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_D 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 0.000 174.630 174.600 0.050 0.000 1.055 28 S CA 0.000 58.221 58.200 0.035 0.000 1.107 28 S CB 0.000 63.221 63.200 0.035 0.000 0.593 29 E N 1.208 121.439 120.200 0.052 0.000 2.331 29 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 29 E C -0.554 176.049 176.600 0.005 0.000 1.036 29 E CA -0.300 56.142 56.400 0.070 0.000 0.864 29 E CB 1.148 30.914 29.700 0.111 0.000 1.035 29 E HN 0.460 nan 8.360 nan 0.000 0.408 30 I N 2.501 123.031 120.570 -0.066 0.000 2.312 30 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 30 I C -0.066 175.957 176.117 -0.156 0.000 1.031 30 I CA -0.045 61.177 61.300 -0.131 0.000 1.293 30 I CB 1.179 39.026 38.000 -0.256 0.000 1.403 30 I HN 0.303 nan 8.210 nan 0.000 0.484 31 T N 7.744 122.246 114.554 -0.086 0.000 2.756 31 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 31 T C -0.291 174.366 174.700 -0.071 0.000 0.985 31 T CA -0.259 61.797 62.100 -0.072 0.000 0.955 31 T CB 0.841 69.694 68.868 -0.025 0.000 0.930 31 T HN 0.379 nan 8.240 nan 0.000 0.451 32 I N 2.568 123.080 120.570 -0.098 0.000 2.406 32 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 32 I C -0.716 175.358 176.117 -0.072 0.000 0.999 32 I CA -0.208 61.053 61.300 -0.067 0.000 1.124 32 I CB 1.142 39.119 38.000 -0.038 0.000 1.289 32 I HN 0.503 nan 8.210 nan 0.000 0.441 33 S N 4.744 120.404 115.700 -0.066 0.000 2.536 33 S HA 0.977 5.447 4.470 -0.000 0.000 0.287 33 S C -0.051 174.497 174.600 -0.086 0.000 1.101 33 S CA 0.014 58.174 58.200 -0.067 0.000 0.950 33 S CB 1.821 64.994 63.200 -0.046 0.000 1.056 33 S HN 1.174 nan 8.310 nan 0.000 0.481 34 G N 1.526 110.268 108.800 -0.097 0.000 2.217 34 G HA2 0.083 4.042 3.960 -0.000 0.000 0.126 34 G HA3 0.083 4.042 3.960 -0.000 0.000 0.126 34 G C -0.233 174.583 174.900 -0.141 0.000 1.293 34 G CA -0.213 44.820 45.100 -0.113 0.000 1.219 34 G HN 1.077 nan 8.290 nan 0.000 0.477 35 S N 0.913 116.504 115.700 -0.181 0.000 2.702 35 S HA 0.296 4.766 4.470 -0.000 0.000 0.314 35 S C 2.041 176.512 174.600 -0.215 0.000 1.244 35 S CA 1.610 59.681 58.200 -0.214 0.000 1.058 35 S CB 0.468 63.484 63.200 -0.307 0.000 0.783 35 S HN 1.873 nan 8.310 nan 0.000 0.503 36 T N 2.672 117.129 114.554 -0.161 0.000 2.904 36 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 36 T C 1.906 176.522 174.700 -0.140 0.000 1.059 36 T CA 1.190 63.217 62.100 -0.122 0.000 1.137 36 T CB -0.543 68.282 68.868 -0.072 0.000 0.879 36 T HN 0.554 nan 8.240 nan 0.000 0.467 37 S N 1.726 117.320 115.700 -0.176 0.000 2.353 37 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 37 S C 2.227 176.544 174.600 -0.473 0.000 1.035 37 S CA 1.353 59.444 58.200 -0.182 0.000 1.025 37 S CB -0.745 62.408 63.200 -0.079 0.000 0.902 37 S HN 0.436 nan 8.310 nan 0.000 0.440 38 V N 2.307 121.702 119.914 -0.865 0.000 2.515 38 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 38 V C 2.648 178.490 176.094 -0.420 0.000 1.058 38 V CA 1.364 63.099 62.300 -0.942 0.000 1.064 38 V CB -1.414 29.889 31.823 -0.866 0.000 0.675 38 V HN 0.540 nan 8.190 nan 0.000 0.461 39 A N 0.014 122.663 122.820 -0.285 0.000 2.024 39 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 39 A C 2.420 179.939 177.584 -0.109 0.000 1.164 39 A CA 1.775 53.714 52.037 -0.164 0.000 0.643 39 A CB -0.500 18.428 19.000 -0.120 0.000 0.806 39 A HN 0.507 nan 8.150 nan 0.000 0.451 40 R N -1.330 119.119 120.500 -0.084 0.000 2.073 40 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 40 R C 1.011 177.299 176.300 -0.020 0.000 1.134 40 R CA 1.072 57.173 56.100 0.001 0.000 0.952 40 R CB -0.423 29.937 30.300 0.099 0.000 0.850 40 R HN 0.549 nan 8.270 nan 0.000 0.433 44 V N 1.811 121.690 119.914 -0.058 0.000 2.323 44 V HA -0.064 4.055 4.120 -0.000 0.000 0.244 44 V C 2.634 178.752 176.094 0.039 0.000 1.041 44 V CA 1.259 63.522 62.300 -0.062 0.000 1.025 44 V CB -0.403 31.255 31.823 -0.276 0.000 0.656 44 V HN 0.155 nan 8.190 nan 0.000 0.451 45 L N 0.348 121.614 121.223 0.071 0.000 2.083 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 45 L C 2.675 179.762 176.870 0.361 0.000 1.083 45 L CA 1.634 56.639 54.840 0.275 0.000 0.752 45 L CB -0.749 41.445 42.059 0.225 0.000 0.899 45 L HN 0.369 nan 8.230 nan 0.000 0.433 46 A N -0.412 122.533 122.820 0.208 0.000 1.968 46 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 46 A C 2.213 179.817 177.584 0.033 0.000 1.169 46 A CA 1.476 53.563 52.037 0.083 0.000 0.638 46 A CB -0.363 18.564 19.000 -0.121 0.000 0.812 46 A HN 0.426 nan 8.150 nan 0.000 0.446 47 E N -0.134 120.094 120.200 0.047 0.000 2.058 47 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 47 E C 1.989 178.632 176.600 0.072 0.000 0.997 47 E CA 1.747 58.176 56.400 0.049 0.000 0.801 47 E CB -0.075 29.657 29.700 0.054 0.000 0.746 47 E HN 0.454 nan 8.360 nan 0.000 0.450 48 K N -0.475 119.992 120.400 0.113 0.000 2.002 48 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 48 K C 2.004 178.615 176.600 0.018 0.000 1.048 48 K CA 1.650 58.002 56.287 0.108 0.000 0.930 48 K CB -0.590 32.044 32.500 0.224 0.000 0.714 48 K HN 0.228 nan 8.250 nan 0.000 0.438 49 Y N 1.147 121.313 120.300 -0.224 0.000 2.274 49 Y HA -0.215 4.334 4.550 -0.000 0.000 0.290 49 Y C 1.549 177.400 175.900 -0.082 0.000 1.145 49 Y CA 1.584 59.483 58.100 -0.335 0.000 1.203 49 Y CB -0.048 38.137 38.460 -0.458 0.000 0.984 49 Y HN 0.204 nan 8.280 nan 0.000 0.533 50 N N 0.029 118.772 118.700 0.071 0.000 2.270 50 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 50 N C 1.633 177.154 175.510 0.018 0.000 1.016 50 N CA 1.231 54.308 53.050 0.046 0.000 0.870 50 N CB -0.302 38.206 38.487 0.034 0.000 0.979 50 N HN 0.459 nan 8.380 nan 0.000 0.431 51 Q N 0.444 120.245 119.800 0.002 0.000 2.224 51 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 51 Q C 1.431 177.382 176.000 -0.081 0.000 0.970 51 Q CA 1.028 56.820 55.803 -0.018 0.000 0.865 51 Q CB 0.139 28.878 28.738 0.003 0.000 0.922 51 Q HN 0.430 nan 8.270 nan 0.000 0.445 52 Q N -1.227 118.490 119.800 -0.139 0.000 2.356 52 Q HA 0.049 4.389 4.340 -0.000 0.000 0.205 52 Q C -0.383 175.247 176.000 -0.617 0.000 0.901 52 Q CA 0.286 55.898 55.803 -0.318 0.000 0.938 52 Q CB 0.726 29.273 28.738 -0.319 0.000 1.081 52 Q HN 0.381 nan 8.270 nan 0.000 0.517 53 H N -0.707 118.165 119.070 -0.330 0.000 2.429 53 H HA 0.137 4.693 4.556 -0.000 0.000 0.231 53 H C -1.957 173.293 175.328 -0.129 0.000 1.416 53 H CA -1.731 54.142 56.048 -0.292 0.000 1.443 53 H CB 0.791 30.229 29.762 -0.539 0.000 1.591 53 H HN 0.045 nan 8.280 nan 0.000 0.507 54 P HA -0.178 nan 4.420 nan 0.000 0.226 54 P C 1.365 178.679 177.300 0.023 0.000 1.153 54 P CA 0.914 64.014 63.100 0.001 0.000 0.777 54 P CB 0.603 32.287 31.700 -0.027 0.000 0.794 55 E N -0.236 119.977 120.200 0.021 0.000 2.160 55 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 55 E C 0.816 177.451 176.600 0.059 0.000 0.991 55 E CA 1.128 57.548 56.400 0.034 0.000 0.810 55 E CB -0.837 28.884 29.700 0.035 0.000 0.742 55 E HN 0.142 nan 8.360 nan 0.000 0.466 56 T N -1.459 113.147 114.554 0.088 0.000 2.804 56 T HA 0.468 4.817 4.350 -0.000 0.000 0.272 56 T C -1.984 172.816 174.700 0.168 0.000 0.986 56 T CA -0.643 61.522 62.100 0.108 0.000 0.999 56 T CB 1.128 70.060 68.868 0.106 0.000 1.307 56 T HN 0.216 nan 8.240 nan 0.000 0.586 57 Y N 0.461 120.750 120.300 -0.018 0.000 2.390 57 Y HA 0.543 5.093 4.550 -0.000 0.000 0.324 57 Y C -1.623 174.208 175.900 -0.115 0.000 1.151 57 Y CA -0.876 57.196 58.100 -0.046 0.000 1.053 57 Y CB 1.180 39.616 38.460 -0.039 0.000 1.277 57 Y HN 0.402 nan 8.280 nan 0.000 0.432 58 V N 6.260 125.719 119.914 -0.758 0.000 2.385 58 V HA 0.674 4.793 4.120 -0.000 0.000 0.269 58 V C 0.218 175.750 176.094 -0.937 0.000 1.043 58 V CA -0.086 61.743 62.300 -0.785 0.000 0.906 58 V CB 0.724 31.980 31.823 -0.945 0.000 0.995 58 V HN 0.879 nan 8.190 nan 0.000 0.467 59 A N 5.716 128.226 122.820 -0.516 0.000 2.289 59 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 59 A C -0.395 177.072 177.584 -0.194 0.000 1.208 59 A CA -0.407 51.483 52.037 -0.245 0.000 0.845 59 A CB 0.780 19.802 19.000 0.037 0.000 1.125 59 A HN 0.645 nan 8.150 nan 0.000 0.517 60 V N 3.922 123.745 119.914 -0.152 0.000 2.350 60 V HA 0.279 4.399 4.120 -0.000 0.000 0.276 60 V C -0.051 176.002 176.094 -0.068 0.000 1.028 60 V CA -0.252 61.981 62.300 -0.111 0.000 0.860 60 V CB 0.901 32.661 31.823 -0.104 