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 2je5_1_B DATA FIRST_RESID 106 DATA SEQUENCE SEITYSDGTV XXXXXXXXXX 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 AQRDNVSAKE LKNEATQKFY RDLAAKEIEN 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 IVG 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 0.000 174.628 174.600 0.047 0.000 1.055 106 S CA 0.000 58.237 58.200 0.061 0.000 1.107 106 S CB 0.000 63.266 63.200 0.110 0.000 0.593 107 E N 3.796 124.021 120.200 0.041 0.000 2.241 107 E HA 0.561 4.910 4.350 -0.001 0.000 0.263 107 E C -0.936 175.661 176.600 -0.005 0.000 0.882 107 E CA -0.874 55.537 56.400 0.018 0.000 0.769 107 E CB 1.449 31.159 29.700 0.016 0.000 1.185 107 E HN 0.463 nan 8.360 nan 0.000 0.415 108 I N 3.338 123.886 120.570 -0.036 0.000 2.379 108 I HA 0.098 4.268 4.170 -0.001 0.000 0.290 108 I C 0.247 176.309 176.117 -0.092 0.000 1.063 108 I CA 0.063 61.312 61.300 -0.085 0.000 1.351 108 I CB 0.691 38.600 38.000 -0.151 0.000 1.410 108 I HN 0.608 nan 8.210 nan 0.000 0.505 109 T N 3.294 117.809 114.554 -0.065 0.000 2.797 109 T HA 0.456 4.806 4.350 -0.001 0.000 0.279 109 T C 0.093 174.784 174.700 -0.015 0.000 0.991 109 T CA -0.582 61.500 62.100 -0.030 0.000 0.979 109 T CB 0.870 69.758 68.868 0.034 0.000 0.943 109 T HN 0.238 nan 8.240 nan 0.000 0.444 110 Y N 1.882 122.176 120.300 -0.011 0.000 2.156 110 Y HA 0.081 4.630 4.550 -0.001 0.000 0.403 110 Y C 2.596 178.486 175.900 -0.016 0.000 1.239 110 Y CA 0.964 59.053 58.100 -0.017 0.000 1.824 110 Y CB -0.115 38.340 38.460 -0.009 0.000 1.526 110 Y HN 0.840 nan 8.280 nan 0.000 0.750 111 S N -0.186 115.629 115.700 0.191 0.000 2.355 111 S HA -0.190 4.279 4.470 -0.001 0.000 0.222 111 S C 1.756 176.390 174.600 0.057 0.000 1.031 111 S CA 1.576 59.823 58.200 0.078 0.000 0.993 111 S CB -0.705 62.518 63.200 0.038 0.000 0.859 111 S HN 0.820 nan 8.310 nan 0.000 0.453 112 D N -0.381 120.050 120.400 0.051 0.000 2.077 112 D HA 0.089 4.728 4.640 -0.001 0.000 0.196 112 D C 1.591 177.918 176.300 0.045 0.000 0.986 112 D CA 1.957 55.972 54.000 0.026 0.000 0.829 112 D CB -0.898 39.894 40.800 -0.013 0.000 0.983 112 D HN 0.580 nan 8.370 nan 0.000 0.453 113 G N -0.921 107.926 108.800 0.080 0.000 3.989 113 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.183 113 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.183 113 G C 0.000 174.959 174.900 0.099 0.000 0.892 113 G CA 0.263 45.405 45.100 0.070 0.000 0.914 113 G HN 0.387 nan 8.290 nan 0.000 0.347 114 T N 3.037 117.688 114.554 0.161 0.000 2.792 114 T HA 0.435 4.785 4.350 -0.001 0.000 0.286 114 T C 1.228 176.002 174.700 0.122 0.000 0.970 114 T CA -0.028 62.173 62.100 0.168 0.000 1.187 114 T CB 1.842 70.844 68.868 0.223 0.000 0.915 114 T HN 0.473 nan 8.240 nan 0.000 0.529 338 Y N 1.326 121.571 120.300 -0.091 0.000 2.403 338 Y HA -0.018 4.531 4.550 -0.001 0.000 0.291 338 Y C 2.146 178.266 175.900 0.367 0.000 1.143 338 Y CA 0.814 59.074 58.100 0.266 0.000 1.257 338 Y CB -0.039 38.772 38.460 0.583 0.000 0.984 338 Y HN 0.119 nan 8.280 nan 0.000 0.550 339 L N -0.820 120.650 121.223 0.413 0.000 2.023 339 L HA -0.193 4.146 4.340 -0.001 0.000 0.205 339 L C 2.247 179.186 176.870 0.115 0.000 1.073 339 L CA 1.683 56.682 54.840 0.265 0.000 0.745 339 L CB -1.352 40.718 42.059 0.018 0.000 0.900 339 L HN 0.307 nan 8.230 nan 0.000 0.435 340 Y N -0.249 119.979 120.300 -0.121 0.000 2.081 340 Y HA -0.344 4.205 4.550 -0.001 0.000 0.280 340 Y C 2.216 177.883 175.900 -0.388 0.000 1.163 340 Y CA 2.333 60.239 58.100 -0.324 0.000 1.135 340 Y CB -0.707 37.472 38.460 -0.467 0.000 0.970 340 Y HN 0.230 nan 8.280 nan 0.000 0.498 341 F N -0.467 119.514 119.950 0.052 0.000 2.234 341 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 341 F C 2.456 178.170 175.800 -0.144 0.000 1.087 341 F CA 1.799 59.773 58.000 -0.043 0.000 1.340 341 F CB -0.975 38.087 39.000 0.103 0.000 1.031 341 F HN -0.013 nan 8.300 nan 0.000 0.500 342 T N -1.303 113.251 114.554 0.000 0.000 2.851 342 T HA -0.121 4.228 4.350 -0.001 0.000 0.262 342 T C 2.058 176.584 174.700 -0.290 0.000 1.043 342 T CA 1.783 63.762 62.100 -0.202 0.000 1.140 342 T CB -0.476 68.168 68.868 -0.374 0.000 0.872 342 T HN 0.198 nan 8.240 nan 0.000 0.446 343 T N 2.700 117.102 114.554 -0.253 0.000 2.595 343 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 343 T C 1.900 176.415 174.700 -0.309 0.000 1.058 343 T CA 1.027 62.967 62.100 -0.267 0.000 1.166 343 T CB -0.608 68.106 68.868 -0.257 0.000 0.863 343 T HN 0.047 nan 8.240 nan 0.000 0.415 344 L N 1.406 122.361 121.223 -0.448 0.000 1.997 344 L HA -0.155 4.184 4.340 -0.001 0.000 0.216 344 L C 2.690 179.397 176.870 -0.271 0.000 1.074 344 L CA 2.250 56.825 54.840 -0.442 0.000 0.763 344 L CB -1.242 40.455 42.059 -0.605 0.000 0.890 344 L HN 0.298 nan 8.230 nan 0.000 0.434 345 A N -1.479 121.213 122.820 -0.215 0.000 1.908 345 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 345 A C 2.206 179.689 177.584 -0.169 0.000 1.181 345 A CA 1.862 53.810 52.037 -0.148 0.000 0.627 345 A CB -0.509 18.430 19.000 -0.102 0.000 0.818 345 A HN 0.532 nan 8.150 nan 0.000 0.445 346 E N -0.437 119.644 120.200 -0.199 0.000 2.112 346 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 346 E C 2.411 178.890 176.600 -0.200 0.000 0.979 346 E CA 1.024 57.309 56.400 -0.191 0.000 0.814 346 E CB -0.567 29.019 29.700 -0.190 0.000 0.762 346 E HN 0.528 nan 8.360 nan 0.000 0.460 347 A N 1.360 124.061 122.820 -0.199 0.000 1.883 347 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 347 A C 2.158 179.633 177.584 -0.181 0.000 1.186 347 A CA 1.886 53.807 52.037 -0.193 0.000 0.624 347 A CB -0.680 18.207 19.000 -0.188 0.000 0.822 347 A HN 0.238 nan 8.150 nan 0.000 0.444 348 Q N -1.235 118.469 119.800 -0.160 0.000 2.096 348 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 348 Q C 2.115 178.067 176.000 -0.080 0.000 0.982 348 Q CA 1.793 57.528 55.803 -0.114 0.000 0.850 348 Q CB -0.171 28.506 28.738 -0.102 0.000 0.901 348 Q HN 0.765 nan 8.270 nan 0.000 0.422 349 E N 0.270 120.397 120.200 -0.122 0.000 2.118 349 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 349 E C 1.809 178.362 176.600 -0.079 0.000 0.992 349 E CA 1.149 57.480 56.400 -0.115 0.000 0.804 349 E CB 0.198 29.805 29.700 -0.154 0.000 0.741 349 E HN 0.108 nan 8.360 nan 0.000 0.458 350 R N -0.513 119.877 120.500 -0.184 0.000 2.075 350 R HA 0.010 4.349 4.340 -0.001 0.000 0.226 350 R C 2.187 178.452 176.300 -0.059 0.000 1.114 350 R CA 0.834 56.776 56.100 -0.262 0.000 0.972 350 R CB -0.693 29.224 30.300 -0.638 0.000 0.869 350 R HN 0.320 nan 8.270 nan 0.000 0.437 351 M N 0.222 119.790 119.600 -0.053 0.000 2.082 351 M HA -0.226 4.253 4.480 -0.001 0.000 0.258 351 M C 2.053 178.422 176.300 0.115 0.000 1.069 351 M CA 1.549 56.853 55.300 0.007 0.000 1.102 351 M CB -1.023 31.533 32.600 -0.074 0.000 1.336 351 M HN 0.088 nan 8.290 nan 0.000 0.404 352 Y N 1.554 121.839 120.300 -0.026 0.000 2.069 352 Y HA -0.317 4.232 4.550 -0.001 0.000 0.278 352 Y C 1.939 177.832 175.900 -0.011 0.000 1.175 352 Y CA 2.451 60.550 58.100 -0.002 0.000 1.134 352 Y CB -0.595 37.851 38.460 -0.023 0.000 0.965 352 Y HN 0.355 nan 8.280 nan 0.000 0.498 353 D N -0.994 119.521 120.400 0.192 0.000 2.117 353 D HA -0.261 4.378 4.640 -0.001 0.000 0.197 353 D C 2.015 178.336 176.300 0.034 0.000 0.987 353 D CA 1.868 55.911 54.000 0.070 0.000 0.829 353 D CB -0.957 39.912 40.800 0.115 0.000 0.961 353 D HN 0.616 nan 8.370 nan 0.000 0.460 354 Y N 1.310 121.590 120.300 -0.033 0.000 2.181 354 Y HA -0.153 4.396 4.550 -0.001 0.000 0.288 354 Y C 2.221 178.094 175.900 -0.044 0.000 1.146 354 Y CA 1.167 59.258 58.100 -0.014 0.000 1.164 354 Y CB -0.176 38.291 38.460 0.012 0.000 0.982 354 Y HN -0.115 nan 8.280 nan 0.000 0.515 355 L N -0.047 121.038 121.223 -0.230 0.000 2.044 355 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 355 L C 2.906 179.592 176.870 -0.308 0.000 1.075 355 L CA 1.016 55.701 54.840 -0.258 0.000 0.747 355 L CB -1.036 41.030 42.059 0.013 0.000 0.903 355 L HN 0.331 nan 8.230 nan 0.000 0.435 356 A N -0.767 121.745 122.820 -0.514 0.000 1.958 356 A HA -0.296 4.023 4.320 -0.001 0.000 0.221 356 A C 2.286 179.635 177.584 -0.391 0.000 1.178 356 A CA 2.089 53.708 52.037 -0.695 0.000 0.642 356 A CB -0.503 18.067 19.000 -0.716 0.000 0.816 356 A HN 0.505 nan 8.150 nan 0.000 0.453 357 Q N -1.050 118.576 119.800 -0.289 0.000 2.259 357 Q HA -0.046 4.293 4.340 -0.001 0.000 0.201 357 Q C 2.349 178.238 176.000 -0.186 0.000 0.938 357 Q CA 0.682 56.374 55.803 -0.185 0.000 0.872 357 Q CB -0.169 28.512 28.738 -0.096 0.000 0.971 357 Q HN 0.712 nan 8.270 nan 0.000 0.494 358 R N 0.606 120.926 120.500 -0.301 0.000 2.117 358 R HA -0.170 4.169 4.340 -0.001 0.000 0.243 358 R C 0.600 176.807 176.300 -0.156 0.000 1.143 358 R CA 1.914 57.844 56.100 -0.282 0.000 0.968 358 R CB 0.044 30.023 30.300 -0.535 0.000 0.863 358 R HN 0.193 nan 8.270 nan 0.000 0.444 359 D N 0.118 120.431 120.400 -0.144 0.000 2.355 359 D HA -0.008 4.632 4.640 -0.001 0.000 0.218 359 D C -0.031 176.236 176.300 -0.055 0.000 1.004 359 D CA 0.344 54.315 54.000 -0.049 0.000 0.880 359 D CB 0.044 40.888 40.800 0.074 0.000 0.911 359 D HN 0.260 nan 8.370 nan 0.000 0.528 360 N N -0.430 118.217 118.700 -0.088 0.000 2.815 360 N HA -0.145 4.595 4.740 -0.001 0.000 0.249 360 N C -0.736 174.732 175.510 -0.069 0.000 1.114 360 N CA 0.177 53.188 53.050 -0.065 0.000 0.717 360 N CB -1.544 36.921 38.487 -0.037 0.000 1.074 360 N HN 0.063 nan 8.380 nan 0.000 0.555 361 V N 1.749 121.591 119.914 -0.120 0.000 2.439 361 V HA 0.158 4.278 4.120 -0.001 0.000 0.271 361 V C 1.160 177.186 176.094 -0.114 0.000 1.040 361 V CA -0.306 61.913 62.300 -0.134 0.000 1.002 361 V CB 1.209 32.866 31.823 -0.277 0.000 1.000 361 V HN 0.414 nan 8.190 nan 0.000 0.477 362 S N 4.684 120.344 115.700 -0.067 0.000 2.565 362 S HA 0.443 4.912 4.470 -0.001 0.000 0.276 362 S C 1.509 176.086 174.600 -0.038 0.000 1.326 362 S CA -0.074 58.099 58.200 -0.046 0.000 1.045 362 S CB 1.565 64.748 63.200 -0.027 0.000 0.918 362 S HN 1.118 nan 8.310 nan 0.000 0.505 363 A N 3.543 126.346 122.820 -0.028 0.000 1.969 363 A HA -0.305 4.014 4.320 -0.001 0.000 0.223 363 A C 2.134 179.715 177.584 -0.005 0.000 1.218 363 A CA 2.546 54.575 52.037 -0.013 0.000 0.667 363 A CB -1.307 17.690 19.000 -0.005 0.000 0.826 363 A HN 1.025 nan 8.150 nan 0.000 0.472 364 K N -0.314 120.083 120.400 -0.005 0.000 2.000 364 K HA -0.257 4.062 4.320 -0.001 0.000 0.218 364 K C 1.869 178.472 176.600 0.005 0.000 1.053 364 K CA 2.240 58.528 56.287 0.001 0.000 0.946 364 K CB -0.299 32.200 32.500 -0.001 0.000 0.723 364 K HN 0.612 nan 8.250 nan 0.000 0.446 365 E N 0.255 120.455 120.200 -0.000 0.000 2.204 365 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 365 E C 1.697 178.311 176.600 0.023 0.000 0.990 365 E CA 0.755 57.162 56.400 0.012 0.000 0.821 365 E CB -0.085 29.622 29.700 0.010 0.000 0.750 365 E HN 0.182 nan 8.360 nan 0.000 0.477 366 L N 0.809 122.034 121.223 0.003 0.000 2.465 366 L HA 0.010 4.349 4.340 -0.001 0.000 0.224 366 L C 1.536 178.440 176.870 0.056 0.000 1.145 366 L CA 1.462 56.313 54.840 0.018 0.000 0.834 366 L CB -0.129 41.914 42.059 -0.026 0.000 0.944 366 L HN -0.128 nan 8.230 nan 0.000 0.451 367 K N -0.382 120.042 120.400 0.041 0.000 2.459 367 K HA -0.008 4.311 4.320 -0.001 0.000 0.193 367 K C 0.762 177.392 176.600 0.050 0.000 1.030 367 K CA -0.113 56.200 56.287 0.044 0.000 1.026 367 K CB -0.037 32.481 32.500 0.030 0.000 0.809 367 K HN 0.258 nan 8.250 nan 0.000 0.504 368 N N 1.644 120.378 118.700 0.057 0.000 2.452 368 N HA -0.071 4.668 4.740 -0.001 0.000 0.266 368 N C 0.039 175.595 175.510 0.077 0.000 1.209 368 N CA 0.298 53.383 53.050 0.060 0.000 0.929 368 N CB 0.804 39.328 38.487 0.062 0.000 1.063 368 N HN 0.217 nan 8.380 nan 0.000 0.472 369 E N 2.377 122.615 120.200 0.064 0.000 2.085 369 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 369 E C 0.527 177.186 176.600 0.099 0.000 0.994 369 E CA 0.847 57.290 56.400 0.073 0.000 0.801 369 E CB -0.031 29.700 29.700 0.051 0.000 0.743 369 E HN 0.626 nan 8.360 nan 0.000 0.453 370 A N 0.629 123.503 122.820 0.091 0.000 2.388 370 A HA 0.348 4.668 4.320 -0.001 0.000 0.257 370 A C 0.613 178.293 177.584 0.160 0.000 1.095 370 A CA 0.462 52.562 52.037 0.106 0.000 0.791 370 A CB 0.399 19.439 19.000 0.067 0.000 1.029 370 A HN 0.224 nan 8.150 nan 0.000 0.489 371 T N 0.226 114.924 114.554 0.240 0.000 13.888 371 T HA -0.279 4.070 4.350 -0.001 0.000 0.416 371 T C 1.650 176.620 174.700 0.451 0.000 1.463 371 T CA 1.189 63.507 62.100 0.362 0.000 2.377 371 T CB -1.706 67.321 68.868 0.265 0.000 2.738 371 T HN 0.757 nan 8.240 nan 0.000 0.343 372 Q N 1.096 121.092 119.800 0.328 0.000 2.082 372 Q HA -0.236 4.103 4.340 -0.001 0.000 0.211 372 Q C 2.287 178.481 176.000 0.324 0.000 1.002 372 Q CA 2.232 58.251 55.803 0.360 0.000 0.868 372 Q CB -0.233 28.640 28.738 0.225 0.000 0.931 372 Q HN 0.411 nan 8.270 nan 0.000 0.414 373 K N 0.065 120.595 120.400 0.217 0.000 2.103 373 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 373 K C 1.931 178.624 176.600 0.156 0.000 1.048 373 K CA 1.248 57.628 56.287 0.154 0.000 0.930 373 K CB -0.236 32.338 32.500 0.123 0.000 0.716 373 K HN 0.160 nan 8.250 nan 0.000 0.444 374 F N 0.554 120.547 119.950 0.072 0.000 2.060 374 F HA -0.196 4.330 4.527 -0.001 0.000 0.295 374 F C 1.882 177.622 175.800 -0.100 0.000 1.120 374 F CA 1.422 59.391 58.000 -0.051 0.000 1.205 374 F CB -0.762 38.160 39.000 -0.129 0.000 0.986 374 F HN -0.014 nan 8.300 nan 0.000 0.470 375 Y N 0.760 121.011 120.300 -0.082 0.000 2.256 375 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 375 Y C 2.544 178.480 175.900 0.060 0.000 1.155 375 Y CA 1.518 59.517 58.100 -0.168 0.000 1.203 375 Y CB -0.485 37.817 38.460 -0.263 0.000 0.980 375 Y HN -0.004 nan 8.280 nan 0.000 0.530 376 R N -0.192 120.489 120.500 0.302 0.000 2.090 376 R HA -0.153 4.187 4.340 -0.001 0.000 0.228 376 R C 1.793 178.108 176.300 0.024 0.000 1.110 376 R CA 1.452 57.666 56.100 0.190 0.000 0.973 376 R CB -0.518 29.815 30.300 0.056 0.000 0.869 376 R HN 0.476 nan 8.270 nan 0.000 0.440 377 D N 0.733 121.088 120.400 -0.075 0.000 2.194 377 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 377 D C 1.926 178.094 176.300 -0.220 0.000 0.964 377 D CA 0.441 54.364 54.000 -0.127 0.000 0.846 377 D CB 0.324 41.053 40.800 -0.118 0.000 0.962 377 D HN 0.031 nan 8.370 nan 0.000 0.490 378 L N 1.522 122.495 121.223 -0.416 0.000 1.988 378 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 378 L C 2.558 179.317 176.870 -0.183 0.000 1.071 378 L CA 2.251 56.831 54.840 -0.433 0.000 0.744 378 L CB -1.062 40.516 42.059 -0.801 0.000 0.893 378 L HN 0.027 nan 8.230 nan 0.000 0.433 379 A N -0.071 122.693 122.820 -0.093 0.000 1.909 379 A HA -0.349 3.970 4.320 -0.001 0.000 0.221 379 A C 2.479 180.030 177.584 -0.054 0.000 1.223 379 A CA 2.953 54.976 52.037 -0.024 0.000 0.658 379 A CB -1.585 17.464 19.000 0.082 0.000 0.831 379 A HN 0.673 nan 8.150 nan 0.000 0.462 380 A N -1.114 121.677 122.820 -0.047 0.000 1.917 380 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 380 A C 2.108 179.669 177.584 -0.038 0.000 1.182 380 A CA 2.436 54.447 52.037 -0.044 0.000 0.633 380 A CB -0.402 18.580 19.000 -0.030 0.000 0.819 380 A HN 0.495 nan 8.150 nan 0.000 0.448 381 K N -0.571 119.801 120.400 -0.045 0.000 2.167 381 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 381 K C 2.041 178.650 176.600 0.014 0.000 1.052 381 K CA 0.876 57.151 56.287 -0.020 0.000 0.956 381 K CB -0.015 32.464 32.500 -0.035 0.000 0.735 381 K HN 0.396 nan 8.250 nan 0.000 0.451 382 E N 0.549 120.753 120.200 0.006 0.000 2.051 382 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 382 E C 2.003 178.666 176.600 0.104 0.000 0.991 382 E CA 1.162 57.613 56.400 0.085 0.000 0.799 382 E CB -0.144 29.579 29.700 0.037 0.000 0.748 382 E HN 0.295 nan 8.360 nan 0.000 0.449 383 I N 1.349 121.899 120.570 -0.033 0.000 2.142 383 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 383 I C 2.218 178.368 176.117 0.055 0.000 1.078 383 I CA 1.632 62.922 61.300 -0.017 0.000 1.343 383 I CB -0.403 37.538 38.000 -0.098 0.000 1.046 383 I HN 0.140 nan 8.210 nan 0.000 0.405 384 E N 1.207 121.425 120.200 0.030 0.000 2.472 384 E HA -0.192 4.157 4.350 -0.001 0.000 0.200 384 E C 0.785 177.419 176.600 0.056 0.000 1.046 384 E CA 1.251 57.676 56.400 0.041 0.000 0.871 384 E CB -0.442 29.279 29.700 0.035 0.000 0.806 384 E HN 0.710 nan 8.360 nan 0.000 0.533 385 N N -1.018 117.727 118.700 0.075 0.000 