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 3cf0_1_B DATA FIRST_RESID 463 DATA SEQUENCE ALRETVVEVP QVTWEDIGGL EDVKRELQEL VQYPVEHPDK FLKFGMTPSK DATA SEQUENCE GVLFYGPPGC GKTLLAKAIA NECQANFISI KGPELLTMWF GESEANVREI DATA SEQUENCE FDKARQAAPC VLFFDELDSI AKARGGNIGD GGGAADRVIN QILTEMDGMS DATA SEQUENCE TKKNVFIIGA TNRPDIIDPA ILRPGRLDQL IYIPLPDEKS RVAILKANLR DATA SEQUENCE KSPVAKDVDL EFLAKMTNGF SGADLTEICQ RACKLAIRES IESEIXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXVPEIR RDHFEEAMRF ARRSVSDNDI RKYEMFAQTL DATA SEQUENCE Q 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 463 A HA 0.000 nan 4.320 nan 0.000 0.244 463 A C 0.000 177.608 177.584 0.040 0.000 1.274 463 A CA 0.000 52.057 52.037 0.033 0.000 0.836 463 A CB 0.000 19.018 19.000 0.030 0.000 0.831 464 L N 1.560 122.809 121.223 0.043 0.000 2.499 464 L HA 0.279 4.620 4.340 0.002 0.000 0.273 464 L C 1.084 177.978 176.870 0.040 0.000 1.195 464 L CA 0.257 55.126 54.840 0.049 0.000 0.882 464 L CB 0.261 42.351 42.059 0.052 0.000 1.133 464 L HN 0.534 nan 8.230 nan 0.000 0.483 465 R N 2.831 123.356 120.500 0.041 0.000 2.905 465 R HA -0.017 4.324 4.340 0.002 0.000 0.273 465 R C -0.350 175.965 176.300 0.025 0.000 1.033 465 R CA -0.438 55.681 56.100 0.033 0.000 1.182 465 R CB 0.457 30.779 30.300 0.035 0.000 1.097 465 R HN 0.694 nan 8.270 nan 0.000 0.504 466 E N 0.704 120.916 120.200 0.019 0.000 2.223 466 E HA 0.083 4.434 4.350 0.002 0.000 0.282 466 E C -1.120 175.483 176.600 0.005 0.000 1.046 466 E CA 0.084 56.492 56.400 0.013 0.000 0.857 466 E CB 1.123 30.830 29.700 0.012 0.000 1.055 466 E HN 0.432 nan 8.360 nan 0.000 0.409 467 T N 4.279 118.831 114.554 -0.002 0.000 2.751 467 T HA 0.189 4.540 4.350 0.002 0.000 0.290 467 T C -0.398 174.289 174.700 -0.023 0.000 0.919 467 T CA -0.275 61.811 62.100 -0.023 0.000 1.136 467 T CB 0.108 68.956 68.868 -0.033 0.000 0.875 467 T HN 0.191 nan 8.240 nan 0.000 0.532 468 V N 5.988 125.888 119.914 -0.023 0.000 2.347 468 V HA 0.259 4.380 4.120 0.002 0.000 0.280 468 V C 0.419 176.508 176.094 -0.010 0.000 1.021 468 V CA -0.733 61.563 62.300 -0.006 0.000 0.847 468 V CB 1.327 33.158 31.823 0.013 0.000 0.990 468 V HN 0.673 nan 8.190 nan 0.000 0.444 469 V N 5.648 125.557 119.914 -0.007 0.000 2.834 469 V HA 0.563 4.684 4.120 0.002 0.000 0.301 469 V C 0.158 176.275 176.094 0.038 0.000 1.066 469 V CA -0.294 62.008 62.300 0.004 0.000 1.052 469 V CB 1.268 33.089 31.823 -0.004 0.000 1.021 469 V HN 1.073 nan 8.190 nan 0.000 0.480 470 E N 1.376 121.621 120.200 0.074 0.000 2.416 470 E HA 0.595 4.946 4.350 0.002 0.000 0.280 470 E C -2.089 174.556 176.600 0.074 0.000 1.055 470 E CA -0.972 55.473 56.400 0.075 0.000 0.825 470 E CB 2.054 31.814 29.700 0.100 0.000 1.312 470 E HN 0.228 nan 8.360 nan 0.000 0.452 471 V N 1.047 120.974 119.914 0.022 0.000 2.394 471 V HA 0.353 4.474 4.120 0.002 0.000 0.282 471 V C -2.263 173.788 176.094 -0.071 0.000 1.031 471 V CA -1.904 60.389 62.300 -0.010 0.000 0.881 471 V CB 0.780 32.590 31.823 -0.023 0.000 0.982 471 V HN 0.586 nan 8.190 nan 0.000 0.451 472 P HA 0.054 nan 4.420 nan 0.000 0.265 472 P C 0.839 178.006 177.300 -0.220 0.000 1.222 472 P CA -0.062 62.866 63.100 -0.287 0.000 0.767 472 P CB 0.552 32.013 31.700 -0.398 0.000 0.801 473 Q N 3.188 122.868 119.800 -0.200 0.000 2.291 473 Q HA -0.052 4.289 4.340 0.002 0.000 0.205 473 Q C 0.355 176.253 176.000 -0.169 0.000 0.970 473 Q CA 1.146 56.858 55.803 -0.151 0.000 0.876 473 Q CB -0.374 28.293 28.738 -0.119 0.000 0.935 473 Q HN 0.343 nan 8.270 nan 0.000 0.455 474 V N 2.122 121.897 119.914 -0.231 0.000 2.532 474 V HA 0.522 4.643 4.120 0.002 0.000 0.295 474 V C -0.280 175.636 176.094 -0.296 0.000 1.041 474 V CA 0.225 62.387 62.300 -0.231 0.000 0.926 474 V CB 1.769 33.450 31.823 -0.237 0.000 0.992 474 V HN 0.579 nan 8.190 nan 0.000 0.457 475 T N 1.702 116.104 114.554 -0.253 0.000 2.910 475 T HA 0.389 4.740 4.350 0.002 0.000 0.287 475 T C 0.492 175.041 174.700 -0.251 0.000 1.050 475 T CA -0.371 61.531 62.100 -0.332 0.000 1.011 475 T CB 1.146 69.911 68.868 -0.172 0.000 1.195 475 T HN 0.669 nan 8.240 nan 0.000 0.540 476 W N 0.528 121.799 121.300 -0.049 0.000 2.313 476 W HA -0.042 4.619 4.660 0.001 0.000 0.293 476 W C 2.246 178.739 176.519 -0.042 0.000 1.216 476 W CA 1.029 58.347 57.345 -0.045 0.000 1.223 476 W CB -0.525 28.916 29.460 -0.032 0.000 1.138 476 W HN 0.820 nan 8.180 nan 0.000 0.535 477 E N 0.299 120.598 120.200 0.166 0.000 2.160 477 E HA -0.209 4.142 4.350 0.002 0.000 0.195 477 E C 0.948 177.576 176.600 0.047 0.000 0.991 477 E CA 1.634 58.088 56.400 0.090 0.000 0.810 477 E CB -0.386 29.346 29.700 0.053 0.000 0.742 477 E HN 0.451 nan 8.360 nan 0.000 0.466 478 D N 0.003 120.413 120.400 0.016 0.000 2.355 478 D HA 0.052 4.693 4.640 0.002 0.000 0.218 478 D C 0.081 176.380 176.300 -0.003 0.000 1.004 478 D CA 0.471 54.465 54.000 -0.010 0.000 0.880 478 D CB 0.291 41.061 40.800 -0.051 0.000 0.911 478 D HN 0.099 nan 8.370 nan 0.000 0.528 479 I N 1.264 121.852 120.570 0.030 0.000 2.330 479 I HA 0.286 4.457 4.170 0.002 0.000 0.289 479 I C 0.713 176.849 176.117 0.033 0.000 1.001 479 I CA -0.831 60.488 61.300 0.032 0.000 1.193 479 I CB 1.613 39.662 38.000 0.082 0.000 1.345 479 I HN -0.107 nan 8.210 nan 0.000 0.461 480 G N 4.249 113.053 108.800 0.006 0.000 2.355 480 G HA2 0.507 4.468 3.960 0.002 0.000 0.276 480 G HA3 0.507 4.468 3.960 0.002 0.000 0.276 480 G C 0.437 175.326 174.900 -0.017 0.000 1.198 480 G CA 0.469 45.567 45.100 -0.002 0.000 0.876 480 G HN 1.005 nan 8.290 nan 0.000 0.478 481 G N 1.123 109.911 108.800 -0.021 0.000 2.598 481 G HA2 0.008 3.969 3.960 0.002 0.000 0.244 481 G HA3 0.008 3.969 3.960 0.002 0.000 0.244 481 G C 0.520 175.391 174.900 -0.047 0.000 1.302 481 G CA -0.202 44.875 45.100 -0.038 0.000 0.903 481 G HN 1.834 nan 8.290 nan 0.000 0.575 482 L N -1.684 119.499 121.223 -0.067 0.000 3.717 482 L HA -0.191 4.150 4.340 0.002 0.000 0.411 482 L C 1.814 178.635 176.870 -0.083 0.000 1.233 482 L CA 1.098 55.889 54.840 -0.081 0.000 0.917 482 L CB -1.219 40.788 42.059 -0.088 0.000 1.902 482 L HN 0.703 nan 8.230 nan 0.000 0.894 483 E N 0.949 121.099 120.200 -0.083 0.000 2.051 483 E HA -0.186 4.164 4.350 0.002 0.000 0.192 483 E C 1.723 178.251 176.600 -0.120 0.000 0.991 483 E CA 1.751 58.086 56.400 -0.110 0.000 0.799 483 E CB -0.182 29.464 29.700 -0.090 0.000 0.748 483 E HN 0.794 nan 8.360 nan 0.000 0.449 484 D N 0.981 121.331 120.400 -0.084 0.000 2.133 484 D HA -0.172 4.469 4.640 0.002 0.000 0.192 484 D C 2.058 178.319 176.300 -0.065 0.000 1.001 484 D CA 2.257 56.217 54.000 -0.067 0.000 0.844 484 D CB -0.812 39.963 40.800 -0.042 0.000 0.944 484 D HN 0.305 nan 8.370 nan 0.000 0.447 485 V N -1.109 118.770 119.914 -0.058 0.000 2.591 485 V HA -0.097 4.024 4.120 0.002 0.000 0.249 485 V C 2.372 178.442 176.094 -0.039 0.000 1.053 485 V CA 1.102 63.391 62.300 -0.019 0.000 1.068 485 V CB -0.798 31.019 31.823 -0.009 0.000 0.689 485 V HN -0.058 nan 8.190 nan 0.000 0.462 486 K N 0.664 120.981 120.400 -0.138 0.000 2.032 486 K HA -0.212 4.109 4.320 0.002 0.000 0.209 486 K C 2.472 178.828 176.600 -0.405 0.000 1.048 486 K CA 2.263 58.324 56.287 -0.377 0.000 0.927 486 K CB -0.338 31.788 32.500 -0.623 0.000 0.712 486 K HN 0.520 nan 8.250 nan 0.000 0.441 487 R N 1.205 121.534 120.500 -0.286 0.000 2.070 487 R HA -0.162 4.179 4.340 0.002 0.000 0.233 487 R C 2.227 178.417 176.300 -0.183 0.000 1.137 487 R CA 1.537 57.502 56.100 -0.224 0.000 0.945 487 R CB -0.075 30.134 30.300 -0.153 0.000 0.845 487 R HN 0.069 nan 8.270 nan 0.000 0.430 488 E N 0.801 120.935 120.200 -0.110 0.000 2.097 488 E HA -0.221 4.130 4.350 0.002 0.000 0.196 488 E C 2.045 178.623 176.600 -0.036 0.000 1.000 488 E CA 1.407 57.770 56.400 -0.061 0.000 0.804 488 E CB -0.207 29.500 29.700 0.012 0.000 0.740 488 E HN 0.428 nan 8.360 nan 0.000 0.454 489 L N 0.388 121.628 121.223 0.029 0.000 2.017 489 L HA -0.241 4.100 4.340 0.002 0.000 0.208 489 L C 2.759 179.634 176.870 0.009 0.000 1.073 489 L CA 1.317 56.227 54.840 0.116 0.000 0.745 489 L CB -0.331 41.901 42.059 0.289 0.000 0.894 489 L HN 0.190 nan 8.230 nan 0.000 0.432 490 Q N -0.161 119.603 119.800 -0.061 0.000 2.030 490 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 490 Q C 1.986 177.749 176.000 -0.395 0.000 0.986 490 Q CA 1.825 57.557 55.803 -0.119 0.000 0.843 490 Q CB -0.173 28.491 28.738 -0.124 0.000 0.904 490 Q HN 0.530 nan 8.270 nan 0.000 0.420 491 E N 0.244 120.060 120.200 -0.641 0.000 2.331 491 E HA -0.174 4.177 4.350 0.002 0.000 0.199 491 E C 1.718 178.136 176.600 -0.303 0.000 1.008 491 E CA 0.653 56.509 56.400 -0.906 0.000 0.843 491 E CB -0.008 29.348 29.700 -0.573 0.000 0.761 491 E HN 0.367 nan 8.360 nan 0.000 0.507 492 L N -0.257 120.862 121.223 -0.174 0.000 2.463 492 L HA -0.005 4.336 4.340 0.002 0.000 0.219 492 L C 2.080 178.797 176.870 -0.255 0.000 1.088 492 L CA 0.221 55.012 54.840 -0.083 0.000 0.849 492 L CB 0.396 42.462 42.059 0.012 0.000 1.012 492 L HN 0.112 nan 8.230 nan 0.000 0.468 493 V N -5.705 114.027 119.914 -0.303 0.000 3.137 493 V HA 0.102 4.223 4.120 0.002 0.000 0.236 493 V C 2.004 178.007 176.094 -0.152 0.000 1.260 493 V CA -0.222 61.843 62.300 -0.392 0.000 1.244 493 V CB -0.098 31.414 31.823 -0.519 0.000 1.016 493 V HN 0.135 nan 8.190 nan 0.000 0.477 494 Q N 0.377 120.175 119.800 -0.005 0.000 1.967 494 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 494 Q C 2.291 178.465 176.000 0.290 0.000 0.985 494 Q CA 2.557 58.465 55.803 0.175 0.000 0.839 494 Q CB -0.675 28.270 28.738 0.345 0.000 0.906 494 Q HN 0.810 nan 8.270 nan 0.000 0.423 495 Y N 1.175 121.525 120.300 0.084 0.000 2.114 495 Y HA -0.192 4.359 4.550 0.002 0.000 0.282 495 Y C -0.171 175.621 175.900 -0.180 0.000 1.165 495 Y CA 0.851 59.080 58.100 0.215 0.000 1.148 495 Y CB -1.565 37.153 38.460 0.430 0.000 0.972 495 Y HN 0.267 nan 8.280 nan 