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_N 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 0.000 177.605 177.584 0.036 0.000 1.274 463 A CA 0.000 52.054 52.037 0.028 0.000 0.836 463 A CB 0.000 19.015 19.000 0.025 0.000 0.831 464 L N 1.669 122.916 121.223 0.039 0.000 2.513 464 L HA 0.248 4.588 4.340 0.001 0.000 0.272 464 L C 1.098 177.989 176.870 0.035 0.000 1.187 464 L CA 0.300 55.167 54.840 0.045 0.000 0.895 464 L CB 0.194 42.282 42.059 0.048 0.000 1.147 464 L HN 0.530 nan 8.230 nan 0.000 0.483 465 R N 2.959 123.480 120.500 0.036 0.000 2.924 465 R HA -0.052 4.289 4.340 0.001 0.000 0.272 465 R C -0.294 176.017 176.300 0.019 0.000 1.012 465 R CA -0.327 55.789 56.100 0.027 0.000 1.171 465 R CB 0.431 30.749 30.300 0.029 0.000 1.086 465 R HN 0.709 nan 8.270 nan 0.000 0.489 466 E N 0.729 120.937 120.200 0.013 0.000 2.229 466 E HA 0.092 4.442 4.350 0.001 0.000 0.283 466 E C -1.132 175.466 176.600 -0.003 0.000 1.030 466 E CA 0.029 56.433 56.400 0.007 0.000 0.836 466 E CB 1.204 30.908 29.700 0.007 0.000 1.068 466 E HN 0.442 nan 8.360 nan 0.000 0.401 467 T N 4.129 118.677 114.554 -0.010 0.000 2.769 467 T HA 0.217 4.568 4.350 0.001 0.000 0.293 467 T C -0.460 174.222 174.700 -0.031 0.000 0.931 467 T CA -0.309 61.771 62.100 -0.032 0.000 1.139 467 T CB 0.238 69.081 68.868 -0.042 0.000 0.881 467 T HN 0.209 nan 8.240 nan 0.000 0.532 468 V N 6.033 125.927 119.914 -0.034 0.000 2.313 468 V HA 0.230 4.350 4.120 0.001 0.000 0.278 468 V C 0.393 176.475 176.094 -0.020 0.000 1.017 468 V CA -0.744 61.547 62.300 -0.016 0.000 0.823 468 V CB 1.174 32.999 31.823 0.004 0.000 1.010 468 V HN 0.705 nan 8.190 nan 0.000 0.443 469 V N 5.681 125.585 119.914 -0.016 0.000 2.924 469 V HA 0.470 4.591 4.120 0.001 0.000 0.305 469 V C 0.255 176.368 176.094 0.031 0.000 1.073 469 V CA -0.171 62.127 62.300 -0.004 0.000 1.098 469 V CB 1.019 32.838 31.823 -0.007 0.000 1.000 469 V HN 1.059 nan 8.190 nan 0.000 0.484 470 E N 1.665 121.905 120.200 0.068 0.000 2.416 470 E HA 0.610 4.961 4.350 0.001 0.000 0.280 470 E C -2.080 174.565 176.600 0.075 0.000 1.055 470 E CA -0.989 55.454 56.400 0.072 0.000 0.825 470 E CB 2.080 31.839 29.700 0.098 0.000 1.312 470 E HN 0.230 nan 8.360 nan 0.000 0.452 471 V N 1.002 120.931 119.914 0.026 0.000 2.370 471 V HA 0.356 4.476 4.120 0.001 0.000 0.283 471 V C -2.283 173.773 176.094 -0.064 0.000 1.023 471 V CA -1.911 60.385 62.300 -0.006 0.000 0.857 471 V CB 0.790 32.600 31.823 -0.020 0.000 0.985 471 V HN 0.584 nan 8.190 nan 0.000 0.443 472 P HA 0.063 nan 4.420 nan 0.000 0.265 472 P C 0.830 177.998 177.300 -0.220 0.000 1.222 472 P CA -0.088 62.843 63.100 -0.283 0.000 0.767 472 P CB 0.578 32.034 31.700 -0.407 0.000 0.801 473 Q N 3.144 122.824 119.800 -0.200 0.000 2.224 473 Q HA -0.048 4.293 4.340 0.001 0.000 0.203 473 Q C 0.437 176.334 176.000 -0.170 0.000 0.970 473 Q CA 1.162 56.875 55.803 -0.151 0.000 0.865 473 Q CB -0.480 28.187 28.738 -0.119 0.000 0.922 473 Q HN 0.347 nan 8.270 nan 0.000 0.445 474 V N 2.266 122.041 119.914 -0.231 0.000 2.532 474 V HA 0.487 4.608 4.120 0.001 0.000 0.295 474 V C -0.174 175.741 176.094 -0.297 0.000 1.041 474 V CA 0.265 62.426 62.300 -0.231 0.000 0.926 474 V CB 1.700 33.380 31.823 -0.237 0.000 0.992 474 V HN 0.611 nan 8.190 nan 0.000 0.457 475 T N 1.780 116.181 114.554 -0.255 0.000 2.883 475 T HA 0.383 4.733 4.350 0.001 0.000 0.284 475 T C 0.495 175.040 174.700 -0.258 0.000 1.041 475 T CA -0.348 61.550 62.100 -0.336 0.000 1.007 475 T CB 1.102 69.861 68.868 -0.182 0.000 1.220 475 T HN 0.659 nan 8.240 nan 0.000 0.552 476 W N 0.484 121.755 121.300 -0.049 0.000 2.350 476 W HA 0.010 4.670 4.660 0.001 0.000 0.289 476 W C 2.279 178.772 176.519 -0.042 0.000 1.215 476 W CA 0.814 58.132 57.345 -0.045 0.000 1.236 476 W CB -0.462 28.979 29.460 -0.031 0.000 1.130 476 W HN 0.810 nan 8.180 nan 0.000 0.541 477 E N 0.411 120.710 120.200 0.165 0.000 2.204 477 E HA -0.206 4.145 4.350 0.001 0.000 0.195 477 E C 0.918 177.547 176.600 0.048 0.000 0.990 477 E CA 1.596 58.050 56.400 0.090 0.000 0.821 477 E CB -0.364 29.367 29.700 0.052 0.000 0.750 477 E HN 0.447 nan 8.360 nan 0.000 0.477 478 D N 0.043 120.453 120.400 0.017 0.000 2.355 478 D HA 0.044 4.685 4.640 0.001 0.000 0.218 478 D C 0.095 176.394 176.300 -0.002 0.000 1.004 478 D CA 0.493 54.487 54.000 -0.010 0.000 0.880 478 D CB 0.278 41.048 40.800 -0.051 0.000 0.911 478 D HN 0.104 nan 8.370 nan 0.000 0.528 479 I N 1.306 121.895 120.570 0.031 0.000 2.328 479 I HA 0.274 4.445 4.170 0.001 0.000 0.287 479 I C 0.729 176.864 176.117 0.031 0.000 1.012 479 I CA -0.826 60.493 61.300 0.032 0.000 1.195 479 I CB 1.548 39.598 38.000 0.084 0.000 1.350 479 I HN -0.107 nan 8.210 nan 0.000 0.464 480 G N 4.346 113.149 108.800 0.005 0.000 2.358 480 G HA2 0.492 4.453 3.960 0.001 0.000 0.273 480 G HA3 0.492 4.453 3.960 0.001 0.000 0.273 480 G C 0.487 175.376 174.900 -0.019 0.000 1.215 480 G CA 0.537 45.635 45.100 -0.003 0.000 0.910 480 G HN 1.008 nan 8.290 nan 0.000 0.467 481 G N 1.339 110.125 108.800 -0.022 0.000 2.593 481 G HA2 -0.017 3.944 3.960 0.001 0.000 0.237 481 G HA3 -0.017 3.944 3.960 0.001 0.000 0.237 481 G C 0.538 175.407 174.900 -0.052 0.000 1.312 481 G CA -0.225 44.851 45.100 -0.040 0.000 0.896 481 G HN 1.809 nan 8.290 nan 0.000 0.574 482 L N -1.398 119.783 121.223 -0.071 0.000 3.717 482 L HA -0.200 4.141 4.340 0.001 0.000 0.411 482 L C 1.866 178.682 176.870 -0.090 0.000 1.233 482 L CA 1.109 55.897 54.840 -0.087 0.000 0.917 482 L CB -1.152 40.849 42.059 -0.096 0.000 1.902 482 L HN 0.707 nan 8.230 nan 0.000 0.894 483 E N 0.924 121.071 120.200 -0.088 0.000 2.058 483 E HA -0.194 4.157 4.350 0.001 0.000 0.194 483 E C 1.712 178.238 176.600 -0.124 0.000 0.997 483 E CA 1.771 58.103 56.400 -0.114 0.000 0.801 483 E CB -0.200 29.445 29.700 -0.091 0.000 0.746 483 E HN 0.789 nan 8.360 nan 0.000 0.450 484 D N 1.021 121.369 120.400 -0.087 0.000 2.133 484 D HA -0.179 4.462 4.640 0.001 0.000 0.192 484 D C 2.081 178.339 176.300 -0.069 0.000 1.001 484 D CA 2.314 56.273 54.000 -0.068 0.000 0.844 484 D CB -0.860 39.914 40.800 -0.042 0.000 0.944 484 D HN 0.313 nan 8.370 nan 0.000 0.447 485 V N -1.039 118.836 119.914 -0.065 0.000 2.453 485 V HA -0.111 4.010 4.120 0.001 0.000 0.247 485 V C 2.394 178.457 176.094 -0.051 0.000 1.048 485 V CA 1.194 63.478 62.300 -0.027 0.000 1.049 485 V CB -0.808 31.001 31.823 -0.023 0.000 0.672 485 V HN -0.055 nan 8.190 nan 0.000 0.457 486 K N 0.584 120.891 120.400 -0.156 0.000 2.044 486 K HA -0.223 4.097 4.320 0.001 0.000 0.210 486 K C 2.489 178.847 176.600 -0.403 0.000 1.049 486 K CA 2.337 58.382 56.287 -0.403 0.000 0.927 486 K CB -0.343 31.777 32.500 -0.634 0.000 0.713 486 K HN 0.526 nan 8.250 nan 0.000 0.443 487 R N 1.149 121.480 120.500 -0.282 0.000 2.070 487 R HA -0.156 4.185 4.340 0.001 0.000 0.233 487 R C 2.231 178.426 176.300 -0.174 0.000 1.137 487 R CA 1.509 57.479 56.100 -0.218 0.000 0.945 487 R CB -0.066 30.145 30.300 -0.149 0.000 0.845 487 R HN 0.075 nan 8.270 nan 0.000 0.430 488 E N 0.799 120.936 120.200 -0.106 0.000 2.085 488 E HA -0.213 4.138 4.350 0.001 0.000 0.194 488 E C 2.041 178.620 176.600 -0.036 0.000 0.994 488 E CA 1.287 57.652 56.400 -0.058 0.000 0.801 488 E CB -0.171 29.536 29.700 0.012 0.000 0.743 488 E HN 0.426 nan 8.360 nan 0.000 0.453 489 L N 0.375 121.613 121.223 0.024 0.000 2.017 489 L HA -0.236 4.104 4.340 0.001 0.000 0.208 489 L C 2.742 179.620 176.870 0.014 0.000 1.073 489 L CA 1.294 56.204 54.840 0.116 0.000 0.745 489 L CB -0.303 41.925 42.059 0.282 0.000 0.894 489 L HN 0.184 nan 8.230 nan 0.000 0.432 490 Q N -0.224 119.543 119.800 -0.056 0.000 2.061 490 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 490 Q C 1.971 177.739 176.000 -0.386 0.000 0.984 490 Q CA 1.778 57.519 55.803 -0.104 0.000 0.846 490 Q CB -0.148 28.533 28.738 -0.095 0.000 0.902 490 Q HN 0.533 nan 8.270 nan 0.000 0.421 491 E N 0.210 120.037 120.200 -0.621 0.000 2.331 491 E HA -0.165 4.185 4.350 0.001 0.000 0.199 491 E C 1.706 178.117 176.600 -0.314 0.000 1.008 491 E CA 0.642 56.502 56.400 -0.900 0.000 0.843 491 E CB 0.021 29.386 29.700 -0.558 0.000 0.761 491 E HN 0.374 nan 8.360 nan 0.000 0.507 492 L N -0.216 120.900 121.223 -0.179 0.000 2.463 492 L HA -0.001 4.340 4.340 0.001 0.000 0.219 492 L C 2.094 178.800 176.870 -0.274 0.000 1.088 492 L CA 0.212 54.993 54.840 -0.098 0.000 0.849 492 L CB 0.387 42.445 42.059 -0.002 0.000 1.012 492 L HN 0.107 nan 8.230 nan 0.000 0.468 493 V N -5.494 114.241 119.914 -0.300 0.000 2.996 493 V HA 0.094 4.215 4.120 0.001 0.000 0.235 493 V C 2.026 178.041 176.094 -0.131 0.000 1.205 493 V CA -0.208 61.870 62.300 -0.370 0.000 1.225 493 V CB -0.165 31.374 31.823 -0.474 0.000 0.995 493 V HN 0.139 nan 8.190 nan 0.000 0.484 494 Q N 0.357 120.164 119.800 0.012 0.000 1.967 494 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 494 Q C 2.292 178.469 176.000 0.295 0.000 0.985 494 Q CA 2.610 58.525 55.803 0.186 0.000 0.839 494 Q CB -0.715 28.235 28.738 0.353 0.000 0.906 494 Q HN 0.810 nan 8.270 nan 0.000 0.423 495 Y N 1.111 121.469 120.300 0.097 0.000 2.114 495 Y HA -0.196 4.355 4.550 0.002 0.000 0.282 495 Y C -0.173 175.673 175.900 -0.090 0.000 1.165 495 Y CA 0.879 59.121 58.100 0.235 0.000 1.148 495 Y CB -1.546 37.162 38.460 0.414 0.000 0.972 495 Y HN 0.274 nan 8.280 nan 0.000 0.504 496 P HA -0.165 nan 4.420 nan 0.000 0.216 496 P C 1.760 178.832 177.300 -0.379 0.000 1.150 496 P CA 1.439 63.938 63.100 -1.002 0.000 0.837 496 P CB -0.099 31.151 31.700 -0.751 0.000 0.786 497 V N 0.141 119.951 119.914 -0.173 0.000 2.446 497 V HA -0.070 4.050 4.120 0.001 0.000 0.244 497 V C 2.010 178.068 176.094 -0.060 0.000 1.039 497 V CA 1.745 63.990 62.300 -0.091 0.000 1.045 497 V CB -0.732 31.054 31.823 -0.061 0.000 0.681 497 V HN 0.005 nan 8.190 