2.116 385 N HA 0.100 4.839 4.740 -0.001 0.000 0.230 385 N C 0.870 176.426 175.510 0.075 0.000 1.326 385 N CA 0.082 53.171 53.050 0.065 0.000 0.867 385 N CB 0.615 39.128 38.487 0.043 0.000 1.174 385 N HN 0.083 nan 8.380 nan 0.000 0.506 386 G N -0.679 108.202 108.800 0.134 0.000 3.324 386 G HA2 0.432 4.391 3.960 -0.001 0.000 0.251 386 G HA3 0.432 4.391 3.960 -0.001 0.000 0.251 386 G C 0.941 175.812 174.900 -0.048 0.000 1.072 386 G CA -0.208 44.950 45.100 0.097 0.000 0.787 386 G HN 0.637 nan 8.290 nan 0.000 0.537 387 G N -0.331 108.479 108.800 0.016 0.000 2.203 387 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.263 387 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.263 387 G C 0.265 175.103 174.900 -0.103 0.000 1.012 387 G CA 0.256 45.325 45.100 -0.051 0.000 0.749 387 G HN 0.467 nan 8.290 nan 0.000 0.512 388 Y N -0.276 120.020 120.300 -0.008 0.000 2.457 388 Y HA 0.425 4.975 4.550 -0.001 0.000 0.341 388 Y C 1.146 177.034 175.900 -0.019 0.000 1.240 388 Y CA 0.173 58.264 58.100 -0.016 0.000 1.437 388 Y CB 0.710 39.158 38.460 -0.021 0.000 1.328 388 Y HN -0.061 nan 8.280 nan 0.000 0.588 389 K N 3.601 124.083 120.400 0.136 0.000 2.339 389 K HA 0.440 4.760 4.320 -0.001 0.000 0.264 389 K C -1.377 175.267 176.600 0.074 0.000 0.986 389 K CA -0.395 55.934 56.287 0.070 0.000 0.866 389 K CB 0.727 33.251 32.500 0.040 0.000 1.103 389 K HN 0.645 nan 8.250 nan 0.000 0.441 390 I N 2.831 123.427 120.570 0.043 0.000 2.354 390 I HA 0.166 4.336 4.170 -0.001 0.000 0.292 390 I C -0.044 176.083 176.117 0.015 0.000 0.989 390 I CA -0.433 60.881 61.300 0.023 0.000 1.188 390 I CB 1.984 39.970 38.000 -0.022 0.000 1.342 390 I HN 0.368 nan 8.210 nan 0.000 0.457 391 T N 4.040 118.613 114.554 0.032 0.000 2.756 391 T HA 0.382 4.732 4.350 -0.001 0.000 0.290 391 T C 0.178 174.893 174.700 0.025 0.000 0.985 391 T CA -0.650 61.467 62.100 0.029 0.000 0.955 391 T CB 1.032 69.922 68.868 0.037 0.000 0.930 391 T HN 0.706 nan 8.240 nan 0.000 0.451 392 T N -0.843 113.713 114.554 0.003 0.000 2.948 392 T HA 0.385 4.734 4.350 -0.001 0.000 0.285 392 T C 1.570 176.262 174.700 -0.012 0.000 1.019 392 T CA -0.562 61.529 62.100 -0.014 0.000 1.013 392 T CB 1.183 70.023 68.868 -0.046 0.000 1.117 392 T HN 0.473 nan 8.240 nan 0.000 0.533 393 T N -0.585 113.933 114.554 -0.059 0.000 3.055 393 T HA 0.156 4.505 4.350 -0.001 0.000 0.265 393 T C 1.044 175.730 174.700 -0.025 0.000 1.111 393 T CA -0.133 61.913 62.100 -0.090 0.000 1.118 393 T CB -0.339 68.384 68.868 -0.241 0.000 0.909 393 T HN 0.513 nan 8.240 nan 0.000 0.501 394 I N 3.384 123.968 120.570 0.023 0.000 2.648 394 I HA 0.162 4.331 4.170 -0.001 0.000 0.284 394 I C 0.345 176.553 176.117 0.152 0.000 1.153 394 I CA -0.675 60.673 61.300 0.080 0.000 1.426 394 I CB 0.177 38.211 38.000 0.057 0.000 1.381 394 I HN 0.308 nan 8.210 nan 0.000 0.571 395 D N 6.413 126.877 120.400 0.108 0.000 2.233 395 D HA 0.075 4.714 4.640 -0.001 0.000 0.240 395 D C 0.585 176.882 176.300 -0.006 0.000 1.074 395 D CA -0.362 53.657 54.000 0.033 0.000 0.838 395 D CB 1.622 42.413 40.800 -0.015 0.000 1.124 395 D HN 0.626 nan 8.370 nan 0.000 0.475 396 Q N 4.227 123.862 119.800 -0.275 0.000 2.020 396 Q HA -0.146 4.194 4.340 -0.001 0.000 0.198 396 Q C 0.987 176.820 176.000 -0.277 0.000 0.974 396 Q CA 0.742 56.144 55.803 -0.668 0.000 0.829 396 Q CB 0.199 27.998 28.738 -1.566 0.000 0.894 396 Q HN 0.330 nan 8.270 nan 0.000 0.433 397 K N 0.799 121.074 120.400 -0.208 0.000 2.034 397 K HA -0.154 4.165 4.320 -0.001 0.000 0.214 397 K C 2.192 178.764 176.600 -0.046 0.000 1.051 397 K CA 1.491 57.715 56.287 -0.105 0.000 0.931 397 K CB -0.543 31.909 32.500 -0.080 0.000 0.715 397 K HN 0.398 nan 8.250 nan 0.000 0.446 398 I N 0.202 120.754 120.570 -0.031 0.000 2.353 398 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 398 I C 2.706 178.848 176.117 0.041 0.000 1.119 398 I CA 1.008 62.309 61.300 0.001 0.000 1.417 398 I CB -0.383 37.609 38.000 -0.013 0.000 1.078 398 I HN 0.309 nan 8.210 nan 0.000 0.421 399 H N 0.758 119.821 119.070 -0.012 0.000 2.428 399 H HA -0.059 4.496 4.556 -0.001 0.000 0.296 399 H C 2.235 177.567 175.328 0.006 0.000 1.062 399 H CA 1.463 57.510 56.048 -0.001 0.000 1.350 399 H CB 0.436 30.216 29.762 0.031 0.000 1.403 399 H HN 0.191 nan 8.280 nan 0.000 0.533 400 S N 0.631 116.319 115.700 -0.020 0.000 2.383 400 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 400 S C 2.417 176.978 174.600 -0.065 0.000 1.026 400 S CA 0.754 58.919 58.200 -0.058 0.000 0.981 400 S CB -0.247 62.952 63.200 -0.001 0.000 0.818 400 S HN 0.571 nan 8.310 nan 0.000 0.472 401 A N 1.672 124.473 122.820 -0.032 0.000 1.969 401 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 401 A C 2.120 179.705 177.584 0.003 0.000 1.169 401 A CA 1.298 53.338 52.037 0.004 0.000 0.635 401 A CB -0.629 18.390 19.000 0.031 0.000 0.810 401 A HN 0.474 nan 8.150 nan 0.000 0.445 402 M N -0.704 118.867 119.600 -0.047 0.000 2.117 402 M HA -0.201 4.279 4.480 -0.001 0.000 0.262 402 M C 2.306 178.569 176.300 -0.062 0.000 1.065 402 M CA 1.291 56.566 55.300 -0.043 0.000 1.114 402 M CB -0.389 32.173 32.600 -0.062 0.000 1.361 402 M HN 0.325 nan 8.290 nan 0.000 0.408 403 Q N 0.133 119.834 119.800 -0.164 0.000 2.096 403 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 403 Q C 2.217 178.224 176.000 0.011 0.000 0.982 403 Q CA 1.857 57.617 55.803 -0.072 0.000 0.850 403 Q CB -0.938 27.745 28.738 -0.092 0.000 0.901 403 Q HN 0.479 nan 8.270 nan 0.000 0.422 404 S N 1.214 116.918 115.700 0.008 0.000 2.383 404 S HA -0.070 4.399 4.470 -0.001 0.000 0.227 404 S C 2.031 176.651 174.600 0.034 0.000 1.026 404 S CA 0.962 59.171 58.200 0.015 0.000 0.981 404 S CB -0.292 62.918 63.200 0.017 0.000 0.818 404 S HN 0.525 nan 8.310 nan 0.000 0.472 405 A N 1.144 124.024 122.820 0.100 0.000 1.858 405 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 405 A C 2.327 180.051 177.584 0.233 0.000 1.190 405 A CA 1.637 53.801 52.037 0.211 0.000 0.617 405 A CB -1.200 17.926 19.000 0.211 0.000 0.827 405 A HN 0.339 nan 8.150 nan 0.000 0.443 406 V N -0.101 119.945 119.914 0.221 0.000 2.392 406 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 406 V C 2.776 178.947 176.094 0.129 0.000 1.059 406 V CA 2.356 64.806 62.300 0.250 0.000 1.051 406 V CB -0.769 31.185 31.823 0.217 0.000 0.658 406 V HN 0.618 nan 8.190 nan 0.000 0.455 407 A N -0.583 122.278 122.820 0.069 0.000 1.930 407 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 407 A C 1.927 179.485 177.584 -0.044 0.000 1.175 407 A CA 1.836 53.885 52.037 0.020 0.000 0.627 407 A CB -0.462 18.541 19.000 0.006 0.000 0.815 407 A HN 0.658 nan 8.150 nan 0.000 0.443 408 D N -1.991 118.303 120.400 -0.177 0.000 2.271 408 D HA 0.011 4.650 4.640 -0.001 0.000 0.206 408 D C 0.757 176.850 176.300 -0.346 0.000 0.967 408 D CA 0.906 54.670 54.000 -0.393 0.000 0.867 408 D CB -0.114 40.200 40.800 -0.811 0.000 0.960 408 D HN 0.587 nan 8.370 nan 0.000 0.509 409 Y N 0.466 120.819 120.300 0.089 0.000 2.444 409 Y HA 0.316 4.865 4.550 -0.001 0.000 0.249 409 Y C 2.325 178.193 175.900 -0.053 0.000 1.134 409 Y CA -0.369 57.702 58.100 -0.049 0.000 1.261 409 Y CB -0.035 38.326 38.460 -0.165 0.000 1.143 409 Y HN -0.087 nan 8.280 nan 0.000 0.523 410 G N 0.287 109.151 108.800 0.107 0.000 2.422 410 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 410 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 410 G C 1.545 176.404 174.900 -0.067 0.000 1.146 410 G CA 1.215 46.294 45.100 -0.035 0.000 0.769 410 G HN 0.604 nan 8.290 nan 0.000 0.547 411 Y N 0.979 121.253 120.300 -0.044 0.000 2.298 411 Y HA -0.035 4.515 4.550 -0.001 0.000 0.287 411 Y C 2.158 178.036 175.900 -0.035 0.000 1.164 411 Y CA 0.917 58.991 58.100 -0.042 0.000 1.229 411 Y CB -0.581 37.861 38.460 -0.030 0.000 0.977 411 Y HN 0.135 nan 8.280 nan 0.000 0.538 412 L N 0.255 121.001 121.223 -0.796 0.000 2.265 412 L HA -0.173 4.166 4.340 -0.001 0.000 0.215 412 L C 2.223 178.936 176.870 -0.261 0.000 1.117 412 L CA 0.965 55.478 54.840 -0.544 0.000 0.782 412 L CB -0.525 41.276 42.059 -0.430 0.000 0.914 412 L HN 0.353 nan 8.230 nan 0.000 0.441 413 L N -1.179 119.895 121.223 -0.249 0.000 2.395 413 L HA -0.017 4.322 4.340 -0.001 0.000 0.218 413 L C 0.198 176.960 176.870 -0.180 0.000 1.130 413 L CA 0.028 54.719 54.840 -0.249 0.000 0.826 413 L CB -0.411 41.426 42.059 -0.371 0.000 0.941 413 L HN 0.138 nan 8.230 nan 0.000 0.451 414 D N 1.763 122.098 120.400 -0.109 0.000 2.412 414 D HA 0.004 4.644 4.640 -0.001 0.000 0.257 414 D C 0.356 176.641 176.300 -0.024 0.000 1.217 414 D CA 0.339 54.315 54.000 -0.041 0.000 0.897 414 D CB 0.996 41.815 40.800 0.031 0.000 1.132 414 D HN 0.267 nan 8.370 nan 0.000 0.493 415 D N 0.788 121.176 120.400 -0.019 0.000 2.501 415 D HA 0.230 4.869 4.640 -0.001 0.000 0.224 415 D C 1.292 177.604 176.300 0.021 0.000 1.202 415 D CA -0.477 53.518 54.000 -0.009 0.000 0.829 415 D CB 0.376 41.158 40.800 -0.030 0.000 1.023 415 D HN 0.492 nan 8.370 nan 0.000 0.499 416 G N 0.310 109.134 108.800 0.039 0.000 2.184 416 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.206 416 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.206 416 G C 0.757 175.693 174.900 0.060 0.000 0.995 416 G CA 0.262 45.386 45.100 0.039 0.000 0.651 416 G HN 0.701 nan 8.290 nan 0.000 0.511 417 T N -1.486 113.132 114.554 0.106 0.000 3.293 417 T HA 0.629 4.978 4.350 -0.001 0.000 0.276 417 T C 1.299 176.103 174.700 0.174 0.000 1.003 417 T CA 1.036 63.231 62.100 0.159 0.000 0.916 417 T CB 0.609 69.618 68.868 0.234 0.000 1.134 417 T HN 2.295 nan 8.240 nan 0.000 0.530 418 G N 2.088 110.962 108.800 0.122 0.000 2.795 418 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.664 418 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.664 418 G C -0.382 174.647 174.900 0.215 0.000 1.381 418 G CA -0.596 44.574 45.100 0.117 0.000 0.853 418 G HN 0.889 nan 8.290 nan 0.000 0.545 419 R N -0.720 119.872 120.500 0.154 0.000 2.537 419 R HA 0.340 4.679 4.340 -0.001 0.000 0.281 419 R C 0.229 176.626 176.300 0.162 0.000 0.988 419 R CA 0.122 56.294 56.100 0.120 0.000 1.077 419 R CB 0.246 30.593 30.300 0.078 0.000 0.932 419 R HN 0.704 nan 8.270 nan 0.000 0.409 420 V N 4.876 124.754 119.914 -0.061 0.000 2.439 420 V HA 0.231 4.350 4.120 -0.001 0.000 0.282 420 V C 0.368 176.250 176.094 -0.354 0.000 1.039 420 V CA -0.483 61.597 62.300 -0.366 0.000 0.913 420 V CB 1.406 32.982 31.823 -0.411 0.000 0.983 420 V HN 0.834 nan 8.190 nan 0.000 0.460 421 E N 1.945 121.880 120.200 -0.442 0.000 2.267 421 E HA 0.712 5.061 4.350 -0.001 0.000 0.258 421 E C -1.053 175.221 176.600 -0.544 0.000 1.074 421 E CA -0.365 55.809 56.400 -0.377 0.000 0.915 421 E CB 2.330 31.880 29.700 -0.250 0.000 1.186 421 E HN 0.405 nan 8.360 nan 0.000 0.439 422 V N -0.771 118.908 119.914 -0.392 0.000 3.048 422 V HA 0.748 4.868 4.120 -0.001 0.000 0.303 422 V C -1.244 174.912 176.094 0.103 0.000 1.214 422 V CA -0.193 61.971 62.300 -0.226 0.000 0.984 422 V CB 2.183 33.795 31.823 -0.352 0.000 1.054 422 V HN 0.650 nan 8.190 nan 0.000 0.430 423 G N 4.047 113.009 108.800 0.270 0.000 2.719 423 G HA2 0.652 4.611 3.960 -0.001 0.000 0.298 423 G HA3 0.652 4.611 3.960 -0.001 0.000 0.298 423 G C -1.516 173.496 174.900 0.186 0.000 1.433 423 G CA -0.649 44.592 45.100 0.234 0.000 1.034 423 G HN 0.721 nan 8.290 nan 0.000 0.517 424 N N -0.023 118.791 118.700 0.190 0.000 2.312 424 N HA 0.706 5.445 4.740 -0.001 0.000 0.296 424 N C -1.408 174.201 175.510 0.164 0.000 1.193 424 N CA -0.538 52.622 53.050 0.183 0.000 0.773 424 N CB 3.031 41.648 38.487 0.217 0.000 1.435 424 N HN 0.273 nan 8.380 nan 0.000 0.484 425 V N 1.486 121.476 119.914 0.126 0.000 2.808 425 V HA 0.395 4.515 4.120 -0.001 0.000 0.308 425 V C -1.129 175.038 176.094 0.122 0.000 1.099 425 V CA -0.727 61.632 62.300 0.097 0.000 0.920 425 V CB 2.457 34.238 31.823 -0.071 0.000 1.014 425 V HN 0.478 nan 8.190 nan 0.000 0.425 426 L N 5.363 126.666 121.223 0.133 0.000 2.362 426 L HA 0.870 5.209 4.340 -0.001 0.000 0.275 426 L C -0.718 176.179 176.870 0.045 0.000 0.998 426 L CA -0.280 54.614 54.840 0.091 0.000 0.820 426 L CB 1.529 43.628 42.059 0.065 0.000 1.270 426 L HN 0.827 nan 8.230 nan 0.000 0.415 427 M N 3.671 123.281 119.600 0.017 0.000 2.322 427 M HA 0.330 4.810 4.480 -0.001 0.000 0.286 427 M C -1.586 174.708 176.300 -0.011 0.000 1.111 427 M CA -0.591 54.712 55.300 0.004 0.000 0.941 427 M CB 1.848 34.473 32.600 0.041 0.000 1.671 427 M HN 0.748 nan 8.290 nan 0.000 0.470 428 D N 2.877 123.253 120.400 -0.040 0.000 2.363 428 D HA 0.091 4.730 4.640 -0.001 0.000 0.263 428 D C 0.671 176.984 176.300 0.023 0.000 1.258 428 D CA 0.213 54.192 54.000 -0.036 0.000 0.907 428 D CB 0.782 41.542 40.800 -0.066 0.000 1.107 428 D HN 0.539 nan 8.370 nan 0.000 0.495 429 N N 3.006 121.741 118.700 0.059 0.000 2.334 429 N HA -0.182 4.557 4.740 -0.001 0.000 0.187 429 N C 0.877 176.477 175.510 0.151 0.000 1.016 429 N CA 0.903 54.026 53.050 0.122 0.000 0.879 429 N CB 0.052 38.624 38.487 0.142 0.000 0.965 429 N HN 0.572 nan 8.380 nan 0.000 0.438 430 Q N -1.110 118.727 119.800 0.062 0.000 2.408 430 Q HA 0.105 4.444 4.340 -0.001 0.000 0.205 430 Q C 1.602 177.421 176.000 -0.301 0.000 0.919 430 Q CA 0.835 56.656 55.803 0.029 0.000 0.932 430 Q CB 0.279 29.014 28.738 -0.006 0.000 1.058 430 Q HN 0.614 nan 8.270 nan 0.000 0.517 431 T N -6.895 107.551 114.554 -0.181 0.000 2.993 431 T HA 0.415 4.764 4.350 -0.001 0.000 0.260 431 T C 1.465 176.208 174.700 0.072 0.000 0.939 431 T CA 0.456 62.414 62.100 -0.237 0.000 0.886 431 T CB 0.671 69.488 68.868 -0.084 0.000 1.209 431 T HN 0.222 nan 8.240 nan 0.000 0.518 432 G N 2.019 110.877 108.800 0.097 0.000 2.253 432 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.251 432 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.251 432 G C 0.535 175.397 174.900 -0.064 0.000 0.998 432 G CA -0.035 45.139 45.100 0.123 0.000 0.621 432 G HN 1.435 nan 8.290 nan 0.000 0.524 433 A N 0.375 123.065 122.820 -0.217 0.000 2.565 433 A HA 0.477 4.797 4.320 -0.001 0.000 0.237 433 A C 0.554 177.982 177.584 -0.260 0.000 1.053 433 A CA 0.697 52.423 52.037 -0.519 0.000 0.755 433 A CB 0.079 18.878 19.000 -0.334 0.000 0.980 433 A HN 0.870 nan 8.150 nan 0.000 0.506 434 I N 3.657 124.086 120.570 -0.235 0.000 2.307 434 I HA 0.097 4.266 4.170 -0.001 0.000 0.289 434 I C 0.702 176.828 176.117 0.014 0.000 1.021 434 I CA -0.166 61.105 61.300 -0.049 0.000 1.224 434 I CB 1.139 39.165 38.000 0.043 0.000 1.376 434 I HN 0.706 nan 8.210 nan 0.000 0.470 435 L N 6.048 127.285 121.223 0.023 0.000 2.209 435 L HA 0.284 4.623 4.340 -0.001 0.000 0.207 435 L C 1.055 177.999 176.870 0.122 0.000 1.094 435 L CA 0.177 55.035 54.840 0.030 0.000 0.790 435 L CB -0.404 41.633 42.059 -0.037 0.000 0.932 435 L HN 0.693 nan 8.230 nan 0.000 0.447 436 G N -0.438 108.490 108.800 0.213 0.000 2.576 436 G HA2 0.512 4.471 3.960 -0.001 0.000 0.290 436 G HA3 0.512 4.471 3.960 -0.001 0.000 0.290 436 G C -1.756 173.430 174.900 0.477 0.000 1.442 436 G CA -0.397 44.917 45.100 0.357 0.000 0.792 436 G HN -0.005 nan 8.290 nan 0.000 0.491 437 F N -2.134 118.097 119.950 0.469 0.000 2.817 437 F HA 0.788 5.314 4.527 -0.001 0.000 0.317 437 F C -1.562 174.368 175.800 0.216 0.000 1.168 437 F CA -1.481 56.664 58.000 0.241 0.000 0.911 437 F CB 1.324 40.427 39.000 0.172 0.000 1.337 437 F HN 0.486 nan 8.300 nan 0.000 0.464 438 V N 1.436 121.585 119.914 0.390 0.000 2.444 438 V HA 0.562 4.681 4.120 -0.001 0.000 0.294 438 V C 0.605 176.813 176.094 0.191 0.000 1.022 438 V CA 0.114 62.544 62.300 0.217 0.000 0.850 438 V CB 1.036 32.971 31.823 0.186 0.000 0.992 438 V HN 1.186 nan 8.190 nan 0.000 0.426 439 G N 2.748 111.414 108.800 -0.222 0.000 2.492 439 G HA2 0.519 4.478 3.960 -0.001 0.000 0.214 439 G HA3 0.519 4.478 3.960 -0.001 0.000 0.214 439 G C 0.531 175.256 174.900 -0.292 0.000 1.147 439 G CA 0.771 45.373 45.100 -0.829 0.000 0.809 439 G HN 1.155 nan 8.290 nan 0.000 0.533 440 G N -1.611 107.181 108.800 -0.015 0.000 2.341 440 G HA2 0.307 4.266 3.960 -0.001 0.000 0.299 440 G HA3 0.307 4.266 3.960 -0.001 0.000 0.299 440 G C 0.296 175.339 174.900 0.239 0.000 1.274 440 G CA -0.513 44.767 45.100 0.299 0.000 0.853 440 G HN -0.088 nan 8.290 nan 0.000 0.493 441 R N -0.108 120.485 120.500 0.154 0.000 2.127 441 R HA -0.028 4.311 4.340 -0.001 0.000 0.238 441 R C 0.276 176.690 176.300 0.189 0.000 1.134 441 R CA 1.307 57.478 56.100 0.118 0.000 0.975 441 R CB -0.290 30.041 30.300 0.052 0.000 0.865 441 R HN 0.476 nan 8.270 nan 0.000 0.447 442 N N -1.340 117.525 118.700 