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 1zvd_1_A DATA FIRST_RESID 369 DATA SEQUENCE KRDLVQKLKI LRQELSQQQP QAGHCRIEVS REEIFEESYR QVXKXRPKDL DATA SEQUENCE WKRLXIKFRG EEGLDYGGVA REWLYLLSHE XLNPYYGLFQ YSRDDIYTLQ DATA SEQUENCE INPDSAVNPE HLSYFHFVGR IXGXAVFHGH YIDGGFTLPF YKQLLGKSIT DATA SEQUENCE LDDXELVDPD LHNSLVWILE NDITGVLDHT FCVEHNAYGE IIQHELKPNG DATA SEQUENCE KSIPVNEENK KEYVRLYVNW RFLRGIEAQF LALQKGFNEV IPQHLLKTFD DATA SEQUENCE EKELELIICG LGKIDVNDWK VNTRLKHCTP DSNIVKWFWK AVEFFDEERR DATA SEQUENCE ARLLQFVTGS SRVPLQGFKA LQGAAGPRLF TIHQIDACTN NLPKAHTCFN DATA SEQUENCE RIDIPPYESY EKLYEKLLTA IEE 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 369 K HA 0.000 nan 4.320 nan 0.000 0.191 369 K C 0.000 176.593 176.600 -0.012 0.000 0.988 369 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 369 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 370 R N -0.815 119.674 120.500 -0.019 0.000 2.551 370 R HA 0.114 4.470 4.340 0.026 0.000 0.202 370 R C 0.290 176.576 176.300 -0.024 0.000 0.861 370 R CA -0.069 56.021 56.100 -0.016 0.000 1.018 370 R CB 0.317 30.609 30.300 -0.014 0.000 1.435 370 R HN 0.051 nan 8.270 nan 0.000 0.659 371 D N 1.426 121.802 120.400 -0.039 0.000 2.349 371 D HA -0.034 4.622 4.640 0.026 0.000 0.224 371 D C 1.533 177.784 176.300 -0.082 0.000 1.029 371 D CA 0.302 54.267 54.000 -0.057 0.000 0.879 371 D CB 0.393 41.151 40.800 -0.070 0.000 0.906 371 D HN 0.034 nan 8.370 nan 0.000 0.528 372 L N 0.470 121.655 121.223 -0.064 0.000 2.093 372 L HA -0.115 4.241 4.340 0.026 0.000 0.208 372 L C 2.011 178.865 176.870 -0.026 0.000 1.085 372 L CA 1.244 56.044 54.840 -0.066 0.000 0.755 372 L CB -0.355 41.693 42.059 -0.018 0.000 0.904 372 L HN -0.164 nan 8.230 nan 0.000 0.435 373 V N -0.204 119.706 119.914 -0.006 0.000 2.332 373 V HA -0.341 3.795 4.120 0.026 0.000 0.248 373 V C 2.599 178.693 176.094 0.001 0.000 1.055 373 V CA 2.169 64.477 62.300 0.014 0.000 1.038 373 V CB -0.726 31.105 31.823 0.012 0.000 0.651 373 V HN 0.571 nan 8.190 nan 0.000 0.450 374 Q N -0.410 119.376 119.800 -0.024 0.000 2.079 374 Q HA -0.201 4.155 4.340 0.026 0.000 0.200 374 Q C 2.403 178.374 176.000 -0.049 0.000 0.974 374 Q CA 1.308 57.092 55.803 -0.032 0.000 0.840 374 Q CB -0.205 28.509 28.738 -0.040 0.000 0.898 374 Q HN 0.606 nan 8.270 nan 0.000 0.430 375 K N 0.428 120.761 120.400 -0.112 0.000 2.074 375 K HA -0.191 4.145 4.320 0.026 0.000 0.209 375 K C 2.048 178.668 176.600 0.035 0.000 1.048 375 K CA 1.066 57.239 56.287 -0.190 0.000 0.926 375 K CB -0.176 31.957 32.500 -0.611 0.000 0.713 375 K HN 0.075 nan 8.250 nan 0.000 0.444 376 L N 1.715 122.993 121.223 0.092 0.000 2.109 376 L HA -0.106 4.249 4.340 0.026 0.000 0.207 376 L C 1.720 178.636 176.870 0.075 0.000 1.086 376 L CA 1.708 56.652 54.840 0.173 0.000 0.760 376 L CB -0.192 41.955 42.059 0.146 0.000 0.910 376 L HN -0.012 nan 8.230 nan 0.000 0.437 377 K N -0.381 120.040 120.400 0.036 0.000 2.026 377 K HA -0.151 4.184 4.320 0.026 0.000 0.208 377 K C 2.067 178.667 176.600 0.001 0.000 1.048 377 K CA 1.952 58.244 56.287 0.008 0.000 0.929 377 K CB -0.350 32.151 32.500 0.002 0.000 0.713 377 K HN 0.312 nan 8.250 nan 0.000 0.439 378 I N 1.408 121.985 120.570 0.011 0.000 2.163 378 I HA -0.325 3.861 4.170 0.026 0.000 0.243 378 I C 2.422 178.548 176.117 0.015 0.000 1.085 378 I CA 1.152 62.458 61.300 0.011 0.000 1.347 378 I CB -0.289 37.719 38.000 0.014 0.000 1.044 378 I HN 0.200 nan 8.210 nan 0.000 0.408 379 L N 0.672 121.932 121.223 0.061 0.000 1.989 379 L HA -0.287 4.069 4.340 0.026 0.000 0.211 379 L C 2.842 179.661 176.870 -0.086 0.000 1.071 379 L CA 1.821 56.676 54.840 0.025 0.000 0.749 379 L CB -0.397 41.720 42.059 0.097 0.000 0.890 379 L HN 0.240 nan 8.230 nan 0.000 0.431 380 R N -0.246 120.199 120.500 -0.092 0.000 2.094 380 R HA -0.278 4.078 4.340 0.026 0.000 0.239 380 R C 2.470 178.667 176.300 -0.172 0.000 1.137 380 R CA 2.245 58.243 56.100 -0.170 0.000 0.943 380 R CB -0.556 29.676 30.300 -0.114 0.000 0.850 380 R HN 0.530 nan 8.270 nan 0.000 0.433 381 Q N 0.433 120.173 119.800 -0.101 0.000 2.062 381 Q HA -0.266 4.089 4.340 0.026 0.000 0.209 381 Q C 1.563 177.504 176.000 -0.097 0.000 0.996 381 Q CA 2.102 57.855 55.803 -0.083 0.000 0.859 381 Q CB -0.290 28.420 28.738 -0.046 0.000 0.920 381 Q HN 0.481 nan 8.270 nan 0.000 0.415 382 E N 0.370 120.516 120.200 -0.089 0.000 2.150 382 E HA -0.089 4.277 4.350 0.026 0.000 0.193 382 E C 2.289 178.803 176.600 -0.143 0.000 0.985 382 E CA 0.803 57.151 56.400 -0.088 0.000 0.814 382 E CB -0.101 29.563 29.700 -0.059 0.000 0.752 382 E HN 0.460 nan 8.360 nan 0.000 0.466 383 L N 0.949 122.040 121.223 -0.220 0.000 2.109 383 L HA -0.128 4.228 4.340 0.026 0.000 0.207 383 L C 2.629 179.304 176.870 -0.325 0.000 1.086 383 L CA 1.229 55.873 54.840 -0.327 0.000 0.760 383 L CB -0.430 41.281 42.059 -0.580 0.000 0.910 383 L HN 0.104 nan 8.230 nan 0.000 0.437 384 S N -0.986 114.538 115.700 -0.293 0.000 2.419 384 S HA -0.243 4.243 4.470 0.026 0.000 0.233 384 S C 1.938 176.496 174.600 -0.070 0.000 1.016 384 S CA 0.988 59.078 58.200 -0.184 0.000 0.974 384 S CB -0.247 62.864 63.200 -0.149 0.000 0.786 384 S HN 0.302 nan 8.310 nan 0.000 0.492 385 Q N 1.499 121.254 119.800 -0.074 0.000 2.167 385 Q HA 0.017 4.373 4.340 0.026 0.000 0.202 385 Q C 2.206 178.189 176.000 -0.027 0.000 0.970 385 Q CA 1.678 57.457 55.803 -0.040 0.000 0.855 385 Q CB -0.635 28.076 28.738 -0.044 0.000 0.911 385 Q HN 0.816 nan 8.270 nan 0.000 0.438 386 Q N -0.208 119.553 119.800 -0.065 0.000 2.170 386 Q HA -0.140 4.215 4.340 0.026 0.000 0.203 386 Q C 0.186 176.244 176.000 0.097 0.000 0.976 386 Q CA 0.515 56.251 55.803 -0.113 0.000 0.858 386 Q CB 0.077 28.626 28.738 -0.315 0.000 0.907 386 Q HN 0.403 nan 8.270 nan 0.000 0.433 387 Q N 1.894 121.824 119.800 0.217 0.000 2.255 387 Q HA 0.077 4.432 4.340 0.026 0.000 0.280 387 Q C -2.255 173.849 176.000 0.173 0.000 1.068 387 Q CA -1.551 54.426 55.803 0.291 0.000 0.911 387 Q CB 0.765 29.678 28.738 0.291 0.000 1.157 387 Q HN 0.042 nan 8.270 nan 0.000 0.380 388 P HA -0.068 nan 4.420 nan 0.000 0.267 388 P C -0.229 177.093 177.300 0.037 0.000 1.200 388 P CA 0.151 63.307 63.100 0.093 0.000 0.772 388 P CB 0.671 32.414 31.700 0.071 0.000 0.855 389 Q N 0.965 120.776 119.800 0.019 0.000 2.084 389 Q HA -0.057 4.299 4.340 0.026 0.000 0.202 389 Q C 0.677 176.654 176.000 -0.038 0.000 0.978 389 Q CA 1.134 56.935 55.803 -0.004 0.000 0.844 389 Q CB -0.069 28.671 28.738 0.003 0.000 0.898 389 Q HN 0.593 nan 8.270 nan 0.000 0.426 390 A N -0.310 122.487 122.820 -0.039 0.000 2.299 390 A HA 0.665 5.001 4.320 0.026 0.000 0.332 390 A C 0.144 177.668 177.584 -0.099 0.000 1.131 390 A CA 0.179 52.179 52.037 -0.062 0.000 0.844 390 A CB 0.978 19.962 19.000 -0.026 0.000 1.251 390 A HN 0.306 nan 8.150 nan 0.000 0.486 391 G N -0.092 108.643 108.800 -0.107 0.000 2.746 391 G HA2 0.135 4.110 3.960 0.026 0.000 0.685 391 G HA3 0.135 4.110 3.960 0.026 0.000 0.685 391 G C -0.818 173.935 174.900 -0.246 0.000 1.350 391 G CA -0.298 44.757 45.100 -0.075 0.000 0.837 391 G HN 1.271 nan 8.290 nan 0.000 0.564 392 H N -1.489 117.532 119.070 -0.081 0.000 2.961 392 H HA 0.497 5.069 4.556 0.027 0.000 0.371 392 H C -0.431 174.825 175.328 -0.120 0.000 1.190 392 H CA 0.062 56.050 56.048 -0.100 0.000 1.138 392 H CB 1.995 31.669 29.762 -0.147 0.000 1.816 392 H HN 0.893 nan 8.280 nan 0.000 0.551 393 C N 3.836 123.130 119.300 -0.010 0.000 2.252 393 C HA 0.315 4.790 4.460 0.026 0.000 0.342 393 C C 0.367 175.268 174.990 -0.148 0.000 1.110 393 C CA -0.479 58.486 59.018 -0.089 0.000 1.581 393 C CB -1.885 25.800 27.740 -0.092 0.000 2.087 393 C HN 0.581 nan 8.230 nan 0.000 0.500 394 R N 5.448 125.852 120.500 -0.161 0.000 2.308 394 R HA 0.676 5.032 4.340 0.026 0.000 0.305 394 R C -0.399 175.739 176.300 -0.271 0.000 1.053 394 R CA -0.245 55.724 56.100 -0.218 0.000 0.957 394 R CB 0.874 31.065 30.300 -0.181 0.000 1.022 394 R HN 0.598 nan 8.270 nan 0.000 0.461 395 I N 1.781 122.133 120.570 -0.363 0.000 2.619 395 I HA 0.269 4.455 4.170 0.026 0.000 0.292 395 I C -0.511 175.391 176.117 -0.359 0.000 1.100 395 I CA -0.466 60.581 61.300 -0.421 0.000 1.043 395 I CB 2.149 39.681 38.000 -0.780 0.000 1.239 395 I HN 0.706 nan 8.210 nan 0.000 0.420 396 E N 5.973 126.032 120.200 -0.236 0.000 2.283 396 E HA 0.620 4.986 4.350 0.026 0.000 0.258 396 E C -1.747 174.811 176.600 -0.071 0.000 0.893 396 E CA -0.473 55.831 56.400 -0.160 0.000 0.798 396 E CB 2.201 31.843 29.700 -0.096 0.000 1.242 396 E HN 0.479 nan 8.360 nan 0.000 0.414 397 V N 0.984 120.891 119.914 -0.011 0.000 3.087 397 V HA 0.669 4.804 4.120 0.026 0.000 0.306 397 V C -0.163 176.090 176.094 0.264 0.000 1.187 397 V CA -0.840 61.535 62.300 0.125 0.000 0.999 397 V CB 1.440 33.384 31.823 0.201 0.000 1.049 397 V HN 0.651 nan 8.190 nan 0.000 0.431 398 S N 2.503 118.348 115.700 0.242 0.000 2.592 398 S HA 0.447 4.933 4.470 0.026 0.000 0.271 398 S C 0.810 175.602 174.600 0.319 0.000 1.326 398 S CA -0.230 58.127 58.200 0.261 0.000 1.024 398 S CB 1.180 64.476 63.200 0.161 0.000 0.921 398 S HN 0.848 nan 8.310 nan 0.000 0.527 399 R N 0.855 121.473 120.500 0.197 0.000 2.115 399 R HA -0.067 4.289 4.340 0.026 0.000 0.230 399 R C 1.799 178.165 176.300 0.111 0.000 1.111 399 R CA 1.726 57.861 56.100 0.058 0.000 0.976 399 R CB -0.310 29.860 30.300 -0.217 0.000 0.870 399 R HN 0.746 nan 8.270 nan 0.000 0.445 400 E N 0.217 120.478 120.200 0.103 0.000 2.274 400 E HA -0.085 4.281 4.350 0.026 0.000 0.194 400 E C 0.491 177.186 176.600 0.158 0.000 0.996 400 E CA 0.772 57.236 56.400 0.106 0.000 0.840 400 E CB 0.275 30.023 29.700 0.079 0.000 0.772 400 E HN 0.092 nan 8.360 nan 0.000 0.491 401 E N 0.009 120.323 120.200 0.190 0.000 3.167 401 E HA 0.148 4.514 4.350 0.026 0.000 0.210 401 E C 0.794 177.555 176.600 0.268 0.000 1.004 401 E CA -0.149 56.386 56.400 0.226 0.000 1.256 401 E CB 0.157 29.968 29.700 0.186 0.000 1.193 401 E HN 0.258 nan 8.360 nan 0.000 0.448 402 I N -0.115 120.636 120.570 0.301 0.000 2.226 402 I HA -0.259 3.927 4.170 0.026 0.000 0.245 402 I C 1.927 178.247 176.117 0.339 0.000 1.100 402 I CA 1.026 62.539 61.300 0.355 0.000 1.374 402 I CB 0.032 38.259 38.000 0.378 0.000 1.057 402 I HN 0.126 nan 8.210 nan 0.000 0.413 403 F N 1.984 122.022 119.950 0.146 0.000 2.031 403 F HA -0.298 4.244 4.527 0.026 0.000 0.295 403 F C 2.467 178.356 175.800 0.148 0.000 1.133 403 F CA 2.405 60.457 58.000 0.087 0.000 1.188 403 F CB -0.495 38.329 39.000 -0.292 0.000 0.974 403 F HN 0.100 nan 8.300 nan 0.000 0.473 404 E N 0.436 120.766 120.200 0.216 0.000 2.077 404 E HA -0.208 4.158 4.350 0.026 0.000 0.193 404 E C 2.033 178.669 176.600 0.060 0.000 0.989 404 E CA 1.978 58.444 56.400 0.110 0.000 0.800 404 E CB -0.368 29.475 29.700 0.238 0.000 0.746 404 E HN 0.619 nan 8.360 nan 0.000 0.452 405 E N -0.510 119.752 120.200 0.103 0.000 2.152 405 E HA -0.068 4.298 4.350 0.026 0.000 0.192 405 E C 2.119 178.738 176.600 0.032 0.000 0.983 405 E CA 0.991 57.434 56.400 0.073 0.000 0.818 405 E CB 0.044 29.815 29.700 0.118 0.000 0.758 405 E HN 0.165 nan 8.360 nan 0.000 0.467 406 S N 0.689 116.456 115.700 0.111 0.000 2.368 406 S HA -0.187 4.298 4.470 0.026 0.000 0.224 406 S C 1.725 176.206 174.600 -0.199 0.000 1.029 406 S CA 1.037 59.356 58.200 0.197 0.000 0.988 406 S CB -0.406 63.144 63.200 0.583 0.000 0.838 406 S HN 0.382 nan 8.310 nan 0.000 0.462 407 Y N 2.991 122.742 120.300 -0.915 0.000 2.081 407 Y HA -0.271 4.295 4.550 0.026 0.000 0.280 407 Y C 2.272 177.698 175.900 -0.790 0.000 1.163 407 Y CA 1.749 58.859 58.100 -1.650 0.000 1.135 407 Y CB -0.391 37.167 38.460 -1.503 0.000 0.970 407 Y HN 0.078 nan 8.280 nan 0.000 0.498 408 R N -0.074 120.079 120.500 -0.579 0.000 2.083 408 R HA -0.205 4.150 4.340 0.026 0.000 0.237 408 R C 2.379 178.448 176.300 -0.385 0.000 1.137 408 R CA 2.088 57.897 56.100 -0.485 0.000 0.951 408 R CB -0.489 29.702 30.300 -0.180 0.000 0.851 408 R HN 0.532 nan 8.270 nan 0.000 0.434 409 Q N 0.257 119.903 119.800 -0.257 0.000 2.083 409 Q HA -0.004 4.352 4.340 0.026 0.000 0.198 409 Q C 0.969 176.869 176.000 -0.167 0.000 0.969 409 Q CA 0.659 56.355 55.803 -0.179 0.000 0.838 409 Q CB 0.138 28.801 28.738 -0.124 0.000 0.900 409 Q HN 0.075 nan 8.270 nan 0.000 0.436 415 P HA -0.258 nan 4.420 nan 0.000 0.216 415 P C 0.859 177.514 177.300 -1.074 0.000 1.153 415 P CA 1.286 64.140 63.100 -0.410 0.000 0.858 415 P CB 0.239 31.839 31.700 -0.167 0.000 0.789 416 K N -0.083 119.618 120.400 -1.165 0.000 2.074 416 K HA -0.227 4.109 4.320 0.026 0.000 0.209 416 K C 1.449 