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 1twy_1_C DATA FIRST_RESID 28 DATA SEQUENCE SEITISGSTS VARIXDVLAE KYNQQHPETY VAVQGVGSTA GISLLKKGVA DATA SEQUENCE DIAXTSRYLT ESEAQNTLHT FTLAFDGLAI VVNQANPVTN LTREQLYGIY DATA SEQUENCE KGQITNWKQV GGNDQKIAVV TREASSGTRY SFESLXGLTK TVKDREVSDV DATA SEQUENCE APTALVVNSN SXXKTLVNHN TQAVGFISIG SVDKSVKAIQ FEKADPTSDN DATA SEQUENCE IAKHTYQLSR PFLILHYSDN ADEQTKEFIA FLKSESAKKL IVEYGYIXP 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.644 174.600 0.074 0.000 1.055 28 S CA 0.000 58.233 58.200 0.056 0.000 1.107 28 S CB 0.000 63.224 63.200 0.041 0.000 0.593 29 E N 0.250 120.493 120.200 0.071 0.000 2.194 29 E HA 0.580 4.930 4.350 -0.000 0.000 0.284 29 E C -1.149 175.457 176.600 0.009 0.000 1.035 29 E CA -0.426 56.022 56.400 0.080 0.000 0.836 29 E CB 0.516 30.276 29.700 0.100 0.000 1.070 29 E HN 0.482 nan 8.360 nan 0.000 0.401 30 I N 4.213 124.742 120.570 -0.069 0.000 2.339 30 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 30 I C -0.308 175.716 176.117 -0.155 0.000 0.994 30 I CA -0.460 60.769 61.300 -0.119 0.000 1.191 30 I CB 1.848 39.711 38.000 -0.228 0.000 1.343 30 I HN 0.451 nan 8.210 nan 0.000 0.458 31 T N 7.586 122.090 114.554 -0.084 0.000 2.749 31 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 31 T C -0.324 174.338 174.700 -0.064 0.000 0.970 31 T CA -0.218 61.837 62.100 -0.075 0.000 0.980 31 T CB 0.983 69.835 68.868 -0.026 0.000 0.924 31 T HN 0.364 nan 8.240 nan 0.000 0.456 32 I N 2.986 123.505 120.570 -0.086 0.000 2.389 32 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 32 I C -0.630 175.451 176.117 -0.060 0.000 0.999 32 I CA -0.076 61.194 61.300 -0.050 0.000 1.129 32 I CB 0.888 38.887 38.000 -0.002 0.000 1.288 32 I HN 0.526 nan 8.210 nan 0.000 0.444 33 S N 4.548 120.215 115.700 -0.056 0.000 2.548 33 S HA 1.006 5.476 4.470 -0.000 0.000 0.286 33 S C -0.127 174.425 174.600 -0.079 0.000 1.098 33 S CA -0.174 57.990 58.200 -0.060 0.000 0.930 33 S CB 1.921 65.097 63.200 -0.041 0.000 1.070 33 S HN 1.105 nan 8.310 nan 0.000 0.480 34 G N 1.103 109.851 108.800 -0.086 0.000 2.347 34 G HA2 0.244 4.204 3.960 -0.000 0.000 0.224 34 G HA3 0.244 4.204 3.960 -0.000 0.000 0.224 34 G C -0.458 174.372 174.900 -0.116 0.000 1.318 34 G CA -0.206 44.830 45.100 -0.106 0.000 1.016 34 G HN 1.040 nan 8.290 nan 0.000 0.469 35 S N -0.072 115.535 115.700 -0.156 0.000 2.593 35 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 35 S C 1.633 176.133 174.600 -0.167 0.000 1.267 35 S CA 1.365 59.467 58.200 -0.164 0.000 1.065 35 S CB 0.398 63.438 63.200 -0.267 0.000 0.807 35 S HN 0.933 nan 8.310 nan 0.000 0.499 36 T N 4.861 119.358 114.554 -0.094 0.000 2.951 36 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 36 T C 2.038 176.679 174.700 -0.099 0.000 1.073 36 T CA 1.433 63.489 62.100 -0.074 0.000 1.134 36 T CB -0.224 68.633 68.868 -0.018 0.000 0.884 36 T HN 0.685 nan 8.240 nan 0.000 0.479 37 S N 1.209 116.831 115.700 -0.131 0.000 2.368 37 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 37 S C 2.308 176.664 174.600 -0.408 0.000 1.030 37 S CA 0.803 58.916 58.200 -0.146 0.000 0.999 37 S CB -0.405 62.773 63.200 -0.038 0.000 0.844 37 S HN 0.327 nan 8.310 nan 0.000 0.459 38 V N 2.216 121.695 119.914 -0.725 0.000 2.358 38 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 38 V C 2.705 178.562 176.094 -0.395 0.000 1.047 38 V CA 1.442 63.232 62.300 -0.850 0.000 1.035 38 V CB -1.383 29.945 31.823 -0.825 0.000 0.658 38 V HN 0.523 nan 8.190 nan 0.000 0.452 39 A N 0.576 123.235 122.820 -0.268 0.000 1.917 39 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 39 A C 2.400 179.920 177.584 -0.106 0.000 1.182 39 A CA 2.438 54.384 52.037 -0.153 0.000 0.633 39 A CB -0.683 18.253 19.000 -0.105 0.000 0.819 39 A HN 0.540 nan 8.150 nan 0.000 0.448 40 R N -0.997 119.455 120.500 -0.080 0.000 2.113 40 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 40 R C 1.099 177.384 176.300 -0.027 0.000 1.142 40 R CA 1.690 57.786 56.100 -0.007 0.000 0.953 40 R CB -0.432 29.916 30.300 0.080 0.000 0.860 40 R HN 0.470 nan 8.270 nan 0.000 0.438 44 V N 1.990 121.865 119.914 -0.064 0.000 2.323 44 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 44 V C 2.690 178.798 176.094 0.022 0.000 1.041 44 V CA 1.318 63.571 62.300 -0.079 0.000 1.025 44 V CB -0.494 31.133 31.823 -0.326 0.000 0.656 44 V HN 0.141 nan 8.190 nan 0.000 0.451 45 L N 0.426 121.683 121.223 0.058 0.000 1.990 45 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 45 L C 2.763 179.811 176.870 0.296 0.000 1.072 45 L CA 1.936 56.929 54.840 0.254 0.000 0.755 45 L CB -0.863 41.335 42.059 0.232 0.000 0.889 45 L HN 0.373 nan 8.230 nan 0.000 0.432 46 A N -0.721 122.207 122.820 0.179 0.000 1.933 46 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 46 A C 2.327 179.910 177.584 -0.001 0.000 1.175 46 A CA 1.755 53.819 52.037 0.045 0.000 0.628 46 A CB -0.514 18.419 19.000 -0.111 0.000 0.814 46 A HN 0.496 nan 8.150 nan 0.000 0.444 47 E N 0.358 120.574 120.200 0.026 0.000 2.106 47 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 47 E C 2.022 178.645 176.600 0.040 0.000 0.984 47 E CA 1.571 57.991 56.400 0.034 0.000 0.806 47 E CB -0.204 29.523 29.700 0.046 0.000 0.750 47 E HN 0.661 nan 8.360 nan 0.000 0.458 48 K N -0.415 120.024 120.400 0.064 0.000 2.002 48 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 48 K C 2.302 178.863 176.600 -0.064 0.000 1.048 48 K CA 1.583 57.906 56.287 0.061 0.000 0.930 48 K CB -0.493 32.114 32.500 0.179 0.000 0.714 48 K HN 0.117 nan 8.250 nan 0.000 0.438 49 Y N 1.880 121.964 120.300 -0.360 0.000 2.114 49 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 49 Y C 1.877 177.576 175.900 -0.335 0.000 1.143 49 Y CA 2.044 59.764 58.100 -0.633 0.000 1.135 49 Y CB -0.300 37.683 38.460 -0.795 0.000 0.980 49 Y HN 0.238 nan 8.280 nan 0.000 0.499 50 N N 0.370 119.034 118.700 -0.060 0.000 2.192 50 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 50 N C 1.782 177.283 175.510 -0.016 0.000 1.013 50 N CA 1.604 54.648 53.050 -0.011 0.000 0.863 50 N CB -0.476 38.050 38.487 0.064 0.000 0.990 50 N HN 0.502 nan 8.380 nan 0.000 0.430 51 Q N 0.578 120.363 119.800 -0.025 0.000 2.079 51 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 51 Q C 1.438 177.426 176.000 -0.020 0.000 0.974 51 Q CA 1.324 57.124 55.803 -0.005 0.000 0.840 51 Q CB 0.050 28.794 28.738 0.010 0.000 0.898 51 Q HN 0.321 nan 8.270 nan 0.000 0.430 52 Q N -1.200 118.570 119.800 -0.050 0.000 2.425 52 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 52 Q C -0.507 175.559 176.000 0.109 0.000 0.933 52 Q CA 0.513 56.319 55.803 0.007 0.000 0.939 52 Q CB 0.654 29.392 28.738 -0.000 0.000 1.044 52 Q HN 0.264 nan 8.270 nan 0.000 0.513 53 H N -1.479 117.397 119.070 -0.323 0.000 2.607 53 H HA 0.215 4.771 4.556 -0.000 0.000 0.248 53 H C -2.045 173.197 175.328 -0.143 0.000 1.355 53 H CA -2.413 53.451 56.048 -0.306 0.000 1.524 53 H CB 0.956 30.369 29.762 -0.581 0.000 1.563 53 H HN -0.015 nan 8.280 nan 0.000 0.509 54 P HA -0.147 nan 4.420 nan 0.000 0.225 54 P C 1.532 178.837 177.300 0.008 0.000 1.148 54 P CA 0.765 63.864 63.100 -0.003 0.000 0.779 54 P CB 0.557 32.242 31.700 -0.024 0.000 0.780 55 E N 0.539 120.738 120.200 -0.002 0.000 2.274 55 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 55 E C 0.579 177.215 176.600 0.060 0.000 0.996 55 E CA 1.077 57.486 56.400 0.017 0.000 0.840 55 E CB -0.818 28.878 29.700 -0.005 0.000 0.772 55 E HN 0.263 nan 8.360 nan 0.000 0.491 56 T N -2.303 112.311 114.554 0.100 0.000 2.916 56 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 56 T C -1.509 173.293 174.700 0.171 0.000 1.064 56 T CA -0.940 61.239 62.100 0.130 0.000 1.011 56 T CB 1.744 70.715 68.868 0.172 0.000 1.152 56 T HN 0.131 nan 8.240 nan 0.000 0.510 57 Y N 1.354 121.647 120.300 -0.011 0.000 2.354 57 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 57 Y C -1.233 174.598 175.900 -0.115 0.000 1.011 57 Y CA -1.367 56.705 58.100 -0.047 0.000 1.099 57 Y CB 1.535 39.970 38.460 -0.043 0.000 1.179 57 Y HN 0.696 nan 8.280 nan 0.000 0.442 58 V N 6.248 125.728 119.914 -0.723 0.000 2.408 58 V HA 0.607 4.727 4.120 -0.000 0.000 0.267 58 V C 0.283 175.733 176.094 -1.074 0.000 1.047 58 V CA -0.183 61.601 62.300 -0.860 0.000 0.937 58 V CB 0.440 31.662 31.823 -1.002 0.000 0.999 58 V HN 0.896 nan 8.190 nan 0.000 0.472 59 A N 5.606 128.041 122.820 -0.642 0.000 2.276 59 A HA 0.743 5.063 4.320 -0.000 0.000 0.316 59 A C -0.504 176.951 177.584 -0.214 