nan 0.000 0.459 498 E N -1.392 118.791 120.200 -0.030 0.000 2.479 498 E HA 0.099 4.449 4.350 0.001 0.000 0.193 498 E C 0.177 176.553 176.600 -0.373 0.000 1.049 498 E CA 0.141 56.455 56.400 -0.142 0.000 0.870 498 E CB 0.187 29.826 29.700 -0.100 0.000 0.944 498 E HN 0.662 nan 8.360 nan 0.000 0.492 499 H N -1.161 117.927 119.070 0.030 0.000 2.779 499 H HA 0.142 4.699 4.556 0.001 0.000 0.230 499 H C -2.075 173.340 175.328 0.146 0.000 1.365 499 H CA -1.327 54.773 56.048 0.087 0.000 1.086 499 H CB 0.809 30.644 29.762 0.121 0.000 2.038 499 H HN 0.089 nan 8.280 nan 0.000 0.558 500 P HA -0.180 nan 4.420 nan 0.000 0.219 500 P C 1.495 178.910 177.300 0.191 0.000 1.146 500 P CA 1.381 64.543 63.100 0.103 0.000 0.808 500 P CB 0.289 32.005 31.700 0.027 0.000 0.779 501 D N 0.547 121.042 120.400 0.159 0.000 2.116 501 D HA -0.213 4.428 4.640 0.001 0.000 0.193 501 D C 1.516 177.917 176.300 0.168 0.000 0.998 501 D CA 1.660 55.740 54.000 0.133 0.000 0.836 501 D CB -0.928 39.925 40.800 0.089 0.000 0.951 501 D HN 0.112 nan 8.370 nan 0.000 0.449 502 K N -0.634 119.924 120.400 0.264 0.000 2.148 502 K HA 0.068 4.389 4.320 0.001 0.000 0.204 502 K C 2.044 178.829 176.600 0.308 0.000 1.050 502 K CA 0.615 57.055 56.287 0.256 0.000 0.942 502 K CB -0.386 32.277 32.500 0.271 0.000 0.724 502 K HN 0.182 nan 8.250 nan 0.000 0.446 503 F N -0.383 119.681 119.950 0.189 0.000 2.234 503 F HA -0.094 4.433 4.527 0.001 0.000 0.296 503 F C 1.526 177.411 175.800 0.141 0.000 1.089 503 F CA 0.298 58.408 58.000 0.184 0.000 1.343 503 F CB 0.012 39.100 39.000 0.147 0.000 1.040 503 F HN -0.091 nan 8.300 nan 0.000 0.498 504 L N 0.302 121.691 121.223 0.277 0.000 2.093 504 L HA -0.146 4.195 4.340 0.001 0.000 0.208 504 L C 2.074 178.985 176.870 0.069 0.000 1.085 504 L CA 1.576 56.505 54.840 0.148 0.000 0.755 504 L CB -1.054 41.070 42.059 0.108 0.000 0.904 504 L HN -0.008 nan 8.230 nan 0.000 0.435 505 K N -1.038 119.370 120.400 0.014 0.000 2.002 505 K HA -0.139 4.182 4.320 0.001 0.000 0.209 505 K C 1.905 178.369 176.600 -0.226 0.000 1.048 505 K CA 1.590 57.778 56.287 -0.164 0.000 0.930 505 K CB -0.292 32.014 32.500 -0.323 0.000 0.714 505 K HN 0.109 nan 8.250 nan 0.000 0.438 506 F N -0.604 119.338 119.950 -0.012 0.000 2.710 506 F HA 0.095 4.622 4.527 0.001 0.000 0.298 506 F C 1.777 177.568 175.800 -0.015 0.000 1.137 506 F CA 0.867 58.846 58.000 -0.036 0.000 1.444 506 F CB 0.394 39.337 39.000 -0.094 0.000 1.111 506 F HN 0.320 nan 8.300 nan 0.000 0.580 507 G N 0.773 109.669 108.800 0.160 0.000 2.729 507 G HA2 -0.362 3.598 3.960 0.001 0.000 0.216 507 G HA3 -0.362 3.598 3.960 0.001 0.000 0.216 507 G C 0.665 175.649 174.900 0.140 0.000 1.252 507 G CA -0.062 45.113 45.100 0.125 0.000 0.751 507 G HN 0.334 nan 8.290 nan 0.000 0.527 508 M N 2.690 122.367 119.600 0.128 0.000 2.255 508 M HA 0.482 4.963 4.480 0.001 0.000 0.356 508 M C 0.531 176.962 176.300 0.218 0.000 1.338 508 M CA 1.055 56.427 55.300 0.120 0.000 0.962 508 M CB 0.156 32.787 32.600 0.051 0.000 1.877 508 M HN 0.686 nan 8.290 nan 0.000 0.463 509 T N 2.213 116.888 114.554 0.203 0.000 2.907 509 T HA 0.771 5.122 4.350 0.001 0.000 0.284 509 T C -2.261 172.592 174.700 0.254 0.000 1.004 509 T CA -1.468 60.773 62.100 0.235 0.000 1.063 509 T CB 0.712 69.670 68.868 0.149 0.000 0.992 509 T HN 0.630 nan 8.240 nan 0.000 0.483 510 P HA 0.338 nan 4.420 nan 0.000 0.277 510 P C -0.481 176.931 177.300 0.187 0.000 1.276 510 P CA -0.755 62.484 63.100 0.232 0.000 0.788 510 P CB 0.264 32.000 31.700 0.060 0.000 1.114 511 S N -1.255 114.571 115.700 0.210 0.000 2.565 511 S HA 0.336 4.807 4.470 0.001 0.000 0.290 511 S C 0.714 175.503 174.600 0.314 0.000 1.150 511 S CA -0.861 57.472 58.200 0.222 0.000 1.058 511 S CB 1.634 64.963 63.200 0.214 0.000 1.032 511 S HN 0.248 nan 8.310 nan 0.000 0.510 512 K N 0.959 121.477 120.400 0.196 0.000 2.211 512 K HA 0.157 4.477 4.320 0.001 0.000 0.203 512 K C 1.013 177.571 176.600 -0.070 0.000 1.050 512 K CA 0.871 57.248 56.287 0.150 0.000 0.945 512 K CB -0.234 32.306 32.500 0.068 0.000 0.732 512 K HN 0.842 nan 8.250 nan 0.000 0.451 513 G N -0.428 108.267 108.800 -0.174 0.000 2.441 513 G HA2 0.419 4.380 3.960 0.001 0.000 0.294 513 G HA3 0.419 4.380 3.960 0.001 0.000 0.294 513 G C -1.849 172.878 174.900 -0.289 0.000 1.393 513 G CA -0.676 44.056 45.100 -0.612 0.000 0.796 513 G HN -0.114 nan 8.290 nan 0.000 0.494 514 V N 0.181 119.887 119.914 -0.347 0.000 3.012 514 V HA 0.641 4.762 4.120 0.001 0.000 0.307 514 V C -0.957 174.977 176.094 -0.267 0.000 1.166 514 V CA -0.727 61.438 62.300 -0.224 0.000 0.974 514 V CB 2.138 33.814 31.823 -0.245 0.000 1.040 514 V HN 0.777 nan 8.190 nan 0.000 0.428 515 L N 4.389 125.526 121.223 -0.144 0.000 2.343 515 L HA 0.615 4.956 4.340 0.001 0.000 0.278 515 L C -1.276 175.653 176.870 0.099 0.000 0.996 515 L CA -0.338 54.475 54.840 -0.045 0.000 0.831 515 L CB 1.134 43.229 42.059 0.059 0.000 1.232 515 L HN 0.580 nan 8.230 nan 0.000 0.413 516 F N 5.155 125.238 119.950 0.221 0.000 2.420 516 F HA 0.318 4.846 4.527 0.001 0.000 0.352 516 F C -0.003 175.951 175.800 0.257 0.000 1.108 516 F CA -0.767 57.346 58.000 0.188 0.000 1.162 516 F CB 0.701 39.798 39.000 0.161 0.000 1.118 516 F HN 0.428 nan 8.300 nan 0.000 0.510 517 Y N 0.886 121.416 120.300 0.382 0.000 2.570 517 Y HA 0.977 5.528 4.550 0.002 0.000 0.345 517 Y C -0.302 175.807 175.900 0.350 0.000 1.014 517 Y CA -1.402 56.895 58.100 0.328 0.000 1.063 517 Y CB 2.009 40.650 38.460 0.302 0.000 1.272 517 Y HN 0.776 nan 8.280 nan 0.000 0.477 518 G N 0.991 109.987 108.800 0.327 0.000 2.321 518 G HA2 0.357 4.317 3.960 0.001 0.000 0.298 518 G HA3 0.357 4.317 3.960 0.001 0.000 0.298 518 G C -3.568 171.115 174.900 -0.362 0.000 1.385 518 G CA -1.266 43.791 45.100 -0.071 0.000 0.856 518 G HN 0.531 nan 8.290 nan 0.000 0.584 519 P HA 0.334 nan 4.420 nan 0.000 0.272 519 P C -2.733 174.472 177.300 -0.158 0.000 1.240 519 P CA -1.081 61.692 63.100 -0.545 0.000 0.791 519 P CB 0.180 31.598 31.700 -0.469 0.000 0.978 520 P HA 0.167 nan 4.420 nan 0.000 0.276 520 P C 0.649 177.943 177.300 -0.010 0.000 1.230 520 P CA 0.884 63.999 63.100 0.025 0.000 0.776 520 P CB -0.036 31.702 31.700 0.063 0.000 0.888 521 G N 1.856 110.654 108.800 -0.005 0.000 2.204 521 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 521 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 521 G C 0.377 175.252 174.900 -0.042 0.000 1.062 521 G CA -0.141 44.951 45.100 -0.014 0.000 0.798 521 G HN 0.585 nan 8.290 nan 0.000 0.496 522 C N -0.535 118.724 119.300 -0.068 0.000 3.491 522 C HA 0.653 5.114 4.460 0.001 0.000 0.298 522 C C 1.949 176.864 174.990 -0.126 0.000 1.424 522 C CA 0.404 59.356 59.018 -0.110 0.000 1.772 522 C CB -0.256 27.382 27.740 -0.171 0.000 2.447 522 C HN 2.174 nan 8.230 nan 0.000 0.670 523 G N 1.494 110.234 108.800 -0.099 0.000 2.135 523 G HA2 -0.200 3.761 3.960 0.001 0.000 0.183 523 G HA3 -0.200 3.761 3.960 0.001 0.000 0.183 523 G C 0.780 175.580 174.900 -0.167 0.000 1.004 523 G CA 0.286 45.317 45.100 -0.116 0.000 0.677 523 G HN 0.476 nan 8.290 nan 0.000 0.512 524 K N -0.515 119.815 120.400 -0.118 0.000 2.097 524 K HA -0.068 4.253 4.320 0.001 0.000 0.206 524 K C 2.561 179.177 176.600 0.028 0.000 1.049 524 K CA 1.842 58.081 56.287 -0.080 0.000 0.933 524 K CB -0.162 32.422 32.500 0.140 0.000 0.717 524 K HN 0.367 nan 8.250 nan 0.000 0.442 525 T N 1.788 116.364 114.554 0.036 0.000 2.812 525 T HA -0.021 4.330 4.350 0.001 0.000 0.264 525 T C 1.824 176.390 174.700 -0.223 0.000 1.042 525 T CA 0.762 62.807 62.100 -0.091 0.000 1.140 525 T CB -0.070 68.823 68.868 0.042 0.000 0.870 525 T HN 0.097 nan 8.240 nan 0.000 0.445 526 L N 0.575 121.701 121.223 -0.161 0.000 2.012 526 L HA -0.085 4.256 4.340 0.001 0.000 0.210 526 L C 2.515 179.258 176.870 -0.212 0.000 1.073 526 L CA 1.332 56.058 54.840 -0.190 0.000 0.748 526 L CB -0.755 41.227 42.059 -0.130 0.000 0.891 526 L HN 0.257 nan 8.230 nan 0.000 0.431 527 L N -0.208 120.917 121.223 -0.164 0.000 2.046 527 L HA -0.198 4.142 4.340 0.001 0.000 0.208 527 L C 2.909 179.772 176.870 -0.011 0.000 1.077 527 L CA 1.182 55.975 54.840 -0.077 0.000 0.747 527 L CB -0.668 41.260 42.059 -0.218 0.000 0.896 527 L HN 0.254 nan 8.230 nan 0.000 0.432 528 A N -0.154 122.648 122.820 -0.029 0.000 1.933 528 A HA -0.227 4.094 4.320 0.001 0.000 0.218 528 A C 2.321 179.817 177.584 -0.147 0.000 1.175 528 A CA 1.779 53.808 52.037 -0.014 0.000 0.628 528 A CB -0.273 18.401 19.000 -0.543 0.000 0.814 528 A HN 0.317 nan 8.150 nan 0.000 0.444 529 K N -0.650 119.493 120.400 -0.428 0.000 2.021 529 K HA 0.138 4.458 4.320 0.001 0.000 0.205 529 K C 2.398 178.689 176.600 -0.516 0.000 1.047 529 K CA 0.865 56.727 56.287 -0.709 0.000 0.943 529 K CB -0.320 31.677 32.500 -0.838 0.000 0.725 529 K HN 0.372 nan 8.250 nan 0.000 0.439 530 A N 1.551 124.056 122.820 -0.525 0.000 1.903 530 A HA -0.236 4.085 4.320 0.001 0.000 0.219 530 A C 2.145 179.194 177.584 -0.892 0.000 1.191 530 A CA 1.706 53.271 52.037 -0.787 0.000 0.638 530 A CB -0.670 17.755 19.000 -0.959 0.000 0.823 530 A HN 0.322 nan 8.150 nan 0.000 0.451 531 I N -0.173 120.056 120.570 -0.567 0.000 2.163 531 I HA -0.209 3.962 4.170 0.001 0.000 0.243 531 I C 2.640 178.693 176.117 -0.107 0.000 1.085 531 I CA 1.551 62.736 61.300 -0.191 0.000 1.347 531 I CB -0.594 37.508 38.000 0.171 0.000 1.044 531 I HN 0.311 nan 8.210 nan 0.000 0.408 532 A N 0.271 123.045 122.820 -0.077 0.000 1.908 532 A HA -0.328 3.993 4.320 0.001 0.000 0.218 532 A C 2.201 179.732 177.584 -0.089 0.000 1.181 532 A CA 2.338 54.371 52.037 -0.006 0.000 0.627 532 A CB -1.405 17.662 19.000 0.111 0.000 0.818 532 A HN 0.716 nan 8.150 nan 0.000 0.445 533 N N -0.543 118.029 118.700 -0.213 0.000 2.188 533 N HA -0.203 4.538 4.740 0.001 0.000 0.184 533 N C 1.668 177.076 175.510 -0.170 0.000 