177.464 176.600 -0.975 0.000 1.048 416 K CA 1.894 57.286 56.287 -1.492 0.000 0.926 416 K CB -0.533 31.571 32.500 -0.661 0.000 0.713 416 K HN 0.058 nan 8.250 nan 0.000 0.444 417 D N 0.636 120.677 120.400 -0.599 0.000 2.182 417 D HA -0.151 4.505 4.640 0.026 0.000 0.201 417 D C 1.707 177.798 176.300 -0.349 0.000 0.986 417 D CA 0.770 54.550 54.000 -0.367 0.000 0.847 417 D CB 0.018 40.662 40.800 -0.261 0.000 0.942 417 D HN 0.168 nan 8.370 nan 0.000 0.467 418 L N -0.214 120.721 121.223 -0.480 0.000 2.376 418 L HA -0.064 4.292 4.340 0.026 0.000 0.219 418 L C 1.654 178.349 176.870 -0.292 0.000 1.133 418 L CA 0.562 55.217 54.840 -0.309 0.000 0.816 418 L CB -0.917 40.976 42.059 -0.277 0.000 0.933 418 L HN 0.219 nan 8.230 nan 0.000 0.449 419 W N 0.006 121.075 121.300 -0.385 0.000 3.139 419 W HA 0.172 4.848 4.660 0.027 0.000 0.260 419 W C 0.907 177.272 176.519 -0.256 0.000 1.312 419 W CA -0.861 56.110 57.345 -0.624 0.000 1.606 419 W CB -0.824 28.405 29.460 -0.386 0.000 1.118 419 W HN 0.087 nan 8.180 nan 0.000 0.675 420 K N 1.171 121.568 120.400 -0.006 0.000 2.168 420 K HA 0.234 4.569 4.320 0.026 0.000 0.258 420 K C 0.748 177.391 176.600 0.071 0.000 1.010 420 K CA -0.620 55.676 56.287 0.016 0.000 0.929 420 K CB 0.809 33.270 32.500 -0.064 0.000 0.998 420 K HN -0.258 nan 8.250 nan 0.000 0.479 421 R N 1.676 122.189 120.500 0.022 0.000 2.583 421 R HA -0.045 4.311 4.340 0.026 0.000 0.274 421 R C 0.311 176.655 176.300 0.073 0.000 0.998 421 R CA 0.126 56.261 56.100 0.058 0.000 1.081 421 R CB -0.098 30.147 30.300 -0.091 0.000 0.940 421 R HN 0.380 nan 8.270 nan 0.000 0.413 425 K N 3.584 123.834 120.400 -0.250 0.000 2.482 425 K HA 0.629 4.964 4.320 0.026 0.000 0.251 425 K C -1.779 174.672 176.600 -0.248 0.000 0.936 425 K CA -0.467 55.729 56.287 -0.151 0.000 0.791 425 K CB 2.099 34.581 32.500 -0.030 0.000 1.213 425 K HN 0.392 nan 8.250 nan 0.000 0.428 426 F N 3.381 123.345 119.950 0.024 0.000 2.427 426 F HA 0.321 4.864 4.527 0.026 0.000 0.352 426 F C 0.998 176.815 175.800 0.028 0.000 1.100 426 F CA -0.523 57.502 58.000 0.043 0.000 1.191 426 F CB 0.905 39.941 39.000 0.060 0.000 1.128 426 F HN 0.289 nan 8.300 nan 0.000 0.533 427 R N 2.086 122.718 120.500 0.219 0.000 2.494 427 R HA 0.114 4.469 4.340 0.026 0.000 0.291 427 R C 1.127 177.498 176.300 0.118 0.000 0.953 427 R CA 0.962 57.140 56.100 0.129 0.000 1.098 427 R CB -0.305 30.060 30.300 0.108 0.000 0.911 427 R HN 1.064 nan 8.270 nan 0.000 0.407 428 G N 2.043 110.890 108.800 0.079 0.000 2.179 428 G HA2 -0.299 3.677 3.960 0.026 0.000 0.260 428 G HA3 -0.299 3.677 3.960 0.026 0.000 0.260 428 G C -0.160 174.776 174.900 0.060 0.000 0.977 428 G CA 0.109 45.245 45.100 0.059 0.000 0.641 428 G HN 0.623 nan 8.290 nan 0.000 0.533 429 E N -0.511 119.739 120.200 0.083 0.000 2.234 429 E HA 0.395 4.761 4.350 0.026 0.000 0.266 429 E C 0.773 177.405 176.600 0.052 0.000 0.877 429 E CA -0.320 56.127 56.400 0.079 0.000 0.758 429 E CB 1.867 31.652 29.700 0.141 0.000 1.170 429 E HN 0.303 nan 8.360 nan 0.000 0.415 430 E N 2.814 123.025 120.200 0.018 0.000 2.046 430 E HA -0.025 4.341 4.350 0.026 0.000 0.190 430 E C 0.398 176.961 176.600 -0.063 0.000 0.982 430 E CA 1.113 57.498 56.400 -0.024 0.000 0.800 430 E CB 0.061 29.742 29.700 -0.031 0.000 0.756 430 E HN 0.717 nan 8.360 nan 0.000 0.449 431 G N 0.300 109.080 108.800 -0.033 0.000 3.039 431 G HA2 -0.197 3.779 3.960 0.026 0.000 0.686 431 G HA3 -0.197 3.779 3.960 0.026 0.000 0.686 431 G C -0.005 174.833 174.900 -0.104 0.000 1.066 431 G CA -0.058 45.012 45.100 -0.051 0.000 0.774 431 G HN 0.281 nan 8.290 nan 0.000 0.591 432 L N 0.979 122.168 121.223 -0.056 0.000 2.141 432 L HA 0.354 4.710 4.340 0.026 0.000 0.209 432 L C 0.939 177.755 176.870 -0.091 0.000 1.094 432 L CA 2.769 57.577 54.840 -0.055 0.000 0.763 432 L CB 0.016 42.067 42.059 -0.014 0.000 0.908 432 L HN 1.041 nan 8.230 nan 0.000 0.437 433 D N -4.679 115.647 120.400 -0.123 0.000 2.747 433 D HA 0.053 4.709 4.640 0.026 0.000 0.218 433 D C 0.222 176.464 176.300 -0.096 0.000 1.230 433 D CA -0.504 53.435 54.000 -0.101 0.000 0.774 433 D CB -0.053 40.742 40.800 -0.009 0.000 1.667 433 D HN -0.004 nan 8.370 nan 0.000 0.499 434 Y N 2.033 122.336 120.300 0.006 0.000 2.224 434 Y HA 0.028 4.594 4.550 0.026 0.000 0.289 434 Y C 2.373 178.275 175.900 0.003 0.000 1.146 434 Y CA 1.413 59.506 58.100 -0.012 0.000 1.182 434 Y CB 0.160 38.604 38.460 -0.026 0.000 0.983 434 Y HN 0.597 nan 8.280 nan 0.000 0.524 435 G N -0.605 108.299 108.800 0.173 0.000 2.418 435 G HA2 -0.202 3.773 3.960 0.026 0.000 0.217 435 G HA3 -0.202 3.773 3.960 0.026 0.000 0.217 435 G C 1.936 176.899 174.900 0.104 0.000 1.158 435 G CA 0.882 46.058 45.100 0.127 0.000 0.771 435 G HN 0.502 nan 8.290 nan 0.000 0.545 436 G N 0.250 109.103 108.800 0.088 0.000 2.403 436 G HA2 -0.060 3.915 3.960 0.026 0.000 0.216 436 G HA3 -0.060 3.915 3.960 0.026 0.000 0.216 436 G C 1.744 176.706 174.900 0.103 0.000 1.154 436 G CA 1.070 46.217 45.100 0.078 0.000 0.784 436 G HN 0.304 nan 8.290 nan 0.000 0.538 437 V N 1.573 121.549 119.914 0.102 0.000 2.358 437 V HA -0.109 4.027 4.120 0.026 0.000 0.246 437 V C 3.300 179.465 176.094 0.118 0.000 1.047 437 V CA 1.915 64.291 62.300 0.127 0.000 1.035 437 V CB -0.772 31.076 31.823 0.041 0.000 0.658 437 V HN 0.452 nan 8.190 nan 0.000 0.452 438 A N 0.094 122.973 122.820 0.097 0.000 1.902 438 A HA -0.224 4.112 4.320 0.026 0.000 0.217 438 A C 2.384 180.080 177.584 0.186 0.000 1.181 438 A CA 1.845 53.950 52.037 0.113 0.000 0.623 438 A CB -0.472 18.555 19.000 0.046 0.000 0.818 438 A HN 0.507 nan 8.150 nan 0.000 0.443 439 R N -0.707 119.871 120.500 0.131 0.000 2.081 439 R HA -0.136 4.219 4.340 0.026 0.000 0.235 439 R C 2.333 178.701 176.300 0.114 0.000 1.131 439 R CA 1.516 57.676 56.100 0.100 0.000 0.960 439 R CB -0.289 30.065 30.300 0.090 0.000 0.856 439 R HN 0.795 nan 8.270 nan 0.000 0.436 440 E N -0.023 120.276 120.200 0.165 0.000 2.047 440 E HA -0.235 4.131 4.350 0.026 0.000 0.191 440 E C 1.755 178.582 176.600 0.378 0.000 0.987 440 E CA 1.231 57.762 56.400 0.218 0.000 0.799 440 E CB -0.155 29.707 29.700 0.271 0.000 0.752 440 E HN 0.401 nan 8.360 nan 0.000 0.449 441 W N 0.944 122.362 121.300 0.197 0.000 2.333 441 W HA -0.231 4.445 4.660 0.026 0.000 0.316 441 W C 1.942 178.528 176.519 0.112 0.000 1.215 441 W CA 1.259 58.705 57.345 0.168 0.000 1.278 441 W CB -0.592 28.805 29.460 -0.105 0.000 1.154 441 W HN 0.198 nan 8.180 nan 0.000 0.486 442 L N 0.304 121.481 121.223 -0.077 0.000 2.012 442 L HA -0.199 4.157 4.340 0.026 0.000 0.210 442 L C 2.443 179.061 176.870 -0.421 0.000 1.073 442 L CA 2.294 56.865 54.840 -0.449 0.000 0.748 442 L CB -1.858 40.042 42.059 -0.265 0.000 0.891 442 L HN 0.323 nan 8.230 nan 0.000 0.431 443 Y N -0.550 119.499 120.300 -0.419 0.000 2.070 443 Y HA -0.289 4.277 4.550 0.027 0.000 0.280 443 Y C 2.324 178.202 175.900 -0.037 0.000 1.148 443 Y CA 2.139 60.113 58.100 -0.209 0.000 1.125 443 Y CB -0.256 38.169 38.460 -0.058 0.000 0.975 443 Y HN 0.157 nan 8.280 nan 0.000 0.492 444 L N -0.294 121.074 121.223 0.240 0.000 2.017 444 L HA -0.250 4.106 4.340 0.026 0.000 0.208 444 L C 2.611 179.518 176.870 0.061 0.000 1.073 444 L CA 1.313 56.257 54.840 0.174 0.000 0.745 444 L CB -0.750 41.449 42.059 0.233 0.000 0.894 444 L HN 0.366 nan 8.230 nan 0.000 0.432 445 L N -0.078 121.088 121.223 -0.095 0.000 2.046 445 L HA -0.205 4.150 4.340 0.026 0.000 0.208 445 L C 2.881 179.704 176.870 -0.078 0.000 1.077 445 L CA 1.973 56.736 54.840 -0.128 0.000 0.747 445 L CB -0.208 41.561 42.059 -0.484 0.000 0.896 445 L HN 0.461 nan 8.230 nan 0.000 0.432 446 S N -2.285 113.336 115.700 -0.132 0.000 2.423 446 S HA -0.270 4.215 4.470 0.026 0.000 0.231 446 S C 1.791 176.377 174.600 -0.024 0.000 1.014 446 S CA 1.086 59.255 58.200 -0.053 0.000 0.965 446 S CB -0.585 62.624 63.200 0.016 0.000 0.785 446 S HN 0.616 nan 8.310 nan 0.000 0.495 447 H N 1.620 120.618 119.070 -0.121 0.000 2.299 447 H HA 0.131 4.703 4.556 0.027 0.000 0.302 447 H C 1.152 176.455 175.328 -0.041 0.000 1.078 447 H CA 1.802 57.777 56.048 -0.122 0.000 1.323 447 H CB -0.176 29.459 29.762 -0.211 0.000 1.381 447 H HN 0.283 nan 8.280 nan 0.000 0.498 451 N N 2.057 120.746 118.700 -0.018 0.000 2.420 451 N HA 0.185 4.941 4.740 0.026 0.000 0.262 451 N C -1.670 173.869 175.510 0.048 0.000 1.144 451 N CA -1.353 51.702 53.050 0.009 0.000 0.952 451 N CB 1.703 40.246 38.487 0.094 0.000 1.081 451 N HN -0.077 nan 8.380 nan 0.000 0.480 452 P HA -0.186 nan 4.420 nan 0.000 0.218 452 P C 0.876 178.140 177.300 -0.059 0.000 1.147 452 P CA 1.094 64.163 63.100 -0.052 0.000 0.827 452 P CB -0.088 31.573 31.700 -0.066 0.000 0.778 453 Y N -0.944 119.226 120.300 -0.216 0.000 2.181 453 Y HA -0.281 4.285 4.550 0.026 0.000 0.284 453 Y C 1.728 177.331 175.900 -0.496 0.000 1.179 453 Y CA 1.733 59.610 58.100 -0.372 0.000 1.179 453 Y CB -0.904 37.246 38.460 -0.516 0.000 0.973 453 Y HN 0.038 nan 8.280 nan 0.000 0.519 454 Y N -0.761 119.426 120.300 -0.189 0.000 2.546 454 Y HA 0.175 4.740 4.550 0.026 0.000 0.287 454 Y C 2.018 177.691 175.900 -0.380 0.000 1.158 454 Y CA 0.593 58.451 58.100 -0.404 0.000 1.307 454 Y CB -0.080 37.909 38.460 -0.785 0.000 1.036 454 Y HN 0.227 nan 8.280 nan 0.000 0.532 455 G N -0.302 108.380 108.800 -0.196 0.000 2.157 455 G HA2 -0.262 3.714 3.960 0.026 0.000 0.239 455 G HA3 -0.262 3.714 3.960 0.026 0.000 0.239 455 G C 0.718 175.508 174.900 -0.183 0.000 0.982 455 G CA 0.531 45.516 45.100 -0.192 0.000 0.650 455 G HN 0.404 nan 8.290 nan 0.000 0.527 456 L N -1.766 119.292 121.223 -0.274 0.000 2.388 456 L HA 0.502 4.858 4.340 0.026 0.000 0.209 456 L C 0.974 177.498 176.870 -0.577 0.000 1.061 456 L CA 0.412 54.910 54.840 -0.570 0.000 0.834 456 L CB 0.087 41.525 42.059 -1.037 0.000 1.029 456 L HN 0.163 nan 8.230 nan 0.000 0.473 457 F N -0.400 119.566 119.950 0.026 0.000 2.593 457 F HA 0.514 5.056 4.527 0.025 0.000 0.320 457 F C -0.140 175.570 175.800 -0.151 0.000 1.060 457 F CA -0.827 57.159 58.000 -0.024 0.000 0.940 457 F CB 1.720 40.662 39.000 -0.096 0.000 1.268 457 F HN -0.132 nan 8.300 nan 0.000 0.475 458 Q N 0.076 119.865 119.800 -0.018 0.000 2.511 458 Q HA 0.520 4.876 4.340 0.026 0.000 0.289 458 Q C -2.198 173.645 176.000 -0.262 0.000 1.021 458 Q CA -1.103 54.614 55.803 -0.143 0.000 0.785 458 Q CB 2.353 31.075 28.738 -0.027 0.000 1.472 458 Q HN 0.650 nan 8.270 nan 0.000 0.411 459 Y N 0.843 121.136 120.300 -0.012 0.000 2.310 459 Y HA 0.314 4.880 4.550 0.026 0.000 0.326 459 Y C 0.394 176.287 175.900 -0.012 0.000 1.151 459 Y CA -0.508 57.570 58.100 -0.038 0.000 1.195 459 Y CB 1.797 40.214 38.460 -0.073 0.000 1.210 459 Y HN 0.653 nan 8.280 nan 0.000 0.483 460 S N 1.974 117.768 115.700 0.157 0.000 2.537 460 S HA 0.076 4.561 4.470 0.026 0.000 0.286 460 S C 0.889 175.538 174.600 0.082 0.000 1.299 460 S CA -0.862 57.394 58.200 0.093 0.000 1.067 460 S CB 1.038 64.284 63.200 0.078 0.000 0.864 460 S HN 0.674 nan 8.310 nan 0.000 0.494 461 R N 1.540 122.072 120.500 0.054 0.000 2.159 461 R HA -0.062 4.294 4.340 0.026 0.000 0.237 461 R C 1.591 177.912 176.300 0.035 0.000 1.131 461 R CA 1.399 57.523 56.100 0.039 0.000 0.982 461 R CB -0.509 29.805 30.300 0.025 0.000 0.868 461 R HN 0.822 nan 8.270 nan 0.000 0.453 462 D N -0.259 120.163 120.400 0.038 0.000 2.317 462 D HA -0.085 4.571 4.640 0.026 0.000 0.211 462 D C -0.715 175.611 176.300 0.043 0.000 0.966 462 D CA 0.657 54.677 54.000 0.034 0.000 0.876 462 D CB 0.244 41.063 40.800 0.032 0.000 0.927 462 D HN 0.047 nan 8.370 nan 0.000 0.519 463 D N -0.879 119.556 120.400 0.059 0.000 2.301 463 D HA -0.030 4.625 4.640 0.026 0.000 0.187 463 D C -0.754 175.605 176.300 0.098 0.000 1.264 463 D CA -0.393 53.654 54.000 0.077 0.000 0.849 463 D CB -0.337 40.512 40.800 0.081 0.000 1.828 463 D HN 0.031 nan 8.370 nan 0.000 0.526 464 I N 3.589 124.200 120.570 0.069 0.000 3.688 464 I HA 0.126 4.312 4.170 0.026 0.000 0.307 464 I C -0.146 175.845 176.117 -0.211 0.000 1.287 464 I CA 0.457 61.731 61.300 -0.044 0.000 1.192 464 I CB -0.233 37.693 38.000 -0.123 0.000 1.043 464 I HN 0.410 nan 8.210 nan 0.000 0.442 465 Y N -0.853 119.403 120.300 -0.073 0.000 2.467 465 Y HA 0.246 4.811 4.550 0.026 0.000 0.259 465 Y C 1.111 177.040 175.900 0.047 0.000 1.084 465 Y CA -0.095 57.967 58.100 -0.063 0.000 1.275 465 Y CB 0.559 38.983 38.460 -0.060 0.000 1.208 465 Y HN -0.061 nan 8.280 nan 0.000 0.511 466 T N 2.661 117.338 114.554 0.205 0.000 2.761 466 T HA 0.243 4.609 4.350 0.026 0.000 0.296 466 T C -0.658 174.104 174.700 0.103 0.000 0.934 466 