0.274 0.000 3.507 442 N HA -0.075 4.664 4.740 -0.001 0.000 0.212 442 N C -0.209 175.441 175.510 0.233 0.000 1.340 442 N CA -0.219 52.972 53.050 0.235 0.000 0.844 442 N CB -0.187 38.380 38.487 0.134 0.000 1.647 442 N HN -0.075 nan 8.380 nan 0.000 0.694 443 Y N 2.598 122.952 120.300 0.090 0.000 2.139 443 Y HA -0.313 4.236 4.550 -0.001 0.000 0.282 443 Y C 1.903 177.758 175.900 -0.075 0.000 1.179 443 Y CA 2.110 60.109 58.100 -0.169 0.000 1.161 443 Y CB 0.405 38.648 38.460 -0.361 0.000 0.970 443 Y HN 0.559 nan 8.280 nan 0.000 0.511 444 Q N -0.132 119.715 119.800 0.079 0.000 2.124 444 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 444 Q C 1.806 177.759 176.000 -0.079 0.000 0.977 444 Q CA 1.478 57.279 55.803 -0.003 0.000 0.850 444 Q CB -0.330 28.440 28.738 0.054 0.000 0.901 444 Q HN 0.569 nan 8.270 nan 0.000 0.429 445 E N 0.339 120.517 120.200 -0.038 0.000 2.385 445 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 445 E C 0.165 176.730 176.600 -0.057 0.000 1.013 445 E CA 0.180 56.562 56.400 -0.031 0.000 0.866 445 E CB 0.168 29.876 29.700 0.014 0.000 0.832 445 E HN 0.165 nan 8.360 nan 0.000 0.500 446 N N 0.213 118.850 118.700 -0.105 0.000 2.648 446 N HA 0.042 4.781 4.740 -0.001 0.000 0.272 446 N C -0.489 174.910 175.510 -0.184 0.000 1.118 446 N CA 0.037 53.041 53.050 -0.075 0.000 0.973 446 N CB 1.116 39.652 38.487 0.083 0.000 1.565 446 N HN -0.327 nan 8.380 nan 0.000 0.542 447 Q N 0.988 120.610 119.800 -0.296 0.000 2.392 447 Q HA 0.328 4.668 4.340 -0.001 0.000 0.203 447 Q C -0.460 175.537 176.000 -0.005 0.000 0.917 447 Q CA 0.206 55.739 55.803 -0.449 0.000 0.939 447 Q CB 0.020 28.390 28.738 -0.613 0.000 1.063 447 Q HN 0.599 nan 8.270 nan 0.000 0.516 448 N N 1.753 120.454 118.700 0.001 0.000 2.447 448 N HA -0.037 4.702 4.740 -0.001 0.000 0.263 448 N C -0.463 175.004 175.510 -0.072 0.000 1.226 448 N CA -0.102 52.899 53.050 -0.083 0.000 0.906 448 N CB 0.313 38.638 38.487 -0.271 0.000 1.060 448 N HN 0.086 nan 8.380 nan 0.000 0.468 449 N N 1.841 120.576 118.700 0.058 0.000 2.448 449 N HA 0.007 4.746 4.740 -0.001 0.000 0.250 449 N C -0.124 175.310 175.510 -0.127 0.000 1.136 449 N CA -0.036 53.095 53.050 0.135 0.000 0.953 449 N CB 0.272 38.931 38.487 0.287 0.000 1.251 449 N HN 0.559 nan 8.380 nan 0.000 0.502 450 H N 1.572 120.657 119.070 0.025 0.000 2.559 450 H HA 0.062 4.617 4.556 -0.001 0.000 0.273 450 H C 1.463 176.712 175.328 -0.132 0.000 1.000 450 H CA 1.016 57.004 56.048 -0.099 0.000 1.195 450 H CB 0.539 30.296 29.762 -0.008 0.000 1.368 450 H HN 0.634 nan 8.280 nan 0.000 0.592 451 A N -0.473 122.339 122.820 -0.013 0.000 1.973 451 A HA 0.121 4.440 4.320 -0.001 0.000 0.210 451 A C 1.219 178.545 177.584 -0.431 0.000 1.200 451 A CA 0.485 52.391 52.037 -0.218 0.000 0.707 451 A CB 0.027 18.847 19.000 -0.300 0.000 0.862 451 A HN 0.303 nan 8.150 nan 0.000 0.461 452 F N -0.566 119.290 119.950 -0.158 0.000 2.712 452 F HA 0.178 4.704 4.527 -0.001 0.000 0.297 452 F C 1.371 177.111 175.800 -0.101 0.000 1.114 452 F CA 0.343 58.254 58.000 -0.147 0.000 1.305 452 F CB 0.613 39.491 39.000 -0.203 0.000 1.086 452 F HN 0.113 nan 8.300 nan 0.000 0.599 453 D N -0.908 119.540 120.400 0.080 0.000 2.716 453 D HA 0.047 4.686 4.640 -0.001 0.000 0.273 453 D C 0.888 177.144 176.300 -0.073 0.000 1.024 453 D CA 0.931 54.935 54.000 0.006 0.000 0.944 453 D CB -0.779 40.018 40.800 -0.005 0.000 1.186 453 D HN 0.059 nan 8.370 nan 0.000 0.485 454 T N 0.377 114.834 114.554 -0.162 0.000 2.930 454 T HA 0.289 4.639 4.350 -0.001 0.000 0.306 454 T C 0.209 174.788 174.700 -0.202 0.000 1.045 454 T CA -0.231 61.740 62.100 -0.214 0.000 1.134 454 T CB 1.338 70.015 68.868 -0.318 0.000 0.961 454 T HN -0.175 nan 8.240 nan 0.000 0.545 455 K N 2.382 122.699 120.400 -0.138 0.000 2.259 455 K HA 0.602 4.922 4.320 -0.001 0.000 0.252 455 K C -0.216 176.347 176.600 -0.061 0.000 0.936 455 K CA -1.077 55.164 56.287 -0.077 0.000 0.810 455 K CB 1.604 34.087 32.500 -0.028 0.000 1.143 455 K HN 0.495 nan 8.250 nan 0.000 0.427 456 R N 0.328 120.849 120.500 0.035 0.000 2.739 456 R HA 0.209 4.548 4.340 -0.001 0.000 0.271 456 R C -0.817 175.623 176.300 0.234 0.000 1.010 456 R CA -0.819 55.366 56.100 0.141 0.000 0.897 456 R CB 1.976 32.352 30.300 0.128 0.000 1.236 456 R HN 0.687 nan 8.270 nan 0.000 0.466 457 S N 2.230 118.047 115.700 0.196 0.000 2.537 457 S HA 0.122 4.591 4.470 -0.001 0.000 0.286 457 S C -1.402 173.277 174.600 0.131 0.000 1.299 457 S CA -0.882 57.379 58.200 0.101 0.000 1.067 457 S CB 0.479 63.723 63.200 0.073 0.000 0.864 457 S HN 0.307 nan 8.310 nan 0.000 0.494 458 P HA 0.155 nan 4.420 nan 0.000 0.242 458 P C 0.960 178.034 177.300 -0.377 0.000 1.197 458 P CA 0.914 63.554 63.100 -0.767 0.000 0.765 458 P CB -0.649 30.434 31.700 -1.028 0.000 0.936 459 A N 0.679 123.442 122.820 -0.095 0.000 5.476 459 A HA -0.324 3.995 4.320 -0.001 0.000 0.327 459 A C 2.015 179.582 177.584 -0.028 0.000 1.778 459 A CA 2.184 54.217 52.037 -0.008 0.000 0.721 459 A CB -2.351 16.702 19.000 0.088 0.000 1.388 459 A HN 0.225 nan 8.150 nan 0.000 0.397 460 S N 0.132 115.851 115.700 0.030 0.000 2.469 460 S HA -0.027 4.442 4.470 -0.001 0.000 0.238 460 S C 1.760 176.396 174.600 0.060 0.000 0.998 460 S CA 1.955 60.187 58.200 0.054 0.000 0.957 460 S CB -0.714 62.545 63.200 0.098 0.000 0.764 460 S HN 1.640 nan 8.310 nan 0.000 0.514 461 T N -0.328 114.251 114.554 0.041 0.000 3.163 461 T HA -0.006 4.343 4.350 -0.001 0.000 0.260 461 T C 1.372 176.188 174.700 0.193 0.000 1.156 461 T CA 1.026 63.203 62.100 0.128 0.000 1.072 461 T CB -0.608 68.300 68.868 0.068 0.000 0.937 461 T HN 0.308 nan 8.240 nan 0.000 0.528 462 T N 2.015 116.588 114.554 0.032 0.000 2.978 462 T HA 0.039 4.388 4.350 -0.001 0.000 0.262 462 T C 1.850 176.514 174.700 -0.060 0.000 1.063 462 T CA 0.634 62.707 62.100 -0.045 0.000 1.140 462 T CB -0.054 68.714 68.868 -0.167 0.000 0.886 462 T HN 0.587 nan 8.240 nan 0.000 0.470 463 K N 1.296 121.671 120.400 -0.042 0.000 2.147 463 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 463 K C -0.858 175.681 176.600 -0.101 0.000 1.049 463 K CA 1.042 57.242 56.287 -0.145 0.000 0.936 463 K CB -1.386 31.007 32.500 -0.179 0.000 0.722 463 K HN 0.288 nan 8.250 nan 0.000 0.446 464 P HA -0.141 nan 4.420 nan 0.000 0.216 464 P C 1.302 178.553 177.300 -0.081 0.000 1.150 464 P CA 1.213 64.331 63.100 0.030 0.000 0.843 464 P CB 0.054 31.760 31.700 0.011 0.000 0.787 465 L N -2.387 118.774 121.223 -0.104 0.000 2.202 465 L HA 0.015 4.354 4.340 -0.001 0.000 0.205 465 L C 2.262 179.146 176.870 0.023 0.000 1.083 465 L CA 0.842 55.647 54.840 -0.058 0.000 0.790 465 L CB -0.415 41.597 42.059 -0.078 0.000 0.942 465 L HN -0.039 nan 8.230 nan 0.000 0.452 466 L N -1.660 119.518 121.223 -0.075 0.000 2.470 466 L HA 0.271 4.610 4.340 -0.001 0.000 0.219 466 L C 1.935 178.776 176.870 -0.049 0.000 1.071 466 L CA 0.695 55.490 54.840 -0.075 0.000 0.850 466 L CB 0.266 42.229 42.059 -0.159 0.000 1.040 466 L HN 0.106 nan 8.230 nan 0.000 0.475 467 A N -1.158 121.583 122.820 -0.132 0.000 2.164 467 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 467 A C 1.596 179.102 177.584 -0.131 0.000 2.050 467 A CA 0.263 52.196 52.037 -0.172 0.000 0.910 467 A CB -0.828 17.923 19.000 -0.416 0.000 1.391 467 A HN 0.262 nan 8.150 nan 0.000 0.614 468 Y N 0.874 121.179 120.300 0.008 0.000 2.200 468 Y HA 0.040 4.590 4.550 -0.001 0.000 0.290 468 Y C 2.749 178.616 175.900 -0.056 0.000 1.137 468 Y CA 0.614 58.699 58.100 -0.025 0.000 1.163 468 Y CB -1.317 37.126 38.460 -0.028 0.000 0.988 468 Y HN 0.326 nan 8.280 nan 0.000 0.518 469 G N 0.136 108.979 108.800 0.072 0.000 2.432 469 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 469 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 469 G C 1.680 176.636 174.900 0.094 0.000 1.135 469 G CA 1.047 46.128 45.100 -0.032 0.000 0.767 469 G HN 0.410 nan 8.290 nan 0.000 0.550 470 I N 1.001 121.601 120.570 0.051 0.000 2.353 470 I HA -0.078 4.092 4.170 -0.001 0.000 0.248 470 I C 3.241 179.325 176.117 -0.054 0.000 1.119 470 I CA 0.796 62.019 61.300 -0.129 0.000 1.417 470 I CB -0.220 37.529 38.000 -0.418 0.000 1.078 470 I HN 0.235 nan 8.210 nan 0.000 0.421 471 A N 1.272 124.093 122.820 0.002 0.000 1.877 471 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 471 A C 2.297 179.899 177.584 0.029 0.000 1.186 471 A CA 1.409 53.460 52.037 0.024 0.000 0.620 471 A CB -0.778 18.261 19.000 0.066 0.000 0.822 471 A HN 0.328 nan 8.150 nan 0.000 0.443 472 I N -0.294 120.286 120.570 0.017 0.000 2.208 472 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 472 I C 2.220 178.371 176.117 0.057 0.000 1.097 472 I CA 1.958 63.242 61.300 -0.027 0.000 1.363 472 I CB -0.280 37.694 38.000 -0.044 0.000 1.051 472 I HN 0.375 nan 8.210 nan 0.000 0.413 473 D N 0.056 120.522 120.400 0.110 0.000 2.219 473 D HA -0.187 4.453 4.640 -0.001 0.000 0.205 473 D C 1.955 178.360 176.300 0.176 0.000 0.970 473 D CA 0.983 55.098 54.000 0.192 0.000 0.851 473 D CB 0.123 41.132 40.800 0.348 0.000 0.943 473 D HN 0.199 nan 8.370 nan 0.000 0.488 474 Q N -0.727 119.152 119.800 0.132 0.000 2.365 474 Q HA 0.172 4.511 4.340 -0.001 0.000 0.203 474 Q C 1.266 177.349 176.000 0.137 0.000 0.929 474 Q CA 0.632 56.512 55.803 0.128 0.000 0.948 474 Q CB 0.713 29.504 28.738 0.088 0.000 1.043 474 Q HN 0.427 nan 8.270 nan 0.000 0.505 475 G N 0.988 109.888 108.800 0.166 0.000 2.162 475 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 475 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 475 G C 0.676 175.753 174.900 0.295 0.000 0.976 475 G CA 0.412 45.666 45.100 0.257 0.000 0.655 475 G HN 0.428 nan 8.290 nan 0.000 0.533 476 L N -0.299 121.029 121.223 0.175 0.000 2.591 476 L HA 0.512 4.852 4.340 -0.001 0.000 0.228 476 L C 1.327 178.260 176.870 0.104 0.000 1.133 476 L CA 0.908 55.852 54.840 0.172 0.000 0.880 476 L CB -0.287 41.831 42.059 0.099 0.000 1.033 476 L HN 0.694 nan 8.230 nan 0.000 0.450 477 M N -2.681 116.842 119.600 -0.129 0.000 3.012 477 M HA 0.717 5.197 4.480 -0.001 0.000 0.272 477 M C -1.148 174.343 176.300 -1.347 0.000 1.187 477 M CA -0.689 54.234 55.300 -0.628 0.000 0.813 477 M CB 1.747 34.179 32.600 -0.279 0.000 1.626 477 M HN -0.189 nan 8.290 nan 0.000 0.507 478 G N -0.081 107.748 108.800 -1.620 0.000 2.694 478 G HA2 0.505 4.464 3.960 -0.001 0.000 0.290 478 G HA3 0.505 4.464 3.960 -0.001 0.000 0.290 478 G C 0.217 174.656 174.900 -0.768 0.000 1.386 478 G CA -0.222 43.758 45.100 -1.866 0.000 0.872 478 G HN 1.127 nan 8.290 nan 0.000 0.475 479 S N -0.698 114.738 115.700 -0.441 0.000 2.419 479 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 479 S C 0.938 175.403 174.600 -0.225 0.000 1.019 479 S CA 1.721 59.775 58.200 -0.244 0.000 0.982 479 S CB 0.018 63.141 63.200 -0.127 0.000 0.789 479 S HN 0.495 nan 8.310 nan 0.000 0.490 480 E N 1.157 121.238 120.200 -0.199 0.000 2.558 480 E HA 0.244 4.594 4.350 -0.001 0.000 0.205 480 E C -0.101 176.460 176.600 -0.064 0.000 1.006 480 E CA -0.073 56.254 56.400 -0.121 0.000 0.961 480 E CB 0.524 30.162 29.700 -0.104 0.000 1.044 480 E HN 0.424 nan 8.360 nan 0.000 0.465 481 T N 1.628 116.132 114.554 -0.083 0.000 2.724 481 T HA 0.097 4.446 4.350 -0.001 0.000 0.324 481 T C 0.757 175.453 174.700 -0.006 0.000 1.071 481 T CA 0.249 62.348 62.100 -0.001 0.000 1.061 481 T CB 0.653 69.483 68.868 -0.064 0.000 0.990 481 T HN -0.023 nan 8.240 nan 0.000 0.543 482 I N 1.489 122.101 120.570 0.070 0.000 2.648 482 I HA 0.539 4.709 4.170 -0.001 0.000 0.304 482 I C -0.396 175.743 176.117 0.035 0.000 1.009 482 I CA -0.658 60.682 61.300 0.067 0.000 1.114 482 I CB 1.469 39.587 38.000 0.197 0.000 1.293 482 I HN 0.445 nan 8.210 nan 0.000 0.449 483 L N 2.331 123.546 121.223 -0.013 0.000 2.393 483 L HA 0.390 4.729 4.340 -0.001 0.000 0.260 483 L C -0.003 176.823 176.870 -0.074 0.000 1.002 483 L CA -0.447 54.380 54.840 -0.022 0.000 0.818 483 L CB 1.919 44.011 42.059 0.055 0.000 1.369 483 L HN 0.536 nan 8.230 nan 0.000 0.412 484 S N 0.715 116.361 115.700 -0.091 0.000 2.475 484 S HA 0.270 4.739 4.470 -0.001 0.000 0.281 484 S C 0.159 174.817 174.600 0.096 0.000 1.198 484 S CA -0.440 57.719 58.200 -0.069 0.000 1.063 484 S CB 0.264 63.335 63.200 -0.215 0.000 0.972 484 S HN 0.729 nan 8.310 nan 0.000 0.486 485 N N 4.083 122.708 118.700 -0.124 0.000 2.380 485 N HA 0.114 4.853 4.740 -0.001 0.000 0.255 485 N C -1.149 174.188 175.510 -0.288 0.000 1.158 485 N CA -0.192 52.717 53.050 -0.234 0.000 0.878 485 N CB 0.155 38.272 38.487 -0.617 0.000 1.138 485 N HN 0.599 nan 8.380 nan 0.000 0.509 486 Y N 1.186 121.437 120.300 -0.082 0.000 2.346 486 Y HA 0.240 4.790 4.550 -0.001 0.000 0.330 486 Y C -1.769 174.118 175.900 -0.021 0.000 1.178 486 Y CA -1.626 56.428 58.100 -0.076 0.000 1.331 486 Y CB 0.220 38.638 38.460 -0.071 0.000 1.253 486 Y HN 0.184 nan 8.280 nan 0.000 0.529 487 P HA -0.062 nan 4.420 nan 0.000 0.264 487 P C -0.239 177.085 177.300 0.040 0.000 1.173 487 P CA 0.650 63.768 63.100 0.030 0.000 0.761 487 P CB 0.536 32.258 31.700 0.035 0.000 0.794 488 T N 1.755 116.263 114.554 -0.076 0.000 2.733 488 T HA 0.383 4.733 4.350 -0.001 0.000 0.312 488 T C -1.650 172.872 174.700 -0.298 0.000 1.590 488 T CA -0.803 61.231 62.100 -0.109 0.000 1.005 488 T CB 0.644 69.499 68.868 -0.021 0.000 1.528 488 T HN 0.147 nan 8.240 nan 0.000 0.496 489 N N 0.615 119.136 118.700 -0.299 0.000 2.335 489 N HA 0.608 5.347 4.740 -0.001 0.000 0.304 489 N C -0.715 174.529 175.510 -0.444 0.000 1.135 489 N CA -0.566 52.288 53.050 -0.326 0.000 0.817 489 N CB 0.812 39.231 38.487 -0.114 0.000 1.294 489 N HN 0.471 nan 8.380 nan 0.000 0.497 490 F N 0.893 120.695 119.950 -0.246 0.000 2.527 490 F HA 0.144 4.671 4.527 -0.001 0.000 0.316 490 F C 1.921 177.668 175.800 -0.088 0.000 1.258 490 F CA -0.188 57.690 58.000 -0.204 0.000 1.314 490 F CB 0.178 39.093 39.000 -0.141 0.000 1.200 490 F HN 0.621 nan 8.300 nan 0.000 0.577 491 A N 0.995 123.950 122.820 0.225 0.000 2.067 491 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 491 A C 1.637 179.280 177.584 0.100 0.000 1.158 491 A CA 1.517 53.636 52.037 0.136 0.000 0.661 491 A CB -1.010 18.072 19.000 0.136 0.000 0.801 491 A HN 0.728 nan 8.150 nan 0.000 0.452 492 N N -0.956 117.808 118.700 0.107 0.000 2.362 492 N HA 0.252 4.991 4.740 -0.001 0.000 0.204 492 N C 1.007 176.559 175.510 0.070 0.000 1.166 492 N CA 1.132 54.222 53.050 0.066 0.000 0.831 492 N CB -0.201 38.304 38.487 0.030 0.000 1.008 492 N HN 0.629 nan 8.380 nan 0.000 0.472 493 G N 0.328 109.175 108.800 0.078 0.000 2.454 493 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.225 493 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.225 493 G C -0.009 174.927 174.900 0.059 0.000 1.138 493 G CA 0.048 45.181 45.100 0.054 0.000 0.667 493 G HN 0.574 nan 8.290 nan 0.000 0.512 494 N N 3.229 121.988 118.700 0.098 0.000 2.345 494 N HA 0.385 5.124 4.740 -0.001 0.000 0.243 494 N C -2.257 173.305 175.510 0.087 0.000 1.246 494 N CA 0.125 53.245 53.050 0.118 0.000 0.863 494 N CB 0.901 39.496 38.487 0.179 0.000 1.096 494 N HN 0.350 nan 8.380 nan 0.000 0.446 495 P HA 0.249 nan 4.420 nan 0.000 0.283 495 P C -0.692 176.549 177.300 -0.097 0.000 1.271 495 P CA -0.294 62.763 63.100 -0.071 0.000 0.841 495 P CB 1.037 32.715 31.700 -0.037 0.000 1.122 496 I N 2.258 122.645 120.570 -0.304 0.000 2.291 496 I HA 0.188 4.357 4.170 -0.001 0.000 0.292 496 I C 0.602 176.665 176.117 -0.091 0.000 1.064 496 I CA -0.308 60.750 61.300 -0.402 0.000 1.269 496 I CB 0.250 37.743 38.000 -0.846 0.000 1.418 496 I HN 0.089 nan 8.210 nan 0.000 0.485 497 M N 6.316 125.947 119.600 0.051 0.000 2.359 497 M HA 0.261 4.740 4.480 -0.001 0.000 0.322 497 M C -0.725 175.710 176.300 0.225 0.000 1.166 497 M CA -0.585 54.792 55.300 0.127 0.000 1.067 497 M CB 1.135 33.796 32.600 0.101 0.000 1.523 497 M HN 0.349 nan 8.290 nan 0.000 0.467 498 Y N 1.253 121.625 120.300 0.119 0.000 2.426 498 Y HA 0.520 5.069 4.550 -0.001 0.000 0.325 498 Y C 0.398 176.308 175.900 0.016 0.000 0.989 498 Y CA 0.334 58.475 58.100 0.069 0.000 1.284 498 Y CB 0.538 39.057 38.460 0.098 0.000 1.104 498 Y HN 1.017 nan 8.280 nan 0.000 0.481 499 A N 4.216 126.907 122.820 -0.216 0.000 5.122 499 A HA -0.395 3.924 4.320 -0.001 0.000 0.315 499 A C 1.088 178.659 177.584 -0.022 0.000 1.926 499 A CA 1.966 53.890 52.037 -0.188 0.000 0.712 499 A CB -1.603 17.233 19.000 -0.274 0.000 1.325 499 A HN 0.701 nan 8.150 nan 0.000 0.371 500 N N 0.077 118.793 118.700 0.026 0.000 2.254 500 N HA 0.203 4.943 4.740 -0.001 0.000 0.190 500 N C 0.447 176.028 175.510 0.117 0.000 1.107 500 N CA 