1.018 533 N CA 1.640 54.566 53.050 -0.208 0.000 0.858 533 N CB -0.227 38.084 38.487 -0.294 0.000 0.989 533 N HN 0.517 nan 8.380 nan 0.000 0.426 534 E N 0.358 120.426 120.200 -0.220 0.000 2.031 534 E HA -0.124 4.227 4.350 0.001 0.000 0.193 534 E C 1.090 177.702 176.600 0.019 0.000 0.994 534 E CA 1.484 57.842 56.400 -0.069 0.000 0.800 534 E CB -0.666 29.073 29.700 0.067 0.000 0.752 534 E HN 0.452 nan 8.360 nan 0.000 0.447 535 C N 1.559 120.869 119.300 0.018 0.000 2.503 535 C HA 0.067 4.528 4.460 0.001 0.000 0.285 535 C C 0.178 175.174 174.990 0.010 0.000 1.473 535 C CA 0.091 59.126 59.018 0.028 0.000 1.708 535 C CB -1.506 26.248 27.740 0.023 0.000 1.638 535 C HN 0.448 nan 8.230 nan 0.000 0.585 536 Q N -0.903 118.891 119.800 -0.010 0.000 2.439 536 Q HA -0.219 4.122 4.340 0.001 0.000 0.325 536 Q C 0.049 176.048 176.000 -0.001 0.000 1.372 536 Q CA 1.180 56.974 55.803 -0.014 0.000 0.909 536 Q CB -1.490 27.244 28.738 -0.006 0.000 1.167 536 Q HN 0.826 nan 8.270 nan 0.000 0.418 537 A N 0.323 123.147 122.820 0.006 0.000 2.346 537 A HA 0.743 5.064 4.320 0.001 0.000 0.313 537 A C 0.334 177.947 177.584 0.049 0.000 1.140 537 A CA -0.698 51.356 52.037 0.030 0.000 0.826 537 A CB 0.928 19.955 19.000 0.046 0.000 1.332 537 A HN 0.234 nan 8.150 nan 0.000 0.457 538 N N -0.486 118.249 118.700 0.058 0.000 2.424 538 N HA 0.466 5.207 4.740 0.001 0.000 0.257 538 N C -1.467 174.132 175.510 0.149 0.000 1.250 538 N CA 0.450 53.548 53.050 0.080 0.000 0.946 538 N CB 0.880 39.392 38.487 0.040 0.000 1.175 538 N HN 0.523 nan 8.380 nan 0.000 0.477 539 F N 1.162 121.088 119.950 -0.040 0.000 2.585 539 F HA 0.517 5.045 4.527 0.001 0.000 0.319 539 F C -1.244 174.525 175.800 -0.051 0.000 1.165 539 F CA -0.732 57.240 58.000 -0.046 0.000 0.949 539 F CB 0.726 39.688 39.000 -0.063 0.000 1.218 539 F HN 0.276 nan 8.300 nan 0.000 0.453 540 I N 4.624 124.816 120.570 -0.630 0.000 2.404 540 I HA 0.382 4.553 4.170 0.001 0.000 0.293 540 I C -0.482 175.162 176.117 -0.789 0.000 0.992 540 I CA -0.776 60.197 61.300 -0.545 0.000 1.149 540 I CB 2.039 39.807 38.000 -0.387 0.000 1.315 540 I HN 0.582 nan 8.210 nan 0.000 0.446 541 S N 7.357 122.759 115.700 -0.497 0.000 2.566 541 S HA 0.614 5.085 4.470 0.001 0.000 0.324 541 S C -0.796 173.658 174.600 -0.242 0.000 1.081 541 S CA -0.486 57.536 58.200 -0.297 0.000 1.105 541 S CB 0.314 63.563 63.200 0.082 0.000 0.981 541 S HN 0.398 nan 8.310 nan 0.000 0.464 542 I N 5.406 125.740 120.570 -0.393 0.000 2.321 542 I HA 0.405 4.576 4.170 0.001 0.000 0.291 542 I C 0.469 176.493 176.117 -0.156 0.000 0.998 542 I CA -0.069 61.077 61.300 -0.257 0.000 1.227 542 I CB 1.393 39.204 38.000 -0.315 0.000 1.368 542 I HN 0.617 nan 8.210 nan 0.000 0.466 543 K N 3.216 123.587 120.400 -0.048 0.000 2.632 543 K HA 0.519 4.840 4.320 0.001 0.000 0.267 543 K C 1.304 177.916 176.600 0.019 0.000 1.028 543 K CA -0.384 55.895 56.287 -0.013 0.000 1.045 543 K CB 0.288 32.807 32.500 0.031 0.000 1.400 543 K HN 0.620 nan 8.250 nan 0.000 0.522 544 G N 1.041 109.857 108.800 0.026 0.000 2.433 544 G HA2 -0.135 3.826 3.960 0.001 0.000 0.216 544 G HA3 -0.135 3.826 3.960 0.001 0.000 0.216 544 G C -1.158 173.775 174.900 0.055 0.000 1.186 544 G CA 0.752 45.870 45.100 0.030 0.000 0.779 544 G HN 0.392 nan 8.290 nan 0.000 0.543 545 P HA -0.019 nan 4.420 nan 0.000 0.220 545 P C 1.511 178.876 177.300 0.110 0.000 1.148 545 P CA 1.361 64.521 63.100 0.100 0.000 0.803 545 P CB 0.107 31.859 31.700 0.087 0.000 0.782 546 E N -0.158 120.091 120.200 0.083 0.000 2.047 546 E HA -0.157 4.194 4.350 0.001 0.000 0.191 546 E C 1.859 178.521 176.600 0.103 0.000 0.987 546 E CA 0.949 57.399 56.400 0.084 0.000 0.799 546 E CB -0.702 29.032 29.700 0.057 0.000 0.752 546 E HN 0.078 nan 8.360 nan 0.000 0.449 547 L N 0.564 121.844 121.223 0.094 0.000 2.013 547 L HA -0.259 4.082 4.340 0.001 0.000 0.212 547 L C 2.673 179.608 176.870 0.107 0.000 1.073 547 L CA 1.220 56.112 54.840 0.087 0.000 0.753 547 L CB -0.511 41.573 42.059 0.041 0.000 0.890 547 L HN 0.268 nan 8.230 nan 0.000 0.432 548 L N -0.950 120.338 121.223 0.108 0.000 2.131 548 L HA -0.206 4.135 4.340 0.001 0.000 0.210 548 L C 2.627 179.669 176.870 0.287 0.000 1.092 548 L CA 1.358 56.289 54.840 0.150 0.000 0.759 548 L CB -0.649 41.526 42.059 0.193 0.000 0.903 548 L HN 0.316 nan 8.230 nan 0.000 0.435 549 T N -0.468 114.242 114.554 0.260 0.000 2.684 549 T HA -0.245 4.105 4.350 0.001 0.000 0.267 549 T C 1.874 176.690 174.700 0.194 0.000 1.036 549 T CA 1.523 63.774 62.100 0.250 0.000 1.148 549 T CB -0.171 68.792 68.868 0.158 0.000 0.863 549 T HN 0.252 nan 8.240 nan 0.000 0.436 550 M N -0.847 118.845 119.600 0.153 0.000 2.229 550 M HA -0.043 4.438 4.480 0.001 0.000 0.264 550 M C 2.108 178.476 176.300 0.114 0.000 1.063 550 M CA 1.349 56.719 55.300 0.117 0.000 1.114 550 M CB -0.227 32.438 32.600 0.109 0.000 1.387 550 M HN 0.386 nan 8.290 nan 0.000 0.420 551 W N 0.426 121.694 121.300 -0.054 0.000 2.408 551 W HA -0.144 4.516 4.660 -0.001 0.000 0.311 551 W C 1.692 178.142 176.519 -0.114 0.000 1.190 551 W CA 1.425 58.682 57.345 -0.146 0.000 1.321 551 W CB -0.505 28.784 29.460 -0.286 0.000 1.143 551 W HN 0.043 nan 8.180 nan 0.000 0.501 552 F N 0.476 120.390 119.950 -0.060 0.000 2.134 552 F HA -0.000 4.527 4.527 0.000 0.000 0.299 552 F C 2.556 178.227 175.800 -0.215 0.000 1.097 552 F CA 1.896 59.759 58.000 -0.229 0.000 1.264 552 F CB -1.303 37.680 39.000 -0.028 0.000 1.001 552 F HN -0.008 nan 8.300 nan 0.000 0.479 553 G N -1.153 107.696 108.800 0.083 0.000 2.985 553 G HA2 0.006 3.967 3.960 0.001 0.000 0.209 553 G HA3 0.006 3.967 3.960 0.001 0.000 0.209 553 G C 0.479 175.358 174.900 -0.035 0.000 1.165 553 G CA 0.137 45.249 45.100 0.020 0.000 0.776 553 G HN 0.394 nan 8.290 nan 0.000 0.541 554 E N -0.266 119.877 120.200 -0.094 0.000 2.539 554 E HA -0.210 4.140 4.350 0.001 0.000 0.253 554 E C 0.388 176.970 176.600 -0.031 0.000 1.145 554 E CA 0.611 56.955 56.400 -0.093 0.000 0.738 554 E CB -1.625 28.016 29.700 -0.100 0.000 1.308 554 E HN 0.614 nan 8.360 nan 0.000 0.409 555 S N -0.243 115.458 115.700 0.000 0.000 2.438 555 S HA 0.152 4.623 4.470 0.001 0.000 0.227 555 S C 0.975 175.596 174.600 0.036 0.000 1.265 555 S CA -0.508 57.704 58.200 0.019 0.000 1.265 555 S CB 0.493 63.710 63.200 0.028 0.000 0.987 555 S HN 0.323 nan 8.310 nan 0.000 0.502 556 E N 1.386 121.606 120.200 0.033 0.000 2.427 556 E HA -0.015 4.336 4.350 0.001 0.000 0.196 556 E C 1.552 178.177 176.600 0.043 0.000 1.028 556 E CA 0.868 57.296 56.400 0.046 0.000 0.864 556 E CB -0.531 29.193 29.700 0.040 0.000 0.813 556 E HN 0.641 nan 8.360 nan 0.000 0.514 557 A N 2.023 124.862 122.820 0.031 0.000 2.024 557 A HA -0.237 4.084 4.320 0.001 0.000 0.220 557 A C 1.795 179.409 177.584 0.050 0.000 1.164 557 A CA 1.671 53.726 52.037 0.030 0.000 0.643 557 A CB -0.962 18.050 19.000 0.019 0.000 0.806 557 A HN 0.317 nan 8.150 nan 0.000 0.451 558 N N -0.359 118.376 118.700 0.058 0.000 2.513 558 N HA -0.065 4.676 4.740 0.001 0.000 0.187 558 N C 1.189 176.766 175.510 0.112 0.000 1.056 558 N CA 0.985 54.079 53.050 0.073 0.000 0.907 558 N CB -0.241 38.287 38.487 0.068 0.000 0.954 558 N HN 0.308 nan 8.380 nan 0.000 0.445 559 V N 0.329 120.322 119.914 0.131 0.000 2.515 559 V HA -0.184 3.937 4.120 0.001 0.000 0.250 559 V C 2.327 178.601 176.094 0.300 0.000 1.058 559 V CA 1.324 63.759 62.300 0.225 0.000 1.064 559 V CB -0.399 31.534 31.823 0.183 0.000 0.675 559 V HN 0.300 nan 8.190 nan 0.000 0.461 560 R N 0.473 121.074 120.500 0.169 0.000 2.083 560 R HA -0.211 4.129 4.340 0.001 0.000 0.237 560 R C 2.442 178.844 176.300 0.170 0.000 1.137 560 R CA 2.014 58.200 56.100 0.144 0.000 0.951 560 R CB -0.431 29.908 30.300 0.066 0.000 0.851 560 R HN 0.526 nan 8.270 nan 0.000 0.434 561 E N 0.837 121.109 120.200 0.122 0.000 2.038 561 E HA -0.228 4.123 4.350 0.001 0.000 0.195 561 E C 1.981 178.636 176.600 0.092 0.000 1.000 561 E CA 1.976 58.430 56.400 0.090 0.000 0.803 561 E CB -0.210 29.527 29.700 0.062 0.000 0.750 561 E HN 0.503 nan 8.360 nan 0.000 0.448 562 I N 0.010 120.642 120.570 0.104 0.000 2.194 562 I HA -0.292 3.879 4.170 0.001 0.000 0.246 562 I C 2.399 178.501 176.117 -0.025 0.000 1.093 562 I CA 1.305 62.617 61.300 0.020 0.000 1.355 562 I CB -0.390 37.624 38.000 0.024 0.000 1.046 562 I HN 0.054 nan 8.210 nan 0.000 0.413 563 F N 0.902 120.881 119.950 0.050 0.000 2.163 563 F HA -0.189 4.339 4.527 0.001 0.000 0.297 563 F C 2.266 178.082 175.800 0.026 0.000 1.094 563 F CA 1.360 59.388 58.000 0.047 0.000 1.290 563 F CB -0.399 38.634 39.000 0.055 0.000 1.017 563 F HN 0.069 nan 8.300 nan 0.000 0.483 564 D N 0.422 120.939 120.400 0.195 0.000 2.156 564 D HA -0.267 4.374 4.640 0.001 0.000 0.190 564 D C 2.092 178.425 176.300 0.054 0.000 0.998 564 D CA 1.550 55.612 54.000 0.104 0.000 0.842 564 D CB -0.656 40.191 40.800 0.077 0.000 0.974 564 D HN 0.107 nan 8.370 nan 0.000 0.447 565 K N 0.406 120.822 120.400 0.026 0.000 2.228 565 K HA -0.187 4.134 4.320 0.001 0.000 0.205 565 K C 1.800 178.383 176.600 -0.028 0.000 1.045 565 K CA 1.542 57.825 56.287 -0.006 0.000 0.931 565 K CB -0.078 32.407 32.500 -0.024 0.000 0.727 565 K HN 0.126 nan 8.250 nan 0.000 0.458 566 A N 0.351 123.142 122.820 -0.049 0.000 1.935 566 A HA -0.036 4.285 4.320 0.001 0.000 0.214 566 A C 2.068 179.648 177.584 -0.008 0.000 1.178 566 A CA 0.992 52.984 52.037 -0.076 0.000 0.640 566 A CB -0.374 18.519 19.000 -0.178 0.000 0.825 566 A HN 0.304 nan 8.150 nan 0.000 0.447 567 R N -0.426 120.097 120.500 0.038 0.000 2.081 567 R HA -0.159 4.181 4.340 0.001 0.000 0.235 567 R C 2.444 178.768 176.300 0.040 0.000 1.131 567 R CA 1.639 57.776 56.100 0.062 0.000 0.960 567 R CB -0.203 30.152 30.300 0.091 0.000 0.856 567 R HN 0.648 nan 8.270 nan 0.000 0.436 568 Q N 0.111 119.930 119.800 0.031 0.000 2.230 568 