T CA -0.173 62.004 62.100 0.128 0.000 1.091 466 T CB 0.505 69.440 68.868 0.113 0.000 0.896 466 T HN -0.094 nan 8.240 nan 0.000 0.515 467 L N 5.092 126.257 121.223 -0.096 0.000 2.326 467 L HA 0.416 4.772 4.340 0.026 0.000 0.278 467 L C 0.105 176.879 176.870 -0.161 0.000 1.092 467 L CA 0.216 54.863 54.840 -0.322 0.000 0.810 467 L CB 0.701 42.272 42.059 -0.813 0.000 1.153 467 L HN 0.734 nan 8.230 nan 0.000 0.439 468 Q N 3.547 123.343 119.800 -0.007 0.000 2.495 468 Q HA 0.558 4.914 4.340 0.026 0.000 0.287 468 Q C -0.990 175.214 176.000 0.340 0.000 1.078 468 Q CA -0.994 54.916 55.803 0.178 0.000 0.793 468 Q CB 1.629 30.422 28.738 0.092 0.000 1.459 468 Q HN 0.510 nan 8.270 nan 0.000 0.422 469 I N 2.309 123.092 120.570 0.356 0.000 2.648 469 I HA -0.005 4.181 4.170 0.026 0.000 0.284 469 I C 0.256 176.444 176.117 0.117 0.000 1.153 469 I CA -0.246 61.221 61.300 0.278 0.000 1.426 469 I CB 0.301 38.393 38.000 0.153 0.000 1.381 469 I HN 0.642 nan 8.210 nan 0.000 0.571 470 N N 9.720 128.477 118.700 0.094 0.000 2.427 470 N HA 0.063 4.819 4.740 0.026 0.000 0.269 470 N C -1.613 173.937 175.510 0.066 0.000 1.235 470 N CA -1.783 51.304 53.050 0.061 0.000 0.934 470 N CB 0.781 39.290 38.487 0.036 0.000 1.121 470 N HN 0.282 nan 8.380 nan 0.000 0.480 471 P HA -0.003 nan 4.420 nan 0.000 0.230 471 P C -0.385 176.984 177.300 0.114 0.000 1.158 471 P CA 0.858 63.989 63.100 0.052 0.000 0.769 471 P CB 0.409 32.117 31.700 0.014 0.000 0.807 472 D N -0.932 119.525 120.400 0.095 0.000 2.358 472 D HA -0.011 4.645 4.640 0.026 0.000 0.224 472 D C 1.735 178.014 176.300 -0.036 0.000 1.123 472 D CA 0.266 54.293 54.000 0.045 0.000 0.833 472 D CB -0.315 40.510 40.800 0.041 0.000 0.946 472 D HN 0.158 nan 8.370 nan 0.000 0.505 473 S N 0.089 115.802 115.700 0.022 0.000 2.440 473 S HA -0.206 4.280 4.470 0.026 0.000 0.238 473 S C 2.046 176.499 174.600 -0.247 0.000 1.010 473 S CA 0.853 59.078 58.200 0.041 0.000 0.972 473 S CB -0.260 63.187 63.200 0.410 0.000 0.774 473 S HN 0.222 nan 8.310 nan 0.000 0.501 474 A N 1.617 124.112 122.820 -0.543 0.000 2.259 474 A HA 0.159 4.495 4.320 0.026 0.000 0.212 474 A C 2.254 179.612 177.584 -0.377 0.000 1.178 474 A CA 1.057 52.575 52.037 -0.866 0.000 0.734 474 A CB -1.090 17.555 19.000 -0.592 0.000 0.774 474 A HN 1.083 nan 8.150 nan 0.000 0.481 475 V N -1.556 118.210 119.914 -0.246 0.000 2.626 475 V HA -0.089 4.047 4.120 0.026 0.000 0.252 475 V C 0.797 176.813 176.094 -0.131 0.000 1.067 475 V CA 1.545 63.746 62.300 -0.165 0.000 1.081 475 V CB -1.052 30.688 31.823 -0.139 0.000 0.686 475 V HN 0.583 nan 8.190 nan 0.000 0.468 476 N N 2.126 120.747 118.700 -0.132 0.000 2.420 476 N HA 0.301 5.057 4.740 0.026 0.000 0.249 476 N C -1.301 174.219 175.510 0.017 0.000 1.033 476 N CA -2.555 50.457 53.050 -0.062 0.000 0.944 476 N CB 1.477 39.910 38.487 -0.090 0.000 1.113 476 N HN 0.170 nan 8.380 nan 0.000 0.502 477 P HA -0.113 nan 4.420 nan 0.000 0.221 477 P C 0.087 177.540 177.300 0.254 0.000 1.145 477 P CA 1.215 64.386 63.100 0.118 0.000 0.795 477 P CB 0.448 32.192 31.700 0.073 0.000 0.775 478 E N -0.973 119.387 120.200 0.266 0.000 2.444 478 E HA -0.052 4.314 4.350 0.026 0.000 0.191 478 E C 1.804 178.667 176.600 0.438 0.000 1.041 478 E CA -0.179 56.407 56.400 0.310 0.000 0.883 478 E CB -0.299 29.607 29.700 0.344 0.000 1.024 478 E HN 0.497 nan 8.360 nan 0.000 0.470 479 H N 0.795 120.016 119.070 0.252 0.000 2.357 479 H HA -0.196 4.376 4.556 0.026 0.000 0.296 479 H C 1.793 177.379 175.328 0.430 0.000 1.108 479 H CA 1.224 57.445 56.048 0.288 0.000 1.273 479 H CB -0.717 29.185 29.762 0.233 0.000 1.367 479 H HN 0.225 nan 8.280 nan 0.000 0.498 480 L N 0.287 121.457 121.223 -0.089 0.000 2.083 480 L HA -0.148 4.208 4.340 0.026 0.000 0.209 480 L C 3.031 180.031 176.870 0.217 0.000 1.083 480 L CA 1.278 56.127 54.840 0.015 0.000 0.752 480 L CB -0.608 41.383 42.059 -0.114 0.000 0.899 480 L HN 0.284 nan 8.230 nan 0.000 0.433 481 S N -0.831 114.980 115.700 0.185 0.000 2.383 481 S HA -0.207 4.279 4.470 0.026 0.000 0.229 481 S C 1.983 176.734 174.600 0.251 0.000 1.030 481 S CA 1.358 59.657 58.200 0.165 0.000 1.002 481 S CB -0.260 62.998 63.200 0.096 0.000 0.829 481 S HN 0.381 nan 8.310 nan 0.000 0.467 482 Y N -0.090 120.349 120.300 0.231 0.000 2.314 482 Y HA 0.061 4.627 4.550 0.026 0.000 0.293 482 Y C 1.888 177.878 175.900 0.150 0.000 1.129 482 Y CA 0.919 59.124 58.100 0.175 0.000 1.201 482 Y CB -0.462 37.960 38.460 -0.064 0.000 0.999 482 Y HN 0.276 nan 8.280 nan 0.000 0.541 483 F N -1.271 118.873 119.950 0.323 0.000 2.186 483 F HA -0.177 4.366 4.527 0.028 0.000 0.299 483 F C 2.505 178.414 175.800 0.181 0.000 1.090 483 F CA 1.836 59.951 58.000 0.192 0.000 1.307 483 F CB -0.792 38.242 39.000 0.058 0.000 1.019 483 F HN 0.151 nan 8.300 nan 0.000 0.489 484 H N -1.096 118.144 119.070 0.283 0.000 2.326 484 H HA -0.216 4.356 4.556 0.027 0.000 0.301 484 H C 2.183 177.630 175.328 0.199 0.000 1.081 484 H CA 1.969 58.127 56.048 0.182 0.000 1.334 484 H CB -0.357 29.480 29.762 0.126 0.000 1.385 484 H HN 0.163 nan 8.280 nan 0.000 0.504 485 F N 0.612 120.713 119.950 0.253 0.000 2.069 485 F HA -0.234 4.309 4.527 0.027 0.000 0.298 485 F C 2.152 178.048 175.800 0.161 0.000 1.113 485 F CA 1.646 59.745 58.000 0.165 0.000 1.214 485 F CB -0.966 38.131 39.000 0.162 0.000 0.978 485 F HN 0.052 nan 8.300 nan 0.000 0.474 486 V N 0.931 120.798 119.914 -0.079 0.000 2.332 486 V HA -0.267 3.869 4.120 0.026 0.000 0.248 486 V C 2.844 178.937 176.094 -0.001 0.000 1.055 486 V CA 1.955 64.196 62.300 -0.098 0.000 1.038 486 V CB -1.827 30.148 31.823 0.253 0.000 0.651 486 V HN 0.593 nan 8.190 nan 0.000 0.450 487 G N -0.171 108.671 108.800 0.070 0.000 2.476 487 G HA2 -0.301 3.674 3.960 0.026 0.000 0.218 487 G HA3 -0.301 3.674 3.960 0.026 0.000 0.218 487 G C 1.743 176.683 174.900 0.067 0.000 1.164 487 G CA 1.061 46.203 45.100 0.071 0.000 0.768 487 G HN 0.447 nan 8.290 nan 0.000 0.560 488 R N -0.504 119.984 120.500 -0.021 0.000 2.081 488 R HA 0.011 4.367 4.340 0.026 0.000 0.235 488 R C 1.272 177.564 176.300 -0.013 0.000 1.131 488 R CA 0.370 56.465 56.100 -0.008 0.000 0.960 488 R CB -0.358 29.970 30.300 0.045 0.000 0.856 488 R HN 0.262 nan 8.270 nan 0.000 0.436 494 V N 0.347 120.345 119.914 0.140 0.000 2.287 494 V HA -0.227 3.909 4.120 0.026 0.000 0.248 494 V C 2.184 178.284 176.094 0.010 0.000 1.053 494 V CA 2.640 64.965 62.300 0.042 0.000 1.027 494 V CB -0.990 30.874 31.823 0.069 0.000 0.646 494 V HN 0.571 nan 8.190 nan 0.000 0.447 495 F N 0.338 120.227 119.950 -0.102 0.000 2.126 495 F HA -0.221 4.321 4.527 0.025 0.000 0.299 495 F C 2.337 177.963 175.800 -0.291 0.000 1.096 495 F CA 1.989 59.852 58.000 -0.228 0.000 1.255 495 F CB -0.164 38.677 39.000 -0.265 0.000 0.997 495 F HN 0.288 nan 8.300 nan 0.000 0.479 496 H N -0.740 118.466 119.070 0.225 0.000 2.517 496 H HA 0.266 4.838 4.556 0.027 0.000 0.282 496 H C 1.727 177.101 175.328 0.076 0.000 1.023 496 H CA 0.678 56.819 56.048 0.155 0.000 1.169 496 H CB -0.247 29.654 29.762 0.232 0.000 1.454 496 H HN 0.387 nan 8.280 nan 0.000 0.556 497 G N 1.586 110.425 108.800 0.064 0.000 2.176 497 G HA2 -0.275 3.700 3.960 0.026 0.000 0.252 497 G HA3 -0.275 3.700 3.960 0.026 0.000 0.252 497 G C -0.009 174.862 174.900 -0.049 0.000 1.024 497 G CA 0.418 45.499 45.100 -0.033 0.000 0.755 497 G HN 0.634 nan 8.290 nan 0.000 0.507 498 H N -0.743 118.273 119.070 -0.090 0.000 2.463 498 H HA 0.571 5.143 4.556 0.027 0.000 0.332 498 H C -0.736 174.466 175.328 -0.210 0.000 1.127 498 H CA -0.678 55.345 56.048 -0.041 0.000 1.238 498 H CB 0.956 30.771 29.762 0.088 0.000 1.478 498 H HN 0.129 nan 8.280 nan 0.000 0.499 499 Y N 4.617 124.583 120.300 -0.557 0.000 2.320 499 Y HA 0.174 4.740 4.550 0.026 0.000 0.334 499 Y C 0.836 176.422 175.900 -0.523 0.000 1.055 499 Y CA -0.674 57.206 58.100 -0.368 0.000 1.143 499 Y CB 0.925 39.249 38.460 -0.225 0.000 1.193 499 Y HN 0.486 nan 8.280 nan 0.000 0.477 500 I N -0.258 120.260 120.570 -0.086 0.000 2.677 500 I HA 0.395 4.580 4.170 0.026 0.000 0.305 500 I C -0.422 175.687 176.117 -0.013 0.000 0.988 500 I CA -0.937 60.346 61.300 -0.029 0.000 1.260 500 I CB 1.191 39.225 38.000 0.058 0.000 1.410 500 I HN 0.463 nan 8.210 nan 0.000 0.523 501 D N 4.601 124.978 120.400 -0.039 0.000 2.558 501 D HA 0.217 4.873 4.640 0.026 0.000 0.221 501 D C 0.167 176.403 176.300 -0.106 0.000 1.143 501 D CA -0.035 53.936 54.000 -0.047 0.000 1.010 501 D CB 0.630 41.409 40.800 -0.035 0.000 1.068 501 D HN 0.837 nan 8.370 nan 0.000 0.511 502 G N 0.041 108.796 108.800 -0.075 0.000 2.377 502 G HA2 0.426 4.402 3.960 0.026 0.000 0.316 502 G HA3 0.426 4.402 3.960 0.026 0.000 0.316 502 G C 0.878 175.639 174.900 -0.231 0.000 1.115 502 G CA -0.895 44.100 45.100 -0.174 0.000 0.952 502 G HN 0.340 nan 8.290 nan 0.000 0.441 503 G N 1.954 110.448 108.800 -0.509 0.000 3.383 503 G HA2 0.309 4.285 3.960 0.026 0.000 0.251 503 G HA3 0.309 4.285 3.960 0.026 0.000 0.251 503 G C 0.307 175.032 174.900 -0.292 0.000 1.203 503 G CA -0.591 44.337 45.100 -0.287 0.000 0.852 503 G HN 0.483 nan 8.290 nan 0.000 0.531 504 F N 1.477 121.319 119.950 -0.181 0.000 2.490 504 F HA 0.295 4.838 4.527 0.027 0.000 0.336 504 F C 1.663 177.434 175.800 -0.049 0.000 1.178 504 F CA -0.370 57.409 58.000 -0.368 0.000 1.301 504 F CB 0.506 38.796 39.000 -1.183 0.000 1.175 504 F HN -0.021 nan 8.300 nan 0.000 0.593 505 T N -0.532 114.144 114.554 0.204 0.000 2.828 505 T HA 0.255 4.621 4.350 0.026 0.000 0.290 505 T C 1.136 176.008 174.700 0.287 0.000 1.019 505 T CA -0.789 61.451 62.100 0.232 0.000 1.031 505 T CB 0.759 69.765 68.868 0.231 0.000 1.001 505 T HN 0.575 nan 8.240 nan 0.000 0.531 506 L N 1.196 122.566 121.223 0.245 0.000 2.042 506 L HA 0.007 4.363 4.340 0.026 0.000 0.210 506 L C -0.471 176.464 176.870 0.108 0.000 1.076 506 L CA 1.220 56.219 54.840 0.266 0.000 0.749 506 L CB -1.516 40.620 42.059 0.129 0.000 0.893 506 L HN 0.555 nan 8.230 nan 0.000 0.432 507 P HA -0.219 nan 4.420 nan 0.000 0.219 507 P C 1.496 178.487 177.300 -0.516 0.000 1.146 507 P CA 1.214 64.012 63.100 -0.504 0.000 0.808 507 P CB -0.063 30.994 31.700 -1.072 0.000 0.779 508 F N -0.336 119.421 119.950 -0.321 0.000 2.065 508 F HA -0.289 4.255 4.527 0.028 0.000 0.298 508 F C 2.002 177.661 175.800 -0.235 0.000 1.112 508 F CA 1.731 59.632 58.000 -0.166 0.000 1.212 508 F CB -0.976 37.916 39.000 -0.181 0.000 0.975 508 F HN -0.112 nan 8.300 nan 0.000 0.476 509 Y N 1.032 121.439 120.300 0.177 0.000 2.274 509 Y HA -0.221 4.344 4.550 0.024 0.000 0.290 509 Y C 2.518 178.374 175.900 -0.073 0.000 1.145 509 Y CA 1.609 59.723 58.100 0.023 0.000 1.203 509 Y CB -0.682 37.843 38.460 0.108 0.000 0.984 509 Y HN 0.170 nan 8.280 nan 0.000 0.533 510 K N -0.051 120.371 120.400 0.038 0.000 2.155 510 K HA -0.153 4.183 4.320 0.026 0.000 0.203 510 K C 1.640 178.196 176.600 -0.073 0.000 1.052 510 K CA 1.102 57.378 56.287 -0.018 0.000 0.948 510 K CB -0.196 32.277 32.500 -0.044 0.000 0.728 510 K HN 0.233 nan 8.250 nan 0.000 0.448 511 Q N 0.985 120.676 119.800 -0.181 0.000 2.084 511 Q HA -0.094 4.262 4.340 0.026 0.000 0.202 511 Q C 2.130 178.186 176.000 0.094 0.000 0.978 511 Q CA 0.980 56.672 55.803 -0.185 0.000 0.844 511 Q CB -0.319 28.003 28.738 -0.694 0.000 0.898 511 Q HN 0.271 nan 8.270 nan 0.000 0.426 512 L N 0.327 121.579 121.223 0.049 0.000 2.191 512 L HA -0.124 4.232 4.340 0.026 0.000 0.212 512 L C 1.974 178.847 176.870 0.005 0.000 1.103 512 L CA 1.294 56.092 54.840 -0.070 0.000 0.769 512 L CB -0.394 41.447 42.059 -0.364 0.000 0.908 512 L HN 0.156 nan 8.230 nan 0.000 0.438 513 L N -1.443 119.798 121.223 0.030 0.000 2.558 513 L HA 0.222 4.578 4.340 0.026 0.000 0.225 513 L C 1.455 178.361 176.870 0.061 0.000 1.128 513 L CA 0.570 55.446 54.840 0.059 0.000 0.868 513 L CB -0.399 41.702 42.059 0.070 0.000 1.006 513 L HN 0.433 nan 8.230 nan 0.000 0.454 514 G N 0.555 109.389 108.800 0.057 0.000 2.136 514 G HA2 -0.266 3.710 3.960 0.026 0.000 0.242 514 G HA3 -0.266 3.710 3.960 0.026 0.000 0.242 514 G C 0.139 175.061 174.900 0.037 0.000 0.989 514 G CA -0.121 45.013 45.100 0.057 0.000 0.682 514 G HN 0.345 nan 8.290 nan 0.000 0.522 515 K N 0.700 121.110 120.400 0.017 0.000 2.130 515 K HA 0.564 4.900 4.320 0.026 0.000 0.268 515 K C 0.497 177.083 176.600 -0.024 0.000 0.983 515 K CA -0.448 55.841 56.287 0.004 0.000 0.893 515 K CB 1.312 33.813 32.500 0.003 0.000 1.066 515 K HN 0.095 nan 8.250 nan 0.000 0.450 516 S N 2.422 118.115 115.700 -0.012 0.000 2.562 516 S HA 0.102 4.587 4.470 0.026 0.000 0.281 516 S C 0.467 175.038 