D HA -0.089 4.553 4.640 0.003 0.000 0.216 297 D C 1.721 177.844 176.300 -0.295 0.000 0.968 297 D CA 0.948 54.822 54.000 -0.208 0.000 0.894 297 D CB -0.098 40.698 40.800 -0.007 0.000 0.909 297 D HN 0.665 nan 8.370 nan 0.000 0.520 298 Q N -0.091 119.395 119.800 -0.524 0.000 2.319 298 Q HA 0.109 4.451 4.340 0.003 0.000 0.209 298 Q C 0.640 176.362 176.000 -0.463 0.000 0.884 298 Q CA -0.011 55.518 55.803 -0.455 0.000 0.938 298 Q CB 1.395 29.835 28.738 -0.498 0.000 1.098 298 Q HN 0.173 nan 8.270 nan 0.000 0.517 299 V N -3.045 116.547 119.914 -0.537 0.000 3.103 299 V HA 0.339 4.461 4.120 0.003 0.000 0.318 299 V C 0.445 176.376 176.094 -0.272 0.000 1.114 299 V CA -0.694 61.362 62.300 -0.405 0.000 1.020 299 V CB 1.864 33.396 31.823 -0.485 0.000 1.085 299 V HN -0.131 nan 8.190 nan 0.000 0.446 300 D N 0.529 120.808 120.400 -0.202 0.000 2.103 300 D HA 0.017 4.659 4.640 0.003 0.000 0.199 300 D C 0.435 176.634 176.300 -0.167 0.000 0.978 300 D CA 1.493 55.404 54.000 -0.148 0.000 0.829 300 D CB 0.264 41.003 40.800 -0.102 0.000 0.981 300 D HN 0.546 nan 8.370 nan 0.000 0.464 301 K N -0.147 120.118 120.400 -0.225 0.000 2.471 301 K HA 0.320 4.642 4.320 0.003 0.000 0.252 301 K C -1.408 174.935 176.600 -0.429 0.000 0.938 301 K CA -0.641 55.427 56.287 -0.366 0.000 0.796 301 K CB 1.665 33.871 32.500 -0.490 0.000 1.161 301 K HN 0.037 nan 8.250 nan 0.000 0.425 302 C N 4.985 124.111 119.300 -0.289 0.000 2.316 302 C HA 0.542 5.004 4.460 0.003 0.000 0.324 302 C C -0.857 174.149 174.990 0.028 0.000 1.226 302 C CA -0.711 58.262 59.018 -0.074 0.000 1.450 302 C CB -0.941 26.872 27.740 0.121 0.000 2.123 302 C HN 0.713 nan 8.230 nan 0.000 0.454 303 Y N 3.829 124.288 120.300 0.266 0.000 2.316 303 Y HA 0.386 4.938 4.550 0.003 0.000 0.331 303 Y C 0.665 176.645 175.900 0.133 0.000 1.083 303 Y CA -0.017 58.215 58.100 0.219 0.000 1.206 303 Y CB 0.742 39.320 38.460 0.197 0.000 1.195 303 Y HN 0.559 nan 8.280 nan 0.000 0.497 304 K N 3.309 123.855 120.400 0.244 0.000 2.248 304 K HA 0.500 4.822 4.320 0.003 0.000 0.281 304 K C -1.406 175.197 176.600 0.005 0.000 1.054 304 K CA -0.386 55.899 56.287 -0.003 0.000 0.903 304 K CB 0.539 33.078 32.500 0.065 0.000 1.077 304 K HN 0.820 nan 8.250 nan 0.000 0.474 305 C N 7.612 126.864 119.300 -0.080 0.000 2.346 305 C HA 0.496 4.958 4.460 0.003 0.000 0.326 305 C C -0.585 174.385 174.990 -0.034 0.000 1.224 305 C CA -0.962 58.031 59.018 -0.041 0.000 1.408 305 C CB -0.131 27.571 27.740 -0.064 0.000 2.089 305 C HN 0.740 nan 8.230 nan 0.000 0.456 306 I N 6.999 127.557 120.570 -0.020 0.000 2.342 306 I HA 0.316 4.488 4.170 0.003 0.000 0.291 306 I C -0.002 176.128 176.117 0.022 0.000 1.010 306 I CA -0.076 61.226 61.300 0.003 0.000 1.308 306 I CB 1.367 39.370 38.000 0.005 0.000 1.400 306 I HN 0.349 nan 8.210 nan 0.000 0.488 307 V N 7.757 127.711 119.914 0.068 0.000 2.347 307 V HA 0.319 4.441 4.120 0.003 0.000 0.280 307 V C 0.412 176.538 176.094 0.054 0.000 1.021 307 V CA -0.809 61.524 62.300 0.055 0.000 0.847 307 V CB 1.302 33.183 31.823 0.098 0.000 0.990 307 V HN 0.689 nan 8.190 nan 0.000 0.444 308 K N 2.438 122.850 120.400 0.020 0.000 2.177 308 K HA 0.461 4.783 4.320 0.003 0.000 0.238 308 K C 0.075 176.669 176.600 -0.011 0.000 1.015 308 K CA -0.826 55.470 56.287 0.015 0.000 0.922 308 K CB 1.132 33.640 32.500 0.014 0.000 1.127 308 K HN 0.715 nan 8.250 nan 0.000 0.469 309 Q N 0.192 119.990 119.800 -0.003 0.000 2.304 309 Q HA -0.031 4.311 4.340 0.003 0.000 0.301 309 Q C 0.563 176.538 176.000 -0.042 0.000 1.063 309 Q CA 1.411 57.202 55.803 -0.019 0.000 0.947 309 Q CB 0.049 28.799 28.738 0.019 0.000 1.201 309 Q HN 0.804 nan 8.270 nan 0.000 0.389 310 G N 2.462 111.198 108.800 -0.106 0.000 2.234 310 G HA2 -0.302 3.660 3.960 0.003 0.000 0.260 310 G HA3 -0.302 3.660 3.960 0.003 0.000 0.260 310 G C -0.093 174.756 174.900 -0.085 0.000 0.987 310 G CA 0.452 45.527 45.100 -0.042 0.000 0.625 310 G HN 0.654 nan 8.290 nan 0.000 0.532 311 Q N 0.455 120.164 119.800 -0.152 0.000 2.260 311 Q HA 0.601 4.943 4.340 0.003 0.000 0.242 311 Q C -0.562 175.380 176.000 -0.097 0.000 0.932 311 Q CA 0.209 55.970 55.803 -0.070 0.000 0.891 311 Q CB 1.282 29.998 28.738 -0.036 0.000 1.222 311 Q HN 0.233 nan 8.270 nan 0.000 0.453 312 T N 1.805 116.379 114.554 0.033 0.000 2.841 312 T HA 0.444 4.796 4.350 0.003 0.000 0.285 312 T C -1.223 173.433 174.700 -0.073 0.000 0.991 312 T CA -0.633 61.492 62.100 0.041 0.000 0.966 312 T CB 0.962 69.907 68.868 0.128 0.000 0.962 312 T HN 0.302 nan 8.240 nan 0.000 0.438 313 L N 3.472 124.585 121.223 -0.183 0.000 2.317 313 L HA 0.737 5.079 4.340 0.003 0.000 0.281 313 L C -1.644 175.013 176.870 -0.355 0.000 1.024 313 L CA -0.671 54.015 54.840 -0.256 0.000 0.810 313 L CB 0.528 42.289 42.059 -0.497 0.000 1.240 313 L HN 0.571 nan 8.230 nan 0.000 0.427 314 F N 5.830 125.759 119.950 -0.035 0.000 2.426 314 F HA 0.534 5.063 4.527 0.004 0.000 0.348 314 F C -0.029 175.803 175.800 0.053 0.000 1.124 314 F CA -0.423 57.646 58.000 0.115 0.000 1.008 314 F CB 1.122 40.195 39.000 0.121 0.000 1.139 314 F HN 0.234 nan 8.300 nan 0.000 0.452 315 I N 5.661 126.298 120.570 0.111 0.000 2.354 315 I HA 0.376 4.548 4.170 0.003 0.000 0.292 315 I C -2.371 