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 568 Q C 0.989 176.997 176.000 0.014 0.000 0.963 568 Q CA 1.623 57.440 55.803 0.022 0.000 0.866 568 Q CB 0.166 28.916 28.738 0.020 0.000 0.931 568 Q HN 0.384 nan 8.270 nan 0.000 0.452 569 A N 0.350 123.174 122.820 0.007 0.000 2.337 569 A HA 0.514 4.835 4.320 0.001 0.000 0.227 569 A C 0.805 178.397 177.584 0.012 0.000 1.259 569 A CA 0.365 52.405 52.037 0.005 0.000 0.870 569 A CB -0.295 18.700 19.000 -0.008 0.000 0.927 569 A HN 0.387 nan 8.150 nan 0.000 0.497 570 A N 1.492 124.323 122.820 0.020 0.000 2.540 570 A HA 0.475 4.795 4.320 0.001 0.000 0.239 570 A C -2.222 175.377 177.584 0.024 0.000 1.061 570 A CA -0.669 51.386 52.037 0.028 0.000 0.758 570 A CB -0.419 18.602 19.000 0.037 0.000 0.991 570 A HN 0.299 nan 8.150 nan 0.000 0.502 571 P HA 0.440 nan 4.420 nan 0.000 0.280 571 P C -0.867 176.459 177.300 0.043 0.000 1.244 571 P CA -0.281 62.840 63.100 0.036 0.000 0.784 571 P CB 0.833 32.549 31.700 0.027 0.000 0.913 572 C N 3.690 123.025 119.300 0.058 0.000 2.701 572 C HA 0.468 4.929 4.460 0.001 0.000 0.336 572 C C -0.508 174.534 174.990 0.087 0.000 1.123 572 C CA -0.579 58.469 59.018 0.051 0.000 1.326 572 C CB 0.919 28.662 27.740 0.005 0.000 1.833 572 C HN 0.567 nan 8.230 nan 0.000 0.473 573 V N 6.869 126.849 119.914 0.109 0.000 2.364 573 V HA 0.657 4.778 4.120 0.001 0.000 0.272 573 V C -0.543 175.495 176.094 -0.094 0.000 1.036 573 V CA -0.249 62.127 62.300 0.126 0.000 0.880 573 V CB 1.123 33.112 31.823 0.277 0.000 0.991 573 V HN 0.801 nan 8.190 nan 0.000 0.460 574 L N 7.406 128.540 121.223 -0.149 0.000 2.276 574 L HA 0.647 4.987 4.340 0.001 0.000 0.286 574 L C -0.823 175.855 176.870 -0.320 0.000 1.061 574 L CA -0.214 54.404 54.840 -0.370 0.000 0.807 574 L CB 1.039 42.841 42.059 -0.428 0.000 1.177 574 L HN 0.791 nan 8.230 nan 0.000 0.429 575 F N 6.205 125.739 119.950 -0.692 0.000 2.577 575 F HA 0.498 5.026 4.527 0.002 0.000 0.344 575 F C -1.523 173.987 175.800 -0.484 0.000 1.145 575 F CA -0.974 56.762 58.000 -0.440 0.000 0.996 575 F CB 0.746 39.555 39.000 -0.319 0.000 1.248 575 F HN 0.323 nan 8.300 nan 0.000 0.447 576 F N 5.059 124.645 119.950 -0.608 0.000 2.377 576 F HA 0.225 4.753 4.527 0.002 0.000 0.360 576 F C 0.461 175.783 175.800 -0.796 0.000 1.147 576 F CA -0.553 57.112 58.000 -0.559 0.000 1.170 576 F CB 0.299 39.122 39.000 -0.296 0.000 1.339 576 F HN 0.492 nan 8.300 nan 0.000 0.552 577 D N 1.700 121.595 120.400 -0.842 0.000 2.354 577 D HA 0.129 4.770 4.640 0.001 0.000 0.247 577 D C 0.073 176.286 176.300 -0.146 0.000 1.138 577 D CA -0.002 53.672 54.000 -0.545 0.000 0.958 577 D CB 0.603 41.176 40.800 -0.377 0.000 1.144 577 D HN 0.599 nan 8.370 nan 0.000 0.458 578 E N 0.154 120.329 120.200 -0.042 0.000 2.328 578 E HA -0.232 4.118 4.350 0.001 0.000 0.233 578 E C 0.958 177.542 176.600 -0.026 0.000 1.219 578 E CA -0.082 56.316 56.400 -0.002 0.000 0.717 578 E CB -1.083 28.623 29.700 0.010 0.000 1.210 578 E HN 0.533 nan 8.360 nan 0.000 0.381 579 L N -0.041 121.161 121.223 -0.035 0.000 2.351 579 L HA -0.213 4.128 4.340 0.001 0.000 0.220 579 L C 1.747 178.564 176.870 -0.088 0.000 1.127 579 L CA 2.164 56.967 54.840 -0.062 0.000 0.786 579 L CB -0.280 41.744 42.059 -0.058 0.000 0.914 579 L HN 0.377 nan 8.230 nan 0.000 0.443 580 D N -3.460 116.897 120.400 -0.071 0.000 2.363 580 D HA -0.071 4.570 4.640 0.001 0.000 0.214 580 D C 1.839 178.067 176.300 -0.121 0.000 1.093 580 D CA 0.614 54.556 54.000 -0.098 0.000 0.837 580 D CB 0.149 40.910 40.800 -0.064 0.000 0.948 580 D HN 0.136 nan 8.370 nan 0.000 0.507 581 S N 0.341 115.973 115.700 -0.113 0.000 2.406 581 S HA -0.081 4.390 4.470 0.001 0.000 0.228 581 S C 1.874 176.339 174.600 -0.225 0.000 1.020 581 S CA 0.201 58.331 58.200 -0.117 0.000 0.965 581 S CB -0.608 62.554 63.200 -0.063 0.000 0.798 581 S HN 0.322 nan 8.310 nan 0.000 0.488 582 I N 2.194 122.569 120.570 -0.324 0.000 2.252 582 I HA -0.093 4.077 4.170 0.001 0.000 0.245 582 I C 3.072 178.846 176.117 -0.571 0.000 1.102 582 I CA 0.981 61.910 61.300 -0.617 0.000 1.385 582 I CB -0.677 36.867 38.000 -0.759 0.000 1.064 582 I HN 0.426 nan 8.210 nan 0.000 0.414 583 A N 0.948 123.549 122.820 -0.365 0.000 1.851 583 A HA -0.257 4.064 4.320 0.001 0.000 0.216 583 A C 2.352 179.797 177.584 -0.233 0.000 1.195 583 A CA 1.772 53.643 52.037 -0.276 0.000 0.622 583 A CB -0.613 18.268 19.000 -0.198 0.000 0.831 583 A HN 0.252 nan 8.150 nan 0.000 0.444 584 K N -0.677 119.614 120.400 -0.182 0.000 2.052 584 K HA -0.248 4.073 4.320 0.001 0.000 0.215 584 K C 2.270 178.786 176.600 -0.139 0.000 1.053 584 K CA 1.577 57.789 56.287 -0.126 0.000 0.934 584 K CB -0.443 32.007 32.500 -0.084 0.000 0.717 584 K HN 0.484 nan 8.250 nan 0.000 0.450 585 A N 1.859 124.546 122.820 -0.220 0.000 1.972 585 A HA -0.180 4.141 4.320 0.001 0.000 0.219 585 A C 1.819 179.293 177.584 -0.183 0.000 1.169 585 A CA 1.416 53.337 52.037 -0.193 0.000 0.635 585 A CB -0.439 18.359 19.000 -0.337 0.000 0.810 585 A HN 0.437 nan 8.150 nan 0.000 0.446 586 R N -1.594 118.728 120.500 -0.296 0.000 2.320 586 R HA 0.340 4.681 4.340 0.001 0.000 0.211 586 R C 1.096 177.361 176.300 -0.058 0.000 0.931 586 R CA 0.828 56.842 56.100 -0.143 0.000 1.071 586 R CB -0.186 30.000 30.300 -0.190 0.000 1.025 586 R HN 0.584 nan 8.270 nan 0.000 0.495 587 G N -0.304 108.458 108.800 -0.062 0.000 2.705 587 G HA2 -0.094 3.867 3.960 0.001 0.000 0.193 587 G HA3 -0.094 3.867 3.960 0.001 0.000 0.193 587 G C 0.708 175.580 174.900 -0.047 0.000 1.015 587 G CA -0.293 44.787 45.100 -0.033 0.000 0.743 587 G HN 0.693 nan 8.290 nan 0.000 0.476 588 G N 1.758 110.512 108.800 -0.077 0.000 2.565 588 G HA2 -0.311 3.650 3.960 0.001 0.000 0.295 588 G HA3 -0.311 3.650 3.960 0.001 0.000 0.295 588 G C 1.178 176.038 174.900 -0.065 0.000 1.165 588 G CA 1.292 46.345 45.100 -0.079 0.000 0.977 588 G HN 1.517 nan 8.290 nan 0.000 0.546 589 N N 1.484 120.154 118.700 -0.049 0.000 2.049 589 N HA -0.229 4.512 4.740 0.001 0.000 0.198 589 N C 2.446 177.937 175.510 -0.032 0.000 1.030 589 N CA 3.190 56.218 53.050 -0.037 0.000 0.870 589 N CB -0.900 37.578 38.487 -0.016 0.000 1.045 589 N HN 1.085 nan 8.380 nan 0.000 0.434 590 I N -3.408 117.148 120.570 -0.025 0.000 2.270 590 I HA 0.287 4.458 4.170 0.001 0.000 0.239 590 I C 1.443 177.545 176.117 -0.025 0.000 1.080 590 I CA 0.789 62.077 61.300 -0.020 0.000 1.383 590 I CB -0.901 37.093 38.000 -0.010 0.000 1.097 590 I HN 0.336 nan 8.210 nan 0.000 0.420 591 G N 1.951 110.735 108.800 -0.027 0.000 2.627 591 G HA2 -0.155 3.805 3.960 0.001 0.000 0.214 591 G HA3 -0.155 3.805 3.960 0.001 0.000 0.214 591 G C -0.861 174.031 174.900 -0.013 0.000 1.331 591 G CA 0.011 45.092 45.100 -0.032 0.000 0.891 591 G HN 0.796 nan 8.290 nan 0.000 0.539 592 D N -0.722 119.672 120.400 -0.010 0.000 2.570 592 D HA 0.577 5.217 4.640 0.001 0.000 0.266 592 D C 1.844 178.146 176.300 0.003 0.000 1.182 592 D CA 0.736 54.742 54.000 0.009 0.000 1.088 592 D CB -0.061 40.757 40.800 0.031 0.000 1.186 592 D HN 1.229 nan 8.370 nan 0.000 0.618 593 G N -0.700 108.107 108.800 0.011 0.000 2.433 593 G HA2 0.068 4.028 3.960 0.001 0.000 0.216 593 G HA3 0.068 4.028 3.960 0.001 0.000 0.216 593 G C 0.927 175.825 174.900 -0.003 0.000 1.186 593 G CA 1.074 46.177 45.100 0.005 0.000 0.779 593 G HN 0.631 nan 8.290 nan 0.000 0.543 594 G N -0.561 108.238 108.800 -0.001 0.000 2.588 594 G HA2 0.489 4.449 3.960 0.001 0.000 0.278 594 G HA3 0.489 4.449 3.960 0.001 0.000 0.278 594 G C 0.594 175.481 174.900 -0.021 0.000 1.307 594 G CA 0.114 45.210 45.100 -0.008 0.000 1.016 594 G HN 0.520 nan 8.290 nan 0.000 0.503 595 G N -1.771 107.013 108.800 -0.026 0.000 2.494 595 G HA2 0.472 4.432 3.960 0.001 0.000 0.270 595 G HA3 0.472 4.432 3.960 0.001 0.000 0.270 595 G C 1.334 176.202 174.900 -0.053 0.000 1.423 595 G CA 0.587 45.664 45.100 -0.039 0.000 1.055 595 G HN 1.007 nan 8.290 nan 0.000 0.536 596 A N -0.863 121.918 122.820 -0.064 0.000 2.015 596 A HA 0.450 4.771 4.320 0.001 0.000 0.219 596 A C 1.814 179.346 177.584 -0.088 0.000 1.163 596 A CA 1.503 53.489 52.037 -0.085 0.000 0.646 596 A CB -0.874 18.072 19.000 -0.091 0.000 0.806 596 A HN 1.498 nan 8.150 nan 0.000 0.448 597 A N 0.698 123.478 122.820 -0.068 0.000 2.531 597 A HA 0.427 4.748 4.320 0.001 0.000 0.236 597 A C -0.065 177.488 177.584 -0.052 0.000 1.062 597 A CA 0.542 52.542 52.037 -0.061 0.000 0.760 597 A CB -0.189 18.785 19.000 -0.044 0.000 0.995 597 A HN 0.716 nan 8.150 nan 0.000 0.501 598 D N -1.023 119.346 120.400 -0.051 0.000 2.655 598 D HA 0.377 5.018 4.640 0.001 0.000 0.229 598 D C 0.747 177.062 176.300 0.024 0.000 1.229 598 D CA -0.657 53.340 54.000 -0.006 0.000 0.807 598 D CB 0.851 41.589 40.800 -0.103 0.000 1.514 598 D HN 0.484 nan 8.370 nan 0.000 0.444 599 R N 0.612 121.178 120.500 0.109 0.000 2.105 599 R HA -0.114 4.227 4.340 0.001 0.000 0.239 599 R C 0.914 177.243 176.300 0.048 0.000 1.135 599 R CA 1.325 57.469 56.100 0.073 0.000 0.967 599 R CB -0.945 29.405 30.300 0.083 0.000 0.861 599 R HN 0.329 nan 8.270 nan 0.000 0.442 600 V N 1.654 121.615 119.914 0.079 0.000 2.302 600 V HA -0.147 3.974 4.120 0.001 0.000 0.243 600 V C 2.537 178.604 176.094 -0.045 0.000 1.036 600 V CA 1.159 63.482 62.300 0.037 0.000 1.020 600 V CB -0.315 31.550 31.823 0.070 0.000 0.657 600 V HN 0.211 nan 8.190 nan 0.000 0.453 601 I N 1.113 121.630 120.570 -0.088 0.000 2.286 601 I HA -0.231 3.940 4.170 0.001 0.000 0.248 601 I C 2.348 178.385 176.117 -0.133 0.000 1.115 601 I CA 1.907 63.118 61.300 -0.149 0.000 1.392 601 I CB -1.709 36.196 38.000 -0.159 0.000 1.065 601 I HN 0.445 nan 8.210 nan 0.000 0.418 602 N N 0.882 119.528 118.700 -0.091 0.000 2.104 602 N HA -0.270 4.471 4.740 0.001 0.000 0.190 602 N C 1.874 177.327 175.510 -0.095 0.000 1.024 602 N CA 1.413 54.412 53.050 -0.084 0.000 0.853 602 