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 3odx_1_B DATA FIRST_RESID 411 DATA SEQUENCE PKSQVKRQEV ISELLVTEAA HVRMLRVLHD LFFQPMAECL FFPLEELQNI DATA SEQUENCE FPSLDELIEV HSLFLDRLMK RRQESXXXIE EIGDVLLARF DGAEGSWFQK DATA SEQUENCE ISSRFCSRQS FALEQLKAKQ RKDPRFCAFV QEAESRPRCR RLQLKDMIPT DATA SEQUENCE EMQRLTKYPL LLQSIGQNTE EPTEREKVEL AAECCREILH HVNQAVRDME DATA SEQUENCE DLLRLKDYQR RLDLSHLRQS SDPMLSEFKN LDITKKKLVH EGPLTWRVTK DATA SEQUENCE DKAVEVHVLL LDDLLLLLQR QDERLLLKSX XXXXXXXXXX XXXLRPVLRL DATA SEQUENCE TSAMTREVAT DHKAFYVLFT XXXEAQIYEL VAQTVSERKN WCALITETAG DATA SEQUENCE SLKVP 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 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P C 0.000 177.301 177.300 0.001 0.000 1.155 411 P CA 0.000 63.100 63.100 0.000 0.000 0.800 411 P CB 0.000 31.700 31.700 0.000 0.000 0.726 412 K N 0.186 120.586 120.400 0.001 0.000 2.163 412 K HA -0.186 4.123 4.320 -0.018 0.000 0.210 412 K C 1.646 178.247 176.600 0.002 0.000 1.048 412 K CA 2.309 58.596 56.287 0.001 0.000 0.928 412 K CB -0.896 31.605 32.500 0.001 0.000 0.716 412 K HN 0.703 nan 8.250 nan 0.000 0.459 413 S N 0.752 116.453 115.700 0.001 0.000 2.399 413 S HA -0.126 4.334 4.470 -0.018 0.000 0.231 413 S C 1.829 176.430 174.600 0.003 0.000 1.022 413 S CA 0.707 58.909 58.200 0.002 0.000 0.983 413 S CB -0.029 63.172 63.200 0.001 0.000 0.803 413 S HN 0.205 nan 8.310 nan 0.000 0.480 414 Q N 1.106 120.908 119.800 0.002 0.000 2.123 414 Q HA 0.164 4.493 4.340 -0.018 0.000 0.196 414 Q C 2.583 178.585 176.000 0.003 0.000 0.958 414 Q CA 0.913 56.718 55.803 0.002 0.000 0.841 414 Q CB -1.131 27.608 28.738 0.002 0.000 0.915 414 Q HN 0.498 nan 8.270 nan 0.000 0.455 415 V N 2.254 122.169 119.914 0.002 0.000 2.222 415 V HA -0.319 3.791 4.120 -0.018 0.000 0.252 415 V C 2.300 178.397 176.094 0.004 0.000 1.060 415 V CA 2.159 64.460 62.300 0.003 0.000 1.027 415 V CB -0.547 31.277 31.823 0.002 0.000 0.644 415 V HN 0.295 nan 8.190 nan 0.000 0.448 416 K N -0.414 119.989 120.400 0.004 0.000 2.057 416 K HA -0.128 4.182 4.320 -0.018 0.000 0.206 416 K C 2.199 178.804 176.600 0.008 0.000 1.050 416 K CA 1.220 57.510 56.287 0.006 0.000 0.935 416 K CB -0.557 31.946 32.500 0.005 0.000 0.715 416 K HN 0.388 nan 8.250 nan 0.000 0.439 417 R N 1.138 121.642 120.500 0.007 0.000 2.096 417 R HA -0.226 4.104 4.340 -0.018 0.000 0.240 417 R C 2.364 178.669 176.300 0.009 0.000 1.139 417 R CA 1.831 57.937 56.100 0.008 0.000 0.952 417 R CB -0.053 30.251 30.300 0.007 0.000 0.854 417 R HN 0.084 nan 8.270 nan 0.000 0.436 418 Q N 0.694 120.498 119.800 0.006 0.000 2.050 418 Q HA -0.172 4.158 4.340 -0.018 0.000 0.202 418 Q C 1.671 177.675 176.000 0.007 0.000 0.980 418 Q CA 2.078 57.884 55.803 0.005 0.000 0.840 418 Q CB -0.030 28.710 28.738 0.003 0.000 0.898 418 Q HN 0.403 nan 8.270 nan 0.000 0.424 419 E N -1.137 119.067 120.200 0.007 0.000 2.051 419 E HA -0.163 4.177 4.350 -0.018 0.000 0.192 419 E C 1.953 178.561 176.600 0.012 0.000 0.991 419 E CA 1.559 57.964 56.400 0.008 0.000 0.799 419 E CB -0.003 29.701 29.700 0.007 0.000 0.748 419 E HN 0.203 nan 8.360 nan 0.000 0.449 420 V N 1.475 121.398 119.914 0.015 0.000 2.307 420 V HA -0.249 3.861 4.120 -0.018 0.000 0.245 420 V C 2.295 178.406 176.094 0.029 0.000 1.045 420 V CA 1.435 63.748 62.300 0.022 0.000 1.024 420 V CB -0.431 31.406 31.823 0.024 0.000 0.651 420 V HN 0.282 nan 8.190 nan 0.000 0.449 421 I N 0.075 120.659 120.570 0.024 0.000 2.194 421 I HA -0.284 3.875 4.170 -0.018 0.000 0.246 421 I C 2.653 178.779 176.117 0.015 0.000 1.093 421 I CA 1.686 63.000 61.300 0.023 0.000 1.355 421 I CB -0.423 37.586 38.000 0.015 0.000 1.046 421 I HN 0.284 nan 8.210 nan 0.000 0.413 422 S N 0.065 115.771 115.700 0.010 0.000 2.351 422 S HA -0.270 4.190 4.470 -0.018 0.000 0.220 422 S C 1.948 176.556 174.600 0.013 0.000 1.035 422 S CA 1.637 59.840 58.200 0.006 0.000 1.031 422 S CB -0.311 62.891 63.200 0.004 0.000 0.928 422 S HN 0.446 nan 8.310 nan 0.000 0.433 423 E N 0.430 120.642 120.200 0.019 0.000 2.065 423 E HA -0.246 4.093 4.350 -0.018 0.000 0.201 423 E C 2.112 178.734 176.600 0.037 0.000 1.016 423 E CA 1.485 57.899 56.400 0.023 0.000 0.818 423 E CB -0.255 29.458 29.700 0.022 0.000 0.749 423 E HN 0.305 nan 8.360 nan 0.000 0.453 424 L N 1.163 122.420 121.223 0.056 0.000 1.978 424 L HA -0.230 4.099 4.340 -0.018 0.000 0.218 424 L C 2.436 179.349 176.870 0.072 0.000 1.075 424 L CA 1.998 56.899 54.840 0.100 0.000 0.767 424 L CB -0.829 41.312 42.059 0.138 0.000 0.890 424 L HN 0.348 nan 8.230 nan 0.000 0.434 425 L N -1.540 119.690 121.223 0.011 0.000 1.970 425 L HA -0.223 4.107 4.340 -0.018 0.000 0.212 425 L C 2.401 179.272 176.870 0.003 0.000 1.071 425 L CA 1.888 56.708 54.840 -0.034 0.000 0.751 425 L CB -0.403 41.623 42.059 -0.054 0.000 0.889 425 L HN 0.158 nan 8.230 nan 0.000 0.432 426 V N 0.237 120.158 119.914 0.012 0.000 2.324 426 V HA -0.350 3.760 4.120 -0.018 0.000 0.250 426 V C 2.744 178.859 176.094 0.035 0.000 1.060 426 V CA 2.456 64.767 62.300 0.018 0.000 1.042 426 V CB -0.995 30.837 31.823 0.014 0.000 0.650 426 V HN 0.838 nan 8.190 nan 0.000 0.450 427 T N -2.706 111.874 114.554 0.044 0.000 3.023 427 T HA -0.112 4.227 4.350 -0.018 0.000 0.266 427 T C 1.651 176.409 174.700 0.096 0.000 1.093 427 T CA 1.221 63.352 62.100 0.052 0.000 1.129 427 T CB -0.106 68.778 68.868 0.027 0.000 0.899 427 T HN 0.419 nan 8.240 nan 0.000 0.491 428 E N 2.150 122.425 120.200 0.126 0.000 2.072 428 E HA 0.083 4.422 4.350 -0.018 0.000 0.191 428 E C 2.320 179.022 176.600 0.170 0.000 0.985 428 E CA 1.348 57.871 56.400 0.206 0.000 0.801 428 E CB -0.852 28.975 29.700 0.212 0.000 0.750 428 E HN 0.593 nan 8.360 nan 0.000 0.452 429 A N 1.013 123.889 122.820 0.094 0.000 1.865 429 A HA -0.130 4.179 4.320 -0.018 0.000 0.217 429 A C 2.498 180.119 177.584 0.061 0.000 1.191 429 A CA 2.451 54.528 52.037 0.066 0.000 0.623 429 A CB -1.306 17.715 19.000 0.034 0.000 0.826 429 A HN 0.392 nan 8.150 nan 0.000 0.444 430 A N -0.953 121.902 122.820 0.057 0.000 1.903 430 A HA -0.294 4.015 4.320 -0.018 0.000 0.219 430 A C 2.060 179.667 177.584 0.038 0.000 1.191 430 A CA 2.496 54.558 52.037 0.041 0.000 0.638 430 A CB -1.032 17.993 19.000 0.042 0.000 0.823 430 A HN 0.809 nan 8.150 nan 0.000 0.451 431 H N -0.696 118.361 119.070 -0.022 0.000 2.321 431 H HA -0.060 4.484 4.556 -0.021 0.000 0.300 431 H C 1.852 177.137 175.328 -0.071 0.000 1.087 431 H CA 1.962 57.968 56.048 -0.071 0.000 1.319 431 H CB -0.148 29.545 29.762 -0.114 0.000 1.379 431 H HN 0.142 nan 8.280 nan 0.000 0.501 432 V N 0.639 120.571 119.914 0.030 0.000 2.490 432 V HA -0.215 3.894 4.120 -0.018 0.000 0.250 432 V C 2.598 178.663 176.094 -0.048 0.000 1.061 432 V CA 1.995 64.294 62.300 -0.001 0.000 1.064 432 V CB -0.560 31.317 31.823 0.089 0.000 0.670 432 V HN 0.395 nan 8.190 nan 0.000 0.461 433 R N 0.397 120.879 120.500 -0.029 0.000 2.083 433 R HA -0.224 4.105 4.340 -0.018 0.000 0.237 433 R C 2.384 178.660 176.300 -0.040 0.000 1.137 433 R CA 2.432 58.519 56.100 -0.022 0.000 0.951 433 R CB -0.220 30.077 30.300 -0.005 0.000 0.851 433 R HN 0.706 nan 8.270 nan 0.000 0.434 434 M N -1.181 118.369 119.600 -0.084 0.000 2.357 434 M HA 0.041 4.510 4.480 -0.018 0.000 0.266 434 M C 1.863 178.097 176.300 -0.110 0.000 1.095 434 M CA 1.200 56.456 55.300 -0.074 0.000 1.156 434 M CB -0.344 32.211 32.600 -0.077 0.000 1.365 434 M HN 0.027 nan 8.290 nan 0.000 0.447 435 L N 0.659 121.736 121.223 -0.243 0.000 2.171 435 L HA -0.252 4.077 4.340 -0.018 0.000 0.216 435 L C 2.650 179.476 176.870 -0.075 0.000 1.084 435 L CA 1.788 56.494 54.840 -0.223 0.000 0.771 435 L CB -0.634 41.239 42.059 -0.310 0.000 0.890 435 L HN 0.491 nan 8.230 nan 0.000 0.437 436 R N -1.543 118.933 120.500 -0.040 0.000 2.127 436 R HA -0.035 4.294 4.340 -0.018 0.000 0.217 436 R C 2.171 178.531 176.300 0.101 0.000 1.074 436 R CA 0.480 56.592 56.100 0.020 0.000 0.991 436 R CB -0.084 30.209 30.300 -0.012 0.000 0.895 436 R HN 0.147 nan 8.270 nan 0.000 0.450 437 V N 1.431 121.394 119.914 0.080 0.000 2.343 437 V HA -0.229 3.881 4.120 -0.018 0.000 0.247 437 V C 2.147 178.386 176.094 0.242 0.000 1.051 437 V CA 1.437 63.820 62.300 0.139 0.000 1.036 437 V CB -0.386 31.506 31.823 0.116 0.000 0.654 437 V HN 0.216 nan 8.190 nan 0.000 0.451 438 L N -0.158 121.167 121.223 0.170 0.000 2.013 438 L HA -0.242 4.087 4.340 -0.018 0.000 0.212 438 L C 2.494 179.465 176.870 0.168 0.000 1.073 438 L CA 2.324 57.258 54.840 0.156 0.000 0.753 438 L CB -1.103 40.956 42.059 0.000 0.000 0.890 438 L HN 0.493 nan 8.230 nan 0.000 0.432 439 H N -0.476 118.614 119.070 0.033 0.000 2.253 439 H HA -0.177 4.372 4.556 -0.011 0.000 0.296 439 H C 1.720 177.151 175.328 0.172 0.000 1.074 439 H CA 2.368 58.472 56.048 0.093 0.000 1.263 439 H CB 0.000 29.804 29.762 0.070 0.000 1.363 439 H HN 0.383 nan 8.280 nan 0.000 0.489 440 D N 0.167 120.775 120.400 0.347 0.000 2.144 440 D HA -0.076 4.554 4.640 -0.018 0.000 0.200 440 D C 2.172 178.524 176.300 0.086 0.000 0.978 440 D CA 0.591 54.741 54.000 0.250 0.000 0.833 440 D CB -0.066 40.855 40.800 0.202 0.000 0.961 440 D HN 0.263 nan 8.370 nan 0.000 0.470 441 L N -1.345 119.904 121.223 0.043 0.000 2.554 441 L HA 0.193 4.523 4.340 -0.018 0.000 0.225 441 L C 0.995 177.540 176.870 -0.542 0.000 1.104 441 L CA 0.646 55.333 54.840 -0.255 0.000 0.866 441 L CB 0.024 41.880 42.059 -0.339 0.000 1.047 441 L HN -0.043 nan 8.230 nan 0.000 0.468 442 F N -3.357 116.655 119.950 0.104 0.000 2.102 442 F HA 0.113 4.628 4.527 -0.020 0.000 0.245 442 F C 1.876 177.785 175.800 0.182 0.000 1.049 442 F CA -0.101 58.018 58.000 0.198 0.000 1.227 442 F CB -0.785 38.309 39.000 0.157 0.000 1.527 442 F HN -0.157 nan 8.300 nan 0.000 0.624 443 F N 1.868 121.772 119.950 -0.077 0.000 2.025 443 F HA -0.274 4.241 4.527 -0.020 0.000 0.297 443 F C 2.683 178.426 175.800 -0.095 0.000 1.132 443 F CA 2.460 60.310 58.000 -0.249 0.000 1.191 443 F CB -0.852 37.790 39.000 -0.597 0.000 0.963 443 F HN 0.104 nan 8.300 nan 0.000 0.481 444 Q N 0.835 120.449 119.800 -0.309 0.000 1.998 444 Q HA -0.202 4.128 4.340 -0.018 0.000 0.209 444 Q C -0.626 175.294 176.000 -0.132 0.000 1.002 444 Q CA 3.098 58.696 55.803 -0.341 0.000 0.858 444 Q CB -1.772 26.840 28.738 -0.211 0.000 0.932 444 Q HN 0.270 nan 8.270 nan 0.000 0.416 445 P HA -0.135 nan 4.420 nan 0.000 0.215 445 P C 1.192 178.578 177.300 0.143 0.000 1.153 445 P CA 1.800 65.001 63.100 0.170 0.000 0.853 445 P CB -0.208 31.733 31.700 0.402 0.000 0.788 446 M N -1.144 118.574 119.600 0.197 0.000 2.279 446 M HA -0.115 4.354 4.480 -0.018 0.000 0.264 446 M C 2.073 178.465 176.300 0.154 0.000 1.062 446 M CA 1.817 57.276 55.300 0.264 0.000 1.099 446 M CB -0.766 32.094 32.600 0.434 0.000 1.394 446 M HN -0.080 nan 8.290 nan 0.000 0.426 447 A N 0.372 123.178 122.820 -0.023 0.000 1.968 447 A HA -0.121 4.188 4.320 -0.018 0.000 0.217 447 A C 1.861 179.401 177.584 -0.073 0.000 1.169 447 A CA 1.338 53.319 52.037 -0.095 0.000 0.638 447 A CB -0.439 18.378 19.000 -0.304 0.000 0.812 447 A HN 0.531 nan 8.150 nan 0.000 0.446 448 E N -1.263 118.896 120.200 -0.069 0.000 2.299 448 E HA -0.051 4.288 4.350 -0.018 0.000 0.193 448 E C 1.350 177.884 176.600 -0.110 0.000 0.998 448 E CA 0.693 57.053 56.400 -0.067 0.000 0.851 448 E CB -0.139 29.540 29.700 -0.035 0.000 0.795 448 E HN 0.621 nan 8.360 nan 0.000 0.492 449 C N 0.161 119.359 119.300 -0.169 0.000 2.696 449 C HA 0.219 4.669 4.460 -0.018 0.000 0.264 449 C C 0.953 175.634 174.990 -0.515 0.000 1.288 449 C CA -0.198 58.584 59.018 -0.393 0.000 1.717 449 C CB -0.799 26.555 27.740 -0.644 0.000 1.893 449 C HN 0.509 nan 8.230 nan 0.000 0.577 450 L N -1.152 119.902 121.223 -0.281 0.000 3.730 450 L HA -0.255 4.074 4.340 -0.018 0.000 