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 3lxg_1_A DATA FIRST_RESID 453 DATA SEQUENCE NLPARICRDI ELFHFDIGPF ENMWPGIFVY MIHRSCGTSC FELEKLCRFI DATA SEQUENCE MSVKKNYRRV PYHNWKHAVT VAHCMYAILQ NNNGLFTDLE RKGLLIACLC DATA SEQUENCE HDLDHRGFSN SYLQKFDHPL AALYSTSTME QHHFSQTVSI LQLEGHNIFS DATA SEQUENCE TLSSSEYEQV LEIIRKAIIA TDLALYFGNR KQLEEMYQTG SLNLHNQSHR DATA SEQUENCE DRVIGLMMTA CDLCSVTKLW PVTKLTANDI YAEFWAEGDE MKKLGIQPIP DATA SEQUENCE MMDRDKRDEV PQGQLGFYNA VAIPCYTTLT QILPPTEPLL KACRDNLNQW DATA SEQUENCE EKVIRGEE 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 453 N HA 0.000 nan 4.740 nan 0.000 0.220 453 N C 0.000 175.484 175.510 -0.044 0.000 1.280 453 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 453 N CB 0.000 38.501 38.487 0.023 0.000 1.341 454 L N 2.605 123.779 121.223 -0.082 0.000 2.417 454 L HA 0.441 4.784 4.340 0.005 0.000 0.268 454 L C -1.641 175.156 176.870 -0.122 0.000 1.158 454 L CA -1.467 53.293 54.840 -0.132 0.000 0.819 454 L CB 0.394 42.291 42.059 -0.270 0.000 1.112 454 L HN 0.291 nan 8.230 nan 0.000 0.458 455 P HA -0.027 nan 4.420 nan 0.000 0.271 455 P C 0.035 177.278 177.300 -0.094 0.000 1.233 455 P CA -0.067 62.982 63.100 -0.085 0.000 0.795 455 P CB 0.566 32.226 31.700 -0.067 0.000 0.936 456 A N 1.098 123.878 122.820 -0.067 0.000 1.872 456 A HA -0.152 4.171 4.320 0.005 0.000 0.214 456 A C 2.249 179.793 177.584 -0.067 0.000 1.187 456 A CA 1.448 53.448 52.037 -0.062 0.000 0.614 456 A CB -0.858 18.119 19.000 -0.039 0.000 0.826 456 A HN 0.531 nan 8.150 nan 0.000 0.442 457 R N -0.206 120.268 120.500 -0.044 0.000 2.091 457 R HA -0.103 4.240 4.340 0.005 0.000 0.238 457 R C 1.977 178.236 176.300 -0.069 0.000 1.136 457 R CA 1.767 57.850 56.100 -0.028 0.000 0.959 457 R CB -0.412 29.898 30.300 0.016 0.000 0.856 457 R HN 0.572 nan 8.270 nan 0.000 0.437 458 I N 0.069 120.591 120.570 -0.079 0.000 2.208 458 I HA -0.372 3.801 4.170 0.005 0.000 0.245 458 I C 2.479 178.385 176.117 -0.352 0.000 1.097 458 I CA 1.118 62.307 61.300 -0.185 0.000 1.363 458 I CB -0.348 37.601 38.000 -0.085 0.000 1.051 458 I HN 0.358 nan 8.210 nan 0.000 0.413 459 C N 0.254 119.386 119.300 -0.279 0.000 2.422 459 C HA -0.152 4.311 4.460 0.005 0.000 0.279 459 C C 2.981 177.871 174.990 -0.166 0.000 1.305 459 C CA 0.874 59.729 59.018 -0.272 0.000 1.757 459 C CB -1.186 26.433 27.740 -0.203 0.000 1.962 459 C HN 0.436 nan 8.230 nan 0.000 0.499 460 R N 0.899 121.314 120.500 -0.142 0.000 2.056 460 R HA -0.095 4.248 4.340 0.005 0.000 0.227 460 R C 1.684 177.891 176.300 -0.155 0.000 1.149 460 R CA 1.842 57.881 56.100 -0.102 0.000 0.937 460 R CB -0.442 29.822 30.300 -0.061 0.000 0.835 460 R HN 0.375 nan 8.270 nan 0.000 0.430 461 D N 0.736 121.006 120.400 -0.217 0.000 2.219 461 D HA -0.142 4.501 4.640 0.005 0.000 0.205 461 D C 1.724 177.658 176.300 -0.610 0.000 0.970 461 D CA 0.660 54.493 54.000 -0.278 0.000 0.851 461 D CB -0.158 40.582 40.800 -0.099 0.000 0.943 461 D HN 0.308 nan 8.370 nan 0.000 0.488 462 I N 0.913 120.944 120.570 -0.898 0.000 2.530 462 I HA -0.215 3.958 4.170 0.005 0.000 0.257 462 I C 1.415 177.484 176.117 -0.080 0.000 1.179 462 I CA 1.171 61.939 61.300 -0.887 0.000 1.440 462 I CB 0.238 37.875 38.000 -0.604 0.000 1.087 462 I HN -0.121 nan 8.210 nan 0.000 0.440 463 E N 0.656 120.804 120.200 -0.085 0.000 2.371 463 E HA 0.070 4.423 4.350 0.005 0.000 0.194 463 E C 0.690 177.203 176.600 -0.144 0.000 1.012 463 E CA 0.236 56.607 56.400 -0.048 0.000 0.860 463 E CB -0.065 29.603 29.700 -0.053 0.000 0.811 463 E HN 0.466 nan 8.360 nan 0.000 0.502 464 L N 0.892 122.051 121.223 -0.106 0.000 2.380 464 L HA 0.127 4.470 4.340 0.005 0.000 0.273 464 L C 1.287 178.162 176.870 0.009 0.000 1.138 464 L CA -0.503 54.275 54.840 -0.103 0.000 0.832 464 L CB 0.235 42.146 42.059 -0.248 0.000 1.124 464 L HN -0.112 nan 8.230 nan 0.000 0.454 465 F N 1.385 121.398 119.950 0.105 0.000 2.161 465 F HA -0.209 4.320 4.527 0.004 0.000 0.300 465 F C 2.432 178.382 175.800 0.250 0.000 1.089 465 F CA 1.398 59.498 58.000 0.166 0.000 1.282 465 F CB -0.355 38.718 39.000 0.122 0.000 1.010 465 F HN 0.630 nan 8.300 nan 0.000 0.485 466 H N -1.699 117.590 119.070 0.365 0.000 2.536 466 H HA 0.014 4.572 4.556 0.005 0.000 0.276 466 H C 0.378 175.828 175.328 0.204 0.000 1.019 466 H CA -0.505 55.686 56.048 0.238 0.000 1.159 466 H CB -1.319 28.542 29.762 0.165 0.000 1.373 466 H HN 0.156 nan 8.280 nan 0.000 0.584 467 F N 3.300 123.163 119.950 -0.145 0.000 2.602 467 F HA 0.066 4.598 4.527 0.008 0.000 0.385 467 F C 0.121 175.768 175.800 -0.255 0.000 1.063 467 F CA -0.540 57.307 58.000 -0.255 0.000 1.233 467 F CB 0.352 39.122 39.000 -0.384 0.000 1.067 467 F HN 0.187 nan 8.300 nan 0.000 0.564 468 D N 5.609 125.539 120.400 -0.783 0.000 2.210 468 D HA 0.212 4.855 4.640 0.005 0.000 0.249 468 D C 1.247 176.737 176.300 -1.351 0.000 1.078 468 D CA -0.394 53.133 54.000 -0.789 0.000 0.875 468 D CB 0.730 41.292 40.800 -0.397 0.000 1.175 468 D HN 0.541 nan 8.370 nan 0.000 0.440 469 I N 0.893 120.905 120.570 -0.930 0.000 3.564 469 I HA 0.359 4.532 4.170 0.005 0.000 0.294 469 I C 0.933 176.950 176.117 -0.166 0.000 1.289 469 I CA 0.007 60.897 61.300 -0.684 0.000 1.325 469 I CB -0.836 36.776 38.000 -0.646 0.000 1.039 469 I HN 0.518 nan 8.210 nan 0.000 0.474 470 G N 2.527 111.234 108.800 -0.155 0.000 2.781 470 G HA2 -0.182 3.781 3.960 0.005 0.000 0.683 470 G HA3 -0.182 3.781 3.960 0.005 0.000 0.683 470 G C -2.188 172.832 174.900 0.199 0.000 1.390 470 G CA -0.196 44.941 45.100 0.061 0.000 0.850 470 G HN 0.168 nan 8.290 nan 0.000 0.557 471 P HA 0.169 nan 4.420 nan 0.000 0.241 471 P C 0.308 177.350 177.300 -0.430 0.000 1.191 471 P CA 0.565 63.513 63.100 -0.253 0.000 0.771 471 P CB 0.048 31.427 31.700 -0.534 0.000 0.929 472 F N 1.071 120.967 119.950 -0.090 0.000 2.334 472 F HA 0.250 4.784 4.527 0.011 0.000 0.365 472 F C 1.677 176.993 175.800 -0.807 0.000 1.124 472 F CA -0.488 57.331 58.000 -0.303 0.000 1.166 472 F CB 0.228 39.127 39.000 -0.167 0.000 1.355 472 F HN -0.208 nan 8.300 nan 0.000 0.532 473 E N 1.798 121.411 120.200 -0.978 0.000 2.097 473 E HA -0.267 4.086 4.350 0.005 0.000 0.196 473 E C 1.790 177.899 176.600 -0.817 0.000 1.000 473 E CA 1.542 56.977 56.400 -1.610 0.000 0.804 473 E CB -0.145 29.048 29.700 -0.845 0.000 0.740 473 E HN 0.656 nan 8.360 nan 0.000 0.454 474 N N 0.757 119.229 118.700 -0.380 0.000 2.520 474 N HA -0.153 4.590 4.740 0.005 0.000 0.185 474 N C 1.535 176.992 175.510 -0.089 0.000 1.068 474 N CA 0.893 53.849 53.050 -0.156 0.000 0.911 474 N CB -0.180 38.251 38.487 -0.094 0.000 0.961 474 N HN 0.271 nan 8.380 nan 0.000 0.446 475 M N -1.199 118.322 119.600 -0.132 0.000 2.476 475 M HA 0.083 4.566 4.480 0.005 0.000 0.262 475 M C 1.106 177.511 176.300 0.176 0.000 1.111 475 M CA 0.366 55.675 55.300 0.016 0.000 1.127 475 M CB -0.084 32.549 32.600 0.054 0.000 1.376 475 M HN 0.064 nan 8.290 nan 0.000 0.465 476 W N 1.079 122.423 121.300 0.073 0.000 2.358 476 W HA -0.028 4.630 4.660 -0.003 0.000 0.303 476 W C -0.681 175.890 176.519 0.088 0.000 1.208 476 W CA 0.919 58.276 57.345 0.020 0.000 1.274 476 W CB -2.679 26.713 29.460 -0.113 0.000 1.138 476 W HN 0.180 nan 8.180 nan 0.000 0.515 477 P HA -0.108 nan 4.420 nan 0.000 0.215 477 P C 1.960 179.416 177.300 0.260 0.000 1.153 477 P CA 2.823 66.129 63.100 0.343 0.000 0.853 477 P CB -0.485 31.382 31.700 0.278 0.000 0.788 478 G N -0.431 108.479 108.800 0.184 0.000 2.408 478 G HA2 -0.211 3.752 3.960 0.005 0.000 0.217 478 G HA3 -0.211 3.752 3.960 0.005 0.000 0.217 478 G C 1.539 176.516 174.900 0.129 0.000 1.150 478 G CA 0.409 45.585 45.100 0.127 0.000 0.776 478 G HN 0.227 nan 8.290 nan 0.000 0.542 479 I N -0.380 120.283 120.570 0.155 0.000 2.163 479 I HA -0.157 4.016 4.170 0.005 0.000 0.243 479 I C 2.385 178.575 176.117 0.120 0.000 1.085 479 I CA 1.124 62.502 61.300 0.130 0.000 1.347 479 I CB -0.219 37.885 38.000 0.173 0.000 1.044 479 I HN 0.200 nan 8.210 nan 0.000 0.408 480 F N 0.861 120.819 119.950 0.013 0.000 2.146 480 F HA -0.150 4.382 4.527 0.008 0.000 0.298 480 F C 2.306 178.064 175.800 -0.070 0.000 1.096 480 F CA 1.359 59.337 58.000 -0.037 0.000 1.275 480 F CB -0.314 38.678 39.000 -0.014 0.000 1.008 480 F HN -0.244 nan 8.300 nan 0.000 0.480 481 V N -0.140 119.736 119.914 -0.063 0.000 2.295 481 V HA -0.332 3.791 4.120 0.005 0.000 0.246 481 V C 2.128 177.989 176.094 -0.389 0.000 1.049 481 V CA 2.263 64.383 62.300 -0.301 0.000 1.024 481 V CB -1.186 30.536 31.823 -0.168 0.000 0.648 481 V HN 0.548 nan 8.190 nan 0.000 0.447 482 Y N 0.344 120.494 120.300 -0.250 0.000 2.114 482 Y HA -0.338 4.215 4.550 0.005 0.000 0.282 482 Y C 2.499 178.265 175.900 -0.223 0.000 1.165 482 Y CA 2.248 60.251 58.100 -0.162 0.000 1.148 482 Y CB -0.306 38.083 38.460 -0.118 0.000 0.972 482 Y HN 0.161 nan 8.280 nan 0.000 0.504 483 M N -0.737 118.652 119.600 -0.352 0.000 2.108 483 M HA -0.260 4.223 4.480 0.005 0.000 0.261 483 M C 2.068 178.175 176.300 -0.322 0.000 1.066 483 M CA 1.438 56.376 55.300 -0.603 0.000 1.107 483 M CB -0.391 31.770 32.600 -0.732 0.000 1.356 483 M HN 0.317 nan 8.290 nan 0.000 0.406 484 I N -0.376 119.922 120.570 -0.453 0.000 2.179 484 I HA -0.293 3.881 4.170 0.005 0.000 0.242 484 I C 2.189 178.281 176.117 -0.041 0.000 1.088 484 I CA 1.949 63.075 61.300 -0.290 0.000 1.357 484 I CB -1.208 36.531 38.000 -0.434 0.000 1.051 484 I HN 0.417 nan 8.210 nan 0.000 0.409 485 H N -0.319 118.676 119.070 -0.125 0.000 2.387 485 H HA -0.131 4.429 4.556 0.006 0.000 0.299 485 H C 2.160 177.406 175.328 -0.136 0.000 1.090 485 H CA 0.867 56.859 56.048 -0.094 0.000 1.332 485 H CB 0.112 29.815 29.762 -0.098 0.000 1.386 485 H HN 0.154 nan 8.280 nan 0.000 0.516 486 R N 0.045 120.480 