0.000 0.990 60 V HN 0.935 nan 8.190 nan 0.000 0.453 61 Q N 3.228 122.988 119.800 -0.066 0.000 2.394 61 Q HA 0.469 4.809 4.340 -0.000 0.000 0.259 61 Q C 0.471 176.434 176.000 -0.062 0.000 1.021 61 Q CA -0.404 55.370 55.803 -0.049 0.000 0.805 61 Q CB 1.975 30.689 28.738 -0.039 0.000 1.226 61 Q HN 0.918 nan 8.270 nan 0.000 0.476 62 G N 1.517 110.282 108.800 -0.058 0.000 2.639 62 G HA2 0.330 4.290 3.960 -0.000 0.000 0.312 62 G HA3 0.330 4.290 3.960 -0.000 0.000 0.312 62 G C 0.594 175.457 174.900 -0.061 0.000 0.911 62 G CA -0.354 44.705 45.100 -0.070 0.000 1.410 62 G HN 0.534 nan 8.290 nan 0.000 0.469 63 V N 0.170 120.043 119.914 -0.069 0.000 3.346 63 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 63 V C 0.879 176.927 176.094 -0.078 0.000 1.457 63 V CA -0.134 62.129 62.300 -0.062 0.000 1.069 63 V CB -0.605 31.188 31.823 -0.050 0.000 0.944 63 V HN 1.536 nan 8.190 nan 0.000 0.449 64 G N 0.545 109.286 108.800 -0.099 0.000 2.692 64 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 64 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 64 G C 0.216 175.043 174.900 -0.121 0.000 1.243 64 G CA -0.108 44.919 45.100 -0.122 0.000 0.782 64 G HN 0.346 nan 8.290 nan 0.000 0.625 65 S N 0.251 115.869 115.700 -0.137 0.000 2.359 65 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 65 S C 2.676 177.223 174.600 -0.088 0.000 1.039 65 S CA 2.587 60.716 58.200 -0.118 0.000 1.042 65 S CB -0.464 62.669 63.200 -0.110 0.000 0.915 65 S HN 0.984 nan 8.310 nan 0.000 0.439 66 T N 2.365 116.868 114.554 -0.085 0.000 2.674 66 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 66 T C 2.166 176.838 174.700 -0.047 0.000 1.039 66 T CA 1.334 63.400 62.100 -0.056 0.000 1.150 66 T CB -0.644 68.190 68.868 -0.057 0.000 0.864 66 T HN 0.473 nan 8.240 nan 0.000 0.427 67 A N 1.282 124.069 122.820 -0.055 0.000 1.978 67 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 67 A C 2.572 180.132 177.584 -0.040 0.000 1.170 67 A CA 1.984 53.995 52.037 -0.042 0.000 0.636 67 A CB -1.331 17.642 19.000 -0.045 0.000 0.810 67 A HN 0.533 nan 8.150 nan 0.000 0.448 68 G N -0.032 108.735 108.800 -0.055 0.000 2.402 68 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 68 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 68 G C 1.515 176.392 174.900 -0.039 0.000 1.162 68 G CA 1.027 46.094 45.100 -0.055 0.000 0.777 68 G HN 0.485 nan 8.290 nan 0.000 0.539 69 I N 0.854 121.400 120.570 -0.040 0.000 2.208 69 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 69 I C 3.011 179.129 176.117 0.002 0.000 1.097 69 I CA 1.373 62.658 61.300 -0.023 0.000 1.363 69 I CB -0.265 37.723 38.000 -0.020 0.000 1.051 69 I HN 0.267 nan 8.210 nan 0.000 0.413 70 S N 1.011 116.711 115.700 -0.000 0.000 2.356 70 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 70 S C 2.059 176.671 174.600 0.020 0.000 1.032 70 S CA 1.375 59.582 58.200 0.012 0.000 1.005 70 S CB -0.304 62.897 63.200 0.002 0.000 0.867 70 S HN 0.326 nan 8.310 nan 0.000 0.449 71 L N 0.789 122.018 121.223 0.010 0.000 2.093 71 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 71 L C 2.471 179.367 176.870 0.042 0.000 1.085 71 L CA 0.807 55.657 54.840 0.018 0.000 0.755 71 L CB -0.543 41.518 42.059 0.003 0.000 0.904 71 L HN 0.351 nan 8.230 nan 0.000 0.435 72 L N 0.153 121.403 121.223 0.046 0.000 2.012 72 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 72 L C 2.433 179.421 176.870 0.197 0.000 1.073 72 L CA 1.875 56.772 54.840 0.093 0.000 0.748 72 L CB -0.491 41.584 42.059 0.026 0.000 0.891 72 L HN 0.089 nan 8.230 nan 0.000 0.431 73 K N -0.599 119.894 120.400 0.155 0.000 2.283 73 K HA -0.118 4.201 4.320 -0.000 0.000 0.202 73 K C 1.760 178.417 176.600 0.095 0.000 1.048 73 K CA 1.104 57.494 56.287 0.172 0.000 0.948 73 K CB -0.020 32.550 32.500 0.118 0.000 0.742 73 K HN 0.362 nan 8.250 nan 0.000 0.458 74 K N -0.470 119.971 120.400 0.069 0.000 2.444 74 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 74 K C 0.802 177.425 176.600 0.038 0.000 1.024 74 K CA 0.458 56.769 56.287 0.039 0.000 1.077 74 K CB 0.648 33.164 32.500 0.027 0.000 0.833 74 K HN 0.280 nan 8.250 nan 0.000 0.517 75 G N 0.973 109.813 108.800 0.066 0.000 2.155 75 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 75 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 75 G C 0.788 175.717 174.900 0.049 0.000 0.983 75 G CA 0.485 45.622 45.100 0.063 0.000 0.676 75 G HN 0.175 nan 8.290 nan 0.000 0.528 76 V N -0.001 119.938 119.914 0.043 0.000 2.535 76 V HA 0.423 4.543 4.120 -0.000 0.000 0.246 76 V C 1.985 178.097 176.094 0.030 0.000 1.045 76 V CA 1.947 64.264 62.300 0.029 0.000 1.058 76 V CB -0.212 31.623 31.823 0.019 0.000 0.689 76 V HN 1.100 nan 8.190 nan 0.000 0.461 77 A N -0.056 122.786 122.820 0.037 0.000 2.303 77 A HA 0.375 4.695 4.320 -0.000 0.000 0.317 77 A C 0.643 178.260 177.584 0.054 0.000 1.149 77 A CA -0.357 51.696 52.037 0.027 0.000 0.822 77 A CB 0.447 19.453 19.000 0.011 0.000 1.131 77 A HN 0.309 nan 8.150 nan 0.000 0.493 78 D N 0.307 120.732 120.400 0.042 0.000 2.271 78 D HA 0.158 4.798 4.640 -0.000 0.000 0.206 78 D C 0.081 176.429 176.300 0.080 0.000 0.967 78 D CA 1.423 55.468 54.000 0.074 0.000 0.867 78 D CB 0.245 41.076 40.800 0.052 0.000 0.960 78 D HN 0.514 nan 8.370 nan 0.000 0.509 79 I N -0.092 120.499 120.570 0.036 0.000 2.752 79 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 79 I C -0.734 175.366 176.117 -0.027 0.000 1.219 79 I CA -0.922 60.391 61.300 0.020 0.000 1.030 79 I CB 2.430 40.446 38.000 0.026 0.000 1.259 79 I HN -0.224 nan 8.210 nan 0.000 0.423 83 S N 0.496 116.096 115.700 -0.166 0.000 2.561 83 S HA 0.504 4.974 4.470 -0.000 0.000 0.245 83 S C 0.371 174.966 174.600 -0.009 0.000 1.001 83 S CA -0.763 57.405 58.200 -0.054 0.000 1.002 83 S CB -0.652 62.524 63.200 -0.040 0.000 0.805 83 S HN 1.078 nan 8.310 nan 0.000 0.458 84 R N -1.337 119.105 120.500 -0.096 0.000 2.692 84 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 84 R C -1.702 174.484 176.300 -0.191 0.000 1.030 84 R CA -1.032 55.008 56.100 -0.101 0.000 0.882 84 R CB 0.241 30.562 30.300 0.035 0.000 1.250 84 R HN 0.075 nan 8.270 nan 0.000 0.465 85 Y N 0.704 121.042 120.300 0.064 0.000 2.426 85 Y HA 0.209 4.759 4.550 -0.000 0.000 0.344 85 Y C 0.628 176.544 175.900 0.026 0.000 1.256 85 Y CA -0.328 57.797 58.100 0.041 0.000 1.451 85 Y CB 0.328 38.817 38.460 0.049 0.000 1.342 85 Y HN 0.296 nan 8.280 nan 0.000 0.600 86 L N 1.329 122.668 121.223 0.194 0.000 2.395 86 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 86 L C 0.673 177.600 176.870 0.095 0.000 1.133 86 L CA -0.408 54.492 54.840 0.101 0.000 0.812 86 L CB 0.753 42.851 42.059 0.065 0.000 1.125 86 L HN 0.838 nan 8.230 nan 0.000 0.452 87 T N -1.207 113.386 114.554 0.065 0.000 2.788 87 T HA 0.208 4.557 4.350 -0.000 0.000 0.287 87 T C 1.030 175.749 174.700 0.031 0.000 1.007 87 T CA -0.506 61.623 62.100 0.047 0.000 1.005 87 T CB 0.599 69.491 68.868 0.040 0.000 1.012 87 T HN 0.562 nan 8.240 nan 0.000 0.530 88 E N 0.520 120.733 120.200 0.020 0.000 2.085 88 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 88 E C 2.323 178.931 176.600 0.013 0.000 0.994 88 E CA 1.568 57.975 56.400 0.011 0.000 0.801 88 E CB -0.402 29.300 29.700 0.004 0.000 0.743 88 E HN 0.708 nan 8.360 nan 0.000 0.453 89 S N 0.014 115.723 115.700 0.016 0.000 2.402 89 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 89 S C 1.721 176.333 174.600 0.020 0.000 1.021 89 S CA 1.163 59.373 58.200 0.017 0.000 0.974 89 S CB -0.079 63.131 63.200 0.017 0.000 0.800 89 S HN 0.227 nan 8.310 nan 0.000 0.484 90 E N 0.832 121.046 120.200 0.023 0.000 2.216 90 E HA 0.223 4.573 4.350 -0.000 0.000 0.192 90 E C 0.853 177.467 176.600 0.024 0.000 0.988 90 E CA 0.415 56.830 56.400 0.024 0.000 0.834 90 E CB -0.072 29.642 29.700 0.024 0.000 0.772 90 E HN 0.628 nan 8.360 nan 0.000 0.479 91 A N 1.397 124.229 122.820 0.020 0.000 2.498 91 A HA 0.059 4.379 4.320 -0.000 0.000 0.239 91 A C -0.088 177.507 177.584 0.019 0.000 1.068 91 A CA 0.382 52.427 52.037 0.013 0.000 0.766 91 A CB 0.339 19.342 19.000 0.005 0.000 1.003 91 A HN 0.087 nan 8.150 nan 0.000 0.497 92 Q N 0.900 120.714 119.800 0.024 0.000 2.375 92 Q HA 0.224 4.564 4.340 -0.000 0.000 0.271 92 Q C -0.033 175.980 176.000 0.022 0.000 1.074 92 Q CA -1.095 54.735 55.803 0.044 0.000 0.808 92 Q CB 1.742 30.546 28.738 0.111 0.000 1.327 92 Q HN 0.806 nan 8.270 nan 0.000 0.441 93 N N 0.259 118.969 118.700 0.017 0.000 2.166 