0.410 450 L C 0.836 177.552 176.870 -0.257 0.000 1.234 450 L CA -0.146 54.575 54.840 -0.199 0.000 0.911 450 L CB -2.373 39.574 42.059 -0.187 0.000 1.942 450 L HN 0.258 nan 8.230 nan 0.000 0.860 451 F N -0.391 119.463 119.950 -0.159 0.000 2.134 451 F HA -0.010 4.505 4.527 -0.019 0.000 0.299 451 F C 1.315 176.744 175.800 -0.617 0.000 1.097 451 F CA 1.597 59.367 58.000 -0.383 0.000 1.264 451 F CB -0.053 38.711 39.000 -0.393 0.000 1.001 451 F HN -0.008 nan 8.300 nan 0.000 0.479 452 F N -0.588 119.400 119.950 0.063 0.000 2.577 452 F HA 0.438 4.955 4.527 -0.017 0.000 0.318 452 F C -2.101 173.704 175.800 0.008 0.000 1.065 452 F CA -2.907 55.101 58.000 0.013 0.000 0.929 452 F CB 0.672 39.686 39.000 0.024 0.000 1.237 452 F HN -0.403 nan 8.300 nan 0.000 0.468 453 P HA 0.036 nan 4.420 nan 0.000 0.272 453 P C 0.759 178.144 177.300 0.141 0.000 1.223 453 P CA -0.212 62.957 63.100 0.116 0.000 0.784 453 P CB 1.174 32.924 31.700 0.083 0.000 0.923 454 L N 2.615 123.894 121.223 0.093 0.000 1.997 454 L HA -0.292 4.038 4.340 -0.018 0.000 0.216 454 L C 2.184 179.117 176.870 0.104 0.000 1.074 454 L CA 2.195 57.090 54.840 0.092 0.000 0.763 454 L CB -1.123 40.974 42.059 0.063 0.000 0.890 454 L HN 0.285 nan 8.230 nan 0.000 0.434 455 E N 0.085 120.334 120.200 0.082 0.000 2.136 455 E HA -0.310 4.029 4.350 -0.018 0.000 0.208 455 E C 2.070 178.709 176.600 0.065 0.000 1.035 455 E CA 2.449 58.888 56.400 0.066 0.000 0.838 455 E CB -0.319 29.413 29.700 0.053 0.000 0.748 455 E HN 0.704 nan 8.360 nan 0.000 0.459 456 E N -0.402 119.850 120.200 0.087 0.000 2.060 456 E HA -0.069 4.271 4.350 -0.018 0.000 0.189 456 E C 2.071 178.667 176.600 -0.006 0.000 0.974 456 E CA 0.376 56.816 56.400 0.066 0.000 0.808 456 E CB -0.158 29.624 29.700 0.137 0.000 0.768 456 E HN 0.072 nan 8.360 nan 0.000 0.453 457 L N 1.963 123.198 121.223 0.021 0.000 2.051 457 L HA -0.289 4.041 4.340 -0.018 0.000 0.214 457 L C 2.114 179.108 176.870 0.207 0.000 1.076 457 L CA 1.893 56.764 54.840 0.053 0.000 0.758 457 L CB -0.484 41.699 42.059 0.207 0.000 0.890 457 L HN 0.093 nan 8.230 nan 0.000 0.433 458 Q N -0.542 119.375 119.800 0.196 0.000 2.084 458 Q HA -0.198 4.131 4.340 -0.018 0.000 0.202 458 Q C 1.488 177.511 176.000 0.038 0.000 0.978 458 Q CA 1.777 57.693 55.803 0.189 0.000 0.844 458 Q CB -0.249 28.578 28.738 0.148 0.000 0.898 458 Q HN 0.788 nan 8.270 nan 0.000 0.426 459 N N -0.264 118.401 118.700 -0.058 0.000 2.461 459 N HA -0.013 4.716 4.740 -0.018 0.000 0.188 459 N C 1.032 176.373 175.510 -0.282 0.000 1.134 459 N CA 0.455 53.371 53.050 -0.222 0.000 0.878 459 N CB -0.099 38.186 38.487 -0.336 0.000 0.972 459 N HN 0.268 nan 8.380 nan 0.000 0.456 460 I N -1.033 119.434 120.570 -0.172 0.000 2.277 460 I HA -0.025 4.135 4.170 -0.018 0.000 0.243 460 I C 0.040 175.830 176.117 -0.545 0.000 1.094 460 I CA 0.889 61.985 61.300 -0.340 0.000 1.393 460 I CB -0.048 37.599 38.000 -0.588 0.000 1.078 460 I HN -0.030 nan 8.210 nan 0.000 0.417 461 F N 1.035 120.927 119.950 -0.096 0.000 2.434 461 F HA 0.326 4.843 4.527 -0.016 0.000 0.316 461 F C -1.692 174.056 175.800 -0.085 0.000 1.222 461 F CA -2.381 55.546 58.000 -0.122 0.000 1.207 461 F CB -0.279 38.663 39.000 -0.097 0.000 1.466 461 F HN -0.185 nan 8.300 nan 0.000 0.545 462 P HA -0.182 nan 4.420 nan 0.000 0.216 462 P C 0.927 178.281 177.300 0.090 0.000 1.167 462 P CA 1.768 64.873 63.100 0.008 0.000 0.914 462 P CB 0.284 31.928 31.700 -0.092 0.000 0.793 463 S N -2.161 113.654 115.700 0.191 0.000 2.711 463 S HA 0.164 4.624 4.470 -0.018 0.000 0.247 463 S C 1.061 175.679 174.600 0.031 0.000 1.079 463 S CA -0.422 57.821 58.200 0.070 0.000 1.050 463 S CB -0.554 62.640 63.200 -0.011 0.000 0.885 463 S HN -0.070 nan 8.310 nan 0.000 0.498 464 L N 2.597 123.818 121.223 -0.004 0.000 2.010 464 L HA -0.213 4.116 4.340 -0.018 0.000 0.219 464 L C 1.734 178.560 176.870 -0.072 0.000 1.077 464 L CA 2.112 56.879 54.840 -0.122 0.000 0.773 464 L CB -0.575 41.252 42.059 -0.386 0.000 0.892 464 L HN 0.237 nan 8.230 nan 0.000 0.436 465 D N -0.856 119.534 120.400 -0.016 0.000 2.133 465 D HA -0.242 4.387 4.640 -0.018 0.000 0.192 465 D C 2.169 178.508 176.300 0.066 0.000 1.001 465 D CA 1.650 55.700 54.000 0.083 0.000 0.844 465 D CB 0.027 40.926 40.800 0.165 0.000 0.944 465 D HN 0.498 nan 8.370 nan 0.000 0.447 466 E N -0.181 120.066 120.200 0.077 0.000 2.318 466 E HA -0.026 4.313 4.350 -0.018 0.000 0.193 466 E C 1.842 178.498 176.600 0.094 0.000 0.998 466 E CA 0.029 56.505 56.400 0.127 0.000 0.859 466 E CB -0.224 29.593 29.700 0.194 0.000 0.812 466 E HN 0.131 nan 8.360 nan 0.000 0.492 467 L N 0.374 121.602 121.223 0.008 0.000 2.093 467 L HA 0.001 4.330 4.340 -0.018 0.000 0.208 467 L C 2.003 178.918 176.870 0.076 0.000 1.085 467 L CA 1.506 56.329 54.840 -0.028 0.000 0.755 467 L CB -0.361 41.589 42.059 -0.180 0.000 0.904 467 L HN 0.233 nan 8.230 nan 0.000 0.435 468 I N -0.549 120.040 120.570 0.031 0.000 2.208 468 I HA -0.253 3.907 4.170 -0.018 0.000 0.245 468 I C 2.380 178.563 176.117 0.110 0.000 1.097 468 I CA 1.001 62.332 61.300 0.051 0.000 1.363 468 I CB -0.343 37.646 38.000 -0.018 0.000 1.051 468 I HN 0.320 nan 8.210 nan 0.000 0.413 469 E N 0.437 120.698 120.200 0.101 0.000 2.031 469 E HA -0.181 4.159 4.350 -0.018 0.000 0.193 469 E C 2.387 179.076 176.600 0.148 0.000 0.994 469 E CA 1.810 58.277 56.400 0.113 0.000 0.800 469 E CB -0.808 28.956 29.700 0.107 0.000 0.752 469 E HN 0.519 nan 8.360 nan 0.000 0.447 470 V N 0.390 120.406 119.914 0.170 0.000 2.287 470 V HA -0.260 3.849 4.120 -0.018 0.000 0.248 470 V C 2.260 178.449 176.094 0.158 0.000 1.053 470 V CA 1.937 64.340 62.300 0.171 0.000 1.027 470 V CB -0.999 30.956 31.823 0.220 0.000 0.646 470 V HN 0.212 nan 8.190 nan 0.000 0.447 471 H N 1.058 120.294 119.070 0.277 0.000 2.387 471 H HA -0.081 4.463 4.556 -0.019 0.000 0.299 471 H C 2.705 178.188 175.328 0.259 0.000 1.099 471 H CA 2.070 58.315 56.048 0.328 0.000 1.315 471 H CB -0.364 29.626 29.762 0.379 0.000 1.380 471 H HN 0.591 nan 8.280 nan 0.000 0.513 472 S N 0.920 116.787 115.700 0.279 0.000 2.368 472 S HA -0.130 4.330 4.470 -0.018 0.000 0.225 472 S C 2.293 176.975 174.600 0.136 0.000 1.030 472 S CA 0.993 59.295 58.200 0.170 0.000 0.999 472 S CB -0.397 62.867 63.200 0.107 0.000 0.844 472 S HN 0.198 nan 8.310 nan 0.000 0.459 473 L N 0.879 122.181 121.223 0.133 0.000 2.093 473 L HA 0.065 4.394 4.340 -0.018 0.000 0.208 473 L C 1.954 178.898 176.870 0.122 0.000 1.085 473 L CA 1.474 56.369 54.840 0.090 0.000 0.755 473 L CB -0.704 41.389 42.059 0.057 0.000 0.904 473 L HN 0.236 nan 8.230 nan 0.000 0.435 474 F N -0.089 119.842 119.950 -0.031 0.000 2.069 474 F HA -0.241 4.270 4.527 -0.027 0.000 0.298 474 F C 2.191 177.993 175.800 0.003 0.000 1.113 474 F CA 1.977 59.941 58.000 -0.059 0.000 1.214 474 F CB -0.720 38.205 39.000 -0.124 0.000 0.978 474 F HN 0.175 nan 8.300 nan 0.000 0.474 475 L N 0.624 121.844 121.223 -0.006 0.000 2.081 475 L HA -0.243 4.086 4.340 -0.018 0.000 0.212 475 L C 1.921 178.736 176.870 -0.092 0.000 1.080 475 L CA 2.171 56.951 54.840 -0.100 0.000 0.754 475 L CB -1.018 41.061 42.059 0.033 0.000 0.893 475 L HN 0.086 nan 8.230 nan 0.000 0.433 476 D N -0.719 119.663 120.400 -0.031 0.000 2.117 476 D HA -0.139 4.490 4.640 -0.018 0.000 0.198 476 D C 2.333 178.603 176.300 -0.050 0.000 0.982 476 D CA 1.105 55.088 54.000 -0.028 0.000 0.828 476 D CB -0.080 40.720 40.800 -0.000 0.000 0.967 476 D HN 0.371 nan 8.370 nan 0.000 0.464 477 R N 0.198 120.665 120.500 -0.055 0.000 2.073 477 R HA -0.018 4.311 4.340 -0.018 0.000 0.234 477 R C 2.585 178.827 176.300 -0.096 0.000 1.134 477 R CA 0.619 56.687 56.100 -0.052 0.000 0.952 477 R CB -0.406 29.888 30.300 -0.010 0.000 0.850 477 R HN 0.196 nan 8.270 nan 0.000 0.433 478 L N 0.175 121.278 121.223 -0.199 0.000 2.043 478 L HA -0.246 4.084 4.340 -0.018 0.000 0.212 478 L C 2.567 179.363 176.870 -0.124 0.000 1.075 478 L CA 1.534 56.245 54.840 -0.214 0.000 0.752 478 L CB -0.326 41.508 42.059 -0.375 0.000 0.891 478 L HN 0.291 nan 8.230 nan 0.000 0.432 479 M N -0.786 118.752 119.600 -0.103 0.000 2.175 479 M HA -0.205 4.265 4.480 -0.018 0.000 0.264 479 M C 2.364 178.637 176.300 -0.045 0.000 1.063 479 M CA 1.530 56.792 55.300 -0.063 0.000 1.119 479 M CB -0.221 32.349 32.600 -0.048 0.000 1.377 479 M HN 0.114 nan 8.290 nan 0.000 0.415 480 K N 0.254 120.628 120.400 -0.043 0.000 2.026 480 K HA -0.223 4.086 4.320 -0.018 0.000 0.208 480 K C 2.136 178.720 176.600 -0.027 0.000 1.048 480 K CA 1.466 57.735 56.287 -0.029 0.000 0.929 480 K CB -0.002 32.483 32.500 -0.025 0.000 0.713 480 K HN -0.030 nan 8.250 nan 0.000 0.439 481 R N 1.464 121.944 120.500 -0.033 0.000 2.097 481 R HA -0.172 4.157 4.340 -0.018 0.000 0.236 481 R C 2.296 178.581 176.300 -0.025 0.000 1.135 481 R CA 2.190 58.275 56.100 -0.027 0.000 0.934 481 R CB -0.692 29.591 30.300 -0.028 0.000 0.846 481 R HN 0.202 nan 8.270 nan 0.000 0.431 482 R N -0.090 120.392 120.500 -0.031 0.000 2.103 482 R HA -0.188 4.141 4.340 -0.018 0.000 0.242 482 R C 2.206 178.494 176.300 -0.019 0.000 1.142 482 R CA 2.093 58.178 56.100 -0.025 0.000 0.960 482 R CB -0.521 29.761 30.300 -0.029 0.000 0.858 482 R HN 0.329 nan 8.270 nan 0.000 0.439 483 Q N 0.782 120.570 119.800 -0.020 0.000 2.119 483 Q HA -0.179 4.150 4.340 -0.018 0.000 0.201 483 Q C 1.501 177.494 176.000 -0.012 0.000 0.972 483 Q CA 2.229 58.023 55.803 -0.015 0.000 0.847 483 Q CB -0.062 28.667 28.738 -0.016 0.000 0.903 483 Q HN 0.751 nan 8.270 nan 0.000 0.433 484 E N -0.866 119.326 120.200 -0.013 0.000 2.435 484 E HA 0.036 4.376 4.350 -0.018 0.000 0.195 484 E C 0.088 176.682 176.600 -0.009 0.000 1.029 484 E CA 0.545 56.938 56.400 -0.010 0.000 0.865 484 E CB 0.141 29.834 29.700 -0.011 0.000 0.833 484 E HN 0.235 nan 8.360 nan 0.000 0.510 490 E N 3.269 123.469 120.200 0.000 0.000 5.927 490 E HA -0.243 4.097 4.350 -0.018 0.000 0.230 490 E C -0.129 176.472 176.600 0.002 0.000 1.566 490 E CA 1.361 57.762 56.400 0.001 0.000 1.286 490 E CB -2.054 27.646 29.700 0.000 0.000 0.975 490 E HN 0.743 nan 8.360 nan 0.000 0.314 491 E N 0.725 120.928 120.200 0.004 0.000 7.553 491 E HA -0.093 4.246 4.350 -0.018 0.000 0.426 491 E C -1.028 175.577 176.600 0.008 0.000 0.455 491 E CA 0.910 57.313 56.400 0.006 0.000 0.852 491 E CB -0.713 28.989 29.700 0.003 0.000 0.955 491 E HN 0.731 nan 8.360 nan 0.000 0.262 492 I N 3.887 124.466 120.570 0.014 0.000 3.295 492 I HA 0.324 4.484 4.170 -0.018 0.000 0.269 492 I C 1.785 177.924 176.117 0.035 0.000 1.032 492 I CA 1.454 62.768 61.300 0.023 0.000 1.577 492 I CB -0.538 37.478 38.000 0.027 0.000 1.927 492 I HN 0.840 nan 8.210 nan 0.000 0.361 493 G N 2.156 110.977 108.800 0.034 0.000 3.359 493 G HA2 -0.532 3.417 3.960 -0.018 0.000 0.338 493 G HA3 -0.532 3.417 3.960 -0.018 0.000 0.338 493 G C 1.220 176.145 174.900 0.042 0.000 1.486 493 G CA 2.164 47.284 45.100 0.034 0.000 1.570 493 G HN 0.705 nan 8.290 nan 0.000 1.093 494 D N 0.805 121.223 120.400 0.029 0.000 2.191 494 D HA -0.155 4.474 4.640 -0.018 0.000 0.195 494 D C 2.457 178.782 176.300 0.042 0.000 1.003 494 D CA 2.219 56.235 54.000 0.027 0.000 0.867 494 D CB -1.063 39.746 40.800 0.015 0.000 0.926 494 D HN 0.404 nan 8.370 nan 0.000 0.450 495 V N 0.304 120.251 119.914 0.055 0.000 2.237 495 V HA -0.250 3.860 4.120 -0.018 0.000 0.245 495 V C 2.748 178.930 176.094 0.148 0.000 1.046 495 V CA 1.491 63.841 62.300 0.082 0.000 1.007 495 V CB -0.715 31.149 31.823 0.069 0.000 0.638 495 V HN 0.120 nan 8.190 nan 0.000 0.445 496 L N -0.455 120.881 121.223 0.188 0.000 1.976 496 L HA -0.257 4.072 4.340 -0.018 0.000 0.223 496 L C 2.349 179.333 176.870 0.191 0.000 1.081 496 L CA 2.068 57.058 54.840 0.250 0.000 0.784 496 L CB -1.156 41.005 42.059 0.171 0.000 