173.612 176.117 -0.223 0.000 0.989 315 I CA -2.184 58.995 61.300 -0.203 0.000 1.188 315 I CB 1.593 39.373 38.000 -0.366 0.000 1.342 315 I HN 0.296 nan 8.210 nan 0.000 0.457 316 P HA 0.100 nan 4.420 nan 0.000 0.276 316 P C -0.359 176.807 177.300 -0.225 0.000 1.261 316 P CA -0.625 61.961 63.100 -0.855 0.000 0.800 316 P CB 0.670 31.877 31.700 -0.822 0.000 1.066 317 S N 0.092 115.672 115.700 -0.200 0.000 2.563 317 S HA 0.284 4.756 4.470 0.003 0.000 0.294 317 S C 1.447 176.096 174.600 0.083 0.000 1.279 317 S CA 1.223 59.387 58.200 -0.060 0.000 1.069 317 S CB -1.633 61.485 63.200 -0.136 0.000 0.828 317 S HN 0.876 nan 8.310 nan 0.000 0.497 318 G N 4.221 113.057 108.800 0.061 0.000 2.199 318 G HA2 -0.268 3.694 3.960 0.003 0.000 0.254 318 G HA3 -0.268 3.694 3.960 0.003 0.000 0.254 318 G C -0.032 174.870 174.900 0.003 0.000 0.982 318 G CA 0.095 45.198 45.100 0.005 0.000 0.632 318 G HN 0.688 nan 8.290 nan 0.000 0.529 319 W N 0.749 122.016 121.300 -0.055 0.000 2.223 319 W HA 0.565 5.226 4.660 0.002 0.000 0.334 319 W C 0.947 177.484 176.519 0.029 0.000 1.334 319 W CA -0.113 57.232 57.345 0.001 0.000 1.246 319 W CB 0.248 29.714 29.460 0.009 0.000 1.184 319 W HN 0.136 nan 8.180 nan 0.000 0.563 320 I N 5.899 126.541 120.570 0.120 0.000 2.304 320 I HA 0.233 4.405 4.170 0.003 0.000 0.291 320 I C -0.414 175.892 176.117 0.316 0.000 1.018 320 I CA -0.898 60.391 61.300 -0.019 0.000 1.260 320 I CB 0.031 37.929 38.000 -0.171 0.000 1.390 320 I HN 0.320 nan 8.210 nan 0.000 0.475 321 Y N 4.943 125.287 120.300 0.073 0.000 2.562 321 Y HA 0.925 5.476 4.550 0.002 0.000 0.345 321 Y C -0.862 174.985 175.900 -0.088 0.000 1.045 321 Y CA -1.177 57.020 58.100 0.162 0.000 1.028 321 Y CB 1.181 39.736 38.460 0.158 0.000 1.297 321 Y HN 0.508 nan 8.280 nan 0.000 0.463 322 A N 1.210 123.898 122.820 -0.220 0.000 2.387 322 A HA 0.950 5.273 4.320 0.003 0.000 0.298 322 A C -0.589 176.921 177.584 -0.125 0.000 1.165 322 A CA -0.318 51.417 52.037 -0.503 0.000 0.814 322 A CB 1.414 19.660 19.000 -1.258 0.000 1.357 322 A HN 1.327 nan 8.150 nan 0.000 0.443 323 T N -1.806 112.589 114.554 -0.266 0.000 2.900 323 T HA 0.648 5.000 4.350 0.003 0.000 0.303 323 T C -1.263 173.413 174.700 -0.040 0.000 1.142 323 T CA -0.530 61.420 62.100 -0.250 0.000 1.007 323 T CB 1.243 69.784 68.868 -0.545 0.000 1.156 323 T HN 1.479 nan 8.240 nan 0.000 0.490 324 L N 1.177 122.452 121.223 0.086 0.000 2.408 324 L HA 0.763 5.105 4.340 0.003 0.000 0.268 324 L C -0.722 176.197 176.870 0.081 0.000 0.986 324 L CA -0.181 54.799 54.840 0.233 0.000 0.820 324 L CB 2.530 44.836 42.059 0.412 0.000 1.303 324 L HN 0.938 nan 8.230 nan 0.000 0.411 325 T N 6.036 120.650 114.554 0.100 0.000 2.801 325 T HA 0.393 4.745 4.350 0.003 0.000 0.306 325 T C -2.204 172.544 174.700 0.081 0.000 1.020 325 T CA -0.956 61.186 62.100 0.069 0.000 0.948 325 T CB 1.286 70.204 68.868 0.082 0.000 0.962 325 T HN 0.502 nan 8.240 nan 0.000 0.465 326 P HA 0.059 nan 4.420 nan 0.000 0.224 326 P C 0.343 177.673 177.300 0.049 0.000 1.157 326 P CA 0.365 63.502 63.100 0.061 0.000 0.799 326 P CB 0.190 31.922 31.700 0.054 0.000 0.809 327 V N -4.862 115.081 119.914 0.049 0.000 3.130 327 V HA 0.537 4.659 4.120 0.003 0.000 0.310 327 V C -1.049 175.078 176.094 0.055 0.000 1.158 327 V CA -1.371 60.953 62.300 0.040 0.000 1.029 327 V CB 1.450 33.295 31.823 0.038 0.000 1.057 327 V HN -0.357 nan 8.190 nan 0.000 0.436 328 D N 1.158 121.582 120.400 0.042 0.000 2.583 328 D HA 0.217 4.859 4.640 0.003 0.000 0.232 328 D C -0.318 176.057 176.300 0.125 0.000 1.128 328 D CA 0.651 54.700 54.000 0.082 0.000 0.859 328 D CB 0.677 41.496 40.800 0.031 0.000 1.169 328 D HN 0.952 nan 8.370 nan 0.000 0.481 329 C N 3.802 123.194 119.300 0.154 0.000 2.547 329 C HA 0.689 5.151 4.460 0.003 0.000 0.313 329 C C -1.246 173.797 174.990 0.089 0.000 1.191 329 C CA -0.779 58.308 59.018 0.114 0.000 1.474 329 C CB 0.630 28.431 27.740 0.102 0.000 2.081 329 C HN 0.531 nan 8.230 nan 0.000 0.476 330 L N 5.548 126.785 121.223 0.025 0.000 2.381 330 L HA 0.919 5.261 4.340 0.003 0.000 0.274 330 L C -0.220 176.525 176.870 -0.209 0.000 0.988 330 L CA 0.134 54.919 54.840 -0.091 0.000 0.824 330 L CB 1.394 43.407 42.059 -0.076 0.000 1.263 330 L HN 0.992 nan 8.230 nan 0.000 0.410 331 A N 3.553 126.151 122.820 -0.369 0.000 2.566 331 A HA 0.881 5.203 4.320 0.003 0.000 0.292 331 A C -1.804 175.354 177.584 -0.709 0.000 1.112 331 A CA -0.429 51.334 52.037 -0.456 0.000 0.707 331 A CB 1.117 19.906 19.000 -0.351 0.000 1.302 331 A HN 0.476 nan 8.150 nan 0.000 0.409 332 F N -0.261 119.602 119.950 -0.144 0.000 2.546 332 F HA 0.833 5.360 4.527 -0.001 0.000 0.320 332 F C 0.545 176.016 175.800 -0.547 0.000 1.076 332 F CA -0.008 57.929 58.000 -0.106 0.000 0.928 332 F CB 2.483 41.595 39.000 0.186 0.000 1.189 332 F HN 0.938 nan 8.300 nan 0.000 0.465 333 A N 0.692 123.202 122.820 -0.516 0.000 2.602 333 A HA 0.955 5.277 4.320 0.003 0.000 0.290 333 A C -0.956 175.963 177.584 -1.108 0.000 1.114 333 A CA -0.330 51.005 52.037 -1.170 0.000 0.683 333 A CB 1.679 20.304 19.000 -0.624 0.000 1.281 333 A HN 1.165 nan 8.150 nan 0.000 0.416 334 G N -0.352 107.550 108.800 -1.495 0.000 2.692 334 G HA2 0.654 4.616 3.960 0.003 