0.000 0.504 496 P HA -0.167 nan 4.420 nan 0.000 0.216 496 P C 1.748 178.790 177.300 -0.430 0.000 1.150 496 P CA 1.456 63.865 63.100 -1.151 0.000 0.837 496 P CB -0.090 31.122 31.700 -0.812 0.000 0.786 497 V N 0.134 119.926 119.914 -0.203 0.000 2.446 497 V HA -0.065 4.056 4.120 0.002 0.000 0.244 497 V C 2.022 178.070 176.094 -0.076 0.000 1.039 497 V CA 1.715 63.951 62.300 -0.107 0.000 1.045 497 V CB -0.720 31.059 31.823 -0.073 0.000 0.681 497 V HN 0.006 nan 8.190 nan 0.000 0.459 498 E N -1.341 118.829 120.200 -0.050 0.000 2.479 498 E HA 0.096 4.447 4.350 0.002 0.000 0.193 498 E C 0.130 176.487 176.600 -0.405 0.000 1.049 498 E CA 0.144 56.445 56.400 -0.165 0.000 0.870 498 E CB 0.181 29.806 29.700 -0.126 0.000 0.944 498 E HN 0.662 nan 8.360 nan 0.000 0.492 499 H N -1.151 117.926 119.070 0.013 0.000 2.901 499 H HA 0.140 4.697 4.556 0.001 0.000 0.227 499 H C -2.086 173.323 175.328 0.134 0.000 1.390 499 H CA -1.325 54.767 56.048 0.074 0.000 1.120 499 H CB 0.803 30.631 29.762 0.110 0.000 2.131 499 H HN 0.089 nan 8.280 nan 0.000 0.549 500 P HA -0.177 nan 4.420 nan 0.000 0.219 500 P C 1.471 178.886 177.300 0.192 0.000 1.146 500 P CA 1.357 64.516 63.100 0.097 0.000 0.808 500 P CB 0.299 32.014 31.700 0.024 0.000 0.779 501 D N 0.566 121.062 120.400 0.160 0.000 2.104 501 D HA -0.212 4.429 4.640 0.002 0.000 0.194 501 D C 1.539 177.941 176.300 0.170 0.000 0.994 501 D CA 1.643 55.723 54.000 0.134 0.000 0.830 501 D CB -0.934 39.919 40.800 0.089 0.000 0.959 501 D HN 0.112 nan 8.370 nan 0.000 0.452 502 K N -0.545 120.014 120.400 0.265 0.000 2.148 502 K HA 0.053 4.374 4.320 0.002 0.000 0.204 502 K C 2.082 178.875 176.600 0.322 0.000 1.050 502 K CA 0.667 57.114 56.287 0.267 0.000 0.942 502 K CB -0.420 32.252 32.500 0.287 0.000 0.724 502 K HN 0.174 nan 8.250 nan 0.000 0.446 503 F N -0.288 119.777 119.950 0.193 0.000 2.206 503 F HA -0.123 4.404 4.527 0.001 0.000 0.298 503 F C 1.565 177.451 175.800 0.142 0.000 1.090 503 F CA 0.356 58.466 58.000 0.184 0.000 1.323 503 F CB -0.012 39.077 39.000 0.148 0.000 1.028 503 F HN -0.079 nan 8.300 nan 0.000 0.492 504 L N 0.236 121.623 121.223 0.273 0.000 2.109 504 L HA -0.133 4.208 4.340 0.002 0.000 0.207 504 L C 2.067 178.981 176.870 0.074 0.000 1.086 504 L CA 1.551 56.480 54.840 0.149 0.000 0.760 504 L CB -1.066 41.059 42.059 0.110 0.000 0.910 504 L HN -0.009 nan 8.230 nan 0.000 0.437 505 K N -1.016 119.399 120.400 0.025 0.000 2.002 505 K HA -0.138 4.183 4.320 0.002 0.000 0.209 505 K C 1.908 178.384 176.600 -0.207 0.000 1.048 505 K CA 1.592 57.790 56.287 -0.149 0.000 0.930 505 K CB -0.287 32.031 32.500 -0.304 0.000 0.714 505 K HN 0.108 nan 8.250 nan 0.000 0.438 506 F N -0.655 119.288 119.950 -0.012 0.000 2.710 506 F HA 0.097 4.625 4.527 0.002 0.000 0.298 506 F C 1.772 177.562 175.800 -0.016 0.000 1.137 506 F CA 0.863 58.842 58.000 -0.035 0.000 1.444 506 F CB 0.450 39.395 39.000 -0.091 0.000 1.111 506 F HN 0.316 nan 8.300 nan 0.000 0.580 507 G N 0.756 109.651 108.800 0.158 0.000 2.729 507 G HA2 -0.358 3.603 3.960 0.002 0.000 0.216 507 G HA3 -0.358 3.603 3.960 0.002 0.000 0.216 507 G C 0.658 175.636 174.900 0.131 0.000 1.252 507 G CA -0.072 45.100 45.100 0.120 0.000 0.751 507 G HN 0.327 nan 8.290 nan 0.000 0.527 508 M N 2.749 122.418 119.600 0.115 0.000 2.255 508 M HA 0.488 4.969 4.480 0.002 0.000 0.356 508 M C 0.515 176.932 176.300 0.196 0.000 1.338 508 M CA 1.065 56.426 55.300 0.103 0.000 0.962 508 M CB 0.195 32.812 32.600 0.029 0.000 1.877 508 M HN 0.663 nan 8.290 nan 0.000 0.463 509 T N 2.300 116.970 114.554 0.194 0.000 2.907 509 T HA 0.779 5.130 4.350 0.002 0.000 0.284 509 T C -2.285 172.574 174.700 0.266 0.000 1.004 509 T CA -1.471 60.773 62.100 0.240 0.000 1.063 509 T CB 0.742 69.703 68.868 0.155 0.000 0.992 509 T HN 0.624 nan 8.240 nan 0.000 0.483 510 P HA 0.346 nan 4.420 nan 0.000 0.286 510 P C -0.521 176.904 177.300 0.208 0.000 1.293 510 P CA -0.768 62.495 63.100 0.271 0.000 0.770 510 P CB 0.275 32.043 31.700 0.114 0.000 1.206 511 S N -1.215 114.624 115.700 0.232 0.000 2.565 511 S HA 0.328 4.799 4.470 0.002 0.000 0.290 511 S C 0.720 175.507 174.600 0.311 0.000 1.150 511 S CA -0.869 57.469 58.200 0.230 0.000 1.058 511 S CB 1.584 64.913 63.200 0.215 0.000 1.032 511 S HN 0.245 nan 8.310 nan 0.000 0.510 512 K N 1.070 121.577 120.400 0.178 0.000 2.283 512 K HA 0.141 4.462 4.320 0.002 0.000 0.202 512 K C 1.027 177.530 176.600 -0.161 0.000 1.048 512 K CA 0.891 57.245 56.287 0.111 0.000 0.948 512 K CB -0.259 32.271 32.500 0.049 0.000 0.742 512 K HN 0.848 nan 8.250 nan 0.000 0.458 513 G N -0.489 108.153 108.800 -0.263 0.000 2.430 513 G HA2 0.405 4.366 3.960 0.002 0.000 0.300 513 G HA3 0.405 4.366 3.960 0.002 0.000 0.300 513 G C -1.858 172.852 174.900 -0.317 0.000 1.330 513 G CA -0.709 43.984 45.100 -0.679 0.000 0.813 513 G HN -0.114 nan 8.290 nan 0.000 0.487 514 V N 0.196 119.902 119.914 -0.347 0.000 2.932 514 V HA 0.635 4.756 4.120 0.002 0.000 0.307 514 V C -0.972 174.972 176.094 -0.250 0.000 1.147 514 V CA -0.709 61.459 62.300 -0.220 0.000 0.951 514 V CB 2.119 33.792 31.823 -0.250 0.000 1.031 514 V HN 0.784 nan 8.190 nan 0.000 0.426 515 L N 4.490 125.638 121.223 -0.125 0.000 2.342 515 L HA 0.612 4.953 4.340 0.002 0.000 0.276 515 L C -1.199 175.748 176.870 0.127 0.000 0.997 515 L CA -0.340 54.487 54.840 -0.023 0.000 0.838 515 L CB 1.137 43.240 42.059 0.073 0.000 1.224 515 L HN 0.578 nan 8.230 nan 0.000 0.416 516 F N 5.117 125.204 119.950 0.228 0.000 2.420 516 F HA 0.303 4.831 4.527 0.001 0.000 0.352 516 F C 0.008 175.964 175.800 0.260 0.000 1.108 516 F CA -0.725 57.392 58.000 0.194 0.000 1.162 516 F CB 0.703 39.806 39.000 0.172 0.000 1.118 516 F HN 0.437 nan 8.300 nan 0.000 0.510 517 Y N 0.889 121.422 120.300 0.387 0.000 2.576 517 Y HA 0.968 5.519 4.550 0.002 0.000 0.346 517 Y C -0.320 175.791 175.900 0.352 0.000 1.018 517 Y CA -1.360 56.937 58.100 0.328 0.000 1.050 517 Y CB 1.976 40.614 38.460 0.297 0.000 1.280 517 Y HN 0.788 nan 8.280 nan 0.000 0.474 518 G N 0.803 109.800 108.800 0.327 0.000 2.336 518 G HA2 0.337 4.298 3.960 0.002 0.000 0.300 518 G HA3 0.337 4.298 3.960 0.002 0.000 0.300 518 G C -3.546 171.138 174.900 -0.359 0.000 1.375 518 G CA -1.194 43.887 45.100 -0.033 0.000 0.885 518 G HN 0.539 nan 8.290 nan 0.000 0.599 519 P HA 0.328 nan 4.420 nan 0.000 0.272 519 P C -2.710 174.494 177.300 -0.160 0.000 1.240 519 P CA -0.973 61.791 63.100 -0.560 0.000 0.791 519 P CB 0.030 31.434 31.700 -0.494 0.000 0.978 520 P HA 0.163 nan 4.420 nan 0.000 0.276 520 P C 0.569 177.859 177.300 -0.017 0.000 1.230 520 P CA 0.868 63.977 63.100 0.016 0.000 0.776 520 P CB -0.026 31.707 31.700 0.055 0.000 0.888 521 G N 1.858 110.653 108.800 -0.008 0.000 2.291 521 G HA2 -0.233 3.728 3.960 0.002 0.000 0.271 521 G HA3 -0.233 3.728 3.960 0.002 0.000 0.271 521 G C 0.385 175.260 174.900 -0.042 0.000 1.099 521 G CA -0.143 44.948 45.100 -0.015 0.000 0.919 521 G HN 0.595 nan 8.290 nan 0.000 0.496 522 C N -0.721 118.538 119.300 -0.069 0.000 3.642 522 C HA 0.650 5.111 4.460 0.002 0.000 0.305 522 C C 1.981 176.897 174.990 -0.124 0.000 1.492 522 C CA 0.497 59.449 59.018 -0.109 0.000 1.809 522 C CB -0.242 27.396 27.740 -0.170 0.000 2.639 522 C HN 2.184 nan 8.230 nan 0.000 0.672 523 G N 1.355 110.096 108.800 -0.099 0.000 2.138 523 G HA2 -0.199 3.762 3.960 0.002 0.000 0.193 523 G HA3 -0.199 3.762 3.960 0.002 0.000 0.193 523 G C 0.818 175.616 174.900 -0.170 0.000 0.998 523 G CA 0.313 45.343 45.100 -0.116 0.000 0.668 523 G HN 0.460 nan 8.290 nan 0.000 0.516 524 K N -0.325 119.993 120.400 -0.137 0.000 2.063 524 K HA -0.095 4.226 4.320 0.002 0.000 0.208 524 K C 2.571 179.189 176.600 0.031 0.000 1.048 524 K CA 1.951 58.173 56.287 -0.107 0.000 0.928 524 K CB -0.210 32.363 32.500 0.123 0.000 0.713 524 K HN 0.384 nan 8.250 nan 0.000 0.442 525 T N 1.826 116.415 114.554 0.057 0.000 2.777 525 T HA -0.048 4.303 4.350 0.002 0.000 0.266 525 T C 1.846 176.423 174.700 -0.205 0.000 1.040 525 T CA 0.896 62.953 62.100 -0.071 0.000 1.141 525 T CB -0.133 68.782 68.868 0.078 0.000 0.868 525 T HN 0.106 nan 8.240 nan 0.000 0.444 526 L N 0.596 121.728 121.223 -0.153 0.000 2.012 526 L HA -0.085 4.255 4.340 0.002 0.000 0.210 526 L C 2.528 179.271 176.870 -0.212 0.000 1.073 526 L CA 1.266 55.993 54.840 -0.187 0.000 0.748 526 L CB -0.842 41.138 42.059 -0.132 0.000 0.891 526 L HN 0.238 nan 8.230 nan 0.000 0.431 527 L N -0.038 121.086 121.223 -0.165 0.000 2.042 527 L HA -0.227 4.113 4.340 0.002 0.000 0.210 527 L C 2.910 179.768 176.870 -0.020 0.000 1.076 527 L CA 1.302 56.091 54.840 -0.086 0.000 0.749 527 L CB -0.701 41.230 42.059 -0.214 0.000 0.893 527 L HN 0.276 nan 8.230 nan 0.000 0.432 528 A N -0.328 122.464 122.820 -0.047 0.000 1.930 528 A HA -0.200 4.121 4.320 0.002 0.000 0.217 528 A C 2.307 179.802 177.584 -0.148 0.000 1.175 528 A CA 1.621 53.632 52.037 -0.044 0.000 0.627 528 A CB -0.233 18.418 19.000 -0.581 0.000 0.815 528 A HN 0.316 nan 8.150 nan 0.000 0.443 529 K N -0.522 119.626 120.400 -0.420 0.000 2.005 529 K HA 0.136 4.457 4.320 0.002 0.000 0.206 529 K C 2.408 178.704 176.600 -0.507 0.000 1.044 529 K CA 0.877 56.751 56.287 -0.688 0.000 0.942 529 K CB -0.383 31.637 32.500 -0.799 0.000 0.727 529 K HN 0.347 nan 8.250 nan 0.000 0.439 530 A N 1.625 124.128 122.820 -0.529 0.000 1.915 530 A HA -0.267 4.054 4.320 0.002 0.000 0.220 530 A C 2.179 179.252 177.584 -0.853 0.000 1.198 530 A CA 2.050 53.621 52.037 -0.778 0.000 0.647 530 A CB -0.795 17.623 19.000 -0.969 0.000 0.825 530 A HN 0.378 nan 8.150 nan 0.000 0.456 531 I N -0.517 119.715 120.570 -0.564 0.000 2.286 531 I HA -0.141 4.030 4.170 0.002 0.000 0.248 531 I C 2.562 178.611 176.117 -0.113 0.000 1.115 531 I CA 1.477 62.642 61.300 -0.225 0.000 1.392 531 I CB -0.440 37.641 38.000 0.135 0.000 1.065 531 I HN 0.315 nan 8.210 nan 0.000 0.418 532 A N 0.555 123.320 122.820 -0.092 0.000 1.858 532 A HA -0.302 4.019 4.320 0.002 0.000 0.216 532 A C 2.212 179.739 177.584 -0.094 0.000 1.190 532 A CA 2.138 54.166 52.037 -0.015 0.000 0.617 532 A CB -1.380 17.682 19.000 0.103 0.000 0.827 532 A HN 0.677 nan 8.150 nan 0.000 0.443 533 N N -0.335 118.241 118.700 -0.208 0.000 2.205 533 N HA -0.247 4.494 4.740 0.002 0.000 0.186 533 N C 1.639 177.052 175.510 -0.162 0.000 1.015 533 N CA 1.857 54.787 53.050 -0.200 0.000 0.862 533 N CB -0.214 38.105 38.487 -0.279 0.000 0.986 533 N HN 0.557 nan 8.380 nan 0.000 0.429 534 E N 0.230 120.307 120.200 -0.204 0.000 2.047 534 E HA -0.100 4.251 4.350 0.002 0.000 0.191 534 E C 1.095 177.708 176.600 0.021 0.000 0.987 534 E CA 1.405 57.771 56.400 -0.056 0.000 0.799 534 E CB -0.635 29.117 29.700 0.087 0.000 0.752 534 E HN 0.452 nan 8.360 nan 0.000 0.449 535 C N 1.621 120.928 119.300 0.012 0.000 2.525 535 C HA 0.077 4.538 4.460 0.002 0.000 0.279 535 C C 0.164 175.156 174.990 0.004 0.000 1.437 535 C CA 0.048 59.078 59.018 0.021 0.000 1.704 535 C CB -1.523 26.222 27.740 0.010 0.000 1.672 535 C HN 0.445 nan 8.230 nan 0.000 0.582 536 Q N -0.870 118.922 119.800 -0.013 0.000 2.439 536 Q HA -0.216 4.125 4.340 0.002 0.000 0.325 536 Q C 0.041 176.038 176.000 -0.005 0.000 1.372 536 Q CA 1.169 56.963 55.803 -0.016 0.000 0.909 536 Q CB -1.485 27.248 28.738 -0.007 0.000 1.167 536 Q HN 0.826 nan 8.270 nan 0.000 0.418 537 A N 0.313 123.134 122.820 0.001 0.000 2.346 537 A HA 0.759 5.080 4.320 0.002 0.000 0.313 537 A C 0.297 177.907 177.584 0.043 0.000 1.140 537 A CA -0.707 51.344 52.037 0.024 0.000 0.826 537 A CB 0.925 19.948 19.000 0.038 0.000 1.332 537 A HN 0.235 nan 8.150 nan 0.000 0.457 538 N N -0.494 118.238 118.700 0.053 0.000 2.424 538 N HA 0.475 5.216 4.740 0.002 0.000 0.257 538 N C -1.465 174.131 175.510 0.144 0.000 1.250 538 N CA 0.412 53.507 53.050 0.076 0.000 0.946 538 N CB 0.878 39.388 38.487 0.037 0.000 1.175 538 N HN 0.520 nan 8.380 nan 0.000 0.477 539 F N 1.152 121.076 119.950 -0.044 0.000 2.579 539 F HA 0.519 5.046 4.527 0.001 0.000 0.325 539 F C -1.193 174.576 175.800 -0.052 0.000 1.162 539 F CA -0.735 57.235 58.000 -0.050 0.000 0.946 539 F CB 0.731 39.692 39.000 -0.064 0.000 1.211 539 F HN 0.280 nan 8.300 nan 0.000 0.447 540 I N 4.546 124.758 120.570 -0.597 0.000 2.404 540 I HA 0.379 4.550 4.170 0.002 0.000 0.293 540 I C -0.446 175.190 176.117 -0.803 0.000 0.992 540 I CA -0.774 60.208 61.300 -0.530 0.000 1.149 540 I CB 2.016 39.785 38.000 -0.385 0.000 1.315 540 I HN 0.578 nan 8.210 nan 0.000 0.446 541 S N 7.263 122.674 115.700 -0.481 0.000 2.566 541 S HA 0.611 5.082 4.470 0.002 0.000 0.324 541 S C -0.807 173.676 174.600 -0.196 0.000 1.081 541 S CA -0.487 57.556 58.200 -0.262 0.000 1.105 541 S CB 0.339 63.617 63.200 0.131 0.000 0.981 541 S HN 0.394 nan 8.310 nan 0.000 0.464 542 I N 5.367 125.747 120.570 -0.317 0.000 2.321 542 I HA 0.424 4.595 4.170 0.002 0.000 0.291 542 I C 0.382 176.446 176.117 -0.088 0.000 0.998 542 I CA -0.061 61.139 61.300 -0.166 0.000 1.227 542 I CB 1.448 39.369 38.000 -0.131 0.000 1.368 542 I HN 0.606 nan 8.210 nan 0.000 0.466 543 K N 3.200 123.591 120.400 -0.014 0.000 2.393 543 K HA 0.542 4.863 4.320 0.002 0.000 0.241 543 K C 1.248 177.861 176.600 0.021 0.000 1.055 543 K CA -0.541 55.745 56.287 -0.001 0.000 0.951 543 K CB 0.498 33.020 32.500 0.036 0.000 1.285 543 K HN 0.604 nan 8.250 nan 0.000 0.500 544 G N 1.168 109.979 108.800 0.019 0.000 2.459 544 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 544 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 544 G C -1.160 173.765 174.900 0.040 0.000 1.183 544 G CA 0.909 46.019 45.100 0.016 0.000 0.776 544 G HN 0.406 nan 8.290 nan 0.000 0.552 545 P HA -0.019 nan 4.420 nan 0.000 0.218 545 P C 1.528 178.888 177.300 0.100 0.000 1.149 545 P CA 1.430 64.585 63.100 0.093 0.000 0.817 545 P CB 0.080 31.829 31.700 0.083 0.000 0.785 546 E N -0.144 120.103 120.200 0.078 0.000 2.047 546 E HA -0.147 4.204 4.350 0.002 0.000 0.191 546 E C 1.863 178.518 176.600 0.091 0.000 0.987 546 E CA 0.900 57.349 56.400 0.081 0.000 0.799 546 E CB -0.705 29.034 29.700 0.065 0.000 0.752 546 E HN 0.085 nan 8.360 nan 0.000 0.449 547 L N 0.568 121.835 121.223 0.074 0.000 2.043 547 L HA -0.232 4.109 4.340 0.002 0.000 0.212 547 L C 2.627 179.537 176.870 0.067 0.000 1.075 547 L CA 1.071 55.942 54.840 0.051 0.000 0.752 547 L CB -0.450 41.604 42.059 -0.008 0.000 0.891 547 L HN 0.261 nan 8.230 nan 0.000 0.432 548 L N -0.963 120.303 121.223 0.071 0.000 2.093 548 L HA -0.190 4.151 4.340 0.002 0.000 0.208 548 L C 2.641 179.658 176.870 0.245 0.000 1.085 548 L CA 1.328 56.227 54.840 0.098 0.000 0.755 548 L CB -0.673 41.466 42.059 0.132 0.000 0.904 548 L HN 0.290 nan 8.230 nan 0.000 0.435 549 T N -0.315 114.384 114.554 0.243 0.000 2.684 549 T HA -0.257 4.094 4.350 0.002 0.000 0.267 549 T C 1.871 176.689 174.700 0.196 0.000 1.036 549 T CA 1.583 63.831 62.100 0.247 0.000 1.148 549 T CB -0.194 68.768 68.868 0.158 0.000 0.863 549 T HN 0.248 nan 8.240 nan 0.000 0.436 550 M N -0.865 118.825 119.600 0.150 0.000 2.279 550 M HA -0.054 4.427 4.480 0.002 0.000 0.264 550 M C 2.097 178.478 176.300 0.135 0.000 1.062 550 M CA 1.384 56.756 55.300 0.121 0.000 1.099 550 M CB -0.228 32.433 32.600 0.101 0.000 1.394 550 M HN 0.390 nan 8.290 nan 0.000 0.426 551 W N 0.240 121.498 121.300 -0.069 0.000 2.441 551 W HA -0.088 4.572 4.660 -0.001 0.000 0.302 551 W C 1.642 178.084 176.519 -0.128 0.000 1.191 551 W CA 1.208 58.461 57.345 -0.154 0.000 1.327 551 W CB -0.398 28.883 29.460 -0.299 0.000 1.128 551 W HN 0.035 nan 8.180 nan 0.000 0.522 552 F N 0.643 120.613 119.950 0.034 0.000 2.102 552 F HA -0.029 4.498 4.527 0.000 0.000 0.298 552 F C 2.593 178.281 175.800 -0.186 0.000 1.105 552 F CA 1.976 59.871 58.000 -0.174 0.000 1.239 552 F CB -1.368 37.632 39.000 -0.000 0.000 0.991 552 F HN -0.026 nan 8.300 nan 0.000 0.474 553 G N -1.037 107.832 108.800 0.114 0.000 2.848 553 G HA2 -0.064 3.897 3.960 0.002 0.000 0.208 553 G HA3 -0.064 3.897 3.960 0.002 0.000 0.208 553 G C 0.515 175.403 174.900 -0.020 0.000 1.152 553 G CA 0.315 45.439 45.100 0.040 0.000 0.789 553 G HN 0.438 nan 8.290 nan 0.000 0.531 554 E N -0.417 119.738 120.200 -0.075 0.000 2.539 554 E HA -0.208 4.143 4.350 0.002 0.000 0.253 554 E C 0.345 176.931 176.600 -0.023 0.000 1.145 554 E CA 0.599 56.950 56.400 -0.081 0.000 0.738 554 E CB -1.637 28.007 29.700 -0.094 0.000 1.308 554 E HN 0.623 nan 8.360 nan 0.000 0.409 555 S N -0.323 115.381 115.700 0.008 0.000 2.438 555 S HA 0.147 4.618 4.470 0.002 0.000 0.227 555 S C 0.992 175.614 174.600 0.037 0.000 1.265 555 S CA -0.516 57.698 58.200 0.022 0.000 1.265 555 S CB 0.526 63.745 63.200 0.032 0.000 0.987 555 S HN 0.325 nan 8.310 nan 0.000 0.502 556 E N 1.561 121.781 120.200 0.033 0.000 2.347 556 E HA -0.041 4.310 4.350 0.002 0.000 0.196 556 E C 1.599 178.223 176.600 0.039 0.000 1.008 556 E CA 0.956 57.381 56.400 0.042 0.000 0.852 556 E CB -0.607 29.114 29.700 0.036 0.000 0.783 556 E HN 0.625 nan 8.360 nan 0.000 0.505 557 A N 2.041 124.878 122.820 0.028 0.000 2.032 557 A HA -0.266 4.055 4.320 0.002 0.000 0.221 557 A C 1.819 179.432 177.584 0.048 0.000 1.165 557 A CA 1.816 53.870 52.037 0.028 0.000 0.645 557 A CB -1.007 18.004 19.000 0.019 0.000 0.807 557 A HN 0.328 nan 8.150 nan 0.000 0.453 558 N N -0.296 118.437 118.700 0.055 0.000 2.513 558 N HA -0.086 4.655 4.740 0.002 0.000 0.187 558 N C 1.199 176.774 175.510 0.108 0.000 1.056 558 N CA 1.096 54.189 53.050 0.071 0.000 0.907 558 N CB -0.339 38.188 38.487 0.067 0.000 0.954 558 N HN 0.309 nan 8.380 nan 0.000 0.445 559 V N 0.363 120.352 119.914 0.125 0.000 2.626 559 V HA -0.194 3.927 4.120 0.002 0.000 0.252 559 V C 2.319 178.586 176.094 0.288 0.000 1.067 559 V CA 1.344 63.773 62.300 0.216 0.000 1.081 559 V CB -0.426 31.500 31.823 0.172 0.000 0.686 559 V HN 0.315 nan 8.190 nan 0.000 0.468 560 R N 0.448 121.045 120.500 0.162 0.000 2.073 560 R HA -0.186 4.154 4.340 0.002 0.000 0.234 560 R C 2.446 178.845 176.300 0.164 0.000 1.134 560 R CA 1.856 58.039 56.100 0.138 0.000 0.952 560 R CB -0.416 29.921 30.300 0.063 0.000 0.850 560 R HN 0.514 nan 8.270 nan 0.000 0.433 561 E N 0.958 121.229 120.200 0.118 0.000 2.049 561 E HA -0.237 4.114 4.350 0.002 0.000 0.198 561 E C 1.974 178.627 176.600 0.089 0.000 1.007 561 E CA 2.082 58.535 56.400 0.088 0.000 0.809 561 E CB -0.252 29.486 29.700 0.062 0.000 0.749 561 E HN 0.486 nan 8.360 nan 0.000 0.450 562 I N 0.062 120.690 120.570 0.097 0.000 2.145 562 I HA -0.314 3.857 4.170 0.002 0.000 0.244 562 I C 2.498 178.604 176.117 -0.018 0.000 1.075 562 I CA 1.539 62.852 61.300 0.021 0.000 1.332 562 I CB -0.464 37.556 38.000 0.034 0.000 1.033 562 I HN 0.063 nan 8.210 nan 0.000 0.410 563 F N 0.869 120.846 119.950 0.044 0.000 2.186 563 F HA -0.220 4.307 4.527 0.001 0.000 0.299 563 F C 2.282 178.093 175.800 0.018 0.000 1.090 563 F CA 1.471 59.494 58.000 0.037 0.000 1.307 563 F CB -0.423 38.608 39.000 0.052 0.000 1.019 563 F HN 0.098 nan 8.300 nan 0.000 0.489 564 D N 0.279 120.787 120.400 0.180 0.000 2.088 564 D HA -0.236 4.405 4.640 0.002 0.000 0.191 564 D C 2.120 178.450 176.300 0.050 0.000 0.992 564 D CA 1.413 55.472 54.000 0.098 0.000 0.831 564 D CB -0.556 40.289 40.800 0.074 0.000 0.973 564 D HN 0.127 nan 8.370 nan 0.000 0.447 565 K N 0.450 120.864 120.400 0.024 0.000 2.218 565 K HA -0.158 4.163 4.320 0.002 0.000 0.205 565 K C 1.796 178.378 176.600 -0.030 0.000 1.046 565 K CA 1.467 57.750 56.287 -0.007 0.000 0.933 565 K CB -0.049 32.438 32.500 -0.022 0.000 0.728 565 K HN 0.092 nan 8.250 nan 0.000 0.454 566 A N 0.464 123.251 122.820 -0.054 0.000 1.935 566 A HA -0.041 4.279 4.320 0.002 0.000 0.214 566 A C 2.078 179.652 177.584 -0.017 0.000 1.178 566 A CA 1.013 52.999 52.037 -0.084 0.000 0.640 566 A CB -0.368 18.518 19.000 -0.189 0.000 0.825 566 A HN 0.314 nan 