N CB -0.013 38.441 38.487 -0.056 0.000 1.008 602 N HN 0.177 nan 8.380 nan 0.000 0.424 603 Q N 0.569 120.321 119.800 -0.079 0.000 2.030 603 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 603 Q C 1.934 177.850 176.000 -0.140 0.000 0.986 603 Q CA 1.534 57.286 55.803 -0.084 0.000 0.843 603 Q CB -0.418 28.298 28.738 -0.036 0.000 0.904 603 Q HN 0.508 nan 8.270 nan 0.000 0.420 604 I N 0.084 120.568 120.570 -0.143 0.000 2.185 604 I HA -0.346 3.825 4.170 0.001 0.000 0.246 604 I C 2.090 178.060 176.117 -0.244 0.000 1.088 604 I CA 1.298 62.482 61.300 -0.194 0.000 1.347 604 I CB -0.635 37.148 38.000 -0.361 0.000 1.041 604 I HN 0.266 nan 8.210 nan 0.000 0.415 605 L N 0.085 121.189 121.223 -0.198 0.000 2.056 605 L HA -0.161 4.179 4.340 0.001 0.000 0.207 605 L C 2.724 179.482 176.870 -0.186 0.000 1.078 605 L CA 1.680 56.418 54.840 -0.171 0.000 0.749 605 L CB -1.132 40.848 42.059 -0.131 0.000 0.901 605 L HN 0.297 nan 8.230 nan 0.000 0.433 606 T N -1.211 113.234 114.554 -0.182 0.000 2.652 606 T HA -0.174 4.177 4.350 0.001 0.000 0.267 606 T C 1.617 176.152 174.700 -0.274 0.000 1.039 606 T CA 1.004 62.997 62.100 -0.179 0.000 1.153 606 T CB -0.266 68.516 68.868 -0.142 0.000 0.863 606 T HN 0.185 nan 8.240 nan 0.000 0.428 607 E N 0.430 120.376 120.200 -0.423 0.000 2.501 607 E HA 0.005 4.356 4.350 0.001 0.000 0.203 607 E C 1.591 177.672 176.600 -0.866 0.000 1.072 607 E CA 0.525 56.474 56.400 -0.751 0.000 0.885 607 E CB -0.235 28.710 29.700 -1.260 0.000 0.813 607 E HN 0.534 nan 8.360 nan 0.000 0.556 608 M N -0.719 118.592 119.600 -0.481 0.000 2.393 608 M HA -0.005 4.476 4.480 0.001 0.000 0.270 608 M C 0.584 176.804 176.300 -0.134 0.000 1.127 608 M CA 0.216 55.361 55.300 -0.259 0.000 1.104 608 M CB 0.656 33.170 32.600 -0.143 0.000 1.523 608 M HN -0.200 nan 8.290 nan 0.000 0.546 609 D N 0.327 120.641 120.400 -0.143 0.000 2.120 609 D HA 0.007 4.647 4.640 0.001 0.000 0.202 609 D C 1.796 178.050 176.300 -0.076 0.000 0.972 609 D CA 1.615 55.562 54.000 -0.087 0.000 0.837 609 D CB -0.422 40.327 40.800 -0.084 0.000 0.989 609 D HN 0.497 nan 8.370 nan 0.000 0.469 610 G N -0.147 108.590 108.800 -0.106 0.000 2.598 610 G HA2 -0.107 3.854 3.960 0.001 0.000 0.215 610 G HA3 -0.107 3.854 3.960 0.001 0.000 0.215 610 G C 0.785 175.650 174.900 -0.058 0.000 1.131 610 G CA -0.121 44.931 45.100 -0.079 0.000 0.785 610 G HN 0.137 nan 8.290 nan 0.000 0.539 611 M N 2.360 121.920 119.600 -0.067 0.000 2.135 611 M HA 0.254 4.735 4.480 0.001 0.000 0.345 611 M C 0.239 176.557 176.300 0.031 0.000 1.340 611 M CA -0.165 55.135 55.300 -0.001 0.000 1.162 611 M CB 0.581 33.203 32.600 0.036 0.000 1.570 611 M HN 0.060 nan 8.290 nan 0.000 0.454 612 S N 3.051 118.772 115.700 0.035 0.000 2.575 612 S HA -0.063 4.407 4.470 0.001 0.000 0.295 612 S C 1.568 176.202 174.600 0.057 0.000 1.267 612 S CA 0.600 58.824 58.200 0.039 0.000 1.074 612 S CB 0.457 63.679 63.200 0.035 0.000 0.829 612 S HN 0.879 nan 8.310 nan 0.000 0.497 613 T N 4.144 118.732 114.554 0.056 0.000 2.802 613 T HA -0.144 4.207 4.350 0.001 0.000 0.269 613 T C 1.276 176.017 174.700 0.069 0.000 1.062 613 T CA 1.739 63.882 62.100 0.071 0.000 1.133 613 T CB -0.259 68.650 68.868 0.068 0.000 0.852 613 T HN 0.760 nan 8.240 nan 0.000 0.485 614 K N 0.311 120.744 120.400 0.055 0.000 2.404 614 K HA 0.145 4.465 4.320 0.001 0.000 0.194 614 K C 0.997 177.624 176.600 0.046 0.000 1.023 614 K CA -0.102 56.212 56.287 0.046 0.000 1.094 614 K CB 0.359 32.882 32.500 0.038 0.000 0.841 614 K HN 0.278 nan 8.250 nan 0.000 0.523 615 K N 0.983 121.418 120.400 0.058 0.000 2.332 615 K HA 0.060 4.380 4.320 0.001 0.000 0.246 615 K C 0.453 177.092 176.600 0.065 0.000 1.066 615 K CA -0.137 56.186 56.287 0.060 0.000 0.898 615 K CB 0.186 32.730 32.500 0.074 0.000 1.192 615 K HN -0.148 nan 8.250 nan 0.000 0.509 616 N N 0.393 119.133 118.700 0.066 0.000 2.480 616 N HA 0.134 4.875 4.740 0.001 0.000 0.281 616 N C -1.448 174.119 175.510 0.096 0.000 1.381 616 N CA -0.050 53.040 53.050 0.067 0.000 0.903 616 N CB 0.384 38.895 38.487 0.042 0.000 1.274 616 N HN 0.095 nan 8.380 nan 0.000 0.505 617 V N 1.762 121.751 119.914 0.125 0.000 2.370 617 V HA 0.397 4.518 4.120 0.001 0.000 0.279 617 V C -0.510 175.722 176.094 0.230 0.000 1.029 617 V CA -0.747 61.638 62.300 0.142 0.000 0.870 617 V CB 1.069 32.961 31.823 0.115 0.000 0.984 617 V HN 0.073 nan 8.190 nan 0.000 0.451 618 F N 6.314 126.289 119.950 0.042 0.000 2.426 618 F HA 0.650 5.178 4.527 0.002 0.000 0.348 618 F C -0.099 175.735 175.800 0.058 0.000 1.124 618 F CA -1.027 57.007 58.000 0.055 0.000 1.008 618 F CB 1.099 40.130 39.000 0.053 0.000 1.139 618 F HN 0.337 nan 8.300 nan 0.000 0.452 619 I N 7.153 127.470 120.570 -0.421 0.000 2.365 619 I HA 0.362 4.532 4.170 0.001 0.000 0.291 619 I C -0.511 175.363 176.117 -0.405 0.000 1.004 619 I CA -0.327 60.818 61.300 -0.258 0.000 1.311 619 I CB 1.169 39.141 38.000 -0.047 0.000 1.401 619 I HN 0.400 nan 8.210 nan 0.000 0.491 620 I N 4.963 125.464 120.570 -0.115 0.000 2.478 620 I HA 0.454 4.625 4.170 0.001 0.000 0.287 620 I C 0.366 176.530 176.117 0.079 0.000 1.042 620 I CA -0.431 60.833 61.300 -0.061 0.000 1.067 620 I CB 1.955 40.025 38.000 0.116 0.000 1.233 620 I HN 0.637 nan 8.210 nan 0.000 0.431 621 G N 4.061 112.850 108.800 -0.018 0.000 2.437 621 G HA2 0.830 4.791 3.960 0.001 0.000 0.319 621 G HA3 0.830 4.791 3.960 0.001 0.000 0.319 621 G C -1.121 173.827 174.900 0.080 0.000 1.158 621 G CA -0.482 44.618 45.100 0.001 0.000 0.899 621 G HN 0.768 nan 8.290 nan 0.000 0.502 622 A N -0.111 122.748 122.820 0.066 0.000 2.520 622 A HA 0.861 5.182 4.320 0.001 0.000 0.298 622 A C -0.487 177.182 177.584 0.142 0.000 1.051 622 A CA -0.334 51.838 52.037 0.225 0.000 0.690 622 A CB 2.105 21.325 19.000 0.366 0.000 1.281 622 A HN 1.430 nan 8.150 nan 0.000 0.402 623 T N -0.040 114.639 114.554 0.208 0.000 2.885 623 T HA 0.442 4.793 4.350 0.001 0.000 0.322 623 T C -0.409 174.442 174.700 0.253 0.000 1.387 623 T CA -0.045 62.156 62.100 0.167 0.000 1.041 623 T CB 0.966 69.897 68.868 0.105 0.000 1.287 623 T HN 0.920 nan 8.240 nan 0.000 0.491 624 N N 1.957 120.799 118.700 0.238 0.000 2.234 624 N HA 0.173 4.914 4.740 0.001 0.000 0.227 624 N C -0.103 175.623 175.510 0.360 0.000 1.151 624 N CA -0.729 52.551 53.050 0.384 0.000 0.865 624 N CB 0.539 39.229 38.487 0.339 0.000 1.066 624 N HN 0.202 nan 8.380 nan 0.000 0.515 625 R N 1.298 121.886 120.500 0.147 0.000 2.653 625 R HA 0.232 4.573 4.340 0.001 0.000 0.269 625 R C -2.107 174.067 176.300 -0.211 0.000 1.603 625 R CA -1.064 55.013 56.100 -0.039 0.000 1.671 625 R CB 1.226 31.500 30.300 -0.042 0.000 1.300 625 R HN 0.186 nan 8.270 nan 0.000 0.668 626 P HA -0.132 nan 4.420 nan 0.000 0.225 626 P C 0.718 177.712 177.300 -0.509 0.000 1.156 626 P CA 0.974 63.880 63.100 -0.322 0.000 0.787 626 P CB 0.247 31.761 31.700 -0.310 0.000 0.802 627 D N 1.372 121.239 120.400 -0.888 0.000 2.190 627 D HA -0.196 4.445 4.640 0.001 0.000 0.200 627 D C 1.785 177.875 176.300 -0.349 0.000 0.992 627 D CA 1.314 54.919 54.000 -0.658 0.000 0.854 627 D CB -0.989 39.372 40.800 -0.731 0.000 0.936 627 D HN 0.360 nan 8.370 nan 0.000 0.462 628 I N -2.588 117.807 120.570 -0.291 0.000 3.854 628 I HA 0.103 4.274 4.170 0.001 0.000 0.312 628 I C 0.370 176.384 176.117 -0.171 0.000 1.273 628 I CA -0.637 60.545 61.300 -0.196 0.000 1.298 628 I CB -0.058 37.845 38.000 -0.161 0.000 1.071 628 I HN -0.305 nan 8.210 nan 0.000 0.428 629 I N 3.821 124.287 120.570 -0.173 0.000 3.076 629 I HA -0.183 3.987 4.170 0.001 0.000 0.321 629 I C 0.512 176.546 176.117 -0.138 0.000 1.216 629 I CA 0.525 61.736 61.300 -0.148 0.000 1.460 629 I CB -0.906 37.011 38.000 -0.140 0.000 1.313 629 I HN 0.289 nan 8.210 nan 0.000 0.546 630 D N 9.399 129.722 120.400 -0.128 0.000 2.401 630 D HA 0.066 4.707 4.640 0.001 0.000 0.254 630 D C -1.556 174.683 176.300 -0.102 0.000 1.192 630 D CA -1.630 52.303 54.000 -0.111 0.000 0.885 630 D CB 1.095 41.830 40.800 -0.108 0.000 1.147 630 D HN 0.222 nan 8.370 nan 0.000 0.478 631 P HA -0.207 nan 4.420 nan 0.000 0.217 631 P C 0.995 178.252 177.300 -0.071 0.000 1.151 631 P CA 2.007 65.057 63.100 -0.082 0.000 0.849 631 P CB 0.046 31.703 31.700 -0.072 0.000 0.787 632 A N -0.864 121.914 122.820 -0.070 0.000 2.084 632 A HA -0.211 4.110 4.320 0.001 0.000 0.221 632 A C 2.026 179.569 177.584 -0.070 0.000 1.161 632 A CA 1.472 53.470 52.037 -0.065 0.000 0.653 632 A CB -1.706 17.254 19.000 -0.067 0.000 0.802 632 A HN 0.208 nan 8.150 nan 0.000 0.457 633 I N -0.706 119.816 120.570 -0.081 0.000 2.756 633 I HA -0.202 3.969 4.170 0.001 0.000 0.262 633 I C 1.735 177.814 176.117 -0.063 0.000 1.225 633 I CA 0.851 62.102 61.300 -0.083 0.000 1.472 633 I CB -0.142 37.800 38.000 -0.095 0.000 1.094 633 I HN 0.289 nan 8.210 nan 0.000 0.454 634 L N -0.538 120.652 121.223 -0.055 0.000 2.513 634 L HA 0.165 4.505 4.340 0.001 0.000 0.222 634 L C 1.101 177.955 176.870 -0.026 0.000 1.096 634 L CA -0.110 54.707 54.840 -0.038 0.000 0.857 634 L CB -0.319 41.714 42.059 -0.043 0.000 1.026 634 L HN 0.038 nan 8.230 nan 0.000 0.469 635 R N 1.307 121.789 120.500 -0.031 0.000 2.758 635 R HA 0.030 4.370 4.340 0.001 0.000 0.263 635 R C -2.096 174.197 176.300 -0.012 0.000 1.010 635 R CA -1.449 54.638 56.100 -0.021 0.000 1.114 635 R CB -0.512 29.772 30.300 -0.027 0.000 0.985 635 R HN -0.144 nan 8.270 nan 0.000 0.439 636 P HA -0.120 nan 4.420 nan 0.000 0.263 636 P C 0.460 177.764 177.300 0.006 0.000 1.175 636 P CA 1.306 64.411 63.100 0.009 0.000 0.761 636 P CB 0.411 32.118 31.700 0.012 0.000 0.794 637 G N 1.699 110.509 108.800 0.017 0.000 2.157 637 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 637 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 637 G C 0.510 175.412 174.900 0.003 0.000 0.979 637 G CA 0.047 45.157 45.100 0.016 