0.000 0.291 334 G HA3 0.654 4.616 3.960 0.003 0.000 0.291 334 G C -1.656 173.060 174.900 -0.307 0.000 1.423 334 G CA -0.521 44.324 45.100 -0.425 0.000 0.843 334 G HN 0.761 nan 8.290 nan 0.000 0.486 335 H N -0.535 118.752 119.070 0.361 0.000 2.690 335 H HA 0.652 5.210 4.556 0.004 0.000 0.368 335 H C -1.053 174.677 175.328 0.670 0.000 1.150 335 H CA -0.313 56.013 56.048 0.464 0.000 1.174 335 H CB 2.391 32.375 29.762 0.370 0.000 1.684 335 H HN 0.611 nan 8.280 nan 0.000 0.538 336 F N -0.151 120.113 119.950 0.524 0.000 2.668 336 F HA 0.614 5.141 4.527 0.000 0.000 0.309 336 F C -2.058 173.914 175.800 0.287 0.000 1.117 336 F CA -1.190 57.077 58.000 0.444 0.000 0.951 336 F CB 1.269 40.487 39.000 0.364 0.000 1.323 336 F HN 0.202 nan 8.300 nan 0.000 0.451 337 L N 2.072 123.403 121.223 0.179 0.000 2.330 337 L HA 0.770 5.112 4.340 0.003 0.000 0.271 337 L C -0.812 175.762 176.870 -0.493 0.000 1.013 337 L CA -0.878 53.725 54.840 -0.395 0.000 0.816 337 L CB 2.031 43.723 42.059 -0.613 0.000 1.287 337 L HN 1.006 nan 8.230 nan 0.000 0.435 338 H N -2.207 116.384 119.070 -0.798 0.000 2.990 338 H HA 0.355 4.913 4.556 0.003 0.000 0.336 338 H C -0.415 174.814 175.328 -0.165 0.000 1.306 338 H CA -0.869 54.926 56.048 -0.421 0.000 1.118 338 H CB 0.995 30.852 29.762 0.158 0.000 1.856 338 H HN 0.276 nan 8.280 nan 0.000 0.538 339 S N -0.111 115.958 115.700 0.614 0.000 2.561 339 S HA 0.053 4.525 4.470 0.003 0.000 0.225 339 S C 1.365 176.295 174.600 0.551 0.000 0.977 339 S CA 0.387 59.017 58.200 0.718 0.000 0.926 339 S CB -0.175 63.464 63.200 0.732 0.000 0.769 339 S HN 0.526 nan 8.310 nan 0.000 0.533 340 L N 0.416 121.997 121.223 0.596 0.000 2.558 340 L HA 0.209 4.551 4.340 0.003 0.000 0.225 340 L C 0.671 177.710 176.870 0.281 0.000 1.128 340 L CA 0.497 55.589 54.840 0.421 0.000 0.868 340 L CB 0.159 42.456 42.059 0.396 0.000 1.006 340 L HN 0.089 nan 8.230 nan 0.000 0.454 341 S N -1.535 114.219 115.700 0.090 0.000 2.794 341 S HA 0.127 4.599 4.470 0.003 0.000 0.244 341 S C 1.262 175.812 174.600 -0.082 0.000 1.045 341 S CA -0.334 57.841 58.200 -0.042 0.000 1.114 341 S CB 0.882 63.982 63.200 -0.167 0.000 1.085 341 S HN -0.065 nan 8.310 nan 0.000 0.488 342 V N 1.717 121.660 119.914 0.049 0.000 2.287 342 V HA -0.232 3.890 4.120 0.003 0.000 0.248 342 V C 2.524 178.658 176.094 0.068 0.000 1.053 342 V CA 2.295 64.660 62.300 0.110 0.000 1.027 342 V CB -0.364 31.586 31.823 0.213 0.000 0.646 342 V HN 0.646 nan 8.190 nan 0.000 0.447 343 E N -0.443 119.790 120.200 0.056 0.000 2.031 343 E HA -0.300 4.052 4.350 0.003 0.000 0.193 343 E C 2.175 178.792 176.600 0.029 0.000 0.994 343 E CA 1.871 58.294 56.400 0.038 0.000 0.800 343 E CB -0.180 29.541 29.700 0.034 0.000 0.752 343 E HN 0.450 nan 8.360 nan 0.000 0.447 344 M N 0.925 120.531 119.600 0.010 0.000 2.159 344 M HA -0.170 4.312 4.480 0.003 0.000 0.263 344 M C 1.931 178.228 176.300 -0.005 0.000 1.063 344 M CA 1.696 56.993 55.300 -0.006 0.000 1.110 344 M CB -0.073 32.514 32.600 -0.021 0.000 1.374 344 M HN 0.087 nan 8.290 nan 0.000 0.411 345 Q N -0.879 118.911 119.800 -0.016 0.000 2.061 345 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 345 Q C 2.006 178.088 176.000 0.135 0.000 0.984 345 Q CA 1.899 57.716 55.803 0.025 0.000 0.846 345 Q CB -0.290 28.445 28.738 -0.005 0.000 0.902 345 Q HN 0.468 nan 8.270 nan 0.000 0.421 346 M N -0.074 119.632 119.600 0.177 0.000 2.132 346 M HA -0.128 4.354 4.480 0.003 0.000 0.263 346 M C 2.178 178.569 176.300 0.153 0.000 1.065 346 M CA 1.442 56.876 55.300 0.223 0.000 1.122 346 M CB -0.831 31.857 32.600 0.146 0.000 1.365 346 M HN 0.095 nan 8.290 nan 0.000 0.411 347 R N 0.901 121.449 120.500 0.080 0.000 2.083 347 R HA -0.100 4.242 4.340 0.003 0.000 0.237 347 R C 2.176 178.501 176.300 0.041 0.000 1.137 347 R CA 2.221 58.351 56.100 0.049 0.000 0.951 347 R CB -0.693 29.621 30.300 0.023 0.000 0.851 347 R HN 0.311 nan 8.270 nan 0.000 0.434 348 A N -0.536 122.299 122.820 0.026 0.000 1.908 348 A HA -0.211 4.111 4.320 0.003 0.000 0.218 348 A C 2.169 179.755 177.584 0.004 0.000 1.181 348 A CA 1.560 53.602 52.037 0.008 0.000 0.627 348 A CB -1.058 17.930 19.000 -0.019 0.000 0.818 348 A HN 0.613 nan 8.150 nan 0.000 0.445 349 Y N 0.973 121.166 120.300 -0.179 0.000 2.165 349 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 349 Y C 2.249 178.104 175.900 -0.075 0.000 1.155 349 Y CA 2.151 60.095 58.100 -0.260 0.000 1.164 349 Y CB -0.405 37.776 38.460 -0.464 0.000 0.978 349 Y HN 0.519 nan 8.280 nan 0.000 0.513 350 E N -0.986 119.211 120.200 -0.005 0.000 2.077 350 E HA -0.188 4.164 4.350 0.003 0.000 0.193 350 E C 2.275 178.830 176.600 -0.074 0.000 0.989 350 E CA 1.604 57.978 56.400 -0.042 0.000 0.800 350 E CB -0.301 29.422 29.700 0.038 0.000 0.746 350 E HN 0.307 nan 8.360 nan 0.000 0.452 351 V N 2.182 122.074 119.914 -0.037 0.000 2.295 351 V HA -0.293 3.829 4.120 0.003 0.000 0.246 351 V C 2.469 178.524 176.094 -0.065 0.000 1.049 351 V CA 2.327 64.614 62.300 -0.023 0.000 1.024 351 V CB -0.701 31.150 31.823 0.047 0.000 0.648 351 V HN 0.422 nan 8.190 nan 0.000 0.447 352 E N 0.250 120.398 120.200 -0.087 0.000 2.204 352 E HA -0.223 4.129 4.350 0.003 0.000 0.194 352 E C 2.267 178.766 