8.150 nan 0.000 0.447 567 R N -0.446 120.071 120.500 0.028 0.000 2.066 567 R HA -0.153 4.188 4.340 0.002 0.000 0.232 567 R C 2.488 178.808 176.300 0.034 0.000 1.131 567 R CA 1.587 57.719 56.100 0.053 0.000 0.955 567 R CB -0.252 30.097 30.300 0.081 0.000 0.851 567 R HN 0.642 nan 8.270 nan 0.000 0.432 568 Q N 0.342 120.158 119.800 0.026 0.000 2.170 568 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 568 Q C 1.135 177.142 176.000 0.011 0.000 0.976 568 Q CA 1.859 57.673 55.803 0.019 0.000 0.858 568 Q CB 0.007 28.756 28.738 0.018 0.000 0.907 568 Q HN 0.395 nan 8.270 nan 0.000 0.433 569 A N 0.380 123.202 122.820 0.003 0.000 2.278 569 A HA 0.488 4.809 4.320 0.002 0.000 0.212 569 A C 0.834 178.423 177.584 0.007 0.000 1.213 569 A CA 0.419 52.457 52.037 0.001 0.000 0.840 569 A CB -0.392 18.602 19.000 -0.011 0.000 0.866 569 A HN 0.415 nan 8.150 nan 0.000 0.489 570 A N 1.435 124.263 122.820 0.014 0.000 2.540 570 A HA 0.471 4.792 4.320 0.002 0.000 0.239 570 A C -2.215 175.380 177.584 0.019 0.000 1.061 570 A CA -0.692 51.358 52.037 0.022 0.000 0.758 570 A CB -0.413 18.606 19.000 0.031 0.000 0.991 570 A HN 0.298 nan 8.150 nan 0.000 0.502 571 P HA 0.438 nan 4.420 nan 0.000 0.281 571 P C -0.854 176.467 177.300 0.035 0.000 1.252 571 P CA -0.270 62.847 63.100 0.029 0.000 0.778 571 P CB 0.823 32.535 31.700 0.020 0.000 0.895 572 C N 3.629 122.958 119.300 0.048 0.000 2.782 572 C HA 0.519 4.980 4.460 0.002 0.000 0.328 572 C C -0.479 174.555 174.990 0.074 0.000 1.145 572 C CA -0.575 58.467 59.018 0.039 0.000 1.358 572 C CB 1.116 28.851 27.740 -0.008 0.000 1.841 572 C HN 0.567 nan 8.230 nan 0.000 0.477 573 V N 6.500 126.468 119.914 0.091 0.000 2.383 573 V HA 0.675 4.796 4.120 0.002 0.000 0.275 573 V C -0.622 175.397 176.094 -0.124 0.000 1.036 573 V CA -0.298 62.064 62.300 0.102 0.000 0.889 573 V CB 1.202 33.178 31.823 0.256 0.000 0.985 573 V HN 0.800 nan 8.190 nan 0.000 0.459 574 L N 7.440 128.547 121.223 -0.193 0.000 2.265 574 L HA 0.643 4.984 4.340 0.002 0.000 0.288 574 L C -0.873 175.750 176.870 -0.413 0.000 1.058 574 L CA -0.310 54.269 54.840 -0.435 0.000 0.809 574 L CB 0.982 42.730 42.059 -0.519 0.000 1.179 574 L HN 0.788 nan 8.230 nan 0.000 0.429 575 F N 6.286 125.787 119.950 -0.748 0.000 2.434 575 F HA 0.497 5.025 4.527 0.002 0.000 0.355 575 F C -1.396 174.121 175.800 -0.471 0.000 1.115 575 F CA -1.067 56.641 58.000 -0.487 0.000 1.010 575 F CB 0.730 39.513 39.000 -0.362 0.000 1.234 575 F HN 0.346 nan 8.300 nan 0.000 0.439 576 F N 5.198 124.811 119.950 -0.562 0.000 2.377 576 F HA 0.197 4.726 4.527 0.002 0.000 0.360 576 F C 0.529 175.850 175.800 -0.800 0.000 1.147 576 F CA -0.615 57.049 58.000 -0.559 0.000 1.170 576 F CB 0.158 38.979 39.000 -0.299 0.000 1.339 576 F HN 0.489 nan 8.300 nan 0.000 0.552 577 D N 1.751 121.634 120.400 -0.861 0.000 2.358 577 D HA 0.085 4.726 4.640 0.002 0.000 0.244 577 D C 0.231 176.429 176.300 -0.169 0.000 1.163 577 D CA 0.080 53.735 54.000 -0.575 0.000 0.945 577 D CB 0.587 41.140 40.800 -0.411 0.000 1.152 577 D HN 0.592 nan 8.370 nan 0.000 0.451 578 E N -0.131 120.034 120.200 -0.059 0.000 2.440 578 E HA -0.236 4.115 4.350 0.002 0.000 0.246 578 E C 1.075 177.647 176.600 -0.047 0.000 1.165 578 E CA -0.049 56.341 56.400 -0.017 0.000 0.726 578 E CB -1.128 28.570 29.700 -0.003 0.000 1.271 578 E HN 0.515 nan 8.360 nan 0.000 0.397 579 L N -0.094 121.095 121.223 -0.057 0.000 2.270 579 L HA -0.232 4.109 4.340 0.002 0.000 0.217 579 L C 1.856 178.659 176.870 -0.113 0.000 1.107 579 L CA 2.260 57.046 54.840 -0.091 0.000 0.772 579 L CB -0.336 41.676 42.059 -0.079 0.000 0.902 579 L HN 0.382 nan 8.230 nan 0.000 0.439 580 D N -3.083 117.264 120.400 -0.089 0.000 2.339 580 D HA -0.086 4.555 4.640 0.002 0.000 0.217 580 D C 1.883 178.099 176.300 -0.139 0.000 1.050 580 D CA 0.659 54.592 54.000 -0.111 0.000 0.856 580 D CB 0.092 40.848 40.800 -0.073 0.000 0.922 580 D HN 0.191 nan 8.370 nan 0.000 0.518 581 S N 0.299 115.917 115.700 -0.136 0.000 2.428 581 S HA -0.070 4.401 4.470 0.002 0.000 0.230 581 S C 1.878 176.327 174.600 -0.252 0.000 1.014 581 S CA 0.176 58.292 58.200 -0.140 0.000 0.957 581 S CB -0.585 62.563 63.200 -0.086 0.000 0.784 581 S HN 0.322 nan 8.310 nan 0.000 0.499 582 I N 2.075 122.432 120.570 -0.355 0.000 2.353 582 I HA -0.059 4.112 4.170 0.002 0.000 0.248 582 I C 3.047 178.819 176.117 -0.574 0.000 1.119 582 I CA 0.867 61.779 61.300 -0.647 0.000 1.417 582 I CB -0.651 36.879 38.000 -0.784 0.000 1.078 582 I HN 0.410 nan 8.210 nan 0.000 0.421 583 A N 1.081 123.679 122.820 -0.369 0.000 1.859 583 A HA -0.271 4.049 4.320 0.002 0.000 0.217 583 A C 2.343 179.786 177.584 -0.235 0.000 1.198 583 A CA 1.856 53.728 52.037 -0.275 0.000 0.629 583 A CB -0.622 18.258 19.000 -0.200 0.000 0.830 583 A HN 0.264 nan 8.150 nan 0.000 0.446 584 K N -0.693 119.595 120.400 -0.188 0.000 2.059 584 K HA -0.217 4.104 4.320 0.002 0.000 0.212 584 K C 2.267 178.782 176.600 -0.140 0.000 1.050 584 K CA 1.459 57.669 56.287 -0.128 0.000 0.927 584 K CB -0.414 32.033 32.500 -0.088 0.000 0.714 584 K HN 0.488 nan 8.250 nan 0.000 0.447 585 A N 1.860 124.544 122.820 -0.228 0.000 2.019 585 A HA -0.172 4.149 4.320 0.002 0.000 0.219 585 A C 1.804 179.283 177.584 -0.174 0.000 1.164 585 A CA 1.263 53.178 52.037 -0.203 0.000 0.644 585 A CB -0.396 18.383 19.000 -0.368 0.000 0.805 585 A HN 0.403 nan 8.150 nan 0.000 0.449 586 R N -1.607 118.728 120.500 -0.275 0.000 2.317 586 R HA 0.346 4.687 4.340 0.002 0.000 0.208 586 R C 1.093 177.367 176.300 -0.044 0.000 0.914 586 R CA 0.788 56.823 56.100 -0.108 0.000 1.060 586 R CB -0.115 30.108 30.300 -0.128 0.000 1.015 586 R HN 0.559 nan 8.270 nan 0.000 0.498 587 G N -0.265 108.501 108.800 -0.057 0.000 2.624 587 G HA2 -0.072 3.888 3.960 0.002 0.000 0.190 587 G HA3 -0.072 3.888 3.960 0.002 0.000 0.190 587 G C 0.692 175.566 174.900 -0.044 0.000 1.008 587 G CA -0.284 44.799 45.100 -0.029 0.000 0.731 587 G HN 0.656 nan 8.290 nan 0.000 0.478 588 G N 1.748 110.503 108.800 -0.075 0.000 2.565 588 G HA2 -0.325 3.636 3.960 0.002 0.000 0.295 588 G HA3 -0.325 3.636 3.960 0.002 0.000 0.295 588 G C 1.183 176.044 174.900 -0.064 0.000 1.165 588 G CA 1.252 46.305 45.100 -0.078 0.000 0.977 588 G HN 1.461 nan 8.290 nan 0.000 0.546 589 N N 1.523 120.194 118.700 -0.048 0.000 2.049 589 N HA -0.203 4.538 4.740 0.002 0.000 0.198 589 N C 2.446 177.937 175.510 -0.031 0.000 1.030 589 N CA 3.072 56.099 53.050 -0.037 0.000 0.870 589 N CB -0.845 37.632 38.487 -0.017 0.000 1.045 589 N HN 1.043 nan 8.380 nan 0.000 0.434 590 I N -3.407 117.149 120.570 -0.024 0.000 2.260 590 I HA 0.296 4.467 4.170 0.002 0.000 0.237 590 I C 1.425 177.528 176.117 -0.023 0.000 1.075 590 I CA 0.764 62.053 61.300 -0.019 0.000 1.376 590 I CB -0.891 37.103 38.000 -0.009 0.000 1.107 590 I HN 0.313 nan 8.210 nan 0.000 0.420 591 G N 1.953 110.739 108.800 -0.024 0.000 2.627 591 G HA2 -0.153 3.808 3.960 0.002 0.000 0.214 591 G HA3 -0.153 3.808 3.960 0.002 0.000 0.214 591 G C -0.849 174.046 174.900 -0.008 0.000 1.331 591 G CA 0.011 45.095 45.100 -0.027 0.000 0.891 591 G HN 0.797 nan 8.290 nan 0.000 0.539 592 D N -0.653 119.745 120.400 -0.004 0.000 2.538 592 D HA 0.571 5.212 4.640 0.002 0.000 0.262 592 D C 1.847 178.151 176.300 0.007 0.000 1.186 592 D CA 0.759 54.767 54.000 0.014 0.000 1.090 592 D CB -0.063 40.760 40.800 0.038 0.000 1.187 592 D HN 1.220 nan 8.370 nan 0.000 0.614 593 G N -0.686 108.122 108.800 0.013 0.000 2.453 593 G HA2 0.081 4.042 3.960 0.002 0.000 0.215 593 G HA3 0.081 4.042 3.960 0.002 0.000 0.215 593 G C 0.934 175.834 174.900 -0.001 0.000 1.201 593 G CA 1.052 46.156 45.100 0.006 0.000 0.784 593 G HN 0.628 nan 8.290 nan 0.000 0.545 594 G N -0.538 108.263 108.800 0.002 0.000 2.553 594 G HA2 0.485 4.446 3.960 0.002 0.000 0.278 594 G HA3 0.485 4.446 3.960 0.002 0.000 0.278 594 G C 0.585 175.475 174.900 -0.018 0.000 1.349 594 G CA 0.130 45.227 45.100 -0.005 0.000 1.037 594 G HN 0.530 nan 8.290 nan 0.000 0.508 595 G N -1.848 106.938 108.800 -0.023 0.000 2.509 595 G HA2 0.476 4.437 3.960 0.002 0.000 0.269 595 G HA3 0.476 4.437 3.960 0.002 0.000 0.269 595 G C 1.295 176.164 174.900 -0.050 0.000 1.416 595 G CA 0.592 45.670 45.100 -0.036 0.000 1.052 595 G HN 1.000 nan 8.290 nan 0.000 0.542 596 A N -0.898 121.885 122.820 -0.061 0.000 2.014 596 A HA 0.483 4.804 4.320 0.002 0.000 0.218 596 A C 1.804 179.336 177.584 -0.086 0.000 1.163 596 A CA 1.423 53.411 52.037 -0.082 0.000 0.652 596 A CB -0.876 18.070 19.000 -0.090 0.000 0.808 596 A HN 1.512 nan 8.150 nan 0.000 0.449 597 A N 0.781 123.561 122.820 -0.066 0.000 2.561 597 A HA 0.405 4.726 4.320 0.002 0.000 0.234 597 A C -0.033 177.520 177.584 -0.052 0.000 1.055 597 A CA 0.607 52.608 52.037 -0.061 0.000 0.756 597 A CB -0.234 18.740 19.000 -0.043 0.000 0.986 597 A HN 0.717 nan 8.150 nan 0.000 0.505 598 D N -0.938 119.429 120.400 -0.054 0.000 2.602 598 D HA 0.407 5.047 4.640 0.002 0.000 0.236 598 D C 0.818 177.130 176.300 0.020 0.000 1.209 598 D CA -0.650 53.345 54.000 -0.009 0.000 0.831 598 D CB 0.891 41.629 40.800 -0.103 0.000 1.478 598 D HN 0.493 nan 8.370 nan 0.000 0.438 599 R N 0.603 121.165 120.500 0.104 0.000 2.105 599 R HA -0.128 4.213 4.340 0.002 0.000 0.239 599 R C 0.910 177.235 176.300 0.042 0.000 1.135 599 R CA 1.372 57.514 56.100 0.070 0.000 0.967 599 R CB -0.973 29.376 30.300 0.081 0.000 0.861 599 R HN 0.336 nan 8.270 nan 0.000 0.442 600 V N 1.777 121.731 119.914 0.066 0.000 2.302 600 V HA -0.162 3.959 4.120 0.002 0.000 0.243 600 V C 2.563 178.614 176.094 -0.072 0.000 1.036 600 V CA 1.258 63.566 62.300 0.014 0.000 1.020 600 V CB -0.336 31.506 31.823 0.031 0.000 0.657 600 V HN 0.217 nan 8.190 nan 0.000 0.453 601 I N 1.111 121.612 120.570 -0.114 0.000 2.264 601 I HA -0.242 3.929 4.170 0.002 0.000 0.248 601 I C 2.341 178.374 176.117 -0.139 0.000 1.111 601 I CA 1.940 63.139 61.300 -0.168 