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 2xd1_1_B DATA FIRST_RESID 106 DATA SEQUENCE SEITYSDGTV IASIEXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDYLYFTTLA EAQERMYDYL DATA SEQUENCE AQRDXXXXXX XXNEATQKFY RDLAAXXXXX GGYKITTTID QKIHSAMQSA DATA SEQUENCE VADYGYLLDD GTGRVEVGNV LMDNQTGAIL GFVGGRNYQE NQNNHAFDTK DATA SEQUENCE RSPASTTKPL LAYGIAIDQG LMGSETILSN YPTNFANGNP IMYANSKGTG DATA SEQUENCE MMTLGEALNY SWNIPAYWTY RMLRENGVDV KGYMEKMGYE IPEYGIESLP DATA SEQUENCE MGGGIEVTVA QHTNGYQTLA NNGVYHQKHV ISKIEAADGR VVYEYQDKPV DATA SEQUENCE QVYSKATATI MQGLLREVLS SRVTTTFKSN LTSLNPTLAN ADWIGKTGTT DATA SEQUENCE NQDENMWLML STPRLTLGGW IGHDDNHSLS QQAGYSNNSN YMAHLVNAIQ DATA SEQUENCE QASPSIWGNE RFALDPSVVK SEVLKSTGQK PGKVSVEGKE VEVTGSTVTS DATA SEQUENCE YWANKSGAPA TSYRFAIGGS DADYQNAWSS IVGS 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.635 174.600 0.058 0.000 1.055 106 S CA 0.000 58.243 58.200 0.071 0.000 1.107 106 S CB 0.000 63.275 63.200 0.124 0.000 0.593 107 E N 2.549 122.779 120.200 0.049 0.000 2.244 107 E HA 0.591 4.940 4.350 -0.001 0.000 0.266 107 E C -0.965 175.636 176.600 0.002 0.000 0.914 107 E CA -0.787 55.627 56.400 0.024 0.000 0.794 107 E CB 2.332 32.041 29.700 0.015 0.000 1.210 107 E HN 0.519 nan 8.360 nan 0.000 0.414 108 I N 2.200 122.751 120.570 -0.032 0.000 2.389 108 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 108 I C 0.301 176.332 176.117 -0.142 0.000 0.999 108 I CA 0.012 61.258 61.300 -0.090 0.000 1.129 108 I CB 1.362 39.282 38.000 -0.133 0.000 1.288 108 I HN 0.653 nan 8.210 nan 0.000 0.444 109 T N 3.511 117.982 114.554 -0.137 0.000 2.780 109 T HA 0.548 4.897 4.350 -0.001 0.000 0.263 109 T C -0.677 173.877 174.700 -0.243 0.000 0.993 109 T CA -0.274 61.746 62.100 -0.134 0.000 1.010 109 T CB 1.079 69.943 68.868 -0.007 0.000 1.642 109 T HN 0.293 nan 8.240 nan 0.000 0.587 110 Y N -0.981 119.309 120.300 -0.016 0.000 2.665 110 Y HA 0.456 5.005 4.550 -0.002 0.000 0.336 110 Y C 2.081 177.973 175.900 -0.013 0.000 1.085 110 Y CA -0.371 57.715 58.100 -0.024 0.000 1.096 110 Y CB 1.681 40.126 38.460 -0.024 0.000 1.301 110 Y HN 0.783 nan 8.280 nan 0.000 0.493 111 S N -0.499 115.311 115.700 0.185 0.000 2.374 111 S HA -0.242 4.227 4.470 -0.001 0.000 0.227 111 S C 1.205 175.847 174.600 0.070 0.000 1.037 111 S CA 1.943 60.195 58.200 0.087 0.000 1.024 111 S CB -0.471 62.760 63.200 0.052 0.000 0.861 111 S HN 0.838 nan 8.310 nan 0.000 0.456 112 D N 1.797 122.241 120.400 0.074 0.000 2.269 112 D HA 0.233 4.872 4.640 -0.001 0.000 0.208 112 D C 1.227 177.565 176.300 0.062 0.000 0.963 112 D CA 0.845 54.876 54.000 0.051 0.000 0.864 112 D CB -0.977 39.837 40.800 0.024 0.000 0.936 112 D HN 0.754 nan 8.370 nan 0.000 0.505 113 G N -0.723 108.133 108.800 0.095 0.000 2.663 113 G HA2 0.147 4.106 3.960 -0.001 0.000 0.686 113 G HA3 0.147 4.106 3.960 -0.001 0.000 0.686 113 G C -0.554 174.424 174.900 0.130 0.000 1.288 113 G CA -0.330 44.820 45.100 0.083 0.000 0.836 113 G HN 0.668 nan 8.290 nan 0.000 0.584 114 T N -1.798 112.831 114.554 0.125 0.000 0.891 114 T HA 0.139 4.488 4.350 -0.001 0.000 0.749 114 T C -0.136 174.689 174.700 0.207 0.000 0.987 114 T CA -0.169 62.043 62.100 0.187 0.000 3.932 114 T CB -0.918 68.092 68.868 0.237 0.000 2.239 114 T HN 1.849 nan 8.240 nan 0.000 0.402 115 V N 4.993 124.976 119.914 0.116 0.000 2.408 115 V HA 0.335 4.454 4.120 -0.001 0.000 0.267 115 V C 1.695 177.789 176.094 0.001 0.000 1.047 115 V CA -0.338 61.980 62.300 0.030 0.000 0.937 115 V CB 1.044 32.881 31.823 0.023 0.000 0.999 115 V HN 0.877 nan 8.190 nan 0.000 0.472 116 I N 4.687 125.155 120.570 -0.170 0.000 2.286 116 I HA 0.327 4.496 4.170 -0.001 0.000 0.245 116 I C 0.877 176.954 176.117 -0.067 0.000 1.104 116 I CA 1.637 62.816 61.300 -0.203 0.000 1.397 116 I CB -0.013 37.678 38.000 -0.514 0.000 1.072 116 I HN 0.755 nan 8.210 nan 0.000 0.417 117 A N -1.380 121.419 122.820 -0.034 0.000 2.467 117 A HA 0.788 5.107 4.320 -0.001 0.000 0.301 117 A C -0.923 176.682 177.584 0.035 0.000 1.126 117 A CA -0.274 51.773 52.037 0.016 0.000 0.632 117 A CB 0.247 19.307 19.000 0.101 0.000 1.331 117 A HN 0.059 nan 8.150 nan 0.000 0.482 118 S N 0.244 115.972 115.700 0.047 0.000 2.536 118 S HA 0.694 5.163 4.470 -0.001 0.000 0.287 118 S C -0.916 173.731 174.600 0.079 0.000 1.101 118 S CA -0.522 57.705 58.200 0.044 0.000 0.950 118 S CB 1.349 64.557 63.200 0.013 0.000 1.056 118 S HN 0.719 nan 8.310 nan 0.000 0.481 119 I N 2.187 122.802 120.570 0.075 0.000 2.390 119 I HA 0.521 4.690 4.170 -0.001 0.000 0.283 119 I C -0.196 175.959 176.117 0.062 0.000 1.016 119 I CA -0.817 60.533 61.300 0.084 0.000 1.151 119 I CB 0.112 38.162 38.000 0.083 0.000 1.293 119 I HN 0.560 nan 8.210 nan 0.000 0.458 338 Y N 0.857 121.140 120.300 -0.028 0.000 2.181 338 Y HA 0.004 4.553 4.550 -0.001 0.000 0.288 338 Y C 2.199 178.303 175.900 0.340 0.000 1.146 338 Y CA 0.881 59.181 58.100 0.333 0.000 1.164 338 Y CB -0.385 38.421 38.460 0.575 0.000 0.982 338 Y HN 0.149 nan 8.280 nan 0.000 0.515 339 L N -0.761 120.702 121.223 0.400 0.000 2.012 339 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 339 L C 2.205 179.075 176.870 -0.000 0.000 1.073 339 L CA 1.855 56.796 54.840 0.169 0.000 0.748 339 L CB -1.408 40.632 42.059 -0.031 0.000 0.891 339 L HN 0.337 nan 8.230 nan 0.000 0.431 340 Y N -0.541 119.630 120.300 -0.216 0.000 2.070 340 Y HA -0.337 4.212 4.550 -0.001 0.000 0.280 340 Y C 2.215 177.805 175.900 -0.516 0.000 1.148 340 Y CA 2.375 60.211 58.100 -0.439 0.000 1.125 340 Y CB -0.498 37.574 38.460 -0.647 0.000 0.975 340 Y HN 0.231 nan 8.280 nan 0.000 0.492 341 F N -0.886 119.041 119.950 -0.039 0.000 2.325 341 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 341 F C 2.378 178.072 175.800 -0.177 0.000 1.090 341 F CA 1.491 59.415 58.000 -0.127 0.000 1.392 341 F CB -1.039 38.004 39.000 0.072 0.000 1.053 341 F HN -0.042 nan 8.300 nan 0.000 0.521 342 T N -1.259 113.266 114.554 -0.049 0.000 2.770 342 T HA -0.136 4.214 4.350 -0.001 0.000 0.263 342 T C 2.127 176.639 174.700 -0.314 0.000 1.039 342 T CA 1.825 63.776 62.100 -0.247 0.000 1.142 342 T CB -0.543 68.076 68.868 -0.416 0.000 0.868 342 T HN 0.184 nan 8.240 nan 0.000 0.435 343 T N 2.569 116.953 114.554 -0.283 0.000 2.635 343 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 343 T C 1.896 176.425 174.700 -0.284 0.000 1.040 343 T CA 1.306 63.241 62.100 -0.274 0.000 1.156 343 T CB -0.507 68.192 68.868 -0.282 0.000 0.863 343 T HN 0.115 nan 8.240 nan 0.000 0.430 344 L N 1.371 122.362 121.223 -0.388 0.000 2.017 344 L HA 0.110 4.449 4.340 -0.001 0.000 0.208 344 L C 2.574 179.314 176.870 -0.217 0.000 1.073 344 L CA 2.120 56.740 54.840 -0.368 0.000 0.745 344 L CB -1.406 40.290 42.059 -0.604 0.000 0.894 344 L HN 0.228 nan 8.230 nan 0.000 0.432 345 A N -0.612 122.103 122.820 -0.176 0.000 1.859 345 A HA -0.303 4.016 4.320 -0.001 0.000 0.217 345 A C 2.374 179.878 177.584 -0.133 0.000 1.198 345 A CA 2.096 54.064 52.037 -0.115 0.000 0.629 345 A CB -0.928 18.017 19.000 -0.092 0.000 0.830 345 A HN 0.634 nan 8.150 nan 0.000 0.446 346 E N -0.379 119.723 120.200 -0.164 0.000 2.106 346 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 346 E C 2.210 178.716 176.600 -0.158 0.000 0.984 346 E CA 0.922 57.231 56.400 -0.150 0.000 0.806 346 E CB -0.230 29.384 29.700 -0.144 0.000 0.750 346 E HN 0.532 nan 8.360 nan 0.000 0.458 347 A N 1.117 123.841 122.820 -0.160 0.000 1.845 347 A HA -0.270 4.050 4.320 -0.001 0.000 0.215 347 A C 2.077 179.583 177.584 -0.130 0.000 1.195 347 A CA 1.808 53.754 52.037 -0.153 0.000 0.616 347 A CB -0.790 18.125 19.000 -0.140 0.000 0.832 347 A HN 0.318 nan 8.150 nan 0.000 0.443 348 Q N -0.963 118.774 119.800 -0.105 0.000 2.197 348 Q HA -0.269 4.070 4.340 -0.001 0.000 0.211 348 Q C 2.074 178.063 176.000 -0.018 0.000 0.993 348 Q CA 1.959 57.731 55.803 -0.052 0.000 0.883 348 Q CB -0.171 28.545 28.738 -0.036 0.000 0.916 348 Q HN 0.815 nan 8.270 nan 0.000 0.418 349 E N -0.215 119.945 120.200 -0.067 0.000 2.216 349 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 349 E C 1.849 178.436 176.600 -0.021 0.000 0.988 349 E CA 0.221 56.584 56.400 -0.063 0.000 0.834 349 E CB 0.311 29.941 29.700 -0.117 0.000 0.772 349 E HN 0.211 nan 8.360 nan 0.000 0.479 350 R N 0.155 120.590 120.500 -0.109 0.000 2.062 350 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 350 R C 2.270 178.581 176.300 0.017 0.000 1.128 350 R CA 0.967 56.968 56.100 -0.164 0.000 0.960 350 R CB -0.676 29.340 30.300 -0.475 0.000 0.855 350 R HN 0.234 nan 8.270 nan 0.000 0.432 351 M N 0.181 119.792 119.600 0.019 0.000 2.108 351 M HA -0.225 4.254 4.480 -0.001 0.000 0.261 351 M C 2.064 178.477 176.300 0.188 0.000 1.066 351 M CA 1.582 56.945 55.300 0.104 0.000 1.107 351 M CB -0.682 31.912 32.600 -0.011 0.000 1.356 351 M HN 0.173 nan 8.290 nan 0.000 0.406 352 Y N 1.005 121.325 120.300 0.032 0.000 2.062 352 Y HA -0.385 4.164 4.550 -0.001 0.000 0.276 352 Y C 1.852 177.766 175.900 0.022 0.000 1.189 352 Y CA 2.533 60.647 58.100 0.024 0.000 1.130 352 Y CB -0.573 37.883 38.460 -0.007 0.000 0.959 352 Y HN 0.380 nan 8.280 nan 0.000 0.499 353 D N -0.844 119.736 120.400 0.300 0.000 2.097 353 D HA -0.259 4.380 4.640 -0.001 0.000 0.197 353 D C 1.976 178.317 176.300 0.068 0.000 0.984 353 D CA 1.774 55.879 54.000 0.176 0.000 0.826 353 D CB -1.044 39.880 40.800 0.208 0.000 0.973 353 D HN 0.587 nan 8.370 nan 0.000 0.460 354 Y N 2.042 122.349 120.300 0.012 0.000 1.977 354 Y HA -0.335 4.214 4.550 -0.001 0.000 0.264 354 Y C 2.470 178.353 175.900 -0.028 0.000 1.167 354 Y CA 1.593 59.700 58.100 0.011 0.000 1.102 354 Y CB -0.466 38.008 38.460 0.022 0.000 0.948 354 Y HN -0.119 nan 8.280 nan 0.000 0.489 355 L N 0.341 121.236 121.223 -0.548 0.000 1.990 355 L HA -0.308 4.031 4.340 -0.001 0.000 0.213 355 L C 2.940 179.570 176.870 -0.399 0.000 1.072 355 L CA 1.368 55.870 54.840 -0.562 0.000 0.755 355 L CB -1.184 40.706 42.059 -0.281 0.000 0.889 355 L HN 0.453 nan 8.230 nan 0.000 0.432 356 A N -0.632 121.968 122.820 -0.367 0.000 1.948 356 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 356 A C 2.303 179.765 177.584 -0.204 0.000 1.177 356 A CA 2.071 53.913 52.037 -0.325 0.000 0.636 356 A CB -0.553 18.193 19.000 -0.423 0.000 0.815 356 A HN 0.512 nan 8.150 nan 0.000 0.449 357 Q N 0.410 120.113 119.800 -0.161 0.000 2.096 357 Q HA -0.045 4.294 4.340 -0.001 0.000 0.197 357 Q C 1.434 177.363 176.000 -0.118 0.000 0.964 357 Q CA 0.803 56.551 55.803 -0.092 0.000 0.838 357 Q CB -0.358 28.373 28.738 -0.012 0.000 0.906 357 Q HN 0.685 nan 8.270 nan 0.000 0.444 358 R N 1.381 121.754 120.500 -0.211 0.000 3.073 358 R HA -0.066 4.273 4.340 -0.001 0.000 0.290 358 R C -0.061 176.142 176.300 -0.161 0.000 1.130 358 R CA 0.730 56.715 56.100 -0.192 0.000 1.186 358 R CB -0.053 30.063 30.300 -0.306 0.000 1.166 358 R HN 0.497 nan 8.270 nan 0.000 0.563 369 E N -0.817 119.393 120.200 0.016 0.000 4.584 369 E HA -0.311 4.038 4.350 -0.001 0.000 0.282 369 E C 1.111 177.728 176.600 0.028 0.000 0.747 369 E CA 1.516 57.915 56.400 -0.002 0.000 1.563 369 E CB -1.719 27.972 29.700 -0.016 0.000 1.779 369 E HN 0.455 nan 8.360 nan 0.000 0.408 370 A N 0.511 123.359 122.820 0.046 0.000 1.948 370 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 370 A C 1.836 179.474 177.584 0.090 0.000 1.177 370 A CA 2.030 54.121 52.037 0.090 0.000 0.636 370 A CB -0.955 18.054 19.000 0.014 0.000 0.815 370 A HN 0.540 nan 8.150 nan 0.000 0.449 371 T N -1.279 113.273 114.554 -0.004 0.000 4.029 371 T HA 0.217 4.566 4.350 -0.001 0.000 0.226 371 T C 0.632 175.418 174.700 0.142 0.000 0.838 371 T CA -0.072 61.991 62.100 -0.063 0.000 0.907 371 T CB 0.099 68.780 68.868 -0.312 0.000 1.296 371 T HN 0.509 nan 8.240 nan 0.000 0.711 372 Q N 0.427 120.285 119.800 0.097 0.000 2.403 372 Q HA 0.106 4.445 4.340 -0.001 0.000 0.203 372 Q C 1.819 178.008 176.000 0.316 0.000 0.932 372 Q CA 0.309 56.147 55.803 0.059 0.000 0.945 372 Q CB 0.127 28.706 28.738 -0.264 0.000 1.045 372 Q HN 0.631 nan 8.270 nan 0.000 0.511 373 K N 0.034 120.624 120.400 0.318 0.000 2.097 373 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 373 K C 1.489 178.195 176.600 0.177 0.000 1.050 373 K CA 0.910 57.323 56.287 0.211 0.000 0.938 373 K CB 0.010 32.454 32.500 -0.094 0.000 0.718 373 K HN 0.073 nan 8.250 nan 0.000 0.442 374 F N -0.214 119.905 119.950 0.281 0.000 2.307 374 F HA -0.181 4.345 4.527 -0.002 0.000 0.301 374 F C 1.659 177.438 175.800 -0.035 0.000 1.076 374 F CA 0.988 59.085 58.000 0.161 0.000 1.383 374 F CB -0.557 38.572 39.000 0.216 0.000 1.055 374 F HN 0.075 nan 8.300 nan 0.000 0.526 375 Y N 0.000 120.426 120.300 0.210 0.000 2.365 375 Y HA -0.069 4.480 4.550 -0.001 0.000 0.293 375 Y C 2.289 178.241 175.900 0.087 0.000 1.119 375 Y CA 0.752 58.923 58.100 0.119 0.000 1.203 375 Y CB -0.667 37.826 38.460 0.055 0.000 1.026 375 Y HN 0.028 nan 8.280 nan 0.000 0.549 376 R N 1.461 122.073 120.500 0.187 0.000 2.730 376 R HA -0.371 3.968 4.340 -0.001 0.000 0.132 376 R C 1.216 177.529 176.300 0.023 0.000 0.533 376 R CA 2.431 58.587 56.100 0.093 0.000 0.313 376 R CB -2.079 28.288 30.300 0.110 0.000 0.604 376 R HN 0.464 nan 8.270 nan 0.000 0.269 377 D N 0.463 120.862 120.400 -0.002 0.000 2.349 377 D HA -0.043 4.596 4.640 -0.001 0.000 0.224 377 D C 1.682 177.995 176.300 0.021 0.000 1.029 377 D CA 0.538 54.529 54.000 -0.016 0.000 0.879 377 D CB 0.034 40.789 40.800 -0.074 0.000 0.906 377 D HN 0.370 nan 8.370 nan 0.000 0.528 378 L N 1.338 122.593 121.223 0.053 0.000 2.054 378 L HA -0.289 4.050 4.340 -0.001 0.000 0.220 378 L C 2.723 179.738 176.870 0.242 0.000 1.081 378 L CA 1.982 56.941 54.840 0.199 0.000 0.780 378 L CB -1.574 40.620 42.059 0.225 0.000 0.893 378 L HN 0.164 nan 8.230 nan 0.000 0.438 379 A N -0.369 122.469 122.820 0.030 0.000 1.896 379 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 379 A C 1.670 179.334 177.584 0.133 0.000 1.206 379 A CA 1.756 53.832 52.037 0.066 0.000 0.647 379 A CB -0.860 18.114 19.000 -0.043 0.000 0.828 379 A HN 0.475 nan 8.150 nan 0.000 0.455 387 G N -0.630 108.184 108.800 0.023 0.000 2.246 387 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.273 387 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.273 387 G C -0.083 174.674 174.900 -0.238 0.000 1.055 387 G CA 0.845 45.890 45.100 -0.092 0.000 0.851 387 G HN 0.956 nan 8.290 nan 0.000 0.500 388 Y N -1.127 119.180 120.300 0.011 0.000 2.419 388 Y HA 0.672 5.221 4.550 -0.002 0.000 0.328 388 Y C 0.625 176.525 175.900 -0.000 0.000 1.162 388 Y CA -1.148 56.956 58.100 0.007 0.000 1.174 388 Y CB 1.464 39.930 38.460 0.010 0.000 1.228 388 Y HN 0.006 nan 8.280 nan 0.000 0.473 389 K N 2.646 123.148 120.400 0.169 0.000 2.334 389 K HA 0.476 4.795 4.320 -0.001 0.000 0.265 389 K C -1.655 174.998 176.600 0.089 0.000 1.039 389 K CA -0.121 56.223 56.287 0.094 0.000 0.920 389 K CB -0.090 32.441 32.500 0.053 0.000 1.160 389 K HN 0.580 nan 8.250 nan 0.000 0.451 390 I N 3.966 124.569 120.570 0.056 0.000 2.328 390 I HA 0.228 4.397 4.170 -0.001 0.000 0.287 390 I C -0.293 175.830 176.117 0.010 0.000 1.012 390 I CA -0.446 60.872 61.300 0.030 0.000 1.195 390 I CB 1.777 39.773 38.000 -0.007 0.000 1.350 390 I HN 0.481 nan 8.210 nan 0.000 0.464 391 T N 3.683 118.258 114.554 0.034 0.000 2.744 391 T HA 0.400 4.749 4.350 -0.001 0.000 0.291 391 T C 0.445 175.167 174.700 0.036 0.000 0.957 391 T CA -0.773 61.346 62.100 0.032 0.000 1.002 391 T CB 0.997 69.894 68.868 0.048 0.000 0.919 391 T HN 0.679 nan 8.240 nan 0.000 0.468 392 T N -1.012 113.543 114.554 0.002 0.000 2.880 392 T HA 0.476 4.825 4.350 -0.001 0.000 0.279 392 T C 1.305 176.027 174.700 0.036 0.000 0.990 392 T CA -0.227 61.874 62.100 0.001 0.000 0.938 392 T CB 0.995 69.820 68.868 -0.070 0.000 1.206 392 T HN 0.552 nan 8.240 nan 0.000 0.573 393 T N -2.156 112.413 114.554 0.025 0.000 3.044 393 T HA 0.308 4.657 4.350 -0.001 0.000 0.260 393 T C 0.418 175.138 174.700 0.034 0.000 1.019 393 T CA -0.405 61.700 62.100 0.009 0.000 0.921 393 T CB -0.297 68.524 68.868 -0.078 0.000 1.053 393 T HN 0.374 nan 8.240 nan 0.000 0.533 394 I N 3.996 124.606 120.570 0.067 0.000 2.598 394 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 394 I C 0.239 176.472 176.117 