174.600 -0.048 0.000 1.333 516 S CA -0.605 57.585 58.200 -0.017 0.000 1.052 516 S CB 0.202 63.408 63.200 0.010 0.000 0.884 516 S HN 0.281 nan 8.310 nan 0.000 0.506 517 I N 3.554 124.084 120.570 -0.067 0.000 2.692 517 I HA 0.109 4.295 4.170 0.026 0.000 0.284 517 I C 1.290 177.388 176.117 -0.032 0.000 1.159 517 I CA 0.243 61.484 61.300 -0.097 0.000 1.423 517 I CB -0.175 37.764 38.000 -0.101 0.000 1.380 517 I HN 0.682 nan 8.210 nan 0.000 0.580 518 T N 2.800 117.333 114.554 -0.035 0.000 2.942 518 T HA 0.414 4.780 4.350 0.026 0.000 0.289 518 T C 0.831 175.547 174.700 0.026 0.000 1.044 518 T CA -0.804 61.298 62.100 0.004 0.000 1.023 518 T CB 1.676 70.546 68.868 0.003 0.000 1.123 518 T HN 0.371 nan 8.240 nan 0.000 0.512 519 L N 0.674 121.933 121.223 0.059 0.000 2.083 519 L HA 0.006 4.362 4.340 0.026 0.000 0.209 519 L C 1.912 178.882 176.870 0.167 0.000 1.083 519 L CA 1.955 56.861 54.840 0.110 0.000 0.752 519 L CB -1.142 40.973 42.059 0.093 0.000 0.899 519 L HN 0.733 nan 8.230 nan 0.000 0.433 520 D N 0.064 120.528 120.400 0.107 0.000 2.116 520 D HA -0.165 4.491 4.640 0.026 0.000 0.193 520 D C 0.684 176.943 176.300 -0.068 0.000 0.998 520 D CA 1.152 55.178 54.000 0.043 0.000 0.836 520 D CB -0.398 40.416 40.800 0.022 0.000 0.951 520 D HN 0.467 nan 8.370 nan 0.000 0.449 524 L N 1.135 122.299 121.223 -0.098 0.000 2.049 524 L HA -0.024 4.331 4.340 0.026 0.000 0.203 524 L C 2.289 179.165 176.870 0.010 0.000 1.074 524 L CA 1.233 56.057 54.840 -0.027 0.000 0.749 524 L CB -0.432 41.624 42.059 -0.004 0.000 0.907 524 L HN 0.048 nan 8.230 nan 0.000 0.439 525 V N -1.156 118.776 119.914 0.029 0.000 2.332 525 V HA -0.226 3.910 4.120 0.026 0.000 0.248 525 V C 0.513 176.637 176.094 0.050 0.000 1.055 525 V CA 1.740 64.087 62.300 0.078 0.000 1.038 525 V CB -0.328 31.585 31.823 0.150 0.000 0.651 525 V HN 0.472 nan 8.190 nan 0.000 0.450 526 D N -1.916 118.507 120.400 0.039 0.000 2.351 526 D HA 0.193 4.849 4.640 0.026 0.000 0.235 526 D C -2.321 174.013 176.300 0.056 0.000 1.331 526 D CA -1.091 52.934 54.000 0.042 0.000 0.959 526 D CB 1.842 42.670 40.800 0.046 0.000 1.432 526 D HN 0.097 nan 8.370 nan 0.000 0.544 527 P HA 0.069 nan 4.420 nan 0.000 0.221 527 P C 0.864 178.220 177.300 0.093 0.000 1.155 527 P CA 0.455 63.594 63.100 0.064 0.000 0.812 527 P CB 0.825 32.544 31.700 0.033 0.000 0.801 528 D N -0.232 120.203 120.400 0.058 0.000 2.117 528 D HA -0.112 4.544 4.640 0.026 0.000 0.198 528 D C 1.880 178.205 176.300 0.043 0.000 0.982 528 D CA 0.826 54.850 54.000 0.041 0.000 0.828 528 D CB -0.742 40.073 40.800 0.026 0.000 0.967 528 D HN 0.051 nan 8.370 nan 0.000 0.464 529 L N 0.490 121.743 121.223 0.050 0.000 2.093 529 L HA -0.137 4.219 4.340 0.026 0.000 0.208 529 L C 2.161 179.047 176.870 0.026 0.000 1.085 529 L CA 1.706 56.555 54.840 0.015 0.000 0.755 529 L CB -0.617 41.443 42.059 0.001 0.000 0.904 529 L HN 0.174 nan 8.230 nan 0.000 0.435 530 H N -0.237 118.822 119.070 -0.019 0.000 2.290 530 H HA -0.211 4.359 4.556 0.023 0.000 0.298 530 H C 1.946 177.283 175.328 0.015 0.000 1.087 530 H CA 2.355 58.399 56.048 -0.006 0.000 1.291 530 H CB 0.052 29.816 29.762 0.004 0.000 1.369 530 H HN 0.533 nan 8.280 nan 0.000 0.492 531 N N -0.273 118.409 118.700 -0.030 0.000 2.069 531 N HA -0.141 4.615 4.740 0.026 0.000 0.191 531 N C 2.180 177.679 175.510 -0.017 0.000 1.031 531 N CA 1.413 54.425 53.050 -0.063 0.000 0.852 531 N CB -0.027 38.452 38.487 -0.013 0.000 1.018 531 N HN 0.175 nan 8.380 nan 0.000 0.423 532 S N 0.795 116.498 115.700 0.005 0.000 2.370 532 S HA -0.069 4.417 4.470 0.026 0.000 0.226 532 S C 1.923 176.613 174.600 0.149 0.000 1.033 532 S CA 0.909 59.158 58.200 0.082 0.000 1.011 532 S CB -0.211 63.024 63.200 0.058 0.000 0.852 532 S HN 0.251 nan 8.310 nan 0.000 0.457 533 L N 0.627 121.861 121.223 0.018 0.000 2.131 533 L HA 0.011 4.367 4.340 0.026 0.000 0.206 533 L C 2.302 179.171 176.870 -0.002 0.000 1.087 533 L CA 0.548 55.389 54.840 0.001 0.000 0.767 533 L CB -0.619 41.391 42.059 -0.082 0.000 0.917 533 L HN 0.176 nan 8.230 nan 0.000 0.441 534 V N -0.672 119.192 119.914 -0.084 0.000 2.332 534 V HA -0.301 3.835 4.120 0.026 0.000 0.248 534 V C 2.133 178.257 176.094 0.051 0.000 1.055 534 V CA 2.083 64.333 62.300 -0.084 0.000 1.038 534 V CB -0.561 31.130 31.823 -0.221 0.000 0.651 534 V HN 0.631 nan 8.190 nan 0.000 0.450 535 W N 0.469 121.715 121.300 -0.091 0.000 2.358 535 W HA -0.153 4.524 4.660 0.028 0.000 0.303 535 W C 2.171 178.666 176.519 -0.040 0.000 1.208 535 W CA 1.613 58.923 57.345 -0.057 0.000 1.274 535 W CB -0.270 29.160 29.460 -0.050 0.000 1.138 535 W HN 0.192 nan 8.180 nan 0.000 0.515 536 I N 0.006 120.571 120.570 -0.008 0.000 2.163 536 I HA -0.343 3.842 4.170 0.026 0.000 0.243 536 I C 2.219 178.224 176.117 -0.187 0.000 1.085 536 I CA 1.082 62.269 61.300 -0.187 0.000 1.347 536 I CB -0.742 37.268 38.000 0.017 0.000 1.044 536 I HN -0.031 nan 8.210 nan 0.000 0.408 537 L N 0.156 121.329 121.223 -0.084 0.000 2.141 537 L HA -0.152 4.204 4.340 0.026 0.000 0.209 537 L C 2.085 178.897 176.870 -0.097 0.000 1.094 537 L CA 1.773 56.574 54.840 -0.066 0.000 0.763 537 L CB -0.765 41.280 42.059 -0.023 0.000 0.908 537 L HN 0.257 nan 8.230 nan 0.000 0.437 538 E N -1.250 118.878 120.200 -0.120 0.000 2.474 538 E HA 0.104 4.470 4.350 0.026 0.000 0.195 538 E C -0.279 176.231 176.600 -0.149 0.000 1.039 538 E CA -0.058 56.285 56.400 -0.095 0.000 0.881 538 E CB 0.300 29.977 29.700 -0.039 0.000 0.970 538 E HN 0.497 nan 8.360 nan 0.000 0.486 539 N N 0.214 118.751 118.700 -0.270 0.000 2.329 539 N HA 0.062 4.818 4.740 0.026 0.000 0.282 539 N C -1.551 173.755 175.510 -0.340 0.000 1.198 539 N CA -0.720 52.134 53.050 -0.327 0.000 0.790 539 N CB 1.557 39.712 38.487 -0.554 0.000 1.579 539 N HN -0.148 nan 8.380 nan 0.000 0.475 540 D N 1.664 121.917 120.400 -0.246 0.000 2.383 540 D HA 0.095 4.751 4.640 0.026 0.000 0.245 540 D C 0.578 176.718 176.300 -0.266 0.000 1.263 540 D CA -0.298 53.578 54.000 -0.207 0.000 0.936 540 D CB 0.284 41.009 40.800 -0.124 0.000 1.053 540 D HN 0.542 nan 8.370 nan 0.000 0.507 541 I N 0.335 120.708 120.570 -0.328 0.000 3.684 541 I HA 0.118 4.304 4.170 0.026 0.000 0.304 541 I C 0.601 176.599 176.117 -0.198 0.000 1.278 541 I CA -0.461 60.620 61.300 -0.366 0.000 1.272 541 I CB -0.960 36.755 38.000 -0.475 0.000 1.029 541 I HN -0.014 nan 8.210 nan 0.000 0.458 542 T N 2.738 117.207 114.554 -0.142 0.000 2.800 542 T HA 0.332 4.698 4.350 0.026 0.000 0.283 542 T C 1.359 176.019 174.700 -0.068 0.000 0.999 542 T CA 1.055 63.101 62.100 -0.090 0.000 1.176 542 T CB 0.131 68.960 68.868 -0.066 0.000 0.973 542 T HN 0.819 nan 8.240 nan 0.000 0.519 543 G N 2.980 111.747 108.800 -0.055 0.000 4.165 543 G HA2 -0.369 3.607 3.960 0.026 0.000 0.211 543 G HA3 -0.369 3.607 3.960 0.026 0.000 0.211 543 G C 1.234 176.118 174.900 -0.026 0.000 1.469 543 G CA 0.610 45.690 45.100 -0.032 0.000 0.964 543 G HN 1.051 nan 8.290 nan 0.000 0.613 544 V N 1.989 121.896 119.914 -0.013 0.000 2.231 544 V HA -0.170 3.966 4.120 0.026 0.000 0.250 544 V C 2.617 178.711 176.094 -0.001 0.000 1.058 544 V CA 3.467 65.783 62.300 0.027 0.000 1.022 544 V CB -0.567 31.321 31.823 0.109 0.000 0.640 544 V HN 1.260 nan 8.190 nan 0.000 0.445 545 L N 1.256 122.453 121.223 -0.044 0.000 1.971 545 L HA -0.094 4.262 4.340 0.026 0.000 0.215 545 L C 1.688 178.407 176.870 -0.253 0.000 1.072 545 L CA 2.616 57.357 54.840 -0.164 0.000 0.758 545 L CB -1.094 40.848 42.059 -0.196 0.000 0.889 545 L HN 0.855 nan 8.230 nan 0.000 0.433 546 D N -0.940 119.384 120.400 -0.127 0.000 2.723 546 D HA -0.250 4.406 4.640 0.026 0.000 0.236 546 D C -0.221 176.125 176.300 0.077 0.000 1.138 546 D CA 0.836 54.818 54.000 -0.031 0.000 0.676 546 D CB -1.483 39.322 40.800 0.009 0.000 1.069 546 D HN 0.738 nan 8.370 nan 0.000 0.430 547 H N -1.084 117.959 119.070 -0.045 0.000 2.567 547 H HA 0.626 5.197 4.556 0.025 0.000 0.345 547 H C 1.039 176.318 175.328 -0.080 0.000 1.169 547 H CA -0.378 55.638 56.048 -0.054 0.000 1.227 547 H CB 1.401 31.124 29.762 -0.065 0.000 1.607 547 H HN 0.197 nan 8.280 nan 0.000 0.534 548 T N -1.739 112.877 114.554 0.103 0.000 2.922 548 T HA 0.214 4.579 4.350 0.026 0.000 0.281 548 T C 0.489 175.284 174.700 0.158 0.000 1.005 548 T CA -0.783 61.386 62.100 0.115 0.000 0.982 548 T CB 0.569 69.499 68.868 0.104 0.000 1.158 548 T HN 0.441 nan 8.240 nan 0.000 0.566 549 F N -0.067 119.921 119.950 0.063 0.000 2.754 549 F HA 0.251 4.789 4.527 0.018 0.000 0.303 549 F C 1.265 177.050 175.800 -0.024 0.000 1.196 549 F CA -0.523 57.551 58.000 0.124 0.000 1.416 549 F CB -0.092 38.954 39.000 0.078 0.000 1.092 549 F HN 0.486 nan 8.300 nan 0.000 0.541 550 C N 2.325 121.661 119.300 0.059 0.000 2.251 550 C HA 0.666 5.141 4.460 0.026 0.000 0.323 550 C C 0.156 175.061 174.990 -0.141 0.000 1.241 550 C CA -0.937 58.030 59.018 -0.085 0.000 1.601 550 C CB -0.925 26.785 27.740 -0.049 0.000 2.251 550 C HN 0.138 nan 8.230 nan 0.000 0.488 551 V N 3.883 123.610 119.914 -0.312 0.000 2.532 551 V HA 0.630 4.766 4.120 0.026 0.000 0.295 551 V C -0.297 175.703 176.094 -0.156 0.000 1.041 551 V CA -0.412 61.674 62.300 -0.356 0.000 0.926 551 V CB 1.495 32.797 31.823 -0.868 0.000 0.992 551 V HN 0.865 nan 8.190 nan 0.000 0.457 552 E N 3.601 123.803 120.200 0.003 0.000 2.191 552 E HA 0.549 4.915 4.350 0.026 0.000 0.278 552 E C -1.066 175.717 176.600 0.304 0.000 0.972 552 E CA -0.618 55.858 56.400 0.127 0.000 0.804 552 E CB 1.075 30.808 29.700 0.055 0.000 1.110 552 E HN 1.045 nan 8.360 nan 0.000 0.394 553 H N 1.433 120.592 119.070 0.148 0.000 2.996 553 H HA 0.277 4.850 4.556 0.028 0.000 0.368 553 H C -1.349 174.019 175.328 0.067 0.000 1.185 553 H CA -1.038 55.100 56.048 0.150 0.000 1.160 553 H CB 1.061 30.969 29.762 0.243 0.000 1.820 553 H HN 0.393 nan 8.280 nan 0.000 0.547 554 N N 1.645 120.350 118.700 0.007 0.000 2.420 554 N HA 0.377 5.133 4.740 0.026 0.000 0.249 554 N C -1.119 174.310 175.510 -0.135 0.000 1.033 554 N CA -0.135 52.867 53.050 -0.080 0.000 0.944 554 N CB 0.888 39.357 38.487 -0.031 0.000 1.113 554 N HN 0.723 nan 8.380 nan 0.000 0.502 555 A N 4.204 126.898 122.820 -0.210 0.000 2.304 555 A HA 0.420 4.756 4.320 0.026 0.000 0.314 555 A C -0.765 176.694 177.584 -0.208 0.000 1.187 555 A CA -0.501 51.347 52.037 -0.315 0.000 0.810 555 A CB 0.070 18.939 19.000 -0.219 0.000 1.183 555 A HN 0.804 nan 8.150 nan 0.000 0.487 556 Y N 1.158 121.450 120.300 -0.013 0.000 3.234 556 Y HA -0.275 4.291 4.550 0.027 0.000 0.207 556 Y C 1.684 177.574 175.900 -0.017 0.000 1.316 556 Y CA 1.106 59.197 58.100 -0.015 0.000 1.309 556 Y CB -1.466 36.984 38.460 -0.015 0.000 1.408 556 Y HN 2.129 nan 8.280 nan 0.000 0.544 557 G N -0.585 108.245 108.800 0.051 0.000 2.284 557 G HA2 -0.387 3.589 3.960 0.026 0.000 0.261 557 G HA3 -0.387 3.589 3.960 0.026 0.000 0.261 557 G C -0.002 174.907 174.900 0.015 0.000 0.997 557 G CA 0.667 45.786 45.100 0.032 0.000 0.621 557 G HN 0.568 nan 8.290 nan 0.000 0.534 558 E N 0.633 120.841 120.200 0.012 0.000 2.166 558 E HA 0.568 4.934 4.350 0.026 0.000 0.275 558 E C 0.492 177.060 176.600 -0.054 0.000 0.941 558 E CA -1.037 55.360 56.400 -0.005 0.000 0.784 558 E CB 0.445 30.157 29.700 0.020 0.000 1.115 558 E HN 0.082 nan 8.360 nan 0.000 0.399 559 I N 5.613 126.155 120.570 -0.046 0.000 2.505 559 I HA 0.063 4.249 4.170 0.026 0.000 0.287 559 I C -0.108 175.953 176.117 -0.093 0.000 1.104 559 I CA -0.073 61.187 61.300 -0.067 0.000 1.387 559 I CB -0.411 37.574 38.000 -0.025 0.000 1.404 559 I HN 0.520 nan 8.210 nan 0.000 0.528 560 I N 6.556 127.004 120.570 -0.202 0.000 2.377 560 I HA 0.228 4.414 4.170 0.026 0.000 0.293 560 I C 0.324 176.426 176.117 -0.024 0.000 0.987 560 I CA -0.869 60.329 61.300 -0.170 0.000 1.185 560 I CB 1.385 39.160 38.000 -0.374 0.000 1.341 560 I HN 0.400 nan 8.210 nan 0.000 0.455 561 Q N 5.283 125.104 119.800 0.035 0.000 2.349 561 Q HA 0.235 4.591 4.340 0.026 0.000 0.254 561 Q C -0.331 175.722 176.000 0.088 0.000 0.980 561 Q CA -0.022 55.808 55.803 0.046 0.000 0.924 561 Q CB 0.977 29.719 28.738 0.006 0.000 1.209 561 Q HN 0.453 nan 8.270 nan 0.000 0.445 562 H N 2.630 121.668 119.070 -0.053 0.000 2.551 562 H HA 0.234 4.805 4.556 0.024 0.000 0.321 562 H C -0.752 174.404 175.328 -0.287 0.000 1.028 562 H CA -0.359 55.596 56.048 -0.156 0.000 1.215 562 H CB 0.889 30.510 29.762 -0.236 0.000 1.414 562 H HN 0.530 nan 8.280 nan 0.000 0.480 563 E N 5.178 125.021 120.200 -0.595 0.000 2.265 563 E HA -0.036 4.330 4.350 0.026 0.000 0.272 563 E C 0.738 176.933 176.600 -0.675 0.000 1.067 563 E CA -0.482 