0.896 496 L HN 0.243 nan 8.230 nan 0.000 0.438 497 L N -1.202 120.082 121.223 0.102 0.000 2.079 497 L HA -0.242 4.087 4.340 -0.018 0.000 0.210 497 L C 2.594 179.478 176.870 0.024 0.000 1.081 497 L CA 1.253 56.131 54.840 0.064 0.000 0.752 497 L CB -0.935 41.143 42.059 0.031 0.000 0.896 497 L HN 0.338 nan 8.230 nan 0.000 0.433 498 A N -0.392 122.434 122.820 0.011 0.000 2.076 498 A HA -0.218 4.091 4.320 -0.018 0.000 0.220 498 A C 2.503 180.024 177.584 -0.105 0.000 1.160 498 A CA 1.665 53.686 52.037 -0.026 0.000 0.653 498 A CB -0.487 18.511 19.000 -0.003 0.000 0.801 498 A HN 0.379 nan 8.150 nan 0.000 0.455 499 R N -2.439 117.939 120.500 -0.203 0.000 2.146 499 R HA 0.144 4.474 4.340 -0.018 0.000 0.206 499 R C 0.758 176.605 176.300 -0.754 0.000 1.049 499 R CA 0.801 56.547 56.100 -0.589 0.000 1.029 499 R CB 0.037 29.671 30.300 -1.111 0.000 0.949 499 R HN 0.501 nan 8.270 nan 0.000 0.471 500 F N -0.323 119.419 119.950 -0.346 0.000 2.678 500 F HA 0.269 4.791 4.527 -0.008 0.000 0.305 500 F C -0.016 175.692 175.800 -0.155 0.000 1.090 500 F CA -0.432 57.383 58.000 -0.309 0.000 1.272 500 F CB 0.546 39.345 39.000 -0.335 0.000 1.060 500 F HN -0.086 nan 8.300 nan 0.000 0.576 501 D N -1.195 119.238 120.400 0.055 0.000 2.490 501 D HA 0.531 5.161 4.640 -0.018 0.000 0.232 501 D C 0.496 176.802 176.300 0.010 0.000 1.053 501 D CA 0.669 54.691 54.000 0.036 0.000 0.914 501 D CB 1.642 42.460 40.800 0.030 0.000 1.431 501 D HN 0.204 nan 8.370 nan 0.000 0.483 502 G N 1.053 109.859 108.800 0.010 0.000 2.566 502 G HA2 -0.173 3.777 3.960 -0.018 0.000 0.280 502 G HA3 -0.173 3.777 3.960 -0.018 0.000 0.280 502 G C 1.029 175.937 174.900 0.013 0.000 1.225 502 G CA 0.901 46.004 45.100 0.005 0.000 0.966 502 G HN 1.060 nan 8.290 nan 0.000 0.560 503 A N -1.349 121.475 122.820 0.007 0.000 1.929 503 A HA 0.135 4.444 4.320 -0.018 0.000 0.216 503 A C 2.154 179.766 177.584 0.048 0.000 1.176 503 A CA 2.293 54.343 52.037 0.022 0.000 0.628 503 A CB -0.406 18.592 19.000 -0.003 0.000 0.816 503 A HN 0.654 nan 8.150 nan 0.000 0.444 504 E N -0.097 120.109 120.200 0.011 0.000 2.107 504 E HA -0.095 4.244 4.350 -0.018 0.000 0.191 504 E C 2.182 178.817 176.600 0.057 0.000 0.982 504 E CA 1.010 57.422 56.400 0.021 0.000 0.809 504 E CB -0.841 28.824 29.700 -0.059 0.000 0.756 504 E HN 0.543 nan 8.360 nan 0.000 0.459 505 G N 1.263 110.070 108.800 0.012 0.000 2.514 505 G HA2 -0.317 3.632 3.960 -0.018 0.000 0.217 505 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.217 505 G C 1.895 176.855 174.900 0.100 0.000 1.198 505 G CA 1.334 46.454 45.100 0.033 0.000 0.780 505 G HN 0.251 nan 8.290 nan 0.000 0.565 506 S N -0.816 114.935 115.700 0.085 0.000 2.374 506 S HA -0.143 4.316 4.470 -0.018 0.000 0.227 506 S C 1.773 176.454 174.600 0.135 0.000 1.037 506 S CA 1.326 59.572 58.200 0.077 0.000 1.024 506 S CB -0.348 62.887 63.200 0.059 0.000 0.861 506 S HN 0.611 nan 8.310 nan 0.000 0.456 507 W N 0.875 122.169 121.300 -0.011 0.000 2.378 507 W HA -0.171 4.492 4.660 0.004 0.000 0.313 507 W C 1.970 178.479 176.519 -0.016 0.000 1.197 507 W CA 0.991 58.326 57.345 -0.016 0.000 1.304 507 W CB -0.649 28.801 29.460 -0.017 0.000 1.148 507 W HN 0.345 nan 8.180 nan 0.000 0.494 508 F N 2.035 122.034 119.950 0.082 0.000 2.065 508 F HA -0.359 4.152 4.527 -0.026 0.000 0.298 508 F C 2.800 178.512 175.800 -0.147 0.000 1.112 508 F CA 3.056 60.987 58.000 -0.115 0.000 1.212 508 F CB -1.044 37.801 39.000 -0.259 0.000 0.975 508 F HN 0.019 nan 8.300 nan 0.000 0.476 509 Q N 0.727 120.574 119.800 0.077 0.000 1.967 509 Q HA -0.372 3.957 4.340 -0.018 0.000 0.210 509 Q C 2.422 178.325 176.000 -0.162 0.000 1.005 509 Q CA 2.744 58.535 55.803 -0.020 0.000 0.862 509 Q CB -0.518 28.220 28.738 -0.001 0.000 0.939 509 Q HN 0.518 nan 8.270 nan 0.000 0.417 510 K N -0.381 119.899 120.400 -0.200 0.000 2.052 510 K HA -0.228 4.081 4.320 -0.018 0.000 0.215 510 K C 2.014 178.387 176.600 -0.377 0.000 1.053 510 K CA 2.189 58.308 56.287 -0.280 0.000 0.934 510 K CB -0.257 32.023 32.500 -0.367 0.000 0.717 510 K HN 0.326 nan 8.250 nan 0.000 0.450 511 I N 0.594 120.818 120.570 -0.577 0.000 2.233 511 I HA -0.182 3.978 4.170 -0.018 0.000 0.243 511 I C 2.607 178.524 176.117 -0.334 0.000 1.093 511 I CA 1.260 62.246 61.300 -0.523 0.000 1.380 511 I CB -1.419 36.206 38.000 -0.625 0.000 1.067 511 I HN 0.321 nan 8.210 nan 0.000 0.413 512 S N 0.887 116.314 115.700 -0.454 0.000 2.356 512 S HA -0.179 4.280 4.470 -0.018 0.000 0.223 512 S C 2.366 176.921 174.600 -0.075 0.000 1.032 512 S CA 2.216 60.226 58.200 -0.316 0.000 1.005 512 S CB -0.287 62.576 63.200 -0.563 0.000 0.867 512 S HN 0.629 nan 8.310 nan 0.000 0.449 513 S N 1.374 117.032 115.700 -0.071 0.000 2.368 513 S HA -0.109 4.350 4.470 -0.018 0.000 0.225 513 S C 1.944 176.540 174.600 -0.006 0.000 1.030 513 S CA 0.951 59.159 58.200 0.014 0.000 0.999 513 S CB -0.614 62.644 63.200 0.096 0.000 0.844 513 S HN 0.556 nan 8.310 nan 0.000 0.459 514 R N 0.001 120.475 120.500 -0.045 0.000 2.122 514 R HA -0.109 4.220 4.340 -0.018 0.000 0.236 514 R C 2.196 178.483 176.300 -0.021 0.000 1.129 514 R CA 2.092 58.156 56.100 -0.059 0.000 0.925 514 R CB -0.860 29.381 30.300 -0.097 0.000 0.850 514 R HN 0.564 nan 8.270 nan 0.000 0.431 515 F N 0.915 120.795 119.950 -0.117 0.000 2.065 515 F HA -0.333 4.185 4.527 -0.014 0.000 0.298 515 F C 2.412 178.176 175.800 -0.059 0.000 1.112 515 F CA 1.654 59.607 58.000 -0.079 0.000 1.212 515 F CB -0.348 38.618 39.000 -0.057 0.000 0.975 515 F HN 0.082 nan 8.300 nan 0.000 0.476 516 C N -0.047 119.391 119.300 0.231 0.000 2.413 516 C HA -0.172 4.277 4.460 -0.018 0.000 0.277 516 C C 2.978 177.940 174.990 -0.046 0.000 1.265 516 C CA 1.427 60.509 59.018 0.107 0.000 1.752 516 C CB -1.472 26.345 27.740 0.128 0.000 1.998 516 C HN 0.591 nan 8.230 nan 0.000 0.489 517 S N -0.066 115.591 115.700 -0.071 0.000 2.374 517 S HA -0.168 4.291 4.470 -0.018 0.000 0.227 517 S C 1.331 175.846 174.600 -0.141 0.000 1.037 517 S CA 1.261 59.398 58.200 -0.104 0.000 1.024 517 S CB -0.286 62.845 63.200 -0.116 0.000 0.861 517 S HN 0.632 nan 8.310 nan 0.000 0.456 518 R N 1.325 121.696 120.500 -0.215 0.000 4.306 518 R HA 0.246 4.576 4.340 -0.018 0.000 0.266 518 R C 1.403 177.561 176.300 -0.237 0.000 1.624 518 R CA -0.122 55.829 56.100 -0.248 0.000 1.487 518 R CB 0.095 30.162 30.300 -0.389 0.000 1.441 518 R HN 0.431 nan 8.270 nan 0.000 0.750 519 Q N -0.233 119.476 119.800 -0.153 0.000 2.252 519 Q HA -0.074 4.255 4.340 -0.018 0.000 0.195 519 Q C 1.890 177.843 176.000 -0.078 0.000 0.974 519 Q CA 1.222 56.941 55.803 -0.140 0.000 0.846 519 Q CB 0.269 28.960 28.738 -0.079 0.000 0.943 519 Q HN 0.448 nan 8.270 nan 0.000 0.516 520 S N 0.335 116.009 115.700 -0.043 0.000 2.383 520 S HA -0.214 4.246 4.470 -0.018 0.000 0.229 520 S C 1.796 176.380 174.600 -0.027 0.000 1.030 520 S CA 1.273 59.451 58.200 -0.036 0.000 1.002 520 S CB -0.875 62.308 63.200 -0.029 0.000 0.829 520 S HN 0.493 nan 8.310 nan 0.000 0.467 521 F N 3.079 122.938 119.950 -0.152 0.000 2.069 521 F HA -0.021 4.496 4.527 -0.017 0.000 0.298 521 F C 2.631 178.312 175.800 -0.198 0.000 1.113 521 F CA 1.333 59.237 58.000 -0.161 0.000 1.214 521 F CB -0.936 37.960 39.000 -0.172 0.000 0.978 521 F HN 0.293 nan 8.300 nan 0.000 0.474 522 A N 1.079 123.953 122.820 0.090 0.000 1.884 522 A HA -0.226 4.084 4.320 -0.018 0.000 0.219 522 A C 2.255 179.706 177.584 -0.222 0.000 1.197 522 A CA 2.296 54.252 52.037 -0.136 0.000 0.637 522 A CB -1.369 17.451 19.000 -0.301 0.000 0.827 522 A HN 0.550 nan 8.150 nan 0.000 0.450 523 L N -1.412 119.714 121.223 -0.161 0.000 1.976 523 L HA -0.214 4.115 4.340 -0.018 0.000 0.209 523 L C 2.608 179.400 176.870 -0.131 0.000 1.071 523 L CA 1.872 56.639 54.840 -0.120 0.000 0.746 523 L CB -0.802 41.208 42.059 -0.082 0.000 0.890 523 L HN 0.564 nan 8.230 nan 0.000 0.432 524 E N -0.211 119.891 120.200 -0.164 0.000 2.082 524 E HA -0.346 3.994 4.350 -0.018 0.000 0.215 524 E C 2.288 178.764 176.600 -0.205 0.000 1.048 524 E CA 2.069 58.357 56.400 -0.186 0.000 0.869 524 E CB -0.024 29.522 29.700 -0.256 0.000 0.773 524 E HN 0.354 nan 8.360 nan 0.000 0.466 525 Q N -0.158 119.431 119.800 -0.352 0.000 2.133 525 Q HA -0.208 4.121 4.340 -0.018 0.000 0.208 525 Q C 2.457 178.408 176.000 -0.081 0.000 0.991 525 Q CA 1.441 57.064 55.803 -0.299 0.000 0.867 525 Q CB -0.360 28.084 28.738 -0.490 0.000 0.911 525 Q HN 0.445 nan 8.270 nan 0.000 0.417 526 L N 0.036 121.228 121.223 -0.052 0.000 2.044 526 L HA -0.138 4.191 4.340 -0.018 0.000 0.205 526 L C 2.591 179.575 176.870 0.191 0.000 1.075 526 L CA 1.085 56.012 54.840 0.145 0.000 0.747 526 L CB -0.411 41.729 42.059 0.134 0.000 0.903 526 L HN 0.134 nan 8.230 nan 0.000 0.435 527 K N 0.334 120.778 120.400 0.074 0.000 2.032 527 K HA -0.208 4.101 4.320 -0.018 0.000 0.209 527 K C 2.156 178.796 176.600 0.066 0.000 1.048 527 K CA 1.394 57.722 56.287 0.067 0.000 0.927 527 K CB -0.179 32.329 32.500 0.014 0.000 0.712 527 K HN 0.270 nan 8.250 nan 0.000 0.441 528 A N 1.425 124.257 122.820 0.019 0.000 1.859 528 A HA -0.310 4.000 4.320 -0.018 0.000 0.218 528 A C 2.067 179.668 177.584 0.029 0.000 1.209 528 A CA 2.426 54.464 52.037 0.002 0.000 0.639 528 A CB -0.765 18.211 19.000 -0.041 0.000 0.835 528 A HN 0.339 nan 8.150 nan 0.000 0.450 529 K N -0.440 119.974 120.400 0.024 0.000 2.211 529 K HA -0.170 4.139 4.320 -0.018 0.000 0.204 529 K C 2.193 178.921 176.600 0.213 0.000 1.047 529 K CA 1.798 58.044 56.287 -0.068 0.000 0.935 529 K CB -0.216 31.989 32.500 -0.491 0.000 0.728 529 K HN 0.697 nan 8.250 nan 0.000 0.452 530 Q N -0.628 119.394 119.800 0.370 0.000 2.123 530 Q HA -0.062 4.267 4.340 -0.018 0.000 0.199 530 Q C 2.012 178.110 176.000 0.163 0.000 0.966 530 Q CA 1.381 57.382 55.803 0.331 0.000 0.845 530 Q CB 0.052 28.908 28.738 0.198 0.000 0.907 530 Q HN 0.233 nan 8.270 nan 0.000 0.439 531 R N 0.179 120.743 120.500 0.106 0.000 2.093 531 R HA -0.050 4.279 4.340 -0.018 0.000 0.224 531 R C 2.074 178.407 176.300 0.054 0.000 1.101 531 R CA 0.958 57.096 56.100 0.063 0.000 0.979 531 R CB -0.019 30.305 30.300 0.039 0.000 0.877 531 R HN -0.060 nan 8.270 nan 0.000 0.441 532 K N 0.864 121.294 120.400 0.049 0.000 2.155 532 K HA -0.089 4.221 4.320 -0.018 0.000 0.203 532 K C -0.289 176.336 176.600 0.041 0.000 1.052 532 K CA 1.124 57.427 56.287 0.027 0.000 0.948 532 K CB 0.197 32.695 32.500 -0.004 0.000 0.728 532 K HN -0.054 nan 8.250 nan 0.000 0.448 533 D N -1.108 119.340 120.400 0.080 0.000 2.575 533 D HA 0.176 4.806 4.640 -0.018 0.000 0.250 533 D C -2.164 174.231 176.300 0.158 0.000 1.279 533 D CA -2.343 51.720 54.000 0.105 0.000 0.925 533 D CB 1.852 42.710 40.800 0.098 0.000 1.261 533 D HN -0.128 nan 8.370 nan 0.000 0.567 534 P HA -0.126 nan 4.420 nan 0.000 0.217 534 P C 1.425 178.811 177.300 0.144 0.000 1.151 534 P CA 0.599 63.764 63.100 0.109 0.000 0.828 534 P CB 0.500 32.245 31.700 0.075 0.000 0.788 535 R N -0.505 120.105 120.500 0.184 0.000 2.094 535 R HA -0.204 4.126 4.340 -0.018 0.000 0.239 535 R C 2.253 178.759 176.300 0.343 0.000 1.137 535 R CA 1.756 58.006 56.100 0.251 0.000 0.943 535 R CB -1.285 29.178 30.300 0.272 0.000 0.850 535 R HN 0.052 nan 8.270 nan 0.000 0.433 536 F N 0.883 120.941 119.950 0.180 0.000 2.113 536 F HA -0.181 4.335 4.527 -0.019 0.000 0.297 536 F C 2.460 178.258 175.800 -0.003 0.000 1.103 536 F CA 1.440 59.381 58.000 -0.098 0.000 1.248 536 F CB -1.022 37.806 39.000 -0.287 0.000 0.999 536 F HN 0.256 nan 8.300 nan 0.000 0.475 537 C N 0.997 120.291 119.300 -0.010 0.000 2.393 537 C HA -0.211 4.238 4.460 -0.018 0.000 0.276 537 C C 3.106 178.039 174.990 -0.096 0.000 1.215 537 C CA 1.906 60.862 59.018 -0.103 0.000 1.743 537 C CB -1.784 25.971 27.740 0.025 0.000 2.044 537 C HN 0.650 