120.500 -0.109 0.000 2.299 486 R HA 0.033 4.376 4.340 0.005 0.000 0.197 486 R C 1.633 177.928 176.300 -0.009 0.000 0.971 486 R CA 0.310 56.331 56.100 -0.131 0.000 1.030 486 R CB 0.386 30.490 30.300 -0.326 0.000 0.932 486 R HN 0.123 nan 8.270 nan 0.000 0.477 487 S N -1.286 114.434 115.700 0.033 0.000 2.452 487 S HA 0.009 4.482 4.470 0.005 0.000 0.225 487 S C 1.032 175.644 174.600 0.020 0.000 1.057 487 S CA 0.238 58.451 58.200 0.021 0.000 0.949 487 S CB 0.579 63.809 63.200 0.050 0.000 0.836 487 S HN 0.405 nan 8.310 nan 0.000 0.518 488 C N 2.398 121.724 119.300 0.043 0.000 2.760 488 C HA 0.636 5.099 4.460 0.005 0.000 0.293 488 C C 1.168 176.171 174.990 0.022 0.000 1.383 488 C CA -0.810 58.228 59.018 0.034 0.000 1.771 488 C CB -1.297 26.474 27.740 0.052 0.000 2.353 488 C HN 0.708 nan 8.230 nan 0.000 0.578 489 G N 0.943 109.752 108.800 0.015 0.000 2.819 489 G HA2 -0.213 3.750 3.960 0.005 0.000 0.682 489 G HA3 -0.213 3.750 3.960 0.005 0.000 0.682 489 G C 0.466 175.351 174.900 -0.025 0.000 1.481 489 G CA 0.088 45.178 45.100 -0.016 0.000 0.904 489 G HN 0.293 nan 8.290 nan 0.000 0.563 490 T N -0.492 113.977 114.554 -0.142 0.000 3.215 490 T HA 0.258 4.611 4.350 0.005 0.000 0.254 490 T C 2.087 176.658 174.700 -0.214 0.000 1.149 490 T CA 1.833 63.700 62.100 -0.389 0.000 1.042 490 T CB -0.515 68.099 68.868 -0.424 0.000 0.966 490 T HN 1.448 nan 8.240 nan 0.000 0.534 491 S N -1.021 114.626 115.700 -0.087 0.000 2.540 491 S HA 0.073 4.546 4.470 0.005 0.000 0.222 491 S C 2.001 176.577 174.600 -0.039 0.000 1.008 491 S CA 0.134 58.300 58.200 -0.057 0.000 0.939 491 S CB -0.368 62.801 63.200 -0.052 0.000 0.865 491 S HN 0.752 nan 8.310 nan 0.000 0.499 492 C N -0.851 118.420 119.300 -0.048 0.000 2.935 492 C HA 0.569 5.032 4.460 0.005 0.000 0.308 492 C C 0.275 175.130 174.990 -0.225 0.000 1.263 492 C CA -0.912 58.019 59.018 -0.146 0.000 1.738 492 C CB -1.453 26.152 27.740 -0.225 0.000 2.237 492 C HN 0.351 nan 8.230 nan 0.000 0.600 493 F N 2.146 122.137 119.950 0.067 0.000 2.426 493 F HA 0.400 4.932 4.527 0.007 0.000 0.348 493 F C 0.538 176.376 175.800 0.063 0.000 1.124 493 F CA -0.444 57.585 58.000 0.049 0.000 1.008 493 F CB 0.800 39.825 39.000 0.042 0.000 1.139 493 F HN 0.089 nan 8.300 nan 0.000 0.452 494 E N 4.332 124.679 120.200 0.244 0.000 2.220 494 E HA -0.016 4.337 4.350 0.005 0.000 0.272 494 E C 0.879 177.562 176.600 0.138 0.000 1.099 494 E CA -0.142 56.346 56.400 0.148 0.000 0.907 494 E CB 0.845 30.602 29.700 0.096 0.000 1.022 494 E HN 0.693 nan 8.360 nan 0.000 0.428 495 L N 5.502 126.810 121.223 0.142 0.000 2.129 495 L HA -0.191 4.152 4.340 0.005 0.000 0.212 495 L C 1.848 178.764 176.870 0.076 0.000 1.087 495 L CA 1.963 56.884 54.840 0.135 0.000 0.757 495 L CB -0.344 41.807 42.059 0.153 0.000 0.896 495 L HN 0.633 nan 8.230 nan 0.000 0.434 496 E N -0.960 119.272 120.200 0.053 0.000 2.072 496 E HA -0.210 4.143 4.350 0.005 0.000 0.190 496 E C 2.171 178.769 176.600 -0.004 0.000 0.982 496 E CA 0.865 57.279 56.400 0.022 0.000 0.803 496 E CB 0.052 29.761 29.700 0.016 0.000 0.755 496 E HN 0.423 nan 8.360 nan 0.000 0.453 497 K N 0.209 120.610 120.400 0.002 0.000 2.057 497 K HA -0.173 4.151 4.320 0.005 0.000 0.207 497 K C 2.118 178.708 176.600 -0.016 0.000 1.049 497 K CA 0.954 57.226 56.287 -0.024 0.000 0.931 497 K CB -0.137 32.368 32.500 0.008 0.000 0.714 497 K HN 0.064 nan 8.250 nan 0.000 0.440 498 L N 0.777 121.999 121.223 -0.001 0.000 2.017 498 L HA -0.213 4.130 4.340 0.005 0.000 0.208 498 L C 2.029 178.936 176.870 0.061 0.000 1.073 498 L CA 1.760 56.581 54.840 -0.032 0.000 0.745 498 L CB -0.627 41.388 42.059 -0.073 0.000 0.894 498 L HN 0.225 nan 8.230 nan 0.000 0.432 499 C N -0.735 118.592 119.300 0.046 0.000 2.435 499 C HA -0.105 4.358 4.460 0.005 0.000 0.279 499 C C 2.918 177.915 174.990 0.012 0.000 1.321 499 C CA 0.954 60.002 59.018 0.050 0.000 1.752 499 C CB -1.001 26.762 27.740 0.039 0.000 1.959 499 C HN 0.570 nan 8.230 nan 0.000 0.500 500 R N -0.322 120.152 120.500 -0.043 0.000 2.096 500 R HA -0.128 4.215 4.340 0.005 0.000 0.235 500 R C 2.011 178.246 176.300 -0.108 0.000 1.127 500 R CA 1.566 57.571 56.100 -0.157 0.000 0.968 500 R CB -0.492 29.605 30.300 -0.339 0.000 0.861 500 R HN 0.518 nan 8.270 nan 0.000 0.440 501 F N 0.846 120.713 119.950 -0.139 0.000 2.075 501 F HA -0.127 4.405 4.527 0.009 0.000 0.297 501 F C 1.829 177.629 175.800 0.000 0.000 1.113 501 F CA 1.620 59.625 58.000 0.007 0.000 1.218 501 F CB -0.274 38.691 39.000 -0.058 0.000 0.984 501 F HN -0.048 nan 8.300 nan 0.000 0.472 502 I N -0.210 120.414 120.570 0.091 0.000 2.151 502 I HA -0.378 3.795 4.170 0.005 0.000 0.243 502 I C 2.302 178.310 176.117 -0.181 0.000 1.080 502 I CA 1.248 62.552 61.300 0.007 0.000 1.339 502 I CB -0.451 37.644 38.000 0.159 0.000 1.039 502 I HN 0.210 nan 8.210 nan 0.000 0.409 503 M N -0.391 119.127 119.600 -0.136 0.000 2.254 503 M HA -0.108 4.375 4.480 0.005 0.000 0.265 503 M C 2.471 178.628 176.300 -0.239 0.000 1.066 503 M CA 1.408 56.588 55.300 -0.199 0.000 1.123 503 M CB -1.202 31.336 32.600 -0.102 0.000 1.388 503 M HN 0.113 nan 8.290 nan 0.000 0.425 504 S N 0.302 115.896 115.700 -0.176 0.000 2.387 504 S HA -0.046 4.427 4.470 0.005 0.000 0.226 504 S C 2.160 176.578 174.600 -0.303 0.000 1.026 504 S CA 0.790 58.885 58.200 -0.175 0.000 0.972 504 S CB -0.120 63.052 63.200 -0.046 0.000 0.814 504 S HN 0.238 nan 8.310 nan 0.000 0.477 505 V N 2.397 122.057 119.914 -0.423 0.000 2.261 505 V HA -0.210 3.914 4.120 0.005 0.000 0.246 505 V C 2.463 178.364 176.094 -0.321 0.000 1.047 505 V CA 1.824 63.910 62.300 -0.355 0.000 1.015 505 V CB -0.558 31.067 31.823 -0.331 0.000 0.642 505 V HN 0.456 nan 8.190 nan 0.000 0.446 506 K N 0.355 120.279 120.400 -0.793 0.000 2.074 506 K HA -0.327 3.996 4.320 0.005 0.000 0.209 506 K C 2.231 178.524 176.600 -0.513 0.000 1.048 506 K CA 2.277 57.816 56.287 -1.248 0.000 0.926 506 K CB -0.180 31.341 32.500 -1.631 0.000 0.713 506 K HN 0.278 nan 8.250 nan 0.000 0.444 507 K N 1.219 121.403 120.400 -0.360 0.000 2.147 507 K HA -0.069 4.254 4.320 0.005 0.000 0.205 507 K C 1.275 177.796 176.600 -0.133 0.000 1.049 507 K CA 1.572 57.735 56.287 -0.206 0.000 0.936 507 K CB -0.030 32.369 32.500 -0.169 0.000 0.722 507 K HN 0.288 nan 8.250 nan 0.000 0.446 508 N N -0.370 118.246 118.700 -0.140 0.000 2.322 508 N HA -0.034 4.709 4.740 0.005 0.000 0.194 508 N C -0.600 174.817 175.510 -0.155 0.000 1.126 508 N CA 0.102 53.073 53.050 -0.131 0.000 0.845 508 N CB 0.286 38.669 38.487 -0.174 0.000 0.976 508 N HN 0.127 nan 8.380 nan 0.000 0.475 509 Y N 1.256 121.499 120.300 -0.096 0.000 2.301 509 Y HA 0.248 4.797 4.550 -0.001 0.000 0.325 509 Y C 0.963 176.862 175.900 -0.002 0.000 1.203 509 Y CA -0.193 57.900 58.100 -0.011 0.000 1.255 509 Y CB 0.907 39.409 38.460 0.071 0.000 1.232 509 Y HN -0.277 nan 8.280 nan 0.000 0.501 510 R N 1.246 121.847 120.500 0.169 0.000 2.758 510 R HA 0.469 4.812 4.340 0.005 0.000 0.265 510 R C -0.427 175.940 176.300 0.111 0.000 1.016 510 R CA -1.112 55.049 56.100 0.102 0.000 1.040 510 R CB 1.012 31.355 30.300 0.071 0.000 1.152 510 R HN 0.566 nan 8.270 nan 0.000 0.503 511 R N 1.644 122.184 120.500 0.067 0.000 3.701 511 R HA 0.105 4.448 4.340 0.005 0.000 0.210 511 R C -0.106 176.213 176.300 0.033 0.000 1.598 511 R CA -0.154 55.978 56.100 0.054 0.000 1.427 511 R CB -0.320 30.001 30.300 0.036 0.000 1.339 511 R HN 0.319 nan 8.270 nan 0.000 0.720 512 V N -1.429 118.507 119.914 0.036 0.000 2.850 512 V HA 0.409 4.532 4.120 0.005 0.000 0.315 512 V C -1.965 174.120 176.094 -0.016 0.000 1.064 512 V CA -2.274 60.026 62.300 -0.001 0.000 0.979 512 V CB 1.880 33.706 31.823 0.004 0.000 1.039 512 V HN 0.152 nan 8.190 nan 0.000 0.452 513 P HA -0.072 nan 4.420 nan 0.000 0.219 513 P C 0.440 177.713 177.300 -0.045 0.000 1.146 513 P CA 1.792 64.863 63.100 -0.048 0.000 0.808 513 P CB 0.050 31.704 31.700 -0.077 0.000 0.779 514 Y N -2.225 117.923 120.300 -0.253 0.000 3.012 514 Y HA 0.229 4.779 4.550 0.001 0.000 0.236 514 Y C 0.620 176.221 175.900 -0.499 0.000 1.017 514 Y CA 0.101 57.949 58.100 -0.419 0.000 1.364 514 Y CB -0.340 37.751 38.460 -0.615 0.000 1.491 514 Y HN -0.211 nan 8.280 nan 0.000 0.435 515 H N 2.651 121.391 119.070 -0.549 0.000 3.268 515 H HA 0.207 4.764 4.556 0.002 0.000 0.213 515 H C -0.745 174.472 175.328 -0.186 0.000 1.858 515 H CA 0.124 55.797 56.048 -0.624 0.000 1.386 515 H CB -1.015 28.236 29.762 -0.851 0.000 1.734 515 H HN 0.376 nan 8.280 nan 0.000 0.612 516 N N -1.594 117.049 118.700 -0.094 0.000 2.890 516 N HA -0.009 4.734 4.740 0.005 0.000 0.317 516 N C 0.880 176.329 175.510 -0.101 0.000 1.355 516 N CA -1.156 51.943 53.050 0.080 0.000 0.803 516 N CB 0.226 38.738 38.487 0.043 0.000 1.465 516 N HN 0.366 nan 8.380 nan 0.000 0.591 517 W N 0.246 121.351 121.300 -0.326 0.000 2.325 517 W HA -0.225 4.433 4.660 -0.003 0.000 0.299 517 W C 1.349 177.586 176.519 -0.470 0.000 1.215 517 W CA 1.597 58.609 57.345 -0.554 0.000 1.244 517 W CB 0.105 29.484 29.460 -0.134 0.000 1.140 517 W HN 0.674 nan 8.180 nan 0.000 0.523 518 K N -0.412 119.723 120.400 -0.442 0.000 2.097 518 K HA -0.301 4.022 4.320 0.005 0.000 0.205 518 K C 2.041 178.163 176.600 -0.796 0.000 1.050 518 K CA 1.993 57.694 56.287 -0.977 0.000 0.938 518 K CB -0.654 31.461 32.500 -0.641 0.000 0.718 518 K HN 0.189 nan 8.250 nan 0.000 0.442 519 H N 0.263 118.946 119.070 -0.645 0.000 2.321 519 H HA -0.027 4.531 4.556 0.005 0.000 0.300 519 H C 1.653 176.703 175.328 -0.464 0.000 1.087 519 H CA 2.031 57.730 56.048 -0.583 0.000 1.319 519 H CB -0.294 29.030 29.762 -0.730 0.000 1.379 519 H HN 0.295 nan 8.280 nan 0.000 0.501 520 A N 0.077 122.518 122.820 -0.631 0.000 1.892 520 A HA -0.188 4.135 4.320 