93 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 93 N C 1.376 176.875 175.510 -0.020 0.000 1.019 93 N CA 1.860 54.904 53.050 -0.010 0.000 0.856 93 N CB 0.061 38.547 38.487 -0.001 0.000 0.993 93 N HN 0.668 nan 8.380 nan 0.000 0.426 94 T N -2.170 112.420 114.554 0.060 0.000 3.086 94 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 94 T C 0.526 175.385 174.700 0.266 0.000 1.074 94 T CA -0.400 61.788 62.100 0.146 0.000 0.988 94 T CB -0.132 68.841 68.868 0.174 0.000 0.988 94 T HN -0.048 nan 8.240 nan 0.000 0.530 95 L N 2.970 124.265 121.223 0.119 0.000 2.281 95 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 95 L C -0.858 175.933 176.870 -0.131 0.000 1.074 95 L CA -0.598 54.244 54.840 0.003 0.000 0.817 95 L CB 0.091 42.133 42.059 -0.029 0.000 1.168 95 L HN 0.189 nan 8.230 nan 0.000 0.434 96 H N 2.331 121.280 119.070 -0.202 0.000 2.472 96 H HA 0.682 5.238 4.556 -0.000 0.000 0.335 96 H C -0.433 174.889 175.328 -0.009 0.000 1.136 96 H CA -0.425 55.556 56.048 -0.112 0.000 1.264 96 H CB 1.457 31.093 29.762 -0.211 0.000 1.486 96 H HN 0.623 nan 8.280 nan 0.000 0.517 97 T N 3.663 118.307 114.554 0.151 0.000 2.861 97 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 97 T C -1.101 173.753 174.700 0.255 0.000 1.003 97 T CA -0.771 61.411 62.100 0.137 0.000 0.977 97 T CB 0.546 69.451 68.868 0.063 0.000 0.996 97 T HN 0.470 nan 8.240 nan 0.000 0.448 98 F N -0.712 119.269 119.950 0.052 0.000 2.629 98 F HA 0.801 5.328 4.527 -0.000 0.000 0.316 98 F C -0.447 175.334 175.800 -0.031 0.000 1.081 98 F CA -1.113 56.898 58.000 0.018 0.000 0.954 98 F CB 0.870 39.876 39.000 0.010 0.000 1.337 98 F HN 0.296 nan 8.300 nan 0.000 0.474 99 T N 3.366 117.957 114.554 0.063 0.000 2.738 99 T HA 0.248 4.598 4.350 -0.000 0.000 0.298 99 T C 0.795 175.435 174.700 -0.101 0.000 0.962 99 T CA -0.264 61.747 62.100 -0.149 0.000 0.972 99 T CB 1.135 69.892 68.868 -0.185 0.000 0.928 99 T HN 0.753 nan 8.240 nan 0.000 0.474 100 L N 3.732 124.813 121.223 -0.237 0.000 2.093 100 L HA 0.392 4.732 4.340 -0.000 0.000 0.208 100 L C 0.758 177.559 176.870 -0.115 0.000 1.085 100 L CA 1.385 56.154 54.840 -0.119 0.000 0.755 100 L CB -0.238 41.707 42.059 -0.190 0.000 0.904 100 L HN 0.795 nan 8.230 nan 0.000 0.435 101 A N -3.080 119.596 122.820 -0.239 0.000 2.544 101 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 101 A C -1.601 175.670 177.584 -0.521 0.000 1.055 101 A CA -0.670 51.207 52.037 -0.267 0.000 0.651 101 A CB 0.009 18.911 19.000 -0.163 0.000 1.296 101 A HN -0.045 nan 8.150 nan 0.000 0.431 102 F N 0.425 120.280 119.950 -0.158 0.000 2.507 102 F HA 0.649 5.176 4.527 -0.000 0.000 0.327 102 F C 0.160 175.780 175.800 -0.299 0.000 1.068 102 F CA -0.072 57.799 58.000 -0.214 0.000 0.965 102 F CB 2.113 41.052 39.000 -0.102 0.000 1.192 102 F HN 0.642 nan 8.300 nan 0.000 0.476 103 D N 0.308 120.624 120.400 -0.139 0.000 2.649 103 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 103 D C -0.436 175.884 176.300 0.032 0.000 1.112 103 D CA -0.263 53.676 54.000 -0.102 0.000 0.850 103 D CB 1.637 42.243 40.800 -0.324 0.000 1.399 103 D HN 0.707 nan 8.370 nan 0.000 0.503 104 G N 2.355 111.182 108.800 0.044 0.000 2.441 104 G HA2 0.633 4.593 3.960 -0.000 0.000 0.334 104 G HA3 0.633 4.593 3.960 -0.000 0.000 0.334 104 G C -0.990 173.977 174.900 0.112 0.000 1.161 104 G CA -0.662 44.492 45.100 0.090 0.000 0.935 104 G HN 0.511 nan 8.290 nan 0.000 0.488 105 L N 0.739 122.066 121.223 0.173 0.000 2.346 105 L HA 0.674 5.013 4.340 -0.000 0.000 0.276 105 L C 0.255 177.261 176.870 0.228 0.000 1.006 105 L CA -1.015 53.930 54.840 0.176 0.000 0.817 105 L CB 2.032 44.190 42.059 0.164 0.000 1.272 105 L HN 0.629 nan 8.230 nan 0.000 0.421 106 A N 4.146 127.066 122.820 0.167 0.000 2.317 106 A HA 0.702 5.022 4.320 -0.000 0.000 0.327 106 A C -0.487 177.204 177.584 0.179 0.000 1.178 106 A CA -0.570 51.563 52.037 0.160 0.000 0.817 106 A CB 0.888 19.928 19.000 0.066 0.000 1.189 106 A HN 0.487 nan 8.150 nan 0.000 0.489 107 I N 3.341 124.041 120.570 0.216 0.000 2.342 107 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 107 I C 0.194 176.418 176.117 0.178 0.000 1.010 107 I CA -0.192 61.240 61.300 0.220 0.000 1.308 107 I CB 0.712 38.883 38.000 0.285 0.000 1.400 107 I HN 0.471 nan 8.210 nan 0.000 0.488 108 V N 5.957 125.961 119.914 0.150 0.000 2.823 108 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 108 V C -0.269 175.895 176.094 0.117 0.000 1.072 108 V CA -0.766 61.596 62.300 0.103 0.000 0.937 108 V CB 1.695 33.549 31.823 0.051 0.000 1.013 108 V HN 0.536 nan 8.190 nan 0.000 0.430 109 V N 0.207 120.160 119.914 0.066 0.000 3.126 109 V HA 0.644 4.763 4.120 -0.000 0.000 0.314 109 V C 0.063 176.138 176.094 -0.032 0.000 1.138 109 V CA -0.900 61.410 62.300 0.017 0.000 1.034 109 V CB 1.875 33.648 31.823 -0.083 0.000 1.075 109 V HN 1.095 nan 8.190 nan 0.000 0.442 110 N N 0.776 119.435 118.700 -0.068 0.000 2.441 110 N HA -0.005 4.735 4.740 -0.000 0.000 0.251 110 N C 0.773 176.227 175.510 -0.094 0.000 1.242 110 N CA 0.336 53.342 53.050 -0.073 0.000 0.898 110 N CB 1.571 40.006 38.487 -0.086 0.000 1.100 110 N HN 0.928 nan 8.380 nan 0.000 0.443 111 Q N 3.040 122.795 119.800 -0.075 0.000 2.297 111 Q HA -0.074 4.266 4.340 -0.000 0.000 0.208 111 Q C 1.499 177.447 176.000 -0.087 0.000 0.981 111 Q CA 1.960 57.720 55.803 -0.072 0.000 0.876 111 Q CB -0.240 28.463 28.738 -0.058 0.000 0.921 111 Q HN 0.708 nan 8.270 nan 0.000 0.446 112 A N -0.088 122.671 122.820 -0.101 0.000 2.119 112 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 112 A C 0.959 178.456 177.584 -0.145 0.000 1.152 112 A CA 0.180 52.154 52.037 -0.106 0.000 0.708 112 A CB -0.323 18.619 19.000 -0.096 0.000 0.805 112 A HN 0.304 nan 8.150 nan 0.000 0.460 113 N N 1.124 119.701 118.700 -0.204 0.000 2.438 113 N HA 0.086 4.826 4.740 -0.000 0.000 0.267 113 N C -1.746 173.632 175.510 -0.220 0.000 1.222 113 N CA -1.622 51.239 53.050 -0.315 0.000 0.930 113 N CB 1.209 39.397 38.487 -0.499 0.000 1.083 113 N HN 0.131 nan 8.380 nan 0.000 0.476 114 P HA -0.055 nan 4.420 nan 0.000 0.233 114 P C 0.172 177.423 177.300 -0.083 0.000 1.167 114 P CA 0.246 63.283 63.100 -0.106 0.000 0.770 114 P CB 0.326 31.980 31.700 -0.076 0.000 0.837 115 V N 1.856 121.699 119.914 -0.118 0.000 2.599 115 V HA 0.009 4.129 4.120 -0.000 0.000 0.300 115 V C 1.854 177.942 176.094 -0.009 0.000 1.034 115 V CA 1.484 63.763 62.300 -0.035 0.000 1.115 115 V CB 0.409 32.221 31.823 -0.019 0.000 0.934 115 V HN 0.253 nan 8.190 nan 0.000 0.485 116 T N 0.160 114.733 114.554 0.032 0.000 3.040 116 T HA 0.269 4.619 4.350 -0.000 0.000 0.266 116 T C 0.271 175.018 174.700 0.079 0.000 1.005 116 T CA -0.106 62.018 62.100 0.041 0.000 0.906 116 T CB -0.088 68.797 68.868 0.027 0.000 1.082 116 T HN 0.585 nan 8.240 nan 0.000 0.531 117 N N -0.185 118.576 118.700 0.102 0.000 2.745 117 N HA 0.579 5.319 4.740 -0.000 0.000 0.256 117 N C -2.270 173.327 175.510 0.146 0.000 1.268 117 N CA -0.725 52.398 53.050 0.121 0.000 0.887 117 N CB 1.520 40.050 38.487 0.071 0.000 1.575 117 N HN 0.180 nan 8.380 nan 0.000 0.496 118 L N 1.323 122.643 121.223 0.161 0.000 2.431 118 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 118 L C 0.303 177.172 176.870 -0.002 0.000 0.978 118 L CA -0.926 54.008 54.840 0.157 0.000 0.822 118 L CB 2.168 44.401 42.059 0.291 0.000 1.310 118 L HN 0.787 nan 8.230 nan 0.000 0.409 119 T N -1.757 112.767 114.554 -0.049 0.000 2.766 119 T HA 0.149 4.499 4.350 -0.000 0.000 0.295 119 T C 1.100 175.698 174.700 -0.169 0.000 1.024 119 T CA -0.257 61.725 62.100 -0.197 0.000 1.018 119 T CB 1.205 70.013 68.868 -0.101 0.000 1.002 119 T HN 0.721 nan 8.240 nan 0.000 0.532 120 R N 0.456 120.776 120.500 -0.300 0.000 2.083 120 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 120 R C 2.332 178.699 176.300 0.113 0.000 1.137 120 R CA 1.853 57.966 56.100 0.022 0.000 0.951 120 R CB -0.311 29.986 30.300 -0.005 0.000 0.851 120 R HN 0.816 nan 8.270 nan 0.000 0.434 121 E N 0.315 120.537 120.200 0.036 0.000 2.118 121 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 121 E C 2.109 178.804 176.600 0.158 0.000 0.992 121 E CA 1.372 57.824 56.400 0.085 0.000 0.804 121 E CB -0.077 29.639 29.700 0.027 0.000 0.741 121 E HN 0.579 nan 8.360 nan 0.000 0.458 122 Q N 0.250 120.124 119.800 0.124 0.000 2.083 122 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 122 Q C 2.300 178.411 176.000 0.185 0.000 0.969 122 Q CA 0.730 56.611 