nan 8.230 nan 0.000 0.464 538 A N -0.625 122.199 122.820 0.006 0.000 1.917 538 A HA -0.188 4.121 4.320 -0.018 0.000 0.219 538 A C 2.059 179.646 177.584 0.004 0.000 1.182 538 A CA 2.049 54.097 52.037 0.019 0.000 0.633 538 A CB -1.180 17.862 19.000 0.069 0.000 0.819 538 A HN 0.752 nan 8.150 nan 0.000 0.448 539 F N 0.724 120.598 119.950 -0.127 0.000 2.065 539 F HA -0.208 4.307 4.527 -0.019 0.000 0.298 539 F C 2.252 177.918 175.800 -0.223 0.000 1.112 539 F CA 2.307 60.222 58.000 -0.142 0.000 1.212 539 F CB -0.408 38.495 39.000 -0.161 0.000 0.975 539 F HN 0.034 nan 8.300 nan 0.000 0.476 540 V N 0.624 120.372 119.914 -0.277 0.000 2.358 540 V HA -0.292 3.817 4.120 -0.018 0.000 0.246 540 V C 2.312 178.305 176.094 -0.168 0.000 1.047 540 V CA 2.111 64.266 62.300 -0.241 0.000 1.035 540 V CB -0.821 30.858 31.823 -0.239 0.000 0.658 540 V HN 0.426 nan 8.190 nan 0.000 0.452 541 Q N -0.291 119.422 119.800 -0.146 0.000 2.002 541 Q HA -0.272 4.057 4.340 -0.018 0.000 0.204 541 Q C 2.443 178.368 176.000 -0.125 0.000 0.988 541 Q CA 1.857 57.604 55.803 -0.093 0.000 0.843 541 Q CB -0.390 28.308 28.738 -0.066 0.000 0.908 541 Q HN 0.587 nan 8.270 nan 0.000 0.420 542 E N 0.601 120.698 120.200 -0.172 0.000 2.118 542 E HA -0.205 4.134 4.350 -0.018 0.000 0.195 542 E C 1.827 178.263 176.600 -0.274 0.000 0.992 542 E CA 1.290 57.575 56.400 -0.192 0.000 0.804 542 E CB -0.016 29.575 29.700 -0.182 0.000 0.741 542 E HN 0.331 nan 8.360 nan 0.000 0.458 543 A N 0.841 123.392 122.820 -0.449 0.000 1.968 543 A HA -0.124 4.185 4.320 -0.018 0.000 0.217 543 A C 1.857 179.282 177.584 -0.266 0.000 1.169 543 A CA 1.152 52.859 52.037 -0.550 0.000 0.638 543 A CB -0.303 18.061 19.000 -1.060 0.000 0.812 543 A HN 0.252 nan 8.150 nan 0.000 0.446 544 E N 0.151 120.304 120.200 -0.078 0.000 2.511 544 E HA -0.057 4.282 4.350 -0.018 0.000 0.196 544 E C 1.744 178.350 176.600 0.009 0.000 1.066 544 E CA 0.709 57.154 56.400 0.074 0.000 0.871 544 E CB 0.003 29.761 29.700 0.097 0.000 0.863 544 E HN 0.772 nan 8.360 nan 0.000 0.520 545 S N 0.007 115.680 115.700 -0.045 0.000 2.517 545 S HA 0.100 4.560 4.470 -0.018 0.000 0.214 545 S C 0.859 175.436 174.600 -0.039 0.000 0.991 545 S CA -0.434 57.744 58.200 -0.037 0.000 0.906 545 S CB 0.192 63.364 63.200 -0.047 0.000 0.789 545 S HN 0.012 nan 8.310 nan 0.000 0.513 546 R N 2.508 122.973 120.500 -0.058 0.000 2.537 546 R HA 0.170 4.499 4.340 -0.018 0.000 0.280 546 R C -1.415 174.874 176.300 -0.019 0.000 1.058 546 R CA -1.159 54.909 56.100 -0.053 0.000 1.057 546 R CB -0.097 30.149 30.300 -0.089 0.000 0.973 546 R HN 0.248 nan 8.270 nan 0.000 0.438 547 P HA -0.241 nan 4.420 nan 0.000 0.217 547 P C 0.510 177.815 177.300 0.008 0.000 1.158 547 P CA 1.593 64.692 63.100 -0.003 0.000 0.887 547 P CB 0.022 31.719 31.700 -0.005 0.000 0.792 548 R N -1.078 119.427 120.500 0.009 0.000 2.355 548 R HA -0.075 4.254 4.340 -0.018 0.000 0.219 548 R C 2.155 178.482 176.300 0.045 0.000 1.107 548 R CA 0.861 56.975 56.100 0.023 0.000 1.021 548 R CB -0.928 29.385 30.300 0.022 0.000 0.852 548 R HN 0.299 nan 8.270 nan 0.000 0.475 549 C N -0.197 119.134 119.300 0.052 0.000 2.495 549 C HA 0.121 4.570 4.460 -0.018 0.000 0.275 549 C C 0.710 175.727 174.990 0.046 0.000 1.392 549 C CA -0.293 58.771 59.018 0.078 0.000 1.766 549 C CB -0.600 27.203 27.740 0.104 0.000 1.933 549 C HN 0.552 nan 8.230 nan 0.000 0.519 550 R N 0.151 120.669 120.500 0.029 0.000 3.264 550 R HA -0.229 4.100 4.340 -0.018 0.000 0.251 550 R C 0.459 176.770 176.300 0.017 0.000 0.971 550 R CA 0.392 56.503 56.100 0.019 0.000 0.658 550 R CB -1.936 28.374 30.300 0.016 0.000 1.095 550 R HN 0.617 nan 8.270 nan 0.000 0.443 551 R N -2.038 118.473 120.500 0.018 0.000 4.000 551 R HA -0.234 4.096 4.340 -0.018 0.000 0.348 551 R C -0.425 175.884 176.300 0.015 0.000 1.204 551 R CA 1.396 57.505 56.100 0.015 0.000 0.987 551 R CB -0.851 29.454 30.300 0.009 0.000 1.446 551 R HN 0.253 nan 8.270 nan 0.000 0.555 552 L N 1.302 122.537 121.223 0.020 0.000 2.312 552 L HA 0.220 4.549 4.340 -0.018 0.000 0.281 552 L C 0.813 177.692 176.870 0.014 0.000 1.070 552 L CA 0.369 55.216 54.840 0.011 0.000 0.805 552 L CB 1.499 43.562 42.059 0.005 0.000 1.174 552 L HN 0.038 nan 8.230 nan 0.000 0.434 553 Q N 1.106 120.904 119.800 -0.003 0.000 2.317 553 Q HA 0.143 4.473 4.340 -0.018 0.000 0.229 553 Q C 0.877 176.824 176.000 -0.087 0.000 0.984 553 Q CA -0.639 55.155 55.803 -0.016 0.000 0.911 553 Q CB 1.102 29.833 28.738 -0.010 0.000 1.217 553 Q HN 0.512 nan 8.270 nan 0.000 0.501 554 L N 2.524 123.646 121.223 -0.168 0.000 2.079 554 L HA -0.229 4.100 4.340 -0.018 0.000 0.210 554 L C 1.919 178.701 176.870 -0.146 0.000 1.081 554 L CA 1.978 56.614 54.840 -0.340 0.000 0.752 554 L CB -0.472 41.334 42.059 -0.421 0.000 0.896 554 L HN 0.669 nan 8.230 nan 0.000 0.433 555 K N -1.796 118.559 120.400 -0.075 0.000 2.147 555 K HA -0.161 4.148 4.320 -0.018 0.000 0.205 555 K C 1.364 177.946 176.600 -0.030 0.000 1.049 555 K CA 1.657 57.920 56.287 -0.040 0.000 0.936 555 K CB -0.564 31.922 32.500 -0.024 0.000 0.722 555 K HN 0.311 nan 8.250 nan 0.000 0.446 556 D N 0.591 120.970 120.400 -0.035 0.000 2.317 556 D HA 0.015 4.644 4.640 -0.018 0.000 0.211 556 D C 1.860 178.153 176.300 -0.011 0.000 0.966 556 D CA 0.899 54.889 54.000 -0.017 0.000 0.876 556 D CB 0.105 40.896 40.800 -0.014 0.000 0.927 556 D HN 0.370 nan 8.370 nan 0.000 0.519 557 M N -0.254 119.327 119.600 -0.032 0.000 2.357 557 M HA 0.070 4.539 4.480 -0.018 0.000 0.266 557 M C 2.201 178.535 176.300 0.056 0.000 1.095 557 M CA 0.607 55.896 55.300 -0.019 0.000 1.156 557 M CB 0.217 32.764 32.600 -0.088 0.000 1.365 557 M HN -0.071 nan 8.290 nan 0.000 0.447 558 I N 0.944 121.560 120.570 0.077 0.000 2.252 558 I HA -0.177 3.983 4.170 -0.018 0.000 0.245 558 I C -0.462 175.759 176.117 0.173 0.000 1.102 558 I CA 1.251 62.653 61.300 0.170 0.000 1.385 558 I CB -1.782 36.262 38.000 0.072 0.000 1.064 558 I HN 0.161 nan 8.210 nan 0.000 0.414 559 P HA -0.110 nan 4.420 nan 0.000 0.219 559 P C 1.554 178.922 177.300 0.114 0.000 1.150 559 P CA 1.361 64.514 63.100 0.088 0.000 0.814 559 P CB -0.259 31.466 31.700 0.042 0.000 0.787 560 T N 0.760 115.373 114.554 0.098 0.000 2.654 560 T HA -0.292 4.047 4.350 -0.018 0.000 0.251 560 T C 1.726 176.531 174.700 0.176 0.000 1.163 560 T CA 2.644 64.808 62.100 0.108 0.000 1.136 560 T CB -0.941 67.964 68.868 0.061 0.000 0.839 560 T HN 0.281 nan 8.240 nan 0.000 0.466 561 E N 0.187 120.520 120.200 0.221 0.000 2.077 561 E HA -0.132 4.207 4.350 -0.018 0.000 0.193 561 E C 2.098 178.800 176.600 0.171 0.000 0.989 561 E CA 1.480 58.022 56.400 0.237 0.000 0.800 561 E CB -0.398 29.392 29.700 0.150 0.000 0.746 561 E HN 0.514 nan 8.360 nan 0.000 0.452 562 M N 0.303 120.002 119.600 0.166 0.000 2.086 562 M HA -0.186 4.283 4.480 -0.018 0.000 0.261 562 M C 2.120 178.464 176.300 0.074 0.000 1.067 562 M CA 1.850 57.221 55.300 0.118 0.000 1.116 562 M CB -0.292 32.363 32.600 0.092 0.000 1.348 562 M HN 0.129 nan 8.290 nan 0.000 0.407 563 Q N -0.512 119.322 119.800 0.056 0.000 2.062 563 Q HA -0.289 4.040 4.340 -0.018 0.000 0.209 563 Q C 2.227 178.206 176.000 -0.035 0.000 0.996 563 Q CA 2.459 58.271 55.803 0.016 0.000 0.859 563 Q CB -0.330 28.419 28.738 0.018 0.000 0.920 563 Q HN 0.398 nan 8.270 nan 0.000 0.415 564 R N 0.399 120.855 120.500 -0.074 0.000 2.094 564 R HA -0.171 4.158 4.340 -0.018 0.000 0.239 564 R C 1.876 178.025 176.300 -0.253 0.000 1.137 564 R CA 1.539 57.476 56.100 -0.272 0.000 0.943 564 R CB -0.948 29.047 30.300 -0.508 0.000 0.850 564 R HN 0.235 nan 8.270 nan 0.000 0.433 565 L N 0.587 121.845 121.223 0.058 0.000 2.129 565 L HA -0.175 4.154 4.340 -0.018 0.000 0.212 565 L C 2.214 179.187 176.870 0.171 0.000 1.087 565 L CA 2.460 57.471 54.840 0.285 0.000 0.757 565 L CB -1.148 41.082 42.059 0.285 0.000 0.896 565 L HN 0.579 nan 8.230 nan 0.000 0.434 566 T N -5.387 109.199 114.554 0.054 0.000 3.088 566 T HA -0.043 4.296 4.350 -0.018 0.000 0.259 566 T C 1.748 176.446 174.700 -0.003 0.000 1.122 566 T CA 0.310 62.432 62.100 0.036 0.000 1.095 566 T CB -0.044 68.834 68.868 0.017 0.000 0.930 566 T HN 0.113 nan 8.240 nan 0.000 0.508 567 K N 0.035 120.384 120.400 -0.087 0.000 2.323 567 K HA 0.174 4.483 4.320 -0.018 0.000 0.197 567 K C 1.515 178.067 176.600 -0.080 0.000 1.043 567 K CA 0.365 56.577 56.287 -0.125 0.000 0.997 567 K CB -0.276 32.099 32.500 -0.208 0.000 0.807 567 K HN 0.418 nan 8.250 nan 0.000 0.497 568 Y N 1.250 121.569 120.300 0.032 0.000 2.114 568 Y HA -0.101 4.438 4.550 -0.018 0.000 0.284 568 Y C -0.638 175.219 175.900 -0.072 0.000 1.143 568 Y CA 0.873 58.973 58.100 -0.000 0.000 1.135 568 Y CB -1.665 36.797 38.460 0.003 0.000 0.980 568 Y HN 0.083 nan 8.280 nan 0.000 0.499 569 P HA -0.167 nan 4.420 nan 0.000 0.216 569 P C 1.517 178.825 177.300 0.014 0.000 1.150 569 P CA 1.350 64.454 63.100 0.007 0.000 0.837 569 P CB -0.011 31.696 31.700 0.011 0.000 0.786 570 L N -1.801 119.435 121.223 0.023 0.000 2.093 570 L HA -0.129 4.200 4.340 -0.018 0.000 0.208 570 L C 2.365 179.247 176.870 0.021 0.000 1.085 570 L CA 1.691 56.539 54.840 0.013 0.000 0.755 570 L CB -1.420 40.642 42.059 0.005 0.000 0.904 570 L HN -0.029 nan 8.230 nan 0.000 0.435 571 L N -2.011 119.237 121.223 0.041 0.000 2.049 571 L HA -0.166 4.163 4.340 -0.018 0.000 0.203 571 L C 2.319 179.222 176.870 0.054 0.000 1.074 571 L CA 0.548 55.423 54.840 0.058 0.000 0.749 571 L CB -0.433 41.687 42.059 0.102 0.000 0.907 571 L HN 0.179 nan 8.230 nan 0.000 0.439 572 L N -0.390 120.863 121.223 0.050 0.000 2.131 572 L HA -0.212 4.117 4.340 -0.018 0.000 0.210 572 L C 2.575 179.440 176.870 -0.008 0.000 1.092 572 L CA 1.601 56.447 54.840 0.009 0.000 0.759 572 L CB -0.707 41.315 42.059 -0.062 0.000 0.903 572 L HN 0.237 nan 8.230 nan 0.000 0.435 573 Q N -1.743 118.051 119.800 -0.009 0.000 2.124 573 Q HA -0.201 4.128 4.340 -0.018 0.000 0.202 573 Q C 2.502 178.501 176.000 -0.001 0.000 0.977 573 Q CA 1.803 57.601 55.803 -0.009 0.000 0.850 573 Q CB -0.219 28.515 28.738 -0.007 0.000 0.901 573 Q HN 0.419 nan 8.270 nan 0.000 0.429 574 S N -0.357 115.347 115.700 0.007 0.000 2.436 574 S HA -0.016 4.443 4.470 -0.018 0.000 0.228 574 S C 1.755 176.362 174.600 0.011 0.000 1.014 574 S CA 0.393 58.598 58.200 0.009 0.000 0.950 574 S CB -0.005 63.202 63.200 0.012 0.000 0.784 574 S HN 0.264 nan 8.310 nan 0.000 0.504 575 I N 1.204 121.783 120.570 0.015 0.000 2.163 575 I HA -0.025 4.134 4.170 -0.018 0.000 0.240 575 I C 2.749 178.871 176.117 0.008 0.000 1.081 575 I CA 1.078 62.387 61.300 0.016 0.000 1.353 575 I CB -0.960 37.056 38.000 0.026 0.000 1.054 575 I HN 0.403 nan 8.210 nan 0.000 0.407 576 G N 1.147 109.949 108.800 0.003 0.000 2.553 576 G HA2 -0.345 3.604 3.960 -0.018 0.000 0.218 576 G HA3 -0.345 3.604 3.960 -0.018 0.000 0.218 576 G C 1.488 176.387 174.900 -0.002 0.000 1.195 576 G CA 1.183 46.282 45.100 -0.002 0.000 0.779 576 G HN 0.610 nan 8.290 nan 0.000 0.577 577 Q N -0.509 119.290 119.800 -0.002 0.000 2.297 577 Q HA -0.058 4.271 4.340 -0.018 0.000 0.208 577 Q C 1.244 177.244 176.000 0.000 0.000 0.981 577 Q CA 1.311 57.113 55.803 -0.001 0.000 0.876 577 Q CB -0.210 28.527 28.738 -0.001 0.000 0.921 577 Q HN 0.353 nan 8.270 nan 0.000 0.446 578 N N 0.527 119.228 118.700 0.002 0.000 2.251 578 N HA 0.095 4.824 4.740 -0.018 0.000 0.217 578 N C -0.833 174.679 175.510 0.003 0.000 1.124 578 N CA 0.182 53.234 53.050 0.003 0.000 0.843 578 N CB 1.110 39.600 38.487 0.004 0.000 1.024 578 N HN 0.100 nan 8.380 nan 0.000 0.501 579 T N 1.682 116.237 114.554 0.002 0.000 2.738 579 T HA 0.048 4.387 4.350 -0.018 0.000 0.298 579 T C 1.479 176.179 174.700 0.001 0.000 0.962 579 T CA -0.548 61.553 62.100 0.002 0.000 0.972 579 T CB 1.466 70.335 68.868 