0.005 0.000 0.218 520 A C 2.699 179.921 177.584 -0.603 0.000 1.188 520 A CA 2.272 53.963 52.037 -0.577 0.000 0.631 520 A CB -1.080 17.444 19.000 -0.793 0.000 0.822 520 A HN 0.355 nan 8.150 nan 0.000 0.447 521 V N -0.737 118.663 119.914 -0.855 0.000 2.488 521 V HA -0.165 3.958 4.120 0.005 0.000 0.246 521 V C 2.670 178.486 176.094 -0.464 0.000 1.046 521 V CA 2.233 64.095 62.300 -0.730 0.000 1.053 521 V CB -1.193 30.011 31.823 -1.030 0.000 0.679 521 V HN 0.598 nan 8.190 nan 0.000 0.458 522 T N 0.230 114.464 114.554 -0.534 0.000 2.720 522 T HA -0.169 4.184 4.350 0.005 0.000 0.268 522 T C 1.943 176.537 174.700 -0.177 0.000 1.037 522 T CA 1.680 63.578 62.100 -0.336 0.000 1.144 522 T CB -0.193 68.460 68.868 -0.358 0.000 0.864 522 T HN 0.285 nan 8.240 nan 0.000 0.444 523 V N 1.413 121.149 119.914 -0.297 0.000 2.379 523 V HA -0.092 4.031 4.120 0.005 0.000 0.245 523 V C 2.835 178.859 176.094 -0.117 0.000 1.044 523 V CA 1.516 63.671 62.300 -0.242 0.000 1.036 523 V CB -1.092 30.474 31.823 -0.429 0.000 0.664 523 V HN 0.513 nan 8.190 nan 0.000 0.453 524 A N -0.589 122.178 122.820 -0.088 0.000 1.902 524 A HA -0.284 4.040 4.320 0.005 0.000 0.217 524 A C 2.249 179.897 177.584 0.106 0.000 1.181 524 A CA 1.912 53.983 52.037 0.057 0.000 0.623 524 A CB -0.908 18.193 19.000 0.168 0.000 0.818 524 A HN 0.715 nan 8.150 nan 0.000 0.443 525 H N -0.657 118.420 119.070 0.011 0.000 2.319 525 H HA -0.205 4.354 4.556 0.006 0.000 0.299 525 H C 2.280 177.689 175.328 0.135 0.000 1.092 525 H CA 2.114 58.205 56.048 0.072 0.000 1.302 525 H CB -0.569 29.228 29.762 0.059 0.000 1.373 525 H HN 0.493 nan 8.280 nan 0.000 0.497 526 C N 0.915 120.218 119.300 0.006 0.000 2.413 526 C HA -0.190 4.273 4.460 0.005 0.000 0.276 526 C C 3.011 177.997 174.990 -0.007 0.000 1.236 526 C CA 1.462 60.487 59.018 0.011 0.000 1.735 526 C CB -1.218 26.593 27.740 0.117 0.000 2.031 526 C HN 0.694 nan 8.230 nan 0.000 0.474 527 M N -0.169 119.430 119.600 -0.003 0.000 2.108 527 M HA -0.150 4.333 4.480 0.005 0.000 0.261 527 M C 1.924 178.206 176.300 -0.031 0.000 1.066 527 M CA 2.126 57.417 55.300 -0.015 0.000 1.107 527 M CB -1.319 31.273 32.600 -0.013 0.000 1.356 527 M HN 0.624 nan 8.290 nan 0.000 0.406 528 Y N 0.396 120.600 120.300 -0.160 0.000 2.128 528 Y HA -0.193 4.361 4.550 0.006 0.000 0.284 528 Y C 2.119 177.864 175.900 -0.258 0.000 1.154 528 Y CA 2.408 60.393 58.100 -0.192 0.000 1.149 528 Y CB -0.794 37.554 38.460 -0.187 0.000 0.976 528 Y HN 0.303 nan 8.280 nan 0.000 0.505 529 A N 0.425 123.020 122.820 -0.376 0.000 1.902 529 A HA -0.156 4.167 4.320 0.005 0.000 0.217 529 A C 2.308 179.644 177.584 -0.414 0.000 1.181 529 A CA 1.920 53.580 52.037 -0.627 0.000 0.623 529 A CB -1.117 17.352 19.000 -0.886 0.000 0.818 529 A HN 0.594 nan 8.150 nan 0.000 0.443 530 I N -0.831 119.719 120.570 -0.032 0.000 2.142 530 I HA -0.240 3.933 4.170 0.005 0.000 0.240 530 I C 2.291 178.418 176.117 0.016 0.000 1.078 530 I CA 0.948 62.339 61.300 0.151 0.000 1.343 530 I CB -0.340 37.743 38.000 0.138 0.000 1.046 530 I HN 0.216 nan 8.210 nan 0.000 0.405 531 L N 0.294 121.466 121.223 -0.085 0.000 2.042 531 L HA -0.235 4.108 4.340 0.005 0.000 0.210 531 L C 2.553 179.342 176.870 -0.136 0.000 1.076 531 L CA 1.797 56.589 54.840 -0.081 0.000 0.749 531 L CB -1.142 40.844 42.059 -0.121 0.000 0.893 531 L HN 0.319 nan 8.230 nan 0.000 0.432 532 Q N -0.807 118.797 119.800 -0.326 0.000 2.224 532 Q HA -0.079 4.264 4.340 0.005 0.000 0.203 532 Q C 1.221 177.104 176.000 -0.195 0.000 0.970 532 Q CA 0.829 56.417 55.803 -0.359 0.000 0.865 532 Q CB -0.142 28.216 28.738 -0.634 0.000 0.922 532 Q HN 0.611 nan 8.270 nan 0.000 0.445 533 N N 0.546 119.172 118.700 -0.123 0.000 2.235 533 N HA 0.054 4.797 4.740 0.005 0.000 0.209 533 N C -0.198 175.340 175.510 0.047 0.000 1.122 533 N CA 0.094 53.135 53.050 -0.016 0.000 0.845 533 N CB 0.499 39.029 38.487 0.073 0.000 1.004 533 N HN 0.186 nan 8.380 nan 0.000 0.499 534 N N 0.900 119.629 118.700 0.048 0.000 2.646 534 N HA 0.027 4.770 4.740 0.005 0.000 0.303 534 N C -0.849 174.695 175.510 0.058 0.000 1.921 534 N CA -0.139 52.956 53.050 0.076 0.000 0.872 534 N CB 0.776 39.359 38.487 0.159 0.000 1.327 534 N HN 0.224 nan 8.380 nan 0.000 0.492 535 N N 0.128 118.837 118.700 0.015 0.000 2.407 535 N HA -0.017 4.726 4.740 0.005 0.000 0.250 535 N C 1.228 176.735 175.510 -0.006 0.000 1.236 535 N CA 1.616 54.668 53.050 0.004 0.000 0.879 535 N CB 0.573 39.050 38.487 -0.017 0.000 1.088 535 N HN 0.473 nan 8.380 nan 0.000 0.450 536 G N 2.651 111.448 108.800 -0.004 0.000 2.205 536 G HA2 -0.245 3.718 3.960 0.005 0.000 0.261 536 G HA3 -0.245 3.718 3.960 0.005 0.000 0.261 536 G C 0.879 175.730 174.900 -0.082 0.000 0.980 536 G CA 0.400 45.484 45.100 -0.028 0.000 0.632 536 G HN 0.539 nan 8.290 nan 0.000 0.533 537 L N -1.344 119.796 121.223 -0.138 0.000 2.162 537 L HA 0.339 4.682 4.340 0.005 0.000 0.205 537 L C 1.139 177.648 176.870 -0.601 0.000 1.086 537 L CA 0.903 55.502 54.840 -0.402 0.000 0.778 537 L CB -0.169 41.564 42.059 -0.544 0.000 0.928 537 L HN 0.231 nan 8.230 nan 0.000 0.446 538 F N -0.574 119.368 119.950 -0.015 0.000 2.507 538 F HA 0.282 4.812 4.527 0.006 0.000 0.327 538 F C 0.974 176.770 175.800 -0.007 0.000 1.068 538 F CA -1.053 56.941 58.000 -0.010 0.000 0.965 538 F CB 1.343 40.339 39.000 -0.006 0.000 1.192 538 F HN -0.189 nan 8.300 nan 0.000 0.476 539 T N -2.539 112.131 114.554 0.192 0.000 2.788 539 T HA 0.124 4.477 4.350 0.005 0.000 0.287 539 T C 0.743 175.497 174.700 0.090 0.000 1.007 539 T CA -0.645 61.515 62.100 0.100 0.000 1.005 539 T CB 0.785 69.697 68.868 0.072 0.000 1.012 539 T HN 0.509 nan 8.240 nan 0.000 0.530 540 D N 0.078 120.508 120.400 0.050 0.000 2.092 540 D HA -0.088 4.555 4.640 0.005 0.000 0.193 540 D C 2.088 178.410 176.300 0.037 0.000 0.994 540 D CA 1.079 55.099 54.000 0.033 0.000 0.828 540 D CB -0.208 40.596 40.800 0.006 0.000 0.963 540 D HN 0.431 nan 8.370 nan 0.000 0.450 541 L N 0.794 122.032 121.223 0.026 0.000 2.056 541 L HA -0.163 4.180 4.340 0.005 0.000 0.207 541 L C 2.390 179.281 176.870 0.034 0.000 1.078 541 L CA 1.182 56.030 54.840 0.013 0.000 0.749 541 L CB -0.207 41.840 42.059 -0.019 0.000 0.901 541 L HN 0.048 nan 8.230 nan 0.000 0.433 542 E N -0.370 119.861 120.200 0.052 0.000 2.058 542 E HA -0.249 4.104 4.350 0.005 0.000 0.194 542 E C 2.282 178.900 176.600 0.030 0.000 0.997 542 E CA 1.149 57.580 56.400 0.052 0.000 0.801 542 E CB -0.011 29.762 29.700 0.122 0.000 0.746 542 E HN 0.411 nan 8.360 nan 0.000 0.450 543 R N 0.772 121.303 120.500 0.052 0.000 2.096 543 R HA -0.097 4.246 4.340 0.005 0.000 0.235 543 R C 2.277 178.634 176.300 0.095 0.000 1.127 543 R CA 1.032 57.156 56.100 0.040 0.000 0.968 543 R CB -0.084 30.247 30.300 0.051 0.000 0.861 543 R HN 0.081 nan 8.270 nan 0.000 0.440 544 K N -0.251 120.235 120.400 0.144 0.000 1.985 544 K HA -0.082 4.241 4.320 0.005 0.000 0.210 544 K C 2.241 179.023 176.600 0.304 0.000 1.047 544 K CA 1.447 57.906 56.287 0.286 0.000 0.932 544 K CB -0.383 32.308 32.500 0.317 0.000 0.716 544 K HN 0.254 nan 8.250 nan 0.000 0.439 545 G N 1.638 110.556 108.800 0.195 0.000 2.446 545 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 545 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 545 G C 1.521 176.514 174.900 0.154 0.000 1.168 545 G CA 0.652 45.848 45.100 0.160 0.000 0.771 545 G HN 0.082 nan 8.290 nan 0.000 0.551 546 L N -0.233 121.043 121.223 0.088 0.000 2.093 546 L HA 0.050 4.393 4.340 0.005 0.000 0.208 546 L C 2.924 179.857 176.870 0.106 0.000 1.085 546 L CA 0.443 55.311 54.840 0.046 0.000 0.755 546 L CB -0.405 41.616 42.059 -0.064 0.000 0.904 546 L HN 0.198 nan 8.230 nan 0.000 0.435 547 L N -0.372 120.943 121.223 0.153 0.000 2.046 547 L HA -0.225 4.118 4.340 0.005 0.000 0.208 547 L C 2.459 179.570 176.870 0.401 0.000 1.077 547 L CA 1.350 56.336 54.840 0.243 0.000 0.747 547 L CB -0.266 41.890 42.059 0.162 0.000 0.896 547 L HN 0.209 nan 8.230 nan 0.000 0.432 548 I N -0.588 120.211 120.570 0.383 0.000 2.353 548 I HA -0.225 3.948 4.170 0.005 0.000 0.248 548 I C 2.768 179.076 176.117 0.319 0.000 1.119 548 I CA 0.898 62.434 61.300 0.394 0.000 1.417 548 I CB -0.384 37.848 38.000 0.386 0.000 1.078 548 I HN 0.177 nan 8.210 nan 0.000 0.421 549 A N 0.216 123.197 122.820 0.267 0.000 1.873 549 A HA -0.282 4.041 4.320 0.005 0.000 0.218 549 A C 2.449 180.164 177.584 0.217 0.000 1.193 549 A CA 2.140 54.318 52.037 0.234 0.000 0.629 549 A CB -1.384 17.714 19.000 0.164 0.000 0.826 549 A HN 0.543 nan 8.150 nan 0.000 0.447 550 C N -1.499 117.886 119.300 0.141 0.000 2.413 550 C HA -0.088 4.375 4.460 0.005 0.000 0.277 550 C C 2.564 177.657 174.990 0.173 0.000 1.265 550 C CA 1.205 60.258 59.018 0.057 0.000 1.752 550 C CB -1.519 26.218 27.740 -0.005 0.000 1.998 550 C HN 0.670 nan 8.230 nan 0.000 0.489 551 L N 0.298 121.599 121.223 0.130 0.000 2.109 551 L HA -0.040 4.303 4.340 0.005 0.000 0.207 551 L C 2.063 179.062 176.870 0.215 0.000 1.086 551 L CA 1.973 56.811 54.840 -0.004 0.000 0.760 551 L CB -0.414 41.480 42.059 -0.274 0.000 0.910 551 L HN 0.391 nan 8.230 nan 0.000 0.437 552 C N -0.093 119.372 119.300 0.275 0.000 2.791 552 C HA 0.121 4.584 4.460 0.005 0.000 0.270 552 C C 2.360 177.473 174.990 0.205 0.000 1.257 552 C CA 0.034 59.214 59.018 0.270 0.000 1.699 552 C CB -1.770 26.114 27.740 0.240 0.000 1.904 552 C HN 0.661 nan 8.230 nan 0.000 0.603 553 H N -0.183 118.971 119.070 0.140 0.000 2.521 553 H HA -0.027 4.533 4.556 0.007 0.000 0.286 553 H C 0.075 175.347 175.328 -0.094 0.000 1.034 553 H CA 1.235 57.343 56.048 0.100 0.000 1.278 553 H CB -0.215 29.610 29.762 0.105 0.000 1.386 553 H HN 0.308 nan 8.280 nan 0.000 0.567 554 D N 0.883 120.845 120.400 -0.731 0.000 