55.803 0.129 0.000 0.838 122 Q CB -0.084 28.722 28.738 0.113 0.000 0.900 122 Q HN 0.123 nan 8.270 nan 0.000 0.436 123 L N -0.288 121.094 121.223 0.265 0.000 2.056 123 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 123 L C 2.134 179.207 176.870 0.337 0.000 1.078 123 L CA 1.655 56.709 54.840 0.355 0.000 0.749 123 L CB -0.625 41.708 42.059 0.456 0.000 0.901 123 L HN 0.200 nan 8.230 nan 0.000 0.433 124 Y N 0.100 120.490 120.300 0.150 0.000 2.128 124 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 124 Y C 2.275 178.237 175.900 0.103 0.000 1.154 124 Y CA 2.058 60.215 58.100 0.095 0.000 1.149 124 Y CB -0.816 37.664 38.460 0.034 0.000 0.976 124 Y HN 0.201 nan 8.280 nan 0.000 0.505 125 G N 0.099 108.982 108.800 0.138 0.000 2.408 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 125 G C 1.731 176.595 174.900 -0.059 0.000 1.150 125 G CA 1.172 46.283 45.100 0.019 0.000 0.776 125 G HN 0.498 nan 8.290 nan 0.000 0.542 126 I N -0.748 119.811 120.570 -0.019 0.000 2.113 126 I HA -0.197 3.973 4.170 -0.000 0.000 0.238 126 I C 2.432 178.461 176.117 -0.147 0.000 1.070 126 I CA 1.171 62.406 61.300 -0.109 0.000 1.332 126 I CB -0.258 37.689 38.000 -0.089 0.000 1.044 126 I HN 0.111 nan 8.210 nan 0.000 0.402 127 Y N 1.085 121.355 120.300 -0.051 0.000 2.352 127 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 127 Y C 2.407 178.229 175.900 -0.129 0.000 1.136 127 Y CA 1.119 59.203 58.100 -0.027 0.000 1.227 127 Y CB -0.193 38.331 38.460 0.106 0.000 0.991 127 Y HN 0.021 nan 8.280 nan 0.000 0.545 128 K N -0.845 119.446 120.400 -0.182 0.000 2.283 128 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 128 K C 1.647 178.165 176.600 -0.137 0.000 1.048 128 K CA 1.097 57.254 56.287 -0.217 0.000 0.948 128 K CB -0.443 31.843 32.500 -0.355 0.000 0.742 128 K HN 0.465 nan 8.250 nan 0.000 0.458 129 G N 1.164 109.883 108.800 -0.136 0.000 2.176 129 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.232 129 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.232 129 G C 0.823 175.666 174.900 -0.095 0.000 0.986 129 G CA 0.478 45.509 45.100 -0.116 0.000 0.643 129 G HN 0.384 nan 8.290 nan 0.000 0.522 130 Q N -0.476 119.270 119.800 -0.089 0.000 2.096 130 Q HA 0.303 4.643 4.340 -0.000 0.000 0.197 130 Q C 1.237 177.201 176.000 -0.059 0.000 0.964 130 Q CA 0.796 56.566 55.803 -0.055 0.000 0.838 130 Q CB 0.433 29.156 28.738 -0.026 0.000 0.906 130 Q HN 0.656 nan 8.270 nan 0.000 0.444 131 I N 1.578 122.101 120.570 -0.078 0.000 2.325 131 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 131 I C 0.636 176.660 176.117 -0.156 0.000 1.019 131 I CA -0.052 61.193 61.300 -0.092 0.000 1.302 131 I CB 1.513 39.464 38.000 -0.082 0.000 1.401 131 I HN 0.195 nan 8.210 nan 0.000 0.485 132 T N 0.707 115.174 114.554 -0.145 0.000 2.975 132 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 132 T C 0.523 175.105 174.700 -0.196 0.000 1.003 132 T CA -0.227 61.773 62.100 -0.165 0.000 0.932 132 T CB 0.167 68.972 68.868 -0.103 0.000 1.087 132 T HN 0.449 nan 8.240 nan 0.000 0.512 133 N N -0.651 117.943 118.700 -0.177 0.000 2.295 133 N HA 0.240 4.980 4.740 -0.000 0.000 0.293 133 N C -0.476 174.972 175.510 -0.104 0.000 1.040 133 N CA -0.641 52.339 53.050 -0.117 0.000 0.840 133 N CB 1.637 40.113 38.487 -0.019 0.000 1.468 133 N HN 0.180 nan 8.380 nan 0.000 0.478 134 W N 2.821 124.127 121.300 0.010 0.000 2.350 134 W HA -0.157 4.502 4.660 -0.000 0.000 0.289 134 W C 2.239 178.769 176.519 0.018 0.000 1.215 134 W CA 1.006 58.361 57.345 0.017 0.000 1.236 134 W CB 0.225 29.695 29.460 0.016 0.000 1.130 134 W HN 0.633 nan 8.180 nan 0.000 0.541 135 K N 0.544 121.067 120.400 0.206 0.000 2.209 135 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 135 K C 1.504 178.161 176.600 0.096 0.000 1.048 135 K CA 1.685 58.050 56.287 0.130 0.000 0.940 135 K CB -0.686 31.867 32.500 0.088 0.000 0.729 135 K HN 0.262 nan 8.250 nan 0.000 0.451 136 Q N 0.919 120.761 119.800 0.070 0.000 2.364 136 Q HA -0.052 4.287 4.340 -0.000 0.000 0.207 136 Q C 1.489 177.528 176.000 0.065 0.000 0.970 136 Q CA 1.372 57.201 55.803 0.044 0.000 0.888 136 Q CB 0.285 29.026 28.738 0.005 0.000 0.951 136 Q HN 0.461 nan 8.270 nan 0.000 0.469 137 V N -5.134 114.848 119.914 0.113 0.000 3.159 137 V HA 0.580 4.700 4.120 -0.000 0.000 0.333 137 V C 0.734 176.922 176.094 0.157 0.000 1.424 137 V CA 0.204 62.588 62.300 0.140 0.000 1.125 137 V CB 0.216 32.148 31.823 0.181 0.000 1.075 137 V HN 0.258 nan 8.190 nan 0.000 0.482 138 G N -0.755 108.123 108.800 0.131 0.000 2.141 138 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.231 138 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.231 138 G C 0.540 175.502 174.900 0.105 0.000 0.984 138 G CA 0.154 45.316 45.100 0.102 0.000 0.660 138 G HN 1.408 nan 8.290 nan 0.000 0.525 139 G N -0.515 108.381 108.800 0.161 0.000 2.828 139 G HA2 0.574 4.534 3.960 -0.000 0.000 0.244 139 G HA3 0.574 4.534 3.960 -0.000 0.000 0.244 139 G C 0.089 175.055 174.900 0.111 0.000 1.365 139 G CA -0.366 44.803 45.100 0.115 0.000 1.041 139 G HN 0.483 nan 8.290 nan 0.000 0.560 140 N N 0.335 119.075 118.700 0.067 0.000 2.374 140 N HA 0.091 4.831 4.740 -0.000 0.000 0.241 140 N C -0.651 174.942 175.510 0.139 0.000 1.262 140 N CA -0.106 52.986 53.050 0.070 0.000 0.880 140 N CB 0.745 39.241 38.487 0.016 0.000 1.105 140 N HN 0.346 nan 8.380 nan 0.000 0.438 141 D N 1.760 122.216 120.400 0.094 0.000 2.398 141 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 141 D C -0.902 175.461 176.300 0.104 0.000 1.287 141 D CA 0.570 54.625 54.000 0.092 0.000 0.992 141 D CB -0.253 40.580 40.800 0.056 0.000 1.071 141 D HN 0.379 nan 8.370 nan 0.000 0.514 142 Q N 2.678 122.572 119.800 0.156 0.000 2.403 142 Q HA 0.141 4.481 4.340 -0.000 0.000 0.267 142 Q C -1.256 174.852 176.000 0.180 0.000 0.991 142 Q CA -0.924 54.983 55.803 0.173 0.000 0.906 142 Q CB 1.482 30.355 28.738 0.225 0.000 1.422 142 Q HN 0.220 nan 8.270 nan 0.000 0.400 143 K N 3.558 124.014 120.400 0.092 0.000 2.382 143 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 143 K C -0.510 176.086 176.600 -0.007 0.000 1.009 143 K CA -0.149 56.143 56.287 0.007 0.000 0.970 143 K CB 0.496 32.996 32.500 0.000 0.000 0.934 143 K HN 0.537 nan 8.250 nan 0.000 0.479 144 I N 3.069 123.514 120.570 -0.207 0.000 2.474 144 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 144 I C 0.148 176.189 176.117 -0.126 0.000 1.048 144 I CA -0.374 60.741 61.300 -0.307 0.000 1.383 144 I CB 1.461 39.020 38.000 -0.734 0.000 1.412 144 I HN 0.626 nan 8.210 nan 0.000 0.531 145 A N 6.795 129.611 122.820 -0.006 0.000 2.249 145 A HA 0.583 4.903 4.320 -0.000 0.000 0.314 145 A C -0.440 177.102 177.584 -0.070 0.000 1.290 145 A CA -0.482 51.538 52.037 -0.028 0.000 0.893 145 A CB 0.585 19.601 19.000 0.027 0.000 1.165 145 A HN 0.469 nan 8.150 nan 0.000 0.530 146 V N 4.014 123.830 119.914 -0.163 0.000 2.406 146 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 146 V C -0.001 176.003 176.094 -0.151 0.000 1.043 146 V CA -0.229 61.897 62.300 -0.289 0.000 0.915 146 V CB 1.031 32.585 31.823 -0.449 0.000 0.988 146 V HN 0.601 nan 8.190 nan 0.000 0.466 147 V N 4.168 124.033 119.914 -0.082 0.000 2.555 147 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 147 V C 0.113 176.225 176.094 0.029 0.000 1.038 147 V CA -0.241 62.043 62.300 -0.027 0.000 0.887 147 V CB 1.855 33.648 31.823 -0.049 0.000 0.991 147 V HN 0.928 nan 8.190 nan 0.000 0.434 148 T N 3.343 117.906 114.554 0.015 0.000 2.716 148 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 148 T C -0.615 174.054 174.700 -0.051 0.000 1.052 148 T CA -0.710 61.422 62.100 0.055 0.000 1.024 148 T CB 1.822 70.893 68.868 0.338 0.000 1.349 148 T HN 0.569 nan 8.240 nan 0.000 0.525 149 R N 1.558 122.093 120.500 0.058 0.000 2.700 149 R HA 0.378 4.718 4.340 -0.000 0.000 0.253 149 R C 0.181 176.536 176.300 0.092 0.000 1.091 149 R CA -0.736 55.391 56.100 0.044 0.000 1.104 149 R CB 0.531 30.881 30.300 0.084 0.000 1.202 149 R HN 0.834 nan 8.270 nan 0.000 0.532 150 E N 0.485 120.726 120.200 0.067 0.000 2.436 150 E HA -0.022 4.328 4.350 -0.000 0.000 0.262 150 E C 0.453 177.110 176.600 0.095 0.000 1.063 150 E CA 0.391 56.833 56.400 0.069 0.000 0.944 150 E CB 0.432 30.160 29.700 0.048 0.000 0.950 150 E HN 0.557 nan 8.360 nan 0.000 0.444 151 A N 3.077 125.947 122.820 0.083 0.000 1.948 151 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 151 A C 2.072 179.715 177.584 0.099 