0.193 0.000 1.140 394 I CA -1.218 60.152 61.300 0.117 0.000 1.420 394 I CB 0.346 38.386 38.000 0.067 0.000 1.387 394 I HN 0.276 nan 8.210 nan 0.000 0.553 395 D N 6.009 126.471 120.400 0.102 0.000 2.280 395 D HA 0.086 4.725 4.640 -0.001 0.000 0.236 395 D C 0.568 176.839 176.300 -0.048 0.000 1.082 395 D CA -0.430 53.578 54.000 0.015 0.000 0.834 395 D CB 1.255 42.047 40.800 -0.013 0.000 1.100 395 D HN 0.662 nan 8.370 nan 0.000 0.486 396 Q N 3.899 123.531 119.800 -0.281 0.000 2.230 396 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 396 Q C 1.178 177.047 176.000 -0.218 0.000 0.963 396 Q CA 0.838 56.323 55.803 -0.529 0.000 0.866 396 Q CB 0.259 28.276 28.738 -1.203 0.000 0.931 396 Q HN 0.221 nan 8.270 nan 0.000 0.452 397 K N 0.240 120.547 120.400 -0.155 0.000 2.314 397 K HA 0.104 4.423 4.320 -0.001 0.000 0.198 397 K C 1.541 178.114 176.600 -0.046 0.000 1.045 397 K CA 0.408 56.636 56.287 -0.099 0.000 0.988 397 K CB 0.251 32.695 32.500 -0.093 0.000 0.783 397 K HN 0.356 nan 8.250 nan 0.000 0.484 398 I N -0.709 119.843 120.570 -0.030 0.000 2.729 398 I HA -0.139 4.030 4.170 -0.001 0.000 0.256 398 I C 2.411 178.536 176.117 0.013 0.000 1.115 398 I CA 0.258 61.550 61.300 -0.012 0.000 1.446 398 I CB -0.280 37.700 38.000 -0.033 0.000 1.176 398 I HN 0.226 nan 8.210 nan 0.000 0.446 399 H N 0.668 119.711 119.070 -0.045 0.000 2.353 399 H HA -0.193 4.362 4.556 -0.001 0.000 0.298 399 H C 2.317 177.617 175.328 -0.048 0.000 1.103 399 H CA 2.036 58.049 56.048 -0.058 0.000 1.293 399 H CB 0.328 30.063 29.762 -0.044 0.000 1.372 399 H HN 0.182 nan 8.280 nan 0.000 0.501 400 S N -0.190 115.533 115.700 0.039 0.000 2.359 400 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 400 S C 2.399 176.987 174.600 -0.019 0.000 1.035 400 S CA 1.046 59.244 58.200 -0.004 0.000 1.018 400 S CB -0.383 62.823 63.200 0.010 0.000 0.876 400 S HN 0.628 nan 8.310 nan 0.000 0.448 401 A N 0.806 123.622 122.820 -0.007 0.000 1.940 401 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 401 A C 2.125 179.726 177.584 0.029 0.000 1.176 401 A CA 1.581 53.631 52.037 0.022 0.000 0.631 401 A CB -0.542 18.474 19.000 0.027 0.000 0.814 401 A HN 0.524 nan 8.150 nan 0.000 0.446 402 M N -1.071 118.516 119.600 -0.021 0.000 2.175 402 M HA -0.162 4.317 4.480 -0.001 0.000 0.264 402 M C 2.336 178.620 176.300 -0.026 0.000 1.063 402 M CA 1.141 56.425 55.300 -0.026 0.000 1.119 402 M CB -0.192 32.347 32.600 -0.101 0.000 1.377 402 M HN 0.325 nan 8.290 nan 0.000 0.415 403 Q N -0.187 119.556 119.800 -0.094 0.000 2.084 403 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 403 Q C 2.182 178.212 176.000 0.051 0.000 0.978 403 Q CA 1.661 57.451 55.803 -0.022 0.000 0.844 403 Q CB -0.904 27.819 28.738 -0.025 0.000 0.898 403 Q HN 0.420 nan 8.270 nan 0.000 0.426 404 S N 1.128 116.857 115.700 0.050 0.000 2.383 404 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 404 S C 1.956 176.628 174.600 0.120 0.000 1.030 404 S CA 1.097 59.340 58.200 0.071 0.000 1.002 404 S CB -0.303 62.939 63.200 0.070 0.000 0.829 404 S HN 0.535 nan 8.310 nan 0.000 0.467 405 A N 0.755 123.670 122.820 0.159 0.000 1.858 405 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 405 A C 2.332 180.106 177.584 0.316 0.000 1.190 405 A CA 1.731 53.932 52.037 0.273 0.000 0.617 405 A CB -1.104 18.017 19.000 0.201 0.000 0.827 405 A HN 0.385 nan 8.150 nan 0.000 0.443 406 V N -0.439 119.626 119.914 0.252 0.000 2.626 406 V HA -0.045 4.074 4.120 -0.001 0.000 0.252 406 V C 2.581 178.777 176.094 0.171 0.000 1.067 406 V CA 1.998 64.460 62.300 0.271 0.000 1.081 406 V CB -0.611 31.340 31.823 0.213 0.000 0.686 406 V HN 0.606 nan 8.190 nan 0.000 0.468 407 A N -0.116 122.781 122.820 0.127 0.000 1.840 407 A HA -0.146 4.173 4.320 -0.001 0.000 0.214 407 A C 1.935 179.536 177.584 0.028 0.000 1.198 407 A CA 1.722 53.804 52.037 0.074 0.000 0.608 407 A CB -0.715 18.320 19.000 0.057 0.000 0.839 407 A HN 0.578 nan 8.150 nan 0.000 0.443 408 D N -1.635 118.741 120.400 -0.040 0.000 2.224 408 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 408 D C 0.954 177.012 176.300 -0.404 0.000 0.965 408 D CA 1.199 55.031 54.000 -0.280 0.000 0.852 408 D CB -0.189 40.299 40.800 -0.521 0.000 0.947 408 D HN 0.642 nan 8.370 nan 0.000 0.494 409 Y N -0.289 120.097 120.300 0.143 0.000 2.445 409 Y HA 0.308 4.857 4.550 -0.001 0.000 0.247 409 Y C 2.342 178.218 175.900 -0.040 0.000 1.129 409 Y CA -0.191 57.929 58.100 0.033 0.000 1.251 409 Y CB 0.181 38.574 38.460 -0.111 0.000 1.176 409 Y HN -0.084 nan 8.280 nan 0.000 0.522 410 G N 0.555 109.436 108.800 0.135 0.000 2.462 410 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.220 410 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.220 410 G C 1.446 176.298 174.900 -0.080 0.000 1.121 410 G CA 1.486 46.553 45.100 -0.055 0.000 0.758 410 G HN 0.621 nan 8.290 nan 0.000 0.559 411 Y N 0.425 120.690 120.300 -0.058 0.000 2.352 411 Y HA 0.133 4.682 4.550 -0.001 0.000 0.292 411 Y C 2.205 178.075 175.900 -0.050 0.000 1.136 411 Y CA 0.224 58.289 58.100 -0.057 0.000 1.227 411 Y CB -0.751 37.680 38.460 -0.048 0.000 0.991 411 Y HN 0.105 nan 8.280 nan 0.000 0.545 412 L N 0.021 120.606 121.223 -1.063 0.000 2.283 412 L HA -0.269 4.071 4.340 -0.001 0.000 0.217 412 L C 2.108 178.797 176.870 -0.301 0.000 1.104 412 L CA 1.392 55.851 54.840 -0.634 0.000 0.772 412 L CB -0.511 41.279 42.059 -0.448 0.000 0.899 412 L HN 0.407 nan 8.230 nan 0.000 0.439 413 L N -1.861 119.201 121.223 -0.267 0.000 2.357 413 L HA 0.071 4.410 4.340 -0.001 0.000 0.211 413 L C 0.457 177.222 176.870 -0.176 0.000 1.075 413 L CA -0.120 54.575 54.840 -0.242 0.000 0.830 413 L CB -0.066 41.786 42.059 -0.345 0.000 0.996 413 L HN 0.103 nan 8.230 nan 0.000 0.467 414 D N 2.018 122.349 120.400 -0.115 0.000 2.451 414 D HA -0.031 4.608 4.640 -0.001 0.000 0.254 414 D C -0.016 176.268 176.300 -0.028 0.000 1.204 414 D CA 0.475 54.449 54.000 -0.042 0.000 0.896 414 D CB 1.198 42.012 40.800 0.023 0.000 1.136 414 D HN 0.333 nan 8.370 nan 0.000 0.499 415 D N 0.856 121.243 120.400 -0.022 0.000 2.469 415 D HA 0.163 4.802 4.640 -0.001 0.000 0.213 415 D C 1.395 177.704 176.300 0.014 0.000 1.135 415 D CA -0.085 53.906 54.000 -0.016 0.000 0.834 415 D CB 0.689 41.463 40.800 -0.043 0.000 1.009 415 D HN 0.571 nan 8.370 nan 0.000 0.507 416 G N 0.570 109.392 108.800 0.036 0.000 2.278 416 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.210 416 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.210 416 G C 1.142 176.081 174.900 0.065 0.000 1.000 416 G CA 0.338 45.463 45.100 0.041 0.000 0.635 416 G HN 0.502 nan 8.290 nan 0.000 0.495 417 T N -0.053 114.563 114.554 0.103 0.000 3.284 417 T HA 0.510 4.859 4.350 -0.001 0.000 0.252 417 T C 1.668 176.498 174.700 0.216 0.000 1.144 417 T CA 1.439 63.649 62.100 0.183 0.000 1.021 417 T CB 0.219 69.245 68.868 0.262 0.000 0.984 417 T HN 2.366 nan 8.240 nan 0.000 0.545 418 G N 1.237 110.125 108.800 0.146 0.000 2.352 418 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.324 418 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.324 418 G C -0.932 174.074 174.900 0.175 0.000 1.249 418 G CA -1.015 44.162 45.100 0.128 0.000 1.053 418 G HN 0.503 nan 8.290 nan 0.000 0.492 419 R N 0.117 120.713 120.500 0.160 0.000 2.309 419 R HA 0.513 4.852 4.340 -0.001 0.000 0.331 419 R C 0.288 176.706 176.300 0.195 0.000 1.116 419 R CA -0.082 56.099 56.100 0.135 0.000 0.970 419 R CB 0.211 30.567 30.300 0.094 0.000 1.024 419 R HN 0.642 nan 8.270 nan 0.000 0.472 420 V N 4.868 124.785 119.914 0.005 0.000 2.455 420 V HA 0.169 4.289 4.120 -0.001 0.000 0.273 420 V C 0.710 176.633 176.094 -0.285 0.000 1.045 420 V CA -0.354 61.775 62.300 -0.285 0.000 0.976 420 V CB 0.998 32.586 31.823 -0.392 0.000 0.993 420 V HN 0.687 nan 8.190 nan 0.000 0.475 421 E N 2.468 122.476 120.200 -0.320 0.000 2.322 421 E HA 0.711 5.060 4.350 -0.001 0.000 0.257 421 E C -0.674 175.640 176.600 -0.476 0.000 1.155 421 E CA -0.353 55.838 56.400 -0.350 0.000 0.936 421 E CB 2.224 31.745 29.700 -0.298 0.000 1.130 421 E HN 0.460 nan 8.360 nan 0.000 0.465 422 V N -0.861 118.837 119.914 -0.359 0.000 3.098 422 V HA 0.684 4.803 4.120 -0.001 0.000 0.294 422 V C -1.171 174.997 176.094 0.122 0.000 1.351 422 V CA -0.146 62.057 62.300 -0.162 0.000 0.999 422 V CB 2.120 33.764 31.823 -0.298 0.000 1.104 422 V HN 0.650 nan 8.190 nan 0.000 0.438 423 G N 3.247 112.246 108.800 0.333 0.000 2.591 423 G HA2 0.738 4.697 3.960 -0.001 0.000 0.306 423 G HA3 0.738 4.697 3.960 -0.001 0.000 0.306 423 G C -1.552 173.440 174.900 0.153 0.000 1.334 423 G CA -0.610 44.611 45.100 0.202 0.000 0.981 423 G HN 0.692 nan 8.290 nan 0.000 0.491 424 N N -0.388 118.406 118.700 0.156 0.000 2.264 424 N HA 0.618 5.357 4.740 -0.001 0.000 0.288 424 N C -1.470 174.144 175.510 0.172 0.000 1.094 424 N CA -0.333 52.819 53.050 0.170 0.000 0.817 424 N CB 2.769 41.388 38.487 0.221 0.000 1.604 424 N HN 0.283 nan 8.380 nan 0.000 0.473 425 V N 2.104 122.099 119.914 0.135 0.000 2.612 425 V HA 0.389 4.508 4.120 -0.001 0.000 0.301 425 V C -0.827 175.355 176.094 0.147 0.000 1.059 425 V CA -0.738 61.642 62.300 0.133 0.000 0.886 425 V CB 2.168 33.962 31.823 -0.050 0.000 1.007 425 V HN 0.507 nan 8.190 nan 0.000 0.426 426 L N 6.256 127.581 121.223 0.171 0.000 2.287 426 L HA 0.807 5.146 4.340 -0.001 0.000 0.287 426 L C -0.473 176.431 176.870 0.056 0.000 1.022 426 L CA 0.172 55.073 54.840 0.102 0.000 0.814 426 L CB 1.117 43.206 42.059 0.049 0.000 1.217 426 L HN 0.831 nan 8.230 nan 0.000 0.420 427 M N 4.272 123.895 119.600 0.038 0.000 2.572 427 M HA 0.427 4.906 4.480 -0.001 0.000 0.299 427 M C -1.708 174.589 176.300 -0.005 0.000 1.205 427 M CA -0.668 54.638 55.300 0.010 0.000 0.876 427 M CB 1.972 34.588 32.600 0.027 0.000 1.728 427 M HN 0.700 nan 8.290 nan 0.000 0.458 428 D N 2.295 122.673 120.400 -0.036 0.000 2.274 428 D HA 0.204 4.843 4.640 -0.001 0.000 0.239 428 D C -0.159 176.149 176.300 0.012 0.000 1.104 428 D CA -0.149 53.829 54.000 -0.037 0.000 0.840 428 D CB 0.923 41.680 40.800 -0.073 0.000 1.100 428 D HN 0.695 nan 8.370 nan 0.000 0.477 429 N N 2.754 121.483 118.700 0.050 0.000 2.289 429 N HA -0.145 4.594 4.740 -0.001 0.000 0.184 429 N C 1.048 176.651 175.510 0.155 0.000 1.016 429 N CA 0.988 54.104 53.050 0.110 0.000 0.872 429 N CB 0.169 38.733 38.487 0.127 0.000 0.973 429 N HN 0.564 nan 8.380 nan 0.000 0.433 430 Q N -1.158 118.696 119.800 0.089 0.000 2.408 430 Q HA 0.084 4.423 4.340 -0.001 0.000 0.205 430 Q C 1.660 177.547 176.000 -0.188 0.000 0.919 430 Q CA 0.750 56.607 55.803 0.090 0.000 0.932 430 Q CB 0.484 29.246 28.738 0.039 0.000 1.058 430 Q HN 0.499 nan 8.270 nan 0.000 0.517 431 T N -6.285 108.180 114.554 -0.148 0.000 2.955 431 T HA 0.366 4.715 4.350 -0.001 0.000 0.251 431 T C 1.519 176.172 174.700 -0.078 0.000 1.002 431 T CA 0.565 62.524 62.100 -0.235 0.000 0.970 431 T CB 0.703 69.499 68.868 -0.120 0.000 1.091 431 T HN 0.233 nan 8.240 nan 0.000 0.495 432 G N 1.856 110.640 108.800 -0.027 0.000 2.241 432 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.244 432 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.244 432 G C 0.476 175.171 174.900 -0.342 0.000 0.998 432 G CA -0.037 45.037 45.100 -0.043 0.000 0.621 432 G HN 1.373 nan 8.290 nan 0.000 0.519 433 A N 0.910 123.441 122.820 -0.481 0.000 2.546 433 A HA 0.490 4.809 4.320 -0.001 0.000 0.243 433 A C 0.751 178.144 177.584 -0.318 0.000 1.063 433 A CA 0.430 52.063 52.037 -0.674 0.000 0.757 433 A CB 0.029 18.813 19.000 -0.361 0.000 0.991 433 A HN 0.777 nan 8.150 nan 0.000 0.503 434 I N 3.766 124.184 120.570 -0.254 0.000 2.352 434 I HA 0.035 4.204 4.170 -0.001 0.000 0.290 434 I C 0.781 176.918 176.117 0.035 0.000 1.036 434 I CA 0.009 61.294 61.300 -0.025 0.000 1.336 434 I CB 1.040 39.102 38.000 0.103 0.000 1.407 434 I HN 0.696 nan 8.210 nan 0.000 0.497 435 L N 5.753 127.012 121.223 0.060 0.000 2.416 435 L HA 0.306 4.645 4.340 -0.001 0.000 0.216 435 L C 0.948 177.907 176.870 0.149 0.000 1.098 435 L CA 0.179 55.052 54.840 0.056 0.000 0.840 435 L CB -0.064 41.982 42.059 -0.021 0.000 0.981 435 L HN 0.799 nan 8.230 nan 0.000 0.462 436 G N -0.011 108.955 108.800 0.276 0.000 2.368 436 G HA2 0.433 4.393 3.960 -0.001 0.000 0.293 436 G HA3 0.433 4.393 3.960 -0.001 0.000 0.293 436 G C -1.874 173.314 174.900 0.480 0.000 1.467 436 G CA -0.411 44.940 45.100 0.417 0.000 0.804 436 G HN -0.034 nan 8.290 nan 0.000 0.535 437 F N -1.966 118.197 119.950 0.355 0.000 2.770 437 F HA 0.765 5.292 4.527 -0.001 0.000 0.313 437 F C -1.682 174.196 175.800 0.129 0.000 1.154 437 F CA -1.438 56.701 58.000 0.232 0.000 0.923 437 F CB 1.083 40.304 39.000 0.369 0.000 1.301 437 F HN 0.546 nan 8.300 nan 0.000 0.449 438 V N 1.566 121.756 119.914 0.459 0.000 2.495 438 V HA 0.603 4.722 4.120 -0.001 0.000 0.298 438 V C 0.644 176.941 176.094 0.338 0.000 1.031 438 V CA 0.134 62.622 62.300 0.313 0.000 0.871 438 V CB 1.371 33.325 31.823 0.217 0.000 0.988 438 V HN 1.186 nan 8.190 nan 0.000 0.432 439 G N 2.458 111.321 108.800 0.104 0.000 2.744 439 G HA2 0.552 4.511 3.960 -0.001 0.000 0.211 439 G HA3 0.552 4.511 3.960 -0.001 0.000 0.211 439 G C 0.489 175.166 174.900 -0.372 0.000 1.146 439 G CA 0.630 45.379 45.100 -0.586 0.000 0.787 439 G HN 1.229 nan 8.290 nan 0.000 0.534 440 G N -1.384 107.482 108.800 0.110 0.000 2.313 440 G HA2 0.266 4.226 3.960 -0.001 0.000 0.296 440 G HA3 0.266 4.226 3.960 -0.001 0.000 0.296 440 G C 0.081 175.155 174.900 0.291 0.000 1.356 440 G CA -0.664 44.657 45.100 0.367 0.000 0.833 440 G HN -0.105 nan 8.290 nan 0.000 0.552 441 R N 0.009 120.615 120.500 0.176 0.000 2.189 441 R HA 0.055 4.395 4.340 -0.001 0.000 0.223 441 R C 0.487 176.897 176.300 0.183 0.000 1.092 441 R CA 1.088 57.257 56.100 0.115 0.000 0.989 441 R CB -0.317 30.010 30.300 0.045 0.000 0.876 441 R HN 0.604 nan 8.270 nan 0.000 0.457 442 N N -1.160 117.700 118.700 0.266 0.000 4.647 442 N HA -0.116 4.624 4.740 -0.001 0.000 0.168 442 N C -0.208 175.401 175.510 0.165 0.000 1.199 442 N CA -0.171 53.002 53.050 0.205 0.000 0.960 442 N CB -0.308 38.250 38.487 0.119 0.000 1.638 442 N HN -0.121 nan 8.380 nan 0.000 0.911 443 Y N 3.319 123.609 120.300 -0.017 0.000 2.006 443 Y HA -0.271 4.278 4.550 -0.002 0.000 0.266 443 Y C 2.314 178.146 175.900 -0.113 0.000 1.133 443 Y CA 2.884 60.810 58.100 -0.289 0.000 1.098 443 Y CB -0.188 37.979 38.460 -0.488 0.000 0.969 443 Y HN 0.686 nan 8.280 nan 0.000 0.482 444 Q N 0.086 119.962 119.800 0.126 0.000 2.032 444 Q HA -0.385 3.954 4.340 -0.001 0.000 0.217 444 Q C 2.087 178.062 176.000 -0.041 0.000 1.058 444 Q CA 2.772 58.616 55.803 0.069 0.000 0.911 444 Q CB -0.560 28.242 28.738 0.107 0.000 1.045 444 Q HN 0.560 nan 8.270 nan 0.000 0.429 445 E N 0.552 120.747 120.200 -0.008 0.000 2.070 445 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 445 E C 0.871 177.447 176.600 -0.040 0.000 1.004 445 E CA 0.970 57.364 56.400 -0.010 0.000 0.805 445 E CB -0.264 29.453 29.700 0.029 0.000 0.744 445 E HN 0.304 nan 8.360 nan 0.000 0.451 446 N N -0.314 118.349 118.700 -0.061 0.000 2.397 446 N HA 0.058 4.797 4.740 -0.001 0.000 0.291 446 N C -0.322 175.059 175.510 -0.215 0.000 1.065 446 N CA -0.131 52.880 53.050 -0.066 0.000 0.884 446 N CB 1.437 39.982 38.487 0.096 0.000 1.551 446 N HN -0.315 nan 8.380 nan 0.000 0.487 447 Q N 1.081 120.672 119.800 -0.348 0.000 2.435 447 Q HA 0.189 4.528 4.340 -0.001 0.000 0.207 447 Q C -0.525 175.432 176.000 -0.072 0.000 0.956 447 Q CA 0.668 56.142 55.803 -0.549 0.000 0.917 447 Q CB -0.210 28.251 28.738 -0.462 0.000 0.997 447 Q HN 0.616 nan 8.270 nan 0.000 0.497 448 N N 0.917 119.621 118.700 0.008 0.000 2.514 448 N HA 0.045 4.784 4.740 -0.001 0.000 0.277 448 N C -0.451 175.072 175.510 0.021 0.000 1.126 448 N CA -0.298 52.719 53.050 -0.054 0.000 0.978 448 N CB 0.396 38.726 38.487 -0.261 0.000 1.106 448 N HN -0.054 nan 8.380 nan 0.000 0.461 449 N N 1.293 120.034 118.700 0.069 0.000 2.508 449 N HA 0.025 4.764 4.740 -0.001 0.000 0.253 449 N C -0.175 175.219 175.510 -0.194 0.000 1.145 449 N CA -0.018 53.044 53.050 0.021 0.000 0.973 449 N CB -0.030 38.566 38.487 0.182 0.000 1.305 449 N HN 0.565 nan 8.380 nan 0.000 0.506 450 H N 1.244 120.251 119.070 -0.104 0.000 2.557 450 H HA -0.067 4.488 4.556 -0.001 0.000 0.287 450 H C 1.451 176.621 175.328 -0.263 0.000 1.043 450 H CA 1.438 57.351 56.048 -0.225 0.000 1.226 450 H CB 0.494 30.207 29.762 -0.080 0.000 1.361 450 H HN 0.628 nan 8.280 nan 0.000 0.592 451 A N -0.621 122.117 122.820 -0.136 0.000 1.993 451 A HA 0.149 4.469 4.320 -0.001 0.000 0.207 451 A C 1.280 178.412 177.584 -0.754 0.000 1.224 451 A CA 0.317 52.123 52.037 -0.385 0.000 0.749 451 A CB 0.113 18.908 19.000 -0.342 0.000 0.884 451 A HN 0.305 nan 8.150 nan 0.000 0.467 452 F N -0.899 118.909 119.950 -0.236 0.000 2.711 452 F HA 0.196 4.722 4.527 -0.002 0.000 0.296 452 F C 1.558 177.272 175.800 -0.143 0.000 1.096 452 F CA 0.117 58.004 58.000 -0.189 0.000 1.280 452 F CB 0.478 39.348 39.000 -0.217 0.000 1.060 452 F HN 0.051 nan 8.300 nan 0.000 0.608 453 D N -0.163 120.238 120.400 0.002 0.000 2.735 453 D HA 0.009 4.648 4.640 -0.001 0.000 0.267 453 D C 1.099 177.323 176.300 -0.127 0.000 1.081 453 D CA 1.275 55.246 54.000 -0.049 0.000 0.980 453 D CB -0.790 39.983 40.800 -0.045 0.000 1.129 453 D HN 0.059 nan 8.370 nan 0.000 0.459 454 T N 0.120 114.544 114.554 -0.217 0.000 2.940 454 T HA 0.204 4.553 4.350 -0.001 0.000 0.309 454 T C 0.039 174.570 174.700 -0.283 0.000 1.056 454 T CA -0.046 61.884 62.100 -0.283 0.000 1.137 454 T CB 0.724 69.342 68.868 -0.416 0.000 0.976 454 T HN -0.144 nan 8.240 nan 0.000 0.547 455 K N 2.871 123.147 120.400 -0.208 0.000 2.565 455 K HA 0.481 4.800 4.320 -0.001 0.000 0.249 455 K C -0.756 175.800 176.600 -0.073 0.000 0.958 455 K CA -1.016 55.200 56.287 -0.117 0.000 0.806 455 K CB 1.720 34.181 32.500 -0.065 0.000 1.194 455 K HN 0.508 nan 8.250 nan 0.000 0.434 456 R N 0.528 121.033 120.500 0.008 0.000 2.707 456 R HA 0.258 4.597 4.340 -0.001 0.000 0.272 456 R C -0.579 175.863 176.300 0.237 0.000 1.011 456 R CA -0.835 55.346 56.100 0.136 0.000 0.893 456 R CB 1.929 32.344 30.300 0.192 0.000 1.233 456 R HN 0.747 nan 8.270 nan 0.000 0.464 457 S N 2.355 118.166 115.700 0.184 0.000 2.560 457 S HA 0.152 4.621 4.470 -0.001 0.000 0.284 457 S C -1.365 173.283 174.600 0.080 0.000 1.327 457 S CA -0.689 57.557 58.200 0.077 0.000 1.055 457 S CB 0.600 63.821 63.200 0.035 0.000 0.868 457 S HN 0.382 nan 8.310 nan 0.000 0.506 458 P HA 0.186 nan 4.420 nan 0.000 0.245 458 P C 0.991 178.000 177.300 -0.486 0.000 1.212 458 P CA 0.991 63.495 63.100 -0.993 0.000 0.774 458 P CB -0.682 30.304 31.700 -1.191 0.000 0.999 459 A N 0.269 122.978 122.820 -0.185 0.000 5.382 459 A HA -0.305 4.014 4.320 -0.001 0.000 0.307 459 A C 1.974 179.507 177.584 -0.085 0.000 1.937 459 A CA 1.756 53.752 52.037 -0.068 0.000 0.715 459 A CB -2.449 16.557 19.000 0.011 0.000 1.293 459 A HN 0.173 nan 8.150 nan 0.000 0.374 460 S N 0.018 115.705 115.700 -0.021 0.000 2.447 460 S HA -0.008 4.461 4.470 -0.001 0.000 0.233 460 S C 1.803 176.420 174.600 0.027 0.000 1.006 460 S CA 2.171 60.387 58.200 0.025 0.000 0.957 460 S CB -0.596 62.646 63.200 0.070 0.000 0.773 460 S HN 1.618 nan 8.310 nan 0.000 0.507 461 T N -1.232 113.322 114.554 -0.001 0.000 3.148 461 T HA 0.044 4.393 4.350 -0.001 0.000 0.253 461 T C 1.478 176.287 174.700 0.181 0.000 1.134 461 T CA 0.801 62.972 62.100 0.119 0.000 1.051 461 T CB -0.373 68.553 68.868 0.096 0.000 0.959 461 T HN 0.208 nan 8.240 nan 0.000 0.525 462 T N 2.078 116.634 114.554 0.004 0.000 2.857 462 T HA 0.024 4.373 4.350 -0.001 0.000 0.266 462 T C 1.848 176.491 174.700 -0.094 0.000 1.048 462 T CA 0.876 62.941 62.100 -0.058 0.000 1.139 462 T CB -0.135 68.633 68.868 -0.168 0.000 0.874 462 T HN 0.482 nan 8.240 nan 0.000 0.455 463 K N 1.019 121.359 120.400 -0.099 0.000 2.074 463 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 463 K C -0.724 175.757 176.600 -0.199 0.000 1.048 463 K CA 1.570 57.716 56.287 -0.235 0.000 0.926 463 K CB -1.052 31.338 32.500 -0.183 0.000 0.713 463 K HN 0.325 nan 8.250 nan 0.000 0.444 464 P HA -0.112 nan 4.420 nan 0.000 0.220 464 P C 0.991 178.191 177.300 -0.167 0.000 1.148 464 P CA 1.114 64.187 63.100 -0.044 0.000 0.803 464 P CB 0.110 31.779 31.700 -0.051 0.000 0.782 465 L N -1.907 119.205 121.223 -0.185 0.000 2.121 465 L HA 0.052 4.391 4.340 -0.001 0.000 0.200 465 L C 2.385 179.207 176.870 -0.080 0.000 1.077 465 L CA 0.677 55.435 54.840 -0.135 0.000 0.766 465 L CB -1.035 40.932 42.059 -0.152 0.000 0.931 465 L HN -0.139 nan 8.230 nan 0.000 0.452 466 L N -0.749 120.383 121.223 -0.152 0.000 2.201 466 L HA -0.092 4.247 4.340 -0.001 0.000 0.212 466 L C 2.034 178.819 176.870 -0.140 0.000 1.105 466 L CA 1.273 56.018 54.840 -0.158 0.000 0.775 466 L CB -0.012 41.912 42.059 -0.226 0.000 0.913 466 L HN 0.287 nan 8.230 nan 0.000 0.440 467 A N -2.227 120.475 122.820 -0.198 0.000 2.007 467 A HA 0.069 4.388 4.320 -0.001 0.000 0.200 467 A C 1.626 179.162 177.584 -0.080 0.000 2.019 467 A CA 0.065 51.992 52.037 -0.184 0.000 1.002 467 A CB -0.760 17.992 19.000 -0.412 0.000 1.213 467 A HN 0.205 nan 8.150 nan 0.000 0.635 468 Y N 1.072 121.356 120.300 -0.027 0.000 2.145 468 Y HA -0.020 4.529 4.550 -0.002 0.000 0.286 468 Y C 2.795 178.647 175.900 -0.079 0.000 1.145 468 Y CA 0.735 58.807 58.100 -0.047 0.000 1.148 468 Y CB -1.418 37.014 38.460 -0.046 0.000 0.981 468 Y HN 0.323 nan 8.280 nan 0.000 0.507 469 G N 0.336 109.154 108.800 0.031 0.000 2.469 469 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 469 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 469 G C 1.742 176.683 174.900 0.068 0.000 1.150 469 G CA 1.445 46.514 45.100 -0.052 0.000 0.763 469 G HN 0.412 nan 8.290 nan 0.000 0.561 470 I N 1.153 121.715 120.570 -0.013 0.000 2.233 470 I HA -0.088 4.082 4.170 -0.001 0.000 0.243 470 I C 3.330 179.397 176.117 -0.084 0.000 1.093 470 I CA 0.810 61.965 61.300 -0.243 0.000 1.380 470 I CB -0.395 37.325 38.000 -0.467 0.000 1.067 470 I HN 0.245 nan 8.210 nan 0.000 0.413 471 A N 1.432 124.245 122.820 -0.010 0.000 1.892 471 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 471 A C 2.321 179.920 177.584 0.024 0.000 1.188 471 A CA 1.778 53.834 52.037 0.030 0.000 0.631 471 A CB -0.936 18.104 19.000 0.066 0.000 0.822 471 A HN 0.368 nan 8.150 nan 0.000 0.447 472 I N -0.616 119.958 120.570 0.005 0.000 2.179 472 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 472 I C 2.230 178.378 176.117 0.052 0.000 1.088 472 I CA 1.825 63.104 61.300 -0.034 0.000 1.357 472 I CB -0.377 37.583 38.000 -0.067 0.000 1.051 472 I HN 0.334 nan 8.210 nan 0.000 0.409 473 D N 0.352 120.815 120.400 0.106 0.000 2.228 473 D HA -0.213 4.426 4.640 -0.001 0.000 0.203 473 D C 1.735 178.135 176.300 0.168 0.000 0.988 473 D CA 1.185 55.293 54.000 0.179 0.000 0.864 473 D CB 0.114 41.080 40.800 0.277 0.000 0.928 473 D HN 0.268 nan 8.370 nan 0.000 0.469 474 Q N -0.857 119.024 119.800 0.135 0.000 2.204 474 Q HA 0.228 4.567 4.340 -0.001 0.000 0.209 474 Q C 0.831 176.916 176.000 0.142 0.000 0.861 474 Q CA 0.321 56.208 55.803 0.140 0.000 0.971 474 Q CB 0.759 29.569 28.738 0.121 0.000 1.095 474 Q HN 0.313 nan 8.270 nan 0.000 0.486 475 G N 1.822 110.720 108.800 0.163 0.000 2.422 475 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.301 475 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.301 475 G C 0.582 175.635 174.900 0.255 0.000 0.981 475 G CA 0.355 45.601 45.100 0.243 0.000 0.994 475 G HN 0.443 nan 8.290 nan 0.000 0.514 476 L N -1.404 119.915 121.223 0.160 0.000 2.592 476 L HA 0.437 4.776 4.340 -0.001 0.000 0.227 476 L C 1.405 178.347 176.870 0.120 0.000 1.127 476 L CA 0.905 55.838 54.840 0.154 0.000 0.884 476 L CB -0.243 41.874 42.059 0.098 0.000 1.065 476 L HN 0.737 nan 8.230 nan 0.000 0.457 477 M N -3.200 116.355 119.600 -0.074 0.000 2.956 477 M HA 0.674 5.153 4.480 -0.001 0.000 0.272 477 M C -0.929 174.681 176.300 -1.150 0.000 1.132 477 M CA -0.709 54.318 55.300 -0.456 0.000 0.805 477 M CB 1.498 33.968 32.600 -0.217 0.000 1.639 477 M HN -0.194 nan 8.290 nan 0.000 0.520 478 G N -0.044 107.851 108.800 -1.508 0.000 2.798 478 G HA2 0.570 4.529 3.960 -0.001 0.000 0.286 478 G HA3 0.570 4.529 3.960 -0.001 0.000 0.286 478 G C 0.183 174.728 174.900 -0.592 0.000 1.389 478 G CA -0.309 43.938 45.100 -1.422 0.000 0.894 478 G HN 1.039 nan 8.290 nan 0.000 0.488 479 S N -0.113 115.390 115.700 -0.328 0.000 2.389 479 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 479 S C 1.101 175.627 174.600 -0.124 0.000 1.052 479 S CA 1.821 59.949 58.200 -0.120 0.000 1.053 479 S CB -0.128 63.106 63.200 0.056 0.000 0.886 479 S HN 0.559 nan 8.310 nan 0.000 0.456 480 E N 1.364 121.497 120.200 -0.111 0.000 2.499 480 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 480 E C -0.137 176.455 176.600 -0.013 0.000 1.016 480 E CA -0.073 56.294 56.400 -0.055 0.000 0.933 480 E CB -0.014 29.661 29.700 -0.041 0.000 1.050 480 E HN 0.402 nan 8.360 nan 0.000 0.462 481 T N 2.012 116.540 114.554 -0.044 0.000 2.906 481 T HA 0.061 4.410 4.350 -0.001 0.000 0.320 481 T C 0.617 175.313 174.700 -0.008 0.000 1.088 481 T CA 0.280 62.383 62.100 0.005 0.000 1.120 481 T CB 0.679 69.512 68.868 -0.059 0.000 1.000 481 T HN -0.006 nan 8.240 nan 0.000 0.550 482 I N 3.011 123.606 120.570 0.041 0.000 2.377 482 I HA 0.434 4.603 4.170 -0.001 0.000 0.293 482 I C -0.215 175.859 176.117 -0.071 0.000 0.987 482 I CA -0.633 60.671 61.300 0.007 0.000 1.185 482 I CB 1.155 39.241 38.000 0.142 0.000 1.341 482 I HN 0.442 nan 8.210 nan 0.000 0.455 483 L N 3.624 124.791 121.223 -0.094 0.000 2.319 483 L HA 0.441 4.780 4.340 -0.001 0.000 0.267 483 L C 0.494 177.282 176.870 -0.136 0.000 1.011 483 L CA -0.537 54.252 54.840 -0.086 0.000 0.818 483 L CB 1.732 43.802 42.059 0.018 0.000 1.316 483 L HN 0.581 nan 8.230 nan 0.000 0.432 484 S N 0.587 116.197 115.700 -0.150 0.000 2.505 484 S HA 0.142 4.611 4.470 -0.001 0.000 0.276 484 S C 0.462 175.081 174.600 0.033 0.000 1.274 484 S CA -0.269 57.873 58.200 -0.097 0.000 1.053 484 S CB 0.032 63.120 63.200 -0.187 0.000 0.919 484 S HN 0.749 nan 8.310 nan 0.000 0.490 485 N N 3.563 122.172 118.700 -0.150 0.000 2.214 485 N HA 0.077 4.816 4.740 -0.001 0.000 0.214 485 N C -0.934 174.422 175.510 -0.257 0.000 1.132 485 N CA -0.248 52.645 53.050 -0.261 0.000 0.856 485 N CB 0.156 38.237 38.487 -0.676 0.000 1.020 485 N HN 0.636 nan 8.380 nan 0.000 0.509 486 Y N 1.791 121.984 120.300 -0.179 0.000 2.597 486 Y HA 0.126 4.675 4.550 -0.001 0.000 0.336 486 Y C -1.726 174.139 175.900 -0.058 0.000 1.216 486 Y CA -1.111 56.907 58.100 -0.137 0.000 1.463 486 Y CB 0.008 38.391 38.460 -0.128 0.000 1.303 486 Y HN 0.163 nan 8.280 nan 0.000 0.576 487 P HA -0.062 nan 4.420 nan 0.000 0.269 487 P C -0.383 176.944 177.300 0.044 0.000 1.200 487 P CA 0.630 63.751 63.100 0.034 0.000 0.779 487 P CB 0.496 32.213 31.700 0.029 0.000 0.841 488 T N 0.861 115.376 114.554 -0.065 0.000 2.983 488 T HA 0.254 4.603 4.350 -0.001 0.000 0.357 488 T C -1.677 172.842 174.700 -0.302 0.000 1.830 488 T CA -0.802 61.236 62.100 -0.104 0.000 1.080 488 T CB 0.218 69.050 68.868 -0.059 0.000 1.675 488 T HN 0.186 nan 8.240 nan 0.000 0.497 489 N N 1.326 119.866 118.700 -0.267 0.000 2.443 489 N HA 0.646 5.385 4.740 -0.001 0.000 0.293 489 N C -0.566 174.703 175.510 -0.401 0.000 1.159 489 N CA -0.511 52.356 53.050 -0.306 0.000 0.904 489 N CB 0.666 39.095 38.487 -0.096 0.000 1.214 489 N HN 0.426 nan 8.380 nan 0.000 0.513 490 F N 0.625 120.465 119.950 -0.182 0.000 2.390 490 F HA 0.257 4.783 4.527 -0.002 0.000 0.307 490 F C 1.824 177.595 175.800 -0.048 0.000 1.227 490 F CA -0.521 57.395 58.000 -0.139 0.000 1.179 490 F CB 0.169 39.108 39.000 -0.101 0.000 1.280 490 F HN 0.584 nan 8.300 nan 0.000 0.548 491 A N 0.834 123.800 122.820 0.244 0.000 2.067 491 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 491 A C 1.808 179.456 177.584 0.107 0.000 1.158 491 A CA 1.581 53.705 52.037 0.144 0.000 0.661 491 A CB -1.066 18.012 19.000 0.130 0.000 0.801 491 A HN 0.772 nan 8.150 nan 0.000 0.452 492 N N -1.431 117.338 118.700 0.116 0.000 2.463 492 N HA 0.222 4.961 4.740 -0.001 0.000 0.181 492 N C 1.144 176.700 175.510 0.076 0.000 1.078 492 N CA 1.726 54.822 53.050 0.077 0.000 0.902 492 N CB -0.168 38.352 38.487 0.056 0.000 0.970 492 N HN 0.669 nan 8.380 nan 0.000 0.451 493 G N -0.141 108.713 108.800 0.089 0.000 2.561 493 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.203 493 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.203 493 G C -0.268 174.667 174.900 0.058 0.000 1.101 493 G CA -0.167 44.970 45.100 0.062 0.000 0.711 493 G HN 0.500 nan 8.290 nan 0.000 0.511 494 N N 3.696 122.452 118.700 0.094 0.000 2.345 494 N HA 0.362 5.101 4.740 -0.001 0.000 0.243 494 N C -2.310 173.236 175.510 0.060 0.000 1.246 494 N CA -0.213 52.897 53.050 0.101 0.000 0.863 494 N CB 0.904 39.493 38.487 0.170 0.000 1.096 494 N HN 0.296 nan 8.380 nan 0.000 0.446 495 P HA 0.110 nan 4.420 nan 0.000 0.274 495 P C -0.468 176.715 177.300 -0.195 0.000 1.231 495 P CA 0.054 63.089 63.100 -0.108 0.000 0.790 495 P CB 0.918 32.589 31.700 -0.050 0.000 0.951 496 I N 3.006 123.277 120.570 -0.498 0.000 2.396 496 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 496 I C 0.838 176.852 176.117 -0.172 0.000 1.056 496 I CA -0.033 60.898 61.300 -0.615 0.000 1.365 496 I CB 0.311 37.723 38.000 -0.980 0.000 1.407 496 I HN 0.145 nan 8.210 nan 0.000 0.509 497 M N 6.853 126.455 119.600 0.004 0.000 2.654 497 M HA 0.323 4.802 4.480 -0.001 0.000 0.310 497 M C -0.870 175.552 176.300 0.203 0.000 1.211 497 M CA -0.738 54.620 55.300 0.097 0.000 0.947 497 M CB 1.485 34.134 32.600 0.082 0.000 1.647 497 M HN 0.382 nan 8.290 nan 0.000 0.481 498 Y N 0.899 121.251 120.300 0.086 0.000 2.373 498 Y HA 0.528 5.077 4.550 -0.001 0.000 0.327 498 Y C 0.353 176.256 175.900 0.005 0.000 1.036 498 Y CA 0.267 58.407 58.100 0.065 0.000 1.265 498 Y CB 0.551 39.107 38.460 0.159 0.000 1.108 498 Y HN 1.013 nan 8.280 nan 0.000 0.471 499 A N 4.031 126.617 122.820 -0.390 0.000 5.123 499 A HA -0.415 3.904 4.320 -0.001 0.000 0.337 499 A C 0.954 178.487 177.584 -0.086 0.000 1.775 499 A CA 2.313 54.182 52.037 -0.279 0.000 0.704 499 A CB -1.571 17.190 19.000 -0.399 0.000 1.426 499 A HN 0.740 nan 8.150 nan 0.000 0.391 500 N N -0.121 118.557 118.700 -0.038 0.000 2.187 500 N HA 0.264 5.003 4.740 -0.001 0.000 0.212 500 N C -0.066 175.500 175.510 0.092 0.000 1.152 500 N CA 0.916 53.982 53.050 0.028 0.000 0.872 500 N CB 0.790 39.285 38.487 0.013 0.000 1.025 500 N HN 0.747 nan 8.380 nan 0.000 0.514 501 S N 0.192 116.004 115.700 0.187 0.000 2.480 501 S HA 0.266 4.735 4.470 -0.001 0.000 0.286 501 S C 0.878 175.603 174.600 0.209 0.000 1.180 501 S CA -0.488 57.854 58.200 0.238 0.000 1.075 501 S CB 1.303 64.747 63.200 0.406 0.000 0.996 501 S HN -0.014 nan 8.310 nan 0.000 0.487 502 K N 3.143 123.610 120.400 0.112 0.000 2.589 502 K HA 0.216 4.535 4.320 -0.001 0.000 0.192 502 K C 1.040 177.658 176.600 0.030 0.000 1.029 502 K CA 0.550 56.870 56.287 0.054 0.000 1.031 502 K CB -0.516 32.000 32.500 0.027 0.000 0.821 502 K HN 0.980 nan 8.250 nan 0.000 0.502 503 G N 0.397 109.240 108.800 0.072 0.000 2.582 503 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.222 503 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.222 503 G C -0.548 174.211 174.900 -0.235 0.000 1.311 503 G CA -0.446 44.602 45.100 -0.086 0.000 0.915 503 G HN 0.212 nan 8.290 nan 0.000 0.528 504 T N -3.337 110.945 114.554 -0.454 0.000 3.999 504 T HA 0.627 4.976 4.350 -0.001 0.000 0.257 504 T C 1.197 175.453 174.700 -0.741 0.000 0.606 504 T CA 1.125 62.925 62.100 -0.500 0.000 0.973 504 T CB 0.422 68.983 68.868 -0.511 0.000 1.182 504 T HN 3.010 nan 8.240 nan 0.000 0.494 505 G N 4.456 112.578 108.800 -1.130 0.000 3.016 505 G HA2 0.017 3.976 3.960 -0.001 0.000 0.518 505 G HA3 0.017 3.976 3.960 -0.001 0.000 0.518 505 G C 0.199 174.548 174.900 -0.919 0.000 1.586 505 G CA -0.382 43.742 45.100 -1.626 0.000 1.051 505 G HN 0.957 nan 8.290 nan 0.000 0.572 506 M N 0.422 119.734 119.600 -0.480 0.000 2.150 506 M HA 0.533 5.012 4.480 -0.001 0.000 0.278 506 M C 0.927 177.062 176.300 -0.275 0.000 1.213 506 M CA 1.039 56.196 55.300 -0.238 0.000 1.147 506 M CB -0.324 32.205 32.600 -0.118 0.000 1.371 506 M HN 1.400 nan 8.290 nan 0.000 0.444 507 M N -1.401 118.082 119.600 -0.195 0.000 3.043 507 M HA 0.415 4.894 4.480 -0.001 0.000 