1.004 54.092 53.050 0.063 0.000 0.869 500 N CB 0.526 39.037 38.487 0.040 0.000 0.983 500 N HN 0.766 nan 8.380 nan 0.000 0.487 501 S N 0.229 116.054 115.700 0.210 0.000 2.565 501 S HA 0.224 4.693 4.470 -0.001 0.000 0.274 501 S C 0.987 175.709 174.600 0.203 0.000 1.309 501 S CA -0.279 58.067 58.200 0.243 0.000 1.043 501 S CB 1.227 64.674 63.200 0.412 0.000 0.939 501 S HN 0.023 nan 8.310 nan 0.000 0.504 502 K N 2.230 122.699 120.400 0.114 0.000 2.404 502 K HA 0.315 4.634 4.320 -0.001 0.000 0.194 502 K C 0.755 177.371 176.600 0.028 0.000 1.023 502 K CA 0.418 56.742 56.287 0.062 0.000 1.094 502 K CB 0.151 32.667 32.500 0.027 0.000 0.841 502 K HN 0.892 nan 8.250 nan 0.000 0.523 503 G N -0.236 108.576 108.800 0.020 0.000 2.354 503 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.582 503 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.582 503 G C -0.082 174.614 174.900 -0.341 0.000 1.316 503 G CA -0.407 44.590 45.100 -0.173 0.000 0.995 503 G HN 0.075 nan 8.290 nan 0.000 0.573 504 T N -2.918 111.279 114.554 -0.594 0.000 1.730 504 T HA 0.833 5.183 4.350 -0.001 0.000 0.172 504 T C 1.246 175.450 174.700 -0.827 0.000 0.692 504 T CA 1.005 62.742 62.100 -0.606 0.000 1.059 504 T CB 0.829 69.306 68.868 -0.652 0.000 3.166 504 T HN 2.183 nan 8.240 nan 0.000 0.409 505 G N 0.942 109.225 108.800 -0.860 0.000 3.175 505 G HA2 0.604 4.563 3.960 -0.001 0.000 0.153 505 G HA3 0.604 4.563 3.960 -0.001 0.000 0.153 505 G C -0.150 174.261 174.900 -0.815 0.000 1.216 505 G CA -0.876 43.524 45.100 -1.166 0.000 0.943 505 G HN 0.587 nan 8.290 nan 0.000 0.611 506 M N 0.760 120.107 119.600 -0.422 0.000 2.197 506 M HA 0.551 5.030 4.480 -0.001 0.000 0.305 506 M C 0.194 176.352 176.300 -0.236 0.000 1.162 506 M CA 0.075 55.245 55.300 -0.217 0.000 1.099 506 M CB 0.815 33.391 32.600 -0.040 0.000 1.430 506 M HN 0.762 nan 8.290 nan 0.000 0.481 507 M N -0.545 118.956 119.600 -0.165 0.000 2.918 507 M HA 0.404 4.883 4.480 -0.001 0.000 0.272 507 M C -0.924 175.316 176.300 -0.099 0.000 1.082 507 M CA -0.872 54.331 55.300 -0.161 0.000 0.799 507 M CB 1.639 34.094 32.600 -0.242 0.000 1.659 507 M HN 0.675 nan 8.290 nan 0.000 0.533 508 T N -0.307 114.197 114.554 -0.083 0.000 2.816 508 T HA 0.371 4.720 4.350 -0.001 0.000 0.282 508 T C 0.853 175.495 174.700 -0.096 0.000 0.993 508 T CA -0.713 61.340 62.100 -0.077 0.000 0.994 508 T CB 1.149 69.975 68.868 -0.069 0.000 1.025 508 T HN 0.704 nan 8.240 nan 0.000 0.529 509 L N 2.215 123.350 121.223 -0.145 0.000 1.990 509 L HA 0.077 4.416 4.340 -0.001 0.000 0.213 509 L C 2.684 179.452 176.870 -0.171 0.000 1.072 509 L CA 2.659 57.349 54.840 -0.250 0.000 0.755 509 L CB -1.791 40.077 42.059 -0.318 0.000 0.889 509 L HN 1.021 nan 8.230 nan 0.000 0.432 510 G N -0.829 107.911 108.800 -0.101 0.000 2.624 510 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.221 510 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.221 510 G C 1.473 176.398 174.900 0.043 0.000 1.169 510 G CA 1.265 46.347 45.100 -0.029 0.000 0.771 510 G HN 0.643 nan 8.290 nan 0.000 0.598 511 E N 0.465 120.702 120.200 0.061 0.000 2.158 511 E HA 0.253 4.602 4.350 -0.001 0.000 0.191 511 E C 2.626 179.401 176.600 0.293 0.000 0.982 511 E CA 1.071 57.588 56.400 0.195 0.000 0.823 511 E CB -0.342 29.421 29.700 0.104 0.000 0.766 511 E HN 0.341 nan 8.360 nan 0.000 0.468 512 A N 1.231 124.146 122.820 0.157 0.000 1.858 512 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 512 A C 2.214 179.941 177.584 0.239 0.000 1.190 512 A CA 1.432 53.603 52.037 0.224 0.000 0.617 512 A CB -0.803 18.224 19.000 0.044 0.000 0.827 512 A HN 0.349 nan 8.150 nan 0.000 0.443 513 L N -0.390 120.897 121.223 0.107 0.000 2.027 513 L HA -0.215 4.124 4.340 -0.001 0.000 0.206 513 L C 2.352 179.301 176.870 0.131 0.000 1.074 513 L CA 1.847 56.763 54.840 0.126 0.000 0.745 513 L CB -0.550 41.534 42.059 0.042 0.000 0.898 513 L HN 0.511 nan 8.230 nan 0.000 0.433 514 N N -1.644 117.133 118.700 0.129 0.000 2.188 514 N HA -0.191 4.549 4.740 -0.001 0.000 0.184 514 N C 1.595 177.084 175.510 -0.036 0.000 1.018 514 N CA 1.004 54.082 53.050 0.047 0.000 0.858 514 N CB -0.084 38.419 38.487 0.027 0.000 0.989 514 N HN 0.241 nan 8.380 nan 0.000 0.426 515 Y N 0.359 120.657 120.300 -0.003 0.000 2.490 515 Y HA 0.119 4.668 4.550 -0.001 0.000 0.285 515 Y C 1.253 177.086 175.900 -0.112 0.000 1.117 515 Y CA 0.194 58.193 58.100 -0.168 0.000 1.262 515 Y CB 0.221 38.376 38.460 -0.508 0.000 1.043 515 Y HN -0.137 nan 8.280 nan 0.000 0.553 516 S N -0.809 114.978 115.700 0.145 0.000 3.812 516 S HA -0.213 4.256 4.470 -0.001 0.000 0.341 516 S C -0.311 174.441 174.600 0.254 0.000 1.057 516 S CA -0.178 58.157 58.200 0.224 0.000 1.015 516 S CB -1.728 61.604 63.200 0.219 0.000 0.893 516 S HN 0.479 nan 8.310 nan 0.000 0.476 517 W N 1.948 123.288 121.300 0.065 0.000 2.257 517 W HA 0.185 4.844 4.660 -0.001 0.000 0.337 517 W C 1.419 178.020 176.519 0.138 0.000 1.321 517 W CA -0.267 57.008 57.345 -0.117 0.000 1.267 517 W CB 0.240 29.585 29.460 -0.192 0.000 1.187 517 W HN 0.322 nan 8.180 nan 0.000 0.565 518 N N 2.176 121.157 118.700 0.468 0.000 2.250 518 N HA -0.114 4.625 4.740 -0.001 0.000 0.181 518 N C 1.659 177.319 175.510 0.250 0.000 1.017 518 N CA 1.136 54.379 53.050 0.322 0.000 0.866 518 N CB -0.192 38.464 38.487 0.281 0.000 0.985 518 N HN 0.473 nan 8.380 nan 0.000 0.429 519 I N 1.596 122.294 120.570 0.214 0.000 2.163 519 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 519 I C -0.786 175.511 176.117 0.300 0.000 1.085 519 I CA 1.286 62.669 61.300 0.138 0.000 1.347 519 I CB -1.117 36.923 38.000 0.067 0.000 1.044 519 I HN 0.074 nan 8.210 nan 0.000 0.408 520 P HA -0.155 nan 4.420 nan 0.000 0.219 520 P C 1.214 178.768 177.300 0.423 0.000 1.146 520 P CA 1.665 65.018 63.100 0.422 0.000 0.808 520 P CB -0.003 31.901 31.700 0.340 0.000 0.779 521 A N -1.420 121.594 122.820 0.323 0.000 1.903 521 A HA -0.154 4.166 4.320 -0.001 0.000 0.213 521 A C 2.205 179.842 177.584 0.089 0.000 1.185 521 A CA 0.875 52.959 52.037 0.080 0.000 0.628 521 A CB -1.810 17.164 19.000 -0.043 0.000 0.830 521 A HN 0.124 nan 8.150 nan 0.000 0.446 522 Y N -0.370 119.944 120.300 0.024 0.000 2.062 522 Y HA -0.358 4.191 4.550 -0.001 0.000 0.276 522 Y C 2.073 177.979 175.900 0.011 0.000 1.189 522 Y CA 2.179 60.253 58.100 -0.043 0.000 1.130 522 Y CB -0.816 37.501 38.460 -0.238 0.000 0.959 522 Y HN 0.452 nan 8.280 nan 0.000 0.499 523 W N -0.069 121.098 121.300 -0.220 0.000 2.392 523 W HA -0.139 4.520 4.660 -0.001 0.000 0.279 523 W C 2.431 178.863 176.519 -0.145 0.000 1.225 523 W CA 1.350 58.542 57.345 -0.255 0.000 1.233 523 W CB -0.279 29.169 29.460 -0.020 0.000 1.122 523 W HN 0.019 nan 8.180 nan 0.000 0.561 524 T N -1.276 113.379 114.554 0.168 0.000 2.894 524 T HA -0.203 4.146 4.350 -0.001 0.000 0.258 524 T C 1.280 176.017 174.700 0.062 0.000 1.043 524 T CA 1.047 63.228 62.100 0.135 0.000 1.141 524 T CB -0.551 68.404 68.868 0.144 0.000 0.873 524 T HN 0.121 nan 8.240 nan 0.000 0.449 525 Y N 2.331 122.571 120.300 -0.101 0.000 2.163 525 Y HA 0.006 4.556 4.550 -0.001 0.000 0.288 525 Y C 2.705 178.549 175.900 -0.093 0.000 1.136 525 Y CA 1.139 59.180 58.100 -0.098 0.000 1.147 525 Y CB -0.150 38.253 38.460 -0.095 0.000 0.987 525 Y HN -0.120 nan 8.280 nan 0.000 0.509 526 R N 0.750 121.161 120.500 -0.149 0.000 2.103 526 R HA -0.272 4.067 4.340 -0.001 0.000 0.242 526 R C 2.396 178.631 176.300 -0.108 0.000 1.142 526 R CA 2.194 58.177 56.100 -0.195 0.000 0.960 526 R CB -0.792 29.297 30.300 -0.352 0.000 0.858 526 R HN 0.578 nan 8.270 nan 0.000 0.439 527 M N 0.491 120.069 119.600 -0.037 0.000 2.108 527 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 527 M C 2.077 178.317 176.300 -0.100 0.000 1.066 527 M CA 1.648 56.933 55.300 -0.025 0.000 1.107 527 M CB -0.104 32.511 32.600 0.025 0.000 1.356 527 M HN 0.162 nan 8.290 nan 0.000 0.406 528 L N -0.076 121.038 121.223 -0.183 0.000 2.017 528 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 528 L C 2.742 179.454 176.870 -0.265 0.000 1.073 528 L CA 1.083 55.786 54.840 -0.228 0.000 0.745 528 L CB -0.992 40.910 42.059 -0.262 0.000 0.894 528 L HN 0.270 nan 8.230 nan 0.000 0.432 529 R N 0.718 120.981 120.500 -0.395 0.000 2.136 529 R HA -0.240 4.099 4.340 -0.001 0.000 0.242 529 R C 2.102 178.328 176.300 -0.124 0.000 1.131 529 R CA 1.889 57.834 56.100 -0.260 0.000 0.937 529 R CB -1.013 29.133 30.300 -0.257 0.000 0.863 529 R HN 0.507 nan 8.270 nan 0.000 0.435 530 E N 0.434 120.578 120.200 -0.093 0.000 2.130 530 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 530 E C 1.285 177.864 176.600 -0.035 0.000 0.998 530 E CA 1.448 57.824 56.400 -0.040 0.000 0.806 530 E CB -0.201 29.493 29.700 -0.010 0.000 0.738 530 E HN 0.390 nan 8.360 nan 0.000 0.459 531 N N -0.291 118.382 118.700 -0.045 0.000 2.449 531 N HA 0.073 4.812 4.740 -0.001 0.000 0.191 531 N C 0.227 175.717 175.510 -0.033 0.000 1.161 531 N CA 0.695 53.729 53.050 -0.027 0.000 0.863 531 N CB 0.705 39.183 38.487 -0.015 0.000 0.980 531 N HN 0.188 nan 8.380 nan 0.000 0.458 532 G N 0.487 109.257 108.800 -0.051 0.000 2.412 532 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.297 532 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.297 532 G C 0.004 174.873 174.900 -0.051 0.000 0.965 532 G CA 0.172 45.239 45.100 -0.054 0.000 1.134 532 G HN 0.187 nan 8.290 nan 0.000 0.511 533 V N 0.069 119.942 119.914 -0.069 0.000 2.715 533 V HA 0.129 4.248 4.120 -0.001 0.000 0.299 533 V C 1.111 177.180 176.094 -0.042 0.000 1.054 533 V CA -0.064 62.213 62.300 -0.040 0.000 1.077 533 V CB 1.459 33.250 31.823 -0.053 0.000 0.972 533 V HN 0.455 nan 8.190 nan 0.000 0.484 534 D N 3.544 123.948 120.400 0.006 0.000 2.597 534 D HA 0.072 4.711 4.640 -0.001 0.000 0.228 534 D C 0.879 177.200 176.300 0.035 0.000 1.120 534 D CA 0.252 54.246 54.000 -0.009 0.000 1.083 534 D CB 0.397 41.193 40.800 -0.006 0.000 1.116 534 D HN 0.305 nan 8.370 nan 0.000 0.487 535 V N 2.992 122.861 119.914 -0.074 0.000 2.255 535 V HA -0.202 3.917 4.120 -0.001 0.000 0.243 535 V C 2.563 178.553 176.094 -0.174 0.000 1.038 535 V CA 1.404 63.662 62.300 -0.069 0.000 1.008 535 V CB -0.477 31.321 31.823 -0.042 0.000 0.645 535 V HN 0.495 nan 8.190 nan 0.000 0.449 536 K N 0.132 120.132 120.400 -0.666 0.000 2.117 536 K HA -0.318 4.002 4.320 -0.001 0.000 0.215 536 K C 2.054 178.549 176.600 -0.176 0.000 1.053 536 K CA 2.275 58.158 56.287 -0.674 0.000 0.935 536 K CB -0.826 31.273 32.500 -0.667 0.000 0.719 536 K HN 0.545 nan 8.250 nan 0.000 0.460 537 G N -0.509 108.218 108.800 -0.123 0.000 2.442 537 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 537 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 537 G C 1.213 176.047 174.900 -0.109 0.000 1.141 537 G CA 1.277 46.318 45.100 -0.099 0.000 0.763 537 G HN 0.435 nan 8.290 nan 0.000 0.554 538 Y N 0.212 120.408 120.300 -0.173 0.000 2.114 538 Y HA -0.114 4.435 4.550 -0.001 0.000 0.284 538 Y C 3.194 179.018 175.900 -0.127 0.000 1.143 538 Y CA 1.167 59.138 58.100 -0.215 0.000 1.135 538 Y CB -0.175 38.120 38.460 -0.276 0.000 0.980 538 Y HN 0.053 nan 8.280 nan 0.000 0.499 539 M N 0.097 119.784 119.600 0.144 0.000 2.132 539 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 539 M C 1.776 178.198 176.300 0.204 0.000 1.065 539 M CA 1.571 56.998 55.300 0.212 0.000 1.122 539 M CB -1.091 31.655 32.600 0.244 0.000 1.365 539 M HN 0.389 nan 8.290 nan 0.000 0.411 540 E N 0.509 120.772 120.200 0.105 0.000 2.204 540 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 540 E C 1.919 178.460 176.600 -0.098 0.000 0.989 540 E CA 0.693 57.113 56.400 0.033 0.000 0.824 540 E CB -0.223 29.491 29.700 0.022 0.000 0.756 540 E HN 0.553 nan 8.360 nan 0.000 0.477 541 K N 0.358 120.659 120.400 -0.166 0.000 2.211 541 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 541 K C 1.717 177.926 176.600 -0.651 0.000 1.050 541 K CA 0.909 57.007 56.287 -0.315 0.000 0.945 541 K CB 0.035 32.352 32.500 -0.305 0.000 0.732 541 K HN 0.128 nan 8.250 nan 0.000 0.451 542 M N -0.571 118.741 119.600 -0.480 0.000 2.453 542 M HA 0.133 4.612 4.480 -0.001 0.000 0.239 542 M C 0.622 176.715 176.300 -0.344 0.000 1.151 542 M CA 0.246 55.135 55.300 -0.685 0.000 0.989 542 M CB 1.051 33.650 32.600 -0.002 0.000 1.548 542 M HN 0.333 nan 8.290 nan 0.000 0.479 543 G N 0.153 108.818 108.800 -0.225 0.000 2.159 543 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.256 543 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.256 543 G C -0.275 174.586 174.900 -0.064 0.000 0.977 543 G CA -0.336 44.722 45.100 -0.069 0.000 0.652 543 G HN 0.471 nan 8.290 nan 0.000 0.531 544 Y N 0.475 120.798 120.300 0.039 0.000 2.309 544 Y HA 0.503 5.052 4.550 -0.001 0.000 0.327 544 Y C 1.010 176.941 175.900 0.051 0.000 1.172 544 Y CA -0.135 57.995 58.100 0.050 0.000 1.280 544 Y CB 0.920 39.411 38.460 0.051 0.000 1.234 544 Y HN 0.166 nan 8.280 nan 0.000 0.512 545 E N 3.780 124.094 120.200 0.190 0.000 2.103 545 E HA 0.382 4.731 4.350 -0.001 0.000 0.254 545 E C -1.230 175.397 176.600 0.046 0.000 0.940 545 E CA -0.105 56.360 56.400 0.108 0.000 0.771 545 E CB 0.306 30.044 29.700 0.062 0.000 1.153 545 E HN 0.435 nan 8.360 nan 0.000 0.428 546 I N 4.344 124.915 120.570 0.001 0.000 2.433 546 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 546 I C -1.423 174.569 176.117 -0.208 0.000 1.001 546 I CA -1.851 59.315 61.300 -0.223 0.000 1.119 546 I CB 1.764 39.404 38.000 -0.600 0.000 1.289 546 I HN 0.382 nan 8.210 nan 0.000 0.438 547 P HA 0.018 nan 4.420 nan 0.000 0.230 547 P C 0.153 177.410 177.300 -0.072 0.000 1.168 547 P CA 0.899 63.957 63.100 -0.070 0.000 0.793 547 P CB 0.608 32.277 31.700 -0.051 0.000 0.851 548 E N -0.607 119.492 120.200 -0.168 0.000 2.460 548 E HA 0.184 4.533 4.350 -0.001 0.000 0.249 548 E C -0.667 175.862 176.600 -0.119 0.000 0.962 548 E CA -0.773 55.584 56.400 -0.072 0.000 0.787 548 E CB -0.220 29.452 29.700 -0.046 0.000 1.341 548 E HN -0.087 nan 8.360 nan 0.000 0.407 549 Y N 1.791 122.123 120.300 0.053 0.000 2.632 549 Y HA 0.152 4.701 4.550 -0.001 0.000 0.301 549 Y C 1.869 177.878 175.900 0.183 0.000 1.172 549 Y CA 1.204 59.368 58.100 0.106 0.000 1.328 549 Y CB 0.634 39.177 38.460 0.139 0.000 1.016 549 Y HN 0.634 nan 8.280 nan 0.000 0.529 550 G N -0.799 108.122 108.800 0.202 0.000 3.126 550 G HA2 0.080 4.039 3.960 -0.001 0.000 0.224 550 G HA3 0.080 4.039 3.960 -0.001 0.000 0.224 550 G C 0.470 175.470 174.900 0.167 0.000 1.142 550 G CA -0.218 45.005 45.100 0.205 0.000 0.759 550 G HN 0.017 nan 8.290 nan 0.000 0.550 551 I N 1.877 122.499 120.570 0.087 0.000 2.906 551 I HA -0.062 4.107 4.170 -0.001 0.000 0.301 551 I C 1.280 177.450 176.117 0.089 0.000 1.221 551 I CA 0.358 61.672 61.300 0.023 0.000 1.435 551 I CB 0.296 38.252 38.000 -0.073 0.000 1.345 551 I HN 0.320 nan 8.210 nan 0.000 0.558 552 E N 3.347 123.612 120.200 0.109 0.000 2.150 552 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 552 E C 1.505 178.259 176.600 0.257 0.000 0.985 552 E CA 1.366 57.927 56.400 0.269 0.000 0.814 552 E CB 0.132 30.072 29.700 0.401 0.000 0.752 552 E HN 0.778 nan 8.360 nan 0.000 0.466 553 S N 0.392 116.140 115.700 0.081 0.000 2.710 553 S HA 0.039 4.508 4.470 -0.001 0.000 0.224 553 S C 1.548 176.110 174.600 -0.063 0.000 0.948 553 S CA -0.244 57.994 58.200 0.063 0.000 0.949 553 S CB 0.065 63.228 63.200 -0.061 0.000 0.778 553 S HN 0.058 nan 8.310 nan 0.000 0.498 554 L N 2.976 124.094 121.223 -0.176 0.000 1.970 554 L HA 0.061 4.401 4.340 -0.001 0.000 0.212 554 L C -0.858 175.812 176.870 -0.334 0.000 1.071 554 L CA 1.962 56.602 54.840 -0.334 0.000 0.751 554 L CB -1.346 40.364 42.059 -0.582 0.000 0.889 554 L HN 0.171 nan 8.230 nan 0.000 0.432 555 P HA -0.209 nan 4.420 nan 0.000 0.216 555 P C 1.488 178.701 177.300 -0.145 0.000 1.150 555 P CA 1.829 64.767 63.100 -0.270 0.000 0.843 555 P CB -0.232 31.344 31.700 -0.206 0.000 0.787 556 M N -1.745 117.816 119.600 -0.065 0.000 2.659 556 M HA 0.258 4.738 4.480 -0.001 0.000 0.243 556 M C 1.261 177.531 176.300 -0.050 0.000 1.111 556 M CA 0.999 56.291 55.300 -0.013 0.000 1.070 556 M CB -1.125 31.517 32.600 0.071 0.000 1.525 556 M HN 0.042 nan 8.290 nan 0.000 0.517 557 G N -0.404 108.328 108.800 -0.114 0.000 2.132 557 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.234 557 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.234 557 G C 0.380 175.213 174.900 -0.112 0.000 0.989 557 G CA -0.319 44.700 45.100 -0.136 0.000 0.676 557 G HN 0.766 nan 8.290 nan 0.000 0.522 558 G N -1.162 107.573 108.800 -0.109 0.000 2.442 558 