55.631 56.400 -0.478 0.000 0.900 563 E CB 1.192 30.733 29.700 -0.265 0.000 1.017 563 E HN 0.480 nan 8.360 nan 0.000 0.431 564 L N 3.603 124.603 121.223 -0.372 0.000 2.275 564 L HA -0.078 4.277 4.340 0.026 0.000 0.215 564 L C 0.717 177.578 176.870 -0.014 0.000 1.119 564 L CA 1.558 56.286 54.840 -0.187 0.000 0.790 564 L CB -1.051 40.955 42.059 -0.089 0.000 0.919 564 L HN 0.522 nan 8.230 nan 0.000 0.443 565 K N -2.809 117.584 120.400 -0.011 0.000 2.579 565 K HA 0.468 4.804 4.320 0.026 0.000 0.284 565 K C -2.904 173.659 176.600 -0.063 0.000 0.990 565 K CA -1.806 54.469 56.287 -0.020 0.000 0.880 565 K CB 0.849 33.344 32.500 -0.008 0.000 1.488 565 K HN -0.401 nan 8.250 nan 0.000 0.425 566 P HA -0.092 nan 4.420 nan 0.000 0.263 566 P C -0.262 176.995 177.300 -0.071 0.000 1.175 566 P CA 0.693 63.757 63.100 -0.060 0.000 0.761 566 P CB 0.190 31.862 31.700 -0.047 0.000 0.794 567 N N 1.780 120.444 118.700 -0.059 0.000 2.828 567 N HA -0.212 4.543 4.740 0.026 0.000 0.248 567 N C 1.178 176.659 175.510 -0.048 0.000 1.044 567 N CA 0.706 53.724 53.050 -0.053 0.000 0.851 567 N CB -1.258 37.195 38.487 -0.056 0.000 1.136 567 N HN 0.714 nan 8.380 nan 0.000 0.572 568 G N 0.342 109.118 108.800 -0.041 0.000 4.161 568 G HA2 -0.284 3.692 3.960 0.026 0.000 0.216 568 G HA3 -0.284 3.692 3.960 0.026 0.000 0.216 568 G C 0.913 175.845 174.900 0.054 0.000 1.087 568 G CA 1.151 46.268 45.100 0.029 0.000 0.626 568 G HN 0.372 nan 8.290 nan 0.000 0.747 569 K N 1.193 121.600 120.400 0.013 0.000 3.226 569 K HA 0.281 4.617 4.320 0.026 0.000 0.268 569 K C 0.019 176.627 176.600 0.013 0.000 1.217 569 K CA -0.126 56.175 56.287 0.022 0.000 1.242 569 K CB 0.226 32.733 32.500 0.012 0.000 1.389 569 K HN 0.118 nan 8.250 nan 0.000 0.406 570 S N 0.587 116.302 115.700 0.025 0.000 2.429 570 S HA 0.380 4.866 4.470 0.026 0.000 0.302 570 S C 0.109 174.788 174.600 0.132 0.000 1.115 570 S CA -0.826 57.378 58.200 0.007 0.000 1.095 570 S CB 0.949 64.051 63.200 -0.164 0.000 0.987 570 S HN 0.217 nan 8.310 nan 0.000 0.474 571 I N 4.541 125.163 120.570 0.086 0.000 2.556 571 I HA 0.198 4.384 4.170 0.026 0.000 0.284 571 I C -2.171 174.021 176.117 0.125 0.000 1.114 571 I CA -1.925 59.429 61.300 0.090 0.000 1.418 571 I CB 0.567 38.590 38.000 0.037 0.000 1.394 571 I HN 0.353 nan 8.210 nan 0.000 0.552 572 P HA -0.046 nan 4.420 nan 0.000 0.257 572 P C -0.990 176.275 177.300 -0.059 0.000 1.162 572 P CA 0.406 63.462 63.100 -0.074 0.000 0.762 572 P CB 0.099 31.496 31.700 -0.505 0.000 0.753 573 V N 1.010 120.920 119.914 -0.007 0.000 3.141 573 V HA 0.484 4.620 4.120 0.026 0.000 0.312 573 V C 1.051 177.131 176.094 -0.024 0.000 1.157 573 V CA -0.681 61.607 62.300 -0.020 0.000 1.041 573 V CB 2.196 34.021 31.823 0.003 0.000 1.071 573 V HN 0.061 nan 8.190 nan 0.000 0.441 574 N N 0.104 118.780 118.700 -0.040 0.000 2.331 574 N HA -0.025 4.730 4.740 0.026 0.000 0.180 574 N C 1.010 176.514 175.510 -0.010 0.000 1.019 574 N CA 1.060 54.085 53.050 -0.041 0.000 0.881 574 N CB -0.092 38.360 38.487 -0.058 0.000 0.972 574 N HN 0.853 nan 8.380 nan 0.000 0.435 575 E N 0.991 121.190 120.200 -0.003 0.000 2.424 575 E HA 0.055 4.421 4.350 0.026 0.000 0.237 575 E C -0.763 175.846 176.600 0.015 0.000 1.381 575 E CA 0.002 56.402 56.400 -0.000 0.000 1.587 575 E CB -0.966 28.730 29.700 -0.006 0.000 1.398 575 E HN 0.170 nan 8.360 nan 0.000 0.439 576 E N -0.692 119.524 120.200 0.027 0.000 2.759 576 E HA -0.244 4.122 4.350 0.026 0.000 0.280 576 E C 0.508 177.160 176.600 0.087 0.000 1.009 576 E CA 0.347 56.776 56.400 0.049 0.000 0.849 576 E CB -0.911 28.809 29.700 0.034 0.000 1.415 576 E HN 0.254 nan 8.360 nan 0.000 0.412 577 N N 0.365 119.138 118.700 0.120 0.000 2.251 577 N HA -0.083 4.673 4.740 0.026 0.000 0.181 577 N C 1.704 177.399 175.510 0.310 0.000 1.019 577 N CA 1.640 54.849 53.050 0.266 0.000 0.862 577 N CB -0.067 38.625 38.487 0.342 0.000 0.992 577 N HN 0.527 nan 8.380 nan 0.000 0.429 578 K N 1.234 121.732 120.400 0.163 0.000 2.097 578 K HA -0.070 4.266 4.320 0.026 0.000 0.206 578 K C 1.524 178.230 176.600 0.177 0.000 1.049 578 K CA 1.206 57.571 56.287 0.131 0.000 0.933 578 K CB -0.122 32.390 32.500 0.020 0.000 0.717 578 K HN 0.011 nan 8.250 nan 0.000 0.442 579 K N 0.802 121.284 120.400 0.137 0.000 2.147 579 K HA -0.155 4.180 4.320 0.026 0.000 0.205 579 K C 2.229 178.922 176.600 0.155 0.000 1.049 579 K CA 1.596 57.954 56.287 0.119 0.000 0.936 579 K CB -0.018 32.531 32.500 0.081 0.000 0.722 579 K HN 0.421 nan 8.250 nan 0.000 0.446 580 E N 0.197 120.529 120.200 0.220 0.000 2.158 580 E HA -0.175 4.191 4.350 0.026 0.000 0.191 580 E C 1.847 178.639 176.600 0.320 0.000 0.982 580 E CA 0.484 57.042 56.400 0.264 0.000 0.823 580 E CB -0.036 29.849 29.700 0.308 0.000 0.766 580 E HN 0.274 nan 8.360 nan 0.000 0.468 581 Y N 1.073 121.457 120.300 0.140 0.000 2.097 581 Y HA -0.255 4.309 4.550 0.023 0.000 0.282 581 Y C 2.070 177.967 175.900 -0.005 0.000 1.152 581 Y CA 1.803 59.769 58.100 -0.224 0.000 1.136 581 Y CB -0.453 37.734 38.460 -0.454 0.000 0.975 581 Y HN -0.109 nan 8.280 nan 0.000 0.498 582 V N 0.956 120.921 119.914 0.085 0.000 2.358 582 V HA -0.277 3.859 4.120 0.026 0.000 0.246 582 V C 2.574 178.690 176.094 0.037 0.000 1.047 582 V CA 2.240 64.548 62.300 0.013 0.000 1.035 582 V CB -0.723 31.139 31.823 0.064 0.000 0.658 582 V HN 0.352 nan 8.190 nan 0.000 0.452 583 R N -0.242 120.303 120.500 0.074 0.000 2.081 583 R HA -0.126 4.230 4.340 0.026 0.000 0.235 583 R C 2.272 178.630 176.300 0.097 0.000 1.131 583 R CA 1.572 57.722 56.100 0.083 0.000 0.960 583 R CB -0.252 30.101 30.300 0.089 0.000 0.856 583 R HN 0.450 nan 8.270 nan 0.000 0.436 584 L N -0.867 120.414 121.223 0.096 0.000 2.093 584 L HA -0.183 4.173 4.340 0.026 0.000 0.208 584 L C 2.311 179.246 176.870 0.108 0.000 1.085 584 L CA 1.286 56.187 54.840 0.101 0.000 0.755 584 L CB -0.561 41.566 42.059 0.113 0.000 0.904 584 L HN 0.270 nan 8.230 nan 0.000 0.435 585 Y N -0.166 120.052 120.300 -0.136 0.000 2.145 585 Y HA -0.268 4.296 4.550 0.022 0.000 0.286 585 Y C 2.585 178.555 175.900 0.115 0.000 1.145 585 Y CA 1.302 59.346 58.100 -0.094 0.000 1.148 585 Y CB 0.077 38.295 38.460 -0.404 0.000 0.981 585 Y HN -0.183 nan 8.280 nan 0.000 0.507 586 V N 1.062 121.160 119.914 0.307 0.000 2.332 586 V HA -0.364 3.771 4.120 0.026 0.000 0.248 586 V C 1.945 178.149 176.094 0.184 0.000 1.055 586 V CA 2.322 64.745 62.300 0.204 0.000 1.038 586 V CB -0.595 31.292 31.823 0.107 0.000 0.651 586 V HN 0.526 nan 8.190 nan 0.000 0.450 587 N N -1.623 117.177 118.700 0.168 0.000 2.171 587 N HA -0.192 4.564 4.740 0.026 0.000 0.184 587 N C 1.606 177.206 175.510 0.150 0.000 1.021 587 N CA 1.635 54.765 53.050 0.134 0.000 0.854 587 N CB -0.246 38.304 38.487 0.106 0.000 0.994 587 N HN 0.697 nan 8.380 nan 0.000 0.426 588 W N 3.062 124.360 121.300 -0.003 0.000 2.318 588 W HA -0.105 4.568 4.660 0.021 0.000 0.313 588 W C 2.421 178.876 176.519 -0.106 0.000 1.221 588 W CA 1.372 58.664 57.345 -0.088 0.000 1.266 588 W CB -0.310 29.060 29.460 -0.149 0.000 1.150 588 W HN -0.103 nan 8.180 nan 0.000 0.496 589 R N -0.304 120.130 120.500 -0.111 0.000 2.092 589 R HA -0.179 4.177 4.340 0.026 0.000 0.231 589 R C 2.332 178.447 176.300 -0.308 0.000 1.119 589 R CA 1.663 57.527 56.100 -0.393 0.000 0.970 589 R CB -1.250 29.078 30.300 0.046 0.000 0.864 589 R HN 0.341 nan 8.270 nan 0.000 0.440 590 F N 0.987 120.803 119.950 -0.223 0.000 2.102 590 F HA -0.099 4.445 4.527 0.029 0.000 0.298 590 F C 1.631 177.280 175.800 -0.251 0.000 1.105 590 F CA 1.349 59.229 58.000 -0.200 0.000 1.239 590 F CB -0.147 38.758 39.000 -0.159 0.000 0.991 590 F HN -0.069 nan 8.300 nan 0.000 0.474 591 L N 0.801 121.734 121.223 -0.484 0.000 2.685 591 L HA 0.155 4.510 4.340 0.026 0.000 0.233 591 L C 0.602 177.189 176.870 -0.472 0.000 1.173 591 L CA -0.206 54.307 54.840 -0.545 0.000 0.961 591 L CB -0.571 41.297 42.059 -0.318 0.000 1.217 591 L HN -0.052 nan 8.230 nan 0.000 0.478 592 R N 0.707 120.843 120.500 -0.606 0.000 2.480 592 R HA 0.124 4.480 4.340 0.026 0.000 0.303 592 R C 1.236 177.275 176.300 -0.434 0.000 0.985 592 R CA 1.157 56.833 56.100 -0.707 0.000 1.051 592 R CB 0.186 29.855 30.300 -1.052 0.000 0.935 592 R HN 0.364 nan 8.270 nan 0.000 0.410 593 G N 4.029 112.656 108.800 -0.288 0.000 2.253 593 G HA2 -0.298 3.678 3.960 0.026 0.000 0.251 593 G HA3 -0.298 3.678 3.960 0.026 0.000 0.251 593 G C 0.544 175.386 174.900 -0.097 0.000 0.998 593 G CA 0.478 45.497 45.100 -0.134 0.000 0.621 593 G HN 0.749 nan 8.290 nan 0.000 0.524 594 I N -2.800 117.673 120.570 -0.161 0.000 3.966 594 I HA 0.551 4.737 4.170 0.026 0.000 0.324 594 I C 1.254 177.298 176.117 -0.122 0.000 1.517 594 I CA 0.134 61.346 61.300 -0.147 0.000 1.117 594 I CB 0.376 38.270 38.000 -0.176 0.000 1.190 594 I HN -0.020 nan 8.210 nan 0.000 0.466 595 E N 2.659 122.803 120.200 -0.095 0.000 2.031 595 E HA -0.115 4.251 4.350 0.026 0.000 0.193 595 E C 2.416 179.017 176.600 0.001 0.000 0.994 595 E CA 2.061 58.441 56.400 -0.034 0.000 0.800 595 E CB -0.204 29.485 29.700 -0.020 0.000 0.752 595 E HN 0.646 nan 8.360 nan 0.000 0.447 596 A N 0.585 123.390 122.820 -0.024 0.000 1.930 596 A HA -0.235 4.101 4.320 0.026 0.000 0.217 596 A C 2.062 179.560 177.584 -0.143 0.000 1.175 596 A CA 1.535 53.549 52.037 -0.039 0.000 0.627 596 A CB -0.463 18.535 19.000 -0.004 0.000 0.815 596 A HN 0.142 nan 8.150 nan 0.000 0.443 597 Q N -1.418 118.208 119.800 -0.290 0.000 2.050 597 Q HA -0.092 4.263 4.340 0.026 0.000 0.202 597 Q C 1.800 177.499 176.000 -0.503 0.000 0.980 597 Q CA 1.763 57.110 55.803 -0.760 0.000 0.840 597 Q CB -0.470 27.498 28.738 -1.284 0.000 0.898 597 Q HN 0.728 nan 8.270 nan 0.000 0.424 598 F N 0.298 120.044 119.950 -0.341 0.000 2.146 598 F HA -0.157 4.387 4.527 0.028 0.000 0.298 598 F C 1.776 177.489 175.800 -0.144 0.000 1.096 598 F CA 0.803 58.679 58.000 -0.206 0.000 1.275 598 F CB -0.189 38.707 39.000 -0.174 0.000 1.008 598 F HN 0.110 nan 8.300 nan 0.000 0.480 599 L N 0.615 121.804 121.223 -0.057 0.000 2.042 599 L HA -0.094 4.262 4.340 0.026 0.000 0.210 599 L C 2.457 179.245 176.870 -0.135 0.000 1.076 599 L CA 2.101 56.904 54.840 -0.063 0.000 0.749 599 L CB -1.192 40.891 42.059 0.040 0.000 0.893 599 L HN 0.159 nan 8.230 nan 0.000 0.432 600 A N -0.738 122.032 122.820 -0.082 0.000 1.898 600 A HA -0.185 4.150 4.320 0.026 0.000 0.216 600 A C 2.328 179.866 177.584 -0.076 0.000 1.181 600 A CA 1.818 53.874 52.037 0.033 0.000 0.620 600 A CB -0.968 18.121 19.000 0.148 0.000 0.819 600 A HN 0.508 nan 8.150 nan 0.000 0.442 601 L N -0.394 120.758 121.223 -0.117 0.000 1.990 601 L HA -0.288 4.068 4.340 0.026 0.000 0.213 601 L C 2.897 179.575 176.870 -0.320 0.000 1.072 601 L CA 2.381 57.132 54.840 -0.148 0.000 0.755 601 L CB -0.385 41.607 42.059 -0.111 0.000 0.889 601 L HN 0.652 nan 8.230 nan 0.000 0.432 602 Q N 0.111 119.555 119.800 -0.592 0.000 2.096 602 Q HA -0.293 4.063 4.340 0.026 0.000 0.204 602 Q C 2.107 177.999 176.000 -0.181 0.000 0.982 602 Q CA 2.072 57.591 55.803 -0.473 0.000 0.850 602 Q CB -0.101 28.264 28.738 -0.622 0.000 0.901 602 Q HN 0.555 nan 8.270 nan 0.000 0.422 603 K N -0.350 119.936 120.400 -0.191 0.000 2.026 603 K HA -0.096 4.240 4.320 0.026 0.000 0.208 603 K C 2.177 178.602 176.600 -0.291 0.000 1.048 603 K CA 1.122 57.326 56.287 -0.139 0.000 0.929 603 K CB -0.433 32.056 32.500 -0.018 0.000 0.713 603 K HN 0.400 nan 8.250 nan 0.000 0.439 604 G N 1.166 109.589 108.800 -0.628 0.000 2.446 604 G HA2 -0.296 3.680 3.960 0.026 0.000 0.217 604 G HA3 -0.296 3.680 3.960 0.026 0.000 0.217 604 G C 1.370 176.185 174.900 -0.142 0.000 1.168 604 G CA 0.736 45.501 45.100 -0.558 0.000 0.771 604 G HN 0.259 nan 8.290 nan 0.000 0.551 605 F N 2.044 121.871 119.950 -0.205 0.000 2.102 605 F HA -0.067 4.475 4.527 0.026 0.000 0.298 605 F C 2.319 178.075 175.800 -0.072 0.000 1.105 605 F CA 1.810 59.740 58.000 -0.115 0.000 1.239 605 F CB -0.057 38.863 39.000 -0.133 0.000 0.991 605 F HN 0.068 nan 8.300 nan 0.000 0.474 606 N N 0.497 119.179 118.700 -0.031 0.000 2.494 606 N HA -0.090 4.666 4.740 0.026 0.000 0.182 606 N C 1.510 176.987 175.510 -0.055 0.000 1.076 606 N CA 0.783 53.783 53.050 -0.084 0.000 0.908 606 N CB -0.284 38.220 38.487 0.028 0.000 0.967 606 N HN 0.536 nan 8.380 nan 0.000 0.449 607 E N 0.124 120.315 120.200 -0.015 0.000 2.265 607 E HA -0.072 4.294 4.350 0.026 0.000 0.196 607 E C 1.413 178.129 176.600 0.194 0.000 0.996 607 E CA 0.675 57.127 56.400 0.088 0.000 0.832 607 E CB 0.348 30.090 29.700 0.070 0.000 0.756 607 E HN 0.133 nan 8.360 nan 0.000 0.491 