0.003 0.000 0.928 579 T HN 0.205 nan 8.240 nan 0.000 0.474 580 E N 2.768 122.969 120.200 0.001 0.000 2.077 580 E HA -0.129 4.211 4.350 -0.018 0.000 0.193 580 E C 0.628 177.228 176.600 -0.000 0.000 0.989 580 E CA 1.068 57.468 56.400 0.000 0.000 0.800 580 E CB 0.084 29.784 29.700 0.000 0.000 0.746 580 E HN 0.532 nan 8.360 nan 0.000 0.452 581 E N 2.360 122.560 120.200 0.000 0.000 2.167 581 E HA 0.119 4.459 4.350 -0.018 0.000 0.284 581 E C -1.749 174.850 176.600 -0.001 0.000 1.016 581 E CA -2.581 53.818 56.400 -0.000 0.000 0.817 581 E CB 1.591 31.291 29.700 0.000 0.000 1.080 581 E HN -0.102 nan 8.360 nan 0.000 0.397 582 P HA -0.218 nan 4.420 nan 0.000 0.210 582 P C 1.329 178.628 177.300 -0.002 0.000 1.185 582 P CA 2.389 65.488 63.100 -0.002 0.000 0.924 582 P CB -0.423 31.276 31.700 -0.002 0.000 0.786 583 T N -2.312 112.241 114.554 -0.002 0.000 2.737 583 T HA -0.229 4.110 4.350 -0.018 0.000 0.269 583 T C 1.860 176.560 174.700 -0.001 0.000 1.040 583 T CA 1.811 63.910 62.100 -0.002 0.000 1.142 583 T CB -0.926 67.941 68.868 -0.002 0.000 0.861 583 T HN 0.103 nan 8.240 nan 0.000 0.456 584 E N 2.023 122.223 120.200 0.000 0.000 2.007 584 E HA -0.162 4.177 4.350 -0.018 0.000 0.194 584 E C 2.445 179.046 176.600 0.001 0.000 0.999 584 E CA 1.603 58.004 56.400 0.002 0.000 0.811 584 E CB -0.526 29.175 29.700 0.003 0.000 0.762 584 E HN 0.604 nan 8.360 nan 0.000 0.450 585 R N 0.355 120.855 120.500 -0.001 0.000 2.154 585 R HA -0.229 4.100 4.340 -0.018 0.000 0.248 585 R C 2.217 178.513 176.300 -0.006 0.000 1.155 585 R CA 1.927 58.026 56.100 -0.003 0.000 0.979 585 R CB -0.257 30.041 30.300 -0.003 0.000 0.869 585 R HN 0.326 nan 8.270 nan 0.000 0.452 586 E N 0.163 120.360 120.200 -0.006 0.000 2.077 586 E HA -0.184 4.156 4.350 -0.018 0.000 0.193 586 E C 1.886 178.480 176.600 -0.010 0.000 0.989 586 E CA 1.498 57.893 56.400 -0.008 0.000 0.800 586 E CB 0.157 29.853 29.700 -0.006 0.000 0.746 586 E HN 0.368 nan 8.360 nan 0.000 0.452 587 K N 0.028 120.425 120.400 -0.006 0.000 2.002 587 K HA -0.132 4.177 4.320 -0.018 0.000 0.209 587 K C 2.180 178.775 176.600 -0.009 0.000 1.048 587 K CA 1.376 57.660 56.287 -0.004 0.000 0.930 587 K CB -0.221 32.282 32.500 0.004 0.000 0.714 587 K HN 0.007 nan 8.250 nan 0.000 0.438 588 V N 1.921 121.831 119.914 -0.006 0.000 2.332 588 V HA -0.260 3.849 4.120 -0.018 0.000 0.248 588 V C 2.095 178.169 176.094 -0.033 0.000 1.055 588 V CA 1.789 64.082 62.300 -0.011 0.000 1.038 588 V CB -0.464 31.359 31.823 -0.000 0.000 0.651 588 V HN 0.347 nan 8.190 nan 0.000 0.450 589 E N -0.353 119.831 120.200 -0.026 0.000 2.049 589 E HA -0.289 4.050 4.350 -0.018 0.000 0.198 589 E C 2.149 178.721 176.600 -0.047 0.000 1.007 589 E CA 1.734 58.114 56.400 -0.033 0.000 0.809 589 E CB -0.283 29.403 29.700 -0.023 0.000 0.749 589 E HN 0.442 nan 8.360 nan 0.000 0.450 590 L N 0.891 122.090 121.223 -0.040 0.000 2.012 590 L HA -0.171 4.158 4.340 -0.018 0.000 0.210 590 L C 2.205 179.030 176.870 -0.074 0.000 1.073 590 L CA 2.175 56.988 54.840 -0.045 0.000 0.748 590 L CB -0.663 41.379 42.059 -0.028 0.000 0.891 590 L HN 0.067 nan 8.230 nan 0.000 0.431 591 A N -0.384 122.386 122.820 -0.084 0.000 1.917 591 A HA -0.188 4.122 4.320 -0.018 0.000 0.219 591 A C 2.466 179.871 177.584 -0.298 0.000 1.182 591 A CA 2.198 54.141 52.037 -0.156 0.000 0.633 591 A CB -1.290 17.648 19.000 -0.105 0.000 0.819 591 A HN 0.633 nan 8.150 nan 0.000 0.448 592 A N -0.366 122.328 122.820 -0.210 0.000 1.877 592 A HA -0.156 4.154 4.320 -0.018 0.000 0.216 592 A C 1.957 179.437 177.584 -0.174 0.000 1.186 592 A CA 2.170 54.082 52.037 -0.209 0.000 0.620 592 A CB -0.588 18.345 19.000 -0.112 0.000 0.822 592 A HN 0.537 nan 8.150 nan 0.000 0.443 593 E N 0.007 120.139 120.200 -0.113 0.000 2.130 593 E HA -0.204 4.135 4.350 -0.018 0.000 0.196 593 E C 1.825 178.375 176.600 -0.085 0.000 0.998 593 E CA 1.830 58.184 56.400 -0.076 0.000 0.806 593 E CB -0.897 28.772 29.700 -0.053 0.000 0.738 593 E HN 0.602 nan 8.360 nan 0.000 0.459 594 C N -0.611 118.614 119.300 -0.124 0.000 2.436 594 C HA -0.150 4.299 4.460 -0.018 0.000 0.277 594 C C 2.890 177.801 174.990 -0.131 0.000 1.241 594 C CA 0.811 59.766 59.018 -0.105 0.000 1.721 594 C CB -1.192 26.495 27.740 -0.089 0.000 2.043 594 C HN 0.598 nan 8.230 nan 0.000 0.472 595 C N 0.636 119.736 119.300 -0.334 0.000 2.413 595 C HA -0.119 4.331 4.460 -0.018 0.000 0.277 595 C C 2.827 177.785 174.990 -0.052 0.000 1.265 595 C CA 0.898 59.726 59.018 -0.317 0.000 1.752 595 C CB -1.464 25.951 27.740 -0.542 0.000 1.998 595 C HN 0.592 nan 8.230 nan 0.000 0.489 596 R N 0.690 121.163 120.500 -0.044 0.000 2.073 596 R HA -0.096 4.234 4.340 -0.018 0.000 0.229 596 R C 2.087 178.439 176.300 0.087 0.000 1.120 596 R CA 1.143 57.263 56.100 0.033 0.000 0.967 596 R CB -0.345 29.968 30.300 0.021 0.000 0.862 596 R HN 0.648 nan 8.270 nan 0.000 0.436 597 E N 0.889 121.117 120.200 0.048 0.000 2.058 597 E HA -0.188 4.151 4.350 -0.018 0.000 0.194 597 E C 2.043 178.721 176.600 0.131 0.000 0.997 597 E CA 1.211 57.645 56.400 0.056 0.000 0.801 597 E CB -0.116 29.585 29.700 0.002 0.000 0.746 597 E HN 0.281 nan 8.360 nan 0.000 0.450 598 I N 0.617 121.268 120.570 0.134 0.000 2.069 598 I HA -0.311 3.848 4.170 -0.018 0.000 0.237 598 I C 2.533 178.792 176.117 0.237 0.000 1.053 598 I CA 0.817 62.238 61.300 0.202 0.000 1.311 598 I CB -0.393 37.761 38.000 0.257 0.000 1.030 598 I HN 0.173 nan 8.210 nan 0.000 0.398 599 L N 0.621 121.967 121.223 0.204 0.000 2.010 599 L HA -0.340 3.989 4.340 -0.018 0.000 0.219 599 L C 2.724 179.695 176.870 0.169 0.000 1.077 599 L CA 2.172 57.117 54.840 0.175 0.000 0.773 599 L CB -1.119 41.021 42.059 0.134 0.000 0.892 599 L HN 0.344 nan 8.230 nan 0.000 0.436 600 H N -1.090 118.028 119.070 0.081 0.000 2.265 600 H HA -0.262 4.283 4.556 -0.018 0.000 0.295 600 H C 2.311 177.684 175.328 0.074 0.000 1.084 600 H CA 2.399 58.484 56.048 0.063 0.000 1.261 600 H CB -0.526 29.270 29.762 0.057 0.000 1.360 600 H HN 0.642 nan 8.280 nan 0.000 0.487 601 H N 0.495 119.737 119.070 0.288 0.000 2.267 601 H HA -0.106 4.440 4.556 -0.017 0.000 0.297 601 H C 2.515 177.904 175.328 0.100 0.000 1.080 601 H CA 2.132 58.287 56.048 0.179 0.000 1.278 601 H CB -0.288 29.530 29.762 0.093 0.000 1.365 601 H HN 0.219 nan 8.280 nan 0.000 0.489 602 V N 2.038 122.033 119.914 0.135 0.000 2.250 602 V HA -0.333 3.776 4.120 -0.018 0.000 0.250 602 V C 2.481 178.543 176.094 -0.053 0.000 1.060 602 V CA 2.212 64.532 62.300 0.034 0.000 1.030 602 V CB -0.738 31.156 31.823 0.119 0.000 0.643 602 V HN 0.473 nan 8.190 nan 0.000 0.445 603 N N -0.381 118.306 118.700 -0.021 0.000 2.137 603 N HA -0.226 4.503 4.740 -0.018 0.000 0.190 603 N C 1.828 177.279 175.510 -0.098 0.000 1.017 603 N CA 1.819 54.834 53.050 -0.059 0.000 0.859 603 N CB -0.388 38.053 38.487 -0.077 0.000 1.002 603 N HN 0.621 nan 8.380 nan 0.000 0.428 604 Q N 0.636 120.364 119.800 -0.120 0.000 1.990 604 Q HA 0.095 4.424 4.340 -0.018 0.000 0.200 604 Q C 1.870 177.770 176.000 -0.167 0.000 0.980 604 Q CA 2.019 57.744 55.803 -0.129 0.000 0.832 604 Q CB -0.798 27.888 28.738 -0.087 0.000 0.897 604 Q HN 0.304 nan 8.270 nan 0.000 0.427 605 A N -0.301 122.349 122.820 -0.283 0.000 2.093 605 A HA -0.174 4.135 4.320 -0.018 0.000 0.222 605 A C 2.237 179.737 177.584 -0.141 0.000 1.162 605 A CA 1.695 53.588 52.037 -0.240 0.000 0.655 605 A CB -0.843 17.970 19.000 -0.312 0.000 0.805 605 A HN 0.299 nan 8.150 nan 0.000 0.461 606 V N -0.395 119.449 119.914 -0.117 0.000 2.239 606 V HA -0.208 3.902 4.120 -0.018 0.000 0.242 606 V C 2.611 178.656 176.094 -0.081 0.000 1.038 606 V CA 2.147 64.396 62.300 -0.085 0.000 1.002 606 V CB -0.650 31.136 31.823 -0.061 0.000 0.641 606 V HN 0.697 nan 8.190 nan 0.000 0.449 607 R N -0.133 120.319 120.500 -0.079 0.000 2.127 607 R HA -0.198 4.132 4.340 -0.018 0.000 0.238 607 R C 1.968 178.226 176.300 -0.071 0.000 1.134 607 R CA 1.912 57.970 56.100 -0.070 0.000 0.975 607 R CB -0.378 29.883 30.300 -0.065 0.000 0.865 607 R HN 0.536 nan 8.270 nan 0.000 0.447 608 D N 0.363 120.716 120.400 -0.079 0.000 2.123 608 D HA -0.217 4.413 4.640 -0.018 0.000 0.196 608 D C 1.703 177.957 176.300 -0.076 0.000 0.992 608 D CA 1.482 55.438 54.000 -0.074 0.000 0.833 608 D CB -0.116 40.635 40.800 -0.080 0.000 0.954 608 D HN 0.233 nan 8.370 nan 0.000 0.455 609 M N 0.739 120.288 119.600 -0.085 0.000 2.160 609 M HA -0.053 4.416 4.480 -0.018 0.000 0.264 609 M C 1.798 178.053 176.300 -0.075 0.000 1.073 609 M CA 1.482 56.729 55.300 -0.088 0.000 1.142 609 M CB -0.115 32.422 32.600 -0.106 0.000 1.358 609 M HN -0.135 nan 8.290 nan 0.000 0.422 610 E N 0.113 120.272 120.200 -0.068 0.000 2.097 610 E HA -0.235 4.104 4.350 -0.018 0.000 0.196 610 E C 1.661 178.214 176.600 -0.077 0.000 1.000 610 E CA 1.548 57.912 56.400 -0.060 0.000 0.804 610 E CB -0.221 29.446 29.700 -0.055 0.000 0.740 610 E HN 0.542 nan 8.360 nan 0.000 0.454 611 D N 0.478 120.831 120.400 -0.079 0.000 2.088 611 D HA -0.172 4.457 4.640 -0.018 0.000 0.191 611 D C 1.958 178.194 176.300 -0.106 0.000 0.992 611 D CA 0.696 54.641 54.000 -0.091 0.000 0.831 611 D CB -0.536 40.221 40.800 -0.070 0.000 0.973 611 D HN 0.035 nan 8.370 nan 0.000 0.447 612 L N 1.028 122.200 121.223 -0.085 0.000 1.997 612 L HA -0.212 4.117 4.340 -0.018 0.000 0.216 612 L C 2.277 179.093 176.870 -0.089 0.000 1.074 612 L CA 1.653 56.445 54.840 -0.080 0.000 0.763 612 L CB -0.930 41.087 42.059 -0.070 0.000 0.890 612 L HN 0.095 nan 8.230 nan 0.000 0.434 613 L N -0.993 120.183 121.223 -0.079 0.000 2.042 613 L HA -0.227 4.103 4.340 -0.018 0.000 0.210 613 L C 2.793 179.597 176.870 -0.110 0.000 1.076 613 L CA 1.720 56.528 54.840 -0.054 0.000 0.749 613 L CB -0.690 41.376 42.059 0.012 0.000 0.893 613 L HN 0.349 nan 8.230 nan 0.000 0.432 614 R N 0.724 121.113 120.500 -0.184 0.000 2.073 614 R HA -0.138 4.191 4.340 -0.018 0.000 0.234 614 R C 2.363 178.345 176.300 -0.531 0.000 1.134 614 R CA 1.375 57.250 56.100 -0.375 0.000 0.952 614 R CB -0.191 29.870 30.300 -0.399 0.000 0.850 614 R HN 0.293 nan 8.270 nan 0.000 0.433 615 L N 0.733 121.753 121.223 -0.339 0.000 2.093 615 L HA -0.140 4.189 4.340 -0.018 0.000 0.208 615 L C 2.542 179.357 176.870 -0.091 0.000 1.085 615 L CA 1.163 55.874 54.840 -0.216 0.000 0.755 615 L CB -0.435 41.561 42.059 -0.106 0.000 0.904 615 L HN 0.135 nan 8.230 nan 0.000 0.435 616 K N 0.629 120.981 120.400 -0.079 0.000 2.103 616 K HA -0.239 4.071 4.320 -0.018 0.000 0.207 616 K C 1.640 178.240 176.600 -0.001 0.000 1.048 616 K CA 1.738 58.008 56.287 -0.028 0.000 0.930 616 K CB -0.338 32.144 32.500 -0.029 0.000 0.716 616 K HN 0.215 nan 8.250 nan 0.000 0.444 617 D N -0.702 119.677 120.400 -0.035 0.000 2.081 617 D HA -0.207 4.422 4.640 -0.018 0.000 0.194 617 D C 1.698 178.104 176.300 0.176 0.000 0.986 617 D CA 1.466 55.488 54.000 0.037 0.000 0.837 617 D CB -0.375 40.417 40.800 -0.013 0.000 0.985 617 D HN 0.204 nan 8.370 nan 0.000 0.448 618 Y N 0.443 120.736 120.300 -0.012 0.000 2.139 618 Y HA -0.176 4.363 4.550 -0.017 0.000 0.282 618 Y C 2.583 178.477 175.900 -0.009 0.000 1.179 618 Y CA 1.259 59.351 58.100 -0.014 0.000 1.161 618 Y CB -1.438 37.017 38.460 -0.009 0.000 0.970 618 Y HN 0.204 nan 8.280 nan 0.000 0.511 619 Q N 0.478 120.378 119.800 0.166 0.000 2.234 619 Q HA -0.152 4.178 4.340 -0.018 0.000 0.206 619 Q C 2.156 178.195 176.000 0.065 0.000 0.980 619 Q CA 1.363 57.218 55.803 0.088 0.000 0.869 619 Q CB -0.184 28.587 28.738 0.055 0.000 0.912 619 Q HN 0.333 nan 8.270 nan 0.000 0.436 620 R N -0.817 119.725 120.500 0.069 0.000 2.148 620 R HA 0.009 4.338 4.340 -0.018 0.000 0.227 620 R C 1.298 177.624 176.300 0.043 0.000 1.103 620 R CA 1.253 57.383 56.100 0.050 0.000 0.983 620 R CB 0.146 30.475 30.300 0.048 0.000 0.874 