2.538 554 D HA 0.125 4.769 4.640 0.005 0.000 0.231 554 D C -0.061 175.591 176.300 -1.080 0.000 1.229 554 D CA -0.508 52.868 54.000 -1.041 0.000 0.828 554 D CB 0.145 40.678 40.800 -0.444 0.000 1.035 554 D HN 0.106 nan 8.370 nan 0.000 0.495 555 L N 1.453 122.119 121.223 -0.927 0.000 2.601 555 L HA 0.000 4.344 4.340 0.005 0.000 0.277 555 L C 0.727 177.384 176.870 -0.355 0.000 1.219 555 L CA 0.894 55.232 54.840 -0.838 0.000 0.915 555 L CB -0.120 41.717 42.059 -0.370 0.000 1.160 555 L HN 0.155 nan 8.230 nan 0.000 0.494 556 D N 1.499 121.671 120.400 -0.381 0.000 2.870 556 D HA -0.256 4.387 4.640 0.005 0.000 0.228 556 D C 0.182 176.550 176.300 0.113 0.000 1.147 556 D CA 0.782 54.760 54.000 -0.037 0.000 0.757 556 D CB -1.135 39.736 40.800 0.117 0.000 1.091 556 D HN 0.656 nan 8.370 nan 0.000 0.429 557 H N 0.490 119.553 119.070 -0.012 0.000 2.803 557 H HA 0.290 4.848 4.556 0.002 0.000 0.330 557 H C 1.147 176.481 175.328 0.010 0.000 1.057 557 H CA 0.500 56.586 56.048 0.064 0.000 1.458 557 H CB 0.628 30.377 29.762 -0.021 0.000 1.470 557 H HN 0.213 nan 8.280 nan 0.000 0.560 558 R N 2.196 122.708 120.500 0.020 0.000 2.468 558 R HA 0.146 4.489 4.340 0.005 0.000 0.280 558 R C 1.130 177.296 176.300 -0.223 0.000 0.963 558 R CA 0.429 56.533 56.100 0.006 0.000 1.083 558 R CB 0.725 31.081 30.300 0.093 0.000 1.200 558 R HN 0.980 nan 8.270 nan 0.000 0.541 559 G N 0.391 109.193 108.800 0.004 0.000 2.176 559 G HA2 -0.276 3.688 3.960 0.005 0.000 0.253 559 G HA3 -0.276 3.688 3.960 0.005 0.000 0.253 559 G C -0.127 174.549 174.900 -0.373 0.000 0.979 559 G CA -0.226 44.753 45.100 -0.201 0.000 0.641 559 G HN 0.188 nan 8.290 nan 0.000 0.530 560 F N 1.915 121.884 119.950 0.033 0.000 2.450 560 F HA 0.694 5.227 4.527 0.009 0.000 0.332 560 F C 1.000 176.803 175.800 0.005 0.000 1.093 560 F CA -0.646 57.350 58.000 -0.007 0.000 1.003 560 F CB 1.771 40.751 39.000 -0.034 0.000 1.151 560 F HN 0.248 nan 8.300 nan 0.000 0.474 561 S N 1.396 117.264 115.700 0.280 0.000 2.593 561 S HA 0.139 4.612 4.470 0.005 0.000 0.269 561 S C 0.972 175.666 174.600 0.156 0.000 1.334 561 S CA -0.722 57.593 58.200 0.192 0.000 1.015 561 S CB 0.654 63.961 63.200 0.178 0.000 0.912 561 S HN 0.618 nan 8.310 nan 0.000 0.541 562 N N 1.742 120.503 118.700 0.101 0.000 2.137 562 N HA -0.108 4.635 4.740 0.005 0.000 0.190 562 N C 1.833 177.393 175.510 0.083 0.000 1.017 562 N CA 1.634 54.726 53.050 0.070 0.000 0.859 562 N CB -0.930 37.597 38.487 0.066 0.000 1.002 562 N HN 0.681 nan 8.380 nan 0.000 0.428 563 S N 0.193 115.957 115.700 0.107 0.000 2.368 563 S HA -0.148 4.325 4.470 0.005 0.000 0.225 563 S C 1.784 176.452 174.600 0.114 0.000 1.030 563 S CA 0.697 58.956 58.200 0.098 0.000 0.999 563 S CB -0.461 62.799 63.200 0.099 0.000 0.844 563 S HN 0.459 nan 8.310 nan 0.000 0.459 564 Y N 2.589 122.920 120.300 0.053 0.000 2.145 564 Y HA -0.081 4.474 4.550 0.008 0.000 0.286 564 Y C 1.929 177.847 175.900 0.030 0.000 1.145 564 Y CA 1.198 59.321 58.100 0.039 0.000 1.148 564 Y CB -0.485 37.993 38.460 0.030 0.000 0.981 564 Y HN 0.119 nan 8.280 nan 0.000 0.507 565 L N 0.254 121.448 121.223 -0.048 0.000 2.079 565 L HA -0.274 4.069 4.340 0.005 0.000 0.210 565 L C 2.565 179.419 176.870 -0.028 0.000 1.081 565 L CA 2.076 56.852 54.840 -0.106 0.000 0.752 565 L CB -0.907 41.100 42.059 -0.087 0.000 0.896 565 L HN 0.405 nan 8.230 nan 0.000 0.433 566 Q N 0.876 120.667 119.800 -0.016 0.000 1.993 566 Q HA -0.230 4.113 4.340 0.005 0.000 0.202 566 Q C 2.214 178.190 176.000 -0.040 0.000 0.984 566 Q CA 1.697 57.498 55.803 -0.004 0.000 0.837 566 Q CB 0.085 28.831 28.738 0.014 0.000 0.902 566 Q HN 0.396 nan 8.270 nan 0.000 0.423 567 K N -0.264 120.097 120.400 -0.065 0.000 2.103 567 K HA -0.175 4.148 4.320 0.005 0.000 0.207 567 K C 1.848 178.355 176.600 -0.155 0.000 1.048 567 K CA 1.426 57.660 56.287 -0.089 0.000 0.930 567 K CB -0.297 32.174 32.500 -0.048 0.000 0.716 567 K HN 0.208 nan 8.250 nan 0.000 0.444 568 F N 1.873 121.559 119.950 -0.439 0.000 2.451 568 F HA -0.151 4.382 4.527 0.010 0.000 0.299 568 F C 0.221 175.890 175.800 -0.218 0.000 1.101 568 F CA 0.999 58.741 58.000 -0.429 0.000 1.436 568 F CB 0.125 38.710 39.000 -0.692 0.000 1.074 568 F HN 0.115 nan 8.300 nan 0.000 0.553 569 D N 0.299 120.653 120.400 -0.076 0.000 2.746 569 D HA -0.291 4.352 4.640 0.005 0.000 0.236 569 D C -0.096 176.223 176.300 0.033 0.000 1.129 569 D CA 0.480 54.436 54.000 -0.073 0.000 0.691 569 D CB -2.156 38.537 40.800 -0.178 0.000 1.077 569 D HN 0.477 nan 8.370 nan 0.000 0.432 570 H N -0.520 118.616 119.070 0.111 0.000 2.815 570 H HA 0.106 4.665 4.556 0.005 0.000 0.350 570 H C -1.412 173.928 175.328 0.020 0.000 1.080 570 H CA -0.310 55.826 56.048 0.146 0.000 1.433 570 H CB 1.096 30.888 29.762 0.050 0.000 1.432 570 H HN 0.043 nan 8.280 nan 0.000 0.592 571 P HA -0.168 nan 4.420 nan 0.000 0.216 571 P C 1.862 179.144 177.300 -0.031 0.000 1.153 571 P CA 1.128 64.122 63.100 -0.178 0.000 0.858 571 P CB 0.165 31.704 31.700 -0.269 0.000 0.789 572 L N -1.266 120.065 121.223 0.180 0.000 2.127 572 L HA -0.195 4.148 4.340 0.005 0.000 0.211 572 L C 2.393 179.315 176.870 0.087 0.000 1.089 572 L CA 1.445 56.359 54.840 0.123 0.000 0.757 572 L CB -1.011 41.136 42.059 0.147 0.000 0.899 572 L HN -0.025 nan 8.230 nan 0.000 0.434 573 A N -0.274 122.615 122.820 0.116 0.000 2.015 573 A HA -0.064 4.259 4.320 0.005 0.000 0.219 573 A C 2.501 180.097 177.584 0.020 0.000 1.163 573 A CA 1.444 53.524 52.037 0.072 0.000 0.646 573 A CB -0.455 18.586 19.000 0.068 0.000 0.806 573 A HN 0.394 nan 8.150 nan 0.000 0.448 574 A N -0.710 122.098 122.820 -0.020 0.000 1.897 574 A HA 0.098 4.421 4.320 0.005 0.000 0.215 574 A C 2.064 179.589 177.584 -0.098 0.000 1.181 574 A CA 1.515 53.521 52.037 -0.052 0.000 0.620 574 A CB -0.466 18.495 19.000 -0.065 0.000 0.821 574 A HN 0.491 nan 8.150 nan 0.000 0.443 575 L N -1.600 119.505 121.223 -0.198 0.000 2.044 575 L HA 0.045 4.389 4.340 0.005 0.000 0.205 575 L C 0.000 176.632 176.870 -0.398 0.000 1.075 575 L CA 1.416 56.011 54.840 -0.410 0.000 0.747 575 L CB -0.317 41.302 42.059 -0.733 0.000 0.903 575 L HN 0.451 nan 8.230 nan 0.000 0.435 576 Y N -0.859 119.465 120.300 0.041 0.000 2.555 576 Y HA 0.240 4.792 4.550 0.004 0.000 0.326 576 Y C 1.523 177.441 175.900 0.030 0.000 0.984 576 Y CA -0.247 57.877 58.100 0.040 0.000 1.298 576 Y CB 0.807 39.295 38.460 0.047 0.000 1.094 576 Y HN 0.041 nan 8.280 nan 0.000 0.500 577 S N 0.320 116.109 115.700 0.148 0.000 2.356 577 S HA -0.067 4.406 4.470 0.005 0.000 0.223 577 S C 0.739 175.394 174.600 0.092 0.000 1.032 577 S CA 1.022 59.276 58.200 0.091 0.000 1.005 577 S CB -0.243 62.995 63.200 0.063 0.000 0.867 577 S HN 0.505 nan 8.310 nan 0.000 0.449 578 T N 1.416 116.030 114.554 0.100 0.000 2.940 578 T HA 0.572 4.925 4.350 0.005 0.000 0.288 578 T C -0.027 174.720 174.700 0.079 0.000 1.033 578 T CA -0.328 61.820 62.100 0.079 0.000 1.033 578 T CB 1.448 70.355 68.868 0.064 0.000 1.079 578 T HN 0.279 nan 8.240 nan 0.000 0.496 579 S N 1.084 116.821 115.700 0.062 0.000 3.477 579 S HA -0.193 4.280 4.470 0.005 0.000 0.371 579 S C 1.545 176.152 174.600 0.011 0.000 0.965 579 S CA 0.773 58.998 58.200 0.041 0.000 1.239 579 S CB -1.806 61.411 63.200 0.027 0.000 0.918 579 S HN 0.900 nan 8.310 nan 0.000 0.498 580 T N 1.586 116.167 114.554 0.045 0.000 2.607 580 T HA -0.167 4.186 4.350 0.005 0.000 0.267 580 T C 2.016 176.700 174.700 -0.027 0.000 1.049 580 T CA 1.617 63.767 62.100 0.083 0.000 1.162 580 T CB -0.179 68.739 68.868 0.084 0.000 0.863 580 T HN 0.401 nan 8.240 nan 0.000 0.424 581 M N 0.878 120.406 119.600 -0.121 0.000 2.132 581 M HA -0.006 4.477 4.480 0.005 0.000 0.263 581 M C 2.233 178.192 176.300 -0.569 0.000 1.065 581 M CA 1.497 56.587 55.300 -0.350 0.000 1.122 581 M CB -1.235 31.169 32.600 -0.326 0.000 1.365 581 M HN 0.196 nan 8.290 nan 0.000 0.411 582 E N 0.030 120.092 120.200 -0.229 0.000 2.110 582 E HA -0.161 4.192 4.350 0.005 0.000 0.193 582 E C 2.063 178.606 176.600 -0.096 0.000 0.988 582 E CA 0.999 57.375 56.400 -0.041 0.000 0.804 582 E CB -0.298 29.458 29.700 0.093 0.000 0.745 582 E HN 0.548 nan 8.360 nan 0.000 0.458 583 Q N -0.738 118.913 119.800 -0.250 0.000 2.167 583 Q HA -0.183 4.160 4.340 0.005 0.000 0.202 583 Q C 1.881 177.545 176.000 -0.560 0.000 0.970 583 Q CA 1.403 56.914 55.803 -0.487 0.000 0.855 583 Q CB -0.130 28.050 28.738 -0.930 0.000 0.911 583 Q HN 0.441 nan 8.270 nan 0.000 0.438 584 H N -0.071 118.688 119.070 -0.519 0.000 2.403 584 H HA -0.083 4.475 4.556 0.003 0.000 0.298 584 H C 1.759 177.039 175.328 -0.080 0.000 1.059 584 H CA 1.501 57.429 56.048 -0.200 0.000 1.363 584 H CB 0.163 29.873 29.762 -0.086 0.000 1.410 584 H HN 0.248 nan 8.280 nan 0.000 0.528 585 H N -0.836 118.195 119.070 -0.066 0.000 2.352 585 H HA -0.146 4.412 4.556 0.005 0.000 0.299 585 H C 2.018 177.328 175.328 -0.030 0.000 1.097 585 H CA 1.460 57.458 56.048 -0.083 0.000 1.311 585 H CB -0.913 28.862 29.762 0.021 0.000 1.377 585 H HN 0.421 nan 8.280 nan 0.000 0.504 586 F N 1.178 121.135 119.950 0.012 0.000 2.146 586 F HA -0.167 4.363 4.527 0.005 0.000 0.298 586 F C 2.759 178.545 175.800 -0.023 0.000 1.096 586 F CA 1.375 59.378 58.000 0.005 0.000 1.275 586 F CB -0.419 38.572 39.000 -0.015 0.000 1.008 586 F HN 0.011 nan 8.300 nan 0.000 0.480 587 S N -0.327 115.297 115.700 -0.127 0.000 2.383 587 S HA -0.215 4.258 4.470 0.005 0.000 0.229 587 S C 2.045 176.506 174.600 -0.231 0.000 1.030 587 S CA 1.413 59.510 58.200 -0.171 0.000 1.002 587 S CB -0.355 62.863 63.200 0.030 0.000 0.829 587 S HN 0.509 nan 8.310 nan 0.000 0.467 588 Q N 0.159 119.795 119.800 -0.272 0.000 2.119 588 Q HA -0.057 4.286 4.340 0.005 0.000 0.201 588 Q C 2.320 178.214 