0.264 507 M C -0.627 175.607 176.300 -0.111 0.000 0.969 507 M CA -0.926 54.268 55.300 -0.177 0.000 0.785 507 M CB 1.342 33.785 32.600 -0.262 0.000 1.634 507 M HN 0.716 nan 8.290 nan 0.000 0.560 508 T N -0.539 113.966 114.554 -0.083 0.000 2.788 508 T HA 0.417 4.766 4.350 -0.001 0.000 0.280 508 T C 0.728 175.374 174.700 -0.090 0.000 0.984 508 T CA -0.349 61.710 62.100 -0.068 0.000 0.972 508 T CB 1.057 69.896 68.868 -0.049 0.000 1.039 508 T HN 0.851 nan 8.240 nan 0.000 0.530 509 L N 1.321 122.467 121.223 -0.129 0.000 2.141 509 L HA 0.239 4.578 4.340 -0.001 0.000 0.209 509 L C 2.458 179.225 176.870 -0.172 0.000 1.094 509 L CA 2.213 56.914 54.840 -0.233 0.000 0.763 509 L CB -1.410 40.477 42.059 -0.287 0.000 0.908 509 L HN 0.943 nan 8.230 nan 0.000 0.437 510 G N -0.897 107.854 108.800 -0.082 0.000 2.476 510 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 510 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 510 G C 1.545 176.478 174.900 0.054 0.000 1.164 510 G CA 0.917 46.009 45.100 -0.014 0.000 0.768 510 G HN 0.530 nan 8.290 nan 0.000 0.560 511 E N 0.061 120.302 120.200 0.068 0.000 2.076 511 E HA 0.093 4.442 4.350 -0.001 0.000 0.190 511 E C 2.960 179.726 176.600 0.276 0.000 0.979 511 E CA 0.506 57.016 56.400 0.184 0.000 0.807 511 E CB -0.135 29.602 29.700 0.062 0.000 0.761 511 E HN 0.313 nan 8.360 nan 0.000 0.454 512 A N 1.278 124.191 122.820 0.156 0.000 1.929 512 A HA -0.260 4.059 4.320 -0.001 0.000 0.221 512 A C 2.108 179.826 177.584 0.224 0.000 1.211 512 A CA 1.533 53.694 52.037 0.206 0.000 0.657 512 A CB -0.766 18.233 19.000 -0.002 0.000 0.827 512 A HN 0.253 nan 8.150 nan 0.000 0.462 513 L N -1.382 119.909 121.223 0.113 0.000 2.022 513 L HA -0.128 4.211 4.340 -0.001 0.000 0.204 513 L C 2.420 179.371 176.870 0.135 0.000 1.076 513 L CA 1.482 56.397 54.840 0.126 0.000 0.749 513 L CB -0.665 41.420 42.059 0.043 0.000 0.903 513 L HN 0.493 nan 8.230 nan 0.000 0.439 514 N N -0.964 117.813 118.700 0.129 0.000 2.192 514 N HA -0.245 4.494 4.740 -0.001 0.000 0.188 514 N C 1.654 177.159 175.510 -0.008 0.000 1.013 514 N CA 1.334 54.426 53.050 0.071 0.000 0.863 514 N CB -0.049 38.508 38.487 0.116 0.000 0.990 514 N HN 0.265 nan 8.380 nan 0.000 0.430 515 Y N 0.178 120.468 120.300 -0.017 0.000 2.490 515 Y HA 0.133 4.682 4.550 -0.001 0.000 0.285 515 Y C 1.226 177.006 175.900 -0.201 0.000 1.117 515 Y CA 0.080 58.065 58.100 -0.192 0.000 1.262 515 Y CB 0.223 38.391 38.460 -0.486 0.000 1.043 515 Y HN -0.193 nan 8.280 nan 0.000 0.553 516 S N -0.507 115.240 115.700 0.078 0.000 3.884 516 S HA -0.194 4.275 4.470 -0.001 0.000 0.374 516 S C -0.485 174.154 174.600 0.065 0.000 0.971 516 S CA -0.234 58.050 58.200 0.140 0.000 1.152 516 S CB -1.585 61.723 63.200 0.179 0.000 0.877 516 S HN 0.470 nan 8.310 nan 0.000 0.491 517 W N 2.299 123.578 121.300 -0.036 0.000 2.170 517 W HA 0.335 4.995 4.660 -0.001 0.000 0.336 517 W C 1.549 178.091 176.519 0.039 0.000 1.283 517 W CA -0.369 56.828 57.345 -0.247 0.000 1.224 517 W CB 0.301 29.593 29.460 -0.280 0.000 1.132 517 W HN 0.350 nan 8.180 nan 0.000 0.571 518 N N 1.987 120.898 118.700 0.351 0.000 2.251 518 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 518 N C 1.625 177.257 175.510 0.204 0.000 1.019 518 N CA 0.980 54.188 53.050 0.263 0.000 0.862 518 N CB -0.074 38.551 38.487 0.231 0.000 0.992 518 N HN 0.442 nan 8.380 nan 0.000 0.429 519 I N 1.935 122.598 120.570 0.155 0.000 2.151 519 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 519 I C -0.669 175.604 176.117 0.260 0.000 1.080 519 I CA 1.537 62.889 61.300 0.086 0.000 1.339 519 I CB -1.602 36.420 38.000 0.037 0.000 1.039 519 I HN 0.052 nan 8.210 nan 0.000 0.409 520 P HA -0.224 nan 4.420 nan 0.000 0.213 520 P C 1.522 179.067 177.300 0.408 0.000 1.170 520 P CA 2.121 65.443 63.100 0.370 0.000 0.902 520 P CB -0.088 31.795 31.700 0.306 0.000 0.789 521 A N -1.754 121.268 122.820 0.337 0.000 2.076 521 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 521 A C 2.257 179.928 177.584 0.145 0.000 1.160 521 A CA 1.585 53.675 52.037 0.088 0.000 0.653 521 A CB -1.833 17.119 19.000 -0.081 0.000 0.801 521 A HN 0.251 nan 8.150 nan 0.000 0.455 522 Y N -1.429 118.889 120.300 0.029 0.000 2.153 522 Y HA -0.180 4.369 4.550 -0.001 0.000 0.289 522 Y C 2.122 178.015 175.900 -0.011 0.000 1.127 522 Y CA 1.563 59.631 58.100 -0.053 0.000 1.131 522 Y CB -0.731 37.571 38.460 -0.264 0.000 0.995 522 Y HN 0.393 nan 8.280 nan 0.000 0.505 523 W N 0.769 122.027 121.300 -0.070 0.000 2.318 523 W HA -0.266 4.393 4.660 -0.001 0.000 0.313 523 W C 2.527 178.992 176.519 -0.090 0.000 1.221 523 W CA 1.810 59.054 57.345 -0.168 0.000 1.266 523 W CB -0.733 28.736 29.460 0.015 0.000 1.150 523 W HN 0.010 nan 8.180 nan 0.000 0.496 524 T N -0.676 114.033 114.554 0.258 0.000 2.684 524 T HA -0.316 4.033 4.350 -0.001 0.000 0.267 524 T C 1.338 176.122 174.700 0.140 0.000 1.036 524 T CA 1.688 63.907 62.100 0.200 0.000 1.148 524 T CB -0.786 68.227 68.868 0.242 0.000 0.863 524 T HN 0.140 nan 8.240 nan 0.000 0.436 525 Y N 1.922 122.199 120.300 -0.038 0.000 2.274 525 Y HA -0.003 4.546 4.550 -0.001 0.000 0.290 525 Y C 2.588 178.453 175.900 -0.057 0.000 1.145 525 Y CA 0.962 59.029 58.100 -0.054 0.000 1.203 525 Y CB -0.257 38.167 38.460 -0.060 0.000 0.984 525 Y HN -0.025 nan 8.280 nan 0.000 0.533 526 R N 0.059 120.469 120.500 -0.150 0.000 2.092 526 R HA -0.180 4.159 4.340 -0.001 0.000 0.231 526 R C 2.444 178.669 176.300 -0.124 0.000 1.119 526 R CA 1.554 57.519 56.100 -0.225 0.000 0.970 526 R CB -0.405 29.732 30.300 -0.273 0.000 0.864 526 R HN 0.513 nan 8.270 nan 0.000 0.440 527 M N 0.518 120.106 119.600 -0.021 0.000 2.080 527 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 527 M C 1.853 178.124 176.300 -0.048 0.000 1.068 527 M CA 1.646 56.946 55.300 0.000 0.000 1.109 527 M CB -0.129 32.502 32.600 0.050 0.000 1.342 527 M HN 0.191 nan 8.290 nan 0.000 0.405 528 L N -0.299 120.878 121.223 -0.077 0.000 2.127 528 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 528 L C 2.685 179.460 176.870 -0.160 0.000 1.089 528 L CA 1.280 56.071 54.840 -0.083 0.000 0.757 528 L CB -0.548 41.478 42.059 -0.054 0.000 0.899 528 L HN 0.410 nan 8.230 nan 0.000 0.434 529 R N -0.228 120.104 120.500 -0.280 0.000 2.062 529 R HA -0.104 4.235 4.340 -0.001 0.000 0.226 529 R C 2.151 178.376 176.300 -0.125 0.000 1.125 529 R CA 0.982 56.923 56.100 -0.265 0.000 0.966 529 R CB -0.034 30.017 30.300 -0.415 0.000 0.861 529 R HN 0.365 nan 8.270 nan 0.000 0.433 530 E N 0.549 120.695 120.200 -0.090 0.000 2.085 530 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 530 E C 1.140 177.723 176.600 -0.028 0.000 0.994 530 E CA 1.411 57.786 56.400 -0.040 0.000 0.801 530 E CB -0.142 29.550 29.700 -0.014 0.000 0.743 530 E HN 0.312 nan 8.360 nan 0.000 0.453 531 N N -0.097 118.588 118.700 -0.024 0.000 2.567 531 N HA 0.019 4.758 4.740 -0.001 0.000 0.195 531 N C 0.455 175.957 175.510 -0.013 0.000 1.242 531 N CA 0.619 53.664 53.050 -0.008 0.000 0.884 531 N CB 0.301 38.794 38.487 0.011 0.000 1.007 531 N HN 0.240 nan 8.380 nan 0.000 0.450 532 G N 0.030 108.811 108.800 -0.032 0.000 2.361 532 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.294 532 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.294 532 G C 0.098 174.987 174.900 -0.018 0.000 1.004 532 G CA 0.281 45.363 45.100 -0.030 0.000 0.870 532 G HN 0.203 nan 8.290 nan 0.000 0.510 533 V N -0.217 119.689 119.914 -0.012 0.000 2.811 533 V HA 0.229 4.348 4.120 -0.001 0.000 0.302 533 V C 0.972 177.078 176.094 0.020 0.000 1.063 533 V CA 0.007 62.322 62.300 0.025 0.000 1.088 533 V CB 1.554 33.407 31.823 0.050 0.000 0.982 533 V HN 0.355 nan 8.190 nan 0.000 0.485 534 D N 2.936 123.365 120.400 0.049 0.000 2.608 534 D HA 0.137 4.776 4.640 -0.001 0.000 0.224 534 D C 0.863 177.199 176.300 0.060 0.000 1.123 534 D CA 0.117 54.121 54.000 0.006 0.000 1.030 534 D CB 0.520 41.296 40.800 -0.040 0.000 1.093 534 D HN 0.269 nan 8.370 nan 0.000 0.497 535 V N 2.790 122.703 119.914 -0.001 0.000 2.427 535 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 535 V C 2.458 178.489 176.094 -0.105 0.000 1.051 535 V CA 1.511 63.835 62.300 0.040 0.000 1.048 535 V CB -0.371 31.535 31.823 0.139 0.000 0.666 535 V HN 0.437 nan 8.190 nan 0.000 0.456 536 K N 0.557 120.680 120.400 -0.462 0.000 2.063 536 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 536 K C 2.109 178.638 176.600 -0.119 0.000 1.048 536 K CA 1.879 57.863 56.287 -0.505 0.000 0.928 536 K CB -0.705 31.463 32.500 -0.554 0.000 0.713 536 K HN 0.469 nan 8.250 nan 0.000 0.442 537 G N -0.671 108.068 108.800 -0.102 0.000 2.422 537 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 537 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 537 G C 1.128 175.966 174.900 -0.103 0.000 1.146 537 G CA 0.905 45.939 45.100 -0.110 0.000 0.769 537 G HN 0.325 nan 8.290 nan 0.000 0.547 538 Y N 0.159 120.377 120.300 -0.137 0.000 2.133 538 Y HA -0.042 4.507 4.550 -0.001 0.000 0.287 538 Y C 3.127 178.968 175.900 -0.098 0.000 1.134 538 Y CA 1.252 59.246 58.100 -0.176 0.000 1.133 538 Y CB -0.103 38.235 38.460 -0.202 0.000 0.987 538 Y HN 0.024 nan 8.280 nan 0.000 0.502 539 M N -0.260 119.429 119.600 0.149 0.000 2.213 539 M HA -0.217 4.262 4.480 -0.001 0.000 0.263 539 M C 1.997 178.418 176.300 0.202 0.000 1.062 539 M CA 1.505 56.900 55.300 0.159 0.000 1.105 539 M CB -1.055 31.652 32.600 0.178 0.000 1.385 539 M HN 0.342 nan 8.290 nan 0.000 0.417 540 E N 0.524 120.788 120.200 0.107 0.000 2.072 540 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 540 E C 1.815 178.395 176.600 -0.034 0.000 0.982 540 E CA 0.780 57.220 56.400 0.067 0.000 0.803 540 E CB 0.201 29.920 29.700 0.030 0.000 0.755 540 E HN 0.382 nan 8.360 nan 0.000 0.453 541 K N -0.319 120.014 120.400 -0.112 0.000 2.360 541 K HA -0.133 4.186 4.320 -0.001 0.000 0.201 541 K C 1.507 177.735 176.600 -0.620 0.000 1.046 541 K CA 0.918 57.049 56.287 -0.260 0.000 0.940 541 K CB -0.007 32.345 32.500 -0.247 0.000 0.748 541 K HN 0.313 nan 8.250 nan 0.000 0.465 542 M N -1.028 118.298 119.600 -0.457 0.000 2.313 542 M HA 0.105 4.584 4.480 -0.001 0.000 0.273 542 M C 0.488 176.724 176.300 -0.106 0.000 1.049 542 M CA 0.240 55.220 55.300 -0.533 0.000 1.004 542 M CB 1.240 33.932 32.600 0.153 0.000 1.461 542 M HN 0.353 nan 8.290 nan 0.000 0.514 543 G N 0.483 109.248 108.800 -0.059 0.000 2.131 543 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.223 543 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.223 543 G C -0.455 174.423 174.900 -0.037 0.000 0.990 543 G CA -0.516 44.582 45.100 -0.003 0.000 0.671 543 G HN 0.438 nan 8.290 nan 0.000 0.521 544 Y N 1.024 121.363 120.300 0.065 0.000 2.359 544 Y HA 0.492 5.041 4.550 -0.001 0.000 0.334 544 Y C 0.809 176.743 175.900 0.058 0.000 1.058 544 Y CA -0.122 58.018 58.100 0.066 0.000 1.244 544 Y CB 0.908 39.414 38.460 0.076 0.000 1.187 544 Y HN 0.218 nan 8.280 nan 0.000 0.510 545 E N 4.387 124.683 120.200 0.160 0.000 2.092 545 E HA 0.433 4.782 4.350 -0.001 0.000 0.271 545 E C -1.150 175.493 176.600 0.071 0.000 0.919 545 E CA -0.186 56.280 56.400 0.110 0.000 0.760 545 E CB 0.980 30.715 29.700 0.060 0.000 1.106 545 E HN 0.473 nan 8.360 nan 0.000 0.408 546 I N 5.050 125.646 120.570 0.042 0.000 2.406 546 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 546 I C -1.338 174.715 176.117 -0.106 0.000 0.999 546 I CA -1.646 59.582 61.300 -0.119 0.000 1.124 546 I CB 1.889 39.645 38.000 -0.407 0.000 1.289 546 I HN 0.503 nan 8.210 nan 0.000 0.441 547 P HA 0.028 nan 4.420 nan 0.000 0.235 547 P C -0.002 177.280 177.300 -0.031 0.000 1.177 547 P CA 0.737 63.816 63.100 -0.034 0.000 0.785 547 P CB 0.541 32.227 31.700 -0.023 0.000 0.885 548 E N -0.705 119.429 120.200 -0.111 0.000 2.244 548 E HA 0.213 4.562 4.350 -0.001 0.000 0.260 548 E C -0.657 175.862 176.600 -0.135 0.000 0.884 548 E CA -0.775 55.596 56.400 -0.049 0.000 0.777 548 E CB 0.538 30.217 29.700 -0.034 0.000 1.197 548 E HN -0.126 nan 8.360 nan 0.000 0.416 549 Y N 2.103 122.433 120.300 0.049 0.000 2.511 549 Y HA 0.271 4.820 4.550 -0.001 0.000 0.279 549 Y C 1.678 177.672 175.900 0.157 0.000 1.157 549 Y CA 0.696 58.854 58.100 0.097 0.000 1.300 549 Y CB 0.995 39.540 38.460 0.142 0.000 1.052 549 Y HN 0.654 nan 8.280 nan 0.000 0.529 550 G N 0.620 109.532 108.800 0.187 0.000 3.717 550 G HA2 0.403 4.363 3.960 -0.001 0.000 0.258 550 G HA3 0.403 4.363 3.960 -0.001 0.000 0.258 550 G C -0.394 174.573 174.900 0.111 0.000 1.088 550 G CA -0.050 45.144 45.100 0.158 0.000 1.737 550 G HN 0.143 nan 8.290 nan 0.000 0.648 551 I N -0.299 120.347 120.570 0.126 0.000 2.509 551 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 551 I C 0.906 177.099 176.117 0.126 0.000 1.020 551 I CA -0.743 60.589 61.300 0.054 0.000 1.088 551 I CB 2.393 40.368 38.000 -0.040 0.000 1.267 551 I HN 0.358 nan 8.210 nan 0.000 0.430 552 E N 2.112 122.379 120.200 0.111 0.000 2.274 552 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 552 E C 1.042 177.812 176.600 0.284 0.000 0.996 552 E CA 0.956 57.515 56.400 0.265 0.000 0.840 552 E CB -0.059 29.871 29.700 0.384 0.000 0.772 552 E HN 0.633 nan 8.360 nan 0.000 0.491 553 S N 0.297 116.050 115.700 0.089 0.000 2.582 553 S HA 0.140 4.609 4.470 -0.001 0.000 0.234 553 S C 1.421 175.996 174.600 -0.041 0.000 0.961 553 S CA -0.424 57.822 58.200 0.077 0.000 0.953 553 S CB 0.159 63.339 63.200 -0.033 0.000 0.800 553 S HN 0.040 nan 8.310 nan 0.000 0.471 554 L N 2.978 124.130 121.223 -0.119 0.000 2.012 554 L HA 0.067 4.406 4.340 -0.001 0.000 0.210 554 L C -1.146 175.538 176.870 -0.311 0.000 1.073 554 L CA 1.928 56.593 54.840 -0.291 0.000 0.748 554 L CB -1.148 40.613 42.059 -0.496 0.000 0.891 554 L HN 0.208 nan 8.230 nan 0.000 0.431 555 P HA -0.058 nan 4.420 nan 0.000 0.241 555 P C 1.293 178.499 177.300 -0.156 0.000 1.191 555 P CA 1.023 63.957 63.100 -0.277 0.000 0.771 555 P CB -0.072 31.474 31.700 -0.257 0.000 0.929 556 M N -1.271 118.283 119.600 -0.077 0.000 2.561 556 M HA 0.297 4.776 4.480 -0.001 0.000 0.238 556 M C 1.330 177.594 176.300 -0.061 0.000 1.131 556 M CA 0.827 56.111 55.300 -0.026 0.000 1.046 556 M CB -0.651 31.978 32.600 0.049 0.000 1.532 556 M HN 0.102 nan 8.290 nan 0.000 0.497 557 G N -1.016 107.713 108.800 -0.117 0.000 2.201 557 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.212 557 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.212 557 G C 0.504 175.334 174.900 -0.116 0.000 0.994 557 G CA -0.463 44.557 45.100 -0.134 0.000 0.644 557 G HN 0.674 nan 8.290 nan 0.000 0.508 558 G N -0.346 108.393 108.800 -0.101 0.000 2.334 558 G HA2 0.539 4.499 3.960 -0.001 0.000 0.261 558 G HA3 0.539 4.499 3.960 -0.001 0.000 0.261 558 G C 1.403 176.228 174.900 -0.127 0.000 1.257 558 G CA 1.569 46.612 45.100 -0.096 0.000 0.935 558 G HN 1.861 nan 8.290 nan 0.000 0.480 559 G N 1.448 110.182 108.800 -0.110 0.000 2.175 559 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 559 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 559 G C 0.318 175.133 174.900 -0.142 0.000 0.982 559 G CA 0.284 45.311 45.100 -0.122 0.000 0.641 559 G HN 0.798 nan 8.290 nan 0.000 0.527 560 I N 0.284 120.770 120.570 -0.139 0.000 2.493 560 I HA 0.634 4.803 4.170 -0.001 0.000 0.298 560 I C -0.074 175.992 176.117 -0.084 0.000 0.998 560 I CA -0.705 60.517 61.300 -0.131 0.000 1.137 560 I CB 1.916 39.809 38.000 -0.178 0.000 1.310 560 I HN 0.032 nan 8.210 nan 0.000 0.445 561 E N 4.377 124.544 120.200 -0.054 0.000 2.290 561 E HA 0.598 4.947 4.350 -0.001 0.000 0.274 561 E C -1.435 175.159 176.600 -0.009 0.000 0.889 561 E CA -0.547 55.842 56.400 -0.019 0.000 0.760 561 E CB 3.229 32.922 29.700 -0.012 0.000 1.206 561 E HN 0.480 nan 8.360 nan 0.000 0.419 562 V N -0.689 119.233 119.914 0.013 0.000 3.206 562 V HA 0.698 4.818 4.120 -0.001 0.000 0.305 562 V C -0.187 175.948 176.094 0.067 0.000 1.257 562 V CA -0.885 61.428 62.300 0.022 0.000 1.057 562 V CB 1.567 33.391 31.823 0.001 0.000 1.075 562 V HN 0.735 nan 8.190 nan 0.000 0.443 563 T N -0.965 113.605 114.554 0.026 0.000 2.918 563 T HA 0.512 4.862 4.350 -0.001 0.000 0.283 563 T C 1.055 175.815 174.700 0.101 0.000 1.001 563 T CA 0.107 62.196 62.100 -0.018 0.000 1.041 563 T CB 1.441 