620 R HN 0.150 nan 8.270 nan 0.000 0.451 621 R N -0.390 120.139 120.500 0.048 0.000 2.472 621 R HA 0.151 4.480 4.340 -0.018 0.000 0.279 621 R C -0.505 175.800 176.300 0.008 0.000 0.953 621 R CA -0.382 55.732 56.100 0.023 0.000 1.088 621 R CB 0.451 30.758 30.300 0.011 0.000 1.197 621 R HN -0.070 nan 8.270 nan 0.000 0.536 622 L N 2.191 123.426 121.223 0.020 0.000 2.513 622 L HA -0.016 4.313 4.340 -0.018 0.000 0.272 622 L C 0.190 177.074 176.870 0.023 0.000 1.187 622 L CA 0.651 55.500 54.840 0.014 0.000 0.895 622 L CB 0.328 42.402 42.059 0.025 0.000 1.147 622 L HN -0.022 nan 8.230 nan 0.000 0.483 623 D N 3.726 124.139 120.400 0.022 0.000 2.468 623 D HA 0.109 4.738 4.640 -0.018 0.000 0.218 623 D C 1.010 177.357 176.300 0.079 0.000 1.155 623 D CA -0.431 53.600 54.000 0.051 0.000 0.924 623 D CB 0.642 41.473 40.800 0.051 0.000 1.029 623 D HN 0.402 nan 8.370 nan 0.000 0.515 624 L N 2.458 123.727 121.223 0.077 0.000 2.083 624 L HA -0.125 4.204 4.340 -0.018 0.000 0.209 624 L C 2.264 179.209 176.870 0.126 0.000 1.083 624 L CA 1.702 56.595 54.840 0.088 0.000 0.752 624 L CB -1.902 40.197 42.059 0.067 0.000 0.899 624 L HN 0.318 nan 8.230 nan 0.000 0.433 625 S N -0.007 115.771 115.700 0.130 0.000 2.414 625 S HA -0.410 4.050 4.470 -0.018 0.000 0.241 625 S C 1.879 176.505 174.600 0.043 0.000 1.079 625 S CA 2.114 60.360 58.200 0.077 0.000 1.087 625 S CB -1.379 61.841 63.200 0.034 0.000 0.927 625 S HN 0.713 nan 8.310 nan 0.000 0.456 626 H N 1.322 120.413 119.070 0.034 0.000 2.423 626 H HA 0.184 4.729 4.556 -0.018 0.000 0.297 626 H C 1.919 177.272 175.328 0.041 0.000 1.075 626 H CA 1.391 57.461 56.048 0.037 0.000 1.342 626 H CB -0.440 29.348 29.762 0.044 0.000 1.395 626 H HN 0.286 nan 8.280 nan 0.000 0.530 627 L N 0.233 121.550 121.223 0.156 0.000 2.093 627 L HA -0.093 4.237 4.340 -0.018 0.000 0.208 627 L C 2.215 179.121 176.870 0.059 0.000 1.085 627 L CA 1.422 56.327 54.840 0.109 0.000 0.755 627 L CB -0.562 41.578 42.059 0.136 0.000 0.904 627 L HN 0.200 nan 8.230 nan 0.000 0.435 628 R N 0.233 120.762 120.500 0.049 0.000 2.193 628 R HA -0.156 4.173 4.340 -0.018 0.000 0.229 628 R C 1.897 178.195 176.300 -0.002 0.000 1.110 628 R CA 1.264 57.376 56.100 0.021 0.000 0.988 628 R CB -0.254 30.056 30.300 0.017 0.000 0.871 628 R HN 0.707 nan 8.270 nan 0.000 0.458 629 Q N -0.824 118.967 119.800 -0.014 0.000 2.431 629 Q HA 0.127 4.456 4.340 -0.018 0.000 0.244 629 Q C 0.701 176.689 176.000 -0.020 0.000 0.880 629 Q CA -0.054 55.726 55.803 -0.037 0.000 0.954 629 Q CB 0.082 28.765 28.738 -0.093 0.000 1.105 629 Q HN -0.041 nan 8.270 nan 0.000 0.558 630 S N 0.703 116.405 115.700 0.003 0.000 2.560 630 S HA 0.064 4.524 4.470 -0.018 0.000 0.284 630 S C 0.408 175.009 174.600 0.002 0.000 1.327 630 S CA 0.052 58.260 58.200 0.013 0.000 1.055 630 S CB 1.203 64.427 63.200 0.039 0.000 0.868 630 S HN 0.376 nan 8.310 nan 0.000 0.506 631 S N 2.206 117.905 115.700 -0.002 0.000 2.582 631 S HA 0.156 4.616 4.470 -0.018 0.000 0.234 631 S C -0.277 174.316 174.600 -0.012 0.000 0.961 631 S CA -0.488 57.707 58.200 -0.009 0.000 0.953 631 S CB -0.546 62.649 63.200 -0.009 0.000 0.800 631 S HN 0.906 nan 8.310 nan 0.000 0.471 632 D N 1.519 121.914 120.400 -0.009 0.000 2.350 632 D HA 0.174 4.803 4.640 -0.018 0.000 0.249 632 D C -1.468 174.812 176.300 -0.033 0.000 1.119 632 D CA -1.876 52.116 54.000 -0.014 0.000 0.886 632 D CB 0.558 41.356 40.800 -0.004 0.000 1.195 632 D HN 0.046 nan 8.370 nan 0.000 0.437 633 P HA -0.157 nan 4.420 nan 0.000 0.227 633 P C 0.807 178.060 177.300 -0.078 0.000 1.145 633 P CA 1.145 64.216 63.100 -0.047 0.000 0.769 633 P CB 0.102 31.782 31.700 -0.034 0.000 0.769 634 M N -2.174 117.372 119.600 -0.090 0.000 2.653 634 M HA 0.124 4.593 4.480 -0.018 0.000 0.259 634 M C 1.958 178.106 176.300 -0.255 0.000 1.244 634 M CA 0.537 55.748 55.300 -0.148 0.000 1.163 634 M CB 0.039 32.580 32.600 -0.098 0.000 1.309 634 M HN -0.147 nan 8.290 nan 0.000 0.509 635 L N 0.014 121.139 121.223 -0.164 0.000 2.270 635 L HA -0.001 4.328 4.340 -0.018 0.000 0.210 635 L C 2.233 179.003 176.870 -0.167 0.000 1.104 635 L CA 0.703 55.449 54.840 -0.157 0.000 0.804 635 L CB -0.410 41.650 42.059 0.002 0.000 0.937 635 L HN 0.322 nan 8.230 nan 0.000 0.450 636 S N -1.009 114.614 115.700 -0.128 0.000 2.584 636 S HA -0.147 4.312 4.470 -0.018 0.000 0.240 636 S C 1.501 176.019 174.600 -0.136 0.000 0.975 636 S CA 0.694 58.840 58.200 -0.090 0.000 0.949 636 S CB -0.178 62.986 63.200 -0.060 0.000 0.761 636 S HN 0.289 nan 8.310 nan 0.000 0.536 637 E N 0.708 120.725 120.200 -0.304 0.000 2.442 637 E HA 0.181 4.521 4.350 -0.018 0.000 0.195 637 E C -0.446 175.981 176.600 -0.288 0.000 1.030 637 E CA 0.201 56.380 56.400 -0.369 0.000 0.869 637 E CB -0.059 29.317 29.700 -0.541 0.000 0.857 637 E HN 0.597 nan 8.360 nan 0.000 0.505 638 F N 0.138 120.091 119.950 0.004 0.000 2.798 638 F HA 0.403 4.920 4.527 -0.018 0.000 0.333 638 F C 1.276 177.083 175.800 0.012 0.000 1.324 638 F CA -0.986 57.018 58.000 0.006 0.000 1.183 638 F CB 0.013 39.014 39.000 0.002 0.000 1.132 638 F HN -0.148 nan 8.300 nan 0.000 0.521 639 K N 2.046 122.526 120.400 0.134 0.000 2.005 639 K HA -0.354 3.955 4.320 -0.018 0.000 0.229 639 K C 1.119 177.772 176.600 0.089 0.000 1.050 639 K CA 2.519 58.854 56.287 0.080 0.000 0.994 639 K CB -0.126 32.401 32.500 0.045 0.000 0.736 639 K HN 0.557 nan 8.250 nan 0.000 0.448 640 N N -0.907 117.842 118.700 0.082 0.000 2.818 640 N HA -0.210 4.519 4.740 -0.018 0.000 0.250 640 N C -0.744 174.822 175.510 0.094 0.000 1.108 640 N CA 1.060 54.155 53.050 0.075 0.000 0.745 640 N CB -2.293 36.227 38.487 0.054 0.000 1.104 640 N HN 0.228 nan 8.380 nan 0.000 0.557 641 L N 0.418 121.710 121.223 0.114 0.000 2.453 641 L HA 0.496 4.825 4.340 -0.018 0.000 0.272 641 L C -0.069 176.826 176.870 0.041 0.000 1.182 641 L CA 0.330 55.224 54.840 0.091 0.000 0.858 641 L CB 0.610 42.697 42.059 0.046 0.000 1.120 641 L HN 0.287 nan 8.230 nan 0.000 0.474 642 D N 4.548 124.964 120.400 0.026 0.000 2.629 642 D HA 0.249 4.878 4.640 -0.018 0.000 0.250 642 D C 0.312 176.611 176.300 -0.002 0.000 1.126 642 D CA -0.317 53.693 54.000 0.016 0.000 0.852 642 D CB 1.360 42.174 40.800 0.024 0.000 1.335 642 D HN 0.662 nan 8.370 nan 0.000 0.518 643 I N 0.860 121.430 120.570 -0.000 0.000 4.082 643 I HA 0.128 4.288 4.170 -0.018 0.000 0.337 643 I C 1.448 177.563 176.117 -0.003 0.000 1.352 643 I CA -0.198 61.098 61.300 -0.006 0.000 1.097 643 I CB 0.304 38.305 38.000 0.000 0.000 1.048 643 I HN 0.208 nan 8.210 nan 0.000 0.393 644 T N -0.426 114.127 114.554 -0.001 0.000 2.746 644 T HA -0.099 4.240 4.350 -0.018 0.000 0.267 644 T C 1.648 176.338 174.700 -0.018 0.000 1.039 644 T CA 1.280 63.373 62.100 -0.012 0.000 1.142 644 T CB -0.426 68.437 68.868 -0.008 0.000 0.866 644 T HN 0.407 nan 8.240 nan 0.000 0.444 645 K N 0.907 121.300 120.400 -0.010 0.000 2.444 645 K HA 0.200 4.509 4.320 -0.018 0.000 0.193 645 K C 0.773 177.367 176.600 -0.010 0.000 1.024 645 K CA 0.058 56.339 56.287 -0.011 0.000 1.077 645 K CB 0.243 32.740 32.500 -0.004 0.000 0.833 645 K HN 0.436 nan 8.250 nan 0.000 0.517 646 K N 0.881 121.274 120.400 -0.011 0.000 2.318 646 K HA 0.187 4.496 4.320 -0.018 0.000 0.243 646 K C -0.049 176.543 176.600 -0.013 0.000 1.047 646 K CA -0.385 55.896 56.287 -0.009 0.000 0.937 646 K CB 0.479 32.972 32.500 -0.011 0.000 1.225 646 K HN -0.296 nan 8.250 nan 0.000 0.506 647 K N 1.651 122.046 120.400 -0.008 0.000 2.323 647 K HA 0.274 4.583 4.320 -0.018 0.000 0.259 647 K C -1.055 175.543 176.600 -0.002 0.000 0.947 647 K CA -0.788 55.493 56.287 -0.010 0.000 0.819 647 K CB 1.354 33.850 32.500 -0.007 0.000 1.109 647 K HN 0.302 nan 8.250 nan 0.000 0.429 648 L N 4.745 125.963 121.223 -0.008 0.000 2.270 648 L HA 0.140 4.469 4.340 -0.018 0.000 0.286 648 L C 0.787 177.665 176.870 0.014 0.000 1.059 648 L CA 0.090 54.935 54.840 0.008 0.000 0.839 648 L CB 0.755 42.810 42.059 -0.006 0.000 1.221 648 L HN 0.472 nan 8.230 nan 0.000 0.431 649 V N 4.521 124.455 119.914 0.034 0.000 2.307 649 V HA -0.088 4.021 4.120 -0.018 0.000 0.245 649 V C 0.888 177.030 176.094 0.081 0.000 1.045 649 V CA 1.404 63.727 62.300 0.038 0.000 1.024 649 V CB -0.615 31.229 31.823 0.036 0.000 0.651 649 V HN 0.852 nan 8.190 nan 0.000 0.449 650 H N -0.839 118.200 119.070 -0.051 0.000 3.068 650 H HA 0.447 4.993 4.556 -0.018 0.000 0.342 650 H C -1.444 173.861 175.328 -0.038 0.000 1.284 650 H CA -0.452 55.519 56.048 -0.129 0.000 1.181 650 H CB 2.144 31.733 29.762 -0.289 0.000 1.898 650 H HN 0.503 nan 8.280 nan 0.000 0.540 651 E N 2.228 122.159 120.200 -0.448 0.000 2.392 651 E HA 0.661 5.001 4.350 -0.018 0.000 0.279 651 E C -1.278 175.184 176.600 -0.230 0.000 0.964 651 E CA -1.121 55.206 56.400 -0.122 0.000 0.777 651 E CB 3.097 32.885 29.700 0.146 0.000 1.249 651 E HN 0.789 nan 8.360 nan 0.000 0.449 652 G N 1.336 110.097 108.800 -0.066 0.000 2.404 652 G HA2 0.354 4.303 3.960 -0.018 0.000 0.298 652 G HA3 0.354 4.303 3.960 -0.018 0.000 0.298 652 G C -3.157 171.739 174.900 -0.007 0.000 1.577 652 G CA -0.887 44.262 45.100 0.082 0.000 0.847 652 G HN 0.402 nan 8.290 nan 0.000 0.598 653 P HA 0.455 nan 4.420 nan 0.000 0.269 653 P C -0.261 177.094 177.300 0.092 0.000 1.217 653 P CA 0.053 63.225 63.100 0.120 0.000 0.783 653 P CB 1.209 33.012 31.700 0.172 0.000 0.898 654 L N -0.547 120.686 121.223 0.017 0.000 2.892 654 L HA 0.363 4.692 4.340 -0.018 0.000 0.269 654 L C -0.547 176.324 176.870 0.002 0.000 1.058 654 L CA -0.656 54.163 54.840 -0.034 0.000 0.923 654 L CB 2.236 44.161 42.059 -0.224 0.000 1.518 654 L HN 0.198 nan 8.230 nan 0.000 0.402 655 T N 0.074 114.628 114.554 -0.001 0.000 2.815 655 T HA 0.234 4.573 4.350 -0.018 0.000 0.289 655 T C -1.320 173.446 174.700 0.109 0.000 1.000 655 T CA -0.148 61.982 62.100 0.051 0.000 0.958 655 T CB 0.971 69.857 68.868 0.031 0.000 0.944 655 T HN 0.352 nan 8.240 nan 0.000 0.442 656 W N 5.138 126.387 121.300 -0.084 0.000 2.433 656 W HA 0.362 5.012 4.660 -0.017 0.000 0.331 656 W C 0.002 176.484 176.519 -0.063 0.000 1.110 656 W CA -1.804 55.496 57.345 -0.076 0.000 1.450 656 W CB -0.061 29.373 29.460 -0.043 0.000 1.348 656 W HN 0.512 nan 8.180 nan 0.000 0.415 657 R N 5.095 125.574 120.500 -0.035 0.000 3.235 657 R HA 0.079 4.408 4.340 -0.018 0.000 0.232 657 R C 1.307 177.400 176.300 -0.345 0.000 1.475 657 R CA -0.248 55.749 56.100 -0.171 0.000 1.405 657 R CB 0.629 30.888 30.300 -0.068 0.000 1.266 657 R HN 0.500 nan 8.270 nan 0.000 0.650 658 V N 1.481 121.023 119.914 -0.619 0.000 2.295 658 V HA -0.175 3.935 4.120 -0.018 0.000 0.246 658 V C 1.064 176.921 176.094 -0.395 0.000 1.049 658 V CA 2.412 64.269 62.300 -0.739 0.000 1.024 658 V CB 0.174 31.395 31.823 -1.004 0.000 0.648 658 V HN 0.815 nan 8.190 nan 0.000 0.447 659 T N -3.904 110.481 114.554 -0.280 0.000 2.633 659 T HA 0.285 4.625 4.350 -0.018 0.000 0.262 659 T C 0.816 175.440 174.700 -0.127 0.000 0.920 659 T CA -0.035 61.958 62.100 -0.178 0.000 1.062 659 T CB 1.359 70.138 68.868 -0.148 0.000 1.390 659 T HN 0.081 nan 8.240 nan 0.000 0.549 660 K N -0.109 120.237 120.400 -0.091 0.000 2.228 660 K HA 0.014 4.324 4.320 -0.018 0.000 0.202 660 K C 0.476 177.037 176.600 -0.065 0.000 1.051 660 K CA 1.080 57.328 56.287 -0.065 0.000 0.960 660 K CB -0.016 32.455 32.500 -0.048 0.000 0.743 660 K HN 0.500 nan 8.250 nan 0.000 0.458 661 D N 0.079 120.435 120.400 -0.072 0.000 2.369 661 D HA 0.020 4.649 4.640 -0.018 0.000 0.211 661 D C -0.244 176.012 176.300 -0.074 0.000 1.077 661 D CA 0.324 54.286 54.000 -0.063 0.000 0.842 661 D CB 0.617 41.384 40.800 -0.055 0.000 0.947 661 D HN -0.001 nan 8.370 nan 0.000 0.509 662 K N 1.012 121.352 120.400 -0.101 0.000 2.463 662 K HA 0.653 4.963 4.320 -0.018 0.000 0.255 662 K C -1.577 