176.000 -0.177 0.000 0.972 588 Q CA 1.630 57.285 55.803 -0.247 0.000 0.847 588 Q CB -1.028 27.530 28.738 -0.300 0.000 0.903 588 Q HN 0.557 nan 8.270 nan 0.000 0.433 589 T N 1.108 115.564 114.554 -0.163 0.000 2.708 589 T HA -0.102 4.251 4.350 0.005 0.000 0.266 589 T C 2.144 176.805 174.700 -0.066 0.000 1.037 589 T CA 1.324 63.386 62.100 -0.064 0.000 1.146 589 T CB -0.293 68.574 68.868 -0.001 0.000 0.865 589 T HN 0.024 nan 8.240 nan 0.000 0.435 590 V N 1.573 121.322 119.914 -0.274 0.000 2.233 590 V HA -0.206 3.917 4.120 0.005 0.000 0.247 590 V C 2.734 178.805 176.094 -0.039 0.000 1.050 590 V CA 2.058 64.248 62.300 -0.183 0.000 1.010 590 V CB -0.931 30.703 31.823 -0.314 0.000 0.637 590 V HN 0.447 nan 8.190 nan 0.000 0.444 591 S N -0.232 115.422 115.700 -0.077 0.000 2.374 591 S HA -0.176 4.297 4.470 0.005 0.000 0.227 591 S C 1.839 176.409 174.600 -0.050 0.000 1.037 591 S CA 1.849 60.019 58.200 -0.051 0.000 1.024 591 S CB -0.408 62.749 63.200 -0.072 0.000 0.861 591 S HN 0.509 nan 8.310 nan 0.000 0.456 592 I N 1.000 121.535 120.570 -0.058 0.000 2.315 592 I HA -0.136 4.037 4.170 0.005 0.000 0.248 592 I C 2.022 178.208 176.117 0.115 0.000 1.117 592 I CA 0.928 62.178 61.300 -0.083 0.000 1.404 592 I CB -0.347 37.543 38.000 -0.182 0.000 1.071 592 I HN 0.239 nan 8.210 nan 0.000 0.419 593 L N 0.144 121.532 121.223 0.275 0.000 2.083 593 L HA -0.234 4.109 4.340 0.005 0.000 0.209 593 L C 2.128 179.140 176.870 0.237 0.000 1.083 593 L CA 1.447 56.498 54.840 0.352 0.000 0.752 593 L CB -0.415 41.853 42.059 0.347 0.000 0.899 593 L HN 0.338 nan 8.230 nan 0.000 0.433 594 Q N -0.445 119.440 119.800 0.141 0.000 2.415 594 Q HA 0.052 4.395 4.340 0.005 0.000 0.206 594 Q C -0.376 175.653 176.000 0.048 0.000 0.946 594 Q CA -0.237 55.624 55.803 0.096 0.000 0.951 594 Q CB 0.319 29.099 28.738 0.070 0.000 1.026 594 Q HN 0.225 nan 8.270 nan 0.000 0.510 595 L N 1.276 122.501 121.223 0.003 0.000 2.417 595 L HA 0.074 4.417 4.340 0.005 0.000 0.268 595 L C 0.539 177.488 176.870 0.132 0.000 1.158 595 L CA 0.142 54.941 54.840 -0.069 0.000 0.819 595 L CB 0.505 42.251 42.059 -0.523 0.000 1.112 595 L HN 0.092 nan 8.230 nan 0.000 0.458 596 E N 1.646 121.924 120.200 0.130 0.000 2.493 596 E HA 0.238 4.591 4.350 0.005 0.000 0.255 596 E C 0.906 177.656 176.600 0.250 0.000 0.999 596 E CA 0.825 57.317 56.400 0.153 0.000 0.934 596 E CB 0.078 29.834 29.700 0.094 0.000 0.940 596 E HN 0.796 nan 8.360 nan 0.000 0.473 597 G N 4.441 113.342 108.800 0.169 0.000 2.159 597 G HA2 -0.288 3.675 3.960 0.005 0.000 0.256 597 G HA3 -0.288 3.675 3.960 0.005 0.000 0.256 597 G C 0.343 175.248 174.900 0.008 0.000 0.977 597 G CA 0.555 45.702 45.100 0.079 0.000 0.652 597 G HN 0.770 nan 8.290 nan 0.000 0.531 598 H N -0.687 118.437 119.070 0.089 0.000 2.740 598 H HA 0.226 4.784 4.556 0.004 0.000 0.265 598 H C 1.291 176.700 175.328 0.135 0.000 0.978 598 H CA 0.250 56.389 56.048 0.151 0.000 1.198 598 H CB 0.376 30.249 29.762 0.185 0.000 1.467 598 H HN 0.280 nan 8.280 nan 0.000 0.511 599 N N 2.246 121.061 118.700 0.192 0.000 2.498 599 N HA -0.035 4.708 4.740 0.005 0.000 0.277 599 N C 1.174 176.712 175.510 0.046 0.000 1.208 599 N CA -0.122 53.014 53.050 0.142 0.000 1.029 599 N CB -0.306 38.270 38.487 0.149 0.000 1.403 599 N HN 0.509 nan 8.380 nan 0.000 0.500 600 I N -1.399 119.074 120.570 -0.161 0.000 2.916 600 I HA -0.032 4.141 4.170 0.005 0.000 0.267 600 I C 0.095 176.162 176.117 -0.083 0.000 1.263 600 I CA 1.055 62.222 61.300 -0.221 0.000 1.471 600 I CB -0.385 37.229 38.000 -0.643 0.000 1.089 600 I HN 0.173 nan 8.210 nan 0.000 0.468 601 F N 1.483 121.581 119.950 0.246 0.000 2.684 601 F HA 0.201 4.731 4.527 0.005 0.000 0.298 601 F C 2.203 178.115 175.800 0.187 0.000 1.120 601 F CA -0.215 57.940 58.000 0.258 0.000 1.332 601 F CB 0.167 39.401 39.000 0.389 0.000 0.986 601 F HN 0.107 nan 8.300 nan 0.000 0.524 602 S N -1.276 114.562 115.700 0.231 0.000 2.423 602 S HA -0.188 4.285 4.470 0.005 0.000 0.231 602 S C 2.125 176.780 174.600 0.091 0.000 1.014 602 S CA 1.396 59.666 58.200 0.115 0.000 0.965 602 S CB -0.982 62.261 63.200 0.072 0.000 0.785 602 S HN 0.498 nan 8.310 nan 0.000 0.495 603 T N -0.386 114.228 114.554 0.100 0.000 3.035 603 T HA 0.186 4.539 4.350 0.005 0.000 0.268 603 T C 0.552 175.290 174.700 0.062 0.000 1.109 603 T CA -0.027 62.108 62.100 0.059 0.000 1.119 603 T CB -0.565 68.320 68.868 0.028 0.000 0.900 603 T HN 0.144 nan 8.240 nan 0.000 0.503 604 L N 3.380 124.671 121.223 0.113 0.000 2.436 604 L HA 0.389 4.732 4.340 0.005 0.000 0.265 604 L C 0.984 177.905 176.870 0.086 0.000 1.168 604 L CA -0.211 54.692 54.840 0.105 0.000 0.815 604 L CB 0.989 43.148 42.059 0.166 0.000 1.109 604 L HN 0.427 nan 8.230 nan 0.000 0.462 605 S N 0.712 116.449 115.700 0.062 0.000 2.580 605 S HA 0.061 4.534 4.470 0.005 0.000 0.266 605 S C 1.302 175.951 174.600 0.083 0.000 1.354 605 S CA -0.110 58.122 58.200 0.053 0.000 1.008 605 S CB 0.386 63.609 63.200 0.037 0.000 0.898 605 S HN 0.571 nan 8.310 nan 0.000 0.555 606 S N 1.779 117.515 115.700 0.061 0.000 2.370 606 S HA -0.129 4.344 4.470 0.005 0.000 0.226 606 S C 2.218 176.891 174.600 0.122 0.000 1.033 606 S CA 1.598 59.848 58.200 0.084 0.000 1.011 606 S CB -0.762 62.465 63.200 0.045 0.000 0.852 606 S HN 0.754 nan 8.310 nan 0.000 0.457 607 S N 1.463 117.208 115.700 0.075 0.000 2.353 607 S HA -0.141 4.332 4.470 0.005 0.000 0.222 607 S C 1.861 176.491 174.600 0.049 0.000 1.035 607 S CA 1.141 59.376 58.200 0.057 0.000 1.025 607 S CB -0.373 62.848 63.200 0.035 0.000 0.902 607 S HN 0.561 nan 8.310 nan 0.000 0.440 608 E N -0.427 119.800 120.200 0.045 0.000 2.204 608 E HA -0.163 4.190 4.350 0.005 0.000 0.195 608 E C 1.765 178.355 176.600 -0.018 0.000 0.990 608 E CA 0.916 57.322 56.400 0.009 0.000 0.821 608 E CB -0.176 29.532 29.700 0.013 0.000 0.750 608 E HN 0.604 nan 8.360 nan 0.000 0.477 609 Y N 1.924 122.182 120.300 -0.069 0.000 2.133 609 Y HA -0.197 4.356 4.550 0.005 0.000 0.287 609 Y C 1.949 177.800 175.900 -0.082 0.000 1.134 609 Y CA 1.773 59.817 58.100 -0.093 0.000 1.133 609 Y CB 0.042 38.503 38.460 0.000 0.000 0.987 609 Y HN -0.041 nan 8.280 nan 0.000 0.502 610 E N -0.166 120.075 120.200 0.069 0.000 2.085 610 E HA -0.330 4.023 4.350 0.005 0.000 0.194 610 E C 2.241 178.797 176.600 -0.072 0.000 0.994 610 E CA 1.460 57.864 56.400 0.007 0.000 0.801 610 E CB -0.272 29.469 29.700 0.068 0.000 0.743 610 E HN 0.599 nan 8.360 nan 0.000 0.453 611 Q N 0.698 120.459 119.800 -0.065 0.000 2.002 611 Q HA -0.186 4.157 4.340 0.005 0.000 0.204 611 Q C 2.372 178.296 176.000 -0.127 0.000 0.988 611 Q CA 1.651 57.411 55.803 -0.072 0.000 0.843 611 Q CB -0.167 28.541 28.738 -0.050 0.000 0.908 611 Q HN 0.208 nan 8.270 nan 0.000 0.420 612 V N 0.734 120.513 119.914 -0.226 0.000 2.490 612 V HA -0.210 3.913 4.120 0.005 0.000 0.250 612 V C 2.194 178.119 176.094 -0.281 0.000 1.061 612 V CA 1.126 63.240 62.300 -0.310 0.000 1.064 612 V CB -0.290 31.172 31.823 -0.601 0.000 0.670 612 V HN 0.419 nan 8.190 nan 0.000 0.461 613 L N -0.156 120.878 121.223 -0.317 0.000 2.141 613 L HA -0.097 4.246 4.340 0.005 0.000 0.209 613 L C 2.486 179.356 176.870 0.000 0.000 1.094 613 L CA 2.077 56.854 54.840 -0.106 0.000 0.763 613 L CB -1.233 40.739 42.059 -0.145 0.000 0.908 613 L HN 0.458 nan 8.230 nan 0.000 0.437 614 E N 0.378 120.534 120.200 -0.073 0.000 2.072 614 E HA -0.137 4.216 4.350 0.005 0.000 0.190 614 E C 2.210 178.751 176.600 -0.098 0.000 0.982 614 E CA 0.880 57.223 56.400 -0.095 0.000 0.803 614 E CB -0.111 29.551 29.700 -0.064 0.000 0.755 614 E HN 0.395 nan 8.360 nan 0.000 0.453 615 I N 0.186 120.716 120.570 -0.067 0.000 2.163 615 I HA -0.300 3.873 4.170 0.005 0.000 0.243 615 I C 2.235 178.337 176.117 -0.025 0.000 1.085 615 I CA 1.176 62.452 61.300 -0.041 0.000 1.347 615 I CB -0.262 37.719 38.000 -0.031 0.000 1.044 615 I HN 0.158 nan 8.210 nan 0.000 0.408 616 I N -0.046 120.530 120.570 0.011 0.000 2.202 616 I HA -0.293 3.880 4.170 0.005 0.000 0.242 616 I C 2.797 178.927 176.117 0.021 0.000 1.091 616 I CA 1.217 62.581 61.300 0.106 0.000 1.368 616 I CB -0.397 37.755 38.000 0.254 0.000 1.058 616 I HN 0.170 nan 8.210 nan 0.000 0.410 617 R N 1.428 121.768 120.500 -0.266 0.000 2.080 617 R HA -0.221 4.122 4.340 0.005 0.000 0.236 617 R C 2.298 178.382 176.300 -0.360 0.000 1.137 617 R CA 1.824 57.424 56.100 -0.834 0.000 0.943 617 R CB -0.101 29.433 30.300 -1.276 0.000 0.846 617 R HN 0.274 nan 8.270 nan 0.000 0.431 618 K N -0.385 119.884 120.400 -0.218 0.000 2.097 618 K HA -0.105 4.218 4.320 0.005 0.000 0.206 618 K C 2.067 178.636 176.600 -0.051 0.000 1.049 618 K CA 1.377 57.596 56.287 -0.113 0.000 0.933 618 K CB -0.109 32.347 32.500 -0.073 0.000 0.717 618 K HN 0.242 nan 8.250 nan 0.000 0.442 619 A N 1.342 124.145 122.820 -0.028 0.000 1.898 619 A HA -0.097 4.226 4.320 0.005 0.000 0.216 619 A C 2.087 179.698 177.584 0.044 0.000 1.181 619 A CA 1.073 53.113 52.037 0.006 0.000 0.620 619 A CB -0.461 18.546 19.000 0.011 0.000 0.819 619 A HN 0.145 nan 8.150 nan 0.000 0.442 620 I N 0.107 120.725 120.570 0.080 0.000 2.202 620 I HA -0.214 3.959 4.170 0.005 0.000 0.242 620 I C 2.088 178.286 176.117 0.135 0.000 1.091 620 I CA 0.909 62.308 61.300 0.166 0.000 1.368 620 I CB -0.296 37.850 38.000 0.244 0.000 1.058 620 I HN 0.236 nan 8.210 nan 0.000 0.410 621 I N 1.235 121.832 120.570 0.046 0.000 2.361 621 I HA -0.237 3.936 4.170 0.005 0.000 0.251 621 I C 2.806 178.957 176.117 0.058 0.000 1.133 621 I CA 1.439 62.758 61.300 0.031 0.000 1.413 621 I CB -1.455 36.524 38.000 -0.035 0.000 1.073 621 I HN 0.174 nan 8.210 nan 0.000 0.424 622 A N 0.904 123.752 122.820 0.048 0.000 2.070 622 A HA -0.178 4.145 4.320 0.005 0.000 0.220 622 A C 2.265 179.897 