0.000 1.229 59 A CA -0.451 51.380 52.037 -0.343 0.000 0.851 59 A CB 0.969 19.938 19.000 -0.052 0.000 1.165 59 A HN 0.647 nan 8.150 nan 0.000 0.513 60 V N 3.547 123.368 119.914 -0.156 0.000 2.384 60 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 60 V C -0.160 175.896 176.094 -0.063 0.000 1.020 60 V CA -0.279 61.956 62.300 -0.109 0.000 0.850 60 V CB 1.110 32.873 31.823 -0.100 0.000 0.987 60 V HN 0.958 nan 8.190 nan 0.000 0.436 61 Q N 2.826 122.591 119.800 -0.058 0.000 2.339 61 Q HA 0.496 4.836 4.340 -0.000 0.000 0.268 61 Q C 0.315 176.287 176.000 -0.047 0.000 1.027 61 Q CA -0.444 55.336 55.803 -0.039 0.000 0.759 61 Q CB 2.152 30.873 28.738 -0.028 0.000 1.244 61 Q HN 0.943 nan 8.270 nan 0.000 0.464 62 G N 1.434 110.210 108.800 -0.039 0.000 2.639 62 G HA2 0.341 4.301 3.960 -0.000 0.000 0.312 62 G HA3 0.341 4.301 3.960 -0.000 0.000 0.312 62 G C 0.584 175.470 174.900 -0.024 0.000 0.911 62 G CA -0.310 44.765 45.100 -0.042 0.000 1.410 62 G HN 0.530 nan 8.290 nan 0.000 0.469 63 V N 0.164 120.062 119.914 -0.027 0.000 3.330 63 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 63 V C 0.834 176.929 176.094 0.001 0.000 1.481 63 V CA -0.049 62.246 62.300 -0.008 0.000 1.068 63 V CB -0.540 31.276 31.823 -0.012 0.000 0.935 63 V HN 1.589 nan 8.190 nan 0.000 0.453 64 G N 0.537 109.331 108.800 -0.011 0.000 2.719 64 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 64 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 64 G C 0.176 175.033 174.900 -0.072 0.000 1.201 64 G CA -0.098 44.999 45.100 -0.006 0.000 0.768 64 G HN 0.375 nan 8.290 nan 0.000 0.629 65 S N 0.359 115.995 115.700 -0.107 0.000 2.359 65 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 65 S C 2.663 177.181 174.600 -0.137 0.000 1.035 65 S CA 2.432 60.549 58.200 -0.137 0.000 1.018 65 S CB -0.364 62.743 63.200 -0.154 0.000 0.876 65 S HN 0.958 nan 8.310 nan 0.000 0.448 66 T N 2.351 116.801 114.554 -0.173 0.000 2.708 66 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 66 T C 2.160 176.802 174.700 -0.096 0.000 1.037 66 T CA 1.255 63.263 62.100 -0.153 0.000 1.146 66 T CB -0.538 68.206 68.868 -0.208 0.000 0.865 66 T HN 0.467 nan 8.240 nan 0.000 0.435 67 A N 1.379 124.152 122.820 -0.079 0.000 1.902 67 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 67 A C 2.613 180.170 177.584 -0.045 0.000 1.181 67 A CA 1.928 53.938 52.037 -0.046 0.000 0.623 67 A CB -1.391 17.593 19.000 -0.026 0.000 0.818 67 A HN 0.513 nan 8.150 nan 0.000 0.443 68 G N 0.152 108.916 108.800 -0.060 0.000 2.421 68 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 68 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 68 G C 1.527 176.392 174.900 -0.058 0.000 1.171 68 G CA 1.163 46.225 45.100 -0.062 0.000 0.775 68 G HN 0.478 nan 8.290 nan 0.000 0.543 69 I N 0.806 121.334 120.570 -0.071 0.000 2.151 69 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 69 I C 3.027 179.127 176.117 -0.028 0.000 1.080 69 I CA 1.553 62.816 61.300 -0.062 0.000 1.339 69 I CB -0.228 37.729 38.000 -0.070 0.000 1.039 69 I HN 0.298 nan 8.210 nan 0.000 0.409 70 S N 0.780 116.466 115.700 -0.024 0.000 2.368 70 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 70 S C 2.052 176.658 174.600 0.010 0.000 1.029 70 S CA 1.058 59.256 58.200 -0.005 0.000 0.988 70 S CB -0.289 62.903 63.200 -0.013 0.000 0.838 70 S HN 0.328 nan 8.310 nan 0.000 0.462 71 L N 0.901 122.125 121.223 0.002 0.000 2.083 71 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 71 L C 2.485 179.376 176.870 0.034 0.000 1.083 71 L CA 0.866 55.714 54.840 0.013 0.000 0.752 71 L CB -0.584 41.476 42.059 0.002 0.000 0.899 71 L HN 0.348 nan 8.230 nan 0.000 0.433 72 L N 0.123 121.363 121.223 0.028 0.000 2.046 72 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 72 L C 2.401 179.367 176.870 0.159 0.000 1.077 72 L CA 1.877 56.755 54.840 0.062 0.000 0.747 72 L CB -0.439 41.608 42.059 -0.019 0.000 0.896 72 L HN 0.092 nan 8.230 nan 0.000 0.432 73 K N -0.751 119.727 120.400 0.129 0.000 2.288 73 K HA -0.064 4.255 4.320 -0.000 0.000 0.201 73 K C 1.511 178.181 176.600 0.116 0.000 1.048 73 K CA 0.893 57.293 56.287 0.187 0.000 0.956 73 K CB 0.054 32.632 32.500 0.129 0.000 0.746 73 K HN 0.299 nan 8.250 nan 0.000 0.461 74 K N -0.494 119.953 120.400 0.078 0.000 2.372 74 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 74 K C 0.596 177.222 176.600 0.044 0.000 1.022 74 K CA 0.351 56.665 56.287 0.046 0.000 1.125 74 K CB 1.050 33.568 32.500 0.030 0.000 0.855 74 K HN 0.257 nan 8.250 nan 0.000 0.524 75 G N 0.687 109.527 108.800 0.068 0.000 2.162 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 75 G C 0.808 175.737 174.900 0.048 0.000 0.976 75 G CA 0.473 45.609 45.100 0.059 0.000 0.655 75 G HN 0.154 nan 8.290 nan 0.000 0.533 76 V N 0.054 119.993 119.914 0.043 0.000 2.446 76 V HA 0.473 4.592 4.120 -0.000 0.000 0.244 76 V C 1.890 178.002 176.094 0.030 0.000 1.039 76 V CA 2.054 64.372 62.300 0.030 0.000 1.045 76 V CB -0.269 31.567 31.823 0.021 0.000 0.681 76 V HN 1.175 nan 8.190 nan 0.000 0.459 77 A N -0.178 122.662 122.820 0.034 0.000 2.306 77 A HA 0.421 4.741 4.320 -0.000 0.000 0.330 77 A C 0.573 178.190 177.584 0.056 0.000 1.146 77 A CA -0.390 51.664 52.037 0.028 0.000 0.827 77 A CB 0.641 19.645 19.000 0.008 0.000 1.178 77 A HN 0.296 nan 8.150 nan 0.000 0.490 78 D N 0.127 120.557 120.400 0.049 0.000 2.271 78 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 78 D C -0.021 176.334 176.300 0.092 0.000 0.967 78 D CA 1.452 55.501 54.000 0.081 0.000 0.867 78 D CB 0.331 41.165 40.800 0.056 0.000 0.960 78 D HN 0.483 nan 8.370 nan 0.000 0.509 79 I N 0.116 120.714 120.570 0.046 0.000 2.722 79 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 79 I C -0.769 175.339 176.117 -0.016 0.000 1.267 79 I CA -0.793 60.530 61.300 0.038 0.000 1.036 79 I CB 2.410 40.440 38.000 0.050 0.000 1.281 79 I HN -0.210 nan 8.210 nan 0.000 0.423 83 S N 0.055 115.635 115.700 -0.199 0.000 2.581 83 S HA 0.583 5.053 4.470 -0.000 0.000 0.245 83 S C 0.162 174.712 174.600 -0.084 0.000 1.115 83 S CA -0.720 57.417 58.200 -0.105 0.000 1.093 83 S CB -0.601 62.551 63.200 -0.081 0.000 0.853 83 S HN 1.145 nan 8.310 nan 0.000 0.479 84 R N -1.336 119.058 120.500 -0.177 0.000 2.687 84 R HA 0.461 4.801 4.340 -0.000 0.000 0.265 84 R C -1.919 174.245 176.300 -0.226 0.000 1.048 84 R CA -0.935 55.049 56.100 -0.193 0.000 0.884 84 R CB 0.119 30.370 30.300 -0.083 0.000 1.258 84 R HN 0.068 nan 8.270 nan 0.000 0.469 85 Y N 1.065 121.351 120.300 -0.024 0.000 2.379 85 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 85 Y C 0.619 176.489 175.900 -0.050 0.000 1.238 85 Y CA -0.367 57.711 58.100 -0.036 0.000 1.405 85 Y CB 0.480 38.932 38.460 -0.012 0.000 1.310 85 Y HN 0.349 nan 8.280 nan 0.000 0.569 86 L N 1.923 123.220 121.223 0.124 0.000 2.397 86 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 86 L C 0.789 177.681 176.870 0.036 0.000 1.148 86 L CA -0.203 54.658 54.840 0.035 0.000 0.825 86 L CB 0.416 42.478 42.059 0.006 0.000 1.117 86 L HN 0.831 nan 8.230 nan 0.000 0.456 87 T N -1.084 113.476 114.554 0.009 0.000 2.802 87 T HA 0.064 4.414 4.350 -0.000 0.000 0.305 87 T C 1.088 175.787 174.700 -0.003 0.000 1.053 87 T CA -0.289 61.812 62.100 0.002 0.000 1.058 87 T CB 0.420 69.282 68.868 -0.008 0.000 0.988 87 T HN 0.706 nan 8.240 nan 0.000 0.539 88 E N 0.401 120.597 120.200 -0.005 0.000 2.097 88 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 88 E C 2.334 178.932 176.600 -0.004 0.000 1.000 88 E CA 1.801 58.197 56.400 -0.006 0.000 0.804 88 E CB -0.252 29.444 29.700 -0.008 0.000 0.740 88 E HN 0.851 nan 8.360 nan 0.000 0.454 89 S N 0.087 115.785 115.700 -0.004 0.000 2.371 89 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 89 S C 1.743 176.342 174.600 -0.001 0.000 1.029 89 S CA 1.147 59.345 58.200 -0.002 0.000 0.978 89 S CB -0.252 62.945 63.200 -0.004 0.000 0.833 89 S HN 0.265 nan 8.310 nan 0.000 0.466 90 E N 1.962 122.159 120.200 -0.006 0.000 2.204 90 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 90 E C 1.054 177.651 176.600 -0.004 0.000 0.990 90 E CA 0.607 57.002 56.400 -0.009 0.000 0.821 90 E CB -0.335 29.352 29.700 -0.023 0.000 0.750 90 E HN 0.725 nan 8.360 nan 0.000 0.477 91 A N 1.171 123.990 122.820 -0.002 0.000 2.425 91 A HA 0.137 4.457 4.320 -0.000 0.000 0.242 91 A C -0.034 177.559 177.584 0.014 0.000 1.077 91 A CA 0.317 52.354 52.037 -0.001 0.000 0.781 91 A CB 0.466 19.465 19.000 -0.002 0.000 1.020 91 A HN 0.088 nan 8.150 nan 0.000 0.494 92 Q N -0.054 119.758 119.800 0.020 0.000 2.352 92 Q HA 0.166 4.506 4.340 -0.000 0.000 0.270 92 Q C -0.307 175.721 176.000 0.046 0.000 1.006 92 Q CA -0.918 54.914 55.803 0.048 0.000 0.880 92 Q CB 1.685 30.482 28.738 0.098 0.000 1.392 92 Q HN 0.841 nan 8.270 nan 0.000 0.401 93 N N 0.025 118.753 118.700 0.046 0.000 2.309 93 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 93 N C 1.416 176.961 175.510 0.059 0.000 1.018 93 N CA 1.221 54.295 53.050 0.041 0.000 0.876 93 N CB -0.088 38.418 38.487 0.031 0.000 0.972 93 N HN 0.500 nan 8.380 nan 0.000 0.434 94 T N 0.350 114.958 114.554 0.091 0.000 3.085 94 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 94 T C 0.566 175.371 174.700 0.176 0.000 1.127 94 T CA -0.145 62.038 62.100 0.139 0.000 1.103 94 T CB -0.215 68.750 68.868 0.162 0.000 0.921 94 T HN 0.064 nan 8.240 nan 0.000 0.510 95 L N 2.914 124.184 121.223 0.079 0.000 2.361 95 L HA 0.265 4.605 4.340 -0.000 0.000 0.278 95 L C 0.518 177.352 176.870 -0.059 0.000 1.113 95 L CA -0.568 54.198 54.840 -0.123 0.000 0.849 95 L CB 0.523 42.471 42.059 -0.186 0.000 1.155 95 L HN 0.376 nan 8.230 nan 0.000 0.452 96 H N 3.533 122.476 119.070 -0.211 0.000 2.646 96 H HA 0.233 4.789 4.556 -0.000 0.000 0.325 96 H C -0.733 174.592 175.328 -0.005 0.000 1.075 96 H CA -0.424 55.559 56.048 -0.108 0.000 1.421 96 H CB 1.195 30.849 29.762 -0.180 0.000 1.461 96 H HN 0.634 nan 8.280 nan 0.000 0.525 97 T N 3.711 118.013 114.554 -0.420 0.000 2.841 97 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 97 T C -0.670 173.808 174.700 -0.370 0.000 1.000 97 T CA -0.872 61.025 62.100 -0.338 0.000 0.977 97 T CB 1.128 69.888 68.868 -0.179 0.000 0.979 97 T HN 0.472 nan 8.240 nan 0.000 0.446 98 F N -0.534 119.202 119.950 -0.357 0.000 2.620 98 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 98 F C -0.662 175.057 175.800 -0.135 0.000 1.069 98 F CA -1.141 56.733 58.000 -0.210 0.000 0.953 98 F CB 1.159 40.076 39.000 -0.138 0.000 1.322 98 F HN 0.483 nan 8.300 nan 0.000 0.479 99 T N 3.547 118.092 114.554 -0.014 0.000 2.733 99 T HA 0.254 4.603 4.350 -0.000 0.000 0.294 99 T C 0.713 175.368 174.700 -0.075 0.000 0.956 99 T CA -0.270 61.724 62.100 -0.177 0.000 0.987 99 T CB 1.298 70.081 68.868 -0.142 0.000 0.920 99 T HN 0.749 nan 8.240 nan 0.000 0.470 100 L N 3.664 124.747 121.223 -0.233 0.000 2.131 100 L HA 0.489 4.828 4.340 -0.000 0.000 0.206 100 L C 0.757 177.576 176.870 -0.084 0.000 1.087 100 L CA 1.274 56.066 54.840 -0.080 0.000 0.767 100 L CB -0.262 41.703 42.059 -0.157 0.000 0.917 100 L HN 0.804 nan 8.230 nan 0.000 0.441 101 A N -2.928 119.756 122.820 -0.228 0.000 2.540 101 A HA 0.541 4.861 4.320 -0.000 0.000 0.291 101 A C -1.681 175.525 177.584 -0.630 0.000 1.083 101 A CA -0.597 51.276 52.037 -0.274 0.000 0.650 101 A CB 0.138 18.995 19.000 -0.238 0.000 1.292 101 A HN -0.040 nan 8.150 nan 0.000 0.435 102 F N 0.152 119.926 119.950 -0.294 0.000 2.579 102 F HA 0.687 5.214 4.527 -0.000 0.000 0.324 102 F C 0.234 175.771 175.800 -0.439 0.000 1.058 102 F CA 0.001 57.796 58.000 -0.340 0.000 0.944 102 F CB 2.328 41.239 39.000 -0.148 0.000 1.245 102 F HN 0.759 nan 8.300 nan 0.000 0.477 103 D N -0.517 119.755 120.400 -0.213 0.000 2.758 103 D HA 0.780 5.420 4.640 -0.000 0.000 0.279 103 D C -0.742 175.609 176.300 0.085 0.000 1.111 103 D CA -0.467 53.507 54.000 -0.045 0.000 1.109 103 D CB 2.230 43.025 40.800 -0.009 0.000 1.428 103 D HN 0.747 nan 8.370 nan 0.000 0.586 104 G N -0.727 108.137 108.800 0.107 0.000 2.649 104 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 104 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 104 G C -1.704 173.293 174.900 0.161 0.000 1.426 104 G CA -0.660 44.536 45.100 0.160 0.000 0.794 104 G HN 0.423 nan 8.290 nan 0.000 0.483 105 L N 0.244 121.592 121.223 0.209 0.000 2.346 105 L HA 0.765 5.104 4.340 -0.000 0.000 0.276 105 L C 0.224 177.233 176.870 0.233 0.000 1.006 105 L CA -1.078 53.873 54.840 0.186 0.000 0.817 105 L CB 2.130 44.279 42.059 0.148 0.000 1.272 105 L HN 0.708 nan 8.230 nan 0.000 0.421 106 A N 3.801 126.719 122.820 0.163 0.000 2.318 106 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 106 A C -0.465 177.213 177.584 0.157 0.000 1.170 106 A CA -0.581 51.547 52.037 0.152 0.000 0.810 106 A CB 0.790 19.829 19.000 0.066 0.000 1.198 106 A HN 0.483 nan 8.150 nan 0.000 0.484 107 I N 3.513 124.200 120.570 0.196 0.000 2.416 107 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 107 I C 0.363 176.579 176.117 0.165 0.000 1.051 107 I CA -0.044 61.374 61.300 0.197 0.000 1.375 107 I CB 0.489 38.655 38.000 0.276 0.000 1.407 107 I HN 0.455 nan 8.210 nan 0.000 0.516 108 V N 6.200 126.196 119.914 0.137 0.000 2.628 108 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 108 V C -0.180 175.973 176.094 0.098 0.000 1.045 108 V CA -0.718 61.635 62.300 0.088 0.000 0.905 108 V CB 1.641 33.486 31.823 0.036 0.000 0.997 108 V HN 0.564 nan 8.190 nan 0.000 0.436 109 V N 0.548 120.488 119.914 0.042 0.000 3.155 109 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 109 V C 0.020 176.081 176.094 -0.054 0.000 1.162 109 V CA -0.945 61.347 62.300 -0.012 0.000 1.048 109 V CB 1.894 33.637 31.823 -0.133 0.000 1.092 109 V HN 1.071 nan 8.190 nan 0.000 0.447 110 N N 0.625 119.270 118.700 -0.091 0.000 2.492 110 N HA 0.030 4.770 4.740 -0.000 0.000 0.260 110 N C 0.709 176.157 175.510 -0.104 0.000 1.215 110 N CA 0.251 53.249 53.050 -0.085 0.000 0.923 110 N CB 1.686 40.124 38.487 -0.081 0.000 1.092 110 N HN 0.918 nan 8.380 nan 0.000 0.448 111 Q N 3.290 123.045 119.800 -0.074 0.000 2.297 111 Q HA -0.038 4.302 4.340 -0.000 0.000 0.208 111 Q C 1.499 177.452 176.000 -0.078 0.000 0.981 111 Q CA 1.803 57.565 55.803 -0.068 0.000 0.876 111 Q CB -0.235 28.473 28.738 -0.049 0.000 0.921 111 Q HN 0.720 nan 8.270 nan 0.000 0.446 112 A N 0.076 122.845 122.820 -0.085 0.000 2.119 112 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 112 A C 0.951 178.453 177.584 -0.136 0.000 1.153 112 A CA 0.286 52.270 52.037 -0.089 0.000 0.692 112 A CB -0.393 18.563 19.000 -0.073 0.000 0.799 112 A HN 0.317 nan 8.150 nan 0.000 0.458 113 N N 0.639 119.218 118.700 -0.203 0.000 2.442 113 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 113 N C -2.042 173.336 175.510 -0.220 0.000 1.138 113 N CA -1.861 50.998 53.050 -0.319 0.000 0.956 113 N CB 1.352 39.521 38.487 -0.531 0.000 1.067 113 N HN 0.010 nan 8.380 nan 0.000 0.474 114 P HA -0.039 nan 4.420 nan 0.000 0.233 114 P C 0.193 177.449 177.300 -0.074 0.000 1.167 114 P CA 0.286 63.329 63.100 -0.095 0.000 0.770 114 P CB 0.247 31.913 31.700 -0.057 0.000 0.837 115 V N 1.622 121.473 119.914 -0.106 0.000 2.599 115 V HA -0.009 4.111 4.120 -0.000 0.000 0.300 115 V C 1.776 177.864 176.094 -0.010 0.000 1.034 115 V CA 1.571 63.854 62.300 -0.029 0.000 1.115 115 V CB 0.229 32.047 31.823 -0.007 0.000 0.934 115 V HN 0.246 nan 8.190 nan 0.000 0.485 116 T N 0.193 114.765 114.554 0.030 0.000 3.040 116 T HA 0.265 4.615 4.350 -0.000 0.000 0.266 116 T C 0.302 175.046 174.700 0.073 0.000 1.005 116 T CA -0.106 62.016 62.100 0.037 0.000 0.906 116 T CB -0.067 68.816 68.868 0.024 0.000 1.082 116 T HN 0.577 nan 8.240 nan 0.000 0.531 117 N N 0.010 118.768 118.700 0.097 0.000 2.710 117 N HA 0.479 5.219 4.740 -0.000 0.000 0.257 117 N C -2.262 173.332 175.510 0.141 0.000 1.140 117 N CA -0.664 52.456 53.050 0.115 0.000 0.953 117 N CB 1.344 39.873 38.487 0.070 0.000 1.664 117 N HN 0.190 nan 8.380 nan 0.000 0.497 118 L N 1.735 123.057 121.223 0.165 0.000 2.385 118 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 118 L C 0.409 177.288 176.870 0.016 0.000 0.990 118 L CA -0.971 53.970 54.840 0.168 0.000 0.821 118 L CB 2.030 44.268 42.059 0.297 0.000 1.279 118 L HN 0.739 nan 8.230 nan 0.000 0.412 119 T N -1.713 112.827 114.554 -0.022 0.000 2.828 119 T HA 0.163 4.513 4.350 -0.000 0.000 0.290 119 T C 1.145 175.767 174.700 -0.130 0.000 1.019 119 T CA -0.435 61.566 62.100 -0.165 0.000 1.031 119 T CB 1.409 70.229 68.868 -0.080 0.000 1.001 119 T HN 0.718 nan 8.240 nan 0.000 0.531 120 R N 0.587 120.917 120.500 -0.283 0.000 2.119 120 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 120 R C 1.961 178.359 176.300 0.163 0.000 1.146 120 R CA 2.252 58.384 56.100 0.053 0.000 0.962 120 R CB -0.408 29.918 30.300 0.044 0.000 0.863 120 R HN 0.815 nan 8.270 nan 0.000 0.442 121 E N 0.382 120.631 120.200 0.081 0.000 2.077 121 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 121 E C 2.131 178.842 176.600 0.184 0.000 0.989 121 E CA 1.500 