0.000 1.382 601 I CB -1.792 36.102 38.000 -0.176 0.000 1.060 601 I HN 0.447 nan 8.210 nan 0.000 0.418 602 N N 0.960 119.603 118.700 -0.096 0.000 2.069 602 N HA -0.271 4.470 4.740 0.002 0.000 0.191 602 N C 1.886 177.339 175.510 -0.095 0.000 1.031 602 N CA 1.524 54.524 53.050 -0.085 0.000 0.852 602 N CB -0.051 38.402 38.487 -0.056 0.000 1.018 602 N HN 0.178 nan 8.380 nan 0.000 0.423 603 Q N 0.571 120.324 119.800 -0.080 0.000 2.030 603 Q HA -0.069 4.272 4.340 0.002 0.000 0.204 603 Q C 1.964 177.886 176.000 -0.130 0.000 0.986 603 Q CA 1.618 57.371 55.803 -0.083 0.000 0.843 603 Q CB -0.472 28.244 28.738 -0.037 0.000 0.904 603 Q HN 0.523 nan 8.270 nan 0.000 0.420 604 I N 0.062 120.554 120.570 -0.130 0.000 2.143 604 I HA -0.366 3.804 4.170 0.002 0.000 0.245 604 I C 2.158 178.152 176.117 -0.205 0.000 1.068 604 I CA 1.416 62.626 61.300 -0.152 0.000 1.326 604 I CB -0.720 37.088 38.000 -0.321 0.000 1.028 604 I HN 0.263 nan 8.210 nan 0.000 0.412 605 L N 0.165 121.285 121.223 -0.171 0.000 2.017 605 L HA -0.198 4.143 4.340 0.002 0.000 0.208 605 L C 2.736 179.506 176.870 -0.166 0.000 1.073 605 L CA 1.866 56.618 54.840 -0.146 0.000 0.745 605 L CB -1.247 40.744 42.059 -0.114 0.000 0.894 605 L HN 0.325 nan 8.230 nan 0.000 0.432 606 T N -1.107 113.346 114.554 -0.168 0.000 2.622 606 T HA -0.181 4.170 4.350 0.002 0.000 0.266 606 T C 1.629 176.176 174.700 -0.256 0.000 1.047 606 T CA 1.091 63.090 62.100 -0.168 0.000 1.159 606 T CB -0.284 68.503 68.868 -0.135 0.000 0.863 606 T HN 0.213 nan 8.240 nan 0.000 0.422 607 E N 0.471 120.431 120.200 -0.400 0.000 2.492 607 E HA -0.023 4.328 4.350 0.002 0.000 0.204 607 E C 1.621 177.732 176.600 -0.816 0.000 1.073 607 E CA 0.567 56.535 56.400 -0.720 0.000 0.887 607 E CB -0.262 28.697 29.700 -1.234 0.000 0.813 607 E HN 0.532 nan 8.360 nan 0.000 0.562 608 M N -0.653 118.680 119.600 -0.445 0.000 2.449 608 M HA -0.006 4.475 4.480 0.002 0.000 0.262 608 M C 0.598 176.829 176.300 -0.115 0.000 1.152 608 M CA 0.259 55.424 55.300 -0.224 0.000 1.104 608 M CB 0.650 33.193 32.600 -0.097 0.000 1.416 608 M HN -0.205 nan 8.290 nan 0.000 0.519 609 D N 0.252 120.576 120.400 -0.127 0.000 2.137 609 D HA 0.022 4.662 4.640 0.002 0.000 0.202 609 D C 1.805 178.065 176.300 -0.066 0.000 0.970 609 D CA 1.528 55.483 54.000 -0.076 0.000 0.837 609 D CB -0.354 40.401 40.800 -0.074 0.000 0.981 609 D HN 0.498 nan 8.370 nan 0.000 0.475 610 G N -0.131 108.611 108.800 -0.097 0.000 2.598 610 G HA2 -0.106 3.855 3.960 0.002 0.000 0.215 610 G HA3 -0.106 3.855 3.960 0.002 0.000 0.215 610 G C 0.799 175.669 174.900 -0.050 0.000 1.131 610 G CA -0.116 44.941 45.100 -0.073 0.000 0.785 610 G HN 0.138 nan 8.290 nan 0.000 0.539 611 M N 2.386 121.954 119.600 -0.055 0.000 2.135 611 M HA 0.264 4.745 4.480 0.002 0.000 0.345 611 M C 0.246 176.568 176.300 0.035 0.000 1.340 611 M CA -0.181 55.125 55.300 0.009 0.000 1.162 611 M CB 0.576 33.209 32.600 0.054 0.000 1.570 611 M HN 0.064 nan 8.290 nan 0.000 0.454 612 S N 3.023 118.745 115.700 0.037 0.000 2.626 612 S HA -0.069 4.402 4.470 0.002 0.000 0.303 612 S C 1.566 176.201 174.600 0.058 0.000 1.256 612 S CA 0.657 58.881 58.200 0.040 0.000 1.069 612 S CB 0.490 63.711 63.200 0.036 0.000 0.807 612 S HN 0.881 nan 8.310 nan 0.000 0.500 613 T N 4.121 118.709 114.554 0.058 0.000 2.802 613 T HA -0.148 4.203 4.350 0.002 0.000 0.269 613 T C 1.298 176.041 174.700 0.072 0.000 1.062 613 T CA 1.771 63.914 62.100 0.073 0.000 1.133 613 T CB -0.266 68.644 68.868 0.071 0.000 0.852 613 T HN 0.762 nan 8.240 nan 0.000 0.485 614 K N 0.330 120.765 120.400 0.057 0.000 2.404 614 K HA 0.137 4.458 4.320 0.002 0.000 0.194 614 K C 1.027 177.655 176.600 0.046 0.000 1.023 614 K CA -0.062 56.253 56.287 0.047 0.000 1.094 614 K CB 0.346 32.869 32.500 0.039 0.000 0.841 614 K HN 0.292 nan 8.250 nan 0.000 0.523 615 K N 1.009 121.443 120.400 0.056 0.000 2.462 615 K HA 0.061 4.382 4.320 0.002 0.000 0.257 615 K C 0.444 177.081 176.600 0.062 0.000 1.062 615 K CA -0.167 56.154 56.287 0.057 0.000 0.923 615 K CB 0.174 32.715 32.500 0.069 0.000 1.210 615 K HN -0.152 nan 8.250 nan 0.000 0.502 616 N N 0.435 119.172 118.700 0.061 0.000 2.541 616 N HA 0.141 4.882 4.740 0.002 0.000 0.297 616 N C -1.486 174.078 175.510 0.091 0.000 1.503 616 N CA -0.057 53.031 53.050 0.064 0.000 0.919 616 N CB 0.364 38.874 38.487 0.037 0.000 1.305 616 N HN 0.100 nan 8.380 nan 0.000 0.501 617 V N 1.682 121.666 119.914 0.117 0.000 2.398 617 V HA 0.418 4.539 4.120 0.002 0.000 0.286 617 V C -0.522 175.697 176.094 0.209 0.000 1.026 617 V CA -0.759 61.616 62.300 0.125 0.000 0.868 617 V CB 1.211 33.089 31.823 0.092 0.000 0.982 617 V HN 0.078 nan 8.190 nan 0.000 0.443 618 F N 6.130 126.090 119.950 0.017 0.000 2.426 618 F HA 0.655 5.184 4.527 0.002 0.000 0.348 618 F C -0.148 175.665 175.800 0.021 0.000 1.124 618 F CA -0.981 57.038 58.000 0.030 0.000 1.008 618 F CB 1.137 40.157 39.000 0.032 0.000 1.139 618 F HN 0.326 nan 8.300 nan 0.000 0.452 619 I N 7.120 127.400 120.570 -0.484 0.000 2.353 619 I HA 0.378 4.549 4.170 0.002 0.000 0.293 619 I C -0.524 175.350 176.117 -0.406 0.000 0.992 619 I CA -0.390 60.737 61.300 -0.289 0.000 1.268 619 I CB 1.273 39.226 38.000 -0.078 0.000 1.387 619 I HN 0.398 nan 8.210 nan 0.000 0.478 620 I N 4.918 125.407 120.570 -0.136 0.000 2.466 620 I HA 0.485 4.656 4.170 0.002 0.000 0.289 620 I C 0.339 176.512 176.117 0.093 0.000 1.026 620 I CA -0.466 60.795 61.300 -0.065 0.000 1.078 620 I CB 2.013 40.071 38.000 0.097 0.000 1.249 620 I HN 0.625 nan 8.210 nan 0.000 0.429 621 G N 3.914 112.718 108.800 0.007 0.000 2.434 621 G HA2 0.835 4.795 3.960 0.002 0.000 0.330 621 G HA3 0.835 4.795 3.960 0.002 0.000 0.330 621 G C -1.193 173.778 174.900 0.118 0.000 1.155 621 G CA -0.493 44.626 45.100 0.033 0.000 0.917 621 G HN 0.769 nan 8.290 nan 0.000 0.493 622 A N -0.172 122.712 122.820 0.106 0.000 2.515 622 A HA 0.908 5.229 4.320 0.002 0.000 0.298 622 A C -0.475 177.204 177.584 0.158 0.000 1.059 622 A CA -0.361 51.834 52.037 0.264 0.000 0.698 622 A CB 2.165 21.428 19.000 0.439 0.000 1.289 622 A HN 1.563 nan 8.150 nan 0.000 0.404 623 T N -0.194 114.491 114.554 0.219 0.000 2.957 623 T HA 0.378 4.729 4.350 0.002 0.000 0.336 623 T C -0.603 174.248 174.700 0.252 0.000 1.462 623 T CA -0.042 62.160 62.100 0.170 0.000 1.073 623 T CB 0.824 69.758 68.868 0.110 0.000 1.319 623 T HN 0.955 nan 8.240 nan 0.000 0.485 624 N N 2.197 121.036 118.700 0.232 0.000 2.234 624 N HA 0.168 4.909 4.740 0.002 0.000 0.227 624 N C -0.070 175.658 175.510 0.363 0.000 1.151 624 N CA -0.735 52.539 53.050 0.373 0.000 0.865 624 N CB 0.493 39.175 38.487 0.326 0.000 1.066 624 N HN 0.207 nan 8.380 nan 0.000 0.515 625 R N 1.238 121.827 120.500 0.148 0.000 2.653 625 R HA 0.230 4.571 4.340 0.002 0.000 0.269 625 R C -2.105 174.072 176.300 -0.206 0.000 1.603 625 R CA -1.043 55.034 56.100 -0.038 0.000 1.671 625 R CB 1.200 31.476 30.300 -0.040 0.000 1.300 625 R HN 0.184 nan 8.270 nan 0.000 0.668 626 P HA -0.131 nan 4.420 nan 0.000 0.225 626 P C 0.727 177.734 177.300 -0.490 0.000 1.156 626 P CA 0.973 63.887 63.100 -0.311 0.000 0.787 626 P CB 0.258 31.772 31.700 -0.310 0.000 0.802 627 D N 1.403 121.288 120.400 -0.858 0.000 2.190 627 D HA -0.189 4.452 4.640 0.002 0.000 0.200 627 D C 1.733 177.824 176.300 -0.348 0.000 0.992 627 D CA 1.242 54.848 54.000 -0.656 0.000 0.854 627 D CB -0.993 39.350 40.800 -0.761 0.000 0.936 627 D HN 0.355 nan 8.370 nan 0.000 0.462 628 I N -2.568 117.827 120.570 -0.292 0.000 3.968 628 I HA 0.130 4.301 4.170 0.002 0.000 0.328 628 I C 0.436 176.449 176.117 -0.172 0.000 1.290 628 I CA -0.678 60.505 61.300 -0.196 0.000 1.163 628 I CB -0.015 37.888 38.000 -0.162 0.000 1.024 628 I HN -0.291 nan 8.210 nan 0.000 0.413 629 I N 3.185 123.651 120.570 -0.175 0.000 2.993 629 I HA -0.121 4.050 4.170 0.002 0.000 0.301 629 I C 0.510 176.545 176.117 -0.138 0.000 1.229 629 I CA 0.409 61.620 61.300 -0.148 0.000 1.435 629 I CB -0.487 37.431 38.000 -0.138 0.000 1.328 629 I HN 0.221 nan 8.210 nan 0.000 0.584 630 D N 8.193 128.517 120.400 -0.127 0.000 2.371 630 D HA 0.120 4.761 4.640 0.002 0.000 0.256 630 D C -1.673 174.568 176.300 -0.099 0.000 1.193 630 D CA -1.819 52.115 54.000 -0.110 0.000 0.881 630 D CB 1.225 41.961 40.800 -0.107 0.000 1.143 630 D HN 0.184 nan 8.370 nan 0.000 0.473 631 P HA -0.161 nan 4.420 nan 0.000 0.218 631 P C 0.933 178.193 177.300 -0.067 0.000 1.146 631 P CA 1.560 64.613 63.100 -0.079 0.000 0.813 631 P CB 0.115 31.773 31.700 -0.070 0.000 0.778 632 A N -0.777 122.003 122.820 -0.067 0.000 2.024 632 A HA -0.189 4.132 4.320 0.002 0.000 0.220 632 A C 2.046 179.593 177.584 -0.062 0.000 1.164 632 A CA 1.334 53.335 52.037 -0.060 0.000 0.643 632 A CB -1.616 17.347 19.000 -0.062 0.000 0.806 632 A HN 0.186 nan 8.150 nan 0.000 0.451 633 I N -0.453 120.074 120.570 -0.072 0.000 2.567 633 I HA -0.209 3.962 4.170 0.002 0.000 0.257 633 I C 1.737 177.822 176.117 -0.053 0.000 1.184 633 I CA 0.855 62.112 61.300 -0.072 0.000 1.451 633 I CB -0.121 37.829 38.000 -0.083 0.000 1.089 633 I HN 0.292 nan 8.210 nan 0.000 0.441 634 L N -0.507 120.686 121.223 -0.049 0.000 2.529 634 L HA 0.126 4.467 4.340 0.002 0.000 0.223 634 L C 1.179 178.036 176.870 -0.022 0.000 1.113 634 L CA -0.043 54.777 54.840 -0.033 0.000 0.861 634 L CB -0.417 41.618 42.059 -0.039 0.000 1.012 634 L HN 0.053 nan 8.230 nan 0.000 0.461 635 R N 1.134 121.618 120.500 -0.027 0.000 2.756 635 R HA 0.065 4.406 4.340 0.002 0.000 0.264 635 R C -2.086 174.210 176.300 -0.008 0.000 1.026 635 R CA -1.551 54.538 56.100 -0.018 0.000 1.121 635 R CB -0.399 29.887 30.300 -0.023 0.000 0.999 635 R HN -0.156 nan 8.270 nan 0.000 0.449 636 P HA -0.120 nan 4.420 nan 0.000 0.263 636 P C 0.416 177.721 177.300 0.009 0.000 1.175 636 P CA 1.366 64.472 63.100 0.011 0.000 0.761 636 P CB 0.410 32.119 31.700 0.013 0.000 0.794 637 G N 1.959 110.770 