176.600 -0.168 0.000 0.989 352 E CA 1.051 57.389 56.400 -0.103 0.000 0.824 352 E CB -0.305 29.352 29.700 -0.071 0.000 0.756 352 E HN 0.503 nan 8.360 nan 0.000 0.477 353 R N 0.483 120.827 120.500 -0.260 0.000 2.092 353 R HA 0.033 4.376 4.340 0.003 0.000 0.231 353 R C 2.523 178.741 176.300 -0.136 0.000 1.119 353 R CA 1.317 57.270 56.100 -0.244 0.000 0.970 353 R CB -0.136 29.972 30.300 -0.320 0.000 0.864 353 R HN 0.179 nan 8.270 nan 0.000 0.440 354 R N 0.374 120.809 120.500 -0.109 0.000 2.115 354 R HA -0.039 4.303 4.340 0.003 0.000 0.230 354 R C 2.211 178.457 176.300 -0.090 0.000 1.111 354 R CA 0.924 56.977 56.100 -0.078 0.000 0.976 354 R CB -0.148 30.116 30.300 -0.060 0.000 0.870 354 R HN 0.210 nan 8.270 nan 0.000 0.445 355 L N 0.682 121.840 121.223 -0.108 0.000 2.217 355 L HA -0.048 4.294 4.340 0.003 0.000 0.211 355 L C 0.408 177.211 176.870 -0.113 0.000 1.107 355 L CA 0.689 55.453 54.840 -0.128 0.000 0.783 355 L CB -0.181 41.784 42.059 -0.157 0.000 0.919 355 L HN 0.120 nan 8.230 nan 0.000 0.442 356 K N 0.161 120.502 120.400 -0.099 0.000 3.257 356 K HA -0.197 4.125 4.320 0.003 0.000 0.270 356 K C 0.642 177.195 176.600 -0.078 0.000 0.984 356 K CA 0.044 56.282 56.287 -0.081 0.000 0.739 356 K CB -1.779 30.679 32.500 -0.070 0.000 1.351 356 K HN 0.333 nan 8.250 nan 0.000 0.463 357 L N -0.378 120.797 121.223 -0.080 0.000 2.492 357 L HA 0.005 4.347 4.340 0.003 0.000 0.223 357 L C 1.563 178.401 176.870 -0.052 0.000 1.132 357 L CA 0.885 55.679 54.840 -0.076 0.000 0.850 357 L CB -0.248 41.760 42.059 -0.084 0.000 0.966 357 L HN 0.710 nan 8.230 nan 0.000 0.454 358 G N 1.252 110.027 108.800 -0.042 0.000 2.390 358 G HA2 -0.323 3.639 3.960 0.003 0.000 0.299 358 G HA3 -0.323 3.639 3.960 0.003 0.000 0.299 358 G C 0.486 175.374 174.900 -0.020 0.000 1.002 358 G CA 0.707 45.791 45.100 -0.026 0.000 0.979 358 G HN 0.367 nan 8.290 nan 0.000 0.513 359 S N -2.017 113.672 115.700 -0.019 0.000 2.572 359 S HA 0.449 4.921 4.470 0.003 0.000 0.262 359 S C 1.935 176.530 174.600 -0.009 0.000 1.375 359 S CA 0.672 58.860 58.200 -0.020 0.000 0.996 359 S CB 0.533 63.723 63.200 -0.017 0.000 0.892 359 S HN 1.667 nan 8.310 nan 0.000 0.562 360 L N 1.062 122.275 121.223 -0.017 0.000 2.640 360 L HA 0.573 4.915 4.340 0.003 0.000 0.230 360 L C 2.090 178.960 176.870 0.001 0.000 1.123 360 L CA 1.139 55.976 54.840 -0.005 0.000 0.900 360 L CB -1.956 40.096 42.059 -0.012 0.000 1.146 360 L HN 0.998 nan 8.230 nan 0.000 0.484 361 T N -2.342 112.202 114.554 -0.017 0.000 3.129 361 T HA 0.529 4.881 4.350 0.003 0.000 0.267 361 T C 0.992 175.690 174.700 -0.004 0.000 1.018 361 T CA 0.802 62.881 62.100 -0.035 0.000 0.903 361 T CB -0.379 68.425 68.868 -0.106 0.000 1.067 361 T HN 1.093 nan 8.240 nan 0.000 0.549 362 Q N 0.216 120.038 119.800 0.037 0.000 2.386 362 Q HA 0.518 4.860 4.340 0.003 0.000 0.282 362 Q C -0.232 175.860 176.000 0.153 0.000 1.050 362 Q CA -0.393 55.470 55.803 0.099 0.000 0.918 362 Q CB -0.461 28.337 28.738 0.101 0.000 1.266 362 Q HN 0.657 nan 8.270 nan 0.000 0.423 363 F N 3.732 123.737 119.950 0.092 0.000 2.468 363 F HA 0.364 4.902 4.527 0.019 0.000 0.356 363 F C -1.901 174.015 175.800 0.193 0.000 1.167 363 F CA -2.260 55.829 58.000 0.149 0.000 1.135 363 F CB 1.149 40.266 39.000 0.194 0.000 1.197 363 F HN 0.401 nan 8.300 nan 0.000 0.569 364 P HA 0.008 nan 4.420 nan 0.000 0.268 364 P C -0.489 177.012 177.300 0.335 0.000 1.204 364 P CA 0.196 63.408 63.100 0.186 0.000 0.768 364 P CB 0.414 32.141 31.700 0.046 0.000 0.842 365 N N 0.674 119.589 118.700 0.358 0.000 2.708 365 N HA -0.247 4.495 4.740 0.003 0.000 0.249 365 N C 0.540 176.378 175.510 0.547 0.000 1.097 365 N CA 0.348 53.654 53.050 0.427 0.000 0.710 365 N CB -1.267 37.525 38.487 0.508 0.000 1.032 365 N HN 0.464 nan 8.380 nan 0.000 0.551 366 F N 1.331 121.516 119.950 0.393 0.000 2.091 366 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 366 F C 2.177 178.004 175.800 0.044 0.000 1.103 366 F CA 2.076 60.174 58.000 0.164 0.000 1.228 366 F CB -0.007 38.886 39.000 -0.178 0.000 0.984 366 F HN 0.162 nan 8.300 nan 0.000 0.477 367 E N -0.585 119.622 120.200 0.012 0.000 2.110 367 E HA -0.194 4.158 4.350 0.003 0.000 0.193 367 E C 2.103 178.730 176.600 0.045 0.000 0.988 367 E CA 1.835 58.088 56.400 -0.245 0.000 0.804 367 E CB -0.387 28.995 29.700 -0.530 0.000 0.745 367 E HN 0.433 nan 8.360 nan 0.000 0.458 368 T N 0.967 115.639 114.554 0.196 0.000 2.746 368 T HA -0.169 4.183 4.350 0.003 0.000 0.267 368 T C 2.033 176.817 174.700 0.141 0.000 1.039 368 T CA 1.232 63.415 62.100 0.138 0.000 1.142 368 T CB -0.240 68.689 68.868 0.101 0.000 0.866 368 T HN 0.258 nan 8.240 nan 0.000 0.444 369 A N 0.632 123.707 122.820 0.426 0.000 1.933 369 A HA -0.125 4.197 4.320 0.003 0.000 0.218 369 A C 2.694 180.474 177.584 0.327 0.000 1.175 369 A CA 1.481 53.862 52.037 0.572 0.000 0.628 369 A CB -1.320 18.075 19.000 0.658 0.000 0.814 369 A HN 0.639 nan 8.150 nan 0.000 0.444 370 C N -2.689 116.675 119.300 0.108 0.000 2.429 370 C HA -0.149 4.313 4.460 0.003 0.000 0.277 370 C C 2.399 177.503 174.990 0.191 0.000 1.262 370 C CA 0.499 59.560 59.018 0.072 0.000 1.733 370 C CB -1.813 25.948 27.740 0.036 0.000 2.010 370 C HN 0.832 nan 8.230 