70.247 68.868 -0.103 0.000 1.028 563 T HN 0.897 nan 8.240 nan 0.000 0.511 564 V N 1.776 121.709 119.914 0.031 0.000 2.392 564 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 564 V C 3.000 179.085 176.094 -0.015 0.000 1.059 564 V CA 2.295 64.668 62.300 0.121 0.000 1.051 564 V CB -1.606 30.200 31.823 -0.028 0.000 0.658 564 V HN 1.084 nan 8.190 nan 0.000 0.455 565 A N -0.056 122.602 122.820 -0.271 0.000 1.898 565 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 565 A C 2.214 179.746 177.584 -0.087 0.000 1.181 565 A CA 1.954 53.809 52.037 -0.304 0.000 0.620 565 A CB -0.493 18.134 19.000 -0.622 0.000 0.819 565 A HN 0.568 nan 8.150 nan 0.000 0.442 566 Q N -0.622 119.145 119.800 -0.054 0.000 2.119 566 Q HA -0.211 4.129 4.340 -0.001 0.000 0.201 566 Q C 1.865 177.878 176.000 0.022 0.000 0.972 566 Q CA 2.278 58.047 55.803 -0.057 0.000 0.847 566 Q CB -0.602 28.049 28.738 -0.144 0.000 0.903 566 Q HN 0.834 nan 8.270 nan 0.000 0.433 567 H N -1.321 117.771 119.070 0.037 0.000 2.470 567 H HA 0.008 4.563 4.556 -0.002 0.000 0.289 567 H C 1.218 176.695 175.328 0.248 0.000 1.033 567 H CA 1.165 57.322 56.048 0.182 0.000 1.331 567 H CB 0.520 30.375 29.762 0.155 0.000 1.414 567 H HN 0.355 nan 8.280 nan 0.000 0.545 568 T N 0.754 115.433 114.554 0.209 0.000 2.759 568 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 568 T C 1.884 176.685 174.700 0.169 0.000 1.042 568 T CA 1.226 63.413 62.100 0.146 0.000 1.140 568 T CB -0.295 68.636 68.868 0.105 0.000 0.864 568 T HN 0.385 nan 8.240 nan 0.000 0.455 569 N N 0.955 119.743 118.700 0.147 0.000 2.149 569 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 569 N C 2.065 177.734 175.510 0.265 0.000 1.019 569 N CA 1.555 54.699 53.050 0.158 0.000 0.857 569 N CB -0.716 37.862 38.487 0.151 0.000 0.997 569 N HN 0.489 nan 8.380 nan 0.000 0.426 570 G N -1.405 107.584 108.800 0.315 0.000 2.402 570 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 570 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 570 G C 1.336 176.322 174.900 0.144 0.000 1.162 570 G CA 0.528 45.855 45.100 0.378 0.000 0.777 570 G HN 0.350 nan 8.290 nan 0.000 0.539 571 Y N 0.151 120.469 120.300 0.029 0.000 2.314 571 Y HA -0.010 4.539 4.550 -0.001 0.000 0.294 571 Y C 2.974 178.916 175.900 0.070 0.000 1.119 571 Y CA 1.067 59.168 58.100 0.001 0.000 1.179 571 Y CB -0.170 38.251 38.460 -0.065 0.000 1.025 571 Y HN 0.122 nan 8.280 nan 0.000 0.541 572 Q N 0.366 120.303 119.800 0.228 0.000 2.182 572 Q HA -0.271 4.068 4.340 -0.001 0.000 0.213 572 Q C 1.741 177.844 176.000 0.172 0.000 1.000 572 Q CA 2.711 58.624 55.803 0.183 0.000 0.889 572 Q CB -0.517 28.308 28.738 0.145 0.000 0.932 572 Q HN 0.437 nan 8.270 nan 0.000 0.415 573 T N 1.471 116.139 114.554 0.190 0.000 2.737 573 T HA -0.059 4.290 4.350 -0.001 0.000 0.265 573 T C 2.040 176.811 174.700 0.118 0.000 1.038 573 T CA 1.341 63.568 62.100 0.213 0.000 1.144 573 T CB -0.202 68.877 68.868 0.350 0.000 0.866 573 T HN 0.268 nan 8.240 nan 0.000 0.434 574 L N 0.807 122.019 121.223 -0.017 0.000 2.093 574 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 574 L C 3.000 179.863 176.870 -0.011 0.000 1.085 574 L CA 1.078 55.843 54.840 -0.126 0.000 0.755 574 L CB -0.639 41.237 42.059 -0.304 0.000 0.904 574 L HN 0.223 nan 8.230 nan 0.000 0.435 575 A N 0.035 122.908 122.820 0.088 0.000 1.930 575 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 575 A C 1.710 179.456 177.584 0.270 0.000 1.175 575 A CA 1.628 53.821 52.037 0.259 0.000 0.627 575 A CB -0.600 18.608 19.000 0.347 0.000 0.815 575 A HN 0.432 nan 8.150 nan 0.000 0.443 576 N N 0.965 119.776 118.700 0.185 0.000 2.843 576 N HA 0.030 4.769 4.740 -0.001 0.000 0.284 576 N C -0.385 175.206 175.510 0.134 0.000 1.274 576 N CA 0.038 53.186 53.050 0.163 0.000 1.045 576 N CB -0.842 37.741 38.487 0.160 0.000 1.370 576 N HN 0.287 nan 8.380 nan 0.000 0.525 577 N N 0.459 119.243 118.700 0.141 0.000 2.686 577 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 577 N C 0.749 176.329 175.510 0.116 0.000 1.082 577 N CA 1.471 54.590 53.050 0.115 0.000 0.725 577 N CB -1.439 37.111 38.487 0.105 0.000 1.009 577 N HN 0.654 nan 8.380 nan 0.000 0.545 578 G N -3.248 105.636 108.800 0.139 0.000 2.163 578 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.213 578 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.213 578 G C -0.230 174.792 174.900 0.205 0.000 0.991 578 G CA 0.062 45.299 45.100 0.229 0.000 0.653 578 G HN 0.435 nan 8.290 nan 0.000 0.518 579 V N 1.136 121.127 119.914 0.128 0.000 2.357 579 V HA 0.564 4.683 4.120 -0.001 0.000 0.284 579 V C -0.106 175.992 176.094 0.007 0.000 1.018 579 V CA -1.060 61.265 62.300 0.043 0.000 0.841 579 V CB 1.367 33.164 31.823 -0.043 0.000 0.991 579 V HN 0.388 nan 8.190 nan 0.000 0.437 580 Y N 5.313 125.554 120.300 -0.098 0.000 2.313 580 Y HA 0.500 5.049 4.550 -0.001 0.000 0.332 580 Y C 0.088 175.898 175.900 -0.150 0.000 1.071 580 Y CA -0.249 57.823 58.100 -0.047 0.000 1.169 580 Y CB 0.585 39.076 38.460 0.051 0.000 1.192 580 Y HN 0.641 nan 8.280 nan 0.000 0.487 581 H N 5.506 124.452 119.070 -0.208 0.000 2.469 581 H HA 0.178 4.733 4.556 -0.001 0.000 0.342 581 H C -0.860 174.129 175.328 -0.564 0.000 1.115 581 H CA -0.743 55.190 56.048 -0.193 0.000 1.204 581 H CB 1.873 31.643 29.762 0.013 0.000 1.492 581 H HN 0.758 nan 8.280 nan 0.000 0.499 582 Q N 2.777 122.489 119.800 -0.147 0.000 2.327 582 Q HA 0.148 4.487 4.340 -0.001 0.000 0.254 582 Q C -0.292 175.778 176.000 0.116 0.000 0.952 582 Q CA -0.775 54.935 55.803 -0.155 0.000 0.884 582 Q CB 0.857 29.739 28.738 0.240 0.000 1.224 582 Q HN 0.609 nan 8.270 nan 0.000 0.422 583 K N 2.890 123.331 120.400 0.068 0.000 2.276 583 K HA 0.154 4.473 4.320 -0.001 0.000 0.259 583 K C -0.612 176.116 176.600 0.213 0.000 1.001 583 K CA -0.215 56.124 56.287 0.087 0.000 0.927 583 K CB 0.495 33.028 32.500 0.055 0.000 0.969 583 K HN 0.850 nan 8.250 nan 0.000 0.490 584 H N -1.752 117.309 119.070 -0.015 0.000 3.114 584 H HA 0.093 4.648 4.556 -0.001 0.000 0.325 584 H C -1.413 173.900 175.328 -0.025 0.000 1.206 584 H CA -0.905 55.134 56.048 -0.016 0.000 1.316 584 H CB 0.834 30.557 29.762 -0.065 0.000 1.981 584 H HN 0.385 nan 8.280 nan 0.000 0.527 585 V N 2.068 122.015 119.914 0.054 0.000 3.621 585 V HA 0.185 4.304 4.120 -0.001 0.000 0.263 585 V C -0.120 175.993 176.094 0.032 0.000 1.272 585 V CA 0.256 62.554 62.300 -0.002 0.000 1.080 585 V CB 0.137 31.927 31.823 -0.054 0.000 0.816 585 V HN 0.522 nan 8.190 nan 0.000 0.451 586 I N 0.823 121.461 120.570 0.112 0.000 2.378 586 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 586 I C 1.239 177.557 176.117 0.335 0.000 0.992 586 I CA 0.274 61.664 61.300 0.150 0.000 1.154 586 I CB 1.365 39.394 38.000 0.048 0.000 1.315 586 I HN 0.215 nan 8.210 nan 0.000 0.448 587 S N 4.785 120.642 115.700 0.262 0.000 2.499 587 S HA 0.278 4.747 4.470 -0.001 0.000 0.225 587 S C 0.605 175.306 174.600 0.167 0.000 1.050 587 S CA 0.009 58.345 58.200 0.228 0.000 0.928 587 S CB 0.696 63.976 63.200 0.133 0.000 0.803 587 S HN 0.598 nan 8.310 nan 0.000 0.506 588 K N 0.174 120.680 120.400 0.177 0.000 2.543 588 K HA 0.569 4.888 4.320 -0.001 0.000 0.255 588 K C -2.186 174.508 176.600 0.156 0.000 0.934 588 K CA -0.573 55.792 56.287 0.130 0.000 0.810 588 K CB 1.829 34.354 32.500 0.042 0.000 1.315 588 K HN 0.218 nan 8.250 nan 0.000 0.433 589 I N 3.871 124.543 120.570 0.170 0.000 2.382 589 I HA 0.245 4.414 4.170 -0.001 0.000 0.285 589 I C -0.821 175.355 176.117 0.099 0.000 1.007 589 I CA -0.696 60.674 61.300 0.116 0.000 1.142 589 I CB 1.629 39.673 38.000 0.074 0.000 1.289 589 I HN 0.489 nan 8.210 nan 0.000 0.453 590 E N 4.920 125.186 120.200 0.109 0.000 2.204 590 E HA 0.714 5.063 4.350 -0.001 0.000 0.276 590 E C -0.282 176.404 176.600 0.144 0.000 0.974 590 E CA -0.742 55.715 56.400 0.096 0.000 0.815 590 E CB 1.398 31.119 29.700 0.035 0.000 1.119 590 E HN 0.592 nan 8.360 nan 0.000 0.393 591 A N 1.749 124.614 122.820 0.074 0.000 2.332 591 A HA 0.509 4.828 4.320 -0.001 0.000 0.258 591 A C 1.341 178.821 177.584 -0.174 0.000 1.087 591 A CA 0.173 52.082 52.037 -0.214 0.000 0.802 591 A CB 0.298 19.184 19.000 -0.190 0.000 1.042 591 A HN 0.796 nan 8.150 nan 0.000 0.489 592 A N 1.169 123.836 122.820 -0.255 0.000 1.892 592 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 592 A C 1.687 179.219 177.584 -0.087 0.000 1.188 592 A CA 2.227 54.178 52.037 -0.143 0.000 0.631 592 A CB -1.038 17.876 19.000 -0.144 0.000 0.822 592 A HN 0.948 nan 8.150 nan 0.000 0.447 593 D N -0.882 119.470 120.400 -0.081 0.000 2.349 593 D HA 0.003 4.642 4.640 -0.001 0.000 0.215 593 D C 1.335 177.617 176.300 -0.030 0.000 1.075 593 D CA 1.856 55.831 54.000 -0.042 0.000 0.934 593 D CB -0.875 39.909 40.800 -0.026 0.000 1.234 593 D HN 0.928 nan 8.370 nan 0.000 0.492 594 G N -1.070 107.716 108.800 -0.023 0.000 4.726 594 G HA2 0.001 3.961 3.960 -0.001 0.000 0.222 594 G HA3 0.001 3.961 3.960 -0.001 0.000 0.222 594 G C -0.270 174.629 174.900 -0.003 0.000 0.744 594 G CA -0.648 44.444 45.100 -0.014 0.000 1.166 594 G HN 0.176 nan 8.290 nan 0.000 0.755 595 R N 0.742 121.245 120.500 0.005 0.000 2.458 595 R HA 0.330 4.669 4.340 -0.001 0.000 0.303 595 R C 0.155 176.461 176.300 0.010 0.000 1.013 595 R CA 0.036 56.146 56.100 0.018 0.000 1.026 595 R CB 1.107 31.437 30.300 0.050 0.000 0.948 595 R HN 0.015 nan 8.270 nan 0.000 0.417 596 V N 6.596 126.502 119.914 -0.014 0.000 2.338 596 V HA -0.030 4.089 4.120 -0.001 0.000 0.255 596 V C 1.381 177.419 176.094 -0.092 0.000 1.082 596 V CA 0.012 62.292 62.300 -0.033 0.000 0.951 596 V CB 0.818 32.616 31.823 -0.042 0.000 1.102 596 V HN 0.722 nan 8.190 nan 0.000 0.489 597 V N 2.565 122.394 119.914 -0.142 0.000 2.719 597 V HA 0.085 4.204 4.120 -0.001 0.000 0.252 597 V C 0.428 176.330 176.094 -0.320 0.000 1.065 597 V CA 0.759 62.784 62.300 -0.458 0.000 1.086 597 V CB -0.904 30.488 31.823 -0.718 0.000 0.700 597 V HN 0.664 nan 8.190 nan 0.000 0.467 598 Y N -0.029 120.140 120.300 -0.218 0.000 2.399 598 Y HA 0.664 5.213 4.550 -0.001 0.000 0.327 598 Y C -0.795 175.073 175.900 -0.054 0.000 1.111 598 Y CA -0.960 57.072 58.100 -0.114 0.000 1.047 598 Y CB 1.676 40.088 38.460 -0.080 0.000 1.259 598 Y HN 0.207 nan 8.280 nan 0.000 0.434 599 E N 4.381 124.130 120.200 -0.751 0.000 2.288 599 E HA 0.232 4.582 4.350 -0.001 0.000 0.268 599 E C -1.830 174.117 176.600 -1.089 0.000 0.885 599 E CA -1.195 54.757 56.400 -0.746 0.000 0.767 599 E CB 1.505 31.004 29.700 -0.335 0.000 1.220 599 E HN 0.679 nan 8.360 nan 0.000 0.427 600 Y N 2.539 122.359 120.300 -0.801 0.000 2.544 600 Y HA 0.024 4.574 4.550 -0.001 0.000 0.330 600 Y C -0.350 175.349 175.900 -0.336 0.000 1.136 600 Y CA 0.520 58.309 58.100 -0.518 0.000 1.417 600 Y CB 0.588 38.825 38.460 -0.372 0.000 1.229 600 Y HN 0.446 nan 8.280 nan 0.000 0.532 601 Q N 5.318 124.572 119.800 -0.909 0.000 2.372 601 Q HA 0.156 4.495 4.340 -0.001 0.000 0.259 601 Q C -0.999 174.549 176.000 -0.753 0.000 0.993 601 Q CA -0.930 54.495 55.803 -0.630 0.000 0.854 601 Q CB 0.561 29.077 28.738 -0.371 0.000 1.231 601 Q HN 0.724 nan 8.270 nan 0.000 0.462 602 D N 2.971 123.135 120.400 -0.393 0.000 2.648 602 D HA -0.130 4.509 4.640 -0.001 0.000 0.229 602 D C -0.570 175.696 176.300 -0.056 0.000 1.119 602 D CA 1.197 55.135 54.000 -0.103 0.000 0.850 602 D CB 0.583 41.395 40.800 0.020 0.000 1.169 602 D HN 0.378 nan 8.370 nan 0.000 0.489 603 K N 4.079 124.532 120.400 0.089 0.000 3.301 603 K HA 0.192 4.511 4.320 -0.001 0.000 0.170 603 K C -2.456 174.250 176.600 0.176 0.000 1.061 603 K CA -1.173 55.172 56.287 0.096 0.000 0.807 603 K CB 1.377 33.890 32.500 0.020 0.000 0.889 603 K HN 0.427 nan 8.250 nan 0.000 0.564 604 P HA 0.097 nan 4.420 nan 0.000 0.271 604 P C -0.323 177.025 177.300 0.080 0.000 1.216 604 P CA -0.227 62.932 63.100 0.098 0.000 0.771 604 P CB 1.313 33.061 31.700 0.081 0.000 0.864 605 V N 3.583 123.553 119.914 0.095 0.000 2.487 605 V HA 0.190 4.309 4.120 -0.001 0.000 0.298 605 V C 0.388 176.508 176.094 0.043 0.000 1.028 605 V CA -0.649 61.693 62.300 0.069 0.000 0.860 605 V CB 1.519 33.387 31.823 0.075 0.000 0.991 605 V HN 0.447 nan 8.190 nan 0.000 0.427 606 Q N 3.245 123.054 119.800 0.015 0.000 2.513 606 Q HA 0.206 4.545 4.340 -0.001 0.000 0.227 606 Q C 0.500 176.488 176.000 -0.019 0.000 1.257 606 Q CA 0.272 56.087 55.803 0.020 0.000 0.915 606 Q CB 0.680 29.428 28.738 0.017 0.000 1.507 606 Q HN 0.647 nan 8.270 nan 0.000 0.543 607 V N 3.742 123.656 119.914 -0.001 0.000 2.453 607 V HA -0.101 4.018 4.120 -0.001 0.000 0.247 607 V C 0.068 176.015 176.094 -0.245 0.000 1.048 607 V CA 1.286 63.502 62.300 -0.141 0.000 1.049 607 V CB -0.384 31.373 31.823 -0.110 0.000 0.672 607 V HN 0.608 nan 8.190 nan 0.000 0.457 608 Y N -0.483 119.886 120.300 0.115 0.000 2.524 608 Y HA 0.489 5.038 4.550 -0.001 0.000 0.344 608 Y C 0.749 176.702 175.900 0.090 0.000 1.012 608 Y CA -1.099 57.084 58.100 0.139 0.000 1.068 608 Y CB 1.282 39.801 38.460 0.098 0.000 1.249 608 Y HN -0.018 nan 8.280 nan 0.000 0.468 609 S N 1.193 117.034 115.700 0.235 0.000 2.560 609 S HA 0.051 4.520 4.470 -0.001 0.000 0.284 609 S C 0.909 175.599 174.600 0.150 0.000 1.327 609 S CA -0.708 57.587 58.200 0.158 0.000 1.055 609 S CB 0.814 64.093 63.200 0.132 0.000 0.868 609 S HN 0.781 nan 8.310 nan 0.000 0.506 610 K N 1.848 122.315 120.400 0.112 0.000 2.163 610 K HA -0.301 4.018 4.320 -0.001 0.000 0.210 610 K C 2.272 178.915 176.600 0.070 0.000 1.048 610 K CA 1.764 58.103 56.287 0.088 0.000 0.928 610 K CB -0.741 31.803 32.500 0.073 0.000 0.716 610 K HN 0.802 nan 8.250 nan 0.000 0.459 611 A N 0.715 123.582 122.820 0.079 0.000 1.897 611 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 611 A C 2.271 179.887 177.584 0.053 0.000 1.181 611 A CA 1.828 53.906 52.037 0.067 0.000 0.620 611 A CB -0.699 18.358 19.000 0.095 0.000 0.821 611 A HN 0.256 nan 8.150 nan 0.000 0.443 612 T N 0.398 115.003 114.554 0.085 0.000 2.701 612 T HA -0.004 4.345 4.350 -0.001 0.000 0.263 612 T C 2.289 176.973 174.700 -0.026 0.000 1.040 612 T CA 1.647 63.784 62.100 0.063 0.000 1.147 612 T CB -0.536 68.439 68.868 0.177 0.000 0.865 612 T HN 0.573 nan 8.240 nan 0.000 0.426 613 A N 1.910 124.726 122.820 -0.007 0.000 1.883 613 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 613 A C 2.591 180.121 177.584 -0.090 0.000 1.186 613 A CA 2.499 54.481 52.037 -0.092 0.000 0.624 613 A CB -1.333 17.668 19.000 0.002 0.000 0.822 613 A HN 0.643 nan 8.150 nan 0.000 0.444 614 T N -2.049 112.482 114.554 -0.038 0.000 3.023 614 T HA 0.111 4.460 4.350 -0.001 0.000 0.266 614 T C 1.763 176.400 174.700 -0.105 0.000 1.093 614 T CA 1.024 63.097 62.100 -0.045 0.000 1.129 614 T CB -0.417 68.443 68.868 -0.013 0.000 0.899 614 T HN 0.365 nan 8.240 nan 0.000 0.491 615 I N 0.467 120.975 120.570 -0.104 0.000 2.133 615 I HA -0.075 4.094 4.170 -0.001 0.000 0.238 615 I C 2.644 178.691 176.117 -0.116 0.000 1.074 615 I CA 1.296 62.523 61.300 -0.121 0.000 1.342 615 I CB -0.431 37.530 38.000 -0.065 0.000 1.053 615 I HN 0.188 nan 8.210 nan 0.000 0.404 616 M N 1.005 120.528 119.600 -0.127 0.000 2.146 616 M HA -0.317 4.162 4.480 -0.001 0.000 0.256 616 M C 2.131 178.326 176.300 -0.175 0.000 1.075 616 M CA 2.022 57.231 55.300 -0.152 0.000 1.082 616 M CB -0.541 31.930 32.600 -0.214 0.000 1.355 616 M HN 0.235 nan 8.290 nan 0.000 0.402 617 Q N -1.927 117.743 119.800 -0.217 0.000 2.311 617 Q HA 0.073 4.412 4.340 -0.001 0.000 0.203 617 Q C 2.040 177.893 176.000 -0.245 0.000 0.954 617 Q CA 1.130 56.728 55.803 -0.341 0.000 0.885 617 Q CB -0.483 27.908 28.738 -0.580 0.000 0.963 617 Q HN 0.691 nan 8.270 nan 0.000 0.471 618 G N 0.975 109.685 108.800 -0.150 0.000 2.430 618 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.216 618 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.216 618 G C 1.366 176.242 174.900 -0.041 0.000 1.146 618 G CA 0.246 45.297 45.100 -0.081 0.000 0.793 618 G HN 0.152 nan 8.290 nan 0.000 0.537 619 L N 0.080 121.273 121.223 -0.050 0.000 2.131 619 L HA 0.179 4.518 4.340 -0.001 0.000 0.206 619 L C 2.613 179.470 176.870 -0.021 0.000 1.087 619 L CA 0.364 55.189 54.840 -0.024 0.000 0.767 619 L CB -0.357 41.679 42.059 -0.039 0.000 0.917 619 L HN 0.075 nan 