0.000 0.650 637 G HN 0.564 nan 8.290 nan 0.000 0.529 638 R N -1.255 119.241 120.500 -0.006 0.000 2.792 638 R HA 0.588 4.929 4.340 0.001 0.000 0.100 638 R C 0.283 176.563 176.300 -0.032 0.000 0.904 638 R CA -0.702 55.382 56.100 -0.025 0.000 0.707 638 R CB -0.061 30.214 30.300 -0.042 0.000 0.663 638 R HN 0.123 nan 8.270 nan 0.000 0.354 639 L N 3.269 124.465 121.223 -0.045 0.000 2.389 639 L HA 0.182 4.523 4.340 0.001 0.000 0.265 639 L C 0.217 177.076 176.870 -0.017 0.000 1.167 639 L CA -0.095 54.713 54.840 -0.053 0.000 1.045 639 L CB 0.285 42.303 42.059 -0.068 0.000 1.351 639 L HN 0.463 nan 8.230 nan 0.000 0.419 640 D N 0.406 120.810 120.400 0.005 0.000 2.149 640 D HA -0.072 4.569 4.640 0.001 0.000 0.201 640 D C 0.583 176.914 176.300 0.051 0.000 0.972 640 D CA 1.077 55.095 54.000 0.030 0.000 0.835 640 D CB 0.467 41.297 40.800 0.049 0.000 0.966 640 D HN 0.502 nan 8.370 nan 0.000 0.476 641 Q N 1.607 121.444 119.800 0.061 0.000 2.389 641 Q HA 0.189 4.529 4.340 0.001 0.000 0.244 641 Q C 0.076 176.142 176.000 0.110 0.000 1.056 641 Q CA -0.191 55.668 55.803 0.094 0.000 0.908 641 Q CB 1.243 30.051 28.738 0.117 0.000 1.273 641 Q HN 0.140 nan 8.270 nan 0.000 0.471 642 L N 3.987 125.300 121.223 0.149 0.000 2.410 642 L HA 0.337 4.678 4.340 0.001 0.000 0.273 642 L C 0.327 177.392 176.870 0.326 0.000 1.152 642 L CA 0.337 55.334 54.840 0.261 0.000 0.855 642 L CB 0.099 42.311 42.059 0.256 0.000 1.129 642 L HN 0.562 nan 8.230 nan 0.000 0.463 643 I N 4.034 124.845 120.570 0.402 0.000 2.534 643 I HA 0.169 4.339 4.170 0.001 0.000 0.288 643 I C -0.966 175.203 176.117 0.088 0.000 1.077 643 I CA -0.827 60.669 61.300 0.326 0.000 1.051 643 I CB 2.344 40.604 38.000 0.433 0.000 1.234 643 I HN 0.340 nan 8.210 nan 0.000 0.425 644 Y N 7.561 127.692 120.300 -0.282 0.000 2.365 644 Y HA 0.489 5.039 4.550 0.001 0.000 0.340 644 Y C -0.640 175.060 175.900 -0.334 0.000 1.016 644 Y CA -0.796 56.892 58.100 -0.687 0.000 1.196 644 Y CB 0.723 38.946 38.460 -0.394 0.000 1.167 644 Y HN 0.357 nan 8.280 nan 0.000 0.509 645 I N 10.337 130.538 120.570 -0.614 0.000 2.307 645 I HA 0.316 4.487 4.170 0.001 0.000 0.287 645 I C -2.135 173.460 176.117 -0.870 0.000 1.054 645 I CA -2.565 58.371 61.300 -0.608 0.000 1.218 645 I CB 0.780 38.526 38.000 -0.422 0.000 1.398 645 I HN 0.485 nan 8.210 nan 0.000 0.475 646 P HA 0.245 nan 4.420 nan 0.000 0.279 646 P C -0.234 176.818 177.300 -0.414 0.000 1.276 646 P CA -0.680 61.868 63.100 -0.919 0.000 0.801 646 P CB 0.937 32.234 31.700 -0.672 0.000 1.127 647 L N 1.571 122.649 121.223 -0.241 0.000 2.506 647 L HA 0.136 4.477 4.340 0.001 0.000 0.281 647 L C -1.541 175.268 176.870 -0.102 0.000 1.228 647 L CA -0.808 53.954 54.840 -0.129 0.000 0.850 647 L CB -0.916 41.113 42.059 -0.049 0.000 1.110 647 L HN 0.356 nan 8.230 nan 0.000 0.496 648 P HA 0.108 nan 4.420 nan 0.000 0.276 648 P C -1.262 176.020 177.300 -0.030 0.000 1.230 648 P CA -0.584 62.484 63.100 -0.053 0.000 0.776 648 P CB 0.720 32.402 31.700 -0.030 0.000 0.888 649 D N 0.956 121.334 120.400 -0.036 0.000 2.447 649 D HA 0.017 4.658 4.640 0.001 0.000 0.265 649 D C 1.103 177.385 176.300 -0.029 0.000 1.250 649 D CA -0.329 53.656 54.000 -0.025 0.000 1.046 649 D CB 0.297 41.083 40.800 -0.024 0.000 1.095 649 D HN 0.128 nan 8.370 nan 0.000 0.555 650 E N -0.054 120.127 120.200 -0.032 0.000 2.110 650 E HA -0.314 4.037 4.350 0.001 0.000 0.225 650 E C 1.800 178.374 176.600 -0.043 0.000 1.063 650 E CA 2.337 58.712 56.400 -0.043 0.000 0.906 650 E CB -0.309 29.369 29.700 -0.038 0.000 0.795 650 E HN 0.515 nan 8.360 nan 0.000 0.479 651 K N 0.063 120.442 120.400 -0.035 0.000 2.025 651 K HA -0.020 4.301 4.320 0.001 0.000 0.207 651 K C 2.449 179.030 176.600 -0.032 0.000 1.049 651 K CA 1.367 57.634 56.287 -0.032 0.000 0.933 651 K CB -0.263 32.220 32.500 -0.028 0.000 0.714 651 K HN -0.037 nan 8.250 nan 0.000 0.438 652 S N 1.155 116.835 115.700 -0.034 0.000 2.374 652 S HA -0.175 4.296 4.470 0.001 0.000 0.227 652 S C 1.867 176.450 174.600 -0.028 0.000 1.037 652 S CA 1.368 59.548 58.200 -0.034 0.000 1.024 652 S CB -0.255 62.920 63.200 -0.041 0.000 0.861 652 S HN 0.277 nan 8.310 nan 0.000 0.456 653 R N 0.423 120.905 120.500 -0.030 0.000 2.105 653 R HA -0.080 4.261 4.340 0.001 0.000 0.239 653 R C 2.212 178.495 176.300 -0.029 0.000 1.135 653 R CA 1.331 57.415 56.100 -0.026 0.000 0.967 653 R CB -0.714 29.560 30.300 -0.044 0.000 0.861 653 R HN 0.299 nan 8.270 nan 0.000 0.442 654 V N 1.113 121.006 119.914 -0.035 0.000 2.237 654 V HA -0.276 3.845 4.120 0.001 0.000 0.245 654 V C 2.548 178.630 176.094 -0.020 0.000 1.046 654 V CA 2.016 64.297 62.300 -0.032 0.000 1.007 654 V CB -0.948 30.856 31.823 -0.031 0.000 0.638 654 V HN 0.404 nan 8.190 nan 0.000 0.445 655 A N 0.063 122.872 122.820 -0.018 0.000 1.903 655 A HA -0.262 4.059 4.320 0.001 0.000 0.219 655 A C 2.201 179.784 177.584 -0.003 0.000 1.191 655 A CA 2.426 54.456 52.037 -0.011 0.000 0.638 655 A CB -0.736 18.255 19.000 -0.014 0.000 0.823 655 A HN 0.531 nan 8.150 nan 0.000 0.451 656 I N -0.668 119.900 120.570 -0.003 0.000 2.264 656 I HA -0.271 3.900 4.170 0.001 0.000 0.248 656 I C 2.416 178.545 176.117 0.020 0.000 1.111 656 I CA 1.140 62.443 61.300 0.006 0.000 1.382 656 I CB -0.290 37.714 38.000 0.007 0.000 1.060 656 I HN 0.326 nan 8.210 nan 0.000 0.418 657 L N 0.255 121.489 121.223 0.019 0.000 2.044 657 L HA -0.188 4.153 4.340 0.001 0.000 0.205 657 L C 2.634 179.525 176.870 0.035 0.000 1.075 657 L CA 1.352 56.214 54.840 0.037 0.000 0.747 657 L CB -0.499 41.570 42.059 0.016 0.000 0.903 657 L HN 0.145 nan 8.230 nan 0.000 0.435 658 K N 0.134 120.542 120.400 0.014 0.000 2.009 658 K HA -0.209 4.112 4.320 0.001 0.000 0.210 658 K C 2.201 178.814 176.600 0.021 0.000 1.049 658 K CA 1.598 57.893 56.287 0.014 0.000 0.929 658 K CB -0.391 32.110 32.500 0.003 0.000 0.714 658 K HN 0.288 nan 8.250 nan 0.000 0.440 659 A N 2.000 124.830 122.820 0.018 0.000 1.908 659 A HA -0.220 4.101 4.320 0.001 0.000 0.218 659 A C 1.850 179.446 177.584 0.019 0.000 1.181 659 A CA 1.971 54.018 52.037 0.017 0.000 0.627 659 A CB -0.626 18.382 19.000 0.014 0.000 0.818 659 A HN 0.274 nan 8.150 nan 0.000 0.445 660 N N -0.818 117.898 118.700 0.028 0.000 2.453 660 N HA 0.029 4.769 4.740 0.001 0.000 0.183 660 N C 1.038 176.575 175.510 0.044 0.000 1.041 660 N CA 0.831 53.901 53.050 0.034 0.000 0.900 660 N CB -0.125 38.392 38.487 0.049 0.000 0.961 660 N HN 0.512 nan 8.380 nan 0.000 0.443 661 L N -1.146 120.108 121.223 0.052 0.000 2.858 661 L HA 0.288 4.629 4.340 0.001 0.000 0.251 661 L C 1.684 178.579 176.870 0.042 0.000 1.149 661 L CA -0.153 54.725 54.840 0.063 0.000 0.955 661 L CB 0.282 42.403 42.059 0.104 0.000 1.289 661 L HN -0.067 nan 8.230 nan 0.000 0.542 662 R N 1.269 121.786 120.500 0.028 0.000 2.159 662 R HA -0.192 4.149 4.340 0.001 0.000 0.252 662 R C 0.782 177.092 176.300 0.016 0.000 1.144 662 R CA 1.555 57.666 56.100 0.019 0.000 0.961 662 R CB -0.111 30.197 30.300 0.012 0.000 0.877 662 R HN 0.251 nan 8.270 nan 0.000 0.444 663 K N 0.377 120.784 120.400 0.013 0.000 3.101 663 K HA 0.204 4.525 4.320 0.001 0.000 0.229 663 K C -0.819 175.788 176.600 0.011 0.000 1.232 663 K CA -0.106 56.186 56.287 0.008 0.000 1.210 663 K CB 1.186 33.685 32.500 -0.002 0.000 1.284 663 K HN -0.021 nan 8.250 nan 0.000 0.448 664 S N 1.274 116.988 115.700 0.022 0.000 2.546 664 S HA 0.348 4.818 4.470 0.001 0.000 0.274 664 S C -2.762 171.862 174.600 0.039 0.000 1.121 664 S CA -1.215 57.003 58.200 0.029 0.000 0.887 664 S CB 1.964 65.190 63.200 0.043 0.000 1.094 664 S HN 0.083 nan 8.310 nan 0.000 0.474 665 P HA 0.196 nan 4.420 nan 0.000 0.238 665 P C -0.379 176.965 177.300 0.073 0.000 1.794 665 P CA -0.422 62.705 63.100 0.045 0.000 1.088 665 P CB -0.564 31.157 31.700 0.035 0.000 1.923 666 V N 0.038 120.001 119.914 0.082 0.000 2.439 666 V HA 0.524 4.645 4.120 0.001 0.000 0.271 666 V C 0.720 176.865 176.094 0.084 0.000 1.040 666 V CA -1.461 60.907 62.300 0.113 0.000 1.002 666 V CB -0.265 31.612 31.823 0.091 0.000 1.000 666 V HN 0.466 nan 8.190 nan 0.000 0.477 667 A N 4.453 127.338 122.820 0.108 0.000 2.531 667 A HA 0.211 4.532 4.320 0.001 0.000 0.236 667 A C 1.329 178.932 177.584 0.032 0.000 1.062 667 A CA 0.202 52.281 52.037 0.071 0.000 0.760 667 A CB -0.047 19.005 19.000 0.087 0.000 0.995 667 A HN 1.006 nan 8.150 nan 0.000 0.501 668 K N 1.075 121.485 120.400 0.016 0.000 2.063 668 K HA -0.188 4.132 4.320 0.001 0.000 0.208 668 K C 1.429 178.018 176.600 -0.018 0.000 1.048 668 K CA 1.767 58.053 56.287 -0.001 0.000 0.928 668 K CB -0.171 32.328 32.500 -0.002 0.000 0.713 668 K HN 0.917 nan 8.250 nan 0.000 0.442 669 D N 1.343 121.732 120.400 -0.018 0.000 2.117 669 D HA -0.119 4.522 4.640 0.001 0.000 0.197 669 D C 0.617 176.880 176.300 -0.060 0.000 0.987 669 D CA 0.570 54.548 54.000 -0.037 0.000 0.829 669 D CB -0.711 40.069 40.800 -0.033 0.000 0.961 669 D HN -0.095 nan 8.370 nan 0.000 0.460 670 V N 2.168 122.044 119.914 -0.063 0.000 2.583 670 V HA -0.103 4.018 4.120 0.001 0.000 0.302 670 V C 0.259 176.255 176.094 -0.163 0.000 1.033 670 V CA 0.524 62.744 62.300 -0.133 0.000 1.194 670 V CB 0.030 31.743 31.823 -0.184 0.000 0.879 670 V HN 0.193 nan 8.190 nan 0.000 0.482 671 D N 5.040 125.346 120.400 -0.156 0.000 2.412 671 D HA 0.297 4.937 4.640 0.001 0.000 0.224 671 D C 0.715 176.971 176.300 -0.075 0.000 1.093 671 D CA -0.279 53.664 54.000 -0.095 0.000 0.850 671 D CB 1.176 41.932 40.800 -0.073 0.000 1.046 671 D HN 0.392 nan 8.370 nan 0.000 0.507 672 L N 2.685 123.846 121.223 -0.103 0.000 2.131 672 L HA -0.023 4.318 4.340 0.001 0.000 0.206 672 L C 1.788 178.636 176.870 -0.037 0.000 1.087 672 L CA 0.529 55.308 54.840 -0.102 0.000 0.767 672 L CB -0.156 41.838 42.059 -0.108 0.000 0.917 672 L HN 0.302 nan 8.230 nan 0.000 0.441 673 E N 0.101 120.295 120.200 -0.009 0.000 2.219 673 E HA -0.246 4.105 4.350 0.001 0.000 0.198 673 E C 1.720 178.336 176.600 0.026 0.000 0.998 673 E CA 1.336 57.738 56.400 0.002 0.000 0.818 673 E CB -0.281 29.426 29.700 0.012 0.000 0.741 673 E HN 0.409 nan 8.360 nan 0.000 0.477 674 F N 0.007 119.904 119.950 -0.088 0.000 2.147 674 F HA 0.062 4.590 4.527 0.002 0.000 0.291 674 F C 1.856 177.598 175.800 -0.096 0.000 1.093 674 F CA 0.717 58.668 58.000 -0.082 0.000 1.263 674 F CB -0.242 38.710 39.000 -0.079 0.000 1.036 674 F HN -0.061 nan 8.300 nan 0.000 0.481 675 L N 0.253 121.476 121.223 0.000 0.000 2.089 675 L HA -0.312 4.029 4.340 0.001 0.000 0.213 675 L C 2.625 179.348 176.870 -0.245 0.000 1.079 675 L CA 1.431 56.194 54.840 -0.130 0.000 0.758 675 L CB -0.847 41.170 42.059 -0.068 0.000 0.891 675 L HN 0.354 nan 8.230 nan 0.000 0.433 676 A N -0.757 121.953 122.820 -0.184 0.000 1.933 676 A HA -0.186 4.135 4.320 0.001 0.000 0.218 676 A C 2.166 179.614 177.584 -0.225 0.000 1.175 676 A CA 1.327 53.259 52.037 -0.174 0.000 0.628 676 A CB -0.244 18.692 19.000 -0.107 0.000 0.814 676 A HN 0.216 nan 8.150 nan 0.000 0.444 677 K N -0.861 119.365 120.400 -0.290 0.000 2.283 677 K HA 0.051 4.372 4.320 0.001 0.000 0.202 677 K C 1.539 177.914 176.600 -0.374 0.000 1.048 677 K CA 0.731 56.832 56.287 -0.310 0.000 0.948 677 K CB -0.320 31.978 32.500 -0.338 0.000 0.742 677 K HN 0.377 nan 8.250 nan 0.000 0.458 678 M N 0.767 120.078 119.600 -0.481 0.000 2.558 678 M HA -0.017 4.464 4.480 0.001 0.000 0.255 678 M C 0.354 176.419 176.300 -0.391 0.000 1.113 678 M CA 0.631 55.666 55.300 -0.441 0.000 1.097 678 M CB -0.597 31.735 32.600 -0.447 0.000 1.426 678 M HN -0.000 nan 8.290 nan 0.000 0.488 679 T N -2.087 112.202 114.554 -0.442 0.000 2.807 679 T HA 0.542 4.892 4.350 0.001 0.000 0.279 679 T C 0.502 175.105 174.700 -0.162 0.000 0.993 679 T CA -0.826 60.879 62.100 -0.658 0.000 0.970 679 T CB 2.466 70.693 68.868 -1.067 0.000 0.950 679 T HN -0.002 nan 8.240 nan 0.000 0.441 680 N N 2.152 120.956 118.700 0.173 0.000 3.189 680 N HA 0.226 4.967 4.740 0.001 0.000 0.204 680 N C 2.015 177.673 175.510 0.247 0.000 1.231 680 N CA 0.546 53.704 53.050 0.180 0.000 1.130 680 N CB -0.416 38.130 38.487 0.099 0.000 1.393 680 N HN 0.820 nan 8.380 nan 0.000 0.540 681 G N 0.798 109.723 108.800 0.208 0.000 2.894 681 G HA2 -0.077 3.884 3.960 0.001 0.000 0.203 681 G HA3 -0.077 3.884 3.960 0.001 0.000 0.203 681 G C -0.192 174.737 174.900 0.049 0.000 1.173 681 G CA 0.045 45.203 45.100 0.097 0.000 0.854 681 G HN 0.100 nan 8.290 nan 0.000 0.510 682 F N 1.986 121.933 119.950 -0.006 0.000 2.472 682 F HA 0.309 4.837 4.527 0.002 0.000 0.364 682 F C 1.286 177.076 175.800 -0.017 0.000 1.090 682 F CA -0.657 57.340 58.000 -0.005 0.000 1.188 682 F CB 0.969 39.966 39.000 -0.005 0.000 1.105 682 F HN 0.067 nan 8.300 nan 0.000 0.536 683 S N 1.998 117.734 115.700 0.059 0.000 2.672 683 S HA 0.484 4.955 4.470 0.001 0.000 0.276 683 S C 1.369 176.004 174.600 0.058 0.000 1.207 683 S CA -0.395 57.820 58.200 0.025 0.000 1.002 683 S CB 1.459 64.641 63.200 -0.029 0.000 0.998 683 S HN 0.784 nan 8.310 nan 0.000 0.542 684 G N 1.239 110.052 108.800 0.020 0.000 2.574 684 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 684 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 684 G C 1.592 176.515 174.900 0.038 0.000 1.173 684 G CA 1.237 46.352 45.100 0.025 0.000 0.772 684 G HN 1.224 nan 8.290 nan 0.000 0.585 685 A N 1.186 124.017 122.820 0.018 0.000 1.873 685 A HA -0.155 4.166 4.320 0.001 0.000 0.218 685 A C 2.109 179.716 177.584 0.039 0.000 1.193 685 A CA 2.299 54.347 52.037 0.019 0.000 0.629 685 A CB -0.661 18.342 19.000 0.005 0.000 0.826 685 A HN 0.344 nan 8.150 nan 0.000 0.447 686 D N -0.151 120.268 120.400 0.032 0.000 2.182 686 D HA -0.138 4.502 4.640 0.001 0.000 0.201 686 D C 1.908 178.340 176.300 0.221 0.000 0.986 686 D CA 1.184 55.211 54.000 0.045 0.000 0.847 686 D CB -0.307 40.404 40.800 -0.148 0.000 0.942 686 D HN 0.503 nan 8.370 nan 0.000 0.467 687 L N 0.455 121.821 121.223 0.238 0.000 2.049 687 L HA -0.110 4.231 4.340 0.001 0.000 0.203 687 L C 2.582 179.542 176.870 0.150 0.000 1.074 687 L CA 1.060 56.033 54.840 0.223 0.000 0.749 687 L CB -0.760 41.392 42.059 0.154 0.000 0.907 687 L HN -0.038 nan 8.230 nan 0.000 0.439 688 T N -0.628 113.987 114.554 0.101 0.000 2.620 688 T HA -0.321 4.030 4.350 0.001 0.000 0.267 688 T C 1.742 176.479 174.700 0.061 0.000 1.044 688 T CA 2.056 64.197 62.100 0.067 0.000 1.161 688 T CB -0.303 68.589 68.868 0.040 0.000 0.862 688 T HN 0.260 nan 8.240 nan 0.000 0.438 689 E N 0.920 121.161 120.200 0.067 0.000 2.097 689 E HA -0.139 4.212 4.350 0.001 0.000 0.196 689 E C 1.933 178.568 176.600 0.058 0.000 1.000 689 E CA 1.263 57.694 56.400 0.052 0.000 0.804 689 E CB -0.649 29.084 29.700 0.056 0.000 0.740 689 E HN 0.621 nan 8.360 nan 0.000 0.454 690 I N -0.227 120.411 120.570 0.113 0.000 2.090 690 I HA -0.404 3.767 4.170 0.001 0.000 0.236 690 I C 2.499 178.622 176.117 0.010 0.000 1.064 690 I CA 1.354 62.722 61.300 0.113 0.000 1.324 690 I CB -0.586 37.534 38.000 0.201 0.000 1.044 690 I HN 0.239 nan 8.210 nan 0.000 0.399 691 C N 0.253 119.580 119.300 0.045 0.000 2.349 691 C HA -0.277 4.184 4.460 0.001 0.000 0.274 691 C C 2.811 177.723 174.990 -0.130 0.000 1.178 691 C CA 1.125 60.112 59.018 -0.053 0.000 1.769 691 C CB -1.492 26.287 27.740 0.064 0.000 2.047 691 C HN 0.537 nan 8.230 nan 0.000 0.448 692 Q N 0.079 119.840 119.800 -0.065 0.000 2.112 692 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 692 Q C 2.517 178.444 176.000 -0.123 0.000 0.987 692 Q CA 1.755 57.509 55.803 -0.082 0.000 0.858 692 Q CB -0.203 28.506 28.738 -0.048 0.000 0.905 692 Q HN 0.700 nan 8.270 nan 0.000 0.420 693 R N -0.102 120.328 120.500 -0.117 0.000 2.092 693 R HA -0.075 4.265 4.340 0.001 0.000 0.231 693 R C 2.271 178.455 176.300 -0.192 0.000 1.119 693 R CA 1.000 57.014 56.100 -0.143 0.000 0.970 693 R CB -0.412 29.820 30.300 -0.113 0.000 0.864 693 R HN 0.180 nan 8.270 nan 0.000 0.440 694 A N 1.388 124.043 122.820 -0.274 0.000 1.865 694 A HA -0.199 4.122 4.320 0.001 0.000 0.217 694 A C 2.462 179.814 177.584 -0.386 0.000 1.191 694 A CA 1.556 53.339 52.037 -0.424 0.000 0.623 694 A CB -1.037 17.391 19.000 -0.953 0.000 0.826 694 A HN 0.447 nan 8.150 nan 0.000 0.444 695 C N -0.684 118.431 119.300 -0.309 0.000 2.359 695 C HA -0.178 4.283 4.460 0.001 0.000 0.277 695 C C 2.681 177.536 174.990 -0.225 0.000 1.192 695 C CA 1.582 60.460 59.018 -0.234 0.000 1.759 695 C CB -1.245 26.404 27.740 -0.151 0.000 2.038 695 C HN 0.655 nan 8.230 nan 0.000 0.448 696 K N 0.017 120.309 120.400 -0.181 0.000 2.173 696 K HA -0.201 4.120 4.320 0.001 0.000 0.207 696 K C 1.773 178.267 176.600 -0.176 0.000 1.046 696 K CA 1.324 57.519 56.287 -0.154 0.000 0.929 696 K CB -0.299 32.119 32.500 -0.136 0.000 0.720 696 K HN 0.541 nan 8.250 nan 0.000 0.453 697 L N -0.376 120.708 121.223 -0.231 0.000 2.068 697 L HA -0.117 4.224 4.340 0.001 0.000 0.204 697 L C 2.519 179.161 176.870 -0.380 0.000 1.076 697 L CA 0.936 55.641 54.840 -0.226 0.000 0.753 697 L CB -0.451 41.521 42.059 -0.145 0.000 0.910 697 L HN 0.196 nan 8.230 nan 0.000 0.439 698 A N 0.410 122.813 122.820 -0.694 0.000 1.902 698 A HA -0.201 4.120 4.320 0.001 0.000 0.217 698 A C 2.171 179.611 177.584 -0.241 0.000 1.181 698 A CA 1.570 53.210 52.037 -0.662 0.000 0.623 698 A CB -0.692 17.968 19.000 -0.567 0.000 0.818 698 A HN 0.340 nan 8.150 nan 0.000 0.443 699 I N -0.814 119.644 120.570 -0.186 0.000 2.127 699 I HA -0.282 3.889 4.170 0.001 0.000 0.241 699 I C 2.729 178.800 176.117 -0.077 0.000 1.075 699 I CA 1.846 63.083 61.300 -0.105 0.000 1.334 699 I CB -0.369 37.575 38.000 -0.093 0.000 1.040 699 I HN 0.394 nan 8.210 nan 0.000 0.405 700 R N 0.909 121.359 120.500 -0.083 0.000 2.127 700 R HA -0.214 4.127 4.340 0.001 0.000 0.238 700 R C 2.117 178.402 176.300 -0.025 0.000 1.134 700 R CA 1.568 57.638 56.100 -0.050 0.000 0.975 700 R CB -0.211 30.057 30.300 -0.053 0.000 0.865 700 R HN 0.356 nan 8.270 nan 0.000 0.447 701 E N 0.106 120.293 120.200 -0.021 0.000 2.216 701 E HA -0.106 4.245 4.350 0.001 0.000 0.192 701 E C 1.732 178.351 176.600 0.032 0.000 0.988 701 E CA 1.050 57.475 56.400 0.041 0.000 0.834 701 E CB 0.121 29.914 29.700 0.155 0.000 0.772 701 E HN 0.343 nan 8.360 nan 0.000 0.479 702 S N 0.656 116.357 115.700 0.001 0.000 2.317 702 S HA -0.064 4.407 4.470 0.001 0.000 0.212 702 S C 2.149 176.749 174.600 -0.000 0.000 1.030 702 S CA 0.746 58.949 58.200 0.004 0.000 0.970 702 S CB -0.422 62.772 63.200 -0.011 0.000 0.928 702 S HN 0.218 nan 8.310 nan 0.000 0.451 703 I N 1.894 122.458 120.570 -0.011 0.000 2.290 703 I HA -0.257 3.914 4.170 0.001 0.000 0.253 703 I C 2.725 178.840 176.117 -0.004 0.000 1.112 703 I CA 1.922 63.216 61.300 -0.010 0.000 1.377 703 I CB -0.515 37.476 38.000 -0.016 0.000 1.060 703 I HN 0.574 nan 8.210 nan 0.000 0.428 704 E N 0.935 121.134 120.200 -0.000 0.000 2.023 704 E HA -0.280 4.071 4.350 0.001 0.000 0.196 704 E C 2.344 178.948 176.600 0.007 0.000 1.003 704 E CA 2.122 58.525 56.400 0.005 0.000 0.809 704 E CB -0.028 29.679 29.700 0.011 0.000 0.755 704 E HN 0.559 nan 8.360 nan 0.000 0.449 705 S N 0.334 116.041 115.700 0.011 0.000 2.370 705 S HA -0.247 4.224 4.470 0.001 0.000 0.226 705 S C 1.734 176.338 174.600 0.007 0.000 1.033 705 S CA 1.574 59.781 58.200 0.011 0.000 1.011 705 S CB -0.469 62.740 63.200 0.016 0.000 0.852 705 S HN 0.346 nan 8.310 nan 0.000 0.457 706 E N 1.276 121.479 120.200 0.005 0.000 2.007 706 E HA -0.001 4.349 4.350 0.001 0.000 0.194 706 E C 0.963 177.564 176.600 0.002 0.000 0.999 706 E CA 0.911 57.313 56.400 0.003 0.000 0.811 706 E CB -0.335 29.366 29.700 0.001 0.000 0.762 706 E HN 0.470 nan 8.360 nan 0.000 0.450 729 P HA 0.784 nan 4.420 nan 0.000 0.270 729 P C -1.018 176.305 