57.973 56.400 0.122 0.000 0.800 121 E CB -0.094 29.641 29.700 0.058 0.000 0.746 121 E HN 0.485 nan 8.360 nan 0.000 0.452 122 Q N -0.132 119.754 119.800 0.143 0.000 2.030 122 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 122 Q C 2.189 178.308 176.000 0.199 0.000 0.986 122 Q CA 1.266 57.157 55.803 0.146 0.000 0.843 122 Q CB -0.279 28.539 28.738 0.133 0.000 0.904 122 Q HN 0.196 nan 8.270 nan 0.000 0.420 123 L N -0.203 121.190 121.223 0.283 0.000 2.046 123 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 123 L C 2.185 179.258 176.870 0.339 0.000 1.077 123 L CA 1.736 56.796 54.840 0.367 0.000 0.747 123 L CB -0.675 41.678 42.059 0.491 0.000 0.896 123 L HN 0.235 nan 8.230 nan 0.000 0.432 124 Y N -0.020 120.382 120.300 0.171 0.000 2.200 124 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 124 Y C 2.283 178.247 175.900 0.107 0.000 1.137 124 Y CA 1.673 59.841 58.100 0.112 0.000 1.163 124 Y CB -0.813 37.681 38.460 0.056 0.000 0.988 124 Y HN 0.182 nan 8.280 nan 0.000 0.518 125 G N 0.671 109.533 108.800 0.103 0.000 2.469 125 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 125 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 125 G C 1.707 176.551 174.900 -0.094 0.000 1.150 125 G CA 1.490 46.584 45.100 -0.011 0.000 0.763 125 G HN 0.504 nan 8.290 nan 0.000 0.561 126 I N -0.940 119.609 120.570 -0.036 0.000 2.113 126 I HA -0.162 4.008 4.170 -0.000 0.000 0.238 126 I C 2.436 178.459 176.117 -0.157 0.000 1.070 126 I CA 1.115 62.342 61.300 -0.122 0.000 1.332 126 I CB -0.347 37.590 38.000 -0.106 0.000 1.044 126 I HN 0.095 nan 8.210 nan 0.000 0.402 127 Y N 0.860 121.123 120.300 -0.063 0.000 2.333 127 Y HA -0.262 4.288 4.550 -0.000 0.000 0.290 127 Y C 2.464 178.284 175.900 -0.133 0.000 1.144 127 Y CA 1.476 59.556 58.100 -0.034 0.000 1.228 127 Y CB -0.281 38.250 38.460 0.118 0.000 0.985 127 Y HN 0.067 nan 8.280 nan 0.000 0.542 128 K N 0.032 120.306 120.400 -0.210 0.000 2.211 128 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 128 K C 1.480 177.989 176.600 -0.152 0.000 1.050 128 K CA 1.221 57.352 56.287 -0.260 0.000 0.945 128 K CB -0.321 31.873 32.500 -0.510 0.000 0.732 128 K HN 0.295 nan 8.250 nan 0.000 0.451 129 G N -0.306 108.402 108.800 -0.154 0.000 2.159 129 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.227 129 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.227 129 G C 0.651 175.486 174.900 -0.108 0.000 0.986 129 G CA 0.503 45.526 45.100 -0.128 0.000 0.651 129 G HN 0.449 nan 8.290 nan 0.000 0.523 130 Q N -0.589 119.147 119.800 -0.107 0.000 2.212 130 Q HA 0.324 4.664 4.340 -0.000 0.000 0.199 130 Q C 1.143 177.102 176.000 -0.068 0.000 0.950 130 Q CA 0.729 56.490 55.803 -0.068 0.000 0.863 130 Q CB 0.586 29.302 28.738 -0.037 0.000 0.944 130 Q HN 0.646 nan 8.270 nan 0.000 0.465 131 I N 1.781 122.294 120.570 -0.095 0.000 2.328 131 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 131 I C 0.556 176.566 176.117 -0.179 0.000 1.012 131 I CA -0.153 61.082 61.300 -0.108 0.000 1.195 131 I CB 1.554 39.497 38.000 -0.095 0.000 1.350 131 I HN 0.127 nan 8.210 nan 0.000 0.464 132 T N 0.733 115.192 114.554 -0.159 0.000 3.023 132 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 132 T C 0.550 175.126 174.700 -0.206 0.000 1.038 132 T CA -0.190 61.801 62.100 -0.182 0.000 0.962 132 T CB 0.098 68.897 68.868 -0.115 0.000 1.018 132 T HN 0.446 nan 8.240 nan 0.000 0.521 133 N N -0.658 117.932 118.700 -0.185 0.000 2.249 133 N HA 0.230 4.970 4.740 -0.000 0.000 0.296 133 N C -0.492 174.953 175.510 -0.107 0.000 1.051 133 N CA -0.711 52.260 53.050 -0.130 0.000 0.815 133 N CB 1.633 40.105 38.487 -0.026 0.000 1.487 133 N HN 0.197 nan 8.380 nan 0.000 0.475 134 W N 2.613 123.920 121.300 0.012 0.000 2.387 134 W HA -0.106 4.554 4.660 -0.000 0.000 0.272 134 W C 2.195 178.726 176.519 0.021 0.000 1.224 134 W CA 0.709 58.066 57.345 0.019 0.000 1.210 134 W CB 0.280 29.752 29.460 0.019 0.000 1.125 134 W HN 0.626 nan 8.180 nan 0.000 0.572 135 K N 0.543 121.071 120.400 0.213 0.000 2.211 135 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 135 K C 1.464 178.126 176.600 0.103 0.000 1.050 135 K CA 1.480 57.850 56.287 0.137 0.000 0.945 135 K CB -0.720 31.835 32.500 0.091 0.000 0.732 135 K HN 0.239 nan 8.250 nan 0.000 0.451 136 Q N 1.037 120.884 119.800 0.078 0.000 2.439 136 Q HA -0.053 4.287 4.340 -0.000 0.000 0.211 136 Q C 1.088 177.133 176.000 0.075 0.000 0.978 136 Q CA 1.249 57.085 55.803 0.054 0.000 0.897 136 Q CB 0.200 28.947 28.738 0.016 0.000 0.956 136 Q HN 0.448 nan 8.270 nan 0.000 0.483 137 V N -5.503 114.487 119.914 0.126 0.000 3.017 137 V HA 0.580 4.700 4.120 -0.000 0.000 0.354 137 V C 0.682 176.871 176.094 0.159 0.000 1.389 137 V CA 0.045 62.433 62.300 0.147 0.000 1.163 137 V CB 0.197 32.136 31.823 0.194 0.000 1.178 137 V HN 0.214 nan 8.190 nan 0.000 0.547 138 G N -0.488 108.389 108.800 0.129 0.000 2.141 138 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.242 138 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.242 138 G C 0.592 175.553 174.900 0.102 0.000 0.982 138 G CA 0.234 45.393 45.100 0.099 0.000 0.662 138 G HN 1.406 nan 8.290 nan 0.000 0.527 139 G N -0.565 108.333 108.800 0.162 0.000 2.543 139 G HA2 0.527 4.487 3.960 -0.000 0.000 0.267 139 G HA3 0.527 4.487 3.960 -0.000 0.000 0.267 139 G C 0.201 175.166 174.900 0.108 0.000 1.406 139 G CA -0.340 44.839 45.100 0.132 0.000 1.048 139 G HN 0.284 nan 8.290 nan 0.000 0.548 140 N N 0.230 118.976 118.700 0.077 0.000 2.399 140 N HA 0.133 4.873 4.740 -0.000 0.000 0.250 140 N C -0.627 174.971 175.510 0.145 0.000 1.272 140 N CA -0.215 52.883 53.050 0.079 0.000 0.928 140 N CB 1.054 39.557 38.487 0.027 0.000 1.158 140 N HN 0.445 nan 8.380 nan 0.000 0.463 141 D N 0.824 121.284 120.400 0.099 0.000 2.393 141 D HA 0.133 4.773 4.640 -0.000 0.000 0.232 141 D C -0.832 175.532 176.300 0.107 0.000 1.192 141 D CA 0.150 54.209 54.000 0.098 0.000 0.882 141 D CB -0.182 40.655 40.800 0.061 0.000 1.038 141 D HN 0.348 nan 8.370 nan 0.000 0.499 142 Q N 3.066 122.955 119.800 0.149 0.000 2.507 142 Q HA 0.089 4.429 4.340 -0.000 0.000 0.248 142 Q C -1.380 174.720 176.000 0.166 0.000 0.941 142 Q CA -0.847 55.060 55.803 0.173 0.000 1.003 142 Q CB 1.075 29.952 28.738 0.232 0.000 1.517 142 Q HN 0.333 nan 8.270 nan 0.000 0.443 143 K N 4.439 124.888 120.400 0.082 0.000 2.451 143 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 143 K C -0.492 176.098 176.600 -0.016 0.000 1.020 143 K CA -0.013 56.275 56.287 0.002 0.000 1.008 143 K CB 0.366 32.862 32.500 -0.006 0.000 0.917 143 K HN 0.541 nan 8.250 nan 0.000 0.478 144 I N 3.579 124.023 120.570 -0.210 0.000 2.496 144 I HA 0.071 4.241 4.170 -0.000 0.000 0.285 144 I C 0.304 176.344 176.117 -0.128 0.000 1.080 144 I CA -0.261 60.859 61.300 -0.300 0.000 1.404 144 I CB 1.294 38.874 38.000 -0.699 0.000 1.403 144 I HN 0.615 nan 8.210 nan 0.000 0.539 145 A N 7.074 129.891 122.820 -0.006 0.000 2.252 145 A HA 0.571 4.891 4.320 -0.000 0.000 0.309 145 A C -0.373 177.175 177.584 -0.061 0.000 1.285 145 A CA -0.477 51.546 52.037 -0.023 0.000 0.900 145 A CB 0.519 19.536 19.000 0.028 0.000 1.157 145 A HN 0.485 nan 8.150 nan 0.000 0.536 146 V N 4.125 123.952 119.914 -0.145 0.000 2.385 146 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 146 V C -0.072 175.943 176.094 -0.131 0.000 1.043 146 V CA -0.244 61.897 62.300 -0.265 0.000 0.906 146 V CB 0.998 32.582 31.823 -0.398 0.000 0.995 146 V HN 0.592 nan 8.190 nan 0.000 0.467 147 V N 4.161 124.042 119.914 -0.055 0.000 2.495 147 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 147 V C 0.124 176.254 176.094 0.060 0.000 1.031 147 V CA -0.230 62.068 62.300 -0.004 0.000 0.871 147 V CB 1.762 33.564 31.823 -0.034 0.000 0.988 147 V HN 0.906 nan 8.190 nan 0.000 0.432 148 T N 3.606 118.180 114.554 0.033 0.000 2.773 148 T HA 0.582 4.931 4.350 -0.000 0.000 0.278 148 T C -0.316 174.315 174.700 -0.115 0.000 1.011 148 T CA -0.693 61.428 62.100 0.035 0.000 1.014 148 T CB 1.702 70.762 68.868 0.320 0.000 1.293 148 T HN 0.572 nan 8.240 nan 0.000 0.554 149 R N 1.505 121.970 120.500 -0.058 0.000 2.606 149 R HA 0.351 4.691 4.340 -0.000 0.000 0.249 149 R C 0.215 176.505 176.300 -0.018 0.000 1.127 149 R CA -0.702 55.361 56.100 -0.063 0.000 1.133 149 R CB 0.349 30.624 30.300 -0.043 0.000 1.243 149 R HN 0.816 nan 8.270 nan 0.000 0.558 150 E N 0.388 120.565 120.200 -0.038 0.000 2.418 150 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 150 E C 0.312 176.862 176.600 -0.083 0.000 