8.230 nan 0.000 0.441 620 L N -0.090 121.102 121.223 -0.051 0.000 2.275 620 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 620 L C 2.823 179.687 176.870 -0.009 0.000 1.119 620 L CA 0.889 55.713 54.840 -0.027 0.000 0.790 620 L CB -0.462 41.569 42.059 -0.047 0.000 0.919 620 L HN 0.337 nan 8.230 nan 0.000 0.443 621 R N 0.330 120.818 120.500 -0.021 0.000 2.073 621 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 621 R C 1.874 178.205 176.300 0.051 0.000 1.120 621 R CA 1.129 57.247 56.100 0.030 0.000 0.967 621 R CB 0.123 30.441 30.300 0.030 0.000 0.862 621 R HN 0.276 nan 8.270 nan 0.000 0.436 622 E N 0.370 120.593 120.200 0.038 0.000 2.347 622 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 622 E C 2.029 178.652 176.600 0.038 0.000 1.008 622 E CA 0.472 56.898 56.400 0.043 0.000 0.852 622 E CB -0.029 29.697 29.700 0.043 0.000 0.783 622 E HN 0.185 nan 8.360 nan 0.000 0.505 623 V N 1.499 121.435 119.914 0.035 0.000 2.295 623 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 623 V C 2.363 178.474 176.094 0.030 0.000 1.049 623 V CA 1.512 63.831 62.300 0.031 0.000 1.024 623 V CB -0.432 31.414 31.823 0.038 0.000 0.648 623 V HN 0.214 nan 8.190 nan 0.000 0.447 624 L N -0.923 120.330 121.223 0.049 0.000 2.072 624 L HA -0.078 4.262 4.340 -0.001 0.000 0.205 624 L C 2.613 179.514 176.870 0.051 0.000 1.079 624 L CA 1.276 56.155 54.840 0.064 0.000 0.752 624 L CB -0.928 41.204 42.059 0.122 0.000 0.906 624 L HN 0.231 nan 8.230 nan 0.000 0.436 625 S N 0.694 116.427 115.700 0.055 0.000 2.369 625 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 625 S C 2.193 176.804 174.600 0.019 0.000 1.043 625 S CA 2.072 60.294 58.200 0.036 0.000 1.074 625 S CB -0.487 62.740 63.200 0.044 0.000 0.962 625 S HN 0.645 nan 8.310 nan 0.000 0.433 626 S N 1.245 116.955 115.700 0.017 0.000 2.440 626 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 626 S C 0.836 175.425 174.600 -0.018 0.000 1.010 626 S CA 1.011 59.211 58.200 -0.001 0.000 0.972 626 S CB -0.648 62.545 63.200 -0.012 0.000 0.774 626 S HN 0.535 nan 8.310 nan 0.000 0.501 627 R N -0.600 119.894 120.500 -0.010 0.000 3.722 627 R HA -0.159 4.180 4.340 -0.001 0.000 0.284 627 R C 0.658 176.968 176.300 0.017 0.000 1.165 627 R CA 0.648 56.748 56.100 0.000 0.000 0.779 627 R CB -2.502 27.794 30.300 -0.008 0.000 1.179 627 R HN 0.447 nan 8.270 nan 0.000 0.491 628 V N -0.343 119.522 119.914 -0.081 0.000 2.407 628 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 628 V C 2.156 178.191 176.094 -0.098 0.000 1.041 628 V CA 2.329 64.498 62.300 -0.219 0.000 1.040 628 V CB 0.013 31.462 31.823 -0.623 0.000 0.671 628 V HN 0.667 nan 8.190 nan 0.000 0.455 629 T N -3.875 110.664 114.554 -0.026 0.000 3.132 629 T HA 0.300 4.649 4.350 -0.001 0.000 0.274 629 T C 0.302 175.114 174.700 0.187 0.000 1.011 629 T CA 0.447 62.595 62.100 0.080 0.000 0.899 629 T CB 0.415 69.288 68.868 0.009 0.000 1.089 629 T HN 0.419 nan 8.240 nan 0.000 0.543 630 T N 0.281 114.908 114.554 0.122 0.000 2.886 630 T HA 0.435 4.784 4.350 -0.001 0.000 0.330 630 T C 0.251 174.846 174.700 -0.174 0.000 1.488 630 T CA 0.165 62.236 62.100 -0.048 0.000 1.054 630 T CB 1.558 70.410 68.868 -0.028 0.000 1.348 630 T HN 0.134 nan 8.240 nan 0.000 0.489 631 T N 1.243 115.586 114.554 -0.352 0.000 3.186 631 T HA 0.198 4.547 4.350 -0.001 0.000 0.257 631 T C 1.530 176.111 174.700 -0.199 0.000 1.029 631 T CA 0.037 61.951 62.100 -0.310 0.000 0.916 631 T CB -0.703 67.897 68.868 -0.447 0.000 1.041 631 T HN 0.555 nan 8.240 nan 0.000 0.562 632 F N 2.881 122.668 119.950 -0.272 0.000 2.087 632 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 632 F C 2.028 177.640 175.800 -0.313 0.000 1.100 632 F CA 1.419 59.242 58.000 -0.294 0.000 1.226 632 F CB -0.074 38.748 39.000 -0.296 0.000 0.983 632 F HN 0.041 nan 8.300 nan 0.000 0.479 633 K N 0.178 120.358 120.400 -0.367 0.000 2.296 633 K HA -0.018 4.302 4.320 -0.001 0.000 0.200 633 K C 2.241 178.610 176.600 -0.384 0.000 1.048 633 K CA 0.999 57.011 56.287 -0.460 0.000 0.966 633 K CB -0.261 32.129 32.500 -0.185 0.000 0.754 633 K HN 0.293 nan 8.250 nan 0.000 0.466 634 S N 1.574 117.098 115.700 -0.293 0.000 2.355 634 S HA -0.076 4.393 4.470 -0.001 0.000 0.222 634 S C 1.632 176.050 174.600 -0.304 0.000 1.031 634 S CA 0.965 59.018 58.200 -0.245 0.000 0.993 634 S CB -0.125 62.963 63.200 -0.188 0.000 0.859 634 S HN 0.328 nan 8.310 nan 0.000 0.453 635 N N 1.602 120.078 118.700 -0.373 0.000 2.039 635 N HA -0.056 4.683 4.740 -0.001 0.000 0.193 635 N C 1.757 176.973 175.510 -0.491 0.000 1.044 635 N CA 0.910 53.727 53.050 -0.389 0.000 0.847 635 N CB -0.790 37.469 38.487 -0.380 0.000 1.030 635 N HN 0.211 nan 8.380 nan 0.000 0.422 636 L N 1.694 122.481 121.223 -0.726 0.000 2.081 636 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 636 L C 2.097 178.687 176.870 -0.467 0.000 1.080 636 L CA 1.657 56.066 54.840 -0.720 0.000 0.754 636 L CB -1.070 40.319 42.059 -1.118 0.000 0.893 636 L HN 0.130 nan 8.230 nan 0.000 0.433 637 T N -1.160 113.152 114.554 -0.402 0.000 2.635 637 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 637 T C 1.881 176.450 174.700 -0.218 0.000 1.040 637 T CA 1.898 63.843 62.100 -0.258 0.000 1.156 637 T CB -0.340 68.405 68.868 -0.205 0.000 0.863 637 T HN 0.410 nan 8.240 nan 0.000 0.430 638 S N 0.774 116.335 115.700 -0.231 0.000 2.515 638 S HA 0.159 4.628 4.470 -0.001 0.000 0.231 638 S C 1.730 176.211 174.600 -0.198 0.000 0.987 638 S CA 0.447 58.538 58.200 -0.182 0.000 0.936 638 S CB -0.208 62.893 63.200 -0.164 0.000 0.766 638 S HN 0.365 nan 8.310 nan 0.000 0.528 639 L N 0.449 121.510 121.223 -0.269 0.000 2.513 639 L HA 0.324 4.663 4.340 -0.001 0.000 0.222 639 L C 0.640 177.399 176.870 -0.185 0.000 1.096 639 L CA 0.258 54.943 54.840 -0.259 0.000 0.857 639 L CB -0.071 41.750 42.059 -0.395 0.000 1.026 639 L HN 0.207 nan 8.230 nan 0.000 0.469 640 N N -0.929 117.663 118.700 -0.179 0.000 3.547 640 N HA 0.076 4.815 4.740 -0.001 0.000 0.203 640 N C -2.490 172.952 175.510 -0.114 0.000 1.410 640 N CA -0.538 52.437 53.050 -0.124 0.000 0.811 640 N CB 1.261 39.678 38.487 -0.116 0.000 1.665 640 N HN -0.282 nan 8.380 nan 0.000 0.686 641 P HA -0.026 nan 4.420 nan 0.000 0.219 641 P C 1.061 178.336 177.300 -0.041 0.000 1.150 641 P CA 1.028 64.084 63.100 -0.075 0.000 0.814 641 P CB 0.338 32.003 31.700 -0.059 0.000 0.787 642 T N 0.313 114.853 114.554 -0.025 0.000 2.737 642 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 642 T C 1.614 176.329 174.700 0.026 0.000 1.038 642 T CA 1.073 63.174 62.100 0.001 0.000 1.144 642 T CB -0.921 67.951 68.868 0.007 0.000 0.866 642 T HN 0.013 nan 8.240 nan 0.000 0.434 643 L N 1.512 122.750 121.223 0.026 0.000 2.217 643 L HA 0.281 4.620 4.340 -0.001 0.000 0.211 643 L C 2.464 179.446 176.870 0.187 0.000 1.107 643 L CA 1.334 56.226 54.840 0.085 0.000 0.783 643 L CB -1.002 41.094 42.059 0.061 0.000 0.919 643 L HN 0.200 nan 8.230 nan 0.000 0.442 644 A N -0.428 122.408 122.820 0.027 0.000 2.076 644 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 644 A C 1.790 179.458 177.584 0.141 0.000 1.160 644 A CA 1.646 53.669 52.037 -0.024 0.000 0.653 644 A CB -0.685 18.212 19.000 -0.171 0.000 0.801 644 A HN 0.625 nan 8.150 nan 0.000 0.455 645 N N 0.012 118.778 118.700 0.110 0.000 2.336 645 N HA 0.220 4.960 4.740 -0.001 0.000 0.189 645 N C 0.661 176.220 175.510 0.081 0.000 1.113 645 N CA 0.702 53.809 53.050 0.095 0.000 0.858 645 N CB -0.175 38.337 38.487 0.041 0.000 0.970 645 N HN 0.490 nan 8.380 nan 0.000 0.471 646 A N 0.658 123.520 122.820 0.069 0.000 2.409 646 A HA 0.016 4.335 4.320 -0.001 0.000 0.246 646 A C 0.302 177.791 177.584 -0.159 0.000 1.099 646 A CA -0.098 51.853 52.037 -0.143 0.000 0.789 646 A CB 0.136 18.905 19.000 -0.386 0.000 1.053 646 A HN 0.060 nan 8.150 nan 0.000 0.503 647 D N 0.632 120.910 120.400 -0.202 0.000 2.470 647 D HA 0.249 4.888 4.640 -0.001 0.000 0.226 647 D C -0.911 175.404 176.300 0.024 0.000 1.196 647 D CA -0.056 53.934 54.000 -0.016 0.000 0.979 647 D CB -0.374 40.447 40.800 0.035 0.000 1.059 647 D HN 0.340 nan 8.370 nan 0.000 0.515 648 W N 4.518 125.909 121.300 0.152 0.000 2.218 648 W HA 0.302 4.961 4.660 -0.001 0.000 0.326 648 W C 0.799 177.390 176.519 0.121 0.000 1.276 648 W CA -0.700 56.734 57.345 0.150 0.000 1.210 648 W CB 0.645 30.178 29.460 0.122 0.000 1.143 648 W HN 0.185 nan 8.180 nan 0.000 0.563 649 I N 0.777 121.532 120.570 0.308 0.000 3.074 649 I HA 0.989 5.158 4.170 -0.001 0.000 0.310 649 I C -0.379 175.802 176.117 0.106 0.000 1.153 649 I CA -0.977 60.393 61.300 0.117 0.000 0.993 649 I CB 1.972 39.909 38.000 -0.105 0.000 1.237 649 I HN 0.570 nan 8.210 nan 0.000 0.443 650 G N 2.903 111.733 108.800 0.051 0.000 2.601 650 G HA2 0.424 4.383 3.960 -0.001 0.000 0.291 650 G HA3 0.424 4.383 3.960 -0.001 0.000 0.291 650 G C -2.209 172.702 174.900 0.019 0.000 1.456 650 G CA -0.682 44.416 45.100 -0.003 0.000 0.804 650 G HN 0.750 nan 8.290 nan 0.000 0.499 651 K N -0.162 120.224 120.400 -0.024 0.000 2.435 651 K HA 0.738 5.057 4.320 -0.001 0.000 0.251 651 K C -0.233 176.360 176.600 -0.012 0.000 0.954 651 K CA -0.504 55.799 56.287 0.026 0.000 0.820 651 K CB 2.271 34.850 32.500 0.132 0.000 1.292 651 K HN 0.805 nan 8.250 nan 0.000 0.436 652 T N -1.300 113.272 114.554 0.029 0.000 2.944 652 T HA 0.725 5.075 4.350 -0.001 0.000 0.284 652 T C 0.321 175.069 174.700 0.080 0.000 1.010 652 T CA -0.861 61.268 62.100 0.049 0.000 1.025 652 T CB 1.771 70.667 68.868 0.047 0.000 1.079 652 T HN 0.546 nan 8.240 nan 0.000 0.516 653 G N 0.041 108.921 108.800 0.134 0.000 2.524 653 G HA2 0.614 4.573 3.960 -0.001 0.000 0.310 653 G HA3 0.614 4.573 3.960 -0.001 0.000 0.310 653 G C -1.122 173.871 174.900 0.154 0.000 1.279 653 G CA -0.792 44.383 45.100 0.125 0.000 0.974 653 G HN 0.842 nan 8.290 nan 0.000 0.484 654 T N 0.554 115.164 114.554 0.094 0.000 2.886 654 T HA 0.651 5.000 4.350 -0.001 0.000 0.292 654 T C 0.283 175.023 174.700 0.067 0.000 1.012 654 T CA -0.513 61.627 62.100 0.067 0.000 0.982 654 T CB 1.665 70.527 68.868 -0.010 0.000 1.018 654 T HN 0.859 nan 8.240 nan 0.000 0.451 655 T N 0.732 115.335 114.554 0.081 0.000 2.928 655 T HA 0.428 4.777 4.350 -0.001 0.000 0.284 655 T C 0.391 175.109 174.700 0.030 0.000 1.008 655 T CA -0.911 61.232 62.100 0.072 0.000 1.057 655 T CB 0.609 69.545 68.868 0.113 0.000 1.018 655 T HN 0.461 nan 8.240 nan 0.000 0.493 656 N N 2.495 121.208 118.700 0.022 0.000 1.807 656 N HA -0.184 4.555 4.740 -0.001 0.000 0.325 656 N C 0.551 176.066 175.510 0.008 0.000 1.287 656 N CA 1.121 54.177 53.050 0.010 0.000 0.790 656 N CB -0.315 38.181 38.487 0.015 0.000 1.020 656 N HN 0.820 nan 8.380 nan 0.000 0.505 657 Q N 1.224 121.020 119.800 -0.007 0.000 2.493 657 Q HA -0.254 4.085 4.340 -0.001 0.000 0.260 657 Q C -0.681 175.315 176.000 -0.006 0.000 0.905 657 Q CA 0.930 56.731 55.803 -0.003 0.000 1.140 657 Q CB -1.215 27.530 28.738 0.012 0.000 1.435 657 Q HN 0.806 nan 8.270 nan 0.000 0.581 658 D N -1.266 119.122 120.400 -0.020 0.000 3.068 658 D HA -0.168 4.471 4.640 -0.001 0.000 0.218 658 D C 0.659 176.926 176.300 -0.055 0.000 1.145 658 D CA 1.557 55.532 54.000 -0.041 0.000 0.896 658 D CB -0.978 39.796 40.800 -0.043 0.000 1.105 658 D HN 0.652 nan 8.370 nan 0.000 0.423 659 E N -0.606 119.579 120.200 -0.025 0.000 2.250 659 E HA 0.059 4.408 4.350 -0.001 0.000 0.192 659 E C 0.367 176.931 176.600 -0.060 0.000 0.986 659 E CA 0.461 56.846 56.400 -0.024 0.000 0.849 659 E CB 0.331 30.054 29.700 0.038 0.000 0.797 659 E HN 0.335 nan 8.360 nan 0.000 0.482 660 N N 0.236 118.915 118.700 -0.034 0.000 2.264 660 N HA 0.284 5.023 4.740 -0.001 0.000 0.288 660 N C -1.034 174.419 175.510 -0.096 0.000 1.094 660 N CA -0.401 52.584 53.050 -0.108 0.000 0.817 660 N CB 1.911 40.529 38.487 0.219 0.000 1.604 660 N HN -0.115 nan 8.380 nan 0.000 0.473 661 M N 1.028 120.451 119.600 -0.295 0.000 2.530 661 M HA 0.472 4.951 4.480 -0.001 0.000 0.307 661 M C -1.372 174.836 176.300 -0.152 0.000 1.161 661 M CA -0.236 54.991 55.300 -0.121 0.000 0.903 661 M CB 1.749 34.227 32.600 -0.205 0.000 1.711 661 M HN 0.532 nan 8.290 nan 0.000 0.451 662 W N 2.686 123.949 121.300 -0.062 0.000 3.129 662 W HA 0.640 5.300 4.660 -0.001 0.000 0.333 662 W C -1.442 175.051 176.519 -0.043 0.000 1.141 662 W CA -0.530 56.813 57.345 -0.004 0.000 1.224 662 W CB 1.545 31.050 29.460 0.075 0.000 1.393 662 W HN 0.457 nan 8.180 nan 0.000 0.499 663 L N 5.294 126.640 121.223 0.205 0.000 2.372 663 L HA 0.599 4.938 4.340 -0.001 0.000 0.273 663 L C -1.154 175.695 176.870 -0.036 0.000 0.989 663 L CA -0.920 53.935 54.840 0.025 0.000 0.841 663 L CB 0.857 42.871 42.059 -0.076 0.000 1.225 663 L HN 0.231 nan 8.230 nan 0.000 0.414 664 M N 6.511 126.006 119.600 -0.175 0.000 2.180 664 M HA 0.489 4.968 4.480 -0.001 0.000 0.350 664 M C -0.902 175.252 176.300 -0.244 0.000 1.125 664 M CA -0.314 54.787 55.300 -0.331 0.000 1.031 664 M CB 1.171 33.191 32.600 -0.967 0.000 1.623 664 M HN 0.459 nan 8.290 nan 0.000 0.451 665 L N 1.480 122.641 121.223 -0.103 0.000 2.365 665 L HA 0.678 5.017 4.340 -0.001 0.000 0.273 665 L C -0.027 176.984 176.870 0.236 0.000 1.000 665 L CA -0.399 54.458 54.840 0.027 0.000 0.819 665 L CB 2.256 44.283 42.059 -0.054 0.000 1.284 665 L HN 0.678 nan 8.230 nan 0.000 0.418 666 S N 0.211 116.096 115.700 0.308 0.000 2.548 666 S HA 0.731 5.200 4.470 -0.001 0.000 0.286 666 S C -0.373 174.414 174.600 0.312 0.000 1.098 666 S CA -0.590 57.818 58.200 0.347 0.000 0.930 666 S CB 2.349 65.742 63.200 0.321 0.000 1.070 666 S HN 0.735 nan 8.310 nan 0.000 0.480 667 T N -0.382 114.277 114.554 0.174 0.000 2.940 667 T HA 0.570 4.919 4.350 -0.001 0.000 0.288 667 T C -2.128 172.570 174.700 -0.003 0.000 1.045 667 T CA -2.028 60.066 62.100 -0.010 0.000 1.018 667 T CB 1.259 69.908 68.868 -0.366 0.000 1.151 667 T HN 0.282 nan 8.240 nan 0.000 0.529 668 P HA -0.193 nan 4.420 nan 0.000 0.216 668 P C 1.437 178.657 177.300 -0.134 0.000 1.154 668 P CA 1.297 64.072 63.100 -0.541 0.000 0.865 668 P CB 0.085 31.303 31.700 -0.804 0.000 0.789 669 R N -0.764 119.672 120.500 -0.107 0.000 2.083 669 R HA 0.002 4.341 4.340 -0.001 0.000 0.237 669 R C 1.174 177.483 176.300 0.015 0.000 1.137 669 R CA 0.976 57.053 56.100 -0.038 0.000 0.951 669 R CB -0.469 29.803 30.300 -0.046 0.000 0.851 669 R HN 0.294 nan 8.270 nan 0.000 0.434 670 L N -0.452 120.821 121.223 0.082 0.000 2.371 670 L HA 0.402 4.741 4.340 -0.001 0.000 0.262 670 L C -0.583 176.439 176.870 0.252 0.000 1.006 670 L CA -0.768 54.137 54.840 0.108 0.000 0.818 670 L CB 2.467 44.488 42.059 -0.065 0.000 1.354 670 L HN -0.114 nan 8.230 nan 0.000 0.415 671 T N 2.250 116.930 114.554 0.210 0.000 2.887 671 T HA 0.695 5.044 4.350 -0.001 0.000 0.288 671 T C -1.228 173.616 174.700 0.241 0.000 1.021 671 T CA -0.450 61.803 62.100 0.256 0.000 1.000 671 T CB 2.304 71.298 68.868 0.210 0.000 1.034 671 T HN 0.340 nan 8.240 nan 0.000 0.467 672 L N 2.018 123.399 121.223 0.263 0.000 2.439 672 L HA 0.793 5.132 4.340 -0.001 0.000 0.270 672 L C -0.242 176.713 176.870 0.141 0.000 0.972 672 L CA -0.122 54.858 54.840 0.233 0.000 0.836 672 L CB 1.355 43.634 42.059 0.367 0.000 1.255 672 L HN 0.768 nan 8.230 nan 0.000 0.404 673 G N 2.340 111.216 108.800 0.127 0.000 2.371 673 G HA2 0.668 4.627 3.960 -0.001 0.000 0.326 673 G HA3 0.668 4.627 3.960 -0.001 0.000 0.326 673 G C -0.689 174.299 174.900 0.147 0.000 1.127 673 G CA -0.324 44.854 45.100 0.129 0.000 0.885 673 G HN 0.992 nan 8.290 nan 0.000 0.477 674 G N -0.244 108.654 108.800 0.163 0.000 2.687 674 G HA2 0.526 4.485 3.960 -0.001 0.000 0.301 674 G HA3 0.526 4.485 3.960 -0.001 0.000 0.301 674 G C -1.739 173.182 174.900 0.036 0.000 1.416 674 G CA -0.761 44.407 45.100 0.112 0.000 1.005 674 G HN 0.763 nan 8.290 nan 0.000 0.509 675 W N 4.362 125.433 121.300 -0.381 0.000 2.761 675 W HA 0.777 5.436 4.660 -0.002 0.000 0.340 675 W C -0.838 175.381 176.519 -0.500 0.000 1.072 675 W CA -1.333 55.532 57.345 -0.800 0.000 1.215 675 W CB 1.475 30.177 29.460 -1.264 0.000 1.420 675 W HN 0.615 nan 8.180 nan 0.000 0.519 676 I N 3.956 123.551 120.570 -1.625 0.000 2.533 676 I HA 1.023 5.193 4.170 -0.001 0.000 0.290 676 I C -0.100 174.643 176.117 -2.289 0.000 1.056 676 I CA -0.711 