177.300 0.037 0.000 1.551 729 P CA 0.340 63.457 63.100 0.029 0.000 1.049 729 P CB 1.110 32.817 31.700 0.011 0.000 1.397 730 E N 2.438 122.675 120.200 0.063 0.000 2.287 730 E HA 0.277 4.627 4.350 0.001 0.000 0.274 730 E C -0.628 176.049 176.600 0.129 0.000 0.896 730 E CA -0.577 55.868 56.400 0.076 0.000 0.788 730 E CB 1.342 31.083 29.700 0.068 0.000 1.244 730 E HN 0.263 nan 8.360 nan 0.000 0.408 731 I N 4.309 124.954 120.570 0.125 0.000 2.578 731 I HA 0.081 4.252 4.170 0.001 0.000 0.286 731 I C 0.160 176.471 176.117 0.322 0.000 1.126 731 I CA 0.512 61.923 61.300 0.185 0.000 1.380 731 I CB -0.551 37.487 38.000 0.064 0.000 1.408 731 I HN 0.603 nan 8.210 nan 0.000 0.532 732 R N 5.784 126.549 120.500 0.441 0.000 2.923 732 R HA 0.518 4.859 4.340 0.001 0.000 0.252 732 R C 1.097 177.545 176.300 0.246 0.000 1.130 732 R CA -0.842 55.410 56.100 0.253 0.000 1.043 732 R CB 0.988 31.342 30.300 0.090 0.000 1.205 732 R HN 0.498 nan 8.270 nan 0.000 0.495 733 R N 0.577 121.159 120.500 0.136 0.000 2.168 733 R HA -0.262 4.079 4.340 0.001 0.000 0.242 733 R C 1.221 177.597 176.300 0.126 0.000 1.123 733 R CA 2.878 59.048 56.100 0.117 0.000 0.928 733 R CB -0.761 29.549 30.300 0.016 0.000 0.873 733 R HN 0.913 nan 8.270 nan 0.000 0.434 734 D N -1.342 119.053 120.400 -0.009 0.000 2.263 734 D HA -0.183 4.458 4.640 0.001 0.000 0.208 734 D C 1.512 177.817 176.300 0.007 0.000 0.971 734 D CA 1.452 55.433 54.000 -0.032 0.000 0.867 734 D CB -0.567 40.163 40.800 -0.117 0.000 0.929 734 D HN 0.613 nan 8.370 nan 0.000 0.492 735 H N -0.424 118.698 119.070 0.086 0.000 2.307 735 H HA 0.011 4.568 4.556 0.001 0.000 0.303 735 H C 1.797 177.121 175.328 -0.007 0.000 1.073 735 H CA 1.073 57.128 56.048 0.012 0.000 1.338 735 H CB -0.204 29.527 29.762 -0.052 0.000 1.389 735 H HN 0.022 nan 8.280 nan 0.000 0.503 736 F N 1.514 121.570 119.950 0.177 0.000 2.126 736 F HA -0.199 4.329 4.527 0.001 0.000 0.299 736 F C 2.371 178.238 175.800 0.112 0.000 1.096 736 F CA 1.398 59.471 58.000 0.121 0.000 1.255 736 F CB -0.175 38.881 39.000 0.093 0.000 0.997 736 F HN 0.236 nan 8.300 nan 0.000 0.479 737 E N -0.222 120.149 120.200 0.284 0.000 2.023 737 E HA -0.254 4.096 4.350 0.001 0.000 0.196 737 E C 2.176 178.877 176.600 0.169 0.000 1.003 737 E CA 1.361 57.873 56.400 0.187 0.000 0.809 737 E CB -0.382 29.388 29.700 0.118 0.000 0.755 737 E HN 0.375 nan 8.360 nan 0.000 0.449 738 E N 0.206 120.500 120.200 0.158 0.000 2.268 738 E HA -0.135 4.216 4.350 0.001 0.000 0.195 738 E C 1.872 178.615 176.600 0.238 0.000 0.995 738 E CA 0.639 57.146 56.400 0.180 0.000 0.836 738 E CB 0.075 29.871 29.700 0.160 0.000 0.763 738 E HN 0.195 nan 8.360 nan 0.000 0.491 739 A N 0.606 123.534 122.820 0.179 0.000 1.929 739 A HA -0.120 4.201 4.320 0.001 0.000 0.216 739 A C 2.042 179.773 177.584 0.245 0.000 1.176 739 A CA 0.837 52.967 52.037 0.155 0.000 0.628 739 A CB -0.231 18.776 19.000 0.011 0.000 0.816 739 A HN 0.162 nan 8.150 nan 0.000 0.444 740 M N -0.239 119.496 119.600 0.225 0.000 2.358 740 M HA -0.032 4.448 4.480 0.001 0.000 0.264 740 M C 1.686 178.089 176.300 0.172 0.000 1.064 740 M CA 0.920 56.341 55.300 0.201 0.000 1.093 740 M CB -1.096 31.606 32.600 0.169 0.000 1.401 740 M HN 0.299 nan 8.290 nan 0.000 0.440 741 R N -0.652 119.947 120.500 0.165 0.000 2.341 741 R HA -0.074 4.267 4.340 0.001 0.000 0.213 741 R C 0.277 176.404 176.300 -0.288 0.000 1.082 741 R CA 0.811 56.886 56.100 -0.042 0.000 1.017 741 R CB -0.364 29.883 30.300 -0.088 0.000 0.860 741 R HN 0.332 nan 8.270 nan 0.000 0.473 742 F N -0.736 119.257 119.950 0.072 0.000 2.814 742 F HA 0.372 4.899 4.527 0.001 0.000 0.326 742 F C 0.435 176.289 175.800 0.090 0.000 1.159 742 F CA -0.866 57.173 58.000 0.065 0.000 1.234 742 F CB 0.237 39.264 39.000 0.044 0.000 1.016 742 F HN -0.217 nan 8.300 nan 0.000 0.510 743 A N 1.406 124.383 122.820 0.262 0.000 2.409 743 A HA 0.625 4.946 4.320 0.001 0.000 0.267 743 A C 0.545 178.254 177.584 0.208 0.000 1.127 743 A CA -0.264 51.962 52.037 0.315 0.000 0.795 743 A CB 0.501 19.770 19.000 0.448 0.000 1.061 743 A HN 0.235 nan 8.150 nan 0.000 0.502 744 R N 1.124 121.656 120.500 0.054 0.000 2.810 744 R HA 0.575 4.916 4.340 0.001 0.000 0.245 744 R C -0.620 175.387 176.300 -0.487 0.000 1.168 744 R CA -0.690 55.345 56.100 -0.108 0.000 1.096 744 R CB 1.302 31.563 30.300 -0.064 0.000 1.259 744 R HN 0.815 nan 8.270 nan 0.000 0.518 745 R N -0.207 120.047 120.500 -0.410 0.000 2.476 745 R HA 0.167 4.508 4.340 0.001 0.000 0.305 745 R C 1.126 177.266 176.300 -0.266 0.000 0.965 745 R CA -0.232 55.537 56.100 -0.552 0.000 0.867 745 R CB 1.771 31.842 30.300 -0.383 0.000 1.176 745 R HN 0.786 nan 8.270 nan 0.000 0.447 746 S N 1.133 116.697 115.700 -0.226 0.000 2.383 746 S HA -0.047 4.424 4.470 0.001 0.000 0.227 746 S C 0.951 175.523 174.600 -0.047 0.000 1.026 746 S CA 0.329 58.469 58.200 -0.099 0.000 0.981 746 S CB 0.016 63.178 63.200 -0.064 0.000 0.818 746 S HN 0.280 nan 8.310 nan 0.000 0.472 747 V N 3.025 122.911 119.914 -0.046 0.000 2.407 747 V HA 0.621 4.742 4.120 0.001 0.000 0.278 747 V C 0.406 176.508 176.094 0.014 0.000 1.037 747 V CA -0.645 61.667 62.300 0.020 0.000 0.900 747 V CB 0.987 32.835 31.823 0.043 0.000 0.983 747 V HN 0.528 nan 8.190 nan 0.000 0.459 748 S N 1.594 117.315 115.700 0.036 0.000 2.646 748 S HA 0.257 4.728 4.470 0.001 0.000 0.276 748 S C 0.811 175.437 174.600 0.044 0.000 1.222 748 S CA -0.147 58.070 58.200 0.028 0.000 1.014 748 S CB 1.374 64.587 63.200 0.021 0.000 0.991 748 S HN 0.792 nan 8.310 nan 0.000 0.533 749 D N 2.385 122.805 120.400 0.033 0.000 2.158 749 D HA -0.242 4.399 4.640 0.001 0.000 0.197 749 D C 1.473 177.786 176.300 0.022 0.000 0.995 749 D CA 1.710 55.730 54.000 0.033 0.000 0.846 749 D CB -0.652 40.162 40.800 0.023 0.000 0.941 749 D HN 0.614 nan 8.370 nan 0.000 0.456 750 N N 1.289 119.994 118.700 0.009 0.000 2.018 750 N HA -0.166 4.574 4.740 0.001 0.000 0.196 750 N C 1.268 176.758 175.510 -0.033 0.000 1.043 750 N CA 1.638 54.679 53.050 -0.015 0.000 0.856 750 N CB -0.473 38.006 38.487 -0.014 0.000 1.042 750 N HN 0.287 nan 8.380 nan 0.000 0.423 751 D N 1.438 121.841 120.400 0.004 0.000 2.106 751 D HA -0.119 4.522 4.640 0.001 0.000 0.191 751 D C 2.251 178.602 176.300 0.085 0.000 0.997 751 D CA 0.737 54.744 54.000 0.011 0.000 0.834 751 D CB -0.530 40.354 40.800 0.139 0.000 0.956 751 D HN 0.315 nan 8.370 nan 0.000 0.448 752 I N 0.966 121.643 120.570 0.177 0.000 2.118 752 I HA -0.315 3.856 4.170 0.001 0.000 0.241 752 I C 2.709 178.899 176.117 0.122 0.000 1.070 752 I CA 1.324 62.765 61.300 0.234 0.000 1.327 752 I CB -0.302 37.779 38.000 0.134 0.000 1.034 752 I HN -0.073 nan 8.210 nan 0.000 0.405 753 R N 0.902 121.408 120.500 0.010 0.000 2.112 753 R HA -0.246 4.095 4.340 0.001 0.000 0.242 753 R C 2.365 178.540 176.300 -0.208 0.000 1.137 753 R CA 1.916 57.976 56.100 -0.067 0.000 0.944 753 R CB -0.437 29.822 30.300 -0.068 0.000 0.857 753 R HN 0.371 nan 8.270 nan 0.000 0.435 754 K N -0.460 119.735 120.400 -0.341 0.000 2.089 754 K HA -0.218 4.103 4.320 0.001 0.000 0.210 754 K C 2.027 177.900 176.600 -1.212 0.000 1.048 754 K CA 1.936 57.747 56.287 -0.792 0.000 0.926 754 K CB -0.275 31.757 32.500 -0.780 0.000 0.714 754 K HN 0.271 nan 8.250 nan 0.000 0.448 755 Y N 1.374 121.369 120.300 -0.508 0.000 2.224 755 Y HA -0.181 4.370 4.550 0.003 0.000 0.289 755 Y C 2.342 178.105 175.900 -0.227 0.000 1.146 755 Y CA 0.861 58.827 58.100 -0.223 0.000 1.182 755 Y CB -0.005 38.585 38.460 0.217 0.000 0.983 755 Y HN 0.070 nan 8.280 nan 0.000 0.524 756 E N -0.022 120.142 120.200 -0.060 0.000 2.110 756 E HA -0.189 4.162 4.350 0.001 0.000 0.193 756 E C 2.100 178.627 176.600 -0.121 0.000 0.988 756 E CA 1.317 57.667 56.400 -0.083 0.000 0.804 756 E CB -0.480 29.203 29.700 -0.028 0.000 0.745 756 E HN 0.553 nan 8.360 nan 0.000 0.458 757 M N -0.053 119.421 119.600 -0.210 0.000 2.067 757 M HA -0.080 4.401 4.480 0.001 0.000 0.260 757 M C 2.541 178.822 176.300 -0.033 0.000 1.069 757 M CA 1.484 56.688 55.300 -0.159 0.000 1.117 757 M CB -1.417 31.042 32.600 -0.235 0.000 1.334 757 M HN 0.043 nan 8.290 nan 0.000 0.407 758 F N 1.306 121.213 119.950 -0.071 0.000 2.069 758 F HA -0.196 4.332 4.527 0.000 0.000 0.298 758 F C 2.864 178.590 175.800 -0.123 0.000 1.113 758 F CA 0.773 58.709 58.000 -0.106 0.000 1.214 758 F CB -0.841 38.106 39.000 -0.088 0.000 0.978 758 F HN 0.222 nan 8.300 nan 0.000 0.474 759 A N -0.504 122.356 122.820 0.067 0.000 2.024 759 A HA -0.237 4.084 4.320 0.001 0.000 0.220 759 A C 2.130 179.700 177.584 -0.024 0.000 1.164 759 A CA 1.658 53.664 52.037 -0.053 0.000 0.643 759 A CB -0.779 17.915 19.000 -0.510 0.000 0.806 759 A HN 0.510 nan 8.150 nan 0.000 0.451 760 Q N -0.507 119.281 119.800 -0.020 0.000 1.969 760 Q HA -0.156 4.185 4.340 0.001 0.000 0.198 760 Q C 2.435 178.439 176.000 0.006 0.000 0.978 760 Q CA 2.459 58.259 55.803 -0.006 0.000 0.830 760 Q CB -0.317 28.414 28.738 -0.012 0.000 0.896 760 Q HN 0.790 nan 8.270 nan 0.000 0.431 761 T N -0.517 114.041 114.554 0.007 0.000 2.674 761 T HA -0.157 4.194 4.350 0.001 0.000 0.265 761 T C 1.977 176.672 174.700 -0.008 0.000 1.039 761 T CA 1.444 63.545 62.100 0.001 0.000 1.150 761 T CB -0.663 68.206 68.868 0.001 0.000 0.864 761 T HN 0.275 nan 8.240 nan 0.000 0.427 762 L N 0.589 121.795 121.223 -0.028 0.000 2.187 762 L HA -0.006 4.335 4.340 0.001 0.000 0.213 762 L C 1.941 178.821 176.870 0.016 0.000 1.100 762 L CA 0.998 55.799 54.840 -0.065 0.000 0.765 762 L CB -0.431 41.481 42.059 -0.245 0.000 0.904 762 L HN 0.409 nan 8.230 nan 0.000 0.437 763 Q N 0.000 119.834 119.800 0.056 0.000 2.315 763 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 763 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 763 Q CB 0.000 28.813 28.738 0.126 0.000 1.108 763 Q HN 0.000 nan 8.270 nan 0.000 0.481