608 V N 0.520 120.451 119.914 0.027 0.000 2.795 608 V HA 0.007 4.143 4.120 0.026 0.000 0.243 608 V C 0.766 176.775 176.094 -0.142 0.000 1.069 608 V CA 0.605 62.943 62.300 0.063 0.000 1.089 608 V CB 0.535 32.316 31.823 -0.070 0.000 0.756 608 V HN 0.146 nan 8.190 nan 0.000 0.471 609 I N 1.862 122.222 120.570 -0.350 0.000 2.623 609 I HA 0.397 4.583 4.170 0.026 0.000 0.275 609 I C -2.918 172.991 176.117 -0.347 0.000 1.108 609 I CA -2.699 58.348 61.300 -0.421 0.000 1.120 609 I CB 0.731 38.317 38.000 -0.690 0.000 1.249 609 I HN 0.116 nan 8.210 nan 0.000 0.500 610 P HA 0.079 nan 4.420 nan 0.000 0.265 610 P C 0.942 178.083 177.300 -0.265 0.000 1.193 610 P CA 0.201 63.159 63.100 -0.238 0.000 0.765 610 P CB 0.952 32.477 31.700 -0.291 0.000 0.823 611 Q N 2.092 121.836 119.800 -0.093 0.000 2.181 611 Q HA -0.268 4.088 4.340 0.026 0.000 0.205 611 Q C 1.759 177.744 176.000 -0.025 0.000 0.980 611 Q CA 1.768 57.559 55.803 -0.020 0.000 0.862 611 Q CB -0.332 28.438 28.738 0.053 0.000 0.905 611 Q HN 0.673 nan 8.270 nan 0.000 0.429 612 H N -1.355 117.724 119.070 0.015 0.000 2.421 612 H HA -0.093 4.478 4.556 0.025 0.000 0.298 612 H C 1.614 176.959 175.328 0.027 0.000 1.087 612 H CA 1.319 57.380 56.048 0.021 0.000 1.330 612 H CB -0.469 29.298 29.762 0.009 0.000 1.388 612 H HN 0.221 nan 8.280 nan 0.000 0.526 613 L N -0.199 120.750 121.223 -0.458 0.000 2.362 613 L HA -0.052 4.304 4.340 0.026 0.000 0.219 613 L C 0.895 177.753 176.870 -0.020 0.000 1.134 613 L CA 0.270 54.974 54.840 -0.226 0.000 0.807 613 L CB -0.047 41.807 42.059 -0.341 0.000 0.927 613 L HN 0.316 nan 8.230 nan 0.000 0.447 614 L N -1.035 120.179 121.223 -0.015 0.000 2.728 614 L HA 0.089 4.445 4.340 0.026 0.000 0.238 614 L C 1.905 178.931 176.870 0.261 0.000 1.143 614 L CA 0.724 55.603 54.840 0.065 0.000 0.937 614 L CB -0.308 41.700 42.059 -0.086 0.000 1.225 614 L HN 0.028 nan 8.230 nan 0.000 0.507 615 K N -0.348 120.170 120.400 0.195 0.000 2.280 615 K HA -0.099 4.237 4.320 0.026 0.000 0.202 615 K C 1.600 178.292 176.600 0.153 0.000 1.047 615 K CA 1.670 58.050 56.287 0.156 0.000 0.942 615 K CB 0.137 32.710 32.500 0.122 0.000 0.739 615 K HN 0.456 nan 8.250 nan 0.000 0.457 616 T N -1.840 112.820 114.554 0.177 0.000 3.107 616 T HA 0.112 4.477 4.350 0.026 0.000 0.249 616 T C 0.372 175.058 174.700 -0.022 0.000 1.096 616 T CA -0.290 61.834 62.100 0.040 0.000 1.012 616 T CB -0.136 68.694 68.868 -0.064 0.000 0.977 616 T HN -0.188 nan 8.240 nan 0.000 0.527 617 F N 3.368 123.329 119.950 0.017 0.000 2.379 617 F HA 0.538 5.079 4.527 0.024 0.000 0.332 617 F C 0.625 176.436 175.800 0.019 0.000 1.096 617 F CA -1.640 56.370 58.000 0.017 0.000 1.105 617 F CB 0.938 39.953 39.000 0.025 0.000 1.189 617 F HN 0.182 nan 8.300 nan 0.000 0.515 618 D N 0.354 120.858 120.400 0.174 0.000 2.487 618 D HA 0.152 4.808 4.640 0.026 0.000 0.262 618 D C 0.895 177.270 176.300 0.126 0.000 1.130 618 D CA -0.571 53.499 54.000 0.117 0.000 1.038 618 D CB 0.335 41.170 40.800 0.058 0.000 1.142 618 D HN 0.497 nan 8.370 nan 0.000 0.575 619 E N 0.714 120.968 120.200 0.091 0.000 2.110 619 E HA -0.238 4.128 4.350 0.026 0.000 0.193 619 E C 1.298 177.922 176.600 0.040 0.000 0.988 619 E CA 1.216 57.677 56.400 0.102 0.000 0.804 619 E CB -0.425 29.344 29.700 0.115 0.000 0.745 619 E HN 0.553 nan 8.360 nan 0.000 0.458 620 K N 0.747 121.166 120.400 0.031 0.000 2.057 620 K HA -0.095 4.241 4.320 0.026 0.000 0.206 620 K C 2.300 178.895 176.600 -0.009 0.000 1.050 620 K CA 1.606 57.891 56.287 -0.003 0.000 0.935 620 K CB -0.042 32.463 32.500 0.009 0.000 0.715 620 K HN 0.214 nan 8.250 nan 0.000 0.439 621 E N 0.725 120.958 120.200 0.054 0.000 2.106 621 E HA -0.187 4.179 4.350 0.026 0.000 0.192 621 E C 1.945 178.641 176.600 0.160 0.000 0.984 621 E CA 0.706 57.182 56.400 0.126 0.000 0.806 621 E CB -0.041 29.769 29.700 0.183 0.000 0.750 621 E HN 0.076 nan 8.360 nan 0.000 0.458 622 L N 1.750 123.039 121.223 0.110 0.000 2.046 622 L HA -0.202 4.154 4.340 0.026 0.000 0.208 622 L C 2.309 179.037 176.870 -0.236 0.000 1.077 622 L CA 1.915 56.739 54.840 -0.025 0.000 0.747 622 L CB -0.409 41.648 42.059 -0.002 0.000 0.896 622 L HN 0.102 nan 8.230 nan 0.000 0.432 623 E N -0.547 119.342 120.200 -0.519 0.000 2.058 623 E HA -0.259 4.107 4.350 0.026 0.000 0.194 623 E C 2.232 178.659 176.600 -0.288 0.000 0.997 623 E CA 1.784 57.674 56.400 -0.850 0.000 0.801 623 E CB -0.290 28.933 29.700 -0.794 0.000 0.746 623 E HN 0.595 nan 8.360 nan 0.000 0.450 624 L N 1.166 122.317 121.223 -0.119 0.000 2.046 624 L HA -0.184 4.172 4.340 0.026 0.000 0.208 624 L C 2.819 179.761 176.870 0.121 0.000 1.077 624 L CA 1.466 56.307 54.840 0.002 0.000 0.747 624 L CB -0.642 41.431 42.059 0.024 0.000 0.896 624 L HN 0.423 nan 8.230 nan 0.000 0.432 625 I N -2.577 118.060 120.570 0.110 0.000 2.546 625 I HA -0.194 3.992 4.170 0.026 0.000 0.255 625 I C 2.267 178.435 176.117 0.086 0.000 1.163 625 I CA 1.330 62.717 61.300 0.146 0.000 1.457 625 I CB -0.200 37.858 38.000 0.096 0.000 1.092 625 I HN 0.103 nan 8.210 nan 0.000 0.434 626 I N 1.595 122.207 120.570 0.071 0.000 2.277 626 I HA -0.187 3.999 4.170 0.026 0.000 0.243 626 I C 1.921 178.148 176.117 0.184 0.000 1.094 626 I CA 1.489 62.851 61.300 0.104 0.000 1.393 626 I CB -0.106 37.994 38.000 0.167 0.000 1.078 626 I HN 0.591 nan 8.210 nan 0.000 0.417 627 C N -0.719 118.701 119.300 0.199 0.000 3.386 627 C HA 0.735 5.211 4.460 0.026 0.000 0.279 627 C C 1.039 176.080 174.990 0.086 0.000 1.508 627 C CA -0.405 58.728 59.018 0.192 0.000 1.801 627 C CB -0.653 27.151 27.740 0.106 0.000 2.798 627 C HN 0.658 nan 8.230 nan 0.000 0.605 628 G N 1.720 110.565 108.800 0.075 0.000 2.615 628 G HA2 -0.084 3.892 3.960 0.026 0.000 0.218 628 G HA3 -0.084 3.892 3.960 0.026 0.000 0.218 628 G C -0.922 173.889 174.900 -0.150 0.000 1.339 628 G CA -0.250 44.699 45.100 -0.251 0.000 0.884 628 G HN 0.633 nan 8.290 nan 0.000 0.559 629 L N 1.083 122.187 121.223 -0.198 0.000 2.307 629 L HA 0.614 4.970 4.340 0.026 0.000 0.282 629 L C 1.752 178.557 176.870 -0.109 0.000 1.051 629 L CA 0.114 54.878 54.840 -0.126 0.000 0.804 629 L CB 1.649 43.632 42.059 -0.127 0.000 1.197 629 L HN 0.953 nan 8.230 nan 0.000 0.431 630 G N 1.171 109.934 108.800 -0.062 0.000 2.719 630 G HA2 -0.077 3.899 3.960 0.026 0.000 0.211 630 G HA3 -0.077 3.899 3.960 0.026 0.000 0.211 630 G C 0.634 175.515 174.900 -0.032 0.000 1.140 630 G CA -0.139 44.934 45.100 -0.045 0.000 0.790 630 G HN 0.431 nan 8.290 nan 0.000 0.529 631 K N 1.518 121.905 120.400 -0.021 0.000 2.363 631 K HA 0.261 4.597 4.320 0.026 0.000 0.289 631 K C -0.363 176.255 176.600 0.029 0.000 1.063 631 K CA -0.169 56.121 56.287 0.005 0.000 0.967 631 K CB -0.170 32.334 32.500 0.006 0.000 0.987 631 K HN 0.062 nan 8.250 nan 0.000 0.473 632 I N 4.097 124.710 120.570 0.073 0.000 2.301 632 I HA 0.068 4.254 4.170 0.026 0.000 0.292 632 I C 0.034 176.279 176.117 0.214 0.000 1.046 632 I CA -0.486 60.911 61.300 0.161 0.000 1.282 632 I CB 0.935 39.043 38.000 0.181 0.000 1.409 632 I HN 0.605 nan 8.210 nan 0.000 0.484 633 D N 6.596 127.146 120.400 0.249 0.000 2.365 633 D HA 0.102 4.758 4.640 0.026 0.000 0.237 633 D C 0.952 177.373 176.300 0.201 0.000 1.190 633 D CA -0.186 53.928 54.000 0.190 0.000 0.867 633 D CB 1.661 42.547 40.800 0.144 0.000 1.050 633 D HN 0.253 nan 8.370 nan 0.000 0.491 634 V N 4.521 124.534 119.914 0.166 0.000 2.490 634 V HA -0.226 3.910 4.120 0.026 0.000 0.250 634 V C 2.093 178.115 176.094 -0.121 0.000 1.061 634 V CA 1.192 63.554 62.300 0.102 0.000 1.064 634 V CB -0.418 31.442 31.823 0.062 0.000 0.670 634 V HN 0.571 nan 8.190 nan 0.000 0.461 635 N N 0.460 119.104 118.700 -0.092 0.000 2.084 635 N HA -0.183 4.573 4.740 0.026 0.000 0.190 635 N C 1.731 177.168 175.510 -0.122 0.000 1.030 635 N CA 1.829 54.794 53.050 -0.142 0.000 0.849 635 N CB -0.440 38.003 38.487 -0.074 0.000 1.012 635 N HN 0.539 nan 8.380 nan 0.000 0.423 636 D N 0.177 120.564 120.400 -0.022 0.000 2.117 636 D HA -0.166 4.490 4.640 0.026 0.000 0.197 636 D C 1.748 178.010 176.300 -0.064 0.000 0.987 636 D CA 0.711 54.739 54.000 0.048 0.000 0.829 636 D CB -0.093 40.828 40.800 0.202 0.000 0.961 636 D HN 0.232 nan 8.370 nan 0.000 0.460 637 W N 1.740 122.637 121.300 -0.672 0.000 2.354 637 W HA -0.053 4.623 4.660 0.027 0.000 0.315 637 W C 2.124 178.273 176.519 -0.616 0.000 1.206 637 W CA 1.230 57.820 57.345 -1.257 0.000 1.290 637 W CB -0.793 27.953 29.460 -1.189 0.000 1.152 637 W HN -0.037 nan 8.180 nan 0.000 0.489 638 K N -0.387 119.648 120.400 -0.607 0.000 2.063 638 K HA -0.176 4.160 4.320 0.026 0.000 0.208 638 K C 1.927 178.312 176.600 -0.358 0.000 1.048 638 K CA 1.861 57.552 56.287 -0.995 0.000 0.928 638 K CB -0.595 31.227 32.500 -1.131 0.000 0.713 638 K HN -0.032 nan 8.250 nan 0.000 0.442 639 V N 1.766 121.550 119.914 -0.216 0.000 2.809 639 V HA -0.130 4.006 4.120 0.026 0.000 0.256 639 V C 0.878 176.991 176.094 0.031 0.000 1.080 639 V CA 1.237 63.488 62.300 -0.082 0.000 1.102 639 V CB -0.227 31.556 31.823 -0.067 0.000 0.705 639 V HN 0.320 nan 8.190 nan 0.000 0.475 640 N N 0.174 118.929 118.700 0.093 0.000 2.453 640 N HA 0.134 4.890 4.740 0.026 0.000 0.270 640 N C -0.149 175.548 175.510 0.313 0.000 1.195 640 N CA 0.098 53.269 53.050 0.201 0.000 0.902 640 N CB 0.912 39.556 38.487 0.261 0.000 1.186 640 N HN 0.302 nan 8.380 nan 0.000 0.510 641 T N 0.883 115.623 114.554 0.311 0.000 2.797 641 T HA 0.367 4.733 4.350 0.026 0.000 0.279 641 T C 0.324 175.201 174.700 0.296 0.000 0.991 641 T CA -0.613 61.755 62.100 0.447 0.000 0.979 641 T CB 1.878 71.135 68.868 0.648 0.000 0.943 641 T HN -0.087 nan 8.240 nan 0.000 0.444 642 R N 2.444 123.096 120.500 0.254 0.000 2.457 642 R HA 0.549 4.905 4.340 0.026 0.000 0.284 642 R C -0.579 175.792 176.300 0.118 0.000 1.024 642 R CA -0.589 55.602 56.100 0.151 0.000 1.025 642 R CB 0.927 31.292 30.300 0.109 0.000 1.063 642 R HN 0.558 nan 8.270 nan 0.000 0.493 643 L N 2.738 124.004 121.223 0.070 0.000 2.341 643 L HA 0.487 4.843 4.340 0.026 0.000 0.278 643 L C -0.057 176.813 176.870 -0.000 0.000 1.005 643 L CA -0.938 53.928 54.840 0.044 0.000 0.818 643 L CB 1.588 43.675 42.059 0.048 0.000 1.259 643 L HN 0.148 nan 8.230 nan 0.000 0.418 644 K N 2.810 123.222 120.400 0.021 0.000 2.463 644 K HA 0.346 4.682 4.320 0.026 0.000 0.255 644 K C -0.289 176.401 176.600 0.151 0.000 0.942 644 K CA -0.688 55.595 56.287 -0.007 0.000 0.814 644 K CB 1.287 33.759 32.500 -0.047 0.000 1.122 644 K HN 0.599 nan 8.250 nan 0.000 0.425 645 H N -1.175 117.934 119.070 0.065 0.000 2.899 645 H HA -0.188 4.384 4.556 0.026 0.000 0.282 645 H C -0.116 175.223 175.328 0.018 0.000 1.198 645 H CA 1.134 57.214 56.048 0.053 0.000 1.140 645 H CB -1.541 28.278 29.762 0.094 0.000 1.317 645 H HN 0.783 nan 8.280 nan 0.000 0.375 646 C N -1.835 117.494 119.300 0.048 0.000 3.239 646 C HA 0.712 5.188 4.460 0.026 0.000 0.329 646 C C 0.711 175.700 174.990 -0.002 0.000 1.252 646 C CA -0.210 58.818 59.018 0.017 0.000 1.323 646 C CB 1.906 29.651 27.740 0.008 0.000 1.663 646 C HN 0.529 nan 8.230 nan 0.000 0.487 647 T N -1.884 112.664 114.554 -0.010 0.000 2.952 647 T HA 0.675 5.041 4.350 0.026 0.000 0.286 647 T C -2.067 172.637 174.700 0.006 0.000 1.024 647 T CA -1.495 60.600 62.100 -0.008 0.000 1.029 647 T CB 1.334 70.192 68.868 -0.017 0.000 1.094 647 T HN 0.460 nan 8.240 nan 0.000 0.515 648 P HA -0.098 nan 4.420 nan 0.000 0.217 648 P C 0.901 178.213 177.300 0.020 0.000 1.148 648 P CA 1.176 64.298 63.100 0.036 0.000 0.828 648 P CB -0.018 31.696 31.700 0.023 0.000 0.783 649 D N -1.843 118.551 120.400 -0.010 0.000 2.349 649 D HA -0.004 4.651 4.640 0.026 0.000 0.214 649 D C 0.305 176.561 176.300 -0.073 0.000 1.063 649 D CA 0.050 54.031 54.000 -0.032 0.000 0.847 649 D CB -0.697 40.085 40.800 -0.030 0.000 0.933 649 D HN 0.116 nan 8.370 nan 0.000 0.513 650 S N -0.124 115.527 115.700 -0.082 0.000 2.593 650 S HA 0.122 4.607 4.470 0.026 0.000 0.269 650 S C 1.078 175.512 174.600 -0.278 0.000 1.334 650 S CA -0.572 57.539 58.200 -0.149 0.000 1.015 650 S CB 1.135 64.267 63.200 -0.114 0.000 0.912 650 S HN -0.093 nan 8.310 nan 0.000 0.541 651 N N 0.696 119.109 118.700 -0.478 0.000 2.084 651 N HA -0.083 4.673 4.740 0.026 0.000 0.190 651 N C 1.466 176.344 175.510 -1.054 0.000 1.030 651 N CA 1.159 53.558 53.050 -1.086 0.000 0.849 651 N CB -0.845 36.753 38.487 -1.482 0.000 1.012 651 N HN 0.676 nan 8.380 nan 0.000 0.423 652 I N 0.481 120.756 120.570 -0.493 0.000 2.286 652 I HA -0.184 4.002 4.170 0.026 0.000 0.248 652 I C 1.875 178.004 176.117 0.020 0.000 1.115 652 I CA 