177.584 0.079 0.000 1.159 622 A CA 1.953 54.021 52.037 0.052 0.000 0.656 622 A CB -1.017 18.000 19.000 0.028 0.000 0.800 622 A HN 0.569 nan 8.150 nan 0.000 0.453 623 T N -2.286 112.337 114.554 0.114 0.000 3.113 623 T HA -0.035 4.318 4.350 0.005 0.000 0.263 623 T C 0.543 175.357 174.700 0.190 0.000 1.143 623 T CA 0.564 62.761 62.100 0.162 0.000 1.090 623 T CB -0.455 68.577 68.868 0.274 0.000 0.922 623 T HN 0.322 nan 8.240 nan 0.000 0.521 624 D N 1.267 121.764 120.400 0.161 0.000 2.342 624 D HA 0.050 4.693 4.640 0.005 0.000 0.260 624 D C 0.938 177.332 176.300 0.156 0.000 1.278 624 D CA -0.601 53.493 54.000 0.156 0.000 0.910 624 D CB 0.591 41.466 40.800 0.124 0.000 1.079 624 D HN 0.058 nan 8.370 nan 0.000 0.496 625 L N 4.715 126.042 121.223 0.173 0.000 2.275 625 L HA -0.015 4.328 4.340 0.005 0.000 0.215 625 L C 2.167 179.210 176.870 0.289 0.000 1.119 625 L CA 1.474 56.414 54.840 0.167 0.000 0.790 625 L CB -0.723 41.438 42.059 0.170 0.000 0.919 625 L HN 0.553 nan 8.230 nan 0.000 0.443 626 A N -0.784 122.209 122.820 0.288 0.000 1.978 626 A HA -0.186 4.137 4.320 0.005 0.000 0.220 626 A C 2.187 179.949 177.584 0.297 0.000 1.170 626 A CA 1.892 54.121 52.037 0.320 0.000 0.636 626 A CB -0.663 18.451 19.000 0.192 0.000 0.810 626 A HN 0.478 nan 8.150 nan 0.000 0.448 627 L N -2.147 119.192 121.223 0.194 0.000 2.313 627 L HA -0.080 4.263 4.340 0.005 0.000 0.214 627 L C 2.458 179.378 176.870 0.083 0.000 1.119 627 L CA 1.000 55.914 54.840 0.124 0.000 0.809 627 L CB -0.640 41.471 42.059 0.086 0.000 0.933 627 L HN 0.593 nan 8.230 nan 0.000 0.449 628 Y N 1.057 121.320 120.300 -0.062 0.000 2.114 628 Y HA -0.319 4.235 4.550 0.006 0.000 0.282 628 Y C 2.150 177.914 175.900 -0.227 0.000 1.165 628 Y CA 1.527 59.488 58.100 -0.232 0.000 1.148 628 Y CB -0.575 37.610 38.460 -0.458 0.000 0.972 628 Y HN -0.016 nan 8.280 nan 0.000 0.504 629 F N 0.262 120.012 119.950 -0.333 0.000 2.102 629 F HA -0.023 4.506 4.527 0.004 0.000 0.298 629 F C 2.753 178.348 175.800 -0.342 0.000 1.105 629 F CA 1.573 59.298 58.000 -0.458 0.000 1.239 629 F CB -1.182 37.736 39.000 -0.136 0.000 0.991 629 F HN 0.130 nan 8.300 nan 0.000 0.474 630 G N -0.532 108.266 108.800 -0.003 0.000 2.418 630 G HA2 -0.336 3.627 3.960 0.005 0.000 0.217 630 G HA3 -0.336 3.627 3.960 0.005 0.000 0.217 630 G C 1.494 176.333 174.900 -0.102 0.000 1.158 630 G CA 1.199 46.277 45.100 -0.037 0.000 0.771 630 G HN 0.322 nan 8.290 nan 0.000 0.545 631 N N 0.514 119.134 118.700 -0.134 0.000 2.043 631 N HA -0.134 4.609 4.740 0.005 0.000 0.193 631 N C 2.166 177.567 175.510 -0.181 0.000 1.037 631 N CA 1.394 54.367 53.050 -0.129 0.000 0.851 631 N CB -0.302 38.126 38.487 -0.098 0.000 1.027 631 N HN 0.173 nan 8.380 nan 0.000 0.422 632 R N 1.117 121.413 120.500 -0.340 0.000 2.115 632 R HA -0.103 4.240 4.340 0.005 0.000 0.230 632 R C 1.945 178.118 176.300 -0.211 0.000 1.111 632 R CA 1.274 57.174 56.100 -0.333 0.000 0.976 632 R CB -0.303 29.595 30.300 -0.670 0.000 0.870 632 R HN 0.337 nan 8.270 nan 0.000 0.445 633 K N 0.133 120.421 120.400 -0.187 0.000 2.025 633 K HA -0.149 4.174 4.320 0.005 0.000 0.207 633 K C 2.106 178.661 176.600 -0.074 0.000 1.049 633 K CA 1.271 57.498 56.287 -0.100 0.000 0.933 633 K CB 0.032 32.490 32.500 -0.069 0.000 0.714 633 K HN 0.079 nan 8.250 nan 0.000 0.438 634 Q N 0.874 120.626 119.800 -0.080 0.000 2.030 634 Q HA -0.172 4.172 4.340 0.005 0.000 0.204 634 Q C 2.305 178.255 176.000 -0.083 0.000 0.986 634 Q CA 1.538 57.298 55.803 -0.072 0.000 0.843 634 Q CB -0.440 28.254 28.738 -0.073 0.000 0.904 634 Q HN 0.405 nan 8.270 nan 0.000 0.420 635 L N 0.693 121.861 121.223 -0.092 0.000 2.127 635 L HA -0.227 4.116 4.340 0.005 0.000 0.211 635 L C 2.444 179.298 176.870 -0.026 0.000 1.089 635 L CA 1.244 56.037 54.840 -0.078 0.000 0.757 635 L CB -0.324 41.689 42.059 -0.076 0.000 0.899 635 L HN 0.231 nan 8.230 nan 0.000 0.434 636 E N 0.415 120.596 120.200 -0.031 0.000 2.072 636 E HA -0.243 4.110 4.350 0.005 0.000 0.191 636 E C 2.047 178.680 176.600 0.056 0.000 0.985 636 E CA 1.284 57.693 56.400 0.014 0.000 0.801 636 E CB -0.000 29.690 29.700 -0.016 0.000 0.750 636 E HN 0.335 nan 8.360 nan 0.000 0.452 637 E N -0.557 119.650 120.200 0.012 0.000 2.150 637 E HA -0.146 4.207 4.350 0.005 0.000 0.193 637 E C 1.976 178.580 176.600 0.006 0.000 0.985 637 E CA 1.010 57.416 56.400 0.009 0.000 0.814 637 E CB -0.046 29.648 29.700 -0.010 0.000 0.752 637 E HN 0.370 nan 8.360 nan 0.000 0.466 638 M N -0.513 119.079 119.600 -0.014 0.000 2.175 638 M HA -0.167 4.316 4.480 0.005 0.000 0.264 638 M C 2.140 178.454 176.300 0.024 0.000 1.063 638 M CA 1.246 56.525 55.300 -0.035 0.000 1.119 638 M CB -0.325 32.183 32.600 -0.153 0.000 1.377 638 M HN 0.186 nan 8.290 nan 0.000 0.415 639 Y N 1.252 121.522 120.300 -0.051 0.000 2.133 639 Y HA -0.220 4.333 4.550 0.006 0.000 0.287 639 Y C 2.521 178.411 175.900 -0.016 0.000 1.134 639 Y CA 1.588 59.671 58.100 -0.028 0.000 1.133 639 Y CB -0.138 38.306 38.460 -0.026 0.000 0.987 639 Y HN 0.148 nan 8.280 nan 0.000 0.502 640 Q N -0.436 119.383 119.800 0.032 0.000 2.224 640 Q HA -0.120 4.223 4.340 0.005 0.000 0.203 640 Q C 2.214 178.157 176.000 -0.094 0.000 0.970 640 Q CA 1.914 57.687 55.803 -0.050 0.000 0.865 640 Q CB -0.913 27.856 28.738 0.052 0.000 0.922 640 Q HN 0.699 nan 8.270 nan 0.000 0.445 641 T N -3.669 110.847 114.554 -0.063 0.000 3.088 641 T HA 0.213 4.566 4.350 0.005 0.000 0.259 641 T C 1.367 176.022 174.700 -0.074 0.000 1.122 641 T CA 0.781 62.849 62.100 -0.054 0.000 1.095 641 T CB 0.095 68.949 68.868 -0.022 0.000 0.930 641 T HN 0.389 nan 8.240 nan 0.000 0.508 642 G N 1.312 110.039 108.800 -0.122 0.000 2.143 642 G HA2 -0.323 3.640 3.960 0.005 0.000 0.248 642 G HA3 -0.323 3.640 3.960 0.005 0.000 0.248 642 G C 0.951 175.830 174.900 -0.035 0.000 0.991 642 G CA 0.837 45.868 45.100 -0.114 0.000 0.689 642 G HN 1.187 nan 8.290 nan 0.000 0.522 643 S N -1.244 114.453 115.700 -0.004 0.000 2.548 643 S HA 0.454 4.927 4.470 0.005 0.000 0.215 643 S C 1.072 175.754 174.600 0.137 0.000 0.976 643 S CA 0.498 58.734 58.200 0.061 0.000 0.908 643 S CB 0.378 63.617 63.200 0.066 0.000 0.781 643 S HN 1.206 nan 8.310 nan 0.000 0.519 644 L N 3.500 124.772 121.223 0.081 0.000 2.513 644 L HA 0.447 4.790 4.340 0.005 0.000 0.272 644 L C -0.435 176.563 176.870 0.214 0.000 1.187 644 L CA 0.416 55.334 54.840 0.129 0.000 0.895 644 L CB 0.253 42.358 42.059 0.076 0.000 1.147 644 L HN 0.303 nan 8.230 nan 0.000 0.483 645 N N 4.436 123.379 118.700 0.406 0.000 2.576 645 N HA 0.225 4.968 4.740 0.005 0.000 0.269 645 N C 0.204 175.755 175.510 0.070 0.000 1.058 645 N CA -0.433 52.716 53.050 0.165 0.000 0.860 645 N CB 0.772 39.296 38.487 0.062 0.000 1.249 645 N HN 0.717 nan 8.380 nan 0.000 0.525 646 L N 2.168 123.339 121.223 -0.087 0.000 2.465 646 L HA -0.017 4.326 4.340 0.005 0.000 0.224 646 L C 1.315 178.036 176.870 -0.249 0.000 1.145 646 L CA 0.651 55.384 54.840 -0.179 0.000 0.834 646 L CB -0.247 41.642 42.059 -0.283 0.000 0.944 646 L HN 0.566 nan 8.230 nan 0.000 0.451 647 H N -1.394 117.658 119.070 -0.030 0.000 2.548 647 H HA 0.071 4.631 4.556 0.005 0.000 0.268 647 H C 0.735 176.025 175.328 -0.062 0.000 0.975 647 H CA 0.050 56.071 56.048 -0.045 0.000 1.195 647 H CB -0.041 29.694 29.762 -0.046 0.000 1.397 647 H HN 0.200 nan 8.280 nan 0.000 0.572 648 N N 2.164 120.854 118.700 -0.017 0.000 2.401 648 N HA -0.067 4.676 4.740 0.005 0.000 0.255 648 N C 1.227 176.709 175.510 -0.047 0.000 1.110 648 N CA 0.104 53.076 53.050 -0.131 0.000 0.949 648 N CB 1.563 39.752 38.487 -0.496 0.000 1.110 648 N HN 0.102 nan 8.380 nan 0.000 0.490 649 Q N 2.918 122.709 119.800 -0.016 0.000 2.096 649 Q HA -0.172 4.171 4.340 0.005 0.000 0.204 649 Q C 1.721 177.750 176.000 0.048 0.000 0.982 649 Q CA 2.262 58.078 55.803 0.022 0.000 0.850 649 Q CB -0.280 28.467 28.738 0.015 0.000 0.901 649 Q HN 0.750 nan 8.270 nan 0.000 0.422 650 S N -1.042 114.686 115.700 0.046 0.000 2.370 650 S HA -0.247 4.226 4.470 0.005 0.000 0.226 650 S C 1.827 176.543 174.600 0.192 0.000 1.033 650 S CA 1.457 59.717 58.200 0.100 0.000 1.011 650 S CB -0.894 62.369 63.200 0.105 0.000 0.852 650 S HN 0.668 nan 8.310 nan 0.000 0.457 651 H N 1.266 120.346 119.070 0.018 0.000 2.321 651 H HA 0.038 4.597 4.556 0.005 0.000 0.300 651 H C 2.739 178.083 175.328 0.026 0.000 1.087 651 H CA 1.381 57.440 56.048 0.018 0.000 1.319 651 H CB -0.069 29.701 29.762 0.014 0.000 1.379 651 H HN 0.378 nan 8.280 nan 0.000 0.501 652 R N 0.657 121.254 120.500 0.161 0.000 2.096 652 R HA -0.151 4.192 4.340 0.005 0.000 0.240 652 R C 1.902 178.274 176.300 0.121 0.000 1.139 652 R CA 1.681 57.856 56.100 0.125 0.000 0.952 652 R CB -0.146 30.214 30.300 0.101 0.000 0.854 652 R HN 0.374 nan 8.270 nan 0.000 0.436 653 D N 0.039 120.495 120.400 0.092 0.000 2.133 653 D HA -0.165 4.478 4.640 0.005 0.000 0.195 653 D C 1.995 178.325 176.300 0.050 0.000 0.997 653 D CA 1.308 55.345 54.000 0.062 0.000 0.840 653 D CB -0.131 40.696 40.800 0.045 0.000 0.947 653 D HN 0.235 nan 8.370 nan 0.000 0.452 654 R N 0.134 120.665 120.500 0.052 0.000 2.075 654 R HA -0.030 4.313 4.340 0.005 0.000 0.232 654 R C 2.412 178.727 176.300 0.026 0.000 1.126 654 R CA 0.562 56.675 56.100 0.022 0.000 0.963 654 R CB -0.368 29.929 30.300 -0.006 0.000 0.858 654 R HN 0.096 nan 8.270 nan 0.000 0.435 655 V N 1.461 121.409 119.914 0.056 0.000 2.427 655 V HA -0.215 3.908 4.120 0.005 0.000 0.248 655 V C 2.242 178.381 176.094 0.076 0.000 1.051 655 V CA 1.593 63.938 62.300 0.075 0.000 1.048 655 V CB -0.338 31.560 31.823 0.124 0.000 0.666 655 V HN 0.269 nan 8.190 nan 0.000 0.456 656 I N 0.643 121.260 120.570 0.077 0.000 2.226 656 I HA -0.174 3.999 4.170 0.005 0.000 0.245 656 I C 