108.800 0.019 0.000 2.175 637 G HA2 -0.242 3.719 3.960 0.002 0.000 0.244 637 G HA3 -0.242 3.719 3.960 0.002 0.000 0.244 637 G C 0.520 175.424 174.900 0.007 0.000 0.982 637 G CA -0.000 45.111 45.100 0.018 0.000 0.641 637 G HN 0.557 nan 8.290 nan 0.000 0.527 638 R N -1.178 119.321 120.500 -0.002 0.000 2.792 638 R HA 0.609 4.950 4.340 0.002 0.000 0.100 638 R C 0.207 176.491 176.300 -0.027 0.000 0.904 638 R CA -0.709 55.381 56.100 -0.017 0.000 0.707 638 R CB -0.070 30.212 30.300 -0.030 0.000 0.663 638 R HN 0.124 nan 8.270 nan 0.000 0.354 639 L N 3.215 124.415 121.223 -0.037 0.000 2.358 639 L HA 0.191 4.532 4.340 0.002 0.000 0.274 639 L C 0.214 177.075 176.870 -0.014 0.000 1.136 639 L CA -0.098 54.713 54.840 -0.048 0.000 0.970 639 L CB 0.388 42.412 42.059 -0.058 0.000 1.314 639 L HN 0.471 nan 8.230 nan 0.000 0.427 640 D N 0.490 120.894 120.400 0.006 0.000 2.162 640 D HA -0.065 4.576 4.640 0.002 0.000 0.203 640 D C 0.526 176.857 176.300 0.052 0.000 0.967 640 D CA 1.007 55.026 54.000 0.031 0.000 0.840 640 D CB 0.494 41.322 40.800 0.048 0.000 0.972 640 D HN 0.520 nan 8.370 nan 0.000 0.482 641 Q N 1.625 121.462 119.800 0.063 0.000 2.389 641 Q HA 0.191 4.532 4.340 0.002 0.000 0.244 641 Q C 0.066 176.136 176.000 0.117 0.000 1.056 641 Q CA -0.183 55.678 55.803 0.097 0.000 0.908 641 Q CB 1.319 30.128 28.738 0.118 0.000 1.273 641 Q HN 0.141 nan 8.270 nan 0.000 0.471 642 L N 4.010 125.326 121.223 0.155 0.000 2.410 642 L HA 0.329 4.670 4.340 0.002 0.000 0.273 642 L C 0.309 177.377 176.870 0.330 0.000 1.152 642 L CA 0.331 55.330 54.840 0.266 0.000 0.855 642 L CB 0.133 42.343 42.059 0.252 0.000 1.129 642 L HN 0.557 nan 8.230 nan 0.000 0.463 643 I N 4.289 125.103 120.570 0.407 0.000 2.499 643 I HA 0.167 4.338 4.170 0.002 0.000 0.288 643 I C -0.942 175.230 176.117 0.093 0.000 1.048 643 I CA -0.838 60.661 61.300 0.332 0.000 1.062 643 I CB 2.265 40.526 38.000 0.435 0.000 1.238 643 I HN 0.353 nan 8.210 nan 0.000 0.426 644 Y N 7.728 127.882 120.300 -0.244 0.000 2.383 644 Y HA 0.486 5.037 4.550 0.002 0.000 0.344 644 Y C -0.610 175.100 175.900 -0.317 0.000 0.986 644 Y CA -0.863 56.862 58.100 -0.626 0.000 1.175 644 Y CB 0.739 38.984 38.460 -0.358 0.000 1.152 644 Y HN 0.370 nan 8.280 nan 0.000 0.511 645 I N 10.419 130.640 120.570 -0.581 0.000 2.310 645 I HA 0.298 4.469 4.170 0.002 0.000 0.287 645 I C -2.102 173.514 176.117 -0.835 0.000 1.073 645 I CA -2.470 58.478 61.300 -0.586 0.000 1.216 645 I CB 0.591 38.341 38.000 -0.416 0.000 1.415 645 I HN 0.488 nan 8.210 nan 0.000 0.480 646 P HA 0.228 nan 4.420 nan 0.000 0.279 646 P C -0.182 176.873 177.300 -0.408 0.000 1.276 646 P CA -0.685 61.867 63.100 -0.913 0.000 0.801 646 P CB 0.933 32.226 31.700 -0.679 0.000 1.127 647 L N 1.581 122.658 121.223 -0.242 0.000 2.506 647 L HA 0.117 4.458 4.340 0.002 0.000 0.281 647 L C -1.552 175.254 176.870 -0.107 0.000 1.228 647 L CA -0.722 54.039 54.840 -0.132 0.000 0.850 647 L CB -0.931 41.096 42.059 -0.053 0.000 1.110 647 L HN 0.361 nan 8.230 nan 0.000 0.496 648 P HA 0.108 nan 4.420 nan 0.000 0.276 648 P C -1.290 175.991 177.300 -0.032 0.000 1.230 648 P CA -0.572 62.495 63.100 -0.055 0.000 0.776 648 P CB 0.678 32.358 31.700 -0.033 0.000 0.888 649 D N 0.839 121.216 120.400 -0.038 0.000 2.433 649 D HA 0.036 4.677 4.640 0.002 0.000 0.255 649 D C 1.086 177.366 176.300 -0.033 0.000 1.226 649 D CA -0.384 53.599 54.000 -0.028 0.000 1.015 649 D CB 0.346 41.130 40.800 -0.027 0.000 1.091 649 D HN 0.124 nan 8.370 nan 0.000 0.527 650 E N 0.003 120.181 120.200 -0.036 0.000 2.110 650 E HA -0.319 4.032 4.350 0.002 0.000 0.225 650 E C 1.787 178.359 176.600 -0.046 0.000 1.063 650 E CA 2.344 58.716 56.400 -0.047 0.000 0.906 650 E CB -0.308 29.368 29.700 -0.040 0.000 0.795 650 E HN 0.517 nan 8.360 nan 0.000 0.479 651 K N 0.105 120.483 120.400 -0.037 0.000 2.026 651 K HA -0.051 4.270 4.320 0.002 0.000 0.208 651 K C 2.457 179.036 176.600 -0.035 0.000 1.048 651 K CA 1.432 57.698 56.287 -0.034 0.000 0.929 651 K CB -0.290 32.193 32.500 -0.029 0.000 0.713 651 K HN -0.035 nan 8.250 nan 0.000 0.439 652 S N 1.076 116.754 115.700 -0.036 0.000 2.365 652 S HA -0.163 4.307 4.470 0.002 0.000 0.225 652 S C 1.870 176.451 174.600 -0.030 0.000 1.039 652 S CA 1.320 59.499 58.200 -0.035 0.000 1.033 652 S CB -0.238 62.936 63.200 -0.043 0.000 0.887 652 S HN 0.274 nan 8.310 nan 0.000 0.447 653 R N 0.437 120.917 120.500 -0.033 0.000 2.105 653 R HA -0.088 4.253 4.340 0.002 0.000 0.239 653 R C 2.198 178.478 176.300 -0.034 0.000 1.135 653 R CA 1.337 57.418 56.100 -0.032 0.000 0.967 653 R CB -0.715 29.554 30.300 -0.051 0.000 0.861 653 R HN 0.301 nan 8.270 nan 0.000 0.442 654 V N 1.041 120.931 119.914 -0.039 0.000 2.237 654 V HA -0.277 3.844 4.120 0.002 0.000 0.245 654 V C 2.540 178.621 176.094 -0.022 0.000 1.046 654 V CA 2.033 64.312 62.300 -0.035 0.000 1.007 654 V CB -0.952 30.850 31.823 -0.035 0.000 0.638 654 V HN 0.403 nan 8.190 nan 0.000 0.445 655 A N 0.052 122.860 122.820 -0.019 0.000 1.892 655 A HA -0.249 4.072 4.320 0.002 0.000 0.218 655 A C 2.205 179.787 177.584 -0.004 0.000 1.188 655 A CA 2.367 54.397 52.037 -0.011 0.000 0.631 655 A CB -0.728 18.263 19.000 -0.014 0.000 0.822 655 A HN 0.526 nan 8.150 nan 0.000 0.447 656 I N -0.586 119.981 120.570 -0.005 0.000 2.264 656 I HA -0.286 3.885 4.170 0.002 0.000 0.248 656 I C 2.406 178.534 176.117 0.019 0.000 1.111 656 I CA 1.228 62.531 61.300 0.005 0.000 1.382 656 I CB -0.317 37.687 38.000 0.006 0.000 1.060 656 I HN 0.323 nan 8.210 nan 0.000 0.418 657 L N 0.229 121.462 121.223 0.016 0.000 2.056 657 L HA -0.191 4.150 4.340 0.002 0.000 0.207 657 L C 2.622 179.511 176.870 0.032 0.000 1.078 657 L CA 1.365 56.225 54.840 0.033 0.000 0.749 657 L CB -0.522 41.543 42.059 0.009 0.000 0.901 657 L HN 0.147 nan 8.230 nan 0.000 0.433 658 K N 0.179 120.586 120.400 0.012 0.000 2.009 658 K HA -0.194 4.127 4.320 0.002 0.000 0.210 658 K C 2.242 178.855 176.600 0.021 0.000 1.049 658 K CA 1.531 57.825 56.287 0.013 0.000 0.929 658 K CB -0.419 32.083 32.500 0.003 0.000 0.714 658 K HN 0.275 nan 8.250 nan 0.000 0.440 659 A N 2.098 124.928 122.820 0.017 0.000 1.892 659 A HA -0.242 4.079 4.320 0.002 0.000 0.218 659 A C 1.847 179.443 177.584 0.019 0.000 1.188 659 A CA 2.126 54.173 52.037 0.017 0.000 0.631 659 A CB -0.666 18.342 19.000 0.013 0.000 0.822 659 A HN 0.281 nan 8.150 nan 0.000 0.447 660 N N -0.915 117.801 118.700 0.028 0.000 2.512 660 N HA 0.078 4.819 4.740 0.002 0.000 0.183 660 N C 0.989 176.526 175.510 0.045 0.000 1.073 660 N CA 0.680 53.750 53.050 0.034 0.000 0.911 660 N CB -0.085 38.432 38.487 0.049 0.000 0.964 660 N HN 0.513 nan 8.380 nan 0.000 0.447 661 L N -1.087 120.167 121.223 0.052 0.000 2.858 661 L HA 0.289 4.630 4.340 0.002 0.000 0.251 661 L C 1.727 178.623 176.870 0.042 0.000 1.149 661 L CA -0.131 54.748 54.840 0.064 0.000 0.955 661 L CB 0.294 42.417 42.059 0.106 0.000 1.289 661 L HN -0.057 nan 8.230 nan 0.000 0.542 662 R N 1.185 121.702 120.500 0.028 0.000 2.119 662 R HA -0.157 4.184 4.340 0.002 0.000 0.246 662 R C 0.803 177.113 176.300 0.016 0.000 1.146 662 R CA 1.414 57.525 56.100 0.019 0.000 0.962 662 R CB -0.024 30.283 30.300 0.013 0.000 0.863 662 R HN 0.236 nan 8.270 nan 0.000 0.442 663 K N 0.340 120.748 120.400 0.013 0.000 3.101 663 K HA 0.206 4.527 4.320 0.002 0.000 0.229 663 K C -0.833 175.774 176.600 0.011 0.000 1.232 663 K CA -0.099 56.193 56.287 0.008 0.000 1.210 663 K CB 1.218 33.717 32.500 -0.002 0.000 1.284 663 K HN -0.033 nan 8.250 nan 0.000 0.448 664 S N 1.281 116.994 115.700 0.022 0.000 2.546 664 S HA 0.351 4.822 4.470 0.002 0.000 0.274 664 S C -2.769 171.854 174.600 0.038 0.000 1.121 664 S CA -1.220 56.996 58.200 0.028 0.000 0.887 664 S CB 1.982 65.207 63.200 0.041 0.000 1.094 664 S HN 0.073 nan 8.310 nan 0.000 0.474 665 P HA 0.198 nan 4.420 nan 0.000 0.238 665 P C -0.395 176.947 177.300 0.070 0.000 1.794 665 P CA -0.424 62.702 63.100 0.043 0.000 1.088 665 P CB -0.522 31.197 31.700 0.031 0.000 1.923 666 V N 0.133 120.096 119.914 0.082 0.000 2.470 666 V HA 0.543 4.664 4.120 0.002 0.000 0.276 666 V C 0.702 176.850 176.094 0.090 0.000 1.040 666 V CA -1.460 60.911 62.300 0.118 0.000 1.008 666 V CB -0.170 31.713 31.823 0.100 0.000 0.990 666 V HN 0.469 nan 8.190 nan 0.000 0.477 667 A N 4.422 127.311 122.820 0.115 0.000 2.531 667 A HA 0.216 4.537 4.320 0.002 0.000 0.236 667 A C 1.320 178.929 177.584 0.042 0.000 1.062 667 A CA 0.204 52.288 52.037 0.078 0.000 0.760 667 A CB -0.049 19.009 19.000 0.095 0.000 0.995 667 A HN 1.010 nan 8.150 nan 0.000 0.501 668 K N 1.106 121.520 120.400 0.023 0.000 2.063 668 K HA -0.185 4.136 4.320 0.002 0.000 0.208 668 K C 1.431 178.025 176.600 -0.010 0.000 1.048 668 K CA 1.745 58.035 56.287 0.005 0.000 0.928 668 K CB -0.170 32.331 32.500 0.003 0.000 0.713 668 K HN 0.915 nan 8.250 nan 0.000 0.442 669 D N 1.368 121.761 120.400 -0.011 0.000 2.144 669 D HA -0.121 4.520 4.640 0.002 0.000 0.199 669 D C 0.597 176.867 176.300 -0.049 0.000 0.984 669 D CA 0.578 54.561 54.000 -0.028 0.000 0.834 669 D CB -0.679 40.106 40.800 -0.025 0.000 0.955 669 D HN -0.094 nan 8.370 nan 0.000 0.465 670 V N 2.227 122.114 119.914 -0.045 0.000 2.555 670 V HA -0.106 4.015 4.120 0.002 0.000 0.299 670 V C 0.254 176.262 176.094 -0.144 0.000 1.012 670 V CA 0.530 62.766 62.300 -0.106 0.000 1.180 670 V CB -0.039 31.705 31.823 -0.131 0.000 0.887 670 V HN 0.191 nan 8.190 nan 0.000 0.476 671 D N 5.137 125.453 120.400 -0.140 0.000 2.412 671 D HA 0.290 4.931 4.640 0.002 0.000 0.224 671 D C 0.692 176.949 176.300 -0.071 0.000 1.093 671 D CA -0.264 53.684 54.000 -0.086 0.000 0.850 671 D CB 1.218 41.980 40.800 -0.064 0.000 1.046 671 D HN 0.399 nan 8.370 nan 0.000 0.507 672 L N 2.707 123.870 121.223 -0.100 0.000 2.209 672 L HA 0.009 4.350 4.340 0.002 0.000 0.207 672 L C 1.770 178.613 176.870 -0.045 0.000 1.094 672 L CA 0.437 55.210 