59.555 61.300 -1.723 0.000 1.057 676 I CB 1.732 39.210 38.000 -0.869 0.000 1.240 676 I HN 0.713 nan 8.210 nan 0.000 0.423 677 G N 3.771 111.186 108.800 -2.308 0.000 2.650 677 G HA2 0.519 4.478 3.960 -0.001 0.000 0.310 677 G HA3 0.519 4.478 3.960 -0.001 0.000 0.310 677 G C -1.914 172.603 174.900 -0.640 0.000 1.270 677 G CA -0.837 43.627 45.100 -1.060 0.000 0.810 677 G HN 0.784 nan 8.290 nan 0.000 0.493 678 H N -0.711 118.278 119.070 -0.134 0.000 2.616 678 H HA 0.397 4.953 4.556 -0.002 0.000 0.353 678 H C 0.114 175.540 175.328 0.162 0.000 1.170 678 H CA -0.601 55.433 56.048 -0.023 0.000 1.212 678 H CB 2.232 31.851 29.762 -0.239 0.000 1.653 678 H HN 0.394 nan 8.280 nan 0.000 0.537 679 D N -0.119 120.489 120.400 0.347 0.000 2.194 679 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 679 D C 1.246 177.666 176.300 0.201 0.000 0.964 679 D CA 0.863 55.021 54.000 0.263 0.000 0.846 679 D CB -0.060 40.868 40.800 0.213 0.000 0.962 679 D HN 0.649 nan 8.370 nan 0.000 0.490 680 D N 0.060 120.588 120.400 0.213 0.000 2.378 680 D HA -0.106 4.533 4.640 -0.001 0.000 0.227 680 D C -0.019 176.392 176.300 0.184 0.000 1.012 680 D CA 0.187 54.291 54.000 0.174 0.000 0.905 680 D CB -0.581 40.313 40.800 0.156 0.000 0.895 680 D HN 0.160 nan 8.370 nan 0.000 0.532 681 N N -1.463 117.359 118.700 0.203 0.000 2.936 681 N HA -0.254 4.485 4.740 -0.001 0.000 0.236 681 N C -0.189 175.423 175.510 0.170 0.000 0.930 681 N CA 1.230 54.380 53.050 0.166 0.000 0.966 681 N CB -1.978 36.586 38.487 0.127 0.000 1.090 681 N HN 0.799 nan 8.380 nan 0.000 0.592 682 H N -0.960 118.166 119.070 0.094 0.000 2.822 682 H HA 0.530 5.085 4.556 -0.002 0.000 0.373 682 H C 0.062 175.478 175.328 0.147 0.000 1.223 682 H CA 0.040 56.129 56.048 0.068 0.000 1.436 682 H CB 0.554 30.303 29.762 -0.021 0.000 1.439 682 H HN -0.004 nan 8.280 nan 0.000 0.618 683 S N 1.306 117.089 115.700 0.138 0.000 2.580 683 S HA 0.230 4.699 4.470 -0.001 0.000 0.274 683 S C 0.216 174.830 174.600 0.022 0.000 1.329 683 S CA -0.843 57.386 58.200 0.048 0.000 1.036 683 S CB 0.369 63.600 63.200 0.053 0.000 0.919 683 S HN 0.438 nan 8.310 nan 0.000 0.515 684 L N 1.511 122.699 121.223 -0.060 0.000 2.488 684 L HA 0.418 4.757 4.340 -0.001 0.000 0.249 684 L C 0.906 177.752 176.870 -0.041 0.000 1.151 684 L CA -0.816 53.973 54.840 -0.086 0.000 0.806 684 L CB 0.009 41.932 42.059 -0.226 0.000 1.261 684 L HN 0.664 nan 8.230 nan 0.000 0.484 685 S N -1.160 114.515 115.700 -0.042 0.000 2.593 685 S HA 0.083 4.552 4.470 -0.001 0.000 0.269 685 S C 0.690 175.265 174.600 -0.042 0.000 1.334 685 S CA -0.639 57.544 58.200 -0.028 0.000 1.015 685 S CB 0.949 64.138 63.200 -0.020 0.000 0.912 685 S HN 0.636 nan 8.310 nan 0.000 0.541 686 Q N 0.272 120.052 119.800 -0.035 0.000 2.062 686 Q HA -0.225 4.115 4.340 -0.001 0.000 0.209 686 Q C 1.129 177.111 176.000 -0.031 0.000 0.996 686 Q CA 1.797 57.573 55.803 -0.045 0.000 0.859 686 Q CB -0.237 28.472 28.738 -0.048 0.000 0.920 686 Q HN 0.672 nan 8.270 nan 0.000 0.415 687 Q N -1.059 118.741 119.800 0.001 0.000 2.253 687 Q HA 0.172 4.512 4.340 -0.001 0.000 0.210 687 Q C 0.917 176.944 176.000 0.044 0.000 0.907 687 Q CA 0.300 56.149 55.803 0.077 0.000 0.948 687 Q CB 0.240 29.046 28.738 0.114 0.000 1.033 687 Q HN 0.358 nan 8.270 nan 0.000 0.471 688 A N -0.733 122.073 122.820 -0.024 0.000 1.929 688 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 688 A C 2.000 179.532 177.584 -0.088 0.000 1.176 688 A CA 1.490 53.478 52.037 -0.080 0.000 0.628 688 A CB -0.495 18.422 19.000 -0.138 0.000 0.816 688 A HN 0.463 nan 8.150 nan 0.000 0.444 689 G N -1.842 106.927 108.800 -0.053 0.000 2.408 689 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.215 689 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.215 689 G C 1.532 176.439 174.900 0.012 0.000 1.156 689 G CA 1.146 46.223 45.100 -0.039 0.000 0.793 689 G HN 0.607 nan 8.290 nan 0.000 0.535 690 Y N 1.074 121.329 120.300 -0.075 0.000 2.231 690 Y HA 0.132 4.681 4.550 -0.001 0.000 0.294 690 Y C 2.842 178.710 175.900 -0.054 0.000 1.120 690 Y CA 1.819 59.881 58.100 -0.064 0.000 1.141 690 Y CB -0.153 38.265 38.460 -0.071 0.000 1.022 690 Y HN 0.204 nan 8.280 nan 0.000 0.523 691 S N -0.394 115.226 115.700 -0.133 0.000 2.431 691 S HA -0.009 4.460 4.470 -0.001 0.000 0.210 691 S C 1.616 176.135 174.600 -0.134 0.000 1.013 691 S CA 0.884 58.942 58.200 -0.236 0.000 0.920 691 S CB -0.781 62.356 63.200 -0.106 0.000 0.882 691 S HN 0.586 nan 8.310 nan 0.000 0.567 692 N N 2.344 120.993 118.700 -0.085 0.000 2.058 692 N HA -0.194 4.545 4.740 -0.001 0.000 0.200 692 N C 1.702 177.174 175.510 -0.064 0.000 1.033 692 N CA 2.070 55.068 53.050 -0.087 0.000 0.880 692 N CB -0.490 37.933 38.487 -0.106 0.000 1.069 692 N HN 0.446 nan 8.380 nan 0.000 0.461 693 N N 0.036 118.693 118.700 -0.072 0.000 2.166 693 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 693 N C 1.349 176.875 175.510 0.027 0.000 1.019 693 N CA 1.129 54.170 53.050 -0.016 0.000 0.856 693 N CB -0.248 38.190 38.487 -0.082 0.000 0.993 693 N HN 0.142 nan 8.380 nan 0.000 0.426 694 S N 0.386 116.066 115.700 -0.033 0.000 2.359 694 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 694 S C 1.690 176.302 174.600 0.019 0.000 1.035 694 S CA 1.366 59.560 58.200 -0.009 0.000 1.018 694 S CB -0.662 62.489 63.200 -0.081 0.000 0.876 694 S HN 0.545 nan 8.310 nan 0.000 0.448 695 N N 1.029 119.711 118.700 -0.029 0.000 2.025 695 N HA -0.203 4.537 4.740 -0.001 0.000 0.194 695 N C 1.625 177.194 175.510 0.098 0.000 1.044 695 N CA 1.935 54.981 53.050 -0.007 0.000 0.851 695 N CB -0.873 37.605 38.487 -0.015 0.000 1.036 695 N HN 0.425 nan 8.380 nan 0.000 0.422 696 Y N 0.675 120.959 120.300 -0.026 0.000 2.096 696 Y HA -0.260 4.289 4.550 -0.002 0.000 0.276 696 Y C 2.210 178.125 175.900 0.025 0.000 1.209 696 Y CA 2.259 60.335 58.100 -0.040 0.000 1.137 696 Y CB -0.504 37.895 38.460 -0.101 0.000 0.956 696 Y HN 0.222 nan 8.280 nan 0.000 0.506 697 M N -0.786 118.649 119.600 -0.275 0.000 2.419 697 M HA -0.025 4.454 4.480 -0.001 0.000 0.264 697 M C 2.354 178.559 176.300 -0.159 0.000 1.082 697 M CA 1.007 56.086 55.300 -0.368 0.000 1.119 697 M CB -0.211 32.283 32.600 -0.176 0.000 1.398 697 M HN 0.454 nan 8.290 nan 0.000 0.453 698 A N -0.255 122.522 122.820 -0.071 0.000 1.930 698 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 698 A C 1.777 179.179 177.584 -0.303 0.000 1.175 698 A CA 1.318 53.221 52.037 -0.223 0.000 0.627 698 A CB -0.992 17.741 19.000 -0.445 0.000 0.815 698 A HN 0.497 nan 8.150 nan 0.000 0.443 699 H N -1.376 117.476 119.070 -0.363 0.000 2.389 699 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 699 H C 2.115 177.256 175.328 -0.311 0.000 1.081 699 H CA 1.568 57.349 56.048 -0.446 0.000 1.345 699 H CB -0.111 29.201 29.762 -0.750 0.000 1.393 699 H HN 0.450 nan 8.280 nan 0.000 0.520 700 L N 0.907 122.005 121.223 -0.208 0.000 2.027 700 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 700 L C 2.395 179.295 176.870 0.051 0.000 1.074 700 L CA 1.092 55.855 54.840 -0.128 0.000 0.745 700 L CB -0.661 41.205 42.059 -0.322 0.000 0.898 700 L HN -0.069 nan 8.230 nan 0.000 0.433 701 V N 0.429 120.373 119.914 0.051 0.000 2.282 701 V HA -0.343 3.777 4.120 -0.001 0.000 0.249 701 V C 2.465 178.682 176.094 0.205 0.000 1.057 701 V CA 2.131 64.560 62.300 0.215 0.000 1.032 701 V CB -1.127 30.659 31.823 -0.062 0.000 0.645 701 V HN 0.633 nan 8.190 nan 0.000 0.447 702 N N 0.496 119.196 118.700 0.001 0.000 2.120 702 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 702 N C 1.747 177.310 175.510 0.088 0.000 1.024 702 N CA 1.702 54.754 53.050 0.003 0.000 0.852 702 N CB -0.375 38.024 38.487 -0.147 0.000 1.003 702 N HN 0.411 nan 8.380 nan 0.000 0.424 703 A N 0.319 123.186 122.820 0.079 0.000 1.908 703 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 703 A C 2.283 179.948 177.584 0.134 0.000 1.181 703 A CA 1.303 53.405 52.037 0.108 0.000 0.627 703 A CB -0.880 18.188 19.000 0.114 0.000 0.818 703 A HN 0.360 nan 8.150 nan 0.000 0.445 704 I N -0.594 120.091 120.570 0.192 0.000 2.069 704 I HA -0.351 3.818 4.170 -0.001 0.000 0.237 704 I C 2.743 178.961 176.117 0.169 0.000 1.053 704 I CA 2.016 63.414 61.300 0.164 0.000 1.311 704 I CB -0.393 37.723 38.000 0.193 0.000 1.030 704 I HN 0.395 nan 8.210 nan 0.000 0.398 705 Q N 0.044 120.072 119.800 0.380 0.000 2.142 705 Q HA -0.343 3.996 4.340 -0.001 0.000 0.213 705 Q C 2.300 178.392 176.000 0.154 0.000 1.004 705 Q CA 2.121 58.115 55.803 0.318 0.000 0.883 705 Q CB -0.272 28.705 28.738 0.397 0.000 0.939 705 Q HN 0.454 nan 8.270 nan 0.000 0.413 706 Q N -0.650 119.225 119.800 0.124 0.000 2.152 706 Q HA -0.097 4.242 4.340 -0.001 0.000 0.206 706 Q C 1.687 177.721 176.000 0.058 0.000 0.985 706 Q CA 1.862 57.712 55.803 0.079 0.000 0.863 706 Q CB -0.525 28.257 28.738 0.073 0.000 0.904 706 Q HN 0.458 nan 8.270 nan 0.000 0.422 707 A N -1.529 121.323 122.820 0.053 0.000 2.123 707 A HA 0.144 4.463 4.320 -0.001 0.000 0.214 707 A C 0.945 178.533 177.584 0.006 0.000 1.152 707 A CA 0.777 52.829 52.037 0.025 0.000 0.728 707 A CB 0.285 19.296 19.000 0.018 0.000 0.814 707 A HN 0.114 nan 8.150 nan 0.000 0.464 708 S N -0.666 115.040 115.700 0.010 0.000 2.488 708 S HA 0.426 4.895 4.470 -0.001 0.000 0.151 708 S C -2.598 172.009 174.600 0.012 0.000 1.401 708 S CA -0.791 57.401 58.200 -0.014 0.000 1.221 708 S CB 0.669 63.833 63.200 -0.059 0.000 1.407 708 S HN 0.054 nan 8.310 nan 0.000 0.406 709 P HA 0.029 nan 4.420 nan 0.000 0.226 709 P C 0.746 178.088 177.300 0.069 0.000 1.146 709 P CA 0.780 63.917 63.100 0.062 0.000 0.773 709 P CB 0.258 31.986 31.700 0.047 0.000 0.772 710 S N -1.841 113.879 115.700 0.033 0.000 2.559 710 S HA 0.140 4.609 4.470 -0.001 0.000 0.226 710 S C 1.374 175.984 174.600 0.016 0.000 1.000 710 S CA -0.325 57.893 58.200 0.029 0.000 0.948 710 S CB -0.357 62.846 63.200 0.004 0.000 0.870 710 S HN -0.008 nan 8.310 nan 0.000 0.497 711 I N 0.658 121.214 120.570 -0.024 0.000 2.676 711 I HA 0.070 4.239 4.170 -0.001 0.000 0.259 711 I C 1.095 177.127 176.117 -0.143 0.000 1.194 711 I CA 0.556 61.777 61.300 -0.132 0.000 1.473 711 I CB -0.658 37.196 38.000 -0.242 0.000 1.096 711 I HN 0.458 nan 8.210 nan 0.000 0.443 712 W N 1.246 122.520 121.300 -0.044 0.000 2.658 712 W HA 0.316 4.975 4.660 -0.002 0.000 0.263 712 W C 1.397 177.815 176.519 -0.169 0.000 1.274 712 W CA 0.858 58.141 57.345 -0.104 0.000 1.343 712 W CB -0.162 29.242 29.460 -0.094 0.000 1.106 712 W HN 0.268 nan 8.180 nan 0.000 0.615 713 G N 0.809 109.657 108.800 0.080 0.000 2.705 713 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.686 713 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.686 713 G C -0.115 174.752 174.900 -0.054 0.000 1.285 713 G CA -0.324 44.764 45.100 -0.020 0.000 0.800 713 G HN 0.126 nan 8.290 nan 0.000 0.611 714 N N 0.314 118.975 118.700 -0.064 0.000 2.187 714 N HA 0.136 4.875 4.740 -0.001 0.000 0.212 714 N C 0.656 176.105 175.510 -0.102 0.000 1.152 714 N CA 0.305 53.312 53.050 -0.072 0.000 0.872 714 N CB 0.556 39.021 38.487 -0.037 0.000 1.025 714 N HN 0.675 nan 8.380 nan 0.000 0.514 715 E N 0.653 120.771 120.200 -0.137 0.000 2.416 715 E HA 0.202 4.551 4.350 -0.001 0.000 0.254 715 E C 0.395 176.865 176.600 -0.217 0.000 1.241 715 E CA 0.286 56.589 56.400 -0.161 0.000 0.969 715 E CB 0.904 30.492 29.700 -0.187 0.000 0.999 715 E HN -0.012 nan 8.360 nan 0.000 0.481 716 R N 0.323 120.702 120.500 -0.202 0.000 2.795 716 R HA 0.412 4.751 4.340 -0.001 0.000 0.275 716 R C -0.866 175.330 176.300 -0.173 0.000 0.981 716 R CA -0.826 55.165 56.100 -0.181 0.000 0.917 716 R CB 0.902 31.172 30.300 -0.050 0.000 1.202 716 R HN 0.335 nan 8.270 nan 0.000 0.469 717 F N 0.619 120.552 119.950 -0.029 0.000 2.375 717 F HA 0.574 5.100 4.527 -0.002 0.000 0.333 717 F C 0.621 176.402 175.800 -0.030 0.000 1.104 717 F CA -0.020 57.965 58.000 -0.026 0.000 1.149 717 F CB 1.529 40.515 39.000 -0.024 0.000 1.190 717 F HN 0.548 nan 8.300 nan 0.000 0.533 718 A N 2.652 125.570 122.820 0.164 0.000 2.515 718 A HA 0.668 4.987 4.320 -0.001 0.000 0.298 718 A C -1.530 176.062 177.584 0.013 0.000 1.059 718 A CA -0.817 51.256 52.037 0.060 0.000 0.698 718 A CB 1.015 20.036 19.000 0.035 0.000 1.289 718 A HN 0.490 nan 8.150 nan 0.000 0.404 719 L N 1.808 122.998 121.223 -0.055 0.000 2.540 719 L HA 0.066 4.405 4.340 -0.001 0.000 0.276 719 L C 0.607 177.460 176.870 -0.028 0.000 1.212 719 L CA 0.575 55.356 54.840 -0.099 0.000 0.893 719 L CB -0.581 41.360 42.059 -0.197 0.000 1.138 719 L HN 0.817 nan 8.230 nan 0.000 0.491 720 D N 5.099 125.494 120.400 -0.008 0.000 2.449 720 D HA 0.008 4.647 4.640 -0.001 0.000 0.236 720 D C -1.385 174.931 176.300 0.026 0.000 1.149 720 D CA -0.646 53.367 54.000 0.021 0.000 0.878 720 D CB 0.879 41.702 40.800 0.037 0.000 1.198 720 D HN 0.362 nan 8.370 nan 0.000 0.446 721 P HA -0.125 nan 4.420 nan 0.000 0.219 721 P C 0.741 178.070 177.300 0.048 0.000 1.146 721 P CA 1.077 64.200 63.100 0.038 0.000 0.808 721 P CB 0.063 31.785 31.700 0.035 0.000 0.779 722 S N -2.156 113.576 115.700 0.052 0.000 2.607 722 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 722 S C 0.757 175.408 174.600 0.085 0.000 0.969 722 S CA -0.173 58.066 58.200 0.065 0.000 0.927 722 S CB -1.095 62.144 63.200 0.065 0.000 0.772 722 S HN -0.144 nan 8.310 nan 0.000 0.533 723 V N 2.193 122.156 119.914 0.083 0.000 2.686 723 V HA 0.236 4.355 4.120 -0.001 0.000 0.295 723 V C 0.199 176.388 176.094 0.159 0.000 1.055 723 V CA -0.419 61.952 62.300 0.119 0.000 1.050 723 V CB 1.400 33.263 31.823 0.067 0.000 0.984 723 V HN 0.327 nan 8.190 nan 0.000 0.482 724 V N 5.751 125.793 119.914 0.214 0.000 2.394 724 V HA 0.338 4.457 4.120 -0.001 0.000 0.282 724 V C 0.103 176.348 176.094 0.253 0.000 1.031 724 V CA -0.882 61.533 62.300 0.190 0.000 0.881 724 V CB 1.488 33.405 31.823 0.157 0.000 0.982 724 V HN 0.825 nan 8.190 nan 0.000 0.451 725 K N 3.412 123.927 120.400 0.193 0.000 2.264 725 K HA 0.535 4.854 4.320 -0.001 0.000 0.277 725 K C -0.350 176.298 176.600 0.081 0.000 1.067 725 K CA -0.137 56.265 56.287 0.192 0.000 0.900 725 K CB 1.197 33.803 32.500 0.176 0.000 1.124 725 K HN 0.596 nan 8.250 nan 0.000 0.469 726 S N 2.050 117.786 115.700 0.060 0.000 2.509 726 S HA 0.178 4.647 4.470 -0.001 0.000 0.297 726 S C -0.461 174.128 174.600 -0.018 0.000 1.118 726 S CA -0.848 57.325 58.200 -0.046 0.000 1.074 726 S CB 1.457 64.528 63.200 -0.215 0.000 1.038 726 S HN 0.459 nan 8.310 nan 0.000 0.498 727 E N 2.560 122.741 120.200 -0.031 0.000 2.167 727 E HA 0.470 4.820 4.350 -0.001 0.000 0.284 727 E C -0.547 176.039 176.600 -0.022 0.000 1.016 727 E CA -0.282 56.103 56.400 -0.024 0.000 0.817 727 E CB 1.178 30.866 29.700 -0.020 0.000 1.080 727 E HN 0.546 nan 8.360 nan 0.000 0.397 728 V N 1.190 121.095 119.914 -0.015 0.000 3.165 728 V HA 0.555 4.674 4.120 -0.001 0.000 0.309 728 V C -0.857 175.227 176.094 -0.017 0.000 1.267 728 V CA -1.109 61.188 62.300 -0.006 0.000 1.067 728 V CB 1.603 33.447 31.823 0.036 0.000 1.082 728 V HN 0.480 nan 8.190 nan 0.000 0.451 729 L N 1.431 122.638 121.223 -0.026 0.000 2.275 729 L HA 0.507 4.846 4.340 -0.001 0.000 0.288 729 L C 1.372 178.206 176.870 -0.060 0.000 1.046 729 L CA -0.556 54.253 54.840 -0.052 0.000 0.805 729 L CB 1.378 43.389 42.059 -0.080 0.000 1.193 729 L HN 0.778 nan 8.230 nan 0.000 0.426 730 K N 0.771 121.138 120.400 -0.056 0.000 2.281 730 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 730 K C 1.755 178.304 176.600 -0.084 0.000 1.046 730 K CA 1.550 57.804 56.287 -0.055 0.000 0.938 730 K CB -0.062 32.410 32.500 -0.047 0.000 0.737 730 K HN 0.757 nan 8.250 nan 0.000 0.458 731 S N -0.357 115.261 115.700 -0.135 0.000 2.501 731 S HA -0.054 4.415 4.470 -0.001 0.000 0.220 731 S C 1.851 176.266 174.600 -0.308 0.000 0.997 731 S CA 0.976 59.055 58.200 -0.203 0.000 0.919 731 S CB 0.090 63.136 63.200 -0.257 0.000 0.778 731 S HN 0.382 nan 8.310 nan 0.000 0.523 732 T N -3.505 110.863 114.554 -0.310 0.000 2.975 732 T HA 0.461 4.810 4.350 -0.001 0.000 0.261 732 T C 1.689 176.407 174.700 0.031 0.000 0.984 732 T CA 0.797 62.640 62.100 -0.428 0.000 0.911 732 T CB -0.237 68.244 68.868 -0.644 0.000 1.127 732 T HN 0.907 nan 8.240 nan 0.000 0.514 733 G N 1.538 