2.590 178.701 176.117 -0.010 0.000 1.100 656 I CA 1.700 63.007 61.300 0.011 0.000 1.374 656 I CB -0.890 37.118 38.000 0.013 0.000 1.057 656 I HN 0.412 nan 8.210 nan 0.000 0.413 657 G N 0.882 109.687 108.800 0.007 0.000 2.442 657 G HA2 -0.267 3.696 3.960 0.005 0.000 0.219 657 G HA3 -0.267 3.696 3.960 0.005 0.000 0.219 657 G C 1.663 176.566 174.900 0.006 0.000 1.141 657 G CA 0.654 45.758 45.100 0.006 0.000 0.763 657 G HN 0.282 nan 8.290 nan 0.000 0.554 658 L N 0.003 121.231 121.223 0.007 0.000 2.109 658 L HA 0.230 4.573 4.340 0.005 0.000 0.207 658 L C 2.854 179.706 176.870 -0.030 0.000 1.086 658 L CA 1.296 56.138 54.840 0.004 0.000 0.760 658 L CB -0.247 41.812 42.059 0.001 0.000 0.910 658 L HN 0.216 nan 8.230 nan 0.000 0.437 659 M N -1.587 118.001 119.600 -0.020 0.000 2.080 659 M HA -0.262 4.222 4.480 0.005 0.000 0.260 659 M C 2.161 178.431 176.300 -0.049 0.000 1.068 659 M CA 1.770 57.052 55.300 -0.030 0.000 1.109 659 M CB -0.389 32.175 32.600 -0.061 0.000 1.342 659 M HN 0.253 nan 8.290 nan 0.000 0.405 660 M N -0.388 119.177 119.600 -0.059 0.000 2.080 660 M HA -0.160 4.323 4.480 0.005 0.000 0.260 660 M C 2.238 178.489 176.300 -0.081 0.000 1.068 660 M CA 1.923 57.178 55.300 -0.076 0.000 1.109 660 M CB -1.742 30.825 32.600 -0.054 0.000 1.342 660 M HN 0.294 nan 8.290 nan 0.000 0.405 661 T N 1.293 115.802 114.554 -0.075 0.000 2.684 661 T HA -0.124 4.229 4.350 0.005 0.000 0.267 661 T C 1.916 176.509 174.700 -0.178 0.000 1.036 661 T CA 1.887 63.903 62.100 -0.139 0.000 1.148 661 T CB -0.483 68.262 68.868 -0.205 0.000 0.863 661 T HN 0.506 nan 8.240 nan 0.000 0.436 662 A N 0.629 123.342 122.820 -0.178 0.000 1.908 662 A HA -0.161 4.162 4.320 0.005 0.000 0.218 662 A C 2.731 180.394 177.584 0.132 0.000 1.181 662 A CA 1.767 53.739 52.037 -0.107 0.000 0.627 662 A CB -1.357 17.656 19.000 0.021 0.000 0.818 662 A HN 0.661 nan 8.150 nan 0.000 0.445 663 C N -1.022 118.305 119.300 0.044 0.000 2.446 663 C HA -0.062 4.401 4.460 0.005 0.000 0.277 663 C C 2.465 177.453 174.990 -0.002 0.000 1.275 663 C CA 1.112 60.145 59.018 0.026 0.000 1.727 663 C CB -1.152 26.557 27.740 -0.052 0.000 2.010 663 C HN 0.689 nan 8.230 nan 0.000 0.486 664 D N 0.656 121.034 120.400 -0.037 0.000 2.178 664 D HA -0.061 4.582 4.640 0.005 0.000 0.201 664 D C 1.677 178.093 176.300 0.194 0.000 0.980 664 D CA 1.016 55.043 54.000 0.045 0.000 0.842 664 D CB -0.161 40.679 40.800 0.067 0.000 0.948 664 D HN 0.445 nan 8.370 nan 0.000 0.472 665 L N 0.429 121.740 121.223 0.146 0.000 2.607 665 L HA 0.106 4.449 4.340 0.005 0.000 0.228 665 L C 2.350 179.372 176.870 0.253 0.000 1.123 665 L CA -0.012 54.948 54.840 0.200 0.000 0.890 665 L CB -0.205 41.929 42.059 0.125 0.000 1.103 665 L HN 0.218 nan 8.230 nan 0.000 0.468 666 C N -2.015 117.424 119.300 0.232 0.000 2.409 666 C HA -0.156 4.307 4.460 0.005 0.000 0.288 666 C C 3.074 178.154 174.990 0.149 0.000 1.395 666 C CA 0.587 59.722 59.018 0.196 0.000 1.792 666 C CB -1.122 26.712 27.740 0.158 0.000 1.847 666 C HN 0.618 nan 8.230 nan 0.000 0.534 667 S N 1.779 117.573 115.700 0.158 0.000 2.402 667 S HA -0.189 4.284 4.470 0.005 0.000 0.233 667 S C 1.793 176.487 174.600 0.157 0.000 1.030 667 S CA 2.224 60.503 58.200 0.133 0.000 1.003 667 S CB -0.750 62.525 63.200 0.125 0.000 0.813 667 S HN 1.372 nan 8.310 nan 0.000 0.477 668 V N 0.475 120.496 119.914 0.179 0.000 3.380 668 V HA 0.194 4.318 4.120 0.005 0.000 0.268 668 V C 1.812 178.026 176.094 0.199 0.000 1.168 668 V CA 1.425 63.873 62.300 0.247 0.000 1.156 668 V CB -1.149 30.721 31.823 0.079 0.000 0.785 668 V HN 0.741 nan 8.190 nan 0.000 0.487 669 T N -3.219 111.381 114.554 0.078 0.000 3.134 669 T HA 0.342 4.695 4.350 0.005 0.000 0.260 669 T C 0.589 175.344 174.700 0.092 0.000 1.027 669 T CA -0.506 61.583 62.100 -0.018 0.000 0.913 669 T CB 0.097 68.842 68.868 -0.205 0.000 1.046 669 T HN 0.369 nan 8.240 nan 0.000 0.553 670 K N 0.966 121.448 120.400 0.136 0.000 2.240 670 K HA 0.544 4.867 4.320 0.005 0.000 0.237 670 K C 0.424 177.104 176.600 0.133 0.000 1.027 670 K CA -1.022 55.357 56.287 0.154 0.000 0.937 670 K CB 0.823 33.387 32.500 0.107 0.000 1.171 670 K HN 0.205 nan 8.250 nan 0.000 0.479 671 L N 0.970 122.260 121.223 0.111 0.000 2.452 671 L HA 0.045 4.388 4.340 0.005 0.000 0.267 671 L C 2.057 179.010 176.870 0.138 0.000 1.188 671 L CA -0.212 54.684 54.840 0.092 0.000 0.821 671 L CB 0.353 42.449 42.059 0.062 0.000 1.102 671 L HN 0.720 nan 8.230 nan 0.000 0.470 672 W N 3.580 124.847 121.300 -0.055 0.000 2.304 672 W HA -0.183 4.483 4.660 0.011 0.000 0.315 672 W C -0.852 175.615 176.519 -0.087 0.000 1.233 672 W CA 1.462 58.751 57.345 -0.092 0.000 1.261 672 W CB -0.940 28.439 29.460 -0.135 0.000 1.150 672 W HN 0.488 nan 8.180 nan 0.000 0.494 673 P HA -0.179 nan 4.420 nan 0.000 0.217 673 P C 1.763 178.890 177.300 -0.290 0.000 1.150 673 P CA 1.874 64.772 63.100 -0.337 0.000 0.832 673 P CB -0.262 31.356 31.700 -0.137 0.000 0.787 674 V N -0.545 119.270 119.914 -0.165 0.000 2.270 674 V HA -0.225 3.898 4.120 0.005 0.000 0.245 674 V C 2.348 178.357 176.094 -0.142 0.000 1.043 674 V CA 2.526 64.751 62.300 -0.126 0.000 1.014 674 V CB -1.830 29.958 31.823 -0.059 0.000 0.645 674 V HN 0.162 nan 8.190 nan 0.000 0.447 675 T N -0.335 114.151 114.554 -0.113 0.000 2.652 675 T HA -0.284 4.069 4.350 0.005 0.000 0.267 675 T C 1.972 176.563 174.700 -0.181 0.000 1.039 675 T CA 2.074 64.154 62.100 -0.033 0.000 1.153 675 T CB -0.250 68.728 68.868 0.183 0.000 0.863 675 T HN 0.422 nan 8.240 nan 0.000 0.428 676 K N 0.474 120.485 120.400 -0.648 0.000 2.063 676 K HA -0.046 4.277 4.320 0.005 0.000 0.208 676 K C 2.233 178.630 176.600 -0.339 0.000 1.048 676 K CA 1.193 57.005 56.287 -0.792 0.000 0.928 676 K CB -0.262 31.356 32.500 -1.470 0.000 0.713 676 K HN 0.289 nan 8.250 nan 0.000 0.442 677 L N 0.014 121.060 121.223 -0.295 0.000 2.072 677 L HA -0.128 4.215 4.340 0.005 0.000 0.205 677 L C 2.351 179.146 176.870 -0.125 0.000 1.079 677 L CA 1.340 56.073 54.840 -0.178 0.000 0.752 677 L CB -0.493 41.468 42.059 -0.164 0.000 0.906 677 L HN 0.234 nan 8.230 nan 0.000 0.436 678 T N 0.052 114.537 114.554 -0.116 0.000 2.833 678 T HA -0.165 4.188 4.350 0.005 0.000 0.269 678 T C 2.033 176.629 174.700 -0.173 0.000 1.054 678 T CA 1.141 63.181 62.100 -0.101 0.000 1.135 678 T CB -0.255 68.583 68.868 -0.049 0.000 0.869 678 T HN 0.433 nan 8.240 nan 0.000 0.466 679 A N 2.700 125.463 122.820 -0.095 0.000 1.948 679 A HA -0.226 4.097 4.320 0.005 0.000 0.220 679 A C 2.239 179.790 177.584 -0.054 0.000 1.177 679 A CA 1.653 53.672 52.037 -0.031 0.000 0.636 679 A CB -0.631 18.530 19.000 0.268 0.000 0.815 679 A HN 0.423 nan 8.150 nan 0.000 0.449 680 N N 0.651 119.314 118.700 -0.063 0.000 2.166 680 N HA -0.129 4.614 4.740 0.005 0.000 0.186 680 N C 1.067 176.469 175.510 -0.179 0.000 1.019 680 N CA 1.585 54.588 53.050 -0.078 0.000 0.856 680 N CB -0.488 37.977 38.487 -0.037 0.000 0.993 680 N HN 0.491 nan 8.380 nan 0.000 0.426 681 D N 0.843 121.119 120.400 -0.208 0.000 2.144 681 D HA -0.020 4.623 4.640 0.005 0.000 0.200 681 D C 2.142 178.171 176.300 -0.451 0.000 0.978 681 D CA 0.410 54.270 54.000 -0.233 0.000 0.833 681 D CB -0.153 40.574 40.800 -0.122 0.000 0.961 681 D HN 0.299 nan 8.370 nan 0.000 0.470 682 I N -0.004 120.129 120.570 -0.729 0.000 2.142 682 I HA -0.295 3.878 4.170 0.005 0.000 0.240 682 I C 2.152 177.399 176.117 -1.450 0.000 1.078 682 I CA 1.105 61.643 61.300 -1.269 0.000 1.343 682 I CB -0.322 36.809 38.000 -1.448 0.000 1.046 682 I HN -0.028 nan 8.210 nan 0.000 0.405 683 Y N 0.734 120.403 120.300 -1.050 0.000 2.352 683 Y HA -0.131 4.420 4.550 0.002 0.000 0.292 683 Y C 2.595 177.798 175.900 -1.161 0.000 1.136 683 Y CA 1.026 58.379 58.100 -1.245 0.000 1.227 683 Y CB -0.621 36.999 38.460 -1.401 0.000 0.991 683 Y HN 0.121 nan 8.280 nan 0.000 0.545 684 A N 0.178 122.670 122.820 -0.547 0.000 1.940 684 A HA -0.223 4.100 4.320 0.005 0.000 0.219 684 A C 2.079 179.568 177.584 -0.159 0.000 1.176 684 A CA 1.939 53.864 52.037 -0.186 0.000 0.631 684 A CB -0.471 18.471 19.000 -0.098 0.000 0.814 684 A HN 0.510 nan 8.150 nan 0.000 0.446 685 E N -1.154 118.855 120.200 -0.318 0.000 2.072 685 E HA -0.103 4.250 4.350 0.005 0.000 0.190 685 E C 1.730 178.281 176.600 -0.082 0.000 0.982 685 E CA 0.894 57.155 56.400 -0.231 0.000 0.803 685 E CB -0.265 29.278 29.700 -0.263 0.000 0.755 685 E HN 0.618 nan 8.360 nan 0.000 0.453 686 F N 0.089 119.873 119.950 -0.276 0.000 2.134 686 F HA -0.205 4.328 4.527 0.009 0.000 0.299 686 F C 2.071 177.883 175.800 0.020 0.000 1.097 686 F CA 0.641 58.520 58.000 -0.202 0.000 1.264 686 F CB -0.959 37.810 39.000 -0.385 0.000 1.001 686 F HN 0.191 nan 8.300 nan 0.000 0.479 687 W N 0.099 121.532 121.300 0.222 0.000 2.418 687 W HA 0.064 4.723 4.660 -0.002 0.000 0.292 687 W C 2.593 179.168 176.519 0.094 0.000 1.213 687 W CA 1.066 58.499 57.345 0.148 0.000 1.283 687 W CB -1.649 27.886 29.460 0.125 0.000 1.119 687 W HN -0.006 nan 8.180 nan 0.000 0.542 688 A N 0.227 123.210 122.820 0.271 0.000 1.933 688 A HA -0.232 4.091 4.320 0.005 0.000 0.218 688 A C 1.984 179.670 177.584 0.170 0.000 1.175 688 A CA 1.974 54.110 52.037 0.165 0.000 0.628 688 A CB -0.788 18.247 19.000 0.058 0.000 0.814 688 A HN 0.382 nan 8.150 nan 0.000 0.444 689 E N -0.564 119.735 120.200 0.164 0.000 2.072 689 E HA -0.064 4.289 4.350 0.005 0.000 0.190 689 E C 2.045 178.700 176.600 0.092 0.000 0.982 689 E CA 0.852 57.334 56.400 0.137 0.000 0.803 689 E CB -0.424 29.382 29.700 0.177 0.000 0.755 689 E HN 0.486 nan 8.360 nan 0.000 0.453 690 G N 0.722 109.627 108.800 0.174 0.000 2.432 690 G HA2 -0.264 3.699 3.960 0.005 0.000 0.219 690 G HA3 -0.264 3.699 3.960 0.005 0.000 0.219 690 G C 1.109 176.093 