nan 0.000 0.483 371 W N -0.615 120.780 121.300 0.158 0.000 2.335 371 W HA -0.156 4.504 4.660 -0.001 0.000 0.311 371 W C 2.500 179.009 176.519 -0.016 0.000 1.213 371 W CA 1.017 58.279 57.345 -0.140 0.000 1.274 371 W CB -0.748 28.333 29.460 -0.632 0.000 1.148 371 W HN 0.287 nan 8.180 nan 0.000 0.498 372 Y N -0.617 119.797 120.300 0.190 0.000 2.224 372 Y HA -0.271 4.279 4.550 -0.001 0.000 0.289 372 Y C 2.438 178.379 175.900 0.068 0.000 1.146 372 Y CA 1.531 59.739 58.100 0.179 0.000 1.182 372 Y CB -1.289 37.218 38.460 0.077 0.000 0.983 372 Y HN -0.061 nan 8.280 nan 0.000 0.524 373 M N 0.116 119.749 119.600 0.056 0.000 2.117 373 M HA -0.061 4.422 4.480 0.003 0.000 0.262 373 M C 2.300 178.509 176.300 -0.152 0.000 1.065 373 M CA 2.096 57.167 55.300 -0.381 0.000 1.114 373 M CB -1.138 30.846 32.600 -1.026 0.000 1.361 373 M HN 0.167 nan 8.290 nan 0.000 0.408 374 G N -0.286 108.588 108.800 0.123 0.000 2.418 374 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 374 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 374 G C 1.654 176.647 174.900 0.154 0.000 1.158 374 G CA 1.179 46.448 45.100 0.283 0.000 0.771 374 G HN 0.571 nan 8.290 nan 0.000 0.545 375 K N -0.065 120.433 120.400 0.164 0.000 2.057 375 K HA -0.190 4.132 4.320 0.003 0.000 0.207 375 K C 2.215 178.813 176.600 -0.002 0.000 1.049 375 K CA 1.616 57.935 56.287 0.053 0.000 0.931 375 K CB -0.349 32.213 32.500 0.103 0.000 0.714 375 K HN 0.480 nan 8.250 nan 0.000 0.440 376 H N 0.707 119.697 119.070 -0.133 0.000 2.319 376 H HA -0.105 4.454 4.556 0.004 0.000 0.299 376 H C 1.918 177.086 175.328 -0.266 0.000 1.092 376 H CA 2.155 58.023 56.048 -0.301 0.000 1.302 376 H CB -0.234 29.045 29.762 -0.805 0.000 1.373 376 H HN 0.158 nan 8.280 nan 0.000 0.497 377 L N -0.511 120.514 121.223 -0.329 0.000 2.042 377 L HA -0.165 4.177 4.340 0.003 0.000 0.210 377 L C 2.505 179.270 176.870 -0.174 0.000 1.076 377 L CA 1.075 55.714 54.840 -0.335 0.000 0.749 377 L CB -0.462 41.527 42.059 -0.117 0.000 0.893 377 L HN 0.337 nan 8.230 nan 0.000 0.432 378 L N -0.061 121.159 121.223 -0.004 0.000 2.083 378 L HA -0.210 4.132 4.340 0.003 0.000 0.209 378 L C 2.354 179.219 176.870 -0.008 0.000 1.083 378 L CA 1.759 56.653 54.840 0.090 0.000 0.752 378 L CB -0.490 41.591 42.059 0.036 0.000 0.899 378 L HN 0.223 nan 8.230 nan 0.000 0.433 379 E N -0.544 119.578 120.200 -0.129 0.000 2.051 379 E HA -0.203 4.149 4.350 0.003 0.000 0.192 379 E C 2.207 178.688 176.600 -0.199 0.000 0.991 379 E CA 1.145 57.459 56.400 -0.143 0.000 0.799 379 E CB -0.336 29.274 29.700 -0.149 0.000 0.748 379 E HN 0.641 nan 8.360 nan 0.000 0.449 380 A N 0.898 123.486 122.820 -0.387 0.000 1.883 380 A HA -0.201 4.121 4.320 0.003 0.000 0.217 380 A C 1.919 179.319 177.584 -0.307 0.000 1.186 380 A CA 1.307 53.100 52.037 -0.406 0.000 0.624 380 A CB -0.809 17.824 19.000 -0.611 0.000 0.822 380 A HN 0.166 nan 8.150 nan 0.000 0.444 381 F N 0.262 120.067 119.950 -0.241 0.000 2.095 381 F HA -0.153 4.375 4.527 0.003 0.000 0.298 381 F C 2.328 177.911 175.800 -0.362 0.000 1.104 381 F CA 1.901 59.736 58.000 -0.275 0.000 1.232 381 F CB -0.405 38.476 39.000 -0.199 0.000 0.987 381 F HN 0.151 nan 8.300 nan 0.000 0.475 382 K N -0.480 119.921 120.400 0.001 0.000 2.103 382 K HA -0.132 4.190 4.320 0.003 0.000 0.207 382 K C 2.307 178.889 176.600 -0.030 0.000 1.048 382 K CA 1.230 57.528 56.287 0.018 0.000 0.930 382 K CB -0.840 31.684 32.500 0.041 0.000 0.716 382 K HN 0.378 nan 8.250 nan 0.000 0.444 383 G N 0.587 109.342 108.800 -0.074 0.000 2.534 383 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 383 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 383 G C 1.421 176.277 174.900 -0.072 0.000 1.128 383 G CA 0.813 45.877 45.100 -0.060 0.000 0.784 383 G HN 0.390 nan 8.290 nan 0.000 0.542 384 S N -0.399 115.212 115.700 -0.148 0.000 2.489 384 S HA -0.013 4.459 4.470 0.003 0.000 0.228 384 S C 1.886 176.442 174.600 -0.075 0.000 0.995 384 S CA 0.557 58.676 58.200 -0.136 0.000 0.934 384 S CB -0.396 62.701 63.200 -0.172 0.000 0.771 384 S HN 0.406 nan 8.310 nan 0.000 0.522 385 H N 1.378 120.468 119.070 0.033 0.000 2.482 385 H HA 0.259 4.817 4.556 0.004 0.000 0.286 385 H C 2.490 177.825 175.328 0.012 0.000 1.017 385 H CA 1.409 57.471 56.048 0.023 0.000 1.322 385 H CB -0.317 29.457 29.762 0.019 0.000 1.426 385 H HN 0.694 nan 8.280 nan 0.000 0.546 386 K N 0.914 121.382 120.400 0.112 0.000 2.305 386 K HA 0.061 4.383 4.320 0.003 0.000 0.199 386 K C 2.181 178.808 176.600 0.044 0.000 1.047 386 K CA 1.104 57.429 56.287 0.065 0.000 0.976 386 K CB -0.244 32.281 32.500 0.042 0.000 0.765 386 K HN 0.486 nan 8.250 nan 0.000 0.474 387 S N -2.728 112.994 115.700 0.038 0.000 2.505 387 S HA 0.364 4.836 4.470 0.003 0.000 0.216 387 S C 1.866 176.486 174.600 0.033 0.000 1.018 387 S CA 0.971 59.187 58.200 0.026 0.000 0.911 387 S CB 0.302 63.509 63.200 0.011 0.000 0.818 387 S HN 1.486 nan 8.310 nan 0.000 0.497 388 G N 0.914 109.745 108.800 0.051 0.000 2.155 388 G HA2 -0.129 3.833 3.960 0.003 0.000 0.257 388 G HA3 -0.129 3.833 3.960 0.003 0.000 0.257 388 G C 0.123 175.047 174.900 0.040 0.000 0.983 388 G CA 0.444 45.578 45.100 0.057 0.000 0.676 388 G HN 1.173 nan 8.290 nan 0.000 