0.000 1.177 151 A CA 2.345 54.439 52.037 0.095 0.000 0.636 151 A CB -0.789 18.256 19.000 0.075 0.000 0.815 151 A HN 0.755 nan 8.150 nan 0.000 0.449 152 S N -0.767 114.977 115.700 0.073 0.000 2.631 152 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 152 S C 0.715 175.355 174.600 0.068 0.000 0.958 152 S CA 0.420 58.654 58.200 0.056 0.000 0.920 152 S CB -0.560 62.660 63.200 0.032 0.000 0.776 152 S HN 0.478 nan 8.310 nan 0.000 0.517 153 S N 0.753 116.517 115.700 0.107 0.000 2.505 153 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 153 S C 1.414 176.109 174.600 0.157 0.000 1.274 153 S CA -0.176 58.098 58.200 0.123 0.000 1.053 153 S CB 0.718 64.012 63.200 0.157 0.000 0.919 153 S HN 0.453 nan 8.310 nan 0.000 0.490 154 G N 3.595 112.470 108.800 0.125 0.000 2.422 154 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 154 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 154 G C 1.262 176.288 174.900 0.210 0.000 1.140 154 G CA 1.087 46.269 45.100 0.138 0.000 0.775 154 G HN 0.722 nan 8.290 nan 0.000 0.545 155 T N 0.086 114.768 114.554 0.213 0.000 2.746 155 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 155 T C 2.316 177.168 174.700 0.253 0.000 1.039 155 T CA 1.217 63.466 62.100 0.247 0.000 1.142 155 T CB -0.079 68.952 68.868 0.272 0.000 0.866 155 T HN 0.329 nan 8.240 nan 0.000 0.444 156 R N -0.430 120.254 120.500 0.307 0.000 2.073 156 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 156 R C 2.298 178.690 176.300 0.153 0.000 1.134 156 R CA 1.398 57.654 56.100 0.260 0.000 0.952 156 R CB -0.528 29.971 30.300 0.332 0.000 0.850 156 R HN 0.433 nan 8.270 nan 0.000 0.433 157 Y N 1.017 121.366 120.300 0.082 0.000 2.165 157 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 157 Y C 2.416 178.324 175.900 0.014 0.000 1.155 157 Y CA 2.239 60.365 58.100 0.044 0.000 1.164 157 Y CB -0.185 38.299 38.460 0.040 0.000 0.978 157 Y HN 0.094 nan 8.280 nan 0.000 0.513 158 S N -0.130 115.662 115.700 0.152 0.000 2.371 158 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 158 S C 1.742 176.288 174.600 -0.090 0.000 1.029 158 S CA 1.084 59.315 58.200 0.053 0.000 0.978 158 S CB -0.806 62.472 63.200 0.129 0.000 0.833 158 S HN 0.575 nan 8.310 nan 0.000 0.466 159 F N 2.646 122.428 119.950 -0.280 0.000 2.091 159 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 159 F C 2.185 177.737 175.800 -0.412 0.000 1.103 159 F CA 1.762 59.474 58.000 -0.480 0.000 1.228 159 F CB -0.417 37.968 39.000 -1.025 0.000 0.984 159 F HN 0.212 nan 8.300 nan 0.000 0.477 160 E N -0.835 119.143 120.200 -0.370 0.000 2.110 160 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 160 E C 2.384 178.760 176.600 -0.373 0.000 0.988 160 E CA 1.242 57.422 56.400 -0.368 0.000 0.804 160 E CB -0.357 29.221 29.700 -0.203 0.000 0.745 160 E HN 0.410 nan 8.360 nan 0.000 0.458 161 S N 0.216 115.690 115.700 -0.377 0.000 2.371 161 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 161 S C 1.183 175.648 174.600 -0.225 0.000 1.029 161 S CA 0.235 58.260 58.200 -0.292 0.000 0.978 161 S CB -0.102 62.938 63.200 -0.266 0.000 0.833 161 S HN 0.033 nan 8.310 nan 0.000 0.466 165 L N 2.936 124.162 121.223 0.004 0.000 2.998 165 L HA 0.310 4.649 4.340 -0.000 0.000 0.234 165 L C 0.999 177.857 176.870 -0.020 0.000 1.350 165 L CA 0.254 55.102 54.840 0.012 0.000 1.202 165 L CB -0.208 41.798 42.059 -0.089 0.000 1.583 165 L HN 0.400 nan 8.230 nan 0.000 0.456 166 T N -2.634 111.915 114.554 -0.008 0.000 2.926 166 T HA 0.665 5.015 4.350 -0.000 0.000 0.289 166 T C -0.543 174.169 174.700 0.020 0.000 1.054 166 T CA -0.892 61.201 62.100 -0.012 0.000 1.015 166 T CB 2.746 71.586 68.868 -0.047 0.000 1.167 166 T HN 0.230 nan 8.240 nan 0.000 0.526 167 K N -0.293 120.118 120.400 0.019 0.000 2.512 167 K HA 0.614 4.934 4.320 -0.000 0.000 0.263 167 K C -1.322 175.291 176.600 0.021 0.000 0.966 167 K CA -0.840 55.462 56.287 0.025 0.000 0.851 167 K CB 1.909 34.426 32.500 0.028 0.000 1.395 167 K HN 0.495 nan 8.250 nan 0.000 0.440 168 T N 1.557 116.123 114.554 0.020 0.000 2.744 168 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 168 T C -0.975 173.737 174.700 0.020 0.000 0.957 168 T CA -0.470 61.641 62.100 0.020 0.000 1.002 168 T CB 0.758 69.636 68.868 0.016 0.000 0.919 168 T HN 0.349 nan 8.240 nan 0.000 0.468 169 V N 5.915 125.842 119.914 0.022 0.000 2.419 169 V HA 0.349 4.468 4.120 -0.000 0.000 0.287 169 V C -0.039 176.067 176.094 0.020 0.000 1.017 169 V CA -1.137 61.175 62.300 0.020 0.000 0.844 169 V CB 1.198 33.035 31.823 0.022 0.000 1.011 169 V HN 0.971 nan 8.190 nan 0.000 0.429 170 K N 3.958 124.368 120.400 0.017 0.000 3.257 170 K HA -0.210 4.110 4.320 -0.000 0.000 0.270 170 K C -0.013 176.597 176.600 0.017 0.000 0.984 170 K CA 0.771 57.067 56.287 0.016 0.000 0.739 170 K CB -1.078 31.431 32.500 0.015 0.000 1.351 170 K HN 0.895 nan 8.250 nan 0.000 0.463 171 D N -1.261 119.149 120.400 0.017 0.000 2.945 171 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 171 D C -0.003 176.311 176.300 0.023 0.000 1.158 171 D CA 1.469 55.480 54.000 0.018 0.000 0.805 171 D CB -0.342 40.467 40.800 0.015 0.000 1.098 171 D HN 0.626 nan 8.370 nan 0.000 0.426 172 R N 0.454 120.970 120.500 0.027 0.000 2.673 172 R HA 0.233 4.573 4.340 -0.000 0.000 0.281 172 R C -0.668 175.655 176.300 0.038 0.000 0.991 172 R CA -0.587 55.534 56.100 0.036 0.000 0.896 172 R CB 1.672 31.994 30.300 0.037 0.000 1.201 172 R HN -0.255 nan 8.270 nan 0.000 0.457 173 E N 1.816 122.043 120.200 0.046 0.000 2.354 173 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 173 E C -0.630 176.002 176.600 0.054 0.000 1.036 173 E CA -0.243 56.181 56.400 0.041 0.000 0.876 173 E CB 1.673 31.392 29.700 0.032 0.000 1.009 173 E HN 0.284 nan 8.360 nan 0.000 0.416 174 V N 0.963 120.901 119.914 0.040 0.000 3.130 174 V HA 0.262 4.382 4.120 -0.000 0.000 0.310 174 V C 0.046 176.160 176.094 0.035 0.000 1.158 174 V CA -0.901 61.428 62.300 0.049 0.000 1.029 174 V CB 2.364 34.212 31.823 0.041 0.000 1.057 174 V HN 0.684 nan 8.190 nan 0.000 0.436 175 S N 0.541 116.268 115.700 0.045 0.000 2.549 175 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 175 S C 0.195 174.814 174.600 0.031 0.000 1.321 175 S CA 0.080 58.303 58.200 0.038 0.000 1.054 175 S CB 0.407 63.647 63.200 0.067 0.000 0.899 175 S HN 0.843 nan 8.310 nan 0.000 0.497 176 D N 2.862 123.274 120.400 0.020 0.000 2.501 176 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 176 D C 0.443 176.742 176.300 -0.002 0.000 1.198 176 D CA -0.236 53.769 54.000 0.009 0.000 0.830 176 D CB 0.176 40.980 40.800 0.007 0.000 1.014 176 D HN 0.467 nan 8.370 nan 0.000 0.496 177 V N -1.010 118.929 119.914 0.042 0.000 2.963 177 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 177 V C 0.798 176.909 176.094 0.028 0.000 1.077 177 V CA -1.045 61.300 62.300 0.074 0.000 1.124 177 V CB 0.409 32.340 31.823 0.180 0.000 0.987 177 V HN 0.201 nan 8.190 nan 0.000 0.487 178 A N 5.677 128.496 122.820 -0.001 0.000 2.591 178 A HA 0.227 4.547 4.320 -0.000 0.000 0.244 178 A C -0.301 177.278 177.584 -0.009 0.000 1.031 178 A CA 0.115 52.134 52.037 -0.030 0.000 0.767 178 A CB -0.599 18.360 19.000 -0.069 0.000 0.942 178 A HN 0.964 nan 8.150 nan 0.000 0.514 179 P HA -0.156 nan 4.420 nan 0.000 0.221 179 P C 1.077 178.373 177.300 -0.006 0.000 1.145 179 P CA 1.876 64.976 63.100 -0.001 0.000 0.795 179 P CB -0.276 31.422 31.700 -0.003 0.000 0.775 180 T N -3.551 110.991 114.554 -0.020 0.000 3.169 180 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 180 T C 0.964 175.644 174.700 -0.034 0.000 1.111 180 T CA -0.265 61.819 62.100 -0.027 0.000 1.010 180 T CB -0.528 68.317 68.868 -0.038 0.000 0.984 180 T HN 0.091 nan 8.240 nan 0.000 0.537 181 A N 1.446 124.249 122.820 -0.027 0.000 2.425 181 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 181 A C 0.127 177.706 177.584 -0.008 0.000 1.077 181 A CA -0.471 51.548 52.037 -0.030 0.000 0.781 181 A CB 0.014 19.020 19.000 0.010 0.000 1.020 181 A HN 0.594 nan 8.150 nan 0.000 0.494 182 L N 2.157 123.371 121.223 -0.014 0.000 2.289 182 L HA 0.403 4.743 4.340 -0.000 0.000 0.285 182 L C -0.421 176.449 176.870 0.001 0.000 1.049 182 L CA -0.614 54.221 54.840 -0.007 0.000 0.804 182 L CB 1.527 43.577 42.059 -0.015 0.000 1.195 182 L HN 0.415 nan 8.230 nan 0.000 0.428 183 V N 4.201 124.119 119.914 0.007 0.000 2.439 183 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 183 V C 0.094 176.182 176.094 -0.010 0.000 1.039 