174.939 176.600 -0.139 0.000 0.942 662 K CA -0.636 55.580 56.287 -0.118 0.000 0.814 662 K CB 2.031 34.443 32.500 -0.148 0.000 1.122 662 K HN -0.092 nan 8.250 nan 0.000 0.425 663 A N 3.545 126.304 122.820 -0.100 0.000 2.331 663 A HA 0.569 4.879 4.320 -0.018 0.000 0.320 663 A C -1.076 176.477 177.584 -0.052 0.000 1.138 663 A CA -0.677 51.311 52.037 -0.082 0.000 0.790 663 A CB 1.365 20.341 19.000 -0.040 0.000 1.206 663 A HN 0.411 nan 8.150 nan 0.000 0.470 664 V N 2.246 122.144 119.914 -0.028 0.000 2.398 664 V HA 0.346 4.455 4.120 -0.018 0.000 0.286 664 V C -0.146 176.037 176.094 0.148 0.000 1.026 664 V CA -0.580 61.762 62.300 0.070 0.000 0.868 664 V CB 1.458 33.366 31.823 0.142 0.000 0.982 664 V HN 0.902 nan 8.190 nan 0.000 0.443 665 E N 4.115 124.378 120.200 0.106 0.000 1.996 665 E HA 0.424 4.763 4.350 -0.018 0.000 0.280 665 E C -0.568 176.091 176.600 0.097 0.000 1.092 665 E CA -0.013 56.441 56.400 0.091 0.000 0.862 665 E CB 1.032 30.766 29.700 0.058 0.000 1.066 665 E HN 0.642 nan 8.360 nan 0.000 0.396 666 V N 2.099 122.070 119.914 0.095 0.000 2.914 666 V HA 0.561 4.671 4.120 -0.018 0.000 0.314 666 V C -0.792 175.326 176.094 0.039 0.000 1.084 666 V CA -0.852 61.483 62.300 0.059 0.000 0.963 666 V CB 2.080 33.913 31.823 0.017 0.000 1.025 666 V HN 0.697 nan 8.190 nan 0.000 0.432 667 H N 2.878 121.919 119.070 -0.048 0.000 2.511 667 H HA 0.694 5.239 4.556 -0.018 0.000 0.328 667 H C -1.587 173.713 175.328 -0.046 0.000 1.044 667 H CA -0.338 55.690 56.048 -0.033 0.000 1.212 667 H CB 1.942 31.671 29.762 -0.055 0.000 1.428 667 H HN 0.687 nan 8.280 nan 0.000 0.483 668 V N 7.296 126.927 119.914 -0.471 0.000 2.472 668 V HA 0.283 4.392 4.120 -0.018 0.000 0.290 668 V C 0.166 176.251 176.094 -0.015 0.000 1.037 668 V CA -0.672 61.504 62.300 -0.208 0.000 0.908 668 V CB 1.712 33.359 31.823 -0.293 0.000 0.985 668 V HN 0.591 nan 8.190 nan 0.000 0.454 669 L N 5.376 126.636 121.223 0.062 0.000 2.341 669 L HA 0.567 4.896 4.340 -0.018 0.000 0.278 669 L C -0.898 176.062 176.870 0.150 0.000 1.005 669 L CA -0.726 54.203 54.840 0.148 0.000 0.818 669 L CB 1.820 43.967 42.059 0.147 0.000 1.259 669 L HN 0.429 nan 8.230 nan 0.000 0.418 670 L N 4.447 125.791 121.223 0.201 0.000 2.298 670 L HA 0.590 4.919 4.340 -0.018 0.000 0.284 670 L C -0.977 175.956 176.870 0.105 0.000 1.013 670 L CA -0.114 54.834 54.840 0.180 0.000 0.824 670 L CB 1.138 43.356 42.059 0.266 0.000 1.221 670 L HN 0.354 nan 8.230 nan 0.000 0.418 671 L N 3.202 124.463 121.223 0.064 0.000 2.304 671 L HA 0.490 4.819 4.340 -0.018 0.000 0.268 671 L C 1.155 178.042 176.870 0.029 0.000 1.010 671 L CA -0.177 54.684 54.840 0.035 0.000 0.813 671 L CB 1.360 43.424 42.059 0.009 0.000 1.315 671 L HN 0.738 nan 8.230 nan 0.000 0.445 672 D N -0.236 120.175 120.400 0.018 0.000 2.218 672 D HA -0.274 4.355 4.640 -0.018 0.000 0.194 672 D C 0.635 176.949 176.300 0.022 0.000 1.007 672 D CA 2.242 56.252 54.000 0.016 0.000 0.879 672 D CB -0.239 40.567 40.800 0.010 0.000 0.918 672 D HN 0.707 nan 8.370 nan 0.000 0.449 673 D N -2.258 118.155 120.400 0.022 0.000 2.480 673 D HA 0.118 4.748 4.640 -0.018 0.000 0.276 673 D C -0.167 176.153 176.300 0.034 0.000 1.294 673 D CA -0.413 53.607 54.000 0.033 0.000 0.829 673 D CB -0.248 40.573 40.800 0.035 0.000 1.242 673 D HN 0.171 nan 8.370 nan 0.000 0.513 674 L N 0.752 121.978 121.223 0.004 0.000 2.354 674 L HA 0.618 4.948 4.340 -0.018 0.000 0.264 674 L C -1.323 175.536 176.870 -0.020 0.000 1.008 674 L CA -1.067 53.752 54.840 -0.036 0.000 0.819 674 L CB 2.261 44.232 42.059 -0.147 0.000 1.339 674 L HN 0.079 nan 8.230 nan 0.000 0.420 675 L N 2.744 123.945 121.223 -0.036 0.000 2.356 675 L HA 0.678 5.008 4.340 -0.018 0.000 0.277 675 L C -1.502 175.290 176.870 -0.130 0.000 0.996 675 L CA -0.080 54.738 54.840 -0.037 0.000 0.822 675 L CB 1.340 43.413 42.059 0.022 0.000 1.256 675 L HN 0.424 nan 8.230 nan 0.000 0.413 676 L N 5.884 127.038 121.223 -0.115 0.000 2.317 676 L HA 0.556 4.885 4.340 -0.018 0.000 0.281 676 L C -0.925 175.831 176.870 -0.190 0.000 1.024 676 L CA -0.666 54.079 54.840 -0.157 0.000 0.810 676 L CB 1.687 43.680 42.059 -0.110 0.000 1.240 676 L HN 0.511 nan 8.230 nan 0.000 0.427 677 L N 4.857 125.916 121.223 -0.273 0.000 2.324 677 L HA 0.512 4.841 4.340 -0.018 0.000 0.274 677 L C -0.663 176.064 176.870 -0.238 0.000 1.012 677 L CA -0.218 54.416 54.840 -0.344 0.000 0.859 677 L CB 1.063 42.720 42.059 -0.669 0.000 1.224 677 L HN 0.424 nan 8.230 nan 0.000 0.429 678 L N 2.874 124.017 121.223 -0.134 0.000 2.322 678 L HA 0.506 4.835 4.340 -0.018 0.000 0.279 678 L C -0.088 176.759 176.870 -0.039 0.000 1.036 678 L CA -0.408 54.383 54.840 -0.082 0.000 0.807 678 L CB 1.849 43.865 42.059 -0.071 0.000 1.226 678 L HN 0.580 nan 8.230 nan 0.000 0.433 679 Q N 1.611 121.391 119.800 -0.033 0.000 2.235 679 Q HA 0.409 4.739 4.340 -0.018 0.000 0.256 679 Q C -0.927 175.058 176.000 -0.025 0.000 0.951 679 Q CA -0.693 55.108 55.803 -0.003 0.000 0.890 679 Q CB 1.604 30.349 28.738 0.011 0.000 1.279 679 Q HN 0.434 nan 8.270 nan 0.000 0.444 680 R N 2.701 123.193 120.500 -0.012 0.000 2.346 680 R HA 0.231 4.561 4.340 -0.018 0.000 0.309 680 R C -0.853 175.436 176.300 -0.019 0.000 1.119 680 R CA -0.529 55.553 56.100 -0.030 0.000 1.112 680 R CB 0.842 31.125 30.300 -0.029 0.000 1.132 680 R HN 0.305 nan 8.270 nan 0.000 0.538 681 Q N 3.141 122.928 119.800 -0.022 0.000 2.398 681 Q HA 0.081 4.410 4.340 -0.018 0.000 0.251 681 Q C 0.011 176.002 176.000 -0.014 0.000 0.999 681 Q CA 0.095 55.890 55.803 -0.012 0.000 0.874 681 Q CB 0.978 29.712 28.738 -0.007 0.000 1.215 681 Q HN 0.682 nan 8.270 nan 0.000 0.470 682 D N 1.605 121.998 120.400 -0.012 0.000 3.740 682 D HA -0.332 4.298 4.640 -0.018 0.000 0.147 682 D C 0.624 176.911 176.300 -0.021 0.000 0.885 682 D CA 1.290 55.283 54.000 -0.012 0.000 1.051 682 D CB -0.334 40.463 40.800 -0.006 0.000 0.480 682 D HN 0.426 nan 8.370 nan 0.000 0.469 683 E N 0.255 120.445 120.200 -0.017 0.000 2.250 683 E HA 0.080 4.419 4.350 -0.018 0.000 0.192 683 E C 0.400 176.985 176.600 -0.026 0.000 0.986 683 E CA 0.508 56.895 56.400 -0.020 0.000 0.849 683 E CB 0.119 29.814 29.700 -0.008 0.000 0.797 683 E HN 0.282 nan 8.360 nan 0.000 0.482 684 R N 0.261 120.749 120.500 -0.020 0.000 2.679 684 R HA 0.294 4.624 4.340 -0.018 0.000 0.269 684 R C 0.058 176.332 176.300 -0.043 0.000 1.076 684 R CA -0.121 55.967 56.100 -0.020 0.000 1.160 684 R CB 0.350 30.647 30.300 -0.005 0.000 1.054 684 R HN 0.032 nan 8.270 nan 0.000 0.507 685 L N 2.633 123.826 121.223 -0.050 0.000 2.409 685 L HA 0.421 4.750 4.340 -0.018 0.000 0.272 685 L C -0.942 175.895 176.870 -0.055 0.000 0.980 685 L CA -1.022 53.773 54.840 -0.075 0.000 0.826 685 L CB 1.811 43.791 42.059 -0.132 0.000 1.268 685 L HN 0.223 nan 8.230 nan 0.000 0.407 686 L N 3.775 124.961 121.223 -0.061 0.000 2.341 686 L HA 0.667 4.996 4.340 -0.018 0.000 0.267 686 L C -1.306 175.512 176.870 -0.088 0.000 1.009 686 L CA -0.560 54.237 54.840 -0.073 0.000 0.819 686 L CB 2.051 44.049 42.059 -0.101 0.000 1.323 686 L HN 0.368 nan 8.230 nan 0.000 0.425 687 L N 3.926 125.094 121.223 -0.091 0.000 2.294 687 L HA 0.517 4.846 4.340 -0.018 0.000 0.283 687 L C -0.355 176.447 176.870 -0.114 0.000 1.015 687 L CA -0.262 54.533 54.840 -0.075 0.000 0.831 687 L CB 1.081 43.122 42.059 -0.030 0.000 1.217 687 L HN 0.633 nan 8.230 nan 0.000 0.420 688 K N 1.476 121.828 120.400 -0.081 0.000 2.123 688 K HA 0.745 5.054 4.320 -0.018 0.000 0.259 688 K C -0.103 176.566 176.600 0.115 0.000 0.960 688 K CA -0.562 55.690 56.287 -0.057 0.000 0.872 688 K CB 1.440 33.921 32.500 -0.031 0.000 1.079 688 K HN 0.375 nan 8.250 nan 0.000 0.440 705 R N 3.388 124.069 120.500 0.301 0.000 2.679 705 R HA 0.135 4.465 4.340 -0.018 0.000 0.268 705 R C -1.725 174.735 176.300 0.267 0.000 1.044 705 R CA -1.039 55.206 56.100 0.242 0.000 1.105 705 R CB 0.439 30.819 30.300 0.133 0.000 0.989 705 R HN 0.333 nan 8.270 nan 0.000 0.447 706 P HA 0.025 nan 4.420 nan 0.000 0.252 706 P C 0.342 177.546 177.300 -0.160 0.000 1.218 706 P CA 0.466 63.519 63.100 -0.079 0.000 0.807 706 P CB 0.619 32.291 31.700 -0.046 0.000 1.072 707 V N 0.569 120.433 119.914 -0.083 0.000 2.769 707 V HA 0.594 4.704 4.120 -0.018 0.000 0.312 707 V C -1.668 174.349 176.094 -0.128 0.000 1.061 707 V CA -1.248 60.971 62.300 -0.135 0.000 0.931 707 V CB 2.037 33.762 31.823 -0.164 0.000 1.010 707 V HN -0.205 nan 8.190 nan 0.000 0.433 708 L N 6.293 127.393 121.223 -0.205 0.000 2.580 708 L HA 0.579 4.908 4.340 -0.018 0.000 0.266 708 L C -0.504 176.305 176.870 -0.102 0.000 0.955 708 L CA -0.813 53.822 54.840 -0.341 0.000 0.886 708 L CB 2.066 43.683 42.059 -0.736 0.000 1.263 708 L HN 0.519 nan 8.230 nan 0.000 0.406 709 R N 3.408 123.911 120.500 0.004 0.000 2.446 709 R HA 0.138 4.467 4.340 -0.018 0.000 0.314 709 R C 0.938 177.382 176.300 0.240 0.000 1.003 709 R CA -0.011 56.167 56.100 0.130 0.000 1.018 709 R CB 0.536 30.923 30.300 0.145 0.000 0.945 709 R HN 0.715 nan 8.270 nan 0.000 0.419 710 L N 1.918 123.270 121.223 0.216 0.000 2.291 710 L HA -0.135 4.194 4.340 -0.018 0.000 0.214 710 L C 1.976 178.945 176.870 0.166 0.000 1.120 710 L CA 1.413 56.395 54.840 0.237 0.000 0.799 710 L CB -0.338 41.798 42.059 0.129 0.000 0.925 710 L HN 0.704 nan 8.230 nan 0.000 0.446 711 T N -3.951 110.686 114.554 0.140 0.000 3.093 711 T HA -0.127 4.213 4.350 -0.018 0.000 0.270 711 T C 1.329 176.081 174.700 0.087 0.000 1.170 711 T CA 1.109 63.265 62.100 0.094 0.000 1.072 711 T CB -0.330 68.588 68.868 0.084 0.000 0.863 711 T HN 0.448 nan 8.240 nan 0.000 0.562 712 S N -1.209 114.563 115.700 0.119 0.000 2.893 712 S HA 0.678 5.137 4.470 -0.018 0.000 0.258 712 S C 0.753 175.321 174.600 -0.052 0.000 1.034 712 S CA -0.187 58.059 58.200 0.078 0.000 1.167 712 S CB 0.020 63.309 63.200 0.149 0.000 1.137 712 S HN 0.719 nan 8.310 nan 0.000 0.650 713 A N 2.082 124.814 122.820 -0.147 0.000 2.429 713 A HA 0.715 5.025 4.320 -0.018 0.000 0.242 713 A C -0.054 177.367 177.584 -0.272 0.000 1.088 713 A CA -0.059 51.688 52.037 -0.483 0.000 0.784 713 A CB 0.138 18.922 19.000 -0.360 0.000 1.038 713 A HN 1.084 nan 8.150 nan 0.000 0.501 714 M N 0.929 120.358 119.600 -0.286 0.000 2.366 714 M HA 0.385 4.854 4.480 -0.018 0.000 0.287 714 M C -0.636 175.626 176.300 -0.063 0.000 1.083 714 M CA -0.132 55.094 55.300 -0.124 0.000 0.934 714 M CB 1.627 34.174 32.600 -0.087 0.000 1.852 714 M HN 0.976 nan 8.290 nan 0.000 0.502 715 T N 1.187 115.743 114.554 0.002 0.000 2.929 715 T HA 0.856 5.195 4.350 -0.018 0.000 0.284 715 T C -0.533 174.239 174.700 0.119 0.000 1.014 715 T CA -0.834 61.322 62.100 0.093 0.000 1.051 715 T CB 1.626 70.536 68.868 0.070 0.000 1.028 715 T HN 0.730 nan 8.240 nan 0.000 0.485 716 R N 0.825 121.452 120.500 0.212 0.000 2.771 716 R HA 0.467 4.796 4.340 -0.018 0.000 0.274 716 R C -0.529 175.871 176.300 0.166 0.000 0.987 716 R CA -0.794 55.419 56.100 0.188 0.000 0.908 716 R CB 2.098 32.545 30.300 0.245 0.000 1.213 716 R HN 0.927 nan 8.270 nan 0.000 0.468 717 E N 0.736 120.994 120.200 0.097 0.000 2.349 717 E HA 0.316 4.655 4.350 -0.018 0.000 0.262 717 E C -0.830 175.737 176.600 -0.054 0.000 1.088 717 E CA -0.494 55.939 56.400 0.055 0.000 0.899 717 E CB 1.180 30.920 29.700 0.067 0.000 1.044 717 E HN 0.152 nan 8.360 nan 0.000 0.420 718 V N 3.546 123.394 119.914 -0.111 0.000 2.378 718 V HA 0.225 4.335 4.120 -0.018 0.000 0.288 718 V C 0.835 176.862 176.094 -0.110 0.000 1.016 718 V CA -0.105 62.057 62.300 -0.230 0.000 0.840 718 V CB 0.975 32.536 31.823 -0.437 0.000 0.994 718 V HN 0.910 nan 8.190 nan 0.000 0.431 719 A N 3.806 126.583 122.820 -0.071 0.000 1.933 719 A HA -0.100 4.209 4.320 -0.018 0.000 0.218 719 A C 1.710 179.180 177.584 -0.191 0.000 1.175 719 A CA 2.110 