110.351 108.800 0.021 0.000 2.230 733 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.270 733 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.270 733 G C -0.024 174.961 174.900 0.142 0.000 0.987 733 G CA 1.174 46.331 45.100 0.094 0.000 0.664 733 G HN 0.720 nan 8.290 nan 0.000 0.539 734 Q N -0.659 119.193 119.800 0.087 0.000 2.194 734 Q HA 0.581 4.920 4.340 -0.001 0.000 0.245 734 Q C 0.378 176.385 176.000 0.011 0.000 0.993 734 Q CA -0.940 54.904 55.803 0.069 0.000 0.930 734 Q CB 0.881 29.674 28.738 0.092 0.000 1.238 734 Q HN 0.068 nan 8.270 nan 0.000 0.486 735 K N 2.044 122.438 120.400 -0.011 0.000 2.382 735 K HA 0.209 4.528 4.320 -0.001 0.000 0.275 735 K C -2.262 174.331 176.600 -0.013 0.000 1.009 735 K CA -1.322 54.949 56.287 -0.026 0.000 0.970 735 K CB 0.132 32.605 32.500 -0.046 0.000 0.934 735 K HN 0.421 nan 8.250 nan 0.000 0.479 736 P HA 0.297 nan 4.420 nan 0.000 0.274 736 P C -0.014 177.286 177.300 -0.000 0.000 1.256 736 P CA -0.168 62.928 63.100 -0.006 0.000 0.795 736 P CB 0.885 32.579 31.700 -0.011 0.000 1.038 737 G N -0.627 108.178 108.800 0.008 0.000 2.356 737 G HA2 0.135 4.094 3.960 -0.001 0.000 0.288 737 G HA3 0.135 4.094 3.960 -0.001 0.000 0.288 737 G C -1.712 173.196 174.900 0.013 0.000 1.302 737 G CA -0.829 44.275 45.100 0.006 0.000 0.887 737 G HN 0.445 nan 8.290 nan 0.000 0.521 738 K N -0.436 119.965 120.400 0.000 0.000 2.172 738 K HA 0.682 5.001 4.320 -0.001 0.000 0.276 738 K C -0.146 176.439 176.600 -0.024 0.000 1.013 738 K CA -0.510 55.768 56.287 -0.015 0.000 0.913 738 K CB 1.810 34.295 32.500 -0.025 0.000 1.055 738 K HN 0.538 nan 8.250 nan 0.000 0.461 739 V N 0.425 120.299 119.914 -0.067 0.000 3.001 739 V HA 0.309 4.428 4.120 -0.001 0.000 0.314 739 V C -0.424 175.557 176.094 -0.189 0.000 1.099 739 V CA -1.149 61.080 62.300 -0.119 0.000 0.989 739 V CB 2.090 33.786 31.823 -0.212 0.000 1.040 739 V HN 0.734 nan 8.190 nan 0.000 0.434 740 S N 1.027 116.607 115.700 -0.200 0.000 3.940 740 S HA 0.199 4.668 4.470 -0.001 0.000 0.210 740 S C 0.054 174.439 174.600 -0.358 0.000 1.419 740 S CA -0.307 57.749 58.200 -0.242 0.000 0.912 740 S CB 0.419 63.491 63.200 -0.214 0.000 1.489 740 S HN 0.521 nan 8.310 nan 0.000 0.469 741 V N 3.861 123.553 119.914 -0.369 0.000 2.278 741 V HA -0.050 4.069 4.120 -0.001 0.000 0.235 741 V C 0.235 176.180 176.094 -0.248 0.000 1.281 741 V CA 0.062 62.148 62.300 -0.357 0.000 1.351 741 V CB -2.030 29.595 31.823 -0.329 0.000 1.411 741 V HN 0.954 nan 8.190 nan 0.000 0.491 742 E N 2.394 122.399 120.200 -0.325 0.000 2.452 742 E HA -0.160 4.189 4.350 -0.001 0.000 0.155 742 E C 0.716 177.216 176.600 -0.167 0.000 1.746 742 E CA 0.586 56.836 56.400 -0.250 0.000 0.636 742 E CB -1.751 27.840 29.700 -0.181 0.000 1.069 742 E HN 1.207 nan 8.360 nan 0.000 0.335 743 G N 1.727 110.428 108.800 -0.164 0.000 3.325 743 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.420 743 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.420 743 G C 0.138 174.976 174.900 -0.103 0.000 0.488 743 G CA 0.909 45.938 45.100 -0.119 0.000 1.199 743 G HN 0.987 nan 8.290 nan 0.000 0.558 744 K N 0.157 120.502 120.400 -0.093 0.000 2.735 744 K HA -0.067 4.252 4.320 -0.001 0.000 0.246 744 K C 0.348 176.891 176.600 -0.096 0.000 1.206 744 K CA 0.869 57.109 56.287 -0.079 0.000 0.654 744 K CB -1.217 31.241 32.500 -0.070 0.000 1.914 744 K HN 1.464 nan 8.250 nan 0.000 0.524 745 E N 0.273 120.416 120.200 -0.094 0.000 2.417 745 E HA 0.287 4.636 4.350 -0.001 0.000 0.261 745 E C -0.110 176.440 176.600 -0.083 0.000 1.000 745 E CA -0.481 55.857 56.400 -0.103 0.000 0.919 745 E CB 0.922 30.570 29.700 -0.086 0.000 0.955 745 E HN 0.123 nan 8.360 nan 0.000 0.455 746 V N 2.594 122.450 119.914 -0.096 0.000 2.732 746 V HA 0.285 4.404 4.120 -0.001 0.000 0.310 746 V C -0.089 175.981 176.094 -0.040 0.000 1.053 746 V CA -1.002 61.258 62.300 -0.066 0.000 0.957 746 V CB 1.620 33.395 31.823 -0.079 0.000 1.018 746 V HN 0.810 nan 8.190 nan 0.000 0.452 747 E N 2.044 122.234 120.200 -0.017 0.000 2.042 747 E HA 0.345 4.694 4.350 -0.001 0.000 0.260 747 E C -0.913 175.697 176.600 0.017 0.000 0.975 747 E CA -0.293 56.105 56.400 -0.003 0.000 0.799 747 E CB 0.702 30.398 29.700 -0.006 0.000 1.131 747 E HN 0.462 nan 8.360 nan 0.000 0.423 748 V N 5.478 125.413 119.914 0.035 0.000 2.397 748 V HA 0.198 4.318 4.120 -0.001 0.000 0.262 748 V C 0.631 176.739 176.094 0.024 0.000 1.047 748 V CA 0.104 62.439 62.300 0.058 0.000 1.003 748 V CB 0.018 31.915 31.823 0.124 0.000 1.037 748 V HN 0.756 nan 8.190 nan 0.000 0.480 749 T N 1.979 116.541 114.554 0.013 0.000 2.844 749 T HA 0.985 5.334 4.350 -0.001 0.000 0.274 749 T C 0.287 174.981 174.700 -0.010 0.000 0.991 749 T CA -0.257 61.843 62.100 -0.001 0.000 0.983 749 T CB 2.094 70.961 68.868 -0.002 0.000 1.310 749 T HN 1.194 nan 8.240 nan 0.000 0.596 750 G N 0.068 108.858 108.800 -0.016 0.000 2.356 750 G HA2 0.422 4.381 3.960 -0.001 0.000 0.288 750 G HA3 0.422 4.381 3.960 -0.001 0.000 0.288 750 G C -0.628 174.258 174.900 -0.023 0.000 1.302 750 G CA -0.395 44.692 45.100 -0.022 0.000 0.887 750 G HN 1.154 nan 8.290 nan 0.000 0.521 751 S N -1.038 114.647 115.700 -0.025 0.000 2.608 751 S HA 0.764 5.234 4.470 -0.001 0.000 0.261 751 S C 0.422 175.006 174.600 -0.027 0.000 1.314 751 S CA 0.641 58.828 58.200 -0.022 0.000 0.992 751 S CB 1.311 64.499 63.200 -0.019 0.000 0.935 751 S HN 1.786 nan 8.310 nan 0.000 0.564 752 T N -2.323 112.217 114.554 -0.023 0.000 2.901 752 T HA 0.742 5.091 4.350 -0.001 0.000 0.293 752 T C -0.889 173.796 174.700 -0.025 0.000 1.084 752 T CA -0.823 61.262 62.100 -0.025 0.000 1.008 752 T CB 1.431 70.286 68.868 -0.022 0.000 1.170 752 T HN 0.914 nan 8.240 nan 0.000 0.509 753 V N 0.706 120.602 119.914 -0.031 0.000 2.808 753 V HA 0.583 4.702 4.120 -0.001 0.000 0.308 753 V C -0.608 175.449 176.094 -0.062 0.000 1.099 753 V CA -0.473 61.801 62.300 -0.042 0.000 0.920 753 V CB 2.365 34.163 31.823 -0.042 0.000 1.014 753 V HN 1.179 nan 8.190 nan 0.000 0.425 754 T N 4.785 119.284 114.554 -0.093 0.000 2.814 754 T HA 0.410 4.759 4.350 -0.001 0.000 0.297 754 T C -0.090 174.414 174.700 -0.328 0.000 0.956 754 T CA 0.339 62.348 62.100 -0.152 0.000 1.123 754 T CB 0.888 69.675 68.868 -0.134 0.000 0.902 754 T HN 0.886 nan 8.240 nan 0.000 0.528 755 S N 3.027 118.570 115.700 -0.263 0.000 2.557 755 S HA 0.599 5.069 4.470 -0.001 0.000 0.291 755 S C -1.214 173.327 174.600 -0.098 0.000 1.116 755 S CA -0.876 57.157 58.200 -0.279 0.000 0.992 755 S CB 0.470 63.701 63.200 0.050 0.000 1.028 755 S HN 0.495 nan 8.310 nan 0.000 0.484 756 Y N 2.207 122.609 120.300 0.170 0.000 2.335 756 Y HA 0.722 5.271 4.550 -0.001 0.000 0.323 756 Y C -0.238 175.725 175.900 0.106 0.000 1.224 756 Y CA -0.709 57.521 58.100 0.216 0.000 1.241 756 Y CB 0.698 39.206 38.460 0.081 0.000 1.235 756 Y HN 0.648 nan 8.280 nan 0.000 0.492 757 W N -0.728 120.688 121.300 0.194 0.000 3.033 757 W HA 0.677 5.336 4.660 -0.001 0.000 0.336 757 W C -0.545 176.036 176.519 0.104 0.000 1.173 757 W CA -1.241 56.175 57.345 0.119 0.000 1.185 757 W CB 1.944 31.454 29.460 0.084 0.000 1.425 757 W HN 0.511 nan 8.180 nan 0.000 0.536 758 A N 2.439 125.435 122.820 0.294 0.000 2.793 758 A HA 0.287 4.607 4.320 -0.001 0.000 0.301 758 A C -0.130 177.585 177.584 0.218 0.000 1.172 758 A CA -0.337 51.825 52.037 0.209 0.000 0.973 758 A CB -1.134 17.952 19.000 0.144 0.000 1.164 758 A HN 0.474 nan 8.150 nan 0.000 0.542 759 N N -0.570 118.300 118.700 0.282 0.000 2.483 759 N HA 0.216 4.955 4.740 -0.001 0.000 0.285 759 N C 0.945 176.538 175.510 0.140 0.000 1.210 759 N CA -0.507 52.667 53.050 0.206 0.000 0.931 759 N CB 0.797 39.425 38.487 0.234 0.000 1.220 759 N HN 0.002 nan 8.380 nan 0.000 0.542 760 K N 0.474 120.928 120.400 0.090 0.000 2.020 760 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 760 K C 1.310 177.922 176.600 0.021 0.000 1.050 760 K CA 2.270 58.589 56.287 0.053 0.000 0.929 760 K CB -1.399 31.125 32.500 0.039 0.000 0.714 760 K HN 0.627 nan 8.250 nan 0.000 0.443 761 S N 0.358 116.051 115.700 -0.011 0.000 2.311 761 S HA 0.334 4.803 4.470 -0.001 0.000 0.209 761 S C 1.435 175.941 174.600 -0.156 0.000 1.029 761 S CA 0.400 58.554 58.200 -0.076 0.000 0.968 761 S CB -0.776 62.366 63.200 -0.096 0.000 0.946 761 S HN 0.898 nan 8.310 nan 0.000 0.450 762 G N 0.693 109.306 108.800 -0.312 0.000 2.302 762 G HA2 0.428 4.387 3.960 -0.001 0.000 0.264 762 G HA3 0.428 4.387 3.960 -0.001 0.000 0.264 762 G C -0.850 173.320 174.900 -1.216 0.000 1.335 762 G CA -0.544 44.187 45.100 -0.615 0.000 0.982 762 G HN 0.922 nan 8.290 nan 0.000 0.473 763 A N 1.456 123.379 122.820 -1.495 0.000 2.483 763 A HA 0.662 4.981 4.320 -0.001 0.000 0.238 763 A C -0.972 176.270 177.584 -0.569 0.000 1.070 763 A CA 0.146 51.409 52.037 -1.289 0.000 0.770 763 A CB -0.467 18.204 19.000 -0.549 0.000 1.008 763 A HN 0.733 nan 8.150 nan 0.000 0.497 764 P HA 0.316 nan 4.420 nan 0.000 0.274 764 P C -0.213 177.041 177.300 -0.077 0.000 1.260 764 P CA -0.009 63.011 63.100 -0.134 0.000 0.793 764 P CB 0.472 32.156 31.700 -0.026 0.000 1.048 765 A N 0.492 123.290 122.820 -0.038 0.000 2.354 765 A HA 0.311 4.630 4.320 -0.001 0.000 0.269 765 A C 0.337 177.946 177.584 0.042 0.000 1.109 765 A CA -0.209 51.825 52.037 -0.006 0.000 0.800 765 A CB -0.765 18.230 19.000 -0.007 0.000 1.045 765 A HN 0.502 nan 8.150 nan 0.000 0.489 766 T N 2.975 117.563 114.554 0.058 0.000 2.750 766 T HA 0.234 4.583 4.350 -0.001 0.000 0.277 766 T C 1.057 175.854 174.700 0.161 0.000 0.996 766 T CA 0.915 63.084 62.100 0.114 0.000 1.195 766 T CB -0.633 68.299 68.868 0.105 0.000 0.963 766 T HN 0.932 nan 8.240 nan 0.000 0.516 767 S N 3.411 119.232 115.700 0.202 0.000 2.690 767 S HA 0.375 4.844 4.470 -0.001 0.000 0.285 767 S C 0.979 175.814 174.600 0.392 0.000 1.135 767 S CA -0.982 57.351 58.200 0.221 0.000 1.020 767 S CB 0.485 63.773 63.200 0.146 0.000 1.159 767 S HN 0.666 nan 8.310 nan 0.000 0.534 768 Y N 1.121 121.524 120.300 0.171 0.000 2.109 768 Y HA 0.119 4.668 4.550 -0.001 0.000 0.285 768 Y C 1.712 177.770 175.900 0.265 0.000 1.131 768 Y CA 1.161 59.416 58.100 0.259 0.000 1.121 768 Y CB 0.001 38.435 38.460 -0.043 0.000 0.987 768 Y HN 0.465 nan 8.280 nan 0.000 0.495 769 R N 1.984 122.421 120.500 -0.106 0.000 4.154 769 R HA 0.011 4.350 4.340 -0.001 0.000 0.186 769 R C 0.593 176.817 176.300 -0.127 0.000 1.750 769 R CA 0.148 55.898 56.100 -0.583 0.000 1.431 769 R CB -0.893 29.178 30.300 -0.381 0.000 1.383 769 R HN 0.525 nan 8.270 nan 0.000 0.788 770 F N -0.965 118.984 119.950 -0.002 0.000 2.367 770 F HA 0.214 4.740 4.527 -0.001 0.000 0.298 770 F C 0.851 176.705 175.800 0.090 0.000 1.094 770 F CA -0.644 57.397 58.000 0.067 0.000 1.409 770 F CB 0.044 39.056 39.000 0.019 0.000 1.064 770 F HN -0.015 nan 8.300 nan 0.000 0.528 771 A N 1.872 124.405 122.820 -0.480 0.000 2.304 771 A HA 0.522 4.841 4.320 -0.001 0.000 0.301 771 A C 0.315 177.792 177.584 -0.179 0.000 1.132 771 A CA -0.828 50.984 52.037 -0.376 0.000 0.819 771 A CB 0.129 18.685 19.000 -0.740 0.000 1.094 771 A HN 0.240 nan 8.150 nan 0.000 0.492 772 I N 2.278 122.775 120.570 -0.122 0.000 2.792 772 I HA 0.281 4.450 4.170 -0.001 0.000 0.284 772 I C 1.109 177.035 176.117 -0.319 0.000 1.166 772 I CA 1.739 62.971 61.300 -0.114 0.000 1.375 772 I CB -2.082 35.925 38.000 0.011 0.000 1.421 772 I HN 1.068 nan 8.210 nan 0.000 0.544 773 G N 4.140 112.603 108.800 -0.561 0.000 2.549 773 G HA2 0.396 4.355 3.960 -0.001 0.000 0.404 773 G HA3 0.396 4.355 3.960 -0.001 0.000 0.404 773 G C -0.192 174.010 174.900 -1.163 0.000 1.292 773 G CA -0.077 44.156 45.100 -1.445 0.000 0.935 773 G HN 1.696 nan 8.290 nan 0.000 0.512 774 G N -2.004 106.030 108.800 -1.277 0.000 2.895 774 G HA2 0.489 4.449 3.960 -0.001 0.000 0.686 774 G HA3 0.489 4.449 3.960 -0.001 0.000 0.686 774 G C 0.159 174.810 174.900 -0.414 0.000 1.108 774 G CA 0.769 45.385 45.100 -0.807 0.000 0.761 774 G HN 2.635 nan 8.290 nan 0.000 0.611 775 S N 0.770 116.324 115.700 -0.244 0.000 2.616 775 S HA 0.587 5.056 4.470 -0.001 0.000 0.277 775 S C 1.157 175.757 174.600 -0.001 0.000 1.234 775 S CA 0.303 58.469 58.200 -0.056 0.000 1.028 775 S CB 1.704 64.891 63.200 -0.022 0.000 0.988 775 S HN 0.601 nan 8.310 nan 0.000 0.522 776 D N 2.043 122.493 120.400 0.084 0.000 2.133 776 D HA -0.203 4.436 4.640 -0.001 0.000 0.192 776 D C 2.239 178.589 176.300 0.083 0.000 1.001 776 D CA 1.878 55.963 54.000 0.141 0.000 0.844 776 D CB -0.948 39.920 40.800 0.113 0.000 0.944 776 D HN 0.727 nan 8.370 nan 0.000 0.447 777 A N 2.144 124.972 122.820 0.014 0.000 1.859 777 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 777 A C 1.902 179.410 177.584 -0.126 0.000 1.209 777 A CA 2.435 54.456 52.037 -0.027 0.000 0.639 777 A CB -0.754 18.229 19.000 -0.028 0.000 0.835 777 A HN 0.082 nan 8.150 nan 0.000 0.450 778 D N -1.415 118.786 120.400 -0.331 0.000 2.154 778 D HA -0.211 4.429 4.640 -0.001 0.000 0.190 778 D C 1.701 177.672 176.300 -0.548 0.000 1.003 778 D CA 1.855 55.364 54.000 -0.818 0.000 0.849 778 D CB -0.604 39.529 40.800 -1.112 0.000 0.942 778 D HN 0.591 nan 8.370 nan 0.000 0.446 779 Y N 0.831 120.948 120.300 -0.305 0.000 2.497 779 Y HA -0.133 4.416 4.550 -0.001 0.000 0.292 779 Y C 2.545 178.474 175.900 0.049 0.000 1.137 779 Y CA 1.075 59.053 58.100 -0.203 0.000 1.285 779 Y CB -0.175 38.180 38.460 -0.175 0.000 0.991 779 Y HN 0.122 nan 8.280 nan 0.000 0.556 780 Q N -0.147 119.793 119.800 0.233 0.000 2.061 780 Q HA -0.153 4.186 4.340 -0.001 0.000 0.195 780 Q C 2.213 178.343 176.000 0.217 0.000 0.967 780 Q CA 1.355 57.338 55.803 0.300 0.000 0.829 780 Q CB -0.530 28.335 28.738 0.211 0.000 0.900 780 Q HN 0.211 nan 8.270 nan 0.000 0.450 781 N N 0.713 119.472 118.700 0.099 0.000 2.091 781 N HA -0.240 4.499 4.740 -0.001 0.000 0.193 781 N C 1.621 177.202 175.510 0.118 0.000 1.021 781 N CA 2.086 55.192 53.050 0.092 0.000 0.862 781 N CB -0.363 38.158 38.487 0.056 0.000 1.018 781 N HN 0.458 nan 8.380 nan 0.000 0.429 782 A N -0.573 122.294 122.820 0.079 0.000 1.929 782 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 782 A C 2.213 179.834 177.584 0.061 0.000 1.176 782 A CA 0.883 52.960 52.037 0.067 0.000 0.628 782 A CB -1.182 17.825 19.000 0.011 0.000 0.816 782 A HN 0.527 nan 8.150 nan 0.000 0.444 783 W N 0.701 122.077 121.300 0.127 0.000 2.388 783 W HA -0.178 4.482 4.660 -0.001 0.000 0.294 783 W C 2.982 179.545 176.519 0.074 0.000 1.212 783 W CA 1.672 59.077 57.345 0.100 0.000 1.271 783 W CB -0.121 29.419 29.460 0.132 0.000 1.126 783 W HN 0.466 nan 8.180 nan 0.000 0.535 784 S N -0.336 115.560 115.700 0.327 0.000 2.378 784 S HA -0.350 4.119 4.470 -0.001 0.000 0.229 784 S C 2.006 176.701 174.600 0.158 0.000 1.052 784 S CA 2.329 60.649 58.200 0.200 0.000 1.084 784 S CB -1.118 62.165 63.200 0.139 0.000 0.950 784 S HN 0.198 nan 8.310 nan 0.000 0.440 785 S N 0.243 116.020 115.700 0.129 0.000 2.436 785 S HA 0.150 4.619 4.470 -0.001 0.000 0.228 785 S C 1.814 176.449 174.600 0.057 0.000 1.014 785 S CA 0.649 58.893 58.200 0.073 0.000 0.950 785 S CB -0.635 62.593 63.200 0.047 0.000 0.784 785 S HN 0.627 nan 8.310 nan 0.000 0.504 786 I N 1.052 121.664 120.570 0.069 0.000 2.163 786 I HA -0.121 4.048 4.170 -0.001 0.000 0.240 786 I C 2.349 178.532 176.117 0.110 0.000 1.081 786 I CA 0.961 62.290 61.300 0.047 0.000 1.353 786 I CB -0.590 37.390 38.000 -0.034 0.000 1.054 786 I HN 0.139 nan 8.210 nan 0.000 0.407 787 V N 1.337 121.367 119.914 0.193 0.000 2.357 787 V HA -0.293 3.826 4.120 -0.001 0.000 0.257 787 V C 1.643 177.784 176.094 0.077 0.000 1.082 787 V CA 1.832 64.214 62.300 0.136 0.000 1.078 787 V CB -1.507 30.402 31.823 0.143 0.000 0.663 787 V HN 0.618 nan 8.190 nan 0.000 0.455 788 G N -0.067 108.772 108.800 0.065 0.000 2.687 788 G HA2 0.357 4.316 3.960 -0.001 0.000 0.288 788 G HA3 0.357 4.316 3.960 -0.001 0.000 0.288 788 G C -0.053 174.866 174.900 0.030 0.000 0.713 788 G CA 0.885 46.009 45.100 0.040 0.000 2.023 788 G HN 0.456 nan 8.290 nan 0.000 0.529 789 S N 0.000 115.718 115.700 0.029 0.000 2.498 789 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 789 S CA 0.000 58.212 58.200 0.019 0.000 1.107 789 S CB 0.000 63.208 63.200 0.014 0.000 0.593 789 S HN 0.000 nan 8.310 nan 0.000 0.517