G HA2 0.556 4.515 3.960 -0.001 0.000 0.249 558 G HA3 0.556 4.515 3.960 -0.001 0.000 0.249 558 G C 1.447 176.263 174.900 -0.140 0.000 1.263 558 G CA 1.257 46.291 45.100 -0.111 0.000 0.846 558 G HN 1.866 nan 8.290 nan 0.000 0.555 559 G N 0.338 109.065 108.800 -0.122 0.000 2.162 559 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 559 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 559 G C 0.271 175.076 174.900 -0.158 0.000 0.976 559 G CA 0.600 45.618 45.100 -0.137 0.000 0.655 559 G HN 0.903 nan 8.290 nan 0.000 0.533 560 I N -0.580 119.902 120.570 -0.145 0.000 2.608 560 I HA 0.675 4.844 4.170 -0.001 0.000 0.295 560 I C -0.324 175.734 176.117 -0.098 0.000 1.049 560 I CA -0.759 60.452 61.300 -0.150 0.000 1.063 560 I CB 2.101 39.981 38.000 -0.200 0.000 1.248 560 I HN 0.043 nan 8.210 nan 0.000 0.424 561 E N 4.252 124.413 120.200 -0.066 0.000 2.291 561 E HA 0.571 4.921 4.350 -0.001 0.000 0.276 561 E C -1.420 175.176 176.600 -0.007 0.000 0.896 561 E CA -0.544 55.839 56.400 -0.028 0.000 0.774 561 E CB 3.374 33.066 29.700 -0.013 0.000 1.227 561 E HN 0.528 nan 8.360 nan 0.000 0.413 562 V N -0.681 119.237 119.914 0.008 0.000 3.102 562 V HA 0.718 4.837 4.120 -0.001 0.000 0.312 562 V C 0.099 176.255 176.094 0.104 0.000 1.135 562 V CA -0.889 61.434 62.300 0.038 0.000 1.022 562 V CB 1.527 33.342 31.823 -0.013 0.000 1.056 562 V HN 0.740 nan 8.190 nan 0.000 0.436 563 T N -0.943 113.664 114.554 0.089 0.000 2.902 563 T HA 0.502 4.851 4.350 -0.001 0.000 0.280 563 T C 1.037 175.853 174.700 0.193 0.000 0.992 563 T CA 0.053 62.196 62.100 0.072 0.000 1.015 563 T CB 1.512 70.388 68.868 0.013 0.000 1.044 563 T HN 0.692 nan 8.240 nan 0.000 0.520 564 V N 1.618 121.615 119.914 0.137 0.000 2.343 564 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 564 V C 3.078 179.247 176.094 0.126 0.000 1.051 564 V CA 2.284 64.741 62.300 0.262 0.000 1.036 564 V CB -1.634 30.239 31.823 0.083 0.000 0.654 564 V HN 1.077 nan 8.190 nan 0.000 0.451 565 A N 0.181 122.931 122.820 -0.116 0.000 1.877 565 A HA -0.298 4.021 4.320 -0.001 0.000 0.216 565 A C 2.216 179.799 177.584 -0.002 0.000 1.186 565 A CA 2.183 54.110 52.037 -0.185 0.000 0.620 565 A CB -0.563 18.164 19.000 -0.455 0.000 0.822 565 A HN 0.593 nan 8.150 nan 0.000 0.443 566 Q N -0.721 119.099 119.800 0.034 0.000 2.167 566 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 566 Q C 1.816 177.867 176.000 0.084 0.000 0.970 566 Q CA 2.286 58.096 55.803 0.011 0.000 0.855 566 Q CB -0.669 28.028 28.738 -0.069 0.000 0.911 566 Q HN 0.849 nan 8.270 nan 0.000 0.438 567 H N -1.180 117.940 119.070 0.085 0.000 2.403 567 H HA -0.025 4.530 4.556 -0.001 0.000 0.298 567 H C 1.229 176.736 175.328 0.298 0.000 1.059 567 H CA 1.309 57.486 56.048 0.215 0.000 1.363 567 H CB 0.420 30.290 29.762 0.179 0.000 1.410 567 H HN 0.369 nan 8.280 nan 0.000 0.528 568 T N 0.845 115.547 114.554 0.247 0.000 2.778 568 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 568 T C 1.839 176.666 174.700 0.210 0.000 1.050 568 T CA 1.351 63.559 62.100 0.181 0.000 1.137 568 T CB -0.297 68.650 68.868 0.131 0.000 0.860 568 T HN 0.379 nan 8.240 nan 0.000 0.468 569 N N 0.871 119.686 118.700 0.191 0.000 2.309 569 N HA -0.018 4.722 4.740 -0.001 0.000 0.182 569 N C 2.002 177.682 175.510 0.283 0.000 1.018 569 N CA 1.106 54.274 53.050 0.197 0.000 0.876 569 N CB -0.464 38.127 38.487 0.175 0.000 0.972 569 N HN 0.492 nan 8.380 nan 0.000 0.434 570 G N -1.708 107.286 108.800 0.323 0.000 2.494 570 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 570 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 570 G C 1.114 176.087 174.900 0.121 0.000 1.140 570 G CA 0.148 45.468 45.100 0.367 0.000 0.801 570 G HN 0.300 nan 8.290 nan 0.000 0.536 571 Y N 0.325 120.700 120.300 0.124 0.000 2.395 571 Y HA -0.025 4.524 4.550 -0.001 0.000 0.293 571 Y C 2.926 178.896 175.900 0.117 0.000 1.123 571 Y CA 1.088 59.228 58.100 0.066 0.000 1.227 571 Y CB 0.015 38.470 38.460 -0.008 0.000 1.012 571 Y HN 0.170 nan 8.280 nan 0.000 0.552 572 Q N 0.510 120.457 119.800 0.246 0.000 2.077 572 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 572 Q C 1.717 177.838 176.000 0.202 0.000 0.989 572 Q CA 2.518 58.447 55.803 0.210 0.000 0.853 572 Q CB -0.518 28.323 28.738 0.172 0.000 0.907 572 Q HN 0.420 nan 8.270 nan 0.000 0.418 573 T N 2.355 117.045 114.554 0.226 0.000 2.607 573 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 573 T C 2.107 176.914 174.700 0.177 0.000 1.049 573 T CA 1.897 64.146 62.100 0.248 0.000 1.162 573 T CB -0.421 68.662 68.868 0.359 0.000 0.863 573 T HN 0.282 nan 8.240 nan 0.000 0.424 574 L N 0.789 122.049 121.223 0.062 0.000 2.083 574 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 574 L C 2.953 179.844 176.870 0.035 0.000 1.083 574 L CA 1.208 56.016 54.840 -0.054 0.000 0.752 574 L CB -0.623 41.308 42.059 -0.214 0.000 0.899 574 L HN 0.246 nan 8.230 nan 0.000 0.433 575 A N -0.471 122.418 122.820 0.115 0.000 2.066 575 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 575 A C 1.564 179.329 177.584 0.301 0.000 1.157 575 A CA 1.134 53.313 52.037 0.237 0.000 0.670 575 A CB -0.501 18.686 19.000 0.311 0.000 0.804 575 A HN 0.415 nan 8.150 nan 0.000 0.453 576 N N 1.187 120.016 118.700 0.216 0.000 2.714 576 N HA 0.055 4.795 4.740 -0.001 0.000 0.298 576 N C -0.540 175.071 175.510 0.168 0.000 1.298 576 N CA -0.213 52.955 53.050 0.196 0.000 1.007 576 N CB -0.808 37.795 38.487 0.194 0.000 1.318 576 N HN 0.244 nan 8.380 nan 0.000 0.516 577 N N 0.562 119.367 118.700 0.174 0.000 2.716 577 N HA -0.207 4.532 4.740 -0.001 0.000 0.250 577 N C 0.873 176.464 175.510 0.135 0.000 1.033 577 N CA 1.376 54.510 53.050 0.139 0.000 0.727 577 N CB -1.464 37.099 38.487 0.127 0.000 0.950 577 N HN 0.669 nan 8.380 nan 0.000 0.541 578 G N -2.997 105.897 108.800 0.157 0.000 2.199 578 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.254 578 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.254 578 G C -0.031 174.995 174.900 0.209 0.000 0.982 578 G CA 0.240 45.477 45.100 0.228 0.000 0.632 578 G HN 0.495 nan 8.290 nan 0.000 0.529 579 V N 1.660 121.657 119.914 0.138 0.000 2.364 579 V HA 0.524 4.643 4.120 -0.001 0.000 0.272 579 V C 0.195 176.297 176.094 0.014 0.000 1.036 579 V CA -0.893 61.441 62.300 0.056 0.000 0.880 579 V CB 0.950 32.765 31.823 -0.012 0.000 0.991 579 V HN 0.386 nan 8.190 nan 0.000 0.460 580 Y N 5.629 125.859 120.300 -0.118 0.000 2.309 580 Y HA 0.457 5.006 4.550 -0.001 0.000 0.327 580 Y C 0.073 175.827 175.900 -0.243 0.000 1.172 580 Y CA -0.127 57.924 58.100 -0.081 0.000 1.280 580 Y CB 0.573 39.025 38.460 -0.014 0.000 1.234 580 Y HN 0.623 nan 8.280 nan 0.000 0.512 581 H N 5.138 123.952 119.070 -0.426 0.000 2.679 581 H HA 0.189 4.744 4.556 -0.001 0.000 0.360 581 H C -1.122 173.759 175.328 -0.745 0.000 1.105 581 H CA -0.827 54.988 56.048 -0.388 0.000 1.196 581 H CB 1.991 31.712 29.762 -0.068 0.000 1.636 581 H HN 0.753 nan 8.280 nan 0.000 0.531 582 Q N 2.721 122.259 119.800 -0.437 0.000 2.327 582 Q HA 0.138 4.477 4.340 -0.001 0.000 0.254 582 Q C -0.338 175.687 176.000 0.043 0.000 0.952 582 Q CA -0.767 54.828 55.803 -0.347 0.000 0.884 582 Q CB 0.820 29.576 28.738 0.031 0.000 1.224 582 Q HN 0.581 nan 8.270 nan 0.000 0.422 583 K N 3.352 123.790 120.400 0.062 0.000 2.524 583 K HA -0.026 4.293 4.320 -0.001 0.000 0.279 583 K C -0.756 176.005 176.600 0.268 0.000 0.993 583 K CA 0.310 56.689 56.287 0.153 0.000 1.030 583 K CB 0.192 32.757 32.500 0.110 0.000 0.891 583 K HN 0.687 nan 8.250 nan 0.000 0.488 584 H N -0.207 118.804 119.070 -0.099 0.000 3.085 584 H HA 0.143 4.699 4.556 -0.001 0.000 0.356 584 H C -0.627 174.648 175.328 -0.088 0.000 1.178 584 H CA -1.008 54.969 56.048 -0.118 0.000 1.214 584 H CB 1.035 30.597 29.762 -0.334 0.000 1.881 584 H HN 0.397 nan 8.280 nan 0.000 0.538 585 V N 1.578 121.455 119.914 -0.062 0.000 3.085 585 V HA 0.211 4.330 4.120 -0.001 0.000 0.245 585 V C 0.191 176.250 176.094 -0.059 0.000 1.114 585 V CA 0.475 62.724 62.300 -0.086 0.000 1.108 585 V CB -0.001 31.791 31.823 -0.051 0.000 0.798 585 V HN 0.501 nan 8.190 nan 0.000 0.471 586 I N 1.926 122.514 120.570 0.029 0.000 2.440 586 I HA 0.380 4.549 4.170 -0.001 0.000 0.294 586 I C 1.373 177.603 176.117 0.190 0.000 0.995 586 I CA 0.744 62.096 61.300 0.087 0.000 1.306 586 I CB 1.355 39.431 38.000 0.127 0.000 1.407 586 I HN 0.438 nan 8.210 nan 0.000 0.501 587 S N 4.249 120.039 115.700 0.149 0.000 2.524 587 S HA 0.258 4.727 4.470 -0.001 0.000 0.222 587 S C 0.436 175.112 174.600 0.127 0.000 1.040 587 S CA -0.224 58.083 58.200 0.179 0.000 0.915 587 S CB 0.648 63.920 63.200 0.120 0.000 0.831 587 S HN 0.651 nan 8.310 nan 0.000 0.492 588 K N 0.146 120.620 120.400 0.124 0.000 2.562 588 K HA 0.623 4.943 4.320 -0.001 0.000 0.267 588 K C -2.287 174.385 176.600 0.120 0.000 0.938 588 K CA -0.717 55.610 56.287 0.067 0.000 0.840 588 K CB 1.563 34.075 32.500 0.019 0.000 1.390 588 K HN 0.241 nan 8.250 nan 0.000 0.428 589 I N 2.672 123.317 120.570 0.125 0.000 2.533 589 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 589 I C -0.910 175.246 176.117 0.065 0.000 1.056 589 I CA -0.686 60.672 61.300 0.097 0.000 1.057 589 I CB 2.298 40.346 38.000 0.081 0.000 1.240 589 I HN 0.624 nan 8.210 nan 0.000 0.423 590 E N 3.703 123.963 120.200 0.100 0.000 2.288 590 E HA 0.707 5.056 4.350 -0.001 0.000 0.268 590 E C -0.862 175.822 176.600 0.140 0.000 0.885 590 E CA -0.918 55.525 56.400 0.072 0.000 0.767 590 E CB 2.521 32.239 29.700 0.029 0.000 1.220 590 E HN 0.663 nan 8.360 nan 0.000 0.427 591 A N 1.324 124.169 122.820 0.042 0.000 2.340 591 A HA 0.490 4.809 4.320 -0.001 0.000 0.268 591 A C 1.243 178.722 177.584 -0.174 0.000 1.100 591 A CA 0.363 52.293 52.037 -0.178 0.000 0.803 591 A CB 0.505 19.431 19.000 -0.122 0.000 1.043 591 A HN 0.825 nan 8.150 nan 0.000 0.488 592 A N 1.341 123.999 122.820 -0.271 0.000 2.183 592 A HA -0.241 4.079 4.320 -0.001 0.000 0.224 592 A C 1.155 178.685 177.584 -0.089 0.000 1.169 592 A CA 2.463 54.410 52.037 -0.149 0.000 0.674 592 A CB -0.607 18.301 19.000 -0.154 0.000 0.812 592 A HN 0.943 nan 8.150 nan 0.000 0.481 593 D N -4.028 116.324 120.400 -0.079 0.000 2.479 593 D HA 0.357 4.997 4.640 -0.001 0.000 0.218 593 D C 1.026 177.309 176.300 -0.028 0.000 1.177 593 D CA 0.769 54.742 54.000 -0.045 0.000 0.830 593 D CB -0.507 40.269 40.800 -0.040 0.000 1.014 593 D HN 0.884 nan 8.370 nan 0.000 0.503 594 G N 0.889 109.672 108.800 -0.029 0.000 2.217 594 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.246 594 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.246 594 G C 0.315 175.209 174.900 -0.011 0.000 0.990 594 G CA -0.137 44.954 45.100 -0.016 0.000 0.627 594 G HN 0.454 nan 8.290 nan 0.000 0.522 595 R N 0.083 120.577 120.500 -0.009 0.000 2.570 595 R HA 0.403 4.742 4.340 -0.001 0.000 0.277 595 R C 0.246 176.535 176.300 -0.019 0.000 1.039 595 R CA -0.118 55.983 56.100 0.002 0.000 1.065 595 R CB 1.074 31.393 30.300 0.031 0.000 0.964 595 R HN 0.079 nan 8.270 nan 0.000 0.428 596 V N 4.525 124.422 119.914 -0.027 0.000 2.408 596 V HA -0.003 4.116 4.120 -0.001 0.000 0.267 596 V C 1.087 177.102 176.094 -0.132 0.000 1.047 596 V CA 0.028 62.295 62.300 -0.056 0.000 0.937 596 V CB 1.460 33.256 31.823 -0.045 0.000 0.999 596 V HN 0.697 nan 8.190 nan 0.000 0.472 597 V N 5.392 125.171 119.914 -0.224 0.000 2.725 597 V HA 0.079 4.198 4.120 -0.001 0.000 0.247 597 V C 0.158 176.164 176.094 -0.146 0.000 1.058 597 V CA 1.021 63.010 62.300 -0.517 0.000 1.080 597 V CB -0.242 31.258 31.823 -0.539 0.000 0.713 597 V HN 0.819 nan 8.190 nan 0.000 0.465 598 Y N -0.414 119.796 120.300 -0.151 0.000 2.474 598 Y HA 0.577 5.127 4.550 -0.001 0.000 0.326 598 Y C -1.030 174.863 175.900 -0.010 0.000 1.160 598 Y CA -0.855 57.210 58.100 -0.058 0.000 1.056 598 Y CB 1.519 39.951 38.460 -0.047 0.000 1.330 598 Y HN 0.074 nan 8.280 nan 0.000 0.447 599 E N 4.895 124.423 120.200 -1.120 0.000 2.278 599 E HA 0.169 4.518 4.350 -0.001 0.000 0.272 599 E C -1.910 174.201 176.600 -0.815 0.000 0.890 599 E CA -1.027 54.928 56.400 -0.741 0.000 0.770 599 E CB 1.352 30.858 29.700 -0.324 0.000 1.212 599 E HN 0.633 nan 8.360 nan 0.000 0.415 600 Y N 2.751 122.681 120.300 -0.617 0.000 2.810 600 Y HA 0.143 4.693 4.550 -0.001 0.000 0.332 600 Y C -0.333 175.420 175.900 -0.245 0.000 1.243 600 Y CA 0.673 58.593 58.100 -0.301 0.000 1.537 600 Y CB 0.366 38.743 38.460 -0.139 0.000 1.265 600 Y HN 0.551 nan 8.280 nan 0.000 0.572 601 Q N 4.893 124.134 119.800 -0.932 0.000 2.341 601 Q HA 0.307 4.646 4.340 -0.001 0.000 0.268 601 Q C -0.909 174.568 176.000 -0.872 0.000 1.013 601 Q CA -0.686 54.714 55.803 -0.671 0.000 0.798 601 Q CB 0.890 29.434 28.738 -0.323 0.000 1.253 601 Q HN 0.774 nan 8.270 nan 0.000 0.457 602 D N 2.323 122.330 120.400 -0.654 0.000 2.479 602 D HA 0.343 4.982 4.640 -0.001 0.000 0.257 602 D C 0.193 176.397 176.300 -0.160 0.000 1.230 602 D CA 1.185 54.972 54.000 -0.354 0.000 0.912 602 D CB 0.610 41.370 40.800 -0.067 0.000 1.130 602 D HN 0.666 nan 8.370 nan 0.000 0.515 603 K N 4.736 125.077 120.400 -0.098 0.000 2.457 603 K HA 0.334 4.653 4.320 -0.001 0.000 0.226 603 K C -2.452 174.201 176.600 0.087 0.000 1.114 603 K CA -1.359 54.928 56.287 -0.000 0.000 1.089 603 K CB -0.062 32.438 32.500 0.000 0.000 1.739 603 K HN 0.403 nan 8.250 nan 0.000 0.473 604 P HA 0.402 nan 4.420 nan 0.000 0.271 604 P C -0.528 176.794 177.300 0.036 0.000 1.218 604 P CA -0.339 62.767 63.100 0.010 0.000 0.780 604 P CB 1.406 33.129 31.700 0.039 0.000 0.901 605 V N 2.219 122.157 119.914 0.041 0.000 2.737 605 V HA 0.106 4.225 4.120 -0.001 0.000 0.298 605 V C -0.338 175.766 176.094 0.017 0.000 1.163 605 V CA -0.608 61.713 62.300 0.035 0.000 0.925 605 V CB 1.904 33.765 31.823 0.063 0.000 1.037 605 V HN 0.459 nan 8.190 nan 0.000 0.433 606 Q N 3.013 122.806 119.800 -0.010 0.000 2.300 606 Q HA 0.324 4.663 4.340 -0.001 0.000 0.262 606 Q C 0.316 176.285 176.000 -0.052 0.000 1.109 606 Q CA 0.372 56.174 55.803 -0.001 0.000 0.905 606 Q CB 1.298 30.034 28.738 -0.002 0.000 1.280 606 Q HN 0.613 nan 8.270 nan 0.000 0.426 607 V N 4.444 124.335 119.914 -0.038 0.000 2.426 607 V HA 0.019 4.139 4.120 -0.001 0.000 0.242 607 V C 0.031 175.945 176.094 -0.299 0.000 1.036 607 V CA 0.866 63.022 62.300 -0.240 0.000 1.044 607 V CB -0.232 31.443 31.823 -0.247 0.000 0.688 607 V HN 0.658 nan 8.190 nan 0.000 0.462 608 Y N 0.310 120.658 120.300 0.080 0.000 2.446 608 Y HA 0.488 5.037 4.550 -0.001 0.000 0.338 608 Y C 0.877 176.830 175.900 0.087 0.000 1.055 608 Y CA -0.776 57.412 58.100 0.147 0.000 1.101 608 Y CB 1.480 40.021 38.460 0.136 0.000 1.221 608 Y HN 0.107 nan 8.280 nan 0.000 0.460 609 S N 2.039 117.883 115.700 0.240 0.000 2.576 609 S HA 0.041 4.511 4.470 -0.001 0.000 0.272 609 S C 0.958 175.645 174.600 0.146 0.000 1.352 609 S CA -0.778 57.514 58.200 0.153 0.000 1.021 609 S CB 0.828 64.104 63.200 0.126 0.000 0.887 609 S HN 0.715 nan 8.310 nan 0.000 0.542 610 K N 1.491 121.956 120.400 0.108 0.000 2.173 610 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 610 K C 2.288 178.934 176.600 0.077 0.000 1.046 610 K CA 1.620 57.961 56.287 0.090 0.000 0.929 610 K CB -1.291 31.253 32.500 0.074 0.000 0.720 610 K HN 0.761 nan 8.250 nan 0.000 0.453 611 A N 1.444 124.313 122.820 0.081 0.000 1.873 611 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 611 A C 2.430 180.050 177.584 0.060 0.000 1.186 611 A CA 2.095 54.173 52.037 0.070 0.000 0.616 611 A CB -1.009 18.045 19.000 0.089 0.000 0.823 611 A HN 0.317 nan 8.150 nan 0.000 0.442 612 T N 0.344 114.947 114.554 0.081 0.000 2.746 612 T HA -0.033 4.316 4.350 -0.001 0.000 0.267 612 T C 2.204 176.892 174.700 -0.020 0.000 1.039 612 T CA 1.653 63.783 62.100 0.051 0.000 1.142 612 T CB -0.450 68.492 68.868 0.124 0.000 0.866 612 T HN 0.585 nan 8.240 nan 0.000 0.444 613 A N 1.666 124.487 122.820 0.003 0.000 1.933 613 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 613 A C 2.619 180.174 177.584 -0.047 0.000 1.175 613 A CA 2.205 54.208 52.037 -0.056 0.000 0.628 613 A CB -1.154 17.857 19.000 0.017 0.000 0.814 613 A HN 0.643 nan 8.150 nan 0.000 0.444 614 T N -1.835 112.717 114.554 -0.002 0.000 2.857 614 T HA 0.011 4.360 4.350 -0.001 0.000 0.266 614 T C 1.835 176.510 174.700 -0.042 0.000 1.048 614 T CA 1.255 63.351 62.100 -0.005 0.000 1.139 614 T CB -0.501 68.380 68.868 0.022 0.000 0.874 614 T HN 0.332 nan 8.240 nan 0.000 0.455 615 I N 0.600 121.153 120.570 -0.028 0.000 2.202 615 I HA -0.074 4.095 4.170 -0.001 0.000 0.242 615 I C 2.706 178.806 176.117 -0.029 0.000 