54.840 -0.111 0.000 0.790 672 L CB -0.081 41.907 42.059 -0.119 0.000 0.932 672 L HN 0.290 nan 8.230 nan 0.000 0.447 673 E N 0.105 120.298 120.200 -0.012 0.000 2.209 673 E HA -0.231 4.119 4.350 0.002 0.000 0.196 673 E C 1.715 178.328 176.600 0.022 0.000 0.993 673 E CA 1.229 57.628 56.400 -0.002 0.000 0.819 673 E CB -0.253 29.453 29.700 0.011 0.000 0.745 673 E HN 0.388 nan 8.360 nan 0.000 0.477 674 F N 0.156 120.052 119.950 -0.091 0.000 2.094 674 F HA 0.025 4.553 4.527 0.002 0.000 0.291 674 F C 1.865 177.604 175.800 -0.102 0.000 1.109 674 F CA 0.834 58.783 58.000 -0.086 0.000 1.221 674 F CB -0.303 38.648 39.000 -0.082 0.000 1.014 674 F HN -0.057 nan 8.300 nan 0.000 0.473 675 L N 0.219 121.413 121.223 -0.050 0.000 2.103 675 L HA -0.333 4.008 4.340 0.002 0.000 0.215 675 L C 2.629 179.344 176.870 -0.259 0.000 1.080 675 L CA 1.456 56.198 54.840 -0.164 0.000 0.764 675 L CB -0.866 41.133 42.059 -0.101 0.000 0.890 675 L HN 0.362 nan 8.230 nan 0.000 0.435 676 A N -0.767 121.935 122.820 -0.196 0.000 1.902 676 A HA -0.189 4.132 4.320 0.002 0.000 0.217 676 A C 2.182 179.626 177.584 -0.233 0.000 1.181 676 A CA 1.355 53.281 52.037 -0.184 0.000 0.623 676 A CB -0.262 18.670 19.000 -0.113 0.000 0.818 676 A HN 0.215 nan 8.150 nan 0.000 0.443 677 K N -0.751 119.475 120.400 -0.289 0.000 2.211 677 K HA 0.012 4.333 4.320 0.002 0.000 0.203 677 K C 1.574 177.952 176.600 -0.370 0.000 1.050 677 K CA 0.836 56.940 56.287 -0.305 0.000 0.945 677 K CB -0.386 31.918 32.500 -0.326 0.000 0.732 677 K HN 0.379 nan 8.250 nan 0.000 0.451 678 M N 0.876 120.179 119.600 -0.494 0.000 2.619 678 M HA -0.026 4.455 4.480 0.002 0.000 0.251 678 M C 0.302 176.359 176.300 -0.406 0.000 1.106 678 M CA 0.645 55.675 55.300 -0.450 0.000 1.086 678 M CB -0.798 31.518 32.600 -0.473 0.000 1.465 678 M HN 0.022 nan 8.290 nan 0.000 0.506 679 T N -2.293 111.992 114.554 -0.449 0.000 2.848 679 T HA 0.558 4.909 4.350 0.002 0.000 0.285 679 T C 0.450 175.024 174.700 -0.210 0.000 0.995 679 T CA -0.862 60.827 62.100 -0.685 0.000 0.970 679 T CB 2.502 70.744 68.868 -1.044 0.000 0.976 679 T HN -0.013 nan 8.240 nan 0.000 0.441 680 N N 2.090 120.861 118.700 0.119 0.000 3.189 680 N HA 0.238 4.979 4.740 0.002 0.000 0.204 680 N C 2.015 177.680 175.510 0.257 0.000 1.231 680 N CA 0.516 53.668 53.050 0.169 0.000 1.130 680 N CB -0.443 38.099 38.487 0.091 0.000 1.393 680 N HN 0.825 nan 8.380 nan 0.000 0.540 681 G N 0.886 109.819 108.800 0.221 0.000 2.842 681 G HA2 -0.094 3.867 3.960 0.002 0.000 0.203 681 G HA3 -0.094 3.867 3.960 0.002 0.000 0.203 681 G C -0.171 174.771 174.900 0.071 0.000 1.172 681 G CA 0.128 45.293 45.100 0.109 0.000 0.843 681 G HN 0.100 nan 8.290 nan 0.000 0.516 682 F N 1.810 121.755 119.950 -0.009 0.000 2.467 682 F HA 0.333 4.861 4.527 0.002 0.000 0.362 682 F C 1.248 177.035 175.800 -0.021 0.000 1.090 682 F CA -0.686 57.309 58.000 -0.008 0.000 1.202 682 F CB 1.075 40.070 39.000 -0.008 0.000 1.113 682 F HN 0.072 nan 8.300 nan 0.000 0.541 683 S N 1.712 117.453 115.700 0.069 0.000 2.713 683 S HA 0.529 5.000 4.470 0.002 0.000 0.283 683 S C 1.319 175.954 174.600 0.058 0.000 1.161 683 S CA -0.390 57.826 58.200 0.027 0.000 0.999 683 S CB 1.419 64.601 63.200 -0.030 0.000 1.039 683 S HN 0.772 nan 8.310 nan 0.000 0.548 684 G N 0.880 109.691 108.800 0.019 0.000 2.513 684 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 684 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 684 G C 1.546 176.470 174.900 0.039 0.000 1.160 684 G CA 1.117 46.232 45.100 0.025 0.000 0.767 684 G HN 1.171 nan 8.290 nan 0.000 0.571 685 A N 1.165 123.996 122.820 0.019 0.000 1.883 685 A HA -0.114 4.207 4.320 0.002 0.000 0.217 685 A C 2.115 179.722 177.584 0.038 0.000 1.186 685 A CA 2.198 54.246 52.037 0.019 0.000 0.624 685 A CB -0.557 18.445 19.000 0.004 0.000 0.822 685 A HN 0.325 nan 8.150 nan 0.000 0.444 686 D N -0.020 120.400 120.400 0.033 0.000 2.149 686 D HA -0.139 4.502 4.640 0.002 0.000 0.198 686 D C 1.939 178.378 176.300 0.232 0.000 0.990 686 D CA 1.186 55.217 54.000 0.052 0.000 0.839 686 D CB -0.348 40.367 40.800 -0.143 0.000 0.948 686 D HN 0.481 nan 8.370 nan 0.000 0.460 687 L N 0.607 121.976 121.223 0.244 0.000 2.005 687 L HA -0.139 4.202 4.340 0.002 0.000 0.207 687 L C 2.605 179.566 176.870 0.151 0.000 1.072 687 L CA 1.220 56.191 54.840 0.219 0.000 0.744 687 L CB -0.805 41.341 42.059 0.146 0.000 0.895 687 L HN -0.019 nan 8.230 nan 0.000 0.433 688 T N -0.879 113.736 114.554 0.101 0.000 2.685 688 T HA -0.294 4.057 4.350 0.002 0.000 0.268 688 T C 1.758 176.496 174.700 0.064 0.000 1.034 688 T CA 1.901 64.043 62.100 0.069 0.000 1.149 688 T CB -0.259 68.633 68.868 0.040 0.000 0.860 688 T HN 0.259 nan 8.240 nan 0.000 0.449 689 E N 0.963 121.207 120.200 0.073 0.000 2.118 689 E HA -0.087 4.264 4.350 0.002 0.000 0.195 689 E C 1.936 178.577 176.600 0.067 0.000 0.992 689 E CA 1.063 57.498 56.400 0.057 0.000 0.804 689 E CB -0.585 29.149 29.700 0.056 0.000 0.741 689 E HN 0.593 nan 8.360 nan 0.000 0.458 690 I N -0.114 120.531 120.570 0.125 0.000 2.076 690 I HA -0.410 3.761 4.170 0.002 0.000 0.237 690 I C 2.475 178.611 176.117 0.031 0.000 1.059 690 I CA 1.359 62.736 61.300 0.129 0.000 1.317 690 I CB -0.629 37.500 38.000 0.214 0.000 1.037 690 I HN 0.227 nan 8.210 nan 0.000 0.398 691 C N 0.234 119.573 119.300 0.065 0.000 2.363 691 C HA -0.273 4.188 4.460 0.002 0.000 0.274 691 C C 2.826 177.749 174.990 -0.112 0.000 1.183 691 C CA 1.135 60.137 59.018 -0.027 0.000 1.771 691 C CB -1.459 26.328 27.740 0.078 0.000 2.059 691 C HN 0.539 nan 8.230 nan 0.000 0.455 692 Q N -0.026 119.742 119.800 -0.054 0.000 2.112 692 Q HA -0.213 4.128 4.340 0.002 0.000 0.206 692 Q C 2.525 178.457 176.000 -0.114 0.000 0.987 692 Q CA 1.695 57.453 55.803 -0.074 0.000 0.858 692 Q CB -0.172 28.539 28.738 -0.044 0.000 0.905 692 Q HN 0.696 nan 8.270 nan 0.000 0.420 693 R N -0.193 120.242 120.500 -0.108 0.000 2.092 693 R HA -0.056 4.285 4.340 0.002 0.000 0.231 693 R C 2.303 178.496 176.300 -0.179 0.000 1.119 693 R CA 0.970 56.990 56.100 -0.133 0.000 0.970 693 R CB -0.406 29.836 30.300 -0.096 0.000 0.864 693 R HN 0.176 nan 8.270 nan 0.000 0.440 694 A N 1.289 123.955 122.820 -0.258 0.000 1.883 694 A HA -0.221 4.100 4.320 0.002 0.000 0.217 694 A C 2.457 179.818 177.584 -0.371 0.000 1.186 694 A CA 1.654 53.449 52.037 -0.405 0.000 0.624 694 A CB -1.046 17.397 19.000 -0.929 0.000 0.822 694 A HN 0.455 nan 8.150 nan 0.000 0.444 695 C N -0.833 118.287 119.300 -0.299 0.000 2.388 695 C HA -0.131 4.330 4.460 0.002 0.000 0.277 695 C C 2.721 177.577 174.990 -0.224 0.000 1.210 695 C CA 1.498 60.376 59.018 -0.234 0.000 1.743 695 C CB -1.151 26.497 27.740 -0.152 0.000 2.047 695 C HN 0.642 nan 8.230 nan 0.000 0.458 696 K N 0.142 120.434 120.400 -0.181 0.000 2.160 696 K HA -0.146 4.175 4.320 0.002 0.000 0.206 696 K C 1.812 178.312 176.600 -0.167 0.000 1.047 696 K CA 1.176 57.373 56.287 -0.150 0.000 0.930 696 K CB -0.250 32.171 32.500 -0.131 0.000 0.720 696 K HN 0.521 nan 8.250 nan 0.000 0.450 697 L N -0.018 121.079 121.223 -0.210 0.000 2.005 697 L HA -0.174 4.167 4.340 0.002 0.000 0.207 697 L C 2.564 179.225 176.870 -0.347 0.000 1.072 697 L CA 1.181 55.903 54.840 -0.197 0.000 0.744 697 L CB -0.601 41.399 42.059 -0.098 0.000 0.895 697 L HN 0.201 nan 8.230 nan 0.000 0.433 698 A N 0.392 122.785 122.820 -0.712 0.000 1.892 698 A HA -0.243 4.078 4.320 0.002 0.000 0.218 698 A C 2.189 179.622 177.584 -0.252 0.000 1.188 698 A CA 1.914 53.537 52.037 -0.690 0.000 0.631 698 A CB -0.826 17.812 19.000 -0.602 0.000 0.822 698 A HN 0.376 nan 8.150 nan 0.000 0.447 699 I N -0.996 119.459 120.570 -0.192 0.000 2.142 699 I HA -0.264 3.907 4.170 0.002 0.000 0.240 699 I C 2.733 178.804 176.117 -0.076 0.000 1.078 699 I CA 1.785 63.020 61.300 -0.108 0.000 1.343 699 I CB -0.342 37.601 38.000 -0.094 0.000 1.046 699 I HN 0.395 nan 8.210 nan 0.000 0.405 700 R N 0.863 121.315 120.500 -0.080 0.000 2.120 700 R HA -0.197 4.144 4.340 0.002 0.000 0.234 700 R C 2.099 178.387 176.300 -0.020 0.000 1.123 700 R CA 1.457 57.530 56.100 -0.046 0.000 0.975 700 R CB -0.173 30.099 30.300 -0.047 0.000 0.866 700 R HN 0.348 nan 8.270 nan 0.000 0.446 701 E N 0.165 120.356 120.200 -0.015 0.000 2.158 701 E HA -0.108 4.243 4.350 0.002 0.000 0.191 701 E C 1.735 178.355 176.600 0.034 0.000 0.982 701 E CA 1.045 57.474 56.400 0.048 0.000 0.823 701 E CB 0.108 29.911 29.700 0.172 0.000 0.766 701 E HN 0.330 nan 8.360 nan 0.000 0.468 702 S N 0.800 116.501 115.700 0.002 0.000 2.326 702 S HA -0.085 4.386 4.470 0.002 0.000 0.211 702 S C 2.143 176.743 174.600 -0.001 0.000 1.031 702 S CA 0.893 59.095 58.200 0.002 0.000 0.985 702 S CB -0.475 62.717 63.200 -0.014 0.000 0.961 702 S HN 0.230 nan 8.310 nan 0.000 0.436 703 I N 1.843 122.407 120.570 -0.011 0.000 2.367 703 I HA -0.249 3.922 4.170 0.002 0.000 0.256 703 I C 2.708 178.823 176.117 -0.003 0.000 1.132 703 I CA 1.846 63.141 61.300 -0.009 0.000 1.397 703 I CB -0.489 37.501 38.000 -0.015 0.000 1.074 703 I HN 0.579 nan 8.210 nan 0.000 0.435 704 E N 0.900 121.101 120.200 0.001 0.000 2.017 704 E HA -0.263 4.088 4.350 0.002 0.000 0.193 704 E C 2.356 178.961 176.600 0.008 0.000 0.997 704 E CA 1.994 58.398 56.400 0.006 0.000 0.804 704 E CB -0.021 29.687 29.700 0.013 0.000 0.757 704 E HN 0.543 nan 8.360 nan 0.000 0.448 705 S N 0.447 116.154 115.700 0.012 0.000 2.374 705 S HA -0.268 4.203 4.470 0.002 0.000 0.227 705 S C 1.744 176.349 174.600 0.008 0.000 1.037 705 S CA 1.663 59.871 58.200 0.012 0.000 1.024 705 S CB -0.523 62.687 63.200 0.016 0.000 0.861 705 S HN 0.345 nan 8.310 nan 0.000 0.456 706 E N 1.251 121.454 120.200 0.006 0.000 2.017 706 E HA -0.011 4.340 4.350 0.002 0.000 0.193 706 E C 0.991 177.592 176.600 0.003 0.000 0.997 706 E CA 0.973 57.375 56.400 0.003 0.000 0.804 706 E CB -0.329 29.372 29.700 0.001 0.000 0.757 706 E HN 0.484 nan 8.360 