183 V CA -0.590 61.716 62.300 0.009 0.000 0.913 183 V CB 1.821 33.658 31.823 0.024 0.000 0.983 183 V HN 0.539 nan 8.190 nan 0.000 0.460 184 V N 2.530 122.427 119.914 -0.029 0.000 2.919 184 V HA 0.658 4.778 4.120 -0.000 0.000 0.316 184 V C 0.413 176.491 176.094 -0.027 0.000 1.077 184 V CA -0.662 61.617 62.300 -0.036 0.000 0.977 184 V CB 2.133 33.921 31.823 -0.059 0.000 1.039 184 V HN 0.825 nan 8.190 nan 0.000 0.441 185 N N 0.939 119.628 118.700 -0.019 0.000 2.238 185 N HA 0.216 4.956 4.740 -0.000 0.000 0.222 185 N C -0.075 175.433 175.510 -0.003 0.000 1.133 185 N CA 0.457 53.505 53.050 -0.004 0.000 0.854 185 N CB 0.290 38.779 38.487 0.002 0.000 1.041 185 N HN 1.185 nan 8.380 nan 0.000 0.510 186 S N -1.790 113.900 115.700 -0.017 0.000 2.587 186 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 186 S C 0.130 174.711 174.600 -0.031 0.000 1.154 186 S CA -0.879 57.314 58.200 -0.011 0.000 0.824 186 S CB 0.903 64.100 63.200 -0.005 0.000 1.118 186 S HN -0.035 nan 8.310 nan 0.000 0.462 187 N N 0.963 119.653 118.700 -0.016 0.000 2.149 187 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 187 N C 0.675 176.166 175.510 -0.032 0.000 1.019 187 N CA 1.281 54.314 53.050 -0.028 0.000 0.857 187 N CB -0.273 38.216 38.487 0.005 0.000 0.997 187 N HN 0.656 nan 8.380 nan 0.000 0.426 192 T N 2.635 117.194 114.554 0.010 0.000 2.788 192 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 192 T C 1.632 176.374 174.700 0.069 0.000 1.044 192 T CA 1.379 63.500 62.100 0.036 0.000 1.139 192 T CB -0.129 68.713 68.868 -0.042 0.000 0.867 192 T HN 0.002 nan 8.240 nan 0.000 0.454 193 L N 1.051 122.283 121.223 0.016 0.000 2.017 193 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 193 L C 2.487 179.396 176.870 0.065 0.000 1.073 193 L CA 1.437 56.295 54.840 0.031 0.000 0.745 193 L CB -0.668 41.389 42.059 -0.003 0.000 0.894 193 L HN 0.082 nan 8.230 nan 0.000 0.432 194 V N 0.043 119.983 119.914 0.043 0.000 2.358 194 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 194 V C 2.453 178.574 176.094 0.046 0.000 1.047 194 V CA 1.853 64.179 62.300 0.044 0.000 1.035 194 V CB -0.953 30.886 31.823 0.026 0.000 0.658 194 V HN 0.638 nan 8.190 nan 0.000 0.452 195 N N 0.168 118.907 118.700 0.065 0.000 2.091 195 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 195 N C 1.656 177.141 175.510 -0.041 0.000 1.021 195 N CA 2.101 55.177 53.050 0.044 0.000 0.862 195 N CB -0.142 38.413 38.487 0.112 0.000 1.018 195 N HN 0.618 nan 8.380 nan 0.000 0.429 196 H N -0.635 118.429 119.070 -0.011 0.000 2.548 196 H HA 0.304 4.860 4.556 -0.000 0.000 0.265 196 H C -0.303 175.023 175.328 -0.004 0.000 0.969 196 H CA 0.255 56.298 56.048 -0.008 0.000 1.155 196 H CB 0.291 30.049 29.762 -0.007 0.000 1.394 196 H HN 0.139 nan 8.280 nan 0.000 0.570 197 N N -0.163 118.570 118.700 0.055 0.000 2.549 197 N HA 0.017 4.756 4.740 -0.000 0.000 0.281 197 N C 0.526 176.051 175.510 0.025 0.000 1.084 197 N CA 0.222 53.301 53.050 0.048 0.000 0.862 197 N CB 1.873 40.402 38.487 0.070 0.000 1.333 197 N HN 0.234 nan 8.380 nan 0.000 0.523 198 T N -1.362 113.192 114.554 0.001 0.000 2.849 198 T HA -0.234 4.116 4.350 -0.000 0.000 0.270 198 T C 1.575 176.267 174.700 -0.014 0.000 1.066 198 T CA 1.128 63.207 62.100 -0.034 0.000 1.130 198 T CB 0.018 68.858 68.868 -0.048 0.000 0.864 198 T HN 0.495 nan 8.240 nan 0.000 0.481 199 Q N 1.540 121.399 119.800 0.098 0.000 2.451 199 Q HA 0.331 4.671 4.340 -0.000 0.000 0.206 199 Q C 0.915 177.193 176.000 0.463 0.000 0.947 199 Q CA 0.477 56.460 55.803 0.300 0.000 0.937 199 Q CB -0.417 28.468 28.738 0.246 0.000 1.025 199 Q HN 0.652 nan 8.270 nan 0.000 0.511 200 A N 1.183 124.156 122.820 0.254 0.000 2.302 200 A HA 0.582 4.902 4.320 -0.000 0.000 0.285 200 A C -0.711 177.068 177.584 0.325 0.000 1.105 200 A CA -0.544 51.632 52.037 0.233 0.000 0.816 200 A CB 1.586 20.654 19.000 0.112 0.000 1.067 200 A HN 0.180 nan 8.150 nan 0.000 0.489 201 V N 1.210 121.297 119.914 0.288 0.000 2.709 201 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 201 V C 0.242 176.451 176.094 0.192 0.000 1.062 201 V CA 0.649 63.137 62.300 0.313 0.000 0.901 201 V CB 1.863 33.945 31.823 0.432 0.000 1.003 201 V HN 1.556 nan 8.190 nan 0.000 0.425 202 G N 4.410 113.315 108.800 0.174 0.000 2.827 202 G HA2 0.793 4.753 3.960 -0.000 0.000 0.296 202 G HA3 0.793 4.753 3.960 -0.000 0.000 0.296 202 G C -1.524 173.400 174.900 0.040 0.000 1.362 202 G CA -0.496 44.636 45.100 0.053 0.000 0.809 202 G HN 1.187 nan 8.290 nan 0.000 0.522 203 F N -0.581 119.286 119.950 -0.138 0.000 2.578 203 F HA 0.851 5.378 4.527 -0.000 0.000 0.311 203 F C -0.487 175.247 175.800 -0.109 0.000 1.094 203 F CA -1.550 56.325 58.000 -0.207 0.000 0.923 203 F CB 1.643 40.288 39.000 -0.591 0.000 1.230 203 F HN 0.644 nan 8.300 nan 0.000 0.450 204 I N -0.367 120.243 120.570 0.067 0.000 3.095 204 I HA 0.712 4.882 4.170 -0.000 0.000 0.310 204 I C -0.534 175.639 176.117 0.094 0.000 1.196 204 I CA -1.275 60.049 61.300 0.040 0.000 0.985 204 I CB 2.353 40.349 38.000 -0.008 0.000 1.250 204 I HN 0.773 nan 8.210 nan 0.000 0.446 205 S N 2.718 118.463 115.700 0.074 0.000 2.549 205 S HA 0.166 4.636 4.470 -0.000 0.000 0.283 205 S C 0.994 175.606 174.600 0.019 0.000 1.320 205 S CA -0.467 57.771 58.200 0.063 0.000 1.058 205 S CB 1.082 64.313 63.200 0.052 0.000 0.882 205 S HN 0.814 nan 8.310 nan 0.000 0.498 206 I N 3.144 123.717 120.570 0.005 0.000 2.248 206 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 206 I C 2.189 178.271 176.117 -0.059 0.000 1.107 206 I CA 1.881 63.162 61.300 -0.032 0.000 1.373 206 I CB -0.841 37.126 38.000 -0.055 0.000 1.055 206 I HN 0.903 nan 8.210 nan 0.000 0.418 207 G N -0.360 108.389 108.800 -0.085 0.000 2.470 207 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 207 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 207 G C 1.576 176.437 174.900 -0.064 0.000 1.121 207 G CA 0.862 45.903 45.100 -0.098 0.000 0.766 207 G HN 0.577 nan 8.290 nan 0.000 0.553 208 S N -0.421 115.254 115.700 -0.042 0.000 2.575 208 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 208 S C 0.712 175.298 174.600 -0.023 0.000 0.966 208 S CA -0.386 57.798 58.200 -0.026 0.000 0.911 208 S CB 0.169 63.362 63.200 -0.012 0.000 0.780 208 S HN -0.018 nan 8.310 nan 0.000 0.514 209 V N 4.082 123.980 119.914 -0.027 0.000 2.599 209 V HA 0.317 4.437 4.120 -0.000 0.000 0.300 209 V C 0.203 176.283 176.094 -0.025 0.000 1.034 209 V CA 0.324 62.611 62.300 -0.023 0.000 1.115 209 V CB -0.036 31.770 31.823 -0.028 0.000 0.934 209 V HN 0.780 nan 8.190 nan 0.000 0.485 210 D N 3.656 124.045 120.400 -0.019 0.000 2.759 210 D HA 0.312 4.952 4.640 -0.000 0.000 0.321 210 D C 0.103 176.393 176.300 -0.016 0.000 1.267 210 D CA -0.839 53.150 54.000 -0.019 0.000 0.933 210 D CB 0.811 41.601 40.800 -0.016 0.000 1.431 210 D HN 0.032 nan 8.370 nan 0.000 0.504 211 K N -0.239 120.152 120.400 -0.016 0.000 2.555 211 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 211 K C 1.469 178.060 176.600 -0.016 0.000 1.032 211 K CA 0.760 57.037 56.287 -0.017 0.000 1.004 211 K CB -0.510 31.980 32.500 -0.018 0.000 0.804 211 K HN 0.534 nan 8.250 nan 0.000 0.496 212 S N -0.335 115.359 115.700 -0.010 0.000 2.481 212 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 212 S C 1.021 175.617 174.600 -0.008 0.000 0.996 212 S CA 0.115 58.313 58.200 -0.004 0.000 0.942 212 S CB -0.464 62.744 63.200 0.012 0.000 0.768 212 S HN 0.040 nan 8.310 nan 0.000 0.520 213 V N -2.347 117.561 119.914 -0.010 0.000 3.159 213 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 213 V C -1.016 175.071 176.094 -0.012 0.000 1.190 213 V CA -1.358 60.937 62.300 -0.008 0.000 1.037 213 V CB 1.971 33.794 31.823 0.001 0.000 1.060 213 V HN 0.124 nan 8.190 nan 0.000 0.437 214 K N 1.843 122.237 120.400 -0.010 0.000 2.425 214 K HA 0.784 5.104 4.320 -0.000 0.000 0.259 214 K C -0.185 176.423 176.600 0.014 0.000 0.978 214 K CA -0.279 56.003 56.287 -0.009 0.000 0.883 214 K CB 1.406 33.890 32.500 -0.027 0.000 1.110 214 K HN 1.265 nan 8.250 nan 0.000 0.436 215 A N 5.484 128.314 122.820 0.017 0.000 2.388 215 A HA 0.430 4.750 4.320 -0.000 0.000 0.257 215 A C 0.159 177.777 177.584 0.056 0.000 1.095 215 A CA -0.686 51.376 52.037 0.040 0.000 0.791 215 A CB 0.019 19.029 19.000 0.016 0.000 1.029 215 A HN 0.855 nan 8.150 nan 0.000 0.489 216 I N -0.644 119.989 120.570 0.106 0.000 2.910 216 I HA 0.520 4.690 4.170 -0.000 0.000 0.310 216 I C -0.134 176.097 