1.091 615 I CA 1.593 62.891 61.300 -0.003 0.000 1.368 615 I CB -0.395 37.623 38.000 0.028 0.000 1.058 615 I HN 0.233 nan 8.210 nan 0.000 0.410 616 M N 0.693 120.249 119.600 -0.072 0.000 2.202 616 M HA -0.261 4.219 4.480 -0.001 0.000 0.262 616 M C 2.152 178.372 176.300 -0.135 0.000 1.063 616 M CA 1.885 57.122 55.300 -0.104 0.000 1.097 616 M CB -0.297 32.210 32.600 -0.155 0.000 1.382 616 M HN 0.123 nan 8.290 nan 0.000 0.413 617 Q N -0.586 119.099 119.800 -0.192 0.000 2.030 617 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 617 Q C 2.113 177.993 176.000 -0.200 0.000 0.986 617 Q CA 1.858 57.449 55.803 -0.354 0.000 0.843 617 Q CB -0.876 27.553 28.738 -0.515 0.000 0.904 617 Q HN 0.739 nan 8.270 nan 0.000 0.420 618 G N 0.809 109.557 108.800 -0.087 0.000 2.513 618 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 618 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 618 G C 1.345 176.249 174.900 0.007 0.000 1.160 618 G CA 1.119 46.218 45.100 -0.002 0.000 0.767 618 G HN 0.219 nan 8.290 nan 0.000 0.571 619 L N -0.139 121.079 121.223 -0.009 0.000 2.083 619 L HA 0.032 4.372 4.340 -0.001 0.000 0.209 619 L C 2.737 179.604 176.870 -0.006 0.000 1.083 619 L CA 0.542 55.377 54.840 -0.009 0.000 0.752 619 L CB -0.316 41.723 42.059 -0.033 0.000 0.899 619 L HN 0.164 nan 8.230 nan 0.000 0.433 620 L N -0.761 120.443 121.223 -0.031 0.000 2.478 620 L HA -0.084 4.255 4.340 -0.001 0.000 0.223 620 L C 2.669 179.542 176.870 0.006 0.000 1.140 620 L CA 0.475 55.310 54.840 -0.010 0.000 0.842 620 L CB -0.402 41.651 42.059 -0.010 0.000 0.953 620 L HN 0.250 nan 8.230 nan 0.000 0.452 621 R N 0.328 120.830 120.500 0.002 0.000 2.090 621 R HA -0.108 4.231 4.340 -0.001 0.000 0.228 621 R C 2.043 178.379 176.300 0.060 0.000 1.110 621 R CA 0.957 57.090 56.100 0.054 0.000 0.973 621 R CB 0.183 30.521 30.300 0.064 0.000 0.869 621 R HN 0.310 nan 8.270 nan 0.000 0.440 622 E N 0.319 120.545 120.200 0.043 0.000 2.150 622 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 622 E C 2.124 178.744 176.600 0.034 0.000 0.985 622 E CA 0.939 57.364 56.400 0.041 0.000 0.814 622 E CB -0.236 29.487 29.700 0.037 0.000 0.752 622 E HN 0.172 nan 8.360 nan 0.000 0.466 623 V N 2.355 122.288 119.914 0.032 0.000 2.231 623 V HA -0.293 3.827 4.120 -0.001 0.000 0.250 623 V C 2.586 178.694 176.094 0.022 0.000 1.058 623 V CA 1.727 64.043 62.300 0.026 0.000 1.022 623 V CB -0.663 31.182 31.823 0.036 0.000 0.640 623 V HN 0.240 nan 8.190 nan 0.000 0.445 624 L N 0.613 121.862 121.223 0.044 0.000 1.994 624 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 624 L C 2.710 179.607 176.870 0.046 0.000 1.071 624 L CA 2.282 57.160 54.840 0.062 0.000 0.745 624 L CB -0.855 41.279 42.059 0.125 0.000 0.892 624 L HN 0.603 nan 8.230 nan 0.000 0.431 625 S N -0.757 114.973 115.700 0.050 0.000 2.423 625 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 625 S C 2.001 176.607 174.600 0.011 0.000 1.014 625 S CA 1.031 59.249 58.200 0.030 0.000 0.965 625 S CB -0.492 62.731 63.200 0.040 0.000 0.785 625 S HN 0.544 nan 8.310 nan 0.000 0.495 626 S N 1.631 117.334 115.700 0.006 0.000 2.447 626 S HA 0.046 4.515 4.470 -0.001 0.000 0.233 626 S C 1.025 175.608 174.600 -0.029 0.000 1.006 626 S CA 0.574 58.766 58.200 -0.013 0.000 0.957 626 S CB -0.564 62.615 63.200 -0.034 0.000 0.773 626 S HN 0.517 nan 8.310 nan 0.000 0.507 627 R N -0.930 119.556 120.500 -0.023 0.000 4.000 627 R HA -0.147 4.192 4.340 -0.001 0.000 0.362 627 R C 0.857 177.169 176.300 0.021 0.000 1.183 627 R CA 0.675 56.765 56.100 -0.016 0.000 1.011 627 R CB -2.451 27.840 30.300 -0.016 0.000 1.501 627 R HN 0.409 nan 8.270 nan 0.000 0.553 628 V N -0.437 119.435 119.914 -0.071 0.000 2.307 628 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 628 V C 2.293 178.395 176.094 0.015 0.000 1.045 628 V CA 2.467 64.673 62.300 -0.158 0.000 1.024 628 V CB -0.359 31.134 31.823 -0.551 0.000 0.651 628 V HN 0.692 nan 8.190 nan 0.000 0.449 629 T N -4.904 109.668 114.554 0.030 0.000 3.001 629 T HA 0.149 4.498 4.350 -0.001 0.000 0.251 629 T C 0.669 175.465 174.700 0.160 0.000 1.040 629 T CA 0.676 62.850 62.100 0.124 0.000 0.985 629 T CB 0.486 69.377 68.868 0.039 0.000 1.011 629 T HN 0.433 nan 8.240 nan 0.000 0.509 630 T N 1.224 115.794 114.554 0.026 0.000 2.903 630 T HA 0.463 4.812 4.350 -0.001 0.000 0.299 630 T C 0.803 175.351 174.700 -0.253 0.000 1.093 630 T CA 0.071 62.096 62.100 -0.126 0.000 1.002 630 T CB 1.906 70.730 68.868 -0.073 0.000 1.127 630 T HN 0.164 nan 8.240 nan 0.000 0.488 631 T N 1.698 115.981 114.554 -0.452 0.000 3.169 631 T HA 0.108 4.457 4.350 -0.001 0.000 0.250 631 T C 1.466 176.045 174.700 -0.203 0.000 1.111 631 T CA 0.001 61.877 62.100 -0.373 0.000 1.010 631 T CB -0.698 67.893 68.868 -0.461 0.000 0.984 631 T HN 0.576 nan 8.240 nan 0.000 0.537 632 F N 2.460 122.234 119.950 -0.292 0.000 2.113 632 F HA 0.108 4.635 4.527 -0.001 0.000 0.297 632 F C 2.120 177.726 175.800 -0.323 0.000 1.103 632 F CA 1.038 58.856 58.000 -0.303 0.000 1.248 632 F CB -0.163 38.658 39.000 -0.297 0.000 0.999 632 F HN -0.044 nan 8.300 nan 0.000 0.475 633 K N 0.489 120.748 120.400 -0.235 0.000 2.211 633 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 633 K C 2.147 178.492 176.600 -0.425 0.000 1.047 633 K CA 1.363 57.394 56.287 -0.427 0.000 0.935 633 K CB -0.462 31.943 32.500 -0.159 0.000 0.728 633 K HN 0.343 nan 8.250 nan 0.000 0.452 634 S N 1.188 116.698 115.700 -0.316 0.000 2.395 634 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 634 S C 1.561 175.962 174.600 -0.332 0.000 1.027 634 S CA 0.648 58.686 58.200 -0.270 0.000 0.965 634 S CB -0.092 62.992 63.200 -0.193 0.000 0.812 634 S HN 0.322 nan 8.310 nan 0.000 0.482 635 N N 1.561 120.019 118.700 -0.405 0.000 2.171 635 N HA 0.020 4.760 4.740 -0.001 0.000 0.184 635 N C 1.652 176.854 175.510 -0.513 0.000 1.021 635 N CA 0.714 53.526 53.050 -0.397 0.000 0.854 635 N CB -0.462 37.799 38.487 -0.376 0.000 0.994 635 N HN 0.227 nan 8.380 nan 0.000 0.426 636 L N 1.682 122.458 121.223 -0.745 0.000 2.156 636 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 636 L C 1.987 178.536 176.870 -0.535 0.000 1.095 636 L CA 1.528 55.884 54.840 -0.806 0.000 0.770 636 L CB -1.121 40.163 42.059 -1.290 0.000 0.914 636 L HN 0.039 nan 8.230 nan 0.000 0.439 637 T N -0.687 113.604 114.554 -0.440 0.000 2.635 637 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 637 T C 1.919 176.477 174.700 -0.236 0.000 1.040 637 T CA 1.957 63.890 62.100 -0.279 0.000 1.156 637 T CB -0.314 68.423 68.868 -0.218 0.000 0.863 637 T HN 0.460 nan 8.240 nan 0.000 0.430 638 S N 1.274 116.827 115.700 -0.245 0.000 2.383 638 S HA 0.084 4.554 4.470 -0.001 0.000 0.227 638 S C 2.024 176.494 174.600 -0.216 0.000 1.026 638 S CA 0.773 58.853 58.200 -0.199 0.000 0.981 638 S CB -0.371 62.723 63.200 -0.177 0.000 0.818 638 S HN 0.344 nan 8.310 nan 0.000 0.472 639 L N 0.819 121.862 121.223 -0.299 0.000 2.313 639 L HA 0.135 4.474 4.340 -0.001 0.000 0.214 639 L C 0.911 177.650 176.870 -0.218 0.000 1.119 639 L CA 0.654 55.321 54.840 -0.289 0.000 0.809 639 L CB -0.204 41.597 42.059 -0.429 0.000 0.933 639 L HN 0.361 nan 8.230 nan 0.000 0.449 640 N N -0.981 117.588 118.700 -0.219 0.000 3.354 640 N HA 0.055 4.795 4.740 -0.001 0.000 0.196 640 N C -2.318 173.110 175.510 -0.138 0.000 1.486 640 N CA -0.654 52.305 53.050 -0.152 0.000 0.768 640 N CB 1.117 39.520 38.487 -0.140 0.000 1.625 640 N HN -0.279 nan 8.380 nan 0.000 0.636 641 P HA -0.156 nan 4.420 nan 0.000 0.216 641 P C 1.175 178.441 177.300 -0.056 0.000 1.150 641 P CA 1.466 64.509 63.100 -0.094 0.000 0.843 641 P CB 0.236 31.892 31.700 -0.074 0.000 0.787 642 T N 0.053 114.586 114.554 -0.036 0.000 2.777 642 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 642 T C 1.787 176.499 174.700 0.020 0.000 1.040 642 T CA 0.849 62.946 62.100 -0.005 0.000 1.141 642 T CB -0.771 68.098 68.868 0.002 0.000 0.868 642 T HN -0.011 nan 8.240 nan 0.000 0.444 643 L N 1.569 122.803 121.223 0.019 0.000 2.056 643 L HA 0.190 4.529 4.340 -0.001 0.000 0.207 643 L C 2.592 179.572 176.870 0.184 0.000 1.078 643 L CA 1.612 56.504 54.840 0.087 0.000 0.749 643 L CB -0.994 41.090 42.059 0.042 0.000 0.901 643 L HN 0.221 nan 8.230 nan 0.000 0.433 644 A N -0.545 122.268 122.820 -0.012 0.000 2.148 644 A HA -0.233 4.086 4.320 -0.001 0.000 0.222 644 A C 1.837 179.496 177.584 0.125 0.000 1.161 644 A CA 2.025 54.023 52.037 -0.065 0.000 0.662 644 A CB -0.707 18.145 19.000 -0.246 0.000 0.799 644 A HN 0.658 nan 8.150 nan 0.000 0.466 645 N N -0.604 118.162 118.700 0.110 0.000 2.254 645 N HA 0.251 4.991 4.740 -0.001 0.000 0.190 645 N C 0.696 176.263 175.510 0.096 0.000 1.107 645 N CA 0.690 53.796 53.050 0.094 0.000 0.869 645 N CB -0.138 38.372 38.487 0.039 0.000 0.983 645 N HN 0.472 nan 8.380 nan 0.000 0.487 646 A N 0.853 123.734 122.820 0.102 0.000 2.521 646 A HA -0.033 4.286 4.320 -0.001 0.000 0.237 646 A C 0.255 177.766 177.584 -0.122 0.000 1.087 646 A CA 0.150 52.147 52.037 -0.067 0.000 0.777 646 A CB 0.061 18.945 19.000 -0.193 0.000 1.035 646 A HN 0.084 nan 8.150 nan 0.000 0.510 647 D N 0.610 120.886 120.400 -0.206 0.000 2.494 647 D HA 0.297 4.937 4.640 -0.001 0.000 0.217 647 D C -0.865 175.445 176.300 0.016 0.000 1.153 647 D CA -0.087 53.909 54.000 -0.006 0.000 0.954 647 D CB -0.269 40.551 40.800 0.033 0.000 1.034 647 D HN 0.365 nan 8.370 nan 0.000 0.518 648 W N 3.813 125.203 121.300 0.150 0.000 2.251 648 W HA 0.405 5.064 4.660 -0.001 0.000 0.329 648 W C 0.583 177.192 176.519 0.151 0.000 1.234 648 W CA -0.620 56.815 57.345 0.150 0.000 1.228 648 W CB 0.654 30.198 29.460 0.141 0.000 1.135 648 W HN 0.247 nan 8.180 nan 0.000 0.576 649 I N 0.753 121.544 120.570 0.368 0.000 2.994 649 I HA 1.040 5.210 4.170 -0.001 0.000 0.306 649 I C -0.089 176.096 176.117 0.115 0.000 1.195 649 I CA -0.929 60.464 61.300 0.156 0.000 1.001 649 I CB 2.125 40.087 38.000 -0.064 0.000 1.244 649 I HN 0.537 nan 8.210 nan 0.000 0.437 650 G N 2.121 110.949 108.800 0.047 0.000 2.561 650 G HA2 0.642 4.602 3.960 -0.001 0.000 0.310 650 G HA3 0.642 4.602 3.960 -0.001 0.000 0.310 650 G C -2.182 172.700 174.900 -0.029 0.000 1.292 650 G CA -0.807 44.279 45.100 -0.023 0.000 0.811 650 G HN 0.757 nan 8.290 nan 0.000 0.482 651 K N -0.087 120.244 120.400 -0.116 0.000 2.543 651 K HA 0.677 4.997 4.320 -0.001 0.000 0.255 651 K C -0.113 176.448 176.600 -0.065 0.000 0.934 651 K CA -0.189 56.069 56.287 -0.049 0.000 0.810 651 K CB 1.689 34.220 32.500 0.051 0.000 1.315 651 K HN 0.977 nan 8.250 nan 0.000 0.433 652 T N -0.635 113.921 114.554 0.003 0.000 2.923 652 T HA 0.906 5.255 4.350 -0.001 0.000 0.281 652 T C 0.150 174.903 174.700 0.088 0.000 0.995 652 T CA -0.729 61.392 62.100 0.035 0.000 0.985 652 T CB 1.714 70.603 68.868 0.035 0.000 1.114 652 T HN 0.610 nan 8.240 nan 0.000 0.548 653 G N -0.244 108.648 108.800 0.155 0.000 2.759 653 G HA2 0.565 4.525 3.960 -0.001 0.000 0.297 653 G HA3 0.565 4.525 3.960 -0.001 0.000 0.297 653 G C -1.307 173.715 174.900 0.204 0.000 1.434 653 G CA -0.757 44.438 45.100 0.158 0.000 0.980 653 G HN 0.823 nan 8.290 nan 0.000 0.531 654 T N 1.201 115.833 114.554 0.130 0.000 2.881 654 T HA 0.657 5.007 4.350 -0.001 0.000 0.290 654 T C 0.438 175.190 174.700 0.086 0.000 1.000 654 T CA -0.462 61.695 62.100 0.095 0.000 0.978 654 T CB 1.563 70.436 68.868 0.009 0.000 0.997 654 T HN 0.900 nan 8.240 nan 0.000 0.443 655 T N 1.259 115.877 114.554 0.106 0.000 2.874 655 T HA 0.411 4.761 4.350 -0.001 0.000 0.281 655 T C 0.479 175.203 174.700 0.040 0.000 0.994 655 T CA -1.111 61.041 62.100 0.087 0.000 1.015 655 T CB 0.419 69.360 68.868 0.122 0.000 1.028 655 T HN 0.625 nan 8.240 nan 0.000 0.523 656 N N 0.689 119.405 118.700 0.027 0.000 2.381 656 N HA 0.118 4.857 4.740 -0.001 0.000 0.254 656 N C 0.000 175.516 175.510 0.010 0.000 1.264 656 N CA -0.600 52.453 53.050 0.006 0.000 0.942 656 N CB 0.345 38.838 38.487 0.009 0.000 1.190 656 N HN 0.683 nan 8.380 nan 0.000 0.495 657 Q N -0.993 118.808 119.800 0.001 0.000 2.253 657 Q HA -0.203 4.136 4.340 -0.001 0.000 0.186 657 Q C -0.967 175.038 176.000 0.008 0.000 0.624 657 Q CA 1.647 57.456 55.803 0.010 0.000 1.417 657 Q CB -1.465 27.288 28.738 0.024 0.000 1.543 657 Q HN 0.909 nan 8.270 nan 0.000 0.809 658 D N -1.534 118.865 120.400 -0.001 0.000 2.907 658 D HA -0.191 4.448 4.640 -0.001 0.000 0.226 658 D C 0.780 177.068 176.300 -0.021 0.000 1.141 658 D CA 1.189 55.179 54.000 -0.017 0.000 0.779 658 D CB -0.985 39.799 40.800 -0.026 0.000 1.095 658 D HN 0.820 nan 8.370 nan 0.000 0.430 659 E N -0.652 119.554 120.200 0.010 0.000 2.364 659 E HA -0.015 4.335 4.350 -0.001 0.000 0.196 659 E C 0.352 176.946 176.600 -0.010 0.000 0.990 659 E CA 0.323 56.727 56.400 0.006 0.000 0.886 659 E CB 0.475 30.208 29.700 0.056 0.000 0.866 659 E HN 0.261 nan 8.360 nan 0.000 0.493 660 N N 0.898 119.625 118.700 0.045 0.000 2.240 660 N HA 0.375 5.114 4.740 -0.001 0.000 0.302 660 N C -0.589 174.891 175.510 -0.050 0.000 1.106 660 N CA -0.516 52.535 53.050 0.002 0.000 0.778 660 N CB 1.837 40.534 38.487 0.349 0.000 1.431 660 N HN -0.036 nan 8.380 nan 0.000 0.479 661 M N 1.086 120.492 119.600 -0.323 0.000 2.393 661 M HA 0.400 4.879 4.480 -0.001 0.000 0.299 661 M C -1.512 174.669 176.300 -0.199 0.000 1.103 661 M CA -0.281 54.933 55.300 -0.144 0.000 0.910 661 M CB 1.884 34.358 32.600 -0.210 0.000 1.659 661 M HN 0.503 nan 8.290 nan 0.000 0.445 662 W N 3.346 124.629 121.300 -0.028 0.000 2.739 662 W HA 0.664 5.324 4.660 -0.001 0.000 0.331 662 W C -1.180 175.310 176.519 -0.047 0.000 1.049 662 W CA -0.576 56.784 57.345 0.025 0.000 1.234 662 W CB 1.594 31.122 29.460 0.113 0.000 1.404 662 W HN 0.467 nan 8.180 nan 0.000 0.477 663 L N 5.362 126.681 121.223 0.160 0.000 2.372 663 L HA 0.572 4.911 4.340 -0.001 0.000 0.273 663 L C -1.026 175.804 176.870 -0.067 0.000 0.989 663 L CA -0.921 53.910 54.840 -0.014 0.000 0.841 663 L CB 0.810 42.794 42.059 -0.125 0.000 1.225 663 L HN 0.240 nan 8.230 nan 0.000 0.414 664 M N 6.574 126.050 119.600 -0.207 0.000 2.144 664 M HA 0.458 4.938 4.480 -0.001 0.000 0.356 664 M C -0.894 175.222 176.300 -0.306 0.000 1.217 664 M CA -0.163 54.903 55.300 -0.391 0.000 1.087 664 M CB 0.954 32.912 32.600 -1.071 0.000 1.609 664 M HN 0.475 nan 8.290 nan 0.000 0.467 665 L N 1.671 122.811 121.223 -0.138 0.000 2.362 665 L HA 0.684 5.023 4.340 -0.001 0.000 0.271 665 L C -0.035 176.965 176.870 0.216 0.000 1.002 665 L CA -0.355 54.490 54.840 0.007 0.000 0.818 665 L CB 2.293 44.330 42.059 -0.037 0.000 1.298 665 L HN 0.643 nan 8.230 nan 0.000 0.420 666 S N -0.208 115.662 115.700 0.282 0.000 2.569 666 S HA 0.699 5.168 4.470 -0.001 0.000 0.280 666 S C -0.328 174.410 174.600 0.230 0.000 1.111 666 S CA -0.726 57.669 58.200 0.326 0.000 0.887 666 S CB 2.285 65.673 63.200 0.313 0.000 1.095 666 S HN 0.732 nan 8.310 nan 0.000 0.476 667 T N -0.609 114.004 114.554 0.100 0.000 2.910 667 T HA 0.501 4.850 4.350 -0.001 0.000 0.279 667 T C -2.337 172.403 174.700 0.066 0.000 0.989 667 T CA -2.039 60.038 62.100 -0.039 0.000 0.968 667 T CB 0.389 69.078 68.868 -0.299 0.000 1.135 667 T HN 0.182 nan 8.240 nan 0.000 0.562 668 P HA -0.014 nan 4.420 nan 0.000 0.220 668 P C 1.377 178.610 177.300 -0.112 0.000 1.144 668 P CA 1.011 63.813 63.100 -0.496 0.000 0.800 668 P CB 0.126 31.390 31.700 -0.726 0.000 0.772 669 R N -1.750 118.712 120.500 -0.064 0.000 2.123 669 R HA 0.234 4.573 4.340 -0.001 0.000 0.209 669 R C 0.707 177.012 176.300 0.008 0.000 1.078 669 R CA 0.462 56.545 56.100 -0.029 0.000 1.028 669 R CB -0.003 30.263 30.300 -0.057 0.000 0.939 669 R HN 0.196 nan 8.270 nan 0.000 0.463 670 L N 0.440 121.699 121.223 0.060 0.000 2.342 670 L HA 0.434 4.774 4.340 -0.001 0.000 0.271 670 L C -0.446 176.558 176.870 0.224 0.000 1.008 670 L CA -0.701 54.170 54.840 0.052 0.000 0.818 670 L CB 2.264 44.178 42.059 -0.243 0.000 1.296 670 L HN -0.110 nan 8.230 nan 0.000 0.427 671 T N 2.721 117.385 114.554 0.183 0.000 2.855 671 T HA 0.611 4.961 4.350 -0.001 0.000 0.281 671 T C -0.997 173.852 174.700 0.248 0.000 1.007 671 T CA -0.355 61.892 62.100 0.244 0.000 1.009 671 T CB 1.887 70.883 68.868 0.214 0.000 0.983 671 T HN 0.252 nan 8.240 nan 0.000 0.455 672 L N 2.724 124.128 121.223 0.301 0.000 2.385 672 L HA 0.847 5.186 4.340 -0.001 0.000 0.273 672 L C -0.108 176.855 176.870 0.156 0.000 0.990 672 L CA -0.191 54.808 54.840 0.266 0.000 0.821 672 L CB 1.422 43.734 42.059 0.422 0.000 1.279 672 L HN 0.727 nan 8.230 nan 0.000 0.412 673 G N 2.151 111.033 108.800 0.137 0.000 2.420 673 G HA2 0.706 4.665 3.960 -0.001 0.000 0.331 