1.070 150 E CA 0.354 56.728 56.400 -0.043 0.000 0.931 150 E CB 0.555 30.235 29.700 -0.034 0.000 0.954 150 E HN 0.561 nan 8.360 nan 0.000 0.439 151 A N 3.097 125.870 122.820 -0.078 0.000 2.076 151 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 151 A C 1.933 179.361 177.584 -0.260 0.000 1.160 151 A CA 1.783 53.740 52.037 -0.134 0.000 0.653 151 A CB -0.565 18.406 19.000 -0.049 0.000 0.801 151 A HN 0.706 nan 8.150 nan 0.000 0.455 152 S N -0.911 114.698 115.700 -0.152 0.000 2.614 152 S HA 0.246 4.716 4.470 -0.000 0.000 0.230 152 S C 0.579 175.114 174.600 -0.109 0.000 0.952 152 S CA 0.334 58.480 58.200 -0.089 0.000 0.949 152 S CB -0.460 62.758 63.200 0.031 0.000 0.786 152 S HN 0.370 nan 8.310 nan 0.000 0.478 153 S N 0.834 116.400 115.700 -0.223 0.000 2.474 153 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 153 S C 1.425 175.993 174.600 -0.054 0.000 1.227 153 S CA -0.170 57.979 58.200 -0.085 0.000 1.050 153 S CB 0.611 63.791 63.200 -0.034 0.000 0.939 153 S HN 0.493 nan 8.310 nan 0.000 0.490 154 G N 3.740 112.631 108.800 0.151 0.000 2.443 154 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 154 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 154 G C 1.261 176.283 174.900 0.202 0.000 1.131 154 G CA 1.128 46.391 45.100 0.273 0.000 0.775 154 G HN 0.720 nan 8.290 nan 0.000 0.547 155 T N 0.225 114.881 114.554 0.170 0.000 2.708 155 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 155 T C 2.324 177.150 174.700 0.211 0.000 1.037 155 T CA 1.339 63.563 62.100 0.207 0.000 1.146 155 T CB -0.115 68.904 68.868 0.251 0.000 0.865 155 T HN 0.353 nan 8.240 nan 0.000 0.435 156 R N -0.378 120.258 120.500 0.225 0.000 2.073 156 R HA -0.125 4.214 4.340 -0.000 0.000 0.234 156 R C 2.203 178.559 176.300 0.093 0.000 1.134 156 R CA 1.451 57.656 56.100 0.176 0.000 0.952 156 R CB -0.420 29.956 30.300 0.125 0.000 0.850 156 R HN 0.379 nan 8.270 nan 0.000 0.433 157 Y N 0.636 120.982 120.300 0.076 0.000 2.165 157 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 157 Y C 2.739 178.637 175.900 -0.004 0.000 1.155 157 Y CA 1.714 59.833 58.100 0.031 0.000 1.164 157 Y CB -0.532 37.941 38.460 0.023 0.000 0.978 157 Y HN 0.100 nan 8.280 nan 0.000 0.513 158 S N -0.077 115.721 115.700 0.163 0.000 2.348 158 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 158 S C 1.843 176.431 174.600 -0.021 0.000 1.033 158 S CA 1.352 59.591 58.200 0.066 0.000 1.010 158 S CB -0.894 62.357 63.200 0.086 0.000 0.891 158 S HN 0.442 nan 8.310 nan 0.000 0.442 159 F N 2.489 122.289 119.950 -0.249 0.000 2.043 159 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 159 F C 2.239 177.853 175.800 -0.310 0.000 1.118 159 F CA 1.895 59.625 58.000 -0.450 0.000 1.202 159 F CB -0.608 37.780 39.000 -1.021 0.000 0.965 159 F HN 0.234 nan 8.300 nan 0.000 0.482 160 E N -0.939 119.094 120.200 -0.279 0.000 2.150 160 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 160 E C 2.400 178.892 176.600 -0.180 0.000 0.985 160 E CA 1.106 57.353 56.400 -0.254 0.000 0.814 160 E CB -0.360 29.317 29.700 -0.039 0.000 0.752 160 E HN 0.382 nan 8.360 nan 0.000 0.466 161 S N 0.384 116.018 115.700 -0.109 0.000 2.356 161 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 161 S C 1.150 175.681 174.600 -0.115 0.000 1.032 161 S CA 0.535 58.691 58.200 -0.074 0.000 1.005 161 S CB -0.158 63.030 63.200 -0.020 0.000 0.867 161 S HN 0.039 nan 8.310 nan 0.000 0.449 165 L N 2.944 124.202 121.223 0.058 0.000 3.035 165 L HA 0.373 4.712 4.340 -0.000 0.000 0.232 165 L C 0.867 177.769 176.870 0.053 0.000 1.341 165 L CA 0.201 55.089 54.840 0.079 0.000 1.177 165 L CB 0.112 42.156 42.059 -0.025 0.000 1.555 165 L HN 0.397 nan 8.230 nan 0.000 0.473 166 T N -2.694 111.897 114.554 0.061 0.000 2.887 166 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 166 T C -0.665 174.068 174.700 0.055 0.000 1.087 166 T CA -0.906 61.227 62.100 0.056 0.000 1.009 166 T CB 2.752 71.650 68.868 0.050 0.000 1.203 166 T HN 0.222 nan 8.240 nan 0.000 0.518 167 K N -0.589 119.841 120.400 0.049 0.000 2.509 167 K HA 0.707 5.027 4.320 -0.000 0.000 0.266 167 K C -0.768 175.853 176.600 0.035 0.000 0.987 167 K CA -0.915 55.397 56.287 0.042 0.000 0.868 167 K CB 1.808 34.333 32.500 0.042 0.000 1.421 167 K HN 0.814 nan 8.250 nan 0.000 0.444 168 T N -1.424 113.147 114.554 0.028 0.000 2.928 168 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 168 T C -0.428 174.285 174.700 0.023 0.000 1.008 168 T CA -0.699 61.415 62.100 0.024 0.000 1.057 168 T CB 1.233 70.111 68.868 0.017 0.000 1.018 168 T HN 0.328 nan 8.240 nan 0.000 0.493 169 V N 4.152 124.079 119.914 0.022 0.000 2.524 169 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 169 V C 0.157 176.261 176.094 0.017 0.000 1.035 169 V CA -1.041 61.271 62.300 0.020 0.000 0.867 169 V CB 1.130 32.967 31.823 0.023 0.000 1.004 169 V HN 1.035 nan 8.190 nan 0.000 0.426 170 K N 3.433 123.841 120.400 0.014 0.000 1.824 170 K HA -0.242 4.078 4.320 -0.000 0.000 0.120 170 K C 0.899 177.506 176.600 0.011 0.000 1.268 170 K CA 2.100 58.394 56.287 0.011 0.000 0.420 170 K CB -0.950 31.557 32.500 0.011 0.000 0.586 170 K HN 1.081 nan 8.250 nan 0.000 0.907 171 D N 2.351 122.757 120.400 0.009 0.000 2.358 171 D HA 0.071 4.710 4.640 -0.000 0.000 0.224 171 D C 0.248 176.553 176.300 0.008 0.000 1.123 171 D CA 0.238 54.242 54.000 0.008 0.000 0.833 171 D CB 0.051 40.854 40.800 0.006 0.000 0.946 171 D HN 0.246 nan 8.370 nan 0.000 0.505 172 R N -0.078 120.429 120.500 0.013 0.000 2.787 172 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 172 R C -0.279 176.034 176.300 0.021 0.000 0.993 172 R CA -0.805 55.305 56.100 0.016 0.000 0.993 172 R CB 1.938 32.251 30.300 0.021 0.000 1.155 172 R HN 0.022 nan 8.270 nan 0.000 0.486 173 E N 1.826 122.041 120.200 0.025 0.000 2.171 173 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 173 E C -1.143 175.491 176.600 0.057 0.000 0.916 173 E CA -0.733 55.688 56.400 0.035 0.000 0.774 173 E CB 1.810 31.526 29.700 0.026 0.000 1.128 173 E HN 0.419 nan 8.360 nan 0.000 0.403 174 V N 0.638 120.589 119.914 0.061 0.000 3.102 174 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 174 V C -0.029 176.112 176.094 0.078 0.000 1.135 174 V CA -1.014 61.332 62.300 0.076 0.000 1.022 174 V CB 1.541 33.399 31.823 0.059 0.000 1.056 174 V HN 0.618 nan 8.190 nan 0.000 0.436 175 S N 0.221 115.971 115.700 0.083 0.000 2.549 175 S HA 0.105 4.575 4.470 -0.000 0.000 0.286 175 S C 0.411 175.048 174.600 0.062 0.000 1.314 175 S CA 0.669 58.915 58.200 0.076 0.000 1.062 175 S CB 0.156 63.401 63.200 0.075 0.000 0.865 175 S HN 1.085 nan 8.310 nan 0.000 0.498 176 D N 3.277 123.713 120.400 0.060 0.000 2.424 176 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 176 D C 0.204 176.526 176.300 0.037 0.000 1.150 176 D CA -0.211 53.816 54.000 0.046 0.000 0.831 176 D CB 0.252 41.083 40.800 0.052 0.000 0.981 176 D HN 0.339 nan 8.370 nan 0.000 0.500 177 V N 1.062 121.017 119.914 0.069 0.000 2.788 177 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 177 V C 0.533 176.652 176.094 0.041 0.000 1.069 177 V CA -0.105 62.254 62.300 0.098 0.000 1.173 177 V CB 0.269 32.202 31.823 0.183 0.000 0.925 177 V HN 0.389 nan 8.190 nan 0.000 0.492 178 A N 8.118 130.941 122.820 0.006 0.000 2.608 178 A HA 0.071 4.391 4.320 -0.000 0.000 0.246 178 A C -1.026 176.550 177.584 -0.012 0.000 0.998 178 A CA 0.216 52.234 52.037 -0.031 0.000 0.796 178 A CB -0.589 18.366 19.000 -0.076 0.000 0.895 178 A HN 0.885 nan 8.150 nan 0.000 0.508 179 P HA -0.089 nan 4.420 nan 0.000 0.225 179 P C 1.155 178.448 177.300 -0.011 0.000 1.148 179 P CA 1.843 64.939 63.100 -0.006 0.000 0.779 179 P CB -0.027 31.669 31.700 -0.008 0.000 0.780 180 T N -4.540 109.999 114.554 -0.025 0.000 3.105 180 T HA 0.514 4.864 4.350 -0.000 0.000 0.253 180 T C 0.826 175.506 174.700 -0.034 0.000 1.047 180 T CA -0.405 61.677 62.100 -0.029 0.000 0.944 180 T CB -0.432 68.414 68.868 -0.038 0.000 1.016 180 T HN 0.026 nan 8.240 nan 0.000 0.544 181 A N 1.466 124.268 122.820 -0.029 0.000 2.466 181 A HA 0.583 4.903 4.320 -0.000 0.000 0.238 181 A C 0.055 177.632 177.584 -0.011 0.000 1.074 181 A CA -0.259 51.762 52.037 -0.027 0.000 0.774 181 A CB -0.026 18.980 19.000 0.009 0.000 1.015 181 A HN 0.598 nan 8.150 nan 0.000 0.498 182 L N 1.840 123.054 121.223 -0.014 0.000 2.309 182 L HA 0.441 4.781 4.340 -0.000 0.000 0.282 182 L C -0.454 176.411 176.870 -0.008 0.000 1.036 182 L CA -0.680 54.154 54.840 -0.011 0.000 0.806 182 L CB 1.827 43.877 42.059 -0.016 