0.775 62.029 61.300 -0.077 0.000 1.392 652 I CB 0.019 38.019 38.000 0.000 0.000 1.065 652 I HN -0.109 nan 8.210 nan 0.000 0.418 653 V N 0.330 120.213 119.914 -0.051 0.000 2.407 653 V HA -0.238 3.898 4.120 0.026 0.000 0.245 653 V C 2.451 178.631 176.094 0.143 0.000 1.041 653 V CA 1.868 64.190 62.300 0.036 0.000 1.040 653 V CB -0.693 31.174 31.823 0.074 0.000 0.671 653 V HN 0.423 nan 8.190 nan 0.000 0.455 654 K N -0.813 119.603 120.400 0.027 0.000 2.032 654 K HA -0.230 4.106 4.320 0.026 0.000 0.209 654 K C 2.074 178.814 176.600 0.233 0.000 1.048 654 K CA 2.158 58.491 56.287 0.077 0.000 0.927 654 K CB -0.234 32.194 32.500 -0.120 0.000 0.712 654 K HN 0.458 nan 8.250 nan 0.000 0.441 655 W N 0.409 121.806 121.300 0.163 0.000 2.381 655 W HA -0.115 4.560 4.660 0.026 0.000 0.301 655 W C 2.079 178.727 176.519 0.215 0.000 1.205 655 W CA 0.276 57.770 57.345 0.250 0.000 1.285 655 W CB -1.283 28.366 29.460 0.315 0.000 1.133 655 W HN 0.121 nan 8.180 nan 0.000 0.521 656 F N -0.502 119.559 119.950 0.185 0.000 2.065 656 F HA -0.253 4.290 4.527 0.026 0.000 0.298 656 F C 2.068 177.709 175.800 -0.265 0.000 1.112 656 F CA 2.261 60.174 58.000 -0.145 0.000 1.212 656 F CB -0.809 37.950 39.000 -0.401 0.000 0.975 656 F HN -0.220 nan 8.300 nan 0.000 0.476 657 W N 0.666 121.987 121.300 0.035 0.000 2.436 657 W HA -0.061 4.615 4.660 0.026 0.000 0.284 657 W C 2.560 178.969 176.519 -0.183 0.000 1.225 657 W CA 0.901 58.136 57.345 -0.184 0.000 1.271 657 W CB -0.356 29.062 29.460 -0.069 0.000 1.114 657 W HN -0.060 nan 8.180 nan 0.000 0.559 658 K N 0.881 121.372 120.400 0.150 0.000 2.057 658 K HA -0.182 4.154 4.320 0.026 0.000 0.207 658 K C 2.164 178.818 176.600 0.090 0.000 1.049 658 K CA 1.688 58.015 56.287 0.068 0.000 0.931 658 K CB -0.316 32.146 32.500 -0.063 0.000 0.714 658 K HN 0.069 nan 8.250 nan 0.000 0.440 659 A N 0.518 123.378 122.820 0.067 0.000 1.873 659 A HA -0.091 4.245 4.320 0.026 0.000 0.215 659 A C 2.231 179.350 177.584 -0.775 0.000 1.186 659 A CA 1.572 53.494 52.037 -0.192 0.000 0.616 659 A CB -0.697 18.072 19.000 -0.385 0.000 0.823 659 A HN 0.156 nan 8.150 nan 0.000 0.442 660 V N 0.290 119.701 119.914 -0.840 0.000 2.324 660 V HA -0.329 3.807 4.120 0.026 0.000 0.250 660 V C 2.405 178.395 176.094 -0.174 0.000 1.060 660 V CA 2.493 64.420 62.300 -0.622 0.000 1.042 660 V CB -0.996 30.442 31.823 -0.642 0.000 0.650 660 V HN 0.658 nan 8.190 nan 0.000 0.450 661 E N -0.781 119.382 120.200 -0.062 0.000 2.110 661 E HA -0.232 4.134 4.350 0.026 0.000 0.193 661 E C 1.980 178.643 176.600 0.105 0.000 0.988 661 E CA 1.575 57.999 56.400 0.040 0.000 0.804 661 E CB -0.226 29.503 29.700 0.048 0.000 0.745 661 E HN 0.631 nan 8.360 nan 0.000 0.458 662 F N 0.767 120.739 119.950 0.036 0.000 2.206 662 F HA -0.005 4.538 4.527 0.027 0.000 0.298 662 F C 0.476 176.453 175.800 0.296 0.000 1.090 662 F CA 0.231 58.319 58.000 0.146 0.000 1.323 662 F CB 0.094 39.203 39.000 0.182 0.000 1.028 662 F HN -0.190 nan 8.300 nan 0.000 0.492 663 F N 2.815 122.783 119.950 0.030 0.000 2.612 663 F HA 0.035 4.578 4.527 0.026 0.000 0.389 663 F C 0.905 176.621 175.800 -0.140 0.000 1.055 663 F CA -0.875 57.094 58.000 -0.053 0.000 1.232 663 F CB -0.859 38.150 39.000 0.015 0.000 1.044 663 F HN 0.138 nan 8.300 nan 0.000 0.560 664 D N 2.010 122.391 120.400 -0.032 0.000 2.393 664 D HA 0.027 4.683 4.640 0.026 0.000 0.246 664 D C 0.897 177.192 176.300 -0.007 0.000 1.275 664 D CA -0.293 53.667 54.000 -0.068 0.000 0.979 664 D CB 0.301 41.028 40.800 -0.122 0.000 1.101 664 D HN 0.588 nan 8.370 nan 0.000 0.505 665 E N -0.661 119.524 120.200 -0.024 0.000 2.118 665 E HA -0.253 4.113 4.350 0.026 0.000 0.195 665 E C 1.650 178.211 176.600 -0.063 0.000 0.992 665 E CA 1.207 57.598 56.400 -0.015 0.000 0.804 665 E CB -0.049 29.633 29.700 -0.031 0.000 0.741 665 E HN 0.698 nan 8.360 nan 0.000 0.458 666 E N 1.179 121.306 120.200 -0.121 0.000 2.077 666 E HA -0.198 4.168 4.350 0.026 0.000 0.193 666 E C 2.102 178.611 176.600 -0.153 0.000 0.989 666 E CA 0.847 57.131 56.400 -0.193 0.000 0.800 666 E CB 0.106 29.683 29.700 -0.204 0.000 0.746 666 E HN 0.117 nan 8.360 nan 0.000 0.452 667 R N -0.008 120.396 120.500 -0.161 0.000 2.096 667 R HA -0.082 4.274 4.340 0.026 0.000 0.235 667 R C 2.580 178.857 176.300 -0.040 0.000 1.127 667 R CA 1.505 57.446 56.100 -0.264 0.000 0.968 667 R CB -0.163 29.773 30.300 -0.606 0.000 0.861 667 R HN 0.112 nan 8.270 nan 0.000 0.440 668 R N 0.229 120.812 120.500 0.140 0.000 2.075 668 R HA -0.037 4.319 4.340 0.026 0.000 0.232 668 R C 2.387 178.849 176.300 0.271 0.000 1.126 668 R CA 1.263 57.574 56.100 0.351 0.000 0.963 668 R CB -0.372 30.157 30.300 0.382 0.000 0.858 668 R HN 0.202 nan 8.270 nan 0.000 0.435 669 A N 1.569 124.457 122.820 0.113 0.000 1.883 669 A HA -0.213 4.123 4.320 0.026 0.000 0.217 669 A C 2.098 179.794 177.584 0.188 0.000 1.186 669 A CA 1.446 53.528 52.037 0.075 0.000 0.624 669 A CB -0.431 18.491 19.000 -0.129 0.000 0.822 669 A HN 0.240 nan 8.150 nan 0.000 0.444 670 R N -1.227 119.366 120.500 0.156 0.000 2.081 670 R HA -0.105 4.251 4.340 0.026 0.000 0.235 670 R C 2.137 178.598 176.300 0.269 0.000 1.131 670 R CA 1.374 57.602 56.100 0.212 0.000 0.960 670 R CB -0.660 29.691 30.300 0.084 0.000 0.856 670 R HN 0.490 nan 8.270 nan 0.000 0.436 671 L N 1.109 122.514 121.223 0.303 0.000 2.017 671 L HA -0.151 4.205 4.340 0.026 0.000 0.208 671 L C 2.117 179.352 176.870 0.608 0.000 1.073 671 L CA 1.507 56.647 54.840 0.500 0.000 0.745 671 L CB -0.656 41.783 42.059 0.634 0.000 0.894 671 L HN 0.093 nan 8.230 nan 0.000 0.432 672 L N -0.333 121.184 121.223 0.491 0.000 2.012 672 L HA -0.269 4.087 4.340 0.026 0.000 0.210 672 L C 2.651 179.713 176.870 0.320 0.000 1.073 672 L CA 2.264 57.315 54.840 0.351 0.000 0.748 672 L CB -0.899 41.193 42.059 0.056 0.000 0.891 672 L HN 0.586 nan 8.230 nan 0.000 0.431 673 Q N -1.646 118.322 119.800 0.279 0.000 2.061 673 Q HA -0.292 4.064 4.340 0.026 0.000 0.204 673 Q C 2.267 178.422 176.000 0.258 0.000 0.984 673 Q CA 2.240 58.181 55.803 0.230 0.000 0.846 673 Q CB -0.437 28.422 28.738 0.202 0.000 0.902 673 Q HN 0.509 nan 8.270 nan 0.000 0.421 674 F N 0.013 120.073 119.950 0.183 0.000 2.091 674 F HA -0.240 4.302 4.527 0.026 0.000 0.299 674 F C 1.753 177.656 175.800 0.171 0.000 1.103 674 F CA 1.672 59.768 58.000 0.160 0.000 1.228 674 F CB -0.367 38.739 39.000 0.178 0.000 0.984 674 F HN -0.041 nan 8.300 nan 0.000 0.477 675 V N -0.533 119.479 119.914 0.164 0.000 2.649 675 V HA -0.123 4.012 4.120 0.026 0.000 0.248 675 V C 2.119 178.240 176.094 0.045 0.000 1.054 675 V CA 1.985 64.306 62.300 0.034 0.000 1.073 675 V CB -0.537 31.505 31.823 0.364 0.000 0.699 675 V HN 0.637 nan 8.190 nan 0.000 0.463 676 T N -4.435 110.208 114.554 0.148 0.000 2.975 676 T HA 0.397 4.763 4.350 0.026 0.000 0.257 676 T C 1.506 176.268 174.700 0.104 0.000 1.003 676 T CA 1.112 63.298 62.100 0.143 0.000 0.932 676 T CB 1.141 70.128 68.868 0.199 0.000 1.087 676 T HN 0.801 nan 8.240 nan 0.000 0.512 677 G N 0.757 109.610 108.800 0.087 0.000 2.217 677 G HA2 -0.189 3.787 3.960 0.026 0.000 0.246 677 G HA3 -0.189 3.787 3.960 0.026 0.000 0.246 677 G C 0.133 175.100 174.900 0.112 0.000 0.990 677 G CA 0.291 45.442 45.100 0.084 0.000 0.627 677 G HN 1.149 nan 8.290 nan 0.000 0.522 678 S N -0.674 115.081 115.700 0.092 0.000 2.570 678 S HA 0.685 5.171 4.470 0.026 0.000 0.286 678 S C 1.044 175.687 174.600 0.070 0.000 1.099 678 S CA 0.847 59.085 58.200 0.063 0.000 0.913 678 S CB 1.771 64.984 63.200 0.022 0.000 1.085 678 S HN 1.383 nan 8.310 nan 0.000 0.480 679 S N 2.784 118.532 115.700 0.080 0.000 2.556 679 S HA 0.386 4.872 4.470 0.026 0.000 0.216 679 S C 0.484 175.083 174.600 -0.001 0.000 0.970 679 S CA -0.527 57.733 58.200 0.100 0.000 0.912 679 S CB -0.119 63.232 63.200 0.253 0.000 0.790 679 S HN 0.656 nan 8.310 nan 0.000 0.504 680 R N 0.469 120.933 120.500 -0.059 0.000 2.902 680 R HA 0.751 5.107 4.340 0.026 0.000 0.258 680 R C -0.957 175.183 176.300 -0.267 0.000 1.071 680 R CA -0.824 55.194 56.100 -0.136 0.000 1.024 680 R CB 1.931 32.170 30.300 -0.102 0.000 1.184 680 R HN 0.224 nan 8.270 nan 0.000 0.492 681 V N -0.795 118.901 119.914 -0.363 0.000 2.823 681 V HA 0.566 4.701 4.120 0.026 0.000 0.312 681 V C -2.700 173.053 176.094 -0.568 0.000 1.072 681 V CA -2.849 59.121 62.300 -0.551 0.000 0.937 681 V CB 2.100 33.403 31.823 -0.867 0.000 1.013 681 V HN 0.512 nan 8.190 nan 0.000 0.430 682 P HA 0.168 nan 4.420 nan 0.000 0.267 682 P C 1.093 178.076 177.300 -0.528 0.000 1.201 682 P CA 0.231 62.830 63.100 -0.835 0.000 0.775 682 P CB 0.462 31.907 31.700 -0.425 0.000 0.854 683 L N 1.563 122.520 121.223 -0.443 0.000 2.127 683 L HA -0.258 4.098 4.340 0.026 0.000 0.211 683 L C 1.924 178.757 176.870 -0.060 0.000 1.089 683 L CA 1.720 56.485 54.840 -0.125 0.000 0.757 683 L CB -0.706 41.383 42.059 0.050 0.000 0.899 683 L HN 0.438 nan 8.230 nan 0.000 0.434 684 Q N -0.016 119.763 119.800 -0.036 0.000 2.488 684 Q HA 0.177 4.533 4.340 0.026 0.000 0.211 684 Q C 0.997 176.994 176.000 -0.005 0.000 0.967 684 Q CA 0.671 56.478 55.803 0.008 0.000 0.926 684 Q CB -0.008 28.760 28.738 0.050 0.000 0.992 684 Q HN 0.506 nan 8.270 nan 0.000 0.506 685 G N -0.837 107.922 108.800 -0.069 0.000 2.685 685 G HA2 -0.280 3.696 3.960 0.026 0.000 0.387 685 G HA3 -0.280 3.696 3.960 0.026 0.000 0.387 685 G C 0.002 174.868 174.900 -0.057 0.000 1.324 685 G CA -0.435 44.641 45.100 -0.041 0.000 0.878 685 G HN 0.154 nan 8.290 nan 0.000 0.527 686 F N 1.236 121.178 119.950 -0.013 0.000 2.307 686 F HA -0.094 4.449 4.527 0.027 0.000 0.301 686 F C 2.826 178.671 175.800 0.076 0.000 1.076 686 F CA 2.242 60.255 58.000 0.021 0.000 1.383 686 F CB -0.016 39.014 39.000 0.050 0.000 1.055 686 F HN 0.659 nan 8.300 nan 0.000 0.526 687 K N 0.315 120.847 120.400 0.221 0.000 2.280 687 K HA -0.011 4.325 4.320 0.026 0.000 0.202 687 K C 1.533 178.211 176.600 0.131 0.000 1.047 687 K CA 1.361 57.749 56.287 0.168 0.000 0.942 687 K CB -0.406 32.171 32.500 0.127 0.000 0.739 687 K HN 0.170 nan 8.250 nan 0.000 0.457 688 A N 1.215 124.090 122.820 0.092 0.000 2.415 688 A HA 0.226 4.562 4.320 0.026 0.000 0.248 688 A C 0.177 177.801 177.584 0.066 0.000 1.299 688 A CA -0.570 51.514 52.037 0.078 0.000 0.899 688 A CB -0.082 18.955 19.000 0.062 0.000 0.997 688 A HN 0.251 nan 8.150 nan 0.000 0.506 689 L N 0.762 122.030 121.223 0.075 0.000 2.525 689 L HA 0.039 4.395 4.340 0.026 0.000 0.278 689 L C 0.305 177.248 176.870 0.121 0.000 1.218 689 L CA 0.945 55.827 54.840 0.071 0.000 0.878 689 L CB 0.348 42.503 42.059 0.160 0.000 1.127 689 L HN 0.444 nan 8.230 nan 0.000 0.492 690 Q N 3.550 123.430 119.800 0.133 0.000 2.303 690 Q HA 0.471 4.826 4.340 0.026 0.000 0.257 690 Q C 0.190 176.278 176.000 0.147 0.000 0.941 690 Q CA -0.284 55.626 55.803 0.178 0.000 0.931 690 Q CB 1.278 30.189 28.738 0.288 0.000 1.215 690 Q HN 0.867 nan 8.270 nan 0.000 0.437 691 G N 0.673 109.484 108.800 0.018 0.000 2.535 691 G HA2 0.397 4.372 3.960 0.026 0.000 0.303 691 G HA3 0.397 4.372 3.960 0.026 0.000 0.303 691 G C 0.715 175.251 174.900 -0.605 0.000 1.237 691 G CA -0.056 44.929 45.100 -0.191 0.000 0.986 691 G HN 0.681 nan 8.290 nan 0.000 0.494 692 A N -0.154 122.046 122.820 -1.033 0.000 1.892 692 A HA 0.239 4.575 4.320 0.026 0.000 0.218 692 A C 1.828 179.047 177.584 -0.609 0.000 1.188 692 A CA 2.225 53.415 52.037 -1.412 0.000 0.631 692 A CB -0.562 17.918 19.000 -0.867 0.000 0.822 692 A HN 1.671 nan 8.150 nan 0.000 0.447 693 A N -0.837 121.783 122.820 -0.334 0.000 2.801 693 A HA 0.582 4.917 4.320 0.026 0.000 0.344 693 A C 0.737 178.291 177.584 -0.050 0.000 1.322 693 A CA 0.412 52.379 52.037 -0.116 0.000 0.913 693 A CB -0.912 18.061 19.000 -0.045 0.000 1.140 693 A HN 2.227 nan 8.150 nan 0.000 0.487 694 G N 2.001 110.793 108.800 -0.014 0.000 2.685 694 G HA2 -0.025 3.951 3.960 0.026 0.000 0.387 694 G HA3 -0.025 3.951 3.960 0.026 0.000 0.387 694 G C -3.209 171.724 174.900 0.054 0.000 1.324 694 G CA -0.822 44.305 45.100 0.046 0.000 0.878 694 G HN 0.488 nan 8.290 nan 0.000 0.527 695 P HA 0.356 nan 4.420 nan 0.000 0.263 695 P C -0.323 177.034 177.300 0.094 0.000 1.195 695 P CA 0.304 63.462 63.100 0.098 0.000 0.762 695 P CB 0.463 32.224 31.700 0.101 0.000 0.799 696 R N 3.278 123.844 120.500 0.110 0.000 2.510 696 R HA 0.386 4.741 4.340 0.026 0.000 0.294 696 R C -0.357 176.047 176.300 0.174 0.000 1.056 696 R CA -0.815 55.362 56.100 0.129 0.000 0.918 696 R CB 1.044 31.418 30.300 0.123 0.000 1.187 696 R HN 0.479 nan 8.270 nan 0.000 0.437 697 L N 2.563 123.900 121.223 0.190 