0.528 389 K N 0.605 121.019 120.400 0.023 0.000 2.264 389 K HA 0.721 5.043 4.320 0.003 0.000 0.277 389 K C 0.467 177.066 176.600 -0.002 0.000 1.067 389 K CA -0.224 56.069 56.287 0.011 0.000 0.900 389 K CB 0.524 33.026 32.500 0.003 0.000 1.124 389 K HN 0.617 nan 8.250 nan 0.000 0.469 390 Q N 1.046 120.853 119.800 0.011 0.000 2.421 390 Q HA 0.308 4.650 4.340 0.003 0.000 0.255 390 Q C 0.024 176.009 176.000 -0.025 0.000 1.013 390 Q CA -0.315 55.494 55.803 0.010 0.000 0.895 390 Q CB 0.695 29.456 28.738 0.038 0.000 1.271 390 Q HN 0.637 nan 8.270 nan 0.000 0.460 391 L N 3.517 124.702 121.223 -0.064 0.000 2.467 391 L HA 0.201 4.543 4.340 0.003 0.000 0.270 391 L C -1.775 175.051 176.870 -0.074 0.000 1.205 391 L CA -1.836 52.920 54.840 -0.139 0.000 0.828 391 L CB -0.207 41.647 42.059 -0.341 0.000 1.101 391 L HN 0.430 nan 8.230 nan 0.000 0.479 392 P HA 0.061 nan 4.420 nan 0.000 0.268 392 P C -2.286 174.995 177.300 -0.031 0.000 1.208 392 P CA -1.179 61.919 63.100 -0.004 0.000 0.777 392 P CB -0.033 31.709 31.700 0.069 0.000 0.875 393 P HA -0.177 nan 4.420 nan 0.000 0.218 393 P C 1.563 178.908 177.300 0.075 0.000 1.149 393 P CA 1.520 64.661 63.100 0.069 0.000 0.817 393 P CB -0.515 31.240 31.700 0.093 0.000 0.785 394 H N -0.507 118.596 119.070 0.054 0.000 2.423 394 H HA 0.014 4.572 4.556 0.003 0.000 0.297 394 H C 1.711 177.085 175.328 0.078 0.000 1.075 394 H CA 0.898 56.989 56.048 0.072 0.000 1.342 394 H CB -1.147 28.668 29.762 0.088 0.000 1.395 394 H HN 0.139 nan 8.280 nan 0.000 0.530 395 L N 0.670 121.572 121.223 -0.536 0.000 2.072 395 L HA -0.102 4.240 4.340 0.003 0.000 0.205 395 L C 2.935 179.730 176.870 -0.125 0.000 1.079 395 L CA 0.796 55.433 54.840 -0.338 0.000 0.752 395 L CB -0.327 41.478 42.059 -0.424 0.000 0.906 395 L HN 0.104 nan 8.230 nan 0.000 0.436 396 V N -0.185 119.695 119.914 -0.056 0.000 2.343 396 V HA -0.307 3.815 4.120 0.003 0.000 0.247 396 V C 2.478 178.626 176.094 0.090 0.000 1.051 396 V CA 1.921 64.293 62.300 0.120 0.000 1.036 396 V CB -0.494 31.415 31.823 0.144 0.000 0.654 396 V HN 0.438 nan 8.190 nan 0.000 0.451 397 Q N 0.880 120.713 119.800 0.056 0.000 2.124 397 Q HA -0.092 4.251 4.340 0.003 0.000 0.202 397 Q C 2.160 178.184 176.000 0.040 0.000 0.977 397 Q CA 2.103 57.936 55.803 0.051 0.000 0.850 397 Q CB -0.905 27.873 28.738 0.068 0.000 0.901 397 Q HN 0.561 nan 8.270 nan 0.000 0.429 398 G N -0.119 108.711 108.800 0.049 0.000 2.418 398 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 398 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 398 G C 1.477 176.374 174.900 -0.005 0.000 1.158 398 G CA 0.952 46.084 45.100 0.054 0.000 0.771 398 G HN 0.527 nan 8.290 nan 0.000 0.545 399 A N 0.746 123.575 122.820 0.016 0.000 1.902 399 A HA -0.024 4.298 4.320 0.003 0.000 0.217 399 A C 2.297 179.855 177.584 -0.044 0.000 1.181 399 A CA 1.997 54.051 52.037 0.030 0.000 0.623 399 A CB -0.382 18.752 19.000 0.224 0.000 0.818 399 A HN 0.365 nan 8.150 nan 0.000 0.443 400 K N -0.615 119.770 120.400 -0.025 0.000 2.057 400 K HA -0.078 4.244 4.320 0.003 0.000 0.207 400 K C 1.853 178.376 176.600 -0.129 0.000 1.049 400 K CA 1.584 57.833 56.287 -0.063 0.000 0.931 400 K CB -0.354 32.126 32.500 -0.032 0.000 0.714 400 K HN 0.551 nan 8.250 nan 0.000 0.440 401 I N 1.041 121.539 120.570 -0.121 0.000 2.202 401 I HA -0.295 3.877 4.170 0.003 0.000 0.242 401 I C 2.217 178.140 176.117 -0.323 0.000 1.091 401 I CA 1.149 62.352 61.300 -0.161 0.000 1.368 401 I CB -0.206 37.745 38.000 -0.081 0.000 1.058 401 I HN 0.126 nan 8.210 nan 0.000 0.410 402 L N 0.322 121.306 121.223 -0.399 0.000 2.017 402 L HA -0.247 4.095 4.340 0.003 0.000 0.208 402 L C 2.338 178.481 176.870 -1.212 0.000 1.073 402 L CA 1.412 55.754 54.840 -0.829 0.000 0.745 402 L CB -0.697 40.922 42.059 -0.733 0.000 0.894 402 L HN 0.296 nan 8.230 nan 0.000 0.432 403 N N 0.322 118.622 118.700 -0.667 0.000 2.166 403 N HA -0.138 4.604 4.740 0.003 0.000 0.186 403 N C 1.795 177.088 175.510 -0.362 0.000 1.019 403 N CA 1.385 54.192 53.050 -0.405 0.000 0.856 403 N CB -0.327 38.089 38.487 -0.118 0.000 0.993 403 N HN 0.286 nan 8.380 nan 0.000 0.426 404 G N -0.135 108.454 108.800 -0.352 0.000 2.440 404 G HA2 -0.204 3.758 3.960 0.003 0.000 0.218 404 G HA3 -0.204 3.758 3.960 0.003 0.000 0.218 404 G C 1.594 176.230 174.900 -0.440 0.000 1.154 404 G CA 1.151 46.074 45.100 -0.294 0.000 0.767 404 G HN 0.473 nan 8.290 nan 0.000 0.552 405 A N 0.709 123.101 122.820 -0.714 0.000 1.877 405 A HA 0.100 4.422 4.320 0.003 0.000 0.216 405 A C 2.158 178.988 177.584 -1.256 0.000 1.186 405 A CA 1.610 52.951 52.037 -1.159 0.000 0.620 405 A CB -0.605 17.502 19.000 -1.488 0.000 0.822 405 A HN 0.246 nan 8.150 nan 0.000 0.443 406 F N 0.215 119.615 119.950 -0.916 0.000 2.120 406 F HA -0.164 4.364 4.527 0.002 0.000 0.300 406 F C 2.508 178.219 175.800 -0.148 0.000 1.095 406 F CA 1.278 58.942 58.000 -0.560 0.000 1.249 406 F CB -0.949 37.840 39.000 -0.352 0.000 0.995 406 F HN 0.176 nan 8.300 nan 0.000 0.480 407 R N 0.292 120.791 120.500 -0.002 0.000 2.073 407 R HA -0.147 4.195 4.340 0.003 0.000 0.234 407 R C 2.430 178.748 176.300 0.031 0.000 1.134 407 R CA 1.882 58.006 56.100 0.041 0.000 0.952 407 R CB -0.819 