0.000 1.220 182 L HN 0.436 nan 8.230 nan 0.000 0.429 183 V N 4.003 123.912 119.914 -0.010 0.000 2.407 183 V HA 0.439 4.558 4.120 -0.000 0.000 0.278 183 V C 0.097 176.172 176.094 -0.031 0.000 1.037 183 V CA -0.549 61.741 62.300 -0.017 0.000 0.900 183 V CB 1.713 33.531 31.823 -0.009 0.000 0.983 183 V HN 0.539 nan 8.190 nan 0.000 0.459 184 V N 2.445 122.326 119.914 -0.054 0.000 3.103 184 V HA 0.695 4.815 4.120 -0.000 0.000 0.318 184 V C 0.368 176.428 176.094 -0.056 0.000 1.114 184 V CA -0.632 61.635 62.300 -0.054 0.000 1.020 184 V CB 2.225 34.006 31.823 -0.069 0.000 1.085 184 V HN 0.800 nan 8.190 nan 0.000 0.446 185 N N 0.176 118.850 118.700 -0.043 0.000 2.200 185 N HA 0.221 4.961 4.740 -0.000 0.000 0.224 185 N C -0.116 175.376 175.510 -0.031 0.000 1.179 185 N CA 0.480 53.510 53.050 -0.033 0.000 0.877 185 N CB 0.461 38.936 38.487 -0.020 0.000 1.072 185 N HN 1.170 nan 8.380 nan 0.000 0.519 186 S N -1.622 114.052 115.700 -0.043 0.000 2.565 186 S HA 0.292 4.762 4.470 -0.000 0.000 0.269 186 S C 0.200 174.767 174.600 -0.055 0.000 1.153 186 S CA -0.829 57.350 58.200 -0.035 0.000 0.835 186 S CB 1.189 64.377 63.200 -0.020 0.000 1.122 186 S HN -0.046 nan 8.310 nan 0.000 0.462 187 N N 1.207 119.882 118.700 -0.041 0.000 2.094 187 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 187 N C 1.019 176.499 175.510 -0.050 0.000 1.023 187 N CA 1.614 54.634 53.050 -0.049 0.000 0.857 187 N CB -0.328 38.151 38.487 -0.014 0.000 1.013 187 N HN 0.686 nan 8.380 nan 0.000 0.426 192 T N 2.424 116.924 114.554 -0.090 0.000 2.788 192 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 192 T C 1.622 176.266 174.700 -0.093 0.000 1.044 192 T CA 1.300 63.320 62.100 -0.133 0.000 1.139 192 T CB -0.087 68.730 68.868 -0.084 0.000 0.867 192 T HN 0.037 nan 8.240 nan 0.000 0.454 193 L N 1.129 122.336 121.223 -0.026 0.000 2.046 193 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 193 L C 2.425 179.308 176.870 0.023 0.000 1.077 193 L CA 1.415 56.268 54.840 0.021 0.000 0.747 193 L CB -0.525 41.537 42.059 0.006 0.000 0.896 193 L HN 0.060 nan 8.230 nan 0.000 0.432 194 V N 0.229 120.135 119.914 -0.012 0.000 2.343 194 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 194 V C 2.465 178.552 176.094 -0.011 0.000 1.051 194 V CA 1.981 64.280 62.300 -0.002 0.000 1.036 194 V CB -1.016 30.801 31.823 -0.011 0.000 0.654 194 V HN 0.654 nan 8.190 nan 0.000 0.451 195 N N 0.037 118.701 118.700 -0.061 0.000 2.205 195 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 195 N C 1.668 177.156 175.510 -0.036 0.000 1.015 195 N CA 1.811 54.799 53.050 -0.104 0.000 0.862 195 N CB -0.178 38.178 38.487 -0.218 0.000 0.986 195 N HN 0.710 nan 8.380 nan 0.000 0.429 196 H N -1.153 117.908 119.070 -0.014 0.000 2.553 196 H HA 0.252 4.808 4.556 -0.000 0.000 0.265 196 H C -0.224 175.101 175.328 -0.006 0.000 0.964 196 H CA -0.218 55.823 56.048 -0.011 0.000 1.156 196 H CB 0.452 30.207 29.762 -0.010 0.000 1.411 196 H HN 0.126 nan 8.280 nan 0.000 0.558 197 N N 0.638 119.402 118.700 0.107 0.000 2.540 197 N HA 0.010 4.750 4.740 -0.000 0.000 0.275 197 N C 0.652 176.191 175.510 0.048 0.000 1.053 197 N CA 0.098 53.189 53.050 0.070 0.000 0.876 197 N CB 1.933 40.462 38.487 0.070 0.000 1.284 197 N HN 0.227 nan 8.380 nan 0.000 0.518 198 T N -1.391 113.182 114.554 0.031 0.000 2.849 198 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 198 T C 1.604 176.304 174.700 -0.002 0.000 1.066 198 T CA 1.099 63.193 62.100 -0.011 0.000 1.130 198 T CB 0.019 68.877 68.868 -0.016 0.000 0.864 198 T HN 0.496 nan 8.240 nan 0.000 0.481 199 Q N 1.597 121.461 119.800 0.108 0.000 2.432 199 Q HA 0.319 4.659 4.340 -0.000 0.000 0.205 199 Q C 0.952 177.222 176.000 0.449 0.000 0.945 199 Q CA 0.468 56.454 55.803 0.306 0.000 0.924 199 Q CB -0.403 28.475 28.738 0.234 0.000 1.016 199 Q HN 0.629 nan 8.270 nan 0.000 0.503 200 A N 1.397 124.363 122.820 0.244 0.000 2.340 200 A HA 0.525 4.844 4.320 -0.000 0.000 0.268 200 A C -0.603 177.175 177.584 0.324 0.000 1.100 200 A CA -0.492 51.677 52.037 0.221 0.000 0.803 200 A CB 1.369 20.433 19.000 0.106 0.000 1.043 200 A HN 0.194 nan 8.150 nan 0.000 0.488 201 V N 1.730 121.820 119.914 0.292 0.000 2.604 201 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 201 V C 0.319 176.540 176.094 0.212 0.000 1.043 201 V CA 0.611 63.104 62.300 0.321 0.000 0.888 201 V CB 1.750 33.835 31.823 0.438 0.000 0.995 201 V HN 1.458 nan 8.190 nan 0.000 0.429 202 G N 4.572 113.488 108.800 0.194 0.000 2.866 202 G HA2 0.831 4.791 3.960 -0.000 0.000 0.289 202 G HA3 0.831 4.791 3.960 -0.000 0.000 0.289 202 G C -1.496 173.440 174.900 0.059 0.000 1.396 202 G CA -0.592 44.550 45.100 0.070 0.000 0.848 202 G HN 1.175 nan 8.290 nan 0.000 0.515 203 F N -0.802 119.064 119.950 -0.140 0.000 2.591 203 F HA 0.829 5.356 4.527 -0.000 0.000 0.309 203 F C -0.601 175.117 175.800 -0.137 0.000 1.098 203 F CA -1.542 56.317 58.000 -0.235 0.000 0.937 203 F CB 1.548 40.168 39.000 -0.634 0.000 1.250 203 F HN 0.648 nan 8.300 nan 0.000 0.447 204 I N -0.371 120.245 120.570 0.076 0.000 3.095 204 I HA 0.733 4.903 4.170 -0.000 0.000 0.310 204 I C -0.485 175.691 176.117 0.098 0.000 1.196 204 I CA -1.273 60.051 61.300 0.040 0.000 0.985 204 I CB 2.343 40.335 38.000 -0.013 0.000 1.250 204 I HN 0.776 nan 8.210 nan 0.000 0.446 205 S N 2.485 118.236 115.700 0.086 0.000 2.562 205 S HA 0.302 4.772 4.470 -0.000 0.000 0.281 205 S C 0.956 175.581 174.600 0.043 0.000 1.333 205 S CA -0.542 57.711 58.200 0.088 0.000 1.052 205 S CB 0.920 64.178 63.200 0.096 0.000 0.884 205 S HN 0.673 nan 8.310 nan 0.000 0.506 206 I N 2.733 123.322 120.570 0.032 0.000 2.194 206 I HA -0.151 4.019 4.170 -0.000 0.000 0.246 206 I C 2.664 178.756 176.117 -0.042 0.000 1.093 206 I CA 1.593 62.883 61.300 -0.016 0.000 1.355 206 I CB -1.023 36.953 38.000 -0.040 0.000 1.046 206 I HN 0.934 nan 8.210 nan 0.000 0.413 207 G N 0.051 108.820 108.800 -0.052 0.000 2.479 207 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 207 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 207 G C 1.662 176.532 174.900 -0.050 0.000 1.115 207 G CA 1.067 46.120 45.100 -0.078 0.000 0.757 207 G HN 0.540 nan 8.290 nan 0.000 0.560 208 S N -0.562 115.122 115.700 -0.026 0.000 2.548 208 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 208 S C 0.789 175.372 174.600 -0.028 0.000 0.976 208 S CA -0.326 57.862 58.200 -0.021 0.000 0.908 208 S CB 0.158 63.353 63.200 -0.008 0.000 0.781 208 S HN -0.015 nan 8.310 nan 0.000 0.519 209 V N 4.128 124.023 119.914 -0.030 0.000 2.617 209 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 209 V C 0.217 176.289 176.094 -0.037 0.000 1.040 209 V CA 0.467 62.747 62.300 -0.032 0.000 1.149 209 V CB -0.030 31.771 31.823 -0.036 0.000 0.914 209 V HN 0.783 nan 8.190 nan 0.000 0.487 210 D N 3.688 124.067 120.400 -0.036 0.000 2.812 210 D HA 0.308 4.948 4.640 -0.000 0.000 0.318 210 D C 0.165 176.443 176.300 -0.038 0.000 1.234 210 D CA -0.822 53.156 54.000 -0.037 0.000 0.989 210 D CB 0.831 41.608 40.800 -0.037 0.000 1.442 210 D HN 0.050 nan 8.370 nan 0.000 0.537 211 K N -0.253 120.125 120.400 -0.037 0.000 2.555 211 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 211 K C 1.479 178.054 176.600 -0.042 0.000 1.032 211 K CA 0.711 56.976 56.287 -0.037 0.000 1.004 211 K CB -0.264 32.216 32.500 -0.033 0.000 0.804 211 K HN 0.530 nan 8.250 nan 0.000 0.496 212 S N -0.123 115.547 115.700 -0.049 0.000 2.481 212 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 212 S C 1.048 175.612 174.600 -0.061 0.000 0.996 212 S CA 0.153 58.316 58.200 -0.063 0.000 0.942 212 S CB -0.471 62.682 63.200 -0.078 0.000 0.768 212 S HN 0.034 nan 8.310 nan 0.000 0.520 213 V N -2.217 117.668 119.914 -0.049 0.000 3.102 213 V HA 0.638 4.757 4.120 -0.000 0.000 0.312 213 V C -0.837 175.238 176.094 -0.033 0.000 1.135 213 V CA -1.434 60.841 62.300 -0.041 0.000 1.022 213 V CB 1.864 33.666 31.823 -0.034 0.000 1.056 213 V HN 0.127 nan 8.190 nan 0.000 0.436 214 K N 1.834 122.216 120.400 -0.030 0.000 2.316 214 K HA 0.761 5.081 4.320 -0.000 0.000 0.267 214 K C -0.144 176.455 176.600 -0.001 0.000 1.025 214 K CA -0.298 55.974 56.287 -0.024 0.000 0.896 214 K CB 1.238 33.714 32.500 -0.040 0.000 1.124 214 K HN 1.205 nan 8.250 nan 0.000 0.451 215 A N 5.913 128.735 122.820 0.004 0.000 2.362 215 A HA 0.367 4.687 4.320 -0.000 0.000 0.276 215 A C 0.131 177.740 177.584 0.042 0.000 1.153 215 A CA -0.702 51.350 52.037 0.025 0.000 0.813 215 A CB -0.161 18.839 19.000 0.001 0.000 1.081 215 A