673 G HA3 0.706 4.665 3.960 -0.001 0.000 0.331 673 G C -0.908 174.094 174.900 0.170 0.000 1.168 673 G CA -0.387 44.793 45.100 0.134 0.000 0.936 673 G HN 1.002 nan 8.290 nan 0.000 0.479 674 G N -0.552 108.368 108.800 0.199 0.000 2.740 674 G HA2 0.536 4.496 3.960 -0.001 0.000 0.296 674 G HA3 0.536 4.496 3.960 -0.001 0.000 0.296 674 G C -1.829 173.108 174.900 0.062 0.000 1.439 674 G CA -0.732 44.456 45.100 0.147 0.000 1.066 674 G HN 0.837 nan 8.290 nan 0.000 0.527 675 W N 4.073 125.172 121.300 -0.334 0.000 2.864 675 W HA 0.797 5.456 4.660 -0.001 0.000 0.343 675 W C -0.987 175.247 176.519 -0.475 0.000 1.109 675 W CA -1.285 55.647 57.345 -0.689 0.000 1.192 675 W CB 1.530 30.216 29.460 -1.291 0.000 1.426 675 W HN 0.666 nan 8.180 nan 0.000 0.529 676 I N 2.996 122.608 120.570 -1.598 0.000 2.865 676 I HA 1.062 5.231 4.170 -0.001 0.000 0.302 676 I C -0.108 174.629 176.117 -2.300 0.000 1.140 676 I CA -0.862 59.316 61.300 -1.869 0.000 1.021 676 I CB 2.057 39.481 38.000 -0.959 0.000 1.233 676 I HN 0.849 nan 8.210 nan 0.000 0.427 677 G N 1.983 109.630 108.800 -1.921 0.000 2.321 677 G HA2 0.377 4.336 3.960 -0.001 0.000 0.296 677 G HA3 0.377 4.336 3.960 -0.001 0.000 0.296 677 G C -2.201 172.315 174.900 -0.639 0.000 1.287 677 G CA -0.900 43.611 45.100 -0.982 0.000 0.846 677 G HN 0.861 nan 8.290 nan 0.000 0.508 678 H N -0.249 118.746 119.070 -0.125 0.000 2.529 678 H HA 0.392 4.948 4.556 -0.001 0.000 0.348 678 H C 0.298 175.703 175.328 0.129 0.000 1.152 678 H CA -0.698 55.306 56.048 -0.072 0.000 1.202 678 H CB 2.150 31.690 29.762 -0.371 0.000 1.562 678 H HN 0.358 nan 8.280 nan 0.000 0.515 679 D N 1.015 121.606 120.400 0.317 0.000 2.178 679 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 679 D C 1.005 177.428 176.300 0.205 0.000 0.980 679 D CA 1.216 55.378 54.000 0.270 0.000 0.842 679 D CB -0.079 40.866 40.800 0.241 0.000 0.948 679 D HN 0.691 nan 8.370 nan 0.000 0.472 680 D N -0.971 119.559 120.400 0.217 0.000 2.319 680 D HA -0.010 4.630 4.640 -0.001 0.000 0.230 680 D C 0.177 176.585 176.300 0.181 0.000 1.094 680 D CA -0.147 53.959 54.000 0.178 0.000 0.856 680 D CB -0.619 40.281 40.800 0.165 0.000 0.915 680 D HN 0.062 nan 8.370 nan 0.000 0.517 681 N N -1.350 117.462 118.700 0.187 0.000 2.936 681 N HA -0.255 4.484 4.740 -0.001 0.000 0.236 681 N C -0.191 175.404 175.510 0.141 0.000 0.930 681 N CA 1.154 54.295 53.050 0.153 0.000 0.966 681 N CB -1.562 37.000 38.487 0.125 0.000 1.090 681 N HN 0.792 nan 8.380 nan 0.000 0.592 682 H N -1.698 117.422 119.070 0.083 0.000 2.654 682 H HA 0.516 5.071 4.556 -0.001 0.000 0.376 682 H C 0.216 175.614 175.328 0.116 0.000 1.503 682 H CA 0.116 56.192 56.048 0.046 0.000 1.464 682 H CB 0.410 30.145 29.762 -0.045 0.000 1.565 682 H HN -0.077 nan 8.280 nan 0.000 0.614 683 S N 0.348 116.118 115.700 0.116 0.000 2.549 683 S HA 0.186 4.655 4.470 -0.001 0.000 0.279 683 S C 0.083 174.721 174.600 0.063 0.000 1.321 683 S CA -0.682 57.560 58.200 0.071 0.000 1.054 683 S CB -0.029 63.225 63.200 0.091 0.000 0.899 683 S HN 0.364 nan 8.310 nan 0.000 0.497 684 L N 2.317 123.542 121.223 0.003 0.000 2.469 684 L HA 0.380 4.719 4.340 -0.001 0.000 0.253 684 L C 0.962 177.831 176.870 -0.003 0.000 1.143 684 L CA -0.677 54.150 54.840 -0.022 0.000 0.804 684 L CB 0.517 42.486 42.059 -0.150 0.000 1.214 684 L HN 0.654 nan 8.230 nan 0.000 0.476 685 S N -0.869 114.825 115.700 -0.010 0.000 2.589 685 S HA -0.000 4.469 4.470 -0.001 0.000 0.265 685 S C 0.663 175.248 174.600 -0.024 0.000 1.342 685 S CA -0.430 57.766 58.200 -0.007 0.000 1.005 685 S CB 0.980 64.177 63.200 -0.005 0.000 0.909 685 S HN 0.706 nan 8.310 nan 0.000 0.555 686 Q N 0.135 119.921 119.800 -0.022 0.000 2.077 686 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 686 Q C 1.265 177.245 176.000 -0.032 0.000 0.989 686 Q CA 1.634 57.415 55.803 -0.037 0.000 0.853 686 Q CB -0.181 28.530 28.738 -0.044 0.000 0.907 686 Q HN 0.703 nan 8.270 nan 0.000 0.418 687 Q N -0.689 119.107 119.800 -0.006 0.000 2.415 687 Q HA 0.156 4.495 4.340 -0.001 0.000 0.206 687 Q C 1.256 177.280 176.000 0.040 0.000 0.946 687 Q CA 0.716 56.553 55.803 0.058 0.000 0.951 687 Q CB 0.026 28.819 28.738 0.093 0.000 1.026 687 Q HN 0.486 nan 8.270 nan 0.000 0.510 688 A N -0.235 122.570 122.820 -0.025 0.000 1.972 688 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 688 A C 2.077 179.610 177.584 -0.084 0.000 1.169 688 A CA 1.606 53.597 52.037 -0.075 0.000 0.635 688 A CB -0.742 18.178 19.000 -0.133 0.000 0.810 688 A HN 0.440 nan 8.150 nan 0.000 0.446 689 G N -1.389 107.380 108.800 -0.051 0.000 2.464 689 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.214 689 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.214 689 G C 1.505 176.406 174.900 0.001 0.000 1.218 689 G CA 1.140 46.220 45.100 -0.034 0.000 0.794 689 G HN 0.534 nan 8.290 nan 0.000 0.542 690 Y N 1.348 121.607 120.300 -0.068 0.000 2.014 690 Y HA -0.224 4.326 4.550 -0.001 0.000 0.272 690 Y C 3.121 178.994 175.900 -0.046 0.000 1.164 690 Y CA 2.736 60.801 58.100 -0.058 0.000 1.114 690 Y CB -0.381 38.041 38.460 -0.063 0.000 0.961 690 Y HN 0.253 nan 8.280 nan 0.000 0.489 691 S N -1.286 114.339 115.700 -0.126 0.000 2.517 691 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 691 S C 1.599 176.141 174.600 -0.097 0.000 1.060 691 S CA 0.664 58.761 58.200 -0.173 0.000 0.937 691 S CB -0.460 62.726 63.200 -0.024 0.000 0.840 691 S HN 0.588 nan 8.310 nan 0.000 0.546 692 N N 2.397 121.058 118.700 -0.064 0.000 2.058 692 N HA -0.046 4.693 4.740 -0.001 0.000 0.191 692 N C 1.622 177.107 175.510 -0.042 0.000 1.037 692 N CA 1.566 54.574 53.050 -0.071 0.000 0.848 692 N CB -0.427 37.998 38.487 -0.104 0.000 1.021 692 N HN 0.365 nan 8.380 nan 0.000 0.422 693 N N 0.066 118.727 118.700 -0.065 0.000 2.244 693 N HA -0.004 4.735 4.740 -0.001 0.000 0.183 693 N C 1.241 176.772 175.510 0.035 0.000 1.016 693 N CA 0.896 53.940 53.050 -0.011 0.000 0.866 693 N CB -0.118 38.312 38.487 -0.094 0.000 0.980 693 N HN 0.079 nan 8.380 nan 0.000 0.430 694 S N -0.005 115.677 115.700 -0.029 0.000 2.383 694 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 694 S C 1.658 176.281 174.600 0.039 0.000 1.026 694 S CA 1.059 59.260 58.200 0.002 0.000 0.981 694 S CB -0.467 62.692 63.200 -0.067 0.000 0.818 694 S HN 0.513 nan 8.310 nan 0.000 0.472 695 N N 0.942 119.636 118.700 -0.010 0.000 2.135 695 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 695 N C 1.602 177.184 175.510 0.120 0.000 1.027 695 N CA 1.371 54.417 53.050 -0.007 0.000 0.849 695 N CB -0.625 37.858 38.487 -0.008 0.000 1.002 695 N HN 0.461 nan 8.380 nan 0.000 0.425 696 Y N 0.810 121.107 120.300 -0.004 0.000 2.114 696 Y HA -0.172 4.378 4.550 -0.001 0.000 0.282 696 Y C 2.251 178.185 175.900 0.056 0.000 1.165 696 Y CA 2.021 60.130 58.100 0.015 0.000 1.148 696 Y CB -0.468 37.957 38.460 -0.059 0.000 0.972 696 Y HN 0.110 nan 8.280 nan 0.000 0.504 697 M N -0.209 119.312 119.600 -0.131 0.000 2.213 697 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 697 M C 2.365 178.598 176.300 -0.113 0.000 1.062 697 M CA 1.469 56.615 55.300 -0.257 0.000 1.105 697 M CB -0.316 32.218 32.600 -0.110 0.000 1.385 697 M HN 0.497 nan 8.290 nan 0.000 0.417 698 A N -0.654 122.133 122.820 -0.057 0.000 1.972 698 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 698 A C 1.786 179.141 177.584 -0.382 0.000 1.169 698 A CA 1.373 53.240 52.037 -0.283 0.000 0.635 698 A CB -0.948 17.726 19.000 -0.543 0.000 0.810 698 A HN 0.509 nan 8.150 nan 0.000 0.446 699 H N -1.552 117.316 119.070 -0.336 0.000 2.403 699 H HA -0.040 4.516 4.556 -0.001 0.000 0.298 699 H C 2.069 177.247 175.328 -0.250 0.000 1.059 699 H CA 1.527 57.347 56.048 -0.380 0.000 1.363 699 H CB -0.161 29.268 29.762 -0.555 0.000 1.410 699 H HN 0.421 nan 8.280 nan 0.000 0.528 700 L N 0.825 121.913 121.223 -0.226 0.000 2.005 700 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 700 L C 2.452 179.349 176.870 0.045 0.000 1.072 700 L CA 1.161 55.918 54.840 -0.139 0.000 0.744 700 L CB -0.903 40.951 42.059 -0.342 0.000 0.895 700 L HN -0.058 nan 8.230 nan 0.000 0.433 701 V N 0.386 120.327 119.914 0.045 0.000 2.392 701 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 701 V C 2.461 178.664 176.094 0.181 0.000 1.059 701 V CA 1.890 64.313 62.300 0.204 0.000 1.051 701 V CB -0.955 30.819 31.823 -0.082 0.000 0.658 701 V HN 0.590 nan 8.190 nan 0.000 0.455 702 N N 0.616 119.310 118.700 -0.011 0.000 2.106 702 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 702 N C 1.810 177.378 175.510 0.096 0.000 1.029 702 N CA 1.758 54.804 53.050 -0.006 0.000 0.848 702 N CB -0.419 37.981 38.487 -0.147 0.000 1.007 702 N HN 0.387 nan 8.380 nan 0.000 0.423 703 A N 0.504 123.384 122.820 0.100 0.000 1.948 703 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 703 A C 2.362 180.035 177.584 0.148 0.000 1.177 703 A CA 1.405 53.519 52.037 0.129 0.000 0.636 703 A CB -0.874 18.208 19.000 0.137 0.000 0.815 703 A HN 0.423 nan 8.150 nan 0.000 0.449 704 I N -1.130 119.572 120.570 0.220 0.000 2.202 704 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 704 I C 2.834 179.082 176.117 0.218 0.000 1.091 704 I CA 1.454 62.881 61.300 0.212 0.000 1.368 704 I CB -0.340 37.829 38.000 0.282 0.000 1.058 704 I HN 0.404 nan 8.210 nan 0.000 0.410 705 Q N 0.699 120.747 119.800 0.413 0.000 1.985 705 Q HA -0.266 4.073 4.340 -0.001 0.000 0.207 705 Q C 2.208 178.313 176.000 0.176 0.000 0.996 705 Q CA 1.767 57.782 55.803 0.354 0.000 0.851 705 Q CB -0.286 28.678 28.738 0.378 0.000 0.921 705 Q HN 0.479 nan 8.270 nan 0.000 0.418 706 Q N -0.980 118.900 119.800 0.133 0.000 2.376 706 Q HA -0.122 4.217 4.340 -0.001 0.000 0.211 706 Q C 1.470 177.511 176.000 0.068 0.000 0.986 706 Q CA 1.290 57.144 55.803 0.085 0.000 0.886 706 Q CB -0.103 28.678 28.738 0.071 0.000 0.927 706 Q HN 0.407 nan 8.270 nan 0.000 0.457 707 A N -0.537 122.324 122.820 0.069 0.000 2.140 707 A HA 0.112 4.431 4.320 -0.001 0.000 0.209 707 A C 1.032 178.626 177.584 0.017 0.000 1.181 707 A CA 0.315 52.372 52.037 0.033 0.000 0.824 707 A CB 0.628 19.643 19.000 0.025 0.000 0.879 707 A HN 0.106 nan 8.150 nan 0.000 0.480 708 S N 0.048 115.764 115.700 0.027 0.000 2.524 708 S HA 0.496 4.966 4.470 -0.001 0.000 0.227 708 S C -2.664 171.953 174.600 0.029 0.000 1.304 708 S CA -1.068 57.132 58.200 0.000 0.000 1.185 708 S CB 1.158 64.330 63.200 -0.046 0.000 1.104 708 S HN 0.034 nan 8.310 nan 0.000 0.475 709 P HA 0.121 nan 4.420 nan 0.000 0.233 709 P C 0.703 178.050 177.300 0.077 0.000 1.167 709 P CA 0.448 63.592 63.100 0.074 0.000 0.770 709 P CB 0.267 32.000 31.700 0.055 0.000 0.837 710 S N -1.300 114.422 115.700 0.037 0.000 2.556 710 S HA 0.117 4.586 4.470 -0.001 0.000 0.216 710 S C 1.493 176.097 174.600 0.007 0.000 0.970 710 S CA -0.253 57.964 58.200 0.028 0.000 0.912 710 S CB -0.662 62.540 63.200 0.003 0.000 0.790 710 S HN 0.056 nan 8.310 nan 0.000 0.504 711 I N 0.523 121.071 120.570 -0.037 0.000 2.361 711 I HA -0.114 4.055 4.170 -0.001 0.000 0.251 711 I C 1.375 177.377 176.117 -0.191 0.000 1.133 711 I CA 1.509 62.707 61.300 -0.170 0.000 1.413 711 I CB 0.053 37.880 38.000 -0.288 0.000 1.073 711 I HN 0.405 nan 8.210 nan 0.000 0.424 712 W N 0.897 122.178 121.300 -0.033 0.000 2.737 712 W HA 0.382 5.041 4.660 -0.001 0.000 0.262 712 W C 1.280 177.711 176.519 -0.147 0.000 1.282 712 W CA 0.702 57.994 57.345 -0.088 0.000 1.386 712 W CB -0.237 29.186 29.460 -0.063 0.000 1.099 712 W HN 0.248 nan 8.180 nan 0.000 0.621 713 G N 1.031 109.899 108.800 0.113 0.000 2.716 713 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.686 713 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.686 713 G C -0.056 174.831 174.900 -0.021 0.000 1.337 713 G CA -0.332 44.773 45.100 0.008 0.000 0.829 713 G HN 0.181 nan 8.290 nan 0.000 0.599 714 N N 0.450 119.125 118.700 -0.041 0.000 2.204 714 N HA 0.127 4.866 4.740 -0.001 0.000 0.219 714 N C 0.420 175.878 175.510 -0.088 0.000 1.151 714 N CA 0.187 53.203 53.050 -0.056 0.000 0.867 714 N CB 0.665 39.135 38.487 -0.028 0.000 1.043 714 N HN 0.657 nan 8.380 nan 0.000 0.516 715 E N 0.819 120.945 120.200 -0.124 0.000 2.410 715 E HA 0.168 4.517 4.350 -0.001 0.000 0.255 715 E C 0.430 176.900 176.600 -0.216 0.000 1.194 715 E CA 0.210 56.516 56.400 -0.156 0.000 0.955 715 E CB 0.924 30.512 29.700 -0.187 0.000 0.988 715 E HN -0.063 nan 8.360 nan 0.000 0.461 716 R N 0.657 121.042 120.500 -0.191 0.000 2.711 716 R HA 0.380 4.719 4.340 -0.001 0.000 0.284 716 R C -0.640 175.526 176.300 -0.223 0.000 0.968 716 R CA -0.803 55.197 56.100 -0.166 0.000 0.924 716 R CB 0.738 31.007 30.300 -0.052 0.000 1.162 716 R HN 0.371 nan 8.270 nan 0.000 0.465 717 F N 0.774 120.715 119.950 -0.017 0.000 2.429 717 F HA 0.388 4.915 4.527 -0.001 0.000 0.348 717 F C 0.818 176.608 175.800 -0.017 0.000 1.109 717 F CA 0.061 58.055 58.000 -0.011 0.000 1.232 717 F CB 1.032 40.030 39.000 -0.003 0.000 1.157 717 F HN 0.466 nan 8.300 nan 0.000 0.564 718 A N 3.375 126.290 122.820 0.160 0.000 2.414 718 A HA 0.699 5.018 4.320 -0.001 0.000 0.306 718 A C -1.263 176.339 177.584 0.029 0.000 1.054 718 A CA -0.871 51.203 52.037 0.061 0.000 0.724 718 A CB 0.881 19.896 19.000 0.025 0.000 1.267 718 A HN 0.527 nan 8.150 nan 0.000 0.418 719 L N 1.833 123.026 121.223 -0.049 0.000 2.578 719 L HA 0.038 4.377 4.340 -0.001 0.000 0.279 719 L C 0.642 177.487 176.870 -0.040 0.000 1.227 719 L CA 0.664 55.445 54.840 -0.098 0.000 0.900 719 L CB -0.514 41.403 42.059 -0.236 0.000 1.144 719 L HN 0.793 nan 8.230 nan 0.000 0.496 720 D N 5.812 126.206 120.400 -0.010 0.000 2.472 720 D HA 0.023 4.662 4.640 -0.001 0.000 0.237 720 D C -1.221 175.081 176.300 0.002 0.000 1.141 720 D CA -0.753 53.253 54.000 0.010 0.000 0.875 720 D CB 0.938 41.755 40.800 0.029 0.000 1.192 720 D HN 0.380 nan 8.370 nan 0.000 0.450 721 P HA -0.214 nan 4.420 nan 0.000 0.217 721 P C 1.031 178.347 177.300 0.026 0.000 1.148 721 P CA 1.091 64.199 63.100 0.014 0.000 0.828 721 P CB -0.107 31.603 31.700 0.017 0.000 0.783 722 S N -0.977 114.744 115.700 0.034 0.000 2.595 722 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 722 S C 0.913 175.551 174.600 0.063 0.000 0.974 722 S CA -0.086 58.143 58.200 0.048 0.000 0.942 722 S CB -1.275 61.956 63.200 0.051 0.000 0.766 722 S HN -0.093 nan 8.310 nan 0.000 0.536 723 V N 1.850 121.797 119.914 0.054 0.000 2.843 723 V HA 0.235 4.354 4.120 -0.001 0.000 0.305 723 V C 0.387 176.548 176.094 0.111 0.000 1.065 723 V CA -0.489 61.860 62.300 0.082 0.000 1.116 723 V CB 1.257 33.095 31.823 0.025 0.000 0.968 723 V HN 0.307 nan 8.190 nan 0.000 0.487 724 V N 4.995 125.014 119.914 0.175 0.000 2.398 724 V HA 0.388 4.507 4.120 -0.001 0.000 0.286 724 V C 0.127 176.380 176.094 0.264 0.000 1.026 724 V CA -0.853 61.555 62.300 0.181 0.000 0.868 724 V CB 1.559 33.477 31.823 0.160 0.000 0.982 724 V HN 0.900 nan 8.190 nan 0.000 0.443 725 K N 2.968 123.502 120.400 0.223 0.000 2.206 725 K HA 0.739 5.058 4.320 -0.001 0.000 0.264 725 K C -0.672 176.025 176.600 0.161 0.000 0.967 725 K CA -0.393 56.065 56.287 0.285 0.000 0.844 725 K CB 2.064 34.740 32.500 0.295 0.000 1.099 725 K HN 0.461 nan 8.250 nan 0.000 0.441 726 S N 1.503 117.288 115.700 0.141 0.000 2.542 726 S HA 0.244 4.713 4.470 -0.001 0.000 0.293 726 S C -1.037 173.578 174.600 0.025 0.000 1.089 726 S CA -0.725 57.495 58.200 0.032 0.000 0.961 726 S CB 1.511 64.659 63.200 -0.087 0.000 1.062 726 S HN 0.439 nan 8.310 nan 0.000 0.483 727 E N 2.064 122.262 120.200 -0.003 0.000 2.229 727 E HA 0.471 4.821 4.350 -0.001 0.000 0.283 727 E C -0.148 176.445 176.600 -0.013 0.000 1.030 727 E CA -0.264 56.134 56.400 -0.004 0.000 0.836 727 E CB 1.144 30.841 29.700 -0.005 0.000 1.068 727 E HN 0.478 nan 8.360 nan 0.000 0.401 728 V N 0.231 120.140 119.914 -0.009 0.000 3.181 728 V HA 0.534 4.653 4.120 -0.001 0.000 0.307 728 V C -0.938 175.139 176.094 -0.029 0.000 1.310 728 V CA -1.150 61.143 62.300 -0.012 0.000 1.067 728 V CB 1.630 33.464 31.823 0.019 0.000 1.081 728 V HN 0.448 nan 8.190 nan 0.000 0.453 729 L N 2.028 123.222 121.223 -0.047 0.000 2.255 729 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 729 L C 1.523 178.333 176.870 -0.100 0.000 1.046 729 L CA -0.693 54.103 54.840 -0.074 0.000 0.816 729 L CB 1.004 43.008 42.059 -0.092 0.000 1.197 729 L HN 0.871 nan 8.230 nan 0.000 0.427 730 K N 2.367 122.718 120.400 -0.082 0.000 2.127 730 K HA -0.330 3.990 4.320 -0.001 0.000 0.222 730 K C 2.050 178.570 176.600 -0.133 0.000 1.034 730 K CA 2.649 58.882 56.287 -0.090 0.000 0.955 730 K CB -0.652 31.805 32.500 -0.073 0.000 