54.111 52.037 -0.060 0.000 0.628 719 A CB -0.315 18.680 19.000 -0.008 0.000 0.814 719 A HN 0.933 nan 8.150 nan 0.000 0.444 720 T N -3.003 111.453 114.554 -0.163 0.000 3.240 720 T HA 0.440 4.779 4.350 -0.018 0.000 0.248 720 T C -0.485 174.101 174.700 -0.190 0.000 0.929 720 T CA 0.246 62.244 62.100 -0.171 0.000 0.939 720 T CB 0.072 68.886 68.868 -0.089 0.000 1.114 720 T HN 0.221 nan 8.240 nan 0.000 0.558 721 D N 0.383 120.620 120.400 -0.271 0.000 2.676 721 D HA -0.013 4.617 4.640 -0.018 0.000 0.170 721 D C -0.035 176.193 176.300 -0.120 0.000 1.202 721 D CA -0.353 53.541 54.000 -0.177 0.000 1.364 721 D CB -0.374 40.359 40.800 -0.112 0.000 1.411 721 D HN 0.202 nan 8.370 nan 0.000 0.664 722 H N 1.649 120.718 119.070 -0.002 0.000 2.566 722 H HA 0.124 4.669 4.556 -0.018 0.000 0.277 722 H C 0.940 176.289 175.328 0.036 0.000 1.046 722 H CA 0.654 56.710 56.048 0.013 0.000 1.172 722 H CB 0.491 30.262 29.762 0.014 0.000 1.319 722 H HN 0.364 nan 8.280 nan 0.000 0.621 723 K N -0.497 119.976 120.400 0.121 0.000 2.374 723 K HA 0.354 4.663 4.320 -0.018 0.000 0.202 723 K C 0.460 177.129 176.600 0.114 0.000 1.040 723 K CA -0.088 56.270 56.287 0.120 0.000 1.085 723 K CB 1.452 34.004 32.500 0.087 0.000 0.873 723 K HN 0.009 nan 8.250 nan 0.000 0.539 724 A N 1.570 124.425 122.820 0.058 0.000 2.337 724 A HA 0.705 5.014 4.320 -0.018 0.000 0.329 724 A C -0.533 177.071 177.584 0.033 0.000 1.146 724 A CA -0.719 51.298 52.037 -0.032 0.000 0.800 724 A CB 0.375 19.290 19.000 -0.143 0.000 1.220 724 A HN 0.215 nan 8.150 nan 0.000 0.472 725 F N -0.490 119.396 119.950 -0.106 0.000 2.654 725 F HA 0.873 5.389 4.527 -0.018 0.000 0.334 725 F C -1.451 174.303 175.800 -0.076 0.000 1.078 725 F CA -1.435 56.493 58.000 -0.120 0.000 0.986 725 F CB 0.979 39.971 39.000 -0.012 0.000 1.362 725 F HN 0.412 nan 8.300 nan 0.000 0.498 726 Y N 0.785 121.219 120.300 0.224 0.000 2.446 726 Y HA 0.704 5.243 4.550 -0.018 0.000 0.338 726 Y C -0.392 175.639 175.900 0.219 0.000 1.055 726 Y CA -1.920 56.260 58.100 0.132 0.000 1.101 726 Y CB 2.021 40.544 38.460 0.105 0.000 1.221 726 Y HN 0.514 nan 8.280 nan 0.000 0.460 727 V N 4.489 124.617 119.914 0.356 0.000 2.680 727 V HA 0.643 4.752 4.120 -0.018 0.000 0.309 727 V C -1.060 175.105 176.094 0.119 0.000 1.052 727 V CA -0.827 61.584 62.300 0.185 0.000 0.908 727 V CB 2.158 34.088 31.823 0.178 0.000 1.001 727 V HN 0.560 nan 8.190 nan 0.000 0.431 728 L N 3.535 124.652 121.223 -0.177 0.000 2.472 728 L HA 0.684 5.014 4.340 -0.018 0.000 0.260 728 L C -1.842 174.799 176.870 -0.383 0.000 0.963 728 L CA -0.090 54.714 54.840 -0.060 0.000 0.829 728 L CB 2.130 44.190 42.059 0.002 0.000 1.348 728 L HN 0.476 nan 8.230 nan 0.000 0.408 729 F N 2.957 122.968 119.950 0.101 0.000 2.307 729 F HA 0.427 4.943 4.527 -0.018 0.000 0.369 729 F C 1.032 176.868 175.800 0.060 0.000 1.076 729 F CA -0.375 57.669 58.000 0.073 0.000 1.149 729 F CB 1.188 40.232 39.000 0.074 0.000 1.410 729 F HN 0.663 nan 8.300 nan 0.000 0.481 735 A N 1.756 124.637 122.820 0.103 0.000 2.630 735 A HA 0.105 4.414 4.320 -0.018 0.000 0.231 735 A C 0.246 177.874 177.584 0.073 0.000 1.023 735 A CA 1.356 53.476 52.037 0.138 0.000 0.773 735 A CB 0.112 19.221 19.000 0.182 0.000 0.923 735 A HN 0.547 nan 8.150 nan 0.000 0.497 736 Q N -0.932 118.902 119.800 0.057 0.000 2.041 736 Q HA -0.079 4.250 4.340 -0.018 0.000 0.276 736 Q C -1.229 174.900 176.000 0.215 0.000 0.885 736 Q CA 0.905 56.781 55.803 0.121 0.000 0.498 736 Q CB -1.688 27.175 28.738 0.208 0.000 0.692 736 Q HN 0.752 nan 8.270 nan 0.000 0.323 737 I N 1.787 122.393 120.570 0.060 0.000 2.646 737 I HA 0.514 4.673 4.170 -0.018 0.000 0.299 737 I C -0.530 175.628 176.117 0.067 0.000 1.036 737 I CA -0.859 60.511 61.300 0.117 0.000 1.074 737 I CB 1.738 39.658 38.000 -0.133 0.000 1.258 737 I HN 0.344 nan 8.210 nan 0.000 0.430 738 Y N 3.351 123.769 120.300 0.196 0.000 2.363 738 Y HA 0.311 4.850 4.550 -0.018 0.000 0.325 738 Y C -0.123 175.929 175.900 0.253 0.000 0.984 738 Y CA -0.652 57.638 58.100 0.316 0.000 1.248 738 Y CB 1.384 40.041 38.460 0.329 0.000 1.116 738 Y HN 0.432 nan 8.280 nan 0.000 0.470 739 E N 5.236 125.648 120.200 0.352 0.000 2.105 739 E HA 0.397 4.737 4.350 -0.018 0.000 0.285 739 E C -1.368 175.281 176.600 0.082 0.000 1.055 739 E CA -0.221 56.350 56.400 0.286 0.000 0.843 739 E CB 0.563 30.456 29.700 0.321 0.000 1.067 739 E HN 0.654 nan 8.360 nan 0.000 0.398 740 L N 3.944 124.982 121.223 -0.309 0.000 2.342 740 L HA 0.527 4.856 4.340 -0.018 0.000 0.271 740 L C -0.802 175.719 176.870 -0.582 0.000 1.008 740 L CA -1.102 53.449 54.840 -0.482 0.000 0.818 740 L CB 2.142 43.731 42.059 -0.784 0.000 1.296 740 L HN 0.293 nan 8.230 nan 0.000 0.427 741 V N 2.071 121.829 119.914 -0.260 0.000 2.444 741 V HA 0.607 4.716 4.120 -0.018 0.000 0.294 741 V C 0.193 176.290 176.094 0.006 0.000 1.022 741 V CA -0.575 61.666 62.300 -0.097 0.000 0.850 741 V CB 1.612 33.409 31.823 -0.042 0.000 0.992 741 V HN 0.871 nan 8.190 nan 0.000 0.426 742 A N 3.270 126.168 122.820 0.131 0.000 2.271 742 A HA 0.530 4.839 4.320 -0.018 0.000 0.288 742 A C 0.950 178.623 177.584 0.148 0.000 1.094 742 A CA -0.168 51.989 52.037 0.200 0.000 0.828 742 A CB 0.808 20.014 19.000 0.344 0.000 1.091 742 A HN 0.793 nan 8.150 nan 0.000 0.493 743 Q N -0.109 119.781 119.800 0.150 0.000 2.123 743 Q HA -0.003 4.327 4.340 -0.018 0.000 0.199 743 Q C 0.880 176.940 176.000 0.100 0.000 0.966 743 Q CA 2.134 58.003 55.803 0.109 0.000 0.845 743 Q CB -0.036 28.764 28.738 0.103 0.000 0.907 743 Q HN 0.824 nan 8.270 nan 0.000 0.439 744 T N -1.769 112.854 114.554 0.116 0.000 2.908 744 T HA 0.366 4.706 4.350 -0.018 0.000 0.290 744 T C 0.877 175.644 174.700 0.111 0.000 1.034 744 T CA -0.425 61.733 62.100 0.097 0.000 1.010 744 T CB 1.256 70.170 68.868 0.076 0.000 1.068 744 T HN -0.096 nan 8.240 nan 0.000 0.481 745 V N 3.308 123.277 119.914 0.092 0.000 2.324 745 V HA -0.170 3.940 4.120 -0.018 0.000 0.250 745 V C 2.873 179.012 176.094 0.074 0.000 1.060 745 V CA 2.673 65.028 62.300 0.091 0.000 1.042 745 V CB -1.005 30.856 31.823 0.063 0.000 0.650 745 V HN 1.030 nan 8.190 nan 0.000 0.450 746 S N 1.364 117.096 115.700 0.053 0.000 2.382 746 S HA -0.274 4.186 4.470 -0.018 0.000 0.228 746 S C 1.862 176.484 174.600 0.038 0.000 1.027 746 S CA 1.672 59.889 58.200 0.030 0.000 0.991 746 S CB -0.575 62.635 63.200 0.017 0.000 0.823 746 S HN 0.888 nan 8.310 nan 0.000 0.469 747 E N 1.756 122.007 120.200 0.084 0.000 2.358 747 E HA -0.098 4.242 4.350 -0.018 0.000 0.195 747 E C 2.269 179.026 176.600 0.261 0.000 1.010 747 E CA 0.404 56.877 56.400 0.121 0.000 0.856 747 E CB -0.371 29.425 29.700 0.159 0.000 0.795 747 E HN 0.690 nan 8.360 nan 0.000 0.504 748 R N 1.751 122.397 120.500 0.243 0.000 2.092 748 R HA -0.110 4.219 4.340 -0.018 0.000 0.231 748 R C 1.827 178.146 176.300 0.032 0.000 1.119 748 R CA 1.396 57.649 56.100 0.255 0.000 0.970 748 R CB 0.010 30.476 30.300 0.276 0.000 0.864 748 R HN 0.051 nan 8.270 nan 0.000 0.440 749 K N 0.564 120.975 120.400 0.018 0.000 1.984 749 K HA -0.157 4.152 4.320 -0.018 0.000 0.209 749 K C 2.004 178.542 176.600 -0.104 0.000 1.046 749 K CA 1.679 57.936 56.287 -0.050 0.000 0.934 749 K CB -0.400 32.080 32.500 -0.033 0.000 0.717 749 K HN 0.136 nan 8.250 nan 0.000 0.438 750 N N 0.383 119.021 118.700 -0.103 0.000 2.069 750 N HA -0.231 4.498 4.740 -0.018 0.000 0.196 750 N C 1.424 176.754 175.510 -0.300 0.000 1.024 750 N CA 1.849 54.778 53.050 -0.202 0.000 0.869 750 N CB -0.276 38.080 38.487 -0.219 0.000 1.035 750 N HN 0.266 nan 8.380 nan 0.000 0.434 751 W N 0.539 121.650 121.300 -0.315 0.000 2.329 751 W HA -0.211 4.438 4.660 -0.017 0.000 0.324 751 W C 2.903 179.155 176.519 -0.445 0.000 1.222 751 W CA 1.466 58.574 57.345 -0.395 0.000 1.270 751 W CB -1.075 28.099 29.460 -0.477 0.000 1.167 751 W HN 0.139 nan 8.180 nan 0.000 0.467 752 C N 0.039 119.138 119.300 -0.335 0.000 2.385 752 C HA -0.256 4.193 4.460 -0.018 0.000 0.275 752 C C 2.894 177.794 174.990 -0.150 0.000 1.207 752 C CA 1.320 60.169 59.018 -0.283 0.000 1.760 752 C CB -1.847 25.725 27.740 -0.279 0.000 2.051 752 C HN 0.472 nan 8.230 nan 0.000 0.467 753 A N 0.497 123.226 122.820 -0.151 0.000 1.865 753 A HA -0.161 4.148 4.320 -0.018 0.000 0.217 753 A C 2.156 179.664 177.584 -0.127 0.000 1.191 753 A CA 1.872 53.835 52.037 -0.125 0.000 0.623 753 A CB -0.716 18.204 19.000 -0.133 0.000 0.826 753 A HN 0.617 nan 8.150 nan 0.000 0.444 754 L N -0.754 120.363 121.223 -0.177 0.000 1.976 754 L HA -0.211 4.118 4.340 -0.018 0.000 0.209 754 L C 2.578 179.397 176.870 -0.084 0.000 1.071 754 L CA 1.614 56.344 54.840 -0.184 0.000 0.746 754 L CB -0.594 41.247 42.059 -0.364 0.000 0.890 754 L HN 0.403 nan 8.230 nan 0.000 0.432 755 I N -0.228 120.325 120.570 -0.028 0.000 2.091 755 I HA -0.362 3.797 4.170 -0.018 0.000 0.239 755 I C 2.706 178.814 176.117 -0.016 0.000 1.061 755 I CA 2.180 63.491 61.300 0.018 0.000 1.317 755 I CB -0.822 37.211 38.000 0.055 0.000 1.031 755 I HN 0.445 nan 8.210 nan 0.000 0.401 756 T N -1.691 112.841 114.554 -0.037 0.000 2.803 756 T HA -0.194 4.146 4.350 -0.018 0.000 0.269 756 T C 1.609 176.289 174.700 -0.032 0.000 1.052 756 T CA 1.434 63.512 62.100 -0.037 0.000 1.136 756 T CB -0.506 68.338 68.868 -0.040 0.000 0.864 756 T HN 0.438 nan 8.240 nan 0.000 0.467 757 E N 1.050 121.226 120.200 -0.040 0.000 2.017 757 E HA -0.098 4.242 4.350 -0.018 0.000 0.193 757 E C 2.541 179.127 176.600 -0.022 0.000 0.997 757 E CA 1.758 58.136 56.400 -0.036 0.000 0.804 757 E CB -0.351 29.318 29.700 -0.052 0.000 0.757 757 E HN 0.589 nan 8.360 nan 0.000 0.448 758 T N 0.925 115.469 114.554 -0.018 0.000 2.915 758 T HA -0.068 4.271 4.350 -0.018 0.000 0.269 758 T C 1.947 176.652 174.700 0.008 0.000 1.071 758 T CA 0.921 63.020 62.100 -0.002 0.000 1.132 758 T CB -0.134 68.739 68.868 0.008 0.000 0.878 758 T HN 0.201 nan 8.240 nan 0.000 0.479 759 A N 1.809 124.632 122.820 0.005 0.000 1.873 759 A HA 0.176 4.486 4.320 -0.018 0.000 0.215 759 A C 2.688 180.275 177.584 0.005 0.000 1.186 759 A CA 1.654 53.696 52.037 0.008 0.000 0.616 759 A CB -1.436 17.557 19.000 -0.011 0.000 0.823 759 A HN 0.497 nan 8.150 nan 0.000 0.442 760 G N -0.866 107.931 108.800 -0.005 0.000 2.422 760 G HA2 -0.139 3.810 3.960 -0.018 0.000 0.218 760 G HA3 -0.139 3.810 3.960 -0.018 0.000 0.218 760 G C 1.698 176.598 174.900 0.001 0.000 1.146 760 G CA 1.215 46.313 45.100 -0.004 0.000 0.769 760 G HN 0.465 nan 8.290 nan 0.000 0.547 761 S N -0.030 115.670 115.700 0.000 0.000 2.465 761 S HA 0.063 4.522 4.470 -0.018 0.000 0.241 761 S C 0.938 175.543 174.600 0.010 0.000 1.000 761 S CA 0.233 58.435 58.200 0.003 0.000 0.964 761 S CB -0.200 63.001 63.200 0.002 0.000 0.763 761 S HN 0.241 nan 8.310 nan 0.000 0.512 762 L N 1.753 122.984 121.223 0.014 0.000 2.334 762 L HA 0.331 4.660 4.340 -0.018 0.000 0.277 762 L C 0.478 177.361 176.870 0.020 0.000 1.075 762 L CA -0.490 54.362 54.840 0.021 0.000 0.804 762 L CB 0.634 42.711 42.059 0.030 0.000 1.174 762 L HN -0.102 nan 8.230 nan 0.000 0.438 763 K N 1.503 121.916 120.400 0.021 0.000 2.087 763 K HA 0.547 4.856 4.320 -0.018 0.000 0.255 763 K C -0.701 175.913 176.600 0.024 0.000 0.988 763 K CA -0.512 55.787 56.287 0.020 0.000 0.915 763 K CB 2.605 35.116 32.500 0.017 0.000 1.043 763 K HN 0.305 nan 8.250 nan 0.000 0.457 764 V N 2.230 122.157 119.914 0.022 0.000 3.096 764 V HA 0.538 4.647 4.120 -0.018 0.000 0.319 764 V C -1.892 174.214 176.094 0.020 0.000 1.103 764 V CA -1.410 60.904 62.300 0.024 0.000 1.016 764 V CB 1.546 33.383 31.823 0.023 0.000 1.090 764 V HN 0.844 nan 8.190 nan 0.000 0.449 765 P HA 0.000 nan 4.420 nan 0.000 0.216 765 P CA 0.000 63.110 63.100 0.017 0.000 0.800 765 P CB 0.000 31.710 31.700 0.017 0.000 0.726