HN 0.868 nan 8.150 nan 0.000 0.507 216 I N -0.061 120.561 120.570 0.088 0.000 2.822 216 I HA 0.503 4.672 4.170 -0.000 0.000 0.312 216 I C 0.005 176.225 176.117 0.172 0.000 1.011 216 I CA -1.003 60.365 61.300 0.115 0.000 1.105 216 I CB 1.263 39.343 38.000 0.134 0.000 1.291 216 I HN 0.667 nan 8.210 nan 0.000 0.474 217 Q N 1.891 121.791 119.800 0.167 0.000 2.421 217 Q HA 0.257 4.597 4.340 -0.000 0.000 0.255 217 Q C -1.380 174.827 176.000 0.344 0.000 1.013 217 Q CA -0.004 55.938 55.803 0.232 0.000 0.895 217 Q CB 1.101 29.923 28.738 0.141 0.000 1.271 217 Q HN 0.585 nan 8.270 nan 0.000 0.460 218 F N 2.013 122.126 119.950 0.272 0.000 2.427 218 F HA 0.171 4.698 4.527 -0.000 0.000 0.348 218 F C -0.327 175.533 175.800 0.101 0.000 1.125 218 F CA -0.623 57.480 58.000 0.173 0.000 0.989 218 F CB 0.817 39.873 39.000 0.093 0.000 1.165 218 F HN 0.590 nan 8.300 nan 0.000 0.442 219 E N 5.495 125.347 120.200 -0.580 0.000 2.360 219 E HA -0.283 4.066 4.350 -0.000 0.000 0.238 219 E C 0.257 176.786 176.600 -0.117 0.000 1.186 219 E CA 0.952 57.118 56.400 -0.389 0.000 0.719 219 E CB -0.838 28.549 29.700 -0.522 0.000 1.236 219 E HN 0.846 nan 8.360 nan 0.000 0.386 220 K N -4.584 115.798 120.400 -0.030 0.000 3.547 220 K HA -0.225 4.095 4.320 -0.000 0.000 0.309 220 K C 0.230 176.875 176.600 0.074 0.000 1.324 220 K CA 1.480 57.783 56.287 0.026 0.000 0.988 220 K CB -1.909 30.592 32.500 0.003 0.000 1.261 220 K HN 0.459 nan 8.250 nan 0.000 0.444 221 A N 1.753 124.663 122.820 0.150 0.000 2.292 221 A HA 0.455 4.774 4.320 -0.000 0.000 0.319 221 A C -0.093 177.640 177.584 0.249 0.000 1.206 221 A CA -0.569 51.597 52.037 0.215 0.000 0.835 221 A CB 0.633 19.820 19.000 0.310 0.000 1.164 221 A HN 0.091 nan 8.150 nan 0.000 0.505 222 D N 3.714 124.167 120.400 0.088 0.000 2.414 222 D HA 0.214 4.853 4.640 -0.000 0.000 0.242 222 D C -2.161 173.943 176.300 -0.326 0.000 1.129 222 D CA -0.713 53.264 54.000 -0.039 0.000 0.885 222 D CB 0.819 41.584 40.800 -0.058 0.000 1.198 222 D HN 0.299 nan 8.370 nan 0.000 0.437 223 P HA 0.050 nan 4.420 nan 0.000 0.231 223 P C -0.447 176.528 177.300 -0.542 0.000 1.811 223 P CA -0.272 62.220 63.100 -1.013 0.000 1.051 223 P CB -0.228 31.197 31.700 -0.458 0.000 1.951 224 T N -2.464 111.801 114.554 -0.481 0.000 2.924 224 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 224 T C 1.274 175.862 174.700 -0.186 0.000 1.045 224 T CA -0.503 61.446 62.100 -0.251 0.000 1.015 224 T CB 1.182 69.953 68.868 -0.161 0.000 1.103 224 T HN -0.088 nan 8.240 nan 0.000 0.496 225 S N 0.470 116.096 115.700 -0.124 0.000 2.399 225 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 225 S C 1.553 176.103 174.600 -0.083 0.000 1.022 225 S CA 1.653 59.800 58.200 -0.088 0.000 0.983 225 S CB -0.561 62.591 63.200 -0.079 0.000 0.803 225 S HN 0.942 nan 8.310 nan 0.000 0.480 226 D N 1.471 121.822 120.400 -0.081 0.000 2.149 226 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 226 D C 1.684 177.943 176.300 -0.068 0.000 0.972 226 D CA 0.858 54.818 54.000 -0.067 0.000 0.835 226 D CB -0.152 40.616 40.800 -0.053 0.000 0.966 226 D HN 0.149 nan 8.370 nan 0.000 0.476 227 N N -0.116 118.543 118.700 -0.067 0.000 2.331 227 N HA -0.044 4.695 4.740 -0.000 0.000 0.180 227 N C 1.797 177.298 175.510 -0.016 0.000 1.019 227 N CA 0.451 53.486 53.050 -0.024 0.000 0.881 227 N CB -0.039 38.451 38.487 0.006 0.000 0.972 227 N HN 0.385 nan 8.380 nan 0.000 0.435 228 I N 0.762 121.303 120.570 -0.050 0.000 2.286 228 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 228 I C 2.255 178.166 176.117 -0.343 0.000 1.104 228 I CA 0.631 61.861 61.300 -0.117 0.000 1.397 228 I CB -0.255 37.709 38.000 -0.059 0.000 1.072 228 I HN 0.029 nan 8.210 nan 0.000 0.417 229 A N 0.916 123.581 122.820 -0.258 0.000 1.908 229 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 229 A C 2.239 179.603 177.584 -0.366 0.000 1.181 229 A CA 1.796 53.656 52.037 -0.296 0.000 0.627 229 A CB -0.438 18.482 19.000 -0.135 0.000 0.818 229 A HN 0.337 nan 8.150 nan 0.000 0.445 230 K N -1.809 118.475 120.400 -0.194 0.000 2.418 230 K HA 0.022 4.342 4.320 -0.000 0.000 0.195 230 K C -0.390 176.252 176.600 0.071 0.000 1.035 230 K CA 0.472 56.740 56.287 -0.031 0.000 1.003 230 K CB 0.012 32.515 32.500 0.005 0.000 0.793 230 K HN 0.653 nan 8.250 nan 0.000 0.494 231 H N -0.283 118.763 119.070 -0.039 0.000 2.886 231 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 231 H C 0.563 175.892 175.328 0.000 0.000 1.246 231 H CA 1.171 57.191 56.048 -0.045 0.000 1.142 231 H CB -2.167 27.556 29.762 -0.065 0.000 1.358 231 H HN 0.432 nan 8.280 nan 0.000 0.406 232 T N -4.006 110.611 114.554 0.105 0.000 3.001 232 T HA 0.127 4.477 4.350 -0.000 0.000 0.251 232 T C 0.305 175.108 174.700 0.171 0.000 1.040 232 T CA -0.012 62.155 62.100 0.113 0.000 0.985 232 T CB 0.429 69.352 68.868 0.091 0.000 1.011 232 T HN 0.328 nan 8.240 nan 0.000 0.509 233 Y N 1.613 121.935 120.300 0.036 0.000 2.341 233 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 233 Y C 0.974 176.924 175.900 0.084 0.000 0.965 233 Y CA -1.151 56.995 58.100 0.076 0.000 1.108 233 Y CB 1.927 40.416 38.460 0.048 0.000 1.180 233 Y HN -0.102 nan 8.280 nan 0.000 0.458 234 Q N 4.186 123.732 119.800 -0.424 0.000 2.331 234 Q HA 0.137 4.476 4.340 -0.000 0.000 0.203 234 Q C -0.061 175.721 176.000 -0.363 0.000 0.944 234 Q CA 0.655 56.313 55.803 -0.243 0.000 0.892 234 Q CB 0.298 29.048 28.738 0.020 0.000 0.983 234 Q HN 0.629 nan 8.270 nan 0.000 0.482 235 L N 2.218 123.002 121.223 -0.732 0.000 2.536 235 L HA 0.213 4.553 4.340 -0.000 0.000 0.242 235 L C -0.053 176.803 176.870 -0.023 0.000 1.280 235 L CA -0.582 54.035 54.840 -0.372 0.000 1.221 235 L CB -0.251 41.561 42.059 -0.411 0.000 1.449 235 L HN 0.040 nan 8.230 nan 0.000 0.405 236 S N 0.846 116.554 115.700 0.014 0.000 2.689 236 S HA 0.808 5.278 4.470 -0.000 0.000 0.306 236 S C -0.330 174.358 174.600 0.146 0.000 1.104 236 S CA -1.033 57.240 58.200 0.122 0.000 0.973 236 S CB 2.528 65.786 63.200 0.096 0.000 1.121 236 S HN 0.425 nan 8.310 nan 0.000 0.523 237 R N 0.608 121.233 120.500 0.209 0.000 2.604 237 R HA 0.541 4.880 4.340 -0.000 0.000 0.281 237 R C -3.130 173.245 176.300 0.123 0.000 1.020 237 R CA -2.023 54.166 56.100 0.148 0.000 0.899 237 R CB 2.306 32.699 30.300 0.154 0.000 1.205 237 R HN 0.504 nan 8.270 nan 0.000 0.450 238 P HA 0.227 nan 4.420 nan 0.000 0.282 238 P C -0.938 176.253 177.300 -0.180 0.000 1.249 238 P CA -0.322 62.438 63.100 -0.566 0.000 0.806 238 P CB 0.660 31.877 31.700 -0.806 0.000 0.984 239 F N 1.994 121.616 119.950 -0.546 0.000 2.361 239 F HA 0.400 4.927 4.527 -0.000 0.000 0.364 239 F C 0.540 176.056 175.800 -0.473 0.000 1.120 239 F CA -0.993 56.757 58.000 -0.417 0.000 1.102 239 F CB 0.369 39.145 39.000 -0.373 0.000 1.183 239 F HN 0.029 nan 8.300 nan 0.000 0.476 240 L N 4.817 125.870 121.223 -0.283 0.000 2.325 240 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 240 L C -0.543 176.068 176.870 -0.433 0.000 1.023 240 L CA -0.885 53.731 54.840 -0.373 0.000 0.811 240 L CB 2.181 44.065 42.059 -0.292 0.000 1.249 240 L HN 0.234 nan 8.230 nan 0.000 0.431 241 I N 3.741 123.923 120.570 -0.646 0.000 2.465 241 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 241 I C -0.411 175.479 176.117 -0.380 0.000 1.014 241 I CA -0.513 60.436 61.300 -0.586 0.000 1.093 241 I CB 1.836 39.248 38.000 -0.979 0.000 1.267 241 I HN 0.387 nan 8.210 nan 0.000 0.431 242 L N 7.004 128.122 121.223 -0.174 0.000 2.386 242 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 242 L C -0.246 176.658 176.870 0.058 0.000 0.993 242 L CA -0.385 54.403 54.840 -0.087 0.000 0.819 242 L CB 1.763 43.723 42.059 -0.165 0.000 1.294 242 L HN 0.637 nan 8.230 nan 0.000 0.414 243 H N 0.547 119.564 119.070 -0.088 0.000 2.981 243 H HA 0.340 4.896 4.556 -0.000 0.000 0.327 243 H C -1.822 173.438 175.328 -0.114 0.000 1.342 243 H CA -0.950 55.041 56.048 -0.095 0.000 1.123 243 H CB 0.782 30.579 29.762 0.058 0.000 1.851 243 H HN 0.364 nan 8.280 nan 0.000 0.531 244 Y N 1.989 122.262 120.300 -0.046 0.000 2.556 244 Y HA 0.122 4.672 4.550 -0.000 0.000 0.352 244 Y C 1.871 177.655 175.900 -0.193 0.000 1.006 244 Y CA 0.497 58.526 58.100 -0.118 0.000 1.277 244 Y CB 1.102 39.556 38.460 -0.010 0.000 1.136 244 Y HN 0.698 nan 8.280 nan 0.000 0.523 245 S N 0.186 115.762 115.700 -0.206 0.000 2.402 245 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 245 S C 1.255 175.862 174.600 0.011 0.000 1.021 245 S CA 1.423 59.511 58.200 -0.188 0.000 0.974 245 