0.786 730 K HN 0.804 nan 8.250 nan 0.000 0.465 731 S N -2.041 113.556 115.700 -0.173 0.000 2.447 731 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 731 S C 1.862 176.172 174.600 -0.483 0.000 1.006 731 S CA 1.819 59.860 58.200 -0.264 0.000 0.957 731 S CB -0.265 62.786 63.200 -0.247 0.000 0.773 731 S HN 0.598 nan 8.310 nan 0.000 0.507 732 T N -3.687 110.579 114.554 -0.480 0.000 2.992 732 T HA 0.491 4.840 4.350 -0.001 0.000 0.255 732 T C 1.570 176.100 174.700 -0.283 0.000 0.938 732 T CA 1.030 62.656 62.100 -0.789 0.000 0.895 732 T CB -0.028 68.262 68.868 -0.963 0.000 1.221 732 T HN 1.197 nan 8.240 nan 0.000 0.512 733 G N 1.189 109.911 108.800 -0.131 0.000 2.212 733 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.266 733 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.266 733 G C -0.047 174.909 174.900 0.095 0.000 0.978 733 G CA 0.623 45.733 45.100 0.017 0.000 0.632 733 G HN 0.761 nan 8.290 nan 0.000 0.537 734 Q N -0.195 119.624 119.800 0.033 0.000 2.194 734 Q HA 0.649 4.988 4.340 -0.001 0.000 0.245 734 Q C 0.419 176.419 176.000 0.001 0.000 0.993 734 Q CA -0.764 55.070 55.803 0.051 0.000 0.930 734 Q CB 0.998 29.793 28.738 0.096 0.000 1.238 734 Q HN 0.289 nan 8.270 nan 0.000 0.486 735 K N 1.687 122.080 120.400 -0.013 0.000 2.258 735 K HA 0.202 4.521 4.320 -0.001 0.000 0.264 735 K C -2.273 174.323 176.600 -0.008 0.000 1.007 735 K CA -1.499 54.772 56.287 -0.026 0.000 0.941 735 K CB 0.248 32.719 32.500 -0.049 0.000 0.966 735 K HN 0.359 nan 8.250 nan 0.000 0.480 736 P HA 0.132 nan 4.420 nan 0.000 0.276 736 P C -0.453 176.853 177.300 0.009 0.000 1.230 736 P CA -0.063 63.039 63.100 0.002 0.000 0.776 736 P CB 1.236 32.934 31.700 -0.004 0.000 0.888 737 G N 0.227 109.042 108.800 0.024 0.000 2.342 737 G HA2 0.535 4.494 3.960 -0.001 0.000 0.297 737 G HA3 0.535 4.494 3.960 -0.001 0.000 0.297 737 G C -1.341 173.577 174.900 0.029 0.000 1.313 737 G CA -0.556 44.558 45.100 0.023 0.000 0.830 737 G HN 0.462 nan 8.290 nan 0.000 0.506 738 K N -0.455 119.954 120.400 0.015 0.000 2.339 738 K HA 0.670 4.989 4.320 -0.001 0.000 0.286 738 K C -0.008 176.591 176.600 -0.001 0.000 1.050 738 K CA -0.044 56.243 56.287 0.001 0.000 0.956 738 K CB 0.797 33.291 32.500 -0.010 0.000 0.990 738 K HN 1.714 nan 8.250 nan 0.000 0.475 739 V N 0.298 120.192 119.914 -0.033 0.000 2.483 739 V HA 0.668 4.788 4.120 -0.001 0.000 0.297 739 V C 0.795 176.805 176.094 -0.139 0.000 1.027 739 V CA -0.816 61.438 62.300 -0.077 0.000 0.855 739 V CB 1.042 32.774 31.823 -0.152 0.000 0.995 739 V HN 1.013 nan 8.190 nan 0.000 0.424 740 S N 3.325 118.948 115.700 -0.128 0.000 2.670 740 S HA 0.366 4.836 4.470 -0.001 0.000 0.328 740 S C 0.312 174.737 174.600 -0.292 0.000 1.179 740 S CA -0.169 57.923 58.200 -0.181 0.000 1.194 740 S CB -0.354 62.748 63.200 -0.163 0.000 1.359 740 S HN 0.807 nan 8.310 nan 0.000 0.555 741 V N 5.490 125.217 119.914 -0.312 0.000 2.266 741 V HA 0.057 4.176 4.120 -0.001 0.000 0.240 741 V C 0.936 176.827 176.094 -0.339 0.000 1.225 741 V CA -0.243 61.821 62.300 -0.393 0.000 1.237 741 V CB -0.971 30.646 31.823 -0.344 0.000 1.343 741 V HN 1.002 nan 8.190 nan 0.000 0.496 742 E N 3.723 123.619 120.200 -0.507 0.000 1.757 742 E HA -0.234 4.115 4.350 -0.001 0.000 0.182 742 E C 0.336 176.795 176.600 -0.235 0.000 1.337 742 E CA 1.134 57.292 56.400 -0.404 0.000 0.563 742 E CB -1.557 27.926 29.700 -0.362 0.000 1.024 742 E HN 1.618 nan 8.360 nan 0.000 0.278 743 G N 0.437 109.109 108.800 -0.213 0.000 3.284 743 G HA2 0.291 4.250 3.960 -0.001 0.000 0.665 743 G HA3 0.291 4.250 3.960 -0.001 0.000 0.665 743 G C 0.255 175.077 174.900 -0.129 0.000 0.894 743 G CA 1.406 46.419 45.100 -0.146 0.000 0.838 743 G HN 2.113 nan 8.290 nan 0.000 0.501 744 K N 0.382 120.715 120.400 -0.111 0.000 9.543 744 K HA 0.641 4.960 4.320 -0.001 0.000 1.035 744 K C -0.131 176.409 176.600 -0.100 0.000 1.200 744 K CA 1.073 57.304 56.287 -0.094 0.000 0.838 744 K CB -0.979 31.466 32.500 -0.091 0.000 1.476 744 K HN 2.155 nan 8.250 nan 0.000 0.643 745 E N -0.455 119.691 120.200 -0.090 0.000 2.451 745 E HA 0.528 4.877 4.350 -0.001 0.000 0.295 745 E C -1.807 174.751 176.600 -0.071 0.000 0.966 745 E CA -0.340 56.010 56.400 -0.084 0.000 0.808 745 E CB 2.105 31.769 29.700 -0.060 0.000 1.242 745 E HN 1.069 nan 8.360 nan 0.000 0.412 746 V N 1.843 121.712 119.914 -0.076 0.000 2.638 746 V HA 0.412 4.532 4.120 -0.001 0.000 0.306 746 V C -0.138 175.947 176.094 -0.015 0.000 1.052 746 V CA -1.162 61.116 62.300 -0.037 0.000 0.885 746 V CB 1.742 33.552 31.823 -0.021 0.000 0.999 746 V HN 0.555 nan 8.190 nan 0.000 0.424 747 E N 2.869 123.068 120.200 -0.002 0.000 2.376 747 E HA 0.322 4.672 4.350 -0.001 0.000 0.266 747 E C -0.380 176.238 176.600 0.030 0.000 1.009 747 E CA 0.019 56.426 56.400 0.011 0.000 0.902 747 E CB 1.710 31.414 29.700 0.006 0.000 0.972 747 E HN 0.690 nan 8.360 nan 0.000 0.439 748 V N 0.998 120.939 119.914 0.046 0.000 2.448 748 V HA 0.743 4.863 4.120 -0.001 0.000 0.295 748 V C 0.076 176.193 176.094 0.039 0.000 1.025 748 V CA -0.709 61.634 62.300 0.071 0.000 0.859 748 V CB 1.567 33.469 31.823 0.131 0.000 0.988 748 V HN 0.697 nan 8.190 nan 0.000 0.431 749 T N 0.964 115.535 114.554 0.028 0.000 2.731 749 T HA 0.986 5.335 4.350 -0.001 0.000 0.300 749 T C 0.017 174.716 174.700 -0.002 0.000 1.283 749 T CA -0.295 61.809 62.100 0.007 0.000 1.005 749 T CB 1.703 70.575 68.868 0.006 0.000 1.420 749 T HN 1.717 nan 8.240 nan 0.000 0.503 750 G N 0.555 109.349 108.800 -0.011 0.000 2.337 750 G HA2 0.463 4.422 3.960 -0.001 0.000 0.298 750 G HA3 0.463 4.422 3.960 -0.001 0.000 0.298 750 G C -0.592 174.295 174.900 -0.022 0.000 1.335 750 G CA -0.220 44.869 45.100 -0.018 0.000 0.875 750 G HN 1.355 nan 8.290 nan 0.000 0.579 751 S N -1.145 114.541 115.700 -0.023 0.000 2.589 751 S HA 0.723 5.193 4.470 -0.001 0.000 0.265 751 S C 0.664 175.246 174.600 -0.030 0.000 1.342 751 S CA 1.038 59.225 58.200 -0.022 0.000 1.005 751 S CB 1.372 64.563 63.200 -0.015 0.000 0.909 751 S HN 2.202 nan 8.310 nan 0.000 0.555 752 T N -1.975 112.564 114.554 -0.024 0.000 2.888 752 T HA 0.749 5.098 4.350 -0.001 0.000 0.288 752 T C -0.772 173.912 174.700 -0.027 0.000 1.063 752 T CA -0.733 61.350 62.100 -0.029 0.000 1.010 752 T CB 1.305 70.159 68.868 -0.024 0.000 1.214 752 T HN 1.290 nan 8.240 nan 0.000 0.533 753 V N 0.779 120.673 119.914 -0.033 0.000 2.851 753 V HA 0.549 4.668 4.120 -0.001 0.000 0.307 753 V C -0.246 175.813 176.094 -0.058 0.000 1.129 753 V CA -0.499 61.773 62.300 -0.046 0.000 0.932 753 V CB 2.274 34.061 31.823 -0.059 0.000 1.024 753 V HN 1.274 nan 8.190 nan 0.000 0.426 754 T N 4.405 118.914 114.554 -0.075 0.000 2.940 754 T HA 0.331 4.680 4.350 -0.001 0.000 0.309 754 T C 0.021 174.547 174.700 -0.290 0.000 1.056 754 T CA 0.649 62.678 62.100 -0.118 0.000 1.137 754 T CB 0.827 69.677 68.868 -0.029 0.000 0.976 754 T HN 1.007 nan 8.240 nan 0.000 0.547 755 S N 2.136 117.712 115.700 -0.206 0.000 2.677 755 S HA 0.497 4.966 4.470 -0.001 0.000 0.283 755 S C -1.525 173.121 174.600 0.077 0.000 1.159 755 S CA -0.907 57.180 58.200 -0.189 0.000 1.001 755 S CB 0.405 63.664 63.200 0.099 0.000 1.032 755 S HN 0.456 nan 8.310 nan 0.000 0.487 756 Y N 2.905 123.292 120.300 0.146 0.000 2.313 756 Y HA 0.610 5.159 4.550 -0.001 0.000 0.332 756 Y C -0.090 175.857 175.900 0.079 0.000 1.071 756 Y CA -1.008 57.182 58.100 0.150 0.000 1.169 756 Y CB 0.428 38.917 38.460 0.048 0.000 1.192 756 Y HN 0.644 nan 8.280 nan 0.000 0.487 757 W N -0.070 121.341 121.300 0.184 0.000 2.820 757 W HA 0.683 5.343 4.660 -0.001 0.000 0.350 757 W C 0.227 176.809 176.519 0.106 0.000 1.116 757 W CA -1.044 56.370 57.345 0.115 0.000 1.146 757 W CB 1.781 31.289 29.460 0.081 0.000 1.433 757 W HN 0.504 nan 8.180 nan 0.000 0.561 758 A N 1.325 124.317 122.820 0.287 0.000 2.430 758 A HA 0.174 4.494 4.320 -0.001 0.000 0.243 758 A C 0.290 178.002 177.584 0.212 0.000 1.254 758 A CA -0.117 52.041 52.037 0.202 0.000 0.914 758 A CB -1.120 17.965 19.000 0.142 0.000 0.998 758 A HN 0.563 nan 8.150 nan 0.000 0.515 759 N N 0.274 119.139 118.700 0.276 0.000 2.448 759 N HA 0.141 4.880 4.740 -0.001 0.000 0.274 759 N C 1.049 176.642 175.510 0.137 0.000 1.239 759 N CA -0.122 53.048 53.050 0.200 0.000 0.982 759 N CB 0.241 38.860 38.487 0.221 0.000 1.199 759 N HN 0.170 nan 8.380 nan 0.000 0.576 760 K N -0.750 119.706 120.400 0.093 0.000 2.056 760 K HA -0.330 3.990 4.320 -0.001 0.000 0.225 760 K C 0.932 177.553 176.600 0.035 0.000 1.053 760 K CA 2.996 59.316 56.287 0.055 0.000 0.966 760 K CB -0.959 31.564 32.500 0.037 0.000 0.735 760 K HN 0.725 nan 8.250 nan 0.000 0.455 761 S N -0.862 114.840 115.700 0.003 0.000 2.648 761 S HA 0.409 4.878 4.470 -0.001 0.000 0.270 761 S C 0.718 175.225 174.600 -0.155 0.000 1.082 761 S CA 0.314 58.479 58.200 -0.058 0.000 1.116 761 S CB 1.271 64.430 63.200 -0.067 0.000 1.040 761 S HN 0.971 nan 8.310 nan 0.000 0.572 762 G N 1.532 110.172 108.800 -0.267 0.000 2.306 762 G HA2 0.404 4.363 3.960 -0.001 0.000 0.262 762 G HA3 0.404 4.363 3.960 -0.001 0.000 0.262 762 G C -0.149 173.924 174.900 -1.379 0.000 1.263 762 G CA -0.301 44.451 45.100 -0.579 0.000 1.088 762 G HN 1.294 nan 8.290 nan 0.000 0.489 763 A N 1.365 123.322 122.820 -1.438 0.000 2.547 763 A HA 0.608 4.927 4.320 -0.001 0.000 0.233 763 A C -1.046 176.157 177.584 -0.634 0.000 1.067 763 A CA 0.987 52.315 52.037 -1.181 0.000 0.763 763 A CB -0.339 18.398 19.000 -0.438 0.000 1.007 763 A HN 0.824 nan 8.150 nan 0.000 0.506 764 P HA 0.579 nan 4.420 nan 0.000 0.314 764 P C -0.455 176.780 177.300 -0.108 0.000 1.306 764 P CA -0.300 62.675 63.100 -0.209 0.000 0.782 764 P CB 1.016 32.636 31.700 -0.133 0.000 1.337 765 A N -0.399 122.391 122.820 -0.050 0.000 2.332 765 A HA 0.450 4.769 4.320 -0.001 0.000 0.258 765 A C 0.658 178.260 177.584 0.029 0.000 1.087 765 A CA 0.025 52.052 52.037 -0.017 0.000 0.802 765 A CB -1.042 17.953 19.000 -0.009 0.000 1.042 765 A HN 0.506 nan 8.150 nan 0.000 0.489 766 T N 0.570 115.156 114.554 0.054 0.000 2.576 766 T HA 0.365 4.714 4.350 -0.001 0.000 0.351 766 T C 0.718 175.520 174.700 0.169 0.000 1.066 766 T CA 1.162 63.336 62.100 0.123 0.000 1.046 766 T CB -0.034 68.926 68.868 0.153 0.000 0.999 766 T HN 1.767 nan 8.240 nan 0.000 0.544 767 S N -1.514 114.356 115.700 0.284 0.000 2.669 767 S HA 0.240 4.709 4.470 -0.001 0.000 0.266 767 S C 0.127 174.973 174.600 0.411 0.000 1.149 767 S CA -0.522 57.835 58.200 0.261 0.000 0.842 767 S CB -0.029 63.261 63.200 0.150 0.000 1.160 767 S HN 0.663 nan 8.310 nan 0.000 0.487 768 Y N 1.632 122.021 120.300 0.149 0.000 2.153 768 Y HA 0.330 4.879 4.550 -0.001 0.000 0.289 768 Y C 1.323 177.212 175.900 -0.019 0.000 1.127 768 Y CA 1.247 59.432 58.100 0.140 0.000 1.131 768 Y CB 0.097 38.500 38.460 -0.095 0.000 0.995 768 Y HN 0.594 nan 8.280 nan 0.000 0.505 769 R N 1.566 121.774 120.500 -0.487 0.000 2.825 769 R HA 0.135 4.475 4.340 -0.001 0.000 0.261 769 R C 0.219 176.346 176.300 -0.289 0.000 1.341 769 R CA -0.128 55.350 56.100 -1.036 0.000 1.353 769 R CB -0.404 29.395 30.300 -0.835 0.000 1.191 769 R HN 0.451 nan 8.270 nan 0.000 0.590 770 F N -0.225 119.749 119.950 0.040 0.000 2.335 770 F HA 0.263 4.789 4.527 -0.001 0.000 0.296 770 F C 1.063 176.919 175.800 0.093 0.000 1.091 770 F CA -0.678 57.366 58.000 0.073 0.000 1.399 770 F CB -0.067 38.949 39.000 0.026 0.000 1.067 770 F HN 0.168 nan 8.300 nan 0.000 0.520 771 A N 1.690 124.315 122.820 -0.326 0.000 2.346 771 A HA 0.440 4.759 4.320 -0.001 0.000 0.252 771 A C 0.093 177.621 177.584 -0.093 0.000 1.089 771 A CA -0.486 51.424 52.037 -0.211 0.000 0.797 771 A CB 0.034 18.626 19.000 -0.680 0.000 1.047 771 A HN 0.219 nan 8.150 nan 0.000 0.494 772 I N 1.630 122.143 120.570 -0.095 0.000 2.312 772 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 772 I C 1.145 177.083 176.117 -0.299 0.000 1.031 772 I CA 1.337 62.586 61.300 -0.086 0.000 1.293 772 I CB -0.504 37.518 38.000 0.036 0.000 1.403 772 I HN 1.165 nan 8.210 nan 0.000 0.484 773 G N 4.734 113.233 108.800 -0.501 0.000 2.750 773 G HA2 0.269 4.228 3.960 -0.001 0.000 0.228 773 G HA3 0.269 4.228 3.960 -0.001 0.000 0.228 773 G C 0.028 174.064 174.900 -1.441 0.000 1.367 773 G CA -0.083 44.149 45.100 -1.447 0.000 0.871 773 G HN 1.690 nan 8.290 nan 0.000 0.560 774 G N -2.253 105.425 108.800 -1.872 0.000 3.233 774 G HA2 0.508 4.467 3.960 -0.001 0.000 0.686 774 G HA3 0.508 4.467 3.960 -0.001 0.000 0.686 774 G C 0.197 174.845 174.900 -0.420 0.000 1.153 774 G CA 0.782 45.365 45.100 -0.861 0.000 0.853 774 G HN 2.653 nan 8.290 nan 0.000 0.582 775 S N 0.983 116.566 115.700 -0.196 0.000 2.624 775 S HA 0.484 4.954 4.470 -0.001 0.000 0.263 775 S C 1.040 175.636 174.600 -0.007 0.000 1.287 775 S CA 0.456 58.633 58.200 -0.038 0.000 0.990 775 S CB 1.515 64.720 63.200 0.008 0.000 0.950 775 S HN 0.527 nan 8.310 nan 0.000 0.561 776 D N 1.187 121.618 120.400 0.051 0.000 2.117 776 D HA -0.062 4.577 4.640 -0.001 0.000 0.197 776 D C 2.283 178.626 176.300 0.072 0.000 0.987 776 D CA 1.705 55.765 54.000 0.100 0.000 0.829 776 D CB -0.847 40.004 40.800 0.084 0.000 0.961 776 D HN 0.724 nan 8.370 nan 0.000 0.460 777 A N 1.342 124.164 122.820 0.003 0.000 1.948 777 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 777 A C 1.843 179.342 177.584 -0.142 0.000 1.177 777 A CA 1.915 53.927 52.037 -0.041 0.000 0.636 777 A CB -0.342 18.631 19.000 -0.046 0.000 0.815 777 A HN 0.098 nan 8.150 nan 0.000 0.449 778 D N -1.905 118.300 120.400 -0.325 0.000 2.137 778 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 778 D C 1.549 177.538 176.300 -0.518 0.000 0.970 778 D CA 1.105 54.618 54.000 -0.812 0.000 0.837 778 D CB -0.378 39.713 40.800 -1.182 0.000 0.981 778 D HN 0.552 nan 8.370 nan 0.000 0.475 779 Y N 1.218 121.334 120.300 -0.306 0.000 2.509 779 Y HA -0.074 4.476 4.550 -0.001 0.000 0.293 779 Y C 2.418 178.388 175.900 0.117 0.000 1.133 779 Y CA 0.763 58.729 58.100 -0.223 0.000 1.283 779 Y CB 0.137 38.417 38.460 -0.301 0.000 1.001 779 Y HN -0.005 nan 8.280 nan 0.000 0.555 780 Q N 0.122 120.081 119.800 0.265 0.000 2.259 780 Q HA -0.127 4.213 4.340 -0.001 0.000 0.201 780 Q C 1.776 177.890 176.000 0.191 0.000 0.938 780 Q CA 0.847 56.836 55.803 0.310 0.000 0.872 780 Q CB -0.543 28.343 28.738 0.248 0.000 0.971 780 Q HN 0.363 nan 8.270 nan 0.000 0.494 781 N N 1.142 119.881 118.700 0.065 0.000 2.132 781 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 781 N C 1.468 177.027 175.510 0.082 0.000 1.015 781 N CA 1.857 54.935 53.050 0.047 0.000 0.864 781 N CB -0.110 38.360 38.487 -0.030 0.000 1.006 781 N HN 0.383 nan 8.380 nan 0.000 0.430 782 A N -1.222 121.621 122.820 0.039 0.000 2.169 782 A HA 0.040 4.359 4.320 -0.001 0.000 0.212 782 A C 1.429 179.031 177.584 0.030 0.000 1.153 782 A CA 0.197 52.239 52.037 0.009 0.000 0.756 782 A CB -0.617 18.320 19.000 -0.105 0.000 0.813 782 A HN 0.450 nan 8.150 nan 0.000 0.471 783 W N 0.451 121.823 121.300 0.121 0.000 2.704 783 W HA 0.110 4.769 4.660 -0.001 0.000 0.266 783 W C 1.405 177.973 176.519 0.082 0.000 1.266 783 W CA 0.709 58.126 57.345 0.121 0.000 1.377 783 W CB -0.289 29.265 29.460 0.157 0.000 1.082 783 W HN 0.286 nan 8.180 nan 0.000 0.608 784 S N 0.384 116.250 115.700 0.276 0.000 3.456 784 S HA 0.283 4.752 4.470 -0.001 0.000 0.229 784 S C 0.667 175.337 174.600 0.117 0.000 1.416 784 S CA 0.270 58.570 58.200 0.167 0.000 1.197 784 S CB -0.898 62.377 63.200 0.126 0.000 1.201 784 S HN 0.186 nan 8.310 nan 0.000 0.479 785 S N 0.116 115.885 115.700 0.114 0.000 4.696 785 S HA 0.214 4.684 4.470 -0.001 0.000 0.185 785 S C 0.282 174.914 174.600 0.053 0.000 1.139 785 S CA -0.422 57.816 58.200 0.063 0.000 1.227 785 S CB -0.682 62.544 63.200 0.043 0.000 1.682 785 S HN 0.369 nan 8.310 nan 0.000 0.551 786 I N 2.766 123.365 120.570 0.049 0.000 2.546 786 I HA 0.376 4.545 4.170 -0.001 0.000 0.275 786 I C -0.006 176.184 176.117 0.121 0.000 1.032 786 I CA 0.413 61.714 61.300 0.003 0.000 2.040 786 I CB 0.654 38.550 38.000 -0.174 0.000 1.464 786 I HN 0.318 nan 8.210 nan 0.000 0.865 787 V N 2.000 121.982 119.914 0.112 0.000 5.949 787 V HA 0.353 4.472 4.120 -0.001 0.000 0.943 787 V C -0.001 176.137 176.094 0.075 0.000 2.619 787 V CA 0.389 62.765 62.300 0.126 0.000 4.852 787 V CB -0.176 31.763 31.823 0.195 0.000 0.290 787 V HN 0.672 nan 8.190 nan 0.000 0.671 788 G N 0.000 108.829 108.800 0.048 0.000 5.446 788 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 788 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 788 G CA 0.000 45.118 45.100 0.031 0.000 0.502 788 G HN 0.000 nan 8.290 nan 0.000 0.925