29.473 30.300 -0.014 0.000 0.850 407 R HN 0.396 nan 8.270 nan 0.000 0.433 408 S N -0.229 115.415 115.700 -0.094 0.000 2.402 408 S HA -0.119 4.353 4.470 0.003 0.000 0.229 408 S C 1.468 176.143 174.600 0.124 0.000 1.021 408 S CA 0.602 58.788 58.200 -0.023 0.000 0.974 408 S CB -0.296 62.845 63.200 -0.098 0.000 0.800 408 S HN 0.382 nan 8.310 nan 0.000 0.484 409 W N 2.921 124.199 121.300 -0.037 0.000 2.678 409 W HA 0.223 4.890 4.660 0.012 0.000 0.256 409 W C 2.027 178.621 176.519 0.124 0.000 1.280 409 W CA 1.043 58.282 57.345 -0.177 0.000 1.345 409 W CB -1.295 28.088 29.460 -0.129 0.000 1.118 409 W HN 0.615 nan 8.180 nan 0.000 0.629 410 T N -3.667 111.113 114.554 0.375 0.000 3.043 410 T HA 0.341 4.693 4.350 0.003 0.000 0.272 410 T C 0.771 175.593 174.700 0.205 0.000 0.990 410 T CA 0.055 62.339 62.100 0.307 0.000 0.897 410 T CB -0.245 68.814 68.868 0.320 0.000 1.111 410 T HN -0.089 nan 8.240 nan 0.000 0.529 411 K N 1.586 122.095 120.400 0.182 0.000 2.451 411 K HA 0.301 4.623 4.320 0.003 0.000 0.280 411 K C 1.133 177.813 176.600 0.134 0.000 1.020 411 K CA 0.010 56.377 56.287 0.133 0.000 1.008 411 K CB 0.011 32.580 32.500 0.115 0.000 0.917 411 K HN 0.223 nan 8.250 nan 0.000 0.478 412 K N 1.711 122.171 120.400 0.101 0.000 2.160 412 K HA -0.177 4.145 4.320 0.003 0.000 0.206 412 K C 2.798 179.454 176.600 0.093 0.000 1.047 412 K CA 2.435 58.776 56.287 0.090 0.000 0.930 412 K CB -0.261 32.278 32.500 0.065 0.000 0.720 412 K HN 0.838 nan 8.250 nan 0.000 0.450 413 Q N -0.808 119.047 119.800 0.092 0.000 2.561 413 Q HA 0.073 4.415 4.340 0.003 0.000 0.217 413 Q C 1.669 177.742 176.000 0.122 0.000 0.980 413 Q CA 1.624 57.482 55.803 0.091 0.000 0.927 413 Q CB -0.456 28.331 28.738 0.081 0.000 0.980 413 Q HN 0.491 nan 8.270 nan 0.000 0.525 414 A N -1.464 121.454 122.820 0.164 0.000 1.937 414 A HA 0.365 4.687 4.320 0.003 0.000 0.198 414 A C 1.961 179.705 177.584 0.267 0.000 1.635 414 A CA 0.452 52.641 52.037 0.253 0.000 1.111 414 A CB 0.103 19.311 19.000 0.348 0.000 1.165 414 A HN 0.393 nan 8.150 nan 0.000 0.460 415 L N 0.134 121.489 121.223 0.219 0.000 2.059 415 L HA -0.413 3.929 4.340 0.003 0.000 0.242 415 L C 2.935 179.892 176.870 0.145 0.000 1.107 415 L CA 2.297 57.252 54.840 0.191 0.000 0.836 415 L CB -1.003 41.127 42.059 0.119 0.000 0.933 415 L HN 0.542 nan 8.230 nan 0.000 0.446 416 A N -0.657 122.213 122.820 0.083 0.000 1.818 416 A HA -0.467 3.855 4.320 0.003 0.000 0.310 416 A C 2.194 179.785 177.584 0.012 0.000 3.572 416 A CA 4.159 56.219 52.037 0.038 0.000 0.984 416 A CB -1.615 17.401 19.000 0.025 0.000 0.719 416 A HN 0.643 nan 8.150 nan 0.000 0.500 417 E N -2.328 117.851 120.200 -0.035 0.000 2.208 417 E HA -0.169 4.183 4.350 0.003 0.000 0.193 417 E C 1.817 178.328 176.600 -0.149 0.000 0.988 417 E CA 1.448 57.772 56.400 -0.127 0.000 0.828 417 E CB -0.826 28.737 29.700 -0.228 0.000 0.763 417 E HN 0.863 nan 8.360 nan 0.000 0.478 418 H N -1.012 118.087 119.070 0.049 0.000 2.544 418 H HA 0.136 4.694 4.556 0.003 0.000 0.269 418 H C 1.907 177.262 175.328 0.045 0.000 0.970 418 H CA 1.123 57.196 56.048 0.042 0.000 1.219 418 H CB 0.469 30.304 29.762 0.121 0.000 1.421 418 H HN 0.634 nan 8.280 nan 0.000 0.555 419 E N 1.060 121.335 120.200 0.125 0.000 2.268 419 E HA -0.147 4.205 4.350 0.003 0.000 0.195 419 E C 1.348 177.927 176.600 -0.035 0.000 0.995 419 E CA 0.565 56.979 56.400 0.023 0.000 0.836 419 E CB 0.189 29.893 29.700 0.007 0.000 0.763 419 E HN 0.184 nan 8.360 nan 0.000 0.491 420 D N 0.486 120.881 120.400 -0.008 0.000 2.310 420 D HA -0.121 4.522 4.640 0.003 0.000 0.212 420 D C 1.043 177.329 176.300 -0.023 0.000 0.965 420 D CA 0.854 54.843 54.000 -0.019 0.000 0.879 420 D CB 0.197 40.996 40.800 -0.003 0.000 0.921 420 D HN 0.280 nan 8.370 nan 0.000 0.510 421 E N -0.769 119.425 120.200 -0.010 0.000 2.481 421 E HA 0.048 4.400 4.350 0.003 0.000 0.198 421 E C 0.070 176.576 176.600 -0.156 0.000 1.027 421 E CA -0.368 56.031 56.400 -0.001 0.000 0.900 421 E CB 0.692 30.446 29.700 0.091 0.000 0.993 421 E HN 0.174 nan 8.360 nan 0.000 0.482 422 L N 2.687 123.721 121.223 -0.315 0.000 2.367 422 L HA 0.208 4.550 4.340 0.003 0.000 0.275 422 L C -2.497 173.968 176.870 -0.675 0.000 1.129 422 L CA -1.734 52.666 54.840 -0.733 0.000 0.839 422 L CB 0.424 42.060 42.059 -0.705 0.000 1.133 422 L HN -0.234 nan 8.230 nan 0.000 0.453 423 P HA 0.108 nan 4.420 nan 0.000 0.274 423 P C -1.193 175.837 177.300 -0.451 0.000 1.231 423 P CA -0.496 62.122 63.100 -0.802 0.000 0.790 423 P CB 0.326 31.200 31.700 -1.378 0.000 0.951 424 E N 2.722 122.769 120.200 -0.255 0.000 2.481 424 E HA -0.167 4.185 4.350 0.003 0.000 0.263 424 E C -0.274 176.290 176.600 -0.060 0.000 0.992 424 E CA 0.342 56.588 56.400 -0.256 0.000 0.938 424 E CB -0.490 28.997 29.700 -0.354 0.000 0.933 424 E HN 0.628 nan 8.360 nan 0.000 0.453 425 H N -0.587 118.510 119.070 0.044 0.000 3.257 425 H HA -0.173 4.386 4.556 0.005 0.000 0.222 425 H C -0.664 174.694 175.328 0.050 0.000 1.143 425 H CA 0.594 56.669 56.048 0.045 0.000 1.152 425 H CB -1.897 27.891 29.762 0.043 0.000 1.188 425 H HN 0.479 nan 8.280 nan 0.000 0.315 426 F N 1.620 121.486 119.950 -0.140 0.000 2.396 426 F HA 0.274 4.806 4.527 0.009 0.000 0.343 