176.117 0.190 0.000 1.043 216 I CA -1.062 60.315 61.300 0.129 0.000 1.053 216 I CB 1.424 39.514 38.000 0.150 0.000 1.242 216 I HN 0.676 nan 8.210 nan 0.000 0.452 217 Q N 1.588 121.497 119.800 0.182 0.000 2.421 217 Q HA 0.286 4.626 4.340 -0.000 0.000 0.255 217 Q C -1.419 174.793 176.000 0.353 0.000 1.013 217 Q CA 0.061 56.014 55.803 0.249 0.000 0.895 217 Q CB 1.080 29.910 28.738 0.153 0.000 1.271 217 Q HN 0.550 nan 8.270 nan 0.000 0.460 218 F N 1.510 121.603 119.950 0.238 0.000 2.507 218 F HA 0.179 4.705 4.527 -0.000 0.000 0.325 218 F C -0.303 175.529 175.800 0.053 0.000 1.116 218 F CA -0.783 57.284 58.000 0.111 0.000 0.930 218 F CB 1.157 40.142 39.000 -0.025 0.000 1.146 218 F HN 0.556 nan 8.300 nan 0.000 0.447 219 E N 5.091 124.927 120.200 -0.607 0.000 2.199 219 E HA -0.323 4.027 4.350 -0.000 0.000 0.208 219 E C 0.451 176.970 176.600 -0.135 0.000 1.310 219 E CA 1.331 57.488 56.400 -0.405 0.000 0.709 219 E CB -0.881 28.520 29.700 -0.500 0.000 1.127 219 E HN 0.907 nan 8.360 nan 0.000 0.354 220 K N -3.665 116.707 120.400 -0.048 0.000 3.426 220 K HA -0.268 4.052 4.320 -0.000 0.000 0.315 220 K C 0.161 176.800 176.600 0.065 0.000 1.293 220 K CA 1.203 57.500 56.287 0.017 0.000 0.955 220 K CB -1.046 31.452 32.500 -0.003 0.000 1.238 220 K HN 0.435 nan 8.250 nan 0.000 0.441 221 A N 1.318 124.216 122.820 0.130 0.000 2.305 221 A HA 0.394 4.714 4.320 -0.000 0.000 0.322 221 A C -0.255 177.480 177.584 0.252 0.000 1.187 221 A CA -0.686 51.467 52.037 0.193 0.000 0.825 221 A CB 0.621 19.779 19.000 0.263 0.000 1.164 221 A HN 0.124 nan 8.150 nan 0.000 0.498 222 D N 3.222 123.692 120.400 0.116 0.000 2.382 222 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 222 D C -2.249 173.928 176.300 -0.206 0.000 1.120 222 D CA -0.910 53.095 54.000 0.008 0.000 0.890 222 D CB 0.938 41.725 40.800 -0.023 0.000 1.201 222 D HN 0.272 nan 8.370 nan 0.000 0.433 223 P HA 0.062 nan 4.420 nan 0.000 0.260 223 P C -0.510 176.522 177.300 -0.448 0.000 1.651 223 P CA -0.270 62.286 63.100 -0.907 0.000 1.139 223 P CB -0.175 31.100 31.700 -0.708 0.000 1.756 224 T N -1.601 112.746 114.554 -0.346 0.000 2.924 224 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 224 T C 1.287 175.900 174.700 -0.146 0.000 1.045 224 T CA -0.547 61.444 62.100 -0.183 0.000 1.015 224 T CB 1.175 69.980 68.868 -0.106 0.000 1.103 224 T HN -0.046 nan 8.240 nan 0.000 0.496 225 S N 0.613 116.257 115.700 -0.094 0.000 2.353 225 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 225 S C 1.634 176.207 174.600 -0.045 0.000 1.035 225 S CA 1.872 60.037 58.200 -0.058 0.000 1.025 225 S CB -0.674 62.506 63.200 -0.033 0.000 0.902 225 S HN 0.970 nan 8.310 nan 0.000 0.440 226 D N 1.430 121.809 120.400 -0.035 0.000 2.116 226 D HA -0.130 4.510 4.640 -0.000 0.000 0.193 226 D C 1.775 178.061 176.300 -0.024 0.000 0.998 226 D CA 1.210 55.199 54.000 -0.019 0.000 0.836 226 D CB -0.228 40.566 40.800 -0.011 0.000 0.951 226 D HN 0.146 nan 8.370 nan 0.000 0.449 227 N N -0.257 118.426 118.700 -0.029 0.000 2.309 227 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 227 N C 1.856 177.356 175.510 -0.018 0.000 1.018 227 N CA 0.422 53.474 53.050 0.003 0.000 0.876 227 N CB -0.086 38.422 38.487 0.035 0.000 0.972 227 N HN 0.401 nan 8.380 nan 0.000 0.434 228 I N 0.555 121.079 120.570 -0.076 0.000 2.286 228 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 228 I C 2.181 178.028 176.117 -0.450 0.000 1.104 228 I CA 0.686 61.868 61.300 -0.197 0.000 1.397 228 I CB -0.172 37.748 38.000 -0.134 0.000 1.072 228 I HN 0.036 nan 8.210 nan 0.000 0.417 229 A N 0.688 123.364 122.820 -0.240 0.000 1.930 229 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 229 A C 2.183 179.749 177.584 -0.029 0.000 1.175 229 A CA 1.462 53.402 52.037 -0.163 0.000 0.627 229 A CB -0.352 18.660 19.000 0.021 0.000 0.815 229 A HN 0.327 nan 8.150 nan 0.000 0.443 230 K N -2.080 118.317 120.400 -0.005 0.000 2.459 230 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 230 K C -0.165 176.530 176.600 0.158 0.000 1.030 230 K CA 0.549 56.888 56.287 0.086 0.000 1.026 230 K CB -0.015 32.515 32.500 0.049 0.000 0.809 230 K HN 0.618 nan 8.250 nan 0.000 0.504 231 H N -1.053 117.964 119.070 -0.088 0.000 2.992 231 H HA -0.159 4.397 4.556 -0.000 0.000 0.266 231 H C 1.277 176.597 175.328 -0.015 0.000 1.200 231 H CA 1.203 57.203 56.048 -0.080 0.000 1.135 231 H CB -2.377 27.327 29.762 -0.097 0.000 1.282 231 H HN 0.415 nan 8.280 nan 0.000 0.351 232 T N -4.358 110.244 114.554 0.080 0.000 2.904 232 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 232 T C 0.841 175.616 174.700 0.125 0.000 1.059 232 T CA 1.081 63.232 62.100 0.085 0.000 1.137 232 T CB 0.009 68.921 68.868 0.073 0.000 0.879 232 T HN 0.416 nan 8.240 nan 0.000 0.467 233 Y N 2.472 122.772 120.300 0.001 0.000 2.425 233 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 233 Y C 1.260 177.168 175.900 0.014 0.000 0.976 233 Y CA -1.225 56.897 58.100 0.037 0.000 1.190 233 Y CB 0.948 39.411 38.460 0.005 0.000 1.136 233 Y HN 0.075 nan 8.280 nan 0.000 0.517 234 Q N 4.205 123.829 119.800 -0.292 0.000 2.389 234 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 234 Q C 0.076 175.894 176.000 -0.303 0.000 0.944 234 Q CA 0.399 56.099 55.803 -0.172 0.000 0.908 234 Q CB 0.281 29.030 28.738 0.017 0.000 1.002 234 Q HN 0.674 nan 8.270 nan 0.000 0.493 235 L N 2.381 123.216 121.223 -0.646 0.000 2.391 235 L HA 0.143 4.483 4.340 -0.000 0.000 0.249 235 L C -0.097 176.737 176.870 -0.059 0.000 1.308 235 L CA -0.446 54.150 54.840 -0.408 0.000 1.209 235 L CB -0.474 41.258 42.059 -0.544 0.000 1.401 235 L HN 0.071 nan 8.230 nan 0.000 0.416 236 S N 1.598 117.275 115.700 -0.039 0.000 2.618 236 S HA 0.857 5.327 4.470 -0.000 0.000 0.277 236 S C -0.691 173.962 174.600 0.089 0.000 1.138 236 S CA -1.084 57.140 58.200 0.041 0.000 0.844 236 S CB 2.764 65.946 63.200 -0.030 0.000 1.127 236 S HN 0.546 nan 8.310 nan 0.000 0.474 237 R N -0.453 120.137 120.500 0.149 0.000 2.725 237 R HA 0.737 5.076 4.340 -0.000 0.000 0.277 237 R C -3.362 173.054 176.300 0.193 0.000 0.987 237 R CA -2.113 54.085 56.100 0.164 0.000 0.901 237 R CB 1.595 31.979 30.300 0.140 0.000 1.207 237 R HN 0.422 nan 8.270 nan 0.000 0.463 238 P HA 0.208 nan 4.420 nan 0.000 0.282 238 P C -1.078 176.245 177.300 0.038 0.000 1.249 238 P CA -0.374 62.608 63.100 -0.196 0.000 0.806 238 P CB 0.482 31.845 31.700 -0.563 0.000 0.984 239 F N 2.260 121.994 119.950 -0.361 0.000 2.334 239 F HA 0.380 4.907 4.527 -0.000 0.000 0.367 239 F C 0.548 176.116 175.800 -0.388 0.000 1.115 239 F CA -0.995 56.807 58.000 -0.331 0.000 1.116 239 F CB 0.129 38.934 39.000 -0.326 0.000 1.230 239 F HN 0.024 nan 8.300 nan 0.000 0.484 240 L N 4.682 125.778 121.223 -0.212 0.000 2.334 240 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 240 L C -0.321 176.322 176.870 -0.378 0.000 1.036 240 L CA -0.820 53.842 54.840 -0.297 0.000 0.807 240 L CB 1.932 43.864 42.059 -0.212 0.000 1.231 240 L HN 0.227 nan 8.230 nan 0.000 0.438 241 I N 3.752 123.970 120.570 -0.588 0.000 2.378 241 I HA 0.397 4.566 4.170 -0.000 0.000 0.291 241 I C -0.423 175.508 176.117 -0.309 0.000 0.992 241 I CA -0.511 60.438 61.300 -0.583 0.000 1.154 241 I CB 1.609 38.981 38.000 -1.047 0.000 1.315 241 I HN 0.313 nan 8.210 nan 0.000 0.448 242 L N 7.287 128.430 121.223 -0.133 0.000 2.346 242 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 242 L C -0.018 176.895 176.870 0.073 0.000 1.007 242 L CA -0.197 54.634 54.840 -0.015 0.000 0.818 242 L CB 1.290 43.289 42.059 -0.100 0.000 1.284 242 L HN 0.647 nan 8.230 nan 0.000 0.424 243 H N 0.573 119.536 119.070 -0.178 0.000 2.950 243 H HA 0.291 4.847 4.556 -0.000 0.000 0.307 243 H C -1.842 173.313 175.328 -0.288 0.000 1.403 243 H CA -0.886 55.027 56.048 -0.225 0.000 1.145 243 H CB 0.459 30.198 29.762 -0.039 0.000 1.844 243 H HN 0.352 nan 8.280 nan 0.000 0.515 244 Y N 1.907 122.167 120.300 -0.067 0.000 2.880 244 Y HA 0.216 4.766 4.550 -0.000 0.000 0.329 244 Y C 1.683 177.468 175.900 -0.192 0.000 1.156 244 Y CA 0.110 58.147 58.100 -0.105 0.000 1.348 244 Y CB 0.862 39.321 38.460 -0.001 0.000 1.280 244 Y HN 0.678 nan 8.280 nan 0.000 0.516 245 S N -0.637 114.824 115.700 -0.398 0.000 2.383 245 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 245 S C 1.260 175.798 174.600 -0.104 0.000 1.030 245 S CA 1.623 59.664 58.200 -0.265 0.000 1.002 245 S CB 0.028 62.948 63.200 -0.467 0.000 0.829 245 S HN 0.570 nan 8.310 