nan 0.000 0.448 729 P HA 0.776 nan 4.420 nan 0.000 0.270 729 P C -1.000 176.320 177.300 0.033 0.000 1.551 729 P CA 0.369 63.483 63.100 0.025 0.000 1.049 729 P CB 1.025 32.729 31.700 0.007 0.000 1.397 730 E N 2.372 122.607 120.200 0.058 0.000 2.274 730 E HA 0.288 4.639 4.350 0.002 0.000 0.269 730 E C -0.607 176.064 176.600 0.118 0.000 0.891 730 E CA -0.604 55.838 56.400 0.070 0.000 0.784 730 E CB 1.391 31.131 29.700 0.066 0.000 1.225 730 E HN 0.257 nan 8.360 nan 0.000 0.412 731 I N 4.284 124.919 120.570 0.109 0.000 2.578 731 I HA 0.088 4.259 4.170 0.002 0.000 0.286 731 I C 0.118 176.414 176.117 0.298 0.000 1.126 731 I CA 0.478 61.871 61.300 0.155 0.000 1.380 731 I CB -0.537 37.482 38.000 0.032 0.000 1.408 731 I HN 0.603 nan 8.210 nan 0.000 0.532 732 R N 5.710 126.465 120.500 0.425 0.000 2.939 732 R HA 0.519 4.859 4.340 0.002 0.000 0.254 732 R C 1.066 177.521 176.300 0.259 0.000 1.123 732 R CA -0.850 55.407 56.100 0.262 0.000 1.020 732 R CB 1.068 31.434 30.300 0.110 0.000 1.206 732 R HN 0.503 nan 8.270 nan 0.000 0.491 733 R N 0.635 121.230 120.500 0.158 0.000 2.196 733 R HA -0.280 4.061 4.340 0.002 0.000 0.244 733 R C 1.224 177.604 176.300 0.133 0.000 1.121 733 R CA 2.938 59.118 56.100 0.133 0.000 0.930 733 R CB -0.783 29.535 30.300 0.030 0.000 0.890 733 R HN 0.924 nan 8.270 nan 0.000 0.435 734 D N -1.411 118.989 120.400 -0.002 0.000 2.309 734 D HA -0.183 4.457 4.640 0.002 0.000 0.212 734 D C 1.527 177.824 176.300 -0.006 0.000 0.968 734 D CA 1.517 55.497 54.000 -0.034 0.000 0.882 734 D CB -0.574 40.153 40.800 -0.123 0.000 0.918 734 D HN 0.623 nan 8.370 nan 0.000 0.503 735 H N -0.561 118.557 119.070 0.079 0.000 2.333 735 H HA 0.022 4.579 4.556 0.001 0.000 0.302 735 H C 1.756 177.073 175.328 -0.019 0.000 1.075 735 H CA 1.023 57.074 56.048 0.004 0.000 1.348 735 H CB -0.169 29.554 29.762 -0.065 0.000 1.393 735 H HN 0.027 nan 8.280 nan 0.000 0.509 736 F N 1.504 121.558 119.950 0.174 0.000 2.102 736 F HA -0.182 4.345 4.527 0.001 0.000 0.298 736 F C 2.359 178.227 175.800 0.113 0.000 1.105 736 F CA 1.383 59.456 58.000 0.122 0.000 1.239 736 F CB -0.202 38.856 39.000 0.096 0.000 0.991 736 F HN 0.212 nan 8.300 nan 0.000 0.474 737 E N -0.227 120.145 120.200 0.287 0.000 2.033 737 E HA -0.267 4.084 4.350 0.002 0.000 0.199 737 E C 2.158 178.858 176.600 0.167 0.000 1.011 737 E CA 1.458 57.971 56.400 0.188 0.000 0.815 737 E CB -0.402 29.370 29.700 0.119 0.000 0.755 737 E HN 0.380 nan 8.360 nan 0.000 0.451 738 E N 0.194 120.488 120.200 0.156 0.000 2.268 738 E HA -0.114 4.237 4.350 0.002 0.000 0.195 738 E C 1.879 178.624 176.600 0.240 0.000 0.995 738 E CA 0.624 57.129 56.400 0.175 0.000 0.836 738 E CB 0.091 29.885 29.700 0.156 0.000 0.763 738 E HN 0.200 nan 8.360 nan 0.000 0.491 739 A N 0.647 123.580 122.820 0.189 0.000 1.929 739 A HA -0.112 4.209 4.320 0.002 0.000 0.216 739 A C 2.046 179.785 177.584 0.257 0.000 1.176 739 A CA 0.803 52.946 52.037 0.176 0.000 0.628 739 A CB -0.242 18.777 19.000 0.031 0.000 0.816 739 A HN 0.165 nan 8.150 nan 0.000 0.444 740 M N -0.217 119.521 119.600 0.229 0.000 2.358 740 M HA -0.040 4.441 4.480 0.002 0.000 0.264 740 M C 1.653 178.053 176.300 0.168 0.000 1.064 740 M CA 0.928 56.349 55.300 0.202 0.000 1.093 740 M CB -1.076 31.625 32.600 0.168 0.000 1.401 740 M HN 0.301 nan 8.290 nan 0.000 0.440 741 R N -0.785 119.806 120.500 0.150 0.000 2.328 741 R HA -0.061 4.280 4.340 0.002 0.000 0.207 741 R C 0.252 176.389 176.300 -0.272 0.000 1.056 741 R CA 0.770 56.829 56.100 -0.069 0.000 1.016 741 R CB -0.336 29.870 30.300 -0.156 0.000 0.872 741 R HN 0.327 nan 8.270 nan 0.000 0.471 742 F N -0.697 119.297 119.950 0.074 0.000 2.810 742 F HA 0.367 4.895 4.527 0.001 0.000 0.353 742 F C 0.389 176.242 175.800 0.089 0.000 1.227 742 F CA -0.719 57.320 58.000 0.065 0.000 1.210 742 F CB 0.416 39.444 39.000 0.046 0.000 1.039 742 F HN -0.211 nan 8.300 nan 0.000 0.509 743 A N 1.261 124.234 122.820 0.255 0.000 2.328 743 A HA 0.710 5.030 4.320 0.002 0.000 0.284 743 A C 0.418 178.129 177.584 0.210 0.000 1.160 743 A CA -0.366 51.856 52.037 0.309 0.000 0.818 743 A CB 0.642 19.907 19.000 0.441 0.000 1.087 743 A HN 0.223 nan 8.150 nan 0.000 0.504 744 R N 0.983 121.516 120.500 0.055 0.000 2.797 744 R HA 0.577 4.918 4.340 0.002 0.000 0.251 744 R C -0.667 175.320 176.300 -0.523 0.000 1.107 744 R CA -0.704 55.329 56.100 -0.113 0.000 1.084 744 R CB 1.383 31.642 30.300 -0.070 0.000 1.205 744 R HN 0.818 nan 8.270 nan 0.000 0.515 745 R N -0.196 120.043 120.500 -0.435 0.000 2.439 745 R HA 0.173 4.514 4.340 0.002 0.000 0.310 745 R C 1.146 177.281 176.300 -0.275 0.000 0.955 745 R CA -0.242 55.515 56.100 -0.571 0.000 0.853 745 R CB 1.783 31.856 30.300 -0.378 0.000 1.171 745 R HN 0.788 nan 8.270 nan 0.000 0.449 746 S N 1.210 116.769 115.700 -0.235 0.000 2.368 746 S HA -0.052 4.419 4.470 0.002 0.000 0.224 746 S C 0.984 175.553 174.600 -0.053 0.000 1.029 746 S CA 0.353 58.490 58.200 -0.105 0.000 0.988 746 S CB -0.039 63.119 63.200 -0.070 0.000 0.838 746 S HN 0.288 nan 8.310 nan 0.000 0.462 747 V N 3.026 122.909 119.914 -0.052 0.000 2.439 747 V HA 0.621 4.742 4.120 0.002 0.000 0.282 747 V C 0.411 176.512 176.094 0.012 0.000 1.039 747 V CA -0.635 61.674 62.300 0.015 0.000 0.913 747 V CB 1.002 32.846 31.823 0.036 0.000 0.983 747 V HN 0.549 nan 8.190 nan 0.000 0.460 748 S N 1.392 117.115 115.700 0.038 0.000 2.617 748 S HA 0.290 4.761 4.470 0.002 0.000 0.283 748 S C 0.741 175.369 174.600 0.046 0.000 1.189 748 S CA -0.208 58.010 58.200 0.030 0.000 1.036 748 S CB 1.442 64.656 63.200 0.023 0.000 1.014 748 S HN 0.787 nan 8.310 nan 0.000 0.522 749 D N 2.399 122.819 120.400 0.035 0.000 2.149 749 D HA -0.252 4.389 4.640 0.002 0.000 0.194 749 D C 1.478 177.793 176.300 0.025 0.000 1.001 749 D CA 1.764 55.785 54.000 0.034 0.000 0.849 749 D CB -0.675 40.140 40.800 0.025 0.000 0.939 749 D HN 0.619 nan 8.370 nan 0.000 0.449 750 N N 1.259 119.967 118.700 0.013 0.000 2.018 750 N HA -0.169 4.572 4.740 0.002 0.000 0.196 750 N C 1.269 176.765 175.510 -0.024 0.000 1.043 750 N CA 1.640 54.683 53.050 -0.010 0.000 0.856 750 N CB -0.473 38.008 38.487 -0.010 0.000 1.042 750 N HN 0.286 nan 8.380 nan 0.000 0.423 751 D N 1.388 121.798 120.400 0.016 0.000 2.116 751 D HA -0.117 4.524 4.640 0.002 0.000 0.193 751 D C 2.242 178.616 176.300 0.122 0.000 0.998 751 D CA 0.763 54.787 54.000 0.040 0.000 0.836 751 D CB -0.494 40.406 40.800 0.166 0.000 0.951 751 D HN 0.324 nan 8.370 nan 0.000 0.449 752 I N 0.846 121.523 120.570 0.178 0.000 2.163 752 I HA -0.278 3.893 4.170 0.002 0.000 0.243 752 I C 2.695 178.888 176.117 0.127 0.000 1.085 752 I CA 1.165 62.605 61.300 0.232 0.000 1.347 752 I CB -0.242 37.836 38.000 0.131 0.000 1.044 752 I HN -0.085 nan 8.210 nan 0.000 0.408 753 R N 0.922 121.430 120.500 0.013 0.000 2.094 753 R HA -0.218 4.123 4.340 0.002 0.000 0.239 753 R C 2.370 178.551 176.300 -0.199 0.000 1.137 753 R CA 1.735 57.797 56.100 -0.062 0.000 0.943 753 R CB -0.353 29.909 30.300 -0.063 0.000 0.850 753 R HN 0.340 nan 8.270 nan 0.000 0.433 754 K N -0.436 119.766 120.400 -0.330 0.000 2.074 754 K HA -0.214 4.107 4.320 0.002 0.000 0.209 754 K C 2.012 177.878 176.600 -1.223 0.000 1.048 754 K CA 1.906 57.727 56.287 -0.775 0.000 0.926 754 K CB -0.268 31.773 32.500 -0.765 0.000 0.713 754 K HN 0.248 nan 8.250 nan 0.000 0.444 755 Y N 1.462 121.440 120.300 -0.537 0.000 2.181 755 Y HA -0.203 4.349 4.550 0.003 0.000 0.288 755 Y C 2.353 178.102 175.900 -0.253 0.000 1.146 755 Y CA 0.959 58.906 58.100 -0.254 0.000 1.164 755 Y CB -0.065 38.505 38.460 0.184 0.000 0.982 755 Y HN 0.076 nan 8.280 nan 0.000 0.515 756 E N -0.014 120.147 120.200 -0.066 0.000 2.118 756 E HA -0.195 4.156 4.350 0.002 0.000 0.195 756 E C 2.100 178.625 176.600 -0.125 0.000 0.992 756 E CA 1.387 57.735 56.400 -0.087 0.000 0.804 756 E CB -0.501 29.182 29.700 -0.028 0.000 0.741 756 E HN 0.559 nan 8.360 nan 0.000 0.458 757 M N -0.046 119.428 119.600 -0.211 0.000 2.067 757 M HA -0.080 4.401 4.480 0.002 0.000 0.260 757 M C 2.553 178.831 176.300 -0.036 0.000 1.069 757 M CA 1.484 56.690 55.300 -0.158 0.000 1.117 757 M CB -1.443 31.021 32.600 -0.225 0.000 1.334 757 M HN 0.041 nan 8.290 nan 0.000 0.407 758 F N 1.369 121.275 119.950 -0.074 0.000 2.065 758 F HA -0.215 4.313 4.527 0.000 0.000 0.298 758 F C 2.881 178.610 175.800 -0.119 0.000 1.112 758 F CA 0.802 58.739 58.000 -0.104 0.000 1.212 758 F CB -0.890 38.059 39.000 -0.085 0.000 0.975 758 F HN 0.229 nan 8.300 nan 0.000 0.476 759 A N -0.493 122.368 122.820 0.067 0.000 2.024 759 A HA -0.255 4.066 4.320 0.002 0.000 0.220 759 A C 2.138 179.708 177.584 -0.023 0.000 1.164 759 A CA 1.802 53.805 52.037 -0.056 0.000 0.643 759 A CB -0.816 17.880 19.000 -0.507 0.000 0.806 759 A HN 0.525 nan 8.150 nan 0.000 0.451 760 Q N -0.587 119.201 119.800 -0.020 0.000 1.969 760 Q HA -0.154 4.187 4.340 0.002 0.000 0.198 760 Q C 2.431 178.435 176.000 0.007 0.000 0.978 760 Q CA 2.431 58.230 55.803 -0.005 0.000 0.830 760 Q CB -0.304 28.427 28.738 -0.012 0.000 0.896 760 Q HN 0.797 nan 8.270 nan 0.000 0.431 761 T N -0.556 114.002 114.554 0.007 0.000 2.708 761 T HA -0.146 4.205 4.350 0.002 0.000 0.266 761 T C 1.993 176.688 174.700 -0.008 0.000 1.037 761 T CA 1.364 63.465 62.100 0.001 0.000 1.146 761 T CB -0.653 68.215 68.868 0.001 0.000 0.865 761 T HN 0.267 nan 8.240 nan 0.000 0.435 762 L N 0.588 121.794 121.223 -0.027 0.000 2.127 762 L HA -0.025 4.316 4.340 0.002 0.000 0.211 762 L C 1.954 178.833 176.870 0.014 0.000 1.089 762 L CA 1.067 55.867 54.840 -0.067 0.000 0.757 762 L CB -0.446 41.465 42.059 -0.246 0.000 0.899 762 L HN 0.411 nan 8.230 nan 0.000 0.434 763 Q N 0.000 119.833 119.800 0.055 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 763 Q CA 0.000 55.854 55.803 0.086 0.000 1.022 763 Q CB 0.000 28.814 28.738 0.127 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481