S CB 0.042 63.120 63.200 -0.204 0.000 0.800 245 S HN 0.619 nan 8.310 nan 0.000 0.484 246 D N 2.812 123.235 120.400 0.038 0.000 2.103 246 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 246 D C 0.308 176.633 176.300 0.042 0.000 0.978 246 D CA 0.914 54.935 54.000 0.034 0.000 0.829 246 D CB -0.369 40.448 40.800 0.028 0.000 0.981 246 D HN 0.539 nan 8.370 nan 0.000 0.464 247 N N 0.895 119.629 118.700 0.056 0.000 2.955 247 N HA 0.442 5.182 4.740 -0.000 0.000 0.242 247 N C -0.927 174.641 175.510 0.096 0.000 1.123 247 N CA -0.105 52.974 53.050 0.048 0.000 0.949 247 N CB 1.855 40.343 38.487 0.002 0.000 1.214 247 N HN -0.059 nan 8.380 nan 0.000 0.504 248 A N 1.577 124.459 122.820 0.102 0.000 2.385 248 A HA 0.383 4.703 4.320 -0.000 0.000 0.290 248 A C -0.465 177.181 177.584 0.103 0.000 1.094 248 A CA -0.923 51.199 52.037 0.142 0.000 0.729 248 A CB 0.840 19.958 19.000 0.197 0.000 1.194 248 A HN 0.605 nan 8.150 nan 0.000 0.442 249 D N 1.143 121.600 120.400 0.094 0.000 2.348 249 D HA 0.363 5.002 4.640 -0.000 0.000 0.249 249 D C 0.752 177.100 176.300 0.080 0.000 1.110 249 D CA -0.376 53.669 54.000 0.074 0.000 0.967 249 D CB 0.800 41.638 40.800 0.063 0.000 1.139 249 D HN 0.334 nan 8.370 nan 0.000 0.466 250 E N -0.386 119.857 120.200 0.072 0.000 2.338 250 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 250 E C 1.624 178.286 176.600 0.103 0.000 1.007 250 E CA 1.333 57.781 56.400 0.079 0.000 0.849 250 E CB -0.058 29.682 29.700 0.067 0.000 0.774 250 E HN 0.593 nan 8.360 nan 0.000 0.506 251 Q N -0.916 118.945 119.800 0.102 0.000 2.020 251 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 251 Q C 2.006 178.082 176.000 0.127 0.000 0.974 251 Q CA 1.844 57.724 55.803 0.129 0.000 0.829 251 Q CB -0.027 28.770 28.738 0.099 0.000 0.894 251 Q HN 0.288 nan 8.270 nan 0.000 0.433 252 T N 1.389 115.998 114.554 0.092 0.000 2.720 252 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 252 T C 1.650 176.385 174.700 0.058 0.000 1.037 252 T CA 1.204 63.352 62.100 0.078 0.000 1.144 252 T CB -0.078 68.838 68.868 0.080 0.000 0.864 252 T HN 0.206 nan 8.240 nan 0.000 0.444 253 K N 0.748 121.188 120.400 0.066 0.000 2.097 253 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 253 K C 2.408 179.042 176.600 0.056 0.000 1.049 253 K CA 1.222 57.534 56.287 0.041 0.000 0.933 253 K CB -0.159 32.379 32.500 0.064 0.000 0.717 253 K HN 0.398 nan 8.250 nan 0.000 0.442 254 E N 0.260 120.536 120.200 0.128 0.000 2.077 254 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 254 E C 1.723 178.448 176.600 0.210 0.000 0.989 254 E CA 1.048 57.575 56.400 0.211 0.000 0.800 254 E CB -0.077 29.822 29.700 0.332 0.000 0.746 254 E HN 0.207 nan 8.360 nan 0.000 0.452 255 F N 0.730 120.624 119.950 -0.092 0.000 2.163 255 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 255 F C 1.801 177.522 175.800 -0.132 0.000 1.094 255 F CA 0.901 58.665 58.000 -0.393 0.000 1.290 255 F CB -0.117 38.539 39.000 -0.573 0.000 1.017 255 F HN 0.033 nan 8.300 nan 0.000 0.483 256 I N 0.581 121.023 120.570 -0.213 0.000 2.286 256 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 256 I C 2.646 178.618 176.117 -0.241 0.000 1.115 256 I CA 1.425 62.570 61.300 -0.259 0.000 1.392 256 I CB -1.864 35.980 38.000 -0.261 0.000 1.065 256 I HN 0.226 nan 8.210 nan 0.000 0.418 257 A N 0.800 123.544 122.820 -0.127 0.000 1.898 257 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 257 A C 2.269 179.814 177.584 -0.064 0.000 1.181 257 A CA 1.296 53.278 52.037 -0.091 0.000 0.620 257 A CB -1.043 17.961 19.000 0.007 0.000 0.819 257 A HN 0.421 nan 8.150 nan 0.000 0.442 258 F N 0.764 120.628 119.950 -0.143 0.000 2.126 258 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 258 F C 1.731 177.411 175.800 -0.201 0.000 1.096 258 F CA 1.689 59.626 58.000 -0.104 0.000 1.255 258 F CB -0.226 38.771 39.000 -0.005 0.000 0.997 258 F HN 0.132 nan 8.300 nan 0.000 0.479 259 L N -0.044 120.913 121.223 -0.443 0.000 2.275 259 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 259 L C 1.891 178.582 176.870 -0.298 0.000 1.119 259 L CA 1.245 55.817 54.840 -0.446 0.000 0.790 259 L CB -0.541 41.357 42.059 -0.267 0.000 0.919 259 L HN 0.118 nan 8.230 nan 0.000 0.443 260 K N -0.437 119.770 120.400 -0.322 0.000 2.374 260 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 260 K C 0.934 177.404 176.600 -0.215 0.000 1.023 260 K CA -0.129 55.986 56.287 -0.286 0.000 1.103 260 K CB 0.436 32.696 32.500 -0.401 0.000 0.848 260 K HN 0.220 nan 8.250 nan 0.000 0.528 261 S N 0.311 115.855 115.700 -0.260 0.000 2.603 261 S HA 0.070 4.540 4.470 -0.000 0.000 0.268 261 S C 0.888 175.387 174.600 -0.168 0.000 1.317 261 S CA -0.553 57.533 58.200 -0.190 0.000 1.012 261 S CB 1.391 64.487 63.200 -0.172 0.000 0.926 261 S HN 0.072 nan 8.310 nan 0.000 0.539 262 E N 1.664 121.810 120.200 -0.089 0.000 2.085 262 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 262 E C 2.282 178.849 176.600 -0.055 0.000 0.994 262 E CA 1.679 58.047 56.400 -0.054 0.000 0.801 262 E CB -0.485 29.205 29.700 -0.018 0.000 0.743 262 E HN 0.842 nan 8.360 nan 0.000 0.453 263 S N 0.691 116.358 115.700 -0.055 0.000 2.382 263 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 263 S C 2.216 176.763 174.600 -0.089 0.000 1.027 263 S CA 0.924 59.112 58.200 -0.019 0.000 0.991 263 S CB -0.353 62.890 63.200 0.071 0.000 0.823 263 S HN 0.294 nan 8.310 nan 0.000 0.469 264 A N 2.242 124.875 122.820 -0.313 0.000 1.877 264 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 264 A C 2.269 179.760 177.584 -0.155 0.000 1.186 264 A CA 1.599 53.403 52.037 -0.388 0.000 0.620 264 A CB -0.624 17.911 19.000 -0.774 0.000 0.822 264 A HN 0.638 nan 8.150 nan 0.000 0.443 265 K N -0.292 120.036 120.400 -0.120 0.000 2.097 265 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 265 K C 2.169 178.778 176.600 0.015 0.000 1.050 265 K CA 1.367 57.630 56.287 -0.039 0.000 0.938 265 K CB -0.134 32.347 32.500 -0.031 0.000 0.718 265 K HN 0.455 nan 8.250 nan 0.000 0.442 266 K N 1.326 121.736 120.400 0.015 0.000 2.063 266 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 266 K C 2.011 178.671 176.600 0.100 0.000 1.048 266 K CA 1.248 57.566 56.287 0.051 0.000 0.928 266 K CB -0.052 32.477 32.500 0.048 0.000 0.713 266 K HN 0.100 nan 8.250 nan 0.000 0.442 267 L N 0.610 121.899 121.223 0.110 0.000 2.072 267 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 267 L C 2.387 179.412 176.870 0.259 0.000 1.079 267 L CA 0.852 55.814 54.840 0.203 0.000 0.752 267 L CB -0.296 41.847 42.059 0.141 0.000 0.906 267 L HN 0.190 nan 8.230 nan 0.000 0.436 268 I N -0.836 119.828 120.570 0.156 0.000 2.194 268 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 268 I C 2.384 178.672 176.117 0.285 0.000 1.093 268 I CA 1.297 62.722 61.300 0.209 0.000 1.355 268 I CB -0.318 37.738 38.000 0.093 0.000 1.046 268 I HN 0.036 nan 8.210 nan 0.000 0.413 269 V N 0.192 120.213 119.914 0.177 0.000 2.323 269 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 269 V C 2.438 178.599 176.094 0.112 0.000 1.041 269 V CA 1.780 64.155 62.300 0.125 0.000 1.025 269 V CB -0.622 31.245 31.823 0.073 0.000 0.656 269 V HN 0.440 nan 8.190 nan 0.000 0.451 270 E N -0.542 119.737 120.200 0.131 0.000 2.147 270 E HA -0.271 4.078 4.350 -0.000 0.000 0.199 270 E C 1.773 178.373 176.600 0.000 0.000 1.005 270 E CA 1.839 58.280 56.400 0.069 0.000 0.810 270 E CB -0.107 29.650 29.700 0.095 0.000 0.736 270 E HN 0.749 nan 8.360 nan 0.000 0.460 271 Y N -1.210 119.132 120.300 0.070 0.000 2.466 271 Y HA 0.201 4.751 4.550 -0.000 0.000 0.272 271 Y C 1.325 177.127 175.900 -0.163 0.000 1.169 271 Y CA 0.688 58.819 58.100 0.051 0.000 1.285 271 Y CB 1.278 39.869 38.460 0.219 0.000 1.078 271 Y HN 0.206 nan 8.280 nan 0.000 0.523 272 G N -1.474 107.266 108.800 -0.101 0.000 2.143 272 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.175 272 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.175 272 G C -0.383 174.263 174.900 -0.422 0.000 1.004 272 G CA -0.608 44.321 45.100 -0.284 0.000 0.671 272 G HN 0.238 nan 8.290 nan 0.000 0.512 273 Y N -0.529 119.789 120.300 0.030 0.000 2.519 273 Y HA 0.809 5.358 4.550 -0.000 0.000 0.324 273 Y C 1.108 176.991 175.900 -0.029 0.000 1.214 273 Y CA -1.123 56.952 58.100 -0.041 0.000 1.260 273 Y CB 0.859 39.272 38.460 -0.078 0.000 1.311 273 Y HN 0.113 nan 8.280 nan 0.000 0.505 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.334 63.100 0.390 0.000 0.800 276 P CB 0.000 31.875 31.700 0.292 0.000 0.726