426 F C 0.731 176.405 175.800 -0.211 0.000 1.104 426 F CA -0.349 57.513 58.000 -0.230 0.000 1.161 426 F CB 0.764 39.492 39.000 -0.453 0.000 1.146 426 F HN -0.138 nan 8.300 nan 0.000 0.522 427 K N 5.643 125.970 120.400 -0.121 0.000 2.484 427 K HA 0.240 4.563 4.320 0.003 0.000 0.226 427 K C -2.174 174.373 176.600 -0.089 0.000 1.031 427 K CA -1.659 54.574 56.287 -0.091 0.000 1.026 427 K CB 1.227 33.680 32.500 -0.078 0.000 1.412 427 K HN 0.261 nan 8.250 nan 0.000 0.492 428 P HA -0.222 nan 4.420 nan 0.000 0.215 428 P C 1.479 178.820 177.300 0.069 0.000 1.157 428 P CA 1.433 64.522 63.100 -0.018 0.000 0.874 428 P CB 0.316 31.993 31.700 -0.038 0.000 0.790 429 S N -1.461 114.266 115.700 0.045 0.000 2.399 429 S HA -0.224 4.248 4.470 0.003 0.000 0.231 429 S C 2.360 176.978 174.600 0.031 0.000 1.022 429 S CA 1.598 59.830 58.200 0.053 0.000 0.983 429 S CB -1.717 61.506 63.200 0.039 0.000 0.803 429 S HN 0.237 nan 8.310 nan 0.000 0.480 430 Q N 1.397 121.198 119.800 0.001 0.000 2.079 430 Q HA 0.195 4.537 4.340 0.003 0.000 0.200 430 Q C 2.279 178.271 176.000 -0.013 0.000 0.974 430 Q CA 1.483 57.276 55.803 -0.016 0.000 0.840 430 Q CB -1.273 27.439 28.738 -0.043 0.000 0.898 430 Q HN 0.576 nan 8.270 nan 0.000 0.430 431 L N 0.206 121.418 121.223 -0.018 0.000 2.012 431 L HA -0.107 4.235 4.340 0.003 0.000 0.210 431 L C 2.468 179.384 176.870 0.076 0.000 1.073 431 L CA 2.087 56.928 54.840 0.001 0.000 0.748 431 L CB -0.472 41.579 42.059 -0.014 0.000 0.891 431 L HN 0.536 nan 8.230 nan 0.000 0.431 432 I N -0.211 120.432 120.570 0.122 0.000 2.208 432 I HA -0.326 3.846 4.170 0.003 0.000 0.245 432 I C 2.858 179.014 176.117 0.065 0.000 1.097 432 I CA 1.792 63.179 61.300 0.145 0.000 1.363 432 I CB -0.774 37.323 38.000 0.162 0.000 1.051 432 I HN 0.355 nan 8.210 nan 0.000 0.413 433 K N 0.256 120.678 120.400 0.037 0.000 2.057 433 K HA -0.195 4.127 4.320 0.003 0.000 0.206 433 K C 1.662 178.254 176.600 -0.014 0.000 1.050 433 K CA 2.001 58.292 56.287 0.007 0.000 0.935 433 K CB -1.005 31.495 32.500 0.001 0.000 0.715 433 K HN 0.327 nan 8.250 nan 0.000 0.439 434 D N 0.482 120.875 120.400 -0.012 0.000 2.144 434 D HA -0.048 4.594 4.640 0.003 0.000 0.200 434 D C 1.936 178.204 176.300 -0.054 0.000 0.978 434 D CA 0.821 54.803 54.000 -0.030 0.000 0.833 434 D CB -0.118 40.667 40.800 -0.024 0.000 0.961 434 D HN 0.355 nan 8.370 nan 0.000 0.470 435 L N 0.612 121.824 121.223 -0.020 0.000 2.056 435 L HA -0.134 4.208 4.340 0.003 0.000 0.207 435 L C 2.456 179.249 176.870 -0.129 0.000 1.078 435 L CA 1.027 55.839 54.840 -0.047 0.000 0.749 435 L CB -0.322 41.781 42.059 0.072 0.000 0.901 435 L HN -0.010 nan 8.230 nan 0.000 0.433 436 A N 0.104 122.881 122.820 -0.071 0.000 1.883 436 A HA -0.289 4.033 4.320 0.003 0.000 0.217 436 A C 2.359 179.871 177.584 -0.119 0.000 1.186 436 A CA 2.162 54.149 52.037 -0.083 0.000 0.624 436 A CB -0.498 18.476 19.000 -0.043 0.000 0.822 436 A HN 0.354 nan 8.150 nan 0.000 0.444 437 K N -0.616 119.719 120.400 -0.108 0.000 2.009 437 K HA -0.206 4.116 4.320 0.003 0.000 0.210 437 K C 1.885 178.380 176.600 -0.175 0.000 1.049 437 K CA 1.654 57.875 56.287 -0.110 0.000 0.929 437 K CB -0.201 32.253 32.500 -0.077 0.000 0.714 437 K HN 0.347 nan 8.250 nan 0.000 0.440 438 E N 0.747 120.785 120.200 -0.271 0.000 2.130 438 E HA -0.203 4.149 4.350 0.003 0.000 0.196 438 E C 2.064 178.255 176.600 -0.682 0.000 0.998 438 E CA 1.251 57.356 56.400 -0.492 0.000 0.806 438 E CB -0.215 29.013 29.700 -0.788 0.000 0.738 438 E HN 0.477 nan 8.360 nan 0.000 0.459 439 I N 0.449 120.672 120.570 -0.579 0.000 2.286 439 I HA -0.228 3.944 4.170 0.003 0.000 0.245 439 I C 2.600 178.610 176.117 -0.178 0.000 1.104 439 I CA 0.801 61.878 61.300 -0.371 0.000 1.397 439 I CB -0.183 37.693 38.000 -0.206 0.000 1.072 439 I HN -0.011 nan 8.210 nan 0.000 0.417 440 R N 0.645 121.059 120.500 -0.143 0.000 2.096 440 R HA -0.193 4.149 4.340 0.003 0.000 0.240 440 R C 2.310 178.573 176.300 -0.062 0.000 1.139 440 R CA 1.519 57.570 56.100 -0.082 0.000 0.952 440 R CB -0.570 29.688 30.300 -0.070 0.000 0.854 440 R HN 0.360 nan 8.270 nan 0.000 0.436 441 L N -0.291 120.888 121.223 -0.073 0.000 2.093 441 L HA -0.159 4.183 4.340 0.003 0.000 0.208 441 L C 2.684 179.565 176.870 0.019 0.000 1.085 441 L CA 1.023 55.853 54.840 -0.016 0.000 0.755 441 L CB -0.449 41.625 42.059 0.025 0.000 0.904 441 L HN 0.200 nan 8.230 nan 0.000 0.435 442 S N -0.077 115.619 115.700 -0.007 0.000 2.348 442 S HA -0.205 4.267 4.470 0.003 0.000 0.221 442 S C 1.842 176.469 174.600 0.045 0.000 1.033 442 S CA 1.473 59.709 58.200 0.060 0.000 1.010 442 S CB -0.106 63.174 63.200 0.133 0.000 0.891 442 S HN 0.422 nan 8.310 nan 0.000 0.442 443 E N 0.850 121.060 120.200 0.017 0.000 2.130 443 E HA -0.109 4.243 4.350 0.003 0.000 0.196 443 E C 0.396 177.005 176.600 0.015 0.000 0.998 443 E CA 0.881 57.290 56.400 0.015 0.000 0.806 443 E CB -0.064 29.635 29.700 -0.001 0.000 0.738 443 E HN 0.456 nan 8.360 nan 0.000 0.459 444 N N 0.000 118.706 118.700 0.010 0.000 1.763 444 N HA 0.000 4.742 4.740 0.003 0.000 0.220 444 N CA 0.000 53.055 53.050 0.009 0.000 0.885 444 N CB 0.000 38.496 38.487 0.015 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667