nan 0.000 0.467 246 D N 1.455 121.810 120.400 -0.075 0.000 2.264 246 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 246 D C 1.229 177.544 176.300 0.025 0.000 0.966 246 D CA 0.837 54.842 54.000 0.007 0.000 0.864 246 D CB -0.347 40.496 40.800 0.072 0.000 0.933 246 D HN 0.446 nan 8.370 nan 0.000 0.499 247 N N -0.527 118.203 118.700 0.050 0.000 2.200 247 N HA 0.180 4.919 4.740 -0.000 0.000 0.224 247 N C -0.692 174.855 175.510 0.063 0.000 1.179 247 N CA -0.178 52.888 53.050 0.027 0.000 0.877 247 N CB 0.678 39.136 38.487 -0.049 0.000 1.072 247 N HN -0.054 nan 8.380 nan 0.000 0.519 248 A N 0.397 123.272 122.820 0.091 0.000 2.316 248 A HA 0.392 4.712 4.320 -0.000 0.000 0.284 248 A C -0.053 177.579 177.584 0.080 0.000 1.115 248 A CA -0.582 51.524 52.037 0.116 0.000 0.812 248 A CB 0.216 19.320 19.000 0.173 0.000 1.064 248 A HN 0.491 nan 8.150 nan 0.000 0.489 249 D N 0.633 121.079 120.400 0.077 0.000 2.398 249 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 249 D C 0.661 176.998 176.300 0.062 0.000 1.227 249 D CA -0.241 53.794 54.000 0.059 0.000 0.980 249 D CB 0.448 41.279 40.800 0.051 0.000 1.106 249 D HN 0.431 nan 8.370 nan 0.000 0.493 250 E N -0.976 119.257 120.200 0.054 0.000 2.046 250 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 250 E C 2.074 178.716 176.600 0.069 0.000 0.982 250 E CA 1.746 58.180 56.400 0.058 0.000 0.800 250 E CB -0.280 29.451 29.700 0.051 0.000 0.756 250 E HN 0.691 nan 8.360 nan 0.000 0.449 251 Q N -0.896 118.946 119.800 0.070 0.000 2.170 251 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 251 Q C 1.887 177.936 176.000 0.082 0.000 0.976 251 Q CA 1.799 57.652 55.803 0.083 0.000 0.858 251 Q CB -0.532 28.250 28.738 0.073 0.000 0.907 251 Q HN 0.075 nan 8.270 nan 0.000 0.433 252 T N 1.480 116.076 114.554 0.070 0.000 2.674 252 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 252 T C 1.605 176.350 174.700 0.075 0.000 1.039 252 T CA 1.538 63.685 62.100 0.078 0.000 1.150 252 T CB -0.092 68.830 68.868 0.090 0.000 0.864 252 T HN 0.329 nan 8.240 nan 0.000 0.427 253 K N 0.790 121.235 120.400 0.075 0.000 2.152 253 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 253 K C 2.365 178.986 176.600 0.034 0.000 1.048 253 K CA 1.244 57.562 56.287 0.052 0.000 0.933 253 K CB -0.125 32.411 32.500 0.059 0.000 0.721 253 K HN 0.448 nan 8.250 nan 0.000 0.447 254 E N 0.057 120.301 120.200 0.074 0.000 2.072 254 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 254 E C 1.775 178.441 176.600 0.111 0.000 0.982 254 E CA 0.627 57.091 56.400 0.107 0.000 0.803 254 E CB -0.039 29.750 29.700 0.149 0.000 0.755 254 E HN 0.176 nan 8.360 nan 0.000 0.453 255 F N 1.229 121.088 119.950 -0.152 0.000 2.171 255 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 255 F C 1.904 177.600 175.800 -0.172 0.000 1.090 255 F CA 0.965 58.717 58.000 -0.413 0.000 1.293 255 F CB -0.075 38.587 39.000 -0.563 0.000 1.013 255 F HN 0.055 nan 8.300 nan 0.000 0.486 256 I N 0.384 120.834 120.570 -0.201 0.000 2.226 256 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 256 I C 2.694 178.655 176.117 -0.260 0.000 1.100 256 I CA 1.458 62.591 61.300 -0.280 0.000 1.374 256 I CB -1.913 35.886 38.000 -0.335 0.000 1.057 256 I HN 0.204 nan 8.210 nan 0.000 0.413 257 A N 0.626 123.356 122.820 -0.150 0.000 1.908 257 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 257 A C 2.283 179.822 177.584 -0.076 0.000 1.181 257 A CA 1.567 53.540 52.037 -0.107 0.000 0.627 257 A CB -1.096 17.896 19.000 -0.013 0.000 0.818 257 A HN 0.425 nan 8.150 nan 0.000 0.445 258 F N 0.710 120.550 119.950 -0.184 0.000 2.134 258 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 258 F C 1.733 177.389 175.800 -0.240 0.000 1.097 258 F CA 1.613 59.526 58.000 -0.145 0.000 1.264 258 F CB -0.310 38.670 39.000 -0.034 0.000 1.001 258 F HN 0.132 nan 8.300 nan 0.000 0.479 259 L N 0.160 121.058 121.223 -0.543 0.000 2.265 259 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 259 L C 1.986 178.656 176.870 -0.332 0.000 1.117 259 L CA 1.406 55.935 54.840 -0.519 0.000 0.782 259 L CB -0.611 41.260 42.059 -0.313 0.000 0.914 259 L HN 0.126 nan 8.230 nan 0.000 0.441 260 K N -0.438 119.766 120.400 -0.327 0.000 2.393 260 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 260 K C 1.010 177.479 176.600 -0.219 0.000 1.026 260 K CA 0.009 56.120 56.287 -0.292 0.000 1.064 260 K CB 0.312 32.572 32.500 -0.400 0.000 0.833 260 K HN 0.276 nan 8.250 nan 0.000 0.521 261 S N 0.808 116.365 115.700 -0.239 0.000 2.579 261 S HA -0.029 4.441 4.470 -0.000 0.000 0.275 261 S C 1.192 175.704 174.600 -0.146 0.000 1.345 261 S CA -0.471 57.635 58.200 -0.157 0.000 1.031 261 S CB 1.581 64.722 63.200 -0.099 0.000 0.892 261 S HN 0.318 nan 8.310 nan 0.000 0.529 262 E N 1.825 121.984 120.200 -0.069 0.000 2.118 262 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 262 E C 1.744 178.322 176.600 -0.037 0.000 0.992 262 E CA 1.711 58.087 56.400 -0.041 0.000 0.804 262 E CB -0.382 29.313 29.700 -0.009 0.000 0.741 262 E HN 0.838 nan 8.360 nan 0.000 0.458 263 S N 1.098 116.783 115.700 -0.025 0.000 2.355 263 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 263 S C 2.266 176.831 174.600 -0.059 0.000 1.031 263 S CA 0.926 59.136 58.200 0.016 0.000 0.993 263 S CB -0.563 62.712 63.200 0.124 0.000 0.859 263 S HN 0.480 nan 8.310 nan 0.000 0.453 264 A N 2.641 125.290 122.820 -0.285 0.000 1.884 264 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 264 A C 2.157 179.640 177.584 -0.169 0.000 1.197 264 A CA 2.010 53.804 52.037 -0.404 0.000 0.637 264 A CB -0.677 17.852 19.000 -0.786 0.000 0.827 264 A HN 0.551 nan 8.150 nan 0.000 0.450 265 K N -0.450 119.875 120.400 -0.126 0.000 2.097 265 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 265 K C 2.108 178.715 176.600 0.012 0.000 1.050 265 K CA 1.474 57.734 56.287 -0.045 0.000 0.938 265 K CB -0.155 32.324 32.500 -0.034 0.000 0.718 265 K HN 0.454 nan 8.250 nan 0.000 0.442 266 K N 0.982 121.392 120.400 0.017 0.000 2.002 266 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 266 K C 2.103 178.762 176.600 0.097 0.000 1.048 266 K CA 1.077 57.395 56.287 0.051 0.000 0.930 266 K CB -0.141 32.389 32.500 0.050 0.000 0.714 266 K HN 0.062 nan 8.250 nan 0.000 0.438 267 L N 0.903 122.194 121.223 0.114 0.000 2.043 267 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 267 L C 2.388 179.421 176.870 0.272 0.000 1.075 267 L CA 1.537 56.504 54.840 0.211 0.000 0.752 267 L CB -0.592 41.566 42.059 0.163 0.000 0.891 267 L HN 0.269 nan 8.230 nan 0.000 0.432 268 I N -1.042 119.626 120.570 0.164 0.000 2.226 268 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 268 I C 2.456 178.741 176.117 0.280 0.000 1.100 268 I CA 0.921 62.345 61.300 0.208 0.000 1.374 268 I CB -0.204 37.848 38.000 0.087 0.000 1.057 268 I HN 0.000 nan 8.210 nan 0.000 0.413 269 V N 0.559 120.577 119.914 0.174 0.000 2.427 269 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 269 V C 2.305 178.458 176.094 0.099 0.000 1.051 269 V CA 1.738 64.113 62.300 0.125 0.000 1.048 269 V CB -0.623 31.245 31.823 0.075 0.000 0.666 269 V HN 0.419 nan 8.190 nan 0.000 0.456 270 E N -0.764 119.503 120.200 0.112 0.000 2.130 270 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 270 E C 1.787 178.368 176.600 -0.031 0.000 0.998 270 E CA 1.808 58.223 56.400 0.025 0.000 0.806 270 E CB -0.188 29.526 29.700 0.023 0.000 0.738 270 E HN 0.724 nan 8.360 nan 0.000 0.459 271 Y N -0.822 119.510 120.300 0.053 0.000 2.490 271 Y HA 0.170 4.720 4.550 -0.000 0.000 0.281 271 Y C 1.366 177.156 175.900 -0.183 0.000 1.174 271 Y CA 0.568 58.688 58.100 0.034 0.000 1.295 271 Y CB 1.098 39.674 38.460 0.194 0.000 1.062 271 Y HN 0.121 nan 8.280 nan 0.000 0.522 272 G N -1.221 107.524 108.800 -0.092 0.000 2.134 272 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 272 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 272 G C -0.392 174.283 174.900 -0.376 0.000 0.993 272 G CA -0.546 44.406 45.100 -0.246 0.000 0.669 272 G HN 0.259 nan 8.290 nan 0.000 0.519 273 Y N -0.730 119.585 120.300 0.025 0.000 2.432 273 Y HA 0.782 5.332 4.550 -0.000 0.000 0.322 273 Y C 1.105 176.995 175.900 -0.017 0.000 1.246 273 Y CA -1.031 57.042 58.100 -0.044 0.000 1.268 273 Y CB 0.828 39.239 38.460 -0.082 0.000 1.276 273 Y HN 0.125 nan 8.280 nan 0.000 0.499 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.312 63.100 0.353 0.000 0.800 276 P CB 0.000 31.887 31.700 0.311 0.000 0.726