0.000 2.467 697 L HA 0.250 4.606 4.340 0.026 0.000 0.270 697 L C 0.770 177.832 176.870 0.321 0.000 1.205 697 L CA -0.360 54.642 54.840 0.271 0.000 0.828 697 L CB 0.143 42.352 42.059 0.249 0.000 1.101 697 L HN 0.434 nan 8.230 nan 0.000 0.479 698 F N 1.730 121.866 119.950 0.311 0.000 2.612 698 F HA -0.044 4.499 4.527 0.026 0.000 0.389 698 F C 0.334 176.296 175.800 0.270 0.000 1.055 698 F CA 0.545 58.761 58.000 0.359 0.000 1.232 698 F CB 0.342 39.696 39.000 0.590 0.000 1.044 698 F HN 0.352 nan 8.300 nan 0.000 0.560 699 T N 7.824 122.276 114.554 -0.171 0.000 2.848 699 T HA 0.518 4.883 4.350 0.026 0.000 0.285 699 T C -0.404 174.172 174.700 -0.207 0.000 0.995 699 T CA -0.535 61.525 62.100 -0.067 0.000 0.970 699 T CB 1.197 70.040 68.868 -0.041 0.000 0.976 699 T HN 0.369 nan 8.240 nan 0.000 0.441 700 I N 3.325 123.843 120.570 -0.087 0.000 2.339 700 I HA 0.327 4.512 4.170 0.026 0.000 0.290 700 I C -0.367 175.757 176.117 0.012 0.000 0.994 700 I CA -0.700 60.514 61.300 -0.143 0.000 1.191 700 I CB 0.825 38.667 38.000 -0.263 0.000 1.343 700 I HN 0.595 nan 8.210 nan 0.000 0.458 701 H N 6.320 125.342 119.070 -0.081 0.000 2.587 701 H HA 0.302 4.874 4.556 0.026 0.000 0.325 701 H C -0.768 174.549 175.328 -0.018 0.000 1.012 701 H CA -0.643 55.392 56.048 -0.022 0.000 1.213 701 H CB 1.160 30.913 29.762 -0.016 0.000 1.431 701 H HN 0.570 nan 8.280 nan 0.000 0.492 702 Q N 5.744 125.542 119.800 -0.005 0.000 2.288 702 Q HA 0.400 4.756 4.340 0.026 0.000 0.258 702 Q C -0.505 175.298 176.000 -0.328 0.000 0.957 702 Q CA -0.716 55.007 55.803 -0.133 0.000 0.919 702 Q CB 0.490 29.206 28.738 -0.037 0.000 1.185 702 Q HN 0.763 nan 8.270 nan 0.000 0.408 703 I N -0.267 120.083 120.570 -0.368 0.000 2.693 703 I HA 0.466 4.651 4.170 0.026 0.000 0.303 703 I C -0.508 175.470 176.117 -0.232 0.000 1.025 703 I CA -1.102 59.964 61.300 -0.390 0.000 1.086 703 I CB 1.761 39.534 38.000 -0.378 0.000 1.268 703 I HN 0.390 nan 8.210 nan 0.000 0.440 704 D N 4.057 124.342 120.400 -0.193 0.000 2.470 704 D HA 0.584 5.240 4.640 0.026 0.000 0.226 704 D C -0.461 175.773 176.300 -0.109 0.000 1.196 704 D CA 0.340 54.261 54.000 -0.131 0.000 0.979 704 D CB 0.286 41.020 40.800 -0.109 0.000 1.059 704 D HN 0.817 nan 8.370 nan 0.000 0.515 705 A N 2.225 124.978 122.820 -0.112 0.000 2.527 705 A HA 0.444 4.780 4.320 0.026 0.000 0.293 705 A C -0.327 177.215 177.584 -0.071 0.000 1.117 705 A CA -0.804 51.183 52.037 -0.083 0.000 0.723 705 A CB 1.052 20.002 19.000 -0.083 0.000 1.313 705 A HN 0.535 nan 8.150 nan 0.000 0.411 706 C N 1.662 120.940 119.300 -0.037 0.000 2.538 706 C HA 0.300 4.776 4.460 0.026 0.000 0.408 706 C C 2.118 177.104 174.990 -0.007 0.000 1.421 706 C CA 0.967 59.977 59.018 -0.013 0.000 1.642 706 C CB -0.925 26.818 27.740 0.005 0.000 2.553 706 C HN 1.101 nan 8.230 nan 0.000 0.604 707 T N 1.716 116.281 114.554 0.019 0.000 3.160 707 T HA -0.075 4.291 4.350 0.026 0.000 0.257 707 T C 1.431 176.260 174.700 0.215 0.000 1.147 707 T CA 1.340 63.494 62.100 0.091 0.000 1.064 707 T CB -0.638 68.309 68.868 0.132 0.000 0.949 707 T HN 0.877 nan 8.240 nan 0.000 0.526 708 N N 0.918 119.691 118.700 0.121 0.000 2.409 708 N HA -0.024 4.731 4.740 0.026 0.000 0.179 708 N C -0.261 175.321 175.510 0.120 0.000 1.032 708 N CA -0.042 53.071 53.050 0.105 0.000 0.898 708 N CB -0.027 38.492 38.487 0.055 0.000 0.971 708 N HN 0.316 nan 8.380 nan 0.000 0.441 709 N N 1.083 119.854 118.700 0.120 0.000 2.416 709 N HA 0.086 4.842 4.740 0.026 0.000 0.246 709 N C -0.237 175.387 175.510 0.190 0.000 1.260 709 N CA 0.191 53.307 53.050 0.110 0.000 0.897 709 N CB 0.802 39.325 38.487 0.060 0.000 1.110 709 N HN 0.106 nan 8.380 nan 0.000 0.439 710 L N 1.838 123.146 121.223 0.143 0.000 2.421 710 L HA 0.389 4.745 4.340 0.026 0.000 0.263 710 L C -1.819 175.173 176.870 0.203 0.000 1.122 710 L CA -1.786 53.150 54.840 0.159 0.000 0.804 710 L CB 0.351 42.453 42.059 0.072 0.000 1.150 710 L HN 0.279 nan 8.230 nan 0.000 0.457 711 P HA 0.060 nan 4.420 nan 0.000 0.266 711 P C -1.199 176.317 177.300 0.359 0.000 1.193 711 P CA 0.160 63.431 63.100 0.284 0.000 0.770 711 P CB 0.453 32.365 31.700 0.353 0.000 0.836 712 K N 1.447 121.992 120.400 0.241 0.000 2.270 712 K HA 0.725 5.061 4.320 0.026 0.000 0.255 712 K C -0.663 175.855 176.600 -0.136 0.000 0.936 712 K CA -0.705 55.639 56.287 0.094 0.000 0.809 712 K CB 1.852 34.335 32.500 -0.028 0.000 1.131 712 K HN 0.445 nan 8.250 nan 0.000 0.427 713 A N 2.268 124.806 122.820 -0.470 0.000 2.294 713 A HA 0.542 4.878 4.320 0.026 0.000 0.330 713 A C -1.224 175.968 177.584 -0.653 0.000 1.133 713 A CA -0.596 51.084 52.037 -0.595 0.000 0.836 713 A CB 0.386 18.785 19.000 -1.002 0.000 1.190 713 A HN 0.846 nan 8.150 nan 0.000 0.492 714 H N 0.690 119.708 119.070 -0.086 0.000 2.866 714 H HA 0.274 4.846 4.556 0.026 0.000 0.287 714 H C 1.092 176.426 175.328 0.009 0.000 1.106 714 H CA 0.193 56.256 56.048 0.025 0.000 1.396 714 H CB 1.253 31.122 29.762 0.178 0.000 1.469 714 H HN 0.753 nan 8.280 nan 0.000 0.500 715 T N -2.307 112.253 114.554 0.009 0.000 2.881 715 T HA -0.193 4.173 4.350 0.026 0.000 0.270 715 T C 1.996 176.694 174.700 -0.004 0.000 1.068 715 T CA 1.102 63.199 62.100 -0.005 0.000 1.131 715 T CB -0.532 68.312 68.868 -0.040 0.000 0.871 715 T HN 0.597 nan 8.240 nan 0.000 0.479 716 C N 0.278 119.505 119.300 -0.123 0.000 2.409 716 C HA 0.150 4.626 4.460 0.026 0.000 0.284 716 C C 1.677 176.261 174.990 -0.676 0.000 1.354 716 C CA 0.308 59.043 59.018 -0.471 0.000 1.787 716 C CB -1.690 25.626 27.740 -0.706 0.000 1.900 716 C HN 0.644 nan 8.230 nan 0.000 0.520 717 F N -0.360 119.581 119.950 -0.015 0.000 2.729 717 F HA 0.240 4.783 4.527 0.027 0.000 0.315 717 F C 0.679 176.469 175.800 -0.018 0.000 1.102 717 F CA -0.315 57.668 58.000 -0.030 0.000 1.204 717 F CB -0.279 38.688 39.000 -0.054 0.000 1.052 717 F HN -0.042 nan 8.300 nan 0.000 0.551 718 N N 1.943 120.709 118.700 0.111 0.000 2.716 718 N HA -0.262 4.494 4.740 0.026 0.000 0.250 718 N C -0.038 175.399 175.510 -0.122 0.000 1.033 718 N CA 0.656 53.734 53.050 0.047 0.000 0.727 718 N CB -0.888 37.682 38.487 0.138 0.000 0.950 718 N HN 0.466 nan 8.380 nan 0.000 0.541 719 R N 0.558 121.037 120.500 -0.035 0.000 2.637 719 R HA 0.680 5.035 4.340 0.026 0.000 0.291 719 R C -0.680 175.583 176.300 -0.061 0.000 0.963 719 R CA -0.670 55.389 56.100 -0.068 0.000 0.901 719 R CB 1.277 31.627 30.300 0.084 0.000 1.160 719 R HN 0.283 nan 8.270 nan 0.000 0.457 720 I N 3.291 123.786 120.570 -0.126 0.000 2.436 720 I HA 0.327 4.513 4.170 0.026 0.000 0.289 720 I C -1.353 174.796 176.117 0.053 0.000 1.010 720 I CA -0.895 60.399 61.300 -0.010 0.000 1.098 720 I CB 1.744 39.779 38.000 0.058 0.000 1.266 720 I HN 0.670 nan 8.210 nan 0.000 0.434 721 D N 8.726 129.186 120.400 0.100 0.000 2.274 721 D HA 0.501 5.157 4.640 0.026 0.000 0.239 721 D C -0.498 175.806 176.300 0.006 0.000 1.104 721 D CA 0.261 54.286 54.000 0.041 0.000 0.840 721 D CB 1.777 42.624 40.800 0.079 0.000 1.100 721 D HN 0.350 nan 8.370 nan 0.000 0.477 722 I N 3.773 124.299 120.570 -0.074 0.000 2.447 722 I HA 0.269 4.455 4.170 0.026 0.000 0.287 722 I C -2.335 173.637 176.117 -0.243 0.000 1.023 722 I CA -2.306 58.947 61.300 -0.079 0.000 1.083 722 I CB 2.375 40.379 38.000 0.007 0.000 1.245 722 I HN -0.007 nan 8.210 nan 0.000 0.434 723 P HA 0.120 nan 4.420 nan 0.000 0.271 723 P C -2.431 174.553 177.300 -0.528 0.000 1.233 723 P CA -1.407 61.404 63.100 -0.482 0.000 0.789 723 P CB -0.227 31.149 31.700 -0.539 0.000 0.951 724 P HA 0.078 nan 4.420 nan 0.000 0.230 724 P C -0.581 176.717 177.300 -0.004 0.000 1.791 724 P CA -0.170 62.858 63.100 -0.119 0.000 1.020 724 P CB -0.831 30.837 31.700 -0.053 0.000 1.977 725 Y N 0.690 121.080 120.300 0.150 0.000 2.788 725 Y HA -0.119 4.447 4.550 0.026 0.000 0.341 725 Y C 1.833 177.888 175.900 0.258 0.000 1.258 725 Y CA -0.023 58.174 58.100 0.162 0.000 1.503 725 Y CB 0.406 38.958 38.460 0.154 0.000 1.325 725 Y HN 0.210 nan 8.280 nan 0.000 0.614 726 E N 0.389 120.787 120.200 0.329 0.000 2.442 726 E HA 0.028 4.394 4.350 0.026 0.000 0.195 726 E C -0.196 176.491 176.600 0.146 0.000 1.030 726 E CA 0.391 56.939 56.400 0.247 0.000 0.869 726 E CB 0.323 30.105 29.700 0.138 0.000 0.857 726 E HN 0.498 nan 8.360 nan 0.000 0.505 727 S N -1.886 113.714 115.700 -0.167 0.000 2.588 727 S HA 0.194 4.679 4.470 0.026 0.000 0.269 727 S C 0.175 174.067 174.600 -1.180 0.000 1.157 727 S CA -0.905 56.843 58.200 -0.753 0.000 0.824 727 S CB 0.365 63.348 63.200 -0.361 0.000 1.126 727 S HN 0.048 nan 8.310 nan 0.000 0.464 728 Y N 1.387 120.582 120.300 -1.842 0.000 2.151 728 Y HA -0.128 4.438 4.550 0.026 0.000 0.284 728 Y C 2.283 177.868 175.900 -0.526 0.000 1.166 728 Y CA 2.708 60.068 58.100 -1.233 0.000 1.163 728 Y CB -0.356 37.478 38.460 -1.043 0.000 0.974 728 Y HN 0.938 nan 8.280 nan 0.000 0.511 729 E N 0.632 120.491 120.200 -0.569 0.000 2.077 729 E HA -0.192 4.174 4.350 0.026 0.000 0.193 729 E C 2.287 178.666 176.600 -0.369 0.000 0.989 729 E CA 1.702 57.817 56.400 -0.474 0.000 0.800 729 E CB -0.353 29.187 29.700 -0.266 0.000 0.746 729 E HN 0.474 nan 8.360 nan 0.000 0.452 730 K N 0.025 120.216 120.400 -0.348 0.000 2.026 730 K HA -0.138 4.198 4.320 0.026 0.000 0.208 730 K C 2.338 178.621 176.600 -0.528 0.000 1.048 730 K CA 1.348 57.432 56.287 -0.339 0.000 0.929 730 K CB -0.371 31.990 32.500 -0.231 0.000 0.713 730 K HN 0.292 nan 8.250 nan 0.000 0.439 731 L N 0.419 121.360 121.223 -0.471 0.000 1.989 731 L HA -0.256 4.100 4.340 0.026 0.000 0.211 731 L C 2.433 179.120 176.870 -0.305 0.000 1.071 731 L CA 1.720 56.325 54.840 -0.391 0.000 0.749 731 L CB -0.544 41.582 42.059 0.112 0.000 0.890 731 L HN 0.276 nan 8.230 nan 0.000 0.431 732 Y N 0.896 120.882 120.300 -0.523 0.000 2.114 732 Y HA -0.356 4.210 4.550 0.026 0.000 0.282 732 Y C 2.416 178.182 175.900 -0.224 0.000 1.165 732 Y CA 2.428 60.266 58.100 -0.437 0.000 1.148 732 Y CB -0.221 37.767 38.460 -0.787 0.000 0.972 732 Y HN 0.334 nan 8.280 nan 0.000 0.504 733 E N -0.426 119.638 120.200 -0.228 0.000 2.072 733 E HA -0.168 4.198 4.350 0.026 0.000 0.190 733 E C 2.122 178.565 176.600 -0.262 0.000 0.982 733 E CA 1.026 57.285 56.400 -0.236 0.000 0.803 733 E CB -0.011 29.610 29.700 -0.132 0.000 0.755 733 E HN 0.318 nan 8.360 nan 0.000 0.453 734 K N 0.591 120.804 120.400 -0.312 0.000 2.148 734 K HA -0.124 4.212 4.320 0.026 0.000 0.204 734 K C 2.173 178.666 176.600 -0.179 0.000 1.050 734 K CA 0.543 56.673 56.287 -0.261 0.000 0.942 734 K CB -0.293 31.952 32.500 -0.426 0.000 0.724 734 K HN 0.114 nan 8.250 nan 0.000 0.446 735 L N 1.175 122.298 121.223 -0.166 0.000 2.056 735 L HA -0.058 4.298 4.340 0.026 0.000 0.207 735 L C 2.095 178.880 176.870 -0.140 0.000 1.078 735 L CA 1.253 56.055 54.840 -0.065 0.000 0.749 735 L CB -0.386 41.712 42.059 0.066 0.000 0.901 735 L HN 0.040 nan 8.230 nan 0.000 0.433 736 L N -1.224 119.867 121.223 -0.221 0.000 2.017 736 L HA -0.215 4.141 4.340 0.026 0.000 0.208 736 L C 2.333 179.050 176.870 -0.254 0.000 1.073 736 L CA 1.786 56.439 54.840 -0.312 0.000 0.745 736 L CB -0.890 40.927 42.059 -0.403 0.000 0.894 736 L HN 0.267 nan 8.230 nan 0.000 0.432 737 T N -0.124 114.304 114.554 -0.211 0.000 2.759 737 T HA -0.225 4.141 4.350 0.026 0.000 0.269 737 T C 1.915 176.505 174.700 -0.183 0.000 1.042 737 T CA 1.357 63.358 62.100 -0.164 0.000 1.140 737 T CB -0.266 68.527 68.868 -0.125 0.000 0.864 737 T HN 0.470 nan 8.240 nan 0.000 0.455 738 A N 1.423 124.095 122.820 -0.248 0.000 1.930 738 A HA 0.057 4.393 4.320 0.026 0.000 0.217 738 A C 2.284 179.567 177.584 -0.502 0.000 1.175 738 A CA 1.398 53.205 52.037 -0.384 0.000 0.627 738 A CB -0.590 18.072 19.000 -0.563 0.000 0.815 738 A HN 0.741 nan 8.150 nan 0.000 0.443 739 I N -3.428 116.879 120.570 -0.437 0.000 3.645 739 I HA 0.228 4.414 4.170 0.026 0.000 0.300 739 I C 0.283 176.301 176.117 -0.165 0.000 1.260 739 I CA -0.090 61.015 61.300 -0.326 0.000 1.365 739 I CB 0.020 37.875 38.000 -0.242 0.000 1.077 739 I HN 0.080 nan 8.210 nan 0.000 0.439 740 E N 2.214 122.308 120.200 -0.176 0.000 2.349 740 E HA 0.460 4.826 4.350 0.026 0.000 0.265 740 E C -0.341 176.210 176.600 -0.082 0.000 1.064 740 E CA -0.193 56.134 56.400 -0.123 0.000 0.886 740 E CB 0.783 30.399 29.700 -0.139 0.000 1.036 740 E HN 0.276 nan 8.360 nan 0.000 0.413 741 E N 0.000 120.167 120.200 -0.056 0.000 2.725 741 E HA 0.000 4.366 4.350 0.026 0.000 0.291 741 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 741 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 741 E HN 0.000 nan 8.360 nan 0.000 0.440