174.900 0.141 0.000 1.135 690 G CA 1.032 46.234 45.100 0.170 0.000 0.767 690 G HN 0.244 nan 8.290 nan 0.000 0.550 691 D N 0.621 121.105 120.400 0.141 0.000 2.084 691 D HA -0.054 4.589 4.640 0.005 0.000 0.196 691 D C 2.453 178.816 176.300 0.105 0.000 0.985 691 D CA 0.733 54.801 54.000 0.113 0.000 0.826 691 D CB -0.165 40.703 40.800 0.115 0.000 0.978 691 D HN 0.169 nan 8.370 nan 0.000 0.456 692 E N 0.141 120.389 120.200 0.080 0.000 2.153 692 E HA -0.114 4.239 4.350 0.005 0.000 0.194 692 E C 2.133 178.859 176.600 0.210 0.000 0.988 692 E CA 0.462 56.908 56.400 0.076 0.000 0.811 692 E CB -0.168 29.404 29.700 -0.213 0.000 0.746 692 E HN 0.313 nan 8.360 nan 0.000 0.466 693 M N 0.536 120.246 119.600 0.184 0.000 2.086 693 M HA -0.139 4.344 4.480 0.005 0.000 0.261 693 M C 2.025 178.423 176.300 0.162 0.000 1.067 693 M CA 1.435 56.876 55.300 0.235 0.000 1.116 693 M CB -0.705 32.010 32.600 0.191 0.000 1.348 693 M HN -0.004 nan 8.290 nan 0.000 0.407 694 K N 0.097 120.572 120.400 0.124 0.000 2.147 694 K HA -0.129 4.194 4.320 0.005 0.000 0.205 694 K C 1.902 178.556 176.600 0.089 0.000 1.049 694 K CA 1.057 57.399 56.287 0.092 0.000 0.936 694 K CB -0.111 32.434 32.500 0.075 0.000 0.722 694 K HN 0.334 nan 8.250 nan 0.000 0.446 695 K N 0.594 121.059 120.400 0.108 0.000 2.362 695 K HA -0.056 4.268 4.320 0.005 0.000 0.200 695 K C 1.674 178.337 176.600 0.105 0.000 1.046 695 K CA 0.761 57.111 56.287 0.105 0.000 0.952 695 K CB 0.053 32.628 32.500 0.125 0.000 0.753 695 K HN 0.155 nan 8.250 nan 0.000 0.466 696 L N -0.582 120.716 121.223 0.124 0.000 2.529 696 L HA 0.077 4.420 4.340 0.005 0.000 0.223 696 L C 1.034 177.933 176.870 0.048 0.000 1.113 696 L CA 0.365 55.256 54.840 0.084 0.000 0.861 696 L CB 0.220 42.342 42.059 0.105 0.000 1.012 696 L HN 0.428 nan 8.230 nan 0.000 0.461 697 G N 0.923 109.757 108.800 0.057 0.000 2.131 697 G HA2 -0.236 3.727 3.960 0.005 0.000 0.223 697 G HA3 -0.236 3.727 3.960 0.005 0.000 0.223 697 G C 0.046 174.971 174.900 0.041 0.000 0.990 697 G CA -0.296 44.827 45.100 0.039 0.000 0.671 697 G HN 0.256 nan 8.290 nan 0.000 0.521 698 I N 0.666 121.272 120.570 0.060 0.000 2.378 698 I HA 0.344 4.517 4.170 0.005 0.000 0.291 698 I C 0.555 176.712 176.117 0.067 0.000 0.992 698 I CA -0.796 60.539 61.300 0.059 0.000 1.154 698 I CB 1.864 39.906 38.000 0.069 0.000 1.315 698 I HN 0.142 nan 8.210 nan 0.000 0.448 699 Q N 8.292 128.124 119.800 0.053 0.000 2.286 699 Q HA 0.241 4.584 4.340 0.005 0.000 0.265 699 Q C -2.129 173.908 176.000 0.061 0.000 1.080 699 Q CA -1.474 54.360 55.803 0.053 0.000 0.906 699 Q CB 0.705 29.466 28.738 0.039 0.000 1.227 699 Q HN 0.349 nan 8.270 nan 0.000 0.409 700 P HA 0.052 nan 4.420 nan 0.000 0.274 700 P C -0.052 177.289 177.300 0.068 0.000 1.246 700 P CA -0.324 62.826 63.100 0.084 0.000 0.795 700 P CB 0.492 32.257 31.700 0.108 0.000 1.006 701 I N -2.166 118.437 120.570 0.055 0.000 2.815 701 I HA 0.063 4.236 4.170 0.005 0.000 0.291 701 I C -1.602 174.551 176.117 0.060 0.000 1.209 701 I CA -1.570 59.753 61.300 0.039 0.000 1.431 701 I CB -0.436 37.569 38.000 0.008 0.000 1.351 701 I HN 0.117 nan 8.210 nan 0.000 0.585 702 P HA -0.267 nan 4.420 nan 0.000 0.217 702 P C 1.826 179.219 177.300 0.156 0.000 1.151 702 P CA 1.692 64.848 63.100 0.093 0.000 0.849 702 P CB -0.053 31.690 31.700 0.073 0.000 0.787 703 M N -1.792 117.883 119.600 0.126 0.000 2.195 703 M HA -0.180 4.303 4.480 0.005 0.000 0.260 703 M C 1.323 177.792 176.300 0.282 0.000 1.066 703 M CA 1.953 57.357 55.300 0.173 0.000 1.089 703 M CB -0.336 32.225 32.600 -0.064 0.000 1.377 703 M HN -0.072 nan 8.290 nan 0.000 0.411 704 M N -0.802 118.926 119.600 0.213 0.000 2.383 704 M HA 0.133 4.616 4.480 0.005 0.000 0.247 704 M C -0.374 176.186 176.300 0.433 0.000 1.117 704 M CA -0.018 55.472 55.300 0.318 0.000 0.995 704 M CB 0.086 32.769 32.600 0.139 0.000 1.480 704 M HN -0.003 nan 8.290 nan 0.000 0.485 705 D N 1.606 122.215 120.400 0.349 0.000 2.373 705 D HA 0.153 4.796 4.640 0.005 0.000 0.227 705 D C 1.090 177.380 176.300 -0.016 0.000 1.091 705 D CA -0.169 53.930 54.000 0.165 0.000 0.840 705 D CB 0.975 41.831 40.800 0.093 0.000 1.060 705 D HN 0.319 nan 8.370 nan 0.000 0.502 706 R N 2.406 122.719 120.500 -0.312 0.000 2.241 706 R HA -0.082 4.261 4.340 0.005 0.000 0.224 706 R C 0.289 176.244 176.300 -0.576 0.000 1.101 706 R CA 0.784 56.279 56.100 -1.008 0.000 0.995 706 R CB 0.040 29.828 30.300 -0.853 0.000 0.870 706 R HN 0.194 nan 8.270 nan 0.000 0.463 707 D N 1.738 121.976 120.400 -0.270 0.000 2.219 707 D HA -0.086 4.557 4.640 0.005 0.000 0.205 707 D C 0.698 176.922 176.300 -0.126 0.000 0.970 707 D CA 1.206 55.105 54.000 -0.168 0.000 0.851 707 D CB 0.049 40.795 40.800 -0.089 0.000 0.943 707 D HN 0.379 nan 8.370 nan 0.000 0.488 708 K N 1.043 121.390 120.400 -0.088 0.000 2.500 708 K HA 0.119 4.442 4.320 0.005 0.000 0.206 708 K C 1.674 178.279 176.600 0.007 0.000 1.034 708 K CA -0.232 56.045 56.287 -0.016 0.000 1.179 708 K CB 0.422 32.949 32.500 0.044 0.000 0.884 708 K HN 0.114 nan 8.250 nan 0.000 0.493 709 R N 1.132 121.571 120.500 -0.101 0.000 2.193 709 R HA -0.161 4.182 4.340 0.005 0.000 0.229 709 R C 0.913 177.232 176.300 0.031 0.000 1.110 709 R CA 1.841 57.929 56.100 -0.020 0.000 0.988 709 R CB -0.454 29.629 30.300 -0.362 0.000 0.871 709 R HN 0.279 nan 8.270 nan 0.000 0.458 710 D N 1.441 121.838 120.400 -0.005 0.000 2.311 710 D HA -0.195 4.448 4.640 0.005 0.000 0.212 710 D C 0.508 176.828 176.300 0.033 0.000 0.972 710 D CA 0.976 54.986 54.000 0.016 0.000 0.887 710 D CB -0.227 40.576 40.800 0.004 0.000 0.915 710 D HN 0.559 nan 8.370 nan 0.000 0.497 711 E N 0.274 120.496 120.200 0.036 0.000 2.419 711 E HA 0.092 4.445 4.350 0.005 0.000 0.190 711 E C 1.747 178.354 176.600 0.011 0.000 1.040 711 E CA -0.270 56.152 56.400 0.037 0.000 0.900 711 E CB 0.769 30.499 29.700 0.051 0.000 1.054 711 E HN 0.106 nan 8.360 nan 0.000 0.462 712 V N 1.649 121.537 119.914 -0.043 0.000 2.295 712 V HA -0.185 3.939 4.120 0.005 0.000 0.246 712 V C -0.767 175.214 176.094 -0.189 0.000 1.049 712 V CA 1.821 63.987 62.300 -0.224 0.000 1.024 712 V CB -1.125 30.442 31.823 -0.427 0.000 0.648 712 V HN 0.230 nan 8.190 nan 0.000 0.447 713 P HA -0.187 nan 4.420 nan 0.000 0.216 713 P C 1.595 178.874 177.300 -0.035 0.000 1.153 713 P CA 1.395 64.513 63.100 0.030 0.000 0.858 713 P CB -0.008 31.823 31.700 0.217 0.000 0.789 714 Q N -0.944 118.859 119.800 0.005 0.000 2.049 714 Q HA 0.000 4.343 4.340 0.005 0.000 0.198 714 Q C 2.458 178.473 176.000 0.025 0.000 0.971 714 Q CA 1.840 57.657 55.803 0.024 0.000 0.833 714 Q CB -1.685 27.076 28.738 0.039 0.000 0.896 714 Q HN 0.220 nan 8.270 nan 0.000 0.434 715 G N 0.396 109.213 108.800 0.028 0.000 2.469 715 G HA2 -0.299 3.664 3.960 0.005 0.000 0.220 715 G HA3 -0.299 3.664 3.960 0.005 0.000 0.220 715 G C 1.363 176.314 174.900 0.085 0.000 1.136 715 G CA 0.706 45.856 45.100 0.083 0.000 0.759 715 G HN 0.188 nan 8.290 nan 0.000 0.562 716 Q N 0.013 119.765 119.800 -0.081 0.000 2.046 716 Q HA 0.080 4.423 4.340 0.005 0.000 0.200 716 Q C 2.877 178.924 176.000 0.079 0.000 0.975 716 Q CA 0.581 56.287 55.803 -0.162 0.000 0.836 716 Q CB -0.558 27.541 28.738 -1.065 0.000 0.896 716 Q HN 0.479 nan 8.270 nan 0.000 0.428 717 L N -0.075 121.141 121.223 -0.010 0.000 2.013 717 L HA -0.204 4.140 4.340 0.005 0.000 0.212 717 L C 2.366 179.324 176.870 0.148 0.000 1.073 717 L CA 1.590 56.475 54.840 0.075 0.000 0.753 717 L CB -1.217 40.873 42.059 0.051 0.000 0.890 717 L HN 0.319 nan 8.230 nan 0.000 0.432 718 G N -0.221 108.659 108.800 0.134 0.000 2.476 718 G HA2 -0.358 3.605 3.960 0.005 0.000 0.218 718 G HA3 -0.358 3.605 3.960 0.005 0.000 0.218 718 G C 1.472 176.488 174.900 0.193 0.000 1.164 718 G CA 0.944 46.130 45.100 0.144 0.000 0.768 718 G HN 0.316 nan 8.290 nan 0.000 0.560 719 F N 0.217 120.231 119.950 0.107 0.000 2.146 719 F HA 0.020 4.552 4.527 0.009 0.000 0.298 719 F C 2.490 178.343 175.800 0.088 0.000 1.096 719 F CA 1.066 59.115 58.000 0.083 0.000 1.275 719 F CB -0.194 38.827 39.000 0.034 0.000 1.008 719 F HN 0.170 nan 8.300 nan 0.000 0.480 720 Y N 0.705 121.028 120.300 0.039 0.000 2.200 720 Y HA -0.205 4.348 4.550 0.004 0.000 0.290 720 Y C 2.499 178.371 175.900 -0.047 0.000 1.137 720 Y CA 1.778 59.871 58.100 -0.012 0.000 1.163 720 Y CB -0.953 37.579 38.460 0.120 0.000 0.988 720 Y HN 0.077 nan 8.280 nan 0.000 0.518 721 N N -0.416 118.381 118.700 0.163 0.000 2.142 721 N HA -0.117 4.626 4.740 0.005 0.000 0.186 721 N C 1.841 177.384 175.510 0.056 0.000 1.023 721 N CA 1.419 54.528 53.050 0.099 0.000 0.852 721 N CB -0.379 38.165 38.487 0.094 0.000 0.998 721 N HN 0.363 nan 8.380 nan 0.000 0.424 722 A N -0.207 122.636 122.820 0.039 0.000 2.095 722 A HA 0.184 4.508 4.320 0.005 0.000 0.212 722 A C 2.047 179.687 177.584 0.093 0.000 1.162 722 A CA 0.581 52.669 52.037 0.085 0.000 0.753 722 A CB 0.323 19.397 19.000 0.123 0.000 0.840 722 A HN 0.105 nan 8.150 nan 0.000 0.468 723 V N -1.958 117.847 119.914 -0.183 0.000 3.054 723 V HA 0.216 4.340 4.120 0.005 0.000 0.227 723 V C 2.604 178.358 176.094 -0.567 0.000 1.252 723 V CA 0.791 62.838 62.300 -0.423 0.000 1.279 723 V CB -0.741 30.567 31.823 -0.859 0.000 1.118 723 V HN 0.378 nan 8.190 nan 0.000 0.504 724 A N 0.509 122.927 122.820 -0.670 0.000 1.854 724 A HA -0.041 4.282 4.320 0.005 0.000 0.214 724 A C 2.137 179.635 177.584 -0.144 0.000 1.192 724 A CA 1.563 53.314 52.037 -0.476 0.000 0.611 724 A CB -0.488 18.225 19.000 -0.480 0.000 0.832 724 A HN 0.334 nan 8.150 nan 0.000 0.442 725 I N 0.383 120.948 120.570 -0.008 0.000 2.127 725 I HA -0.152 4.021 4.170 0.005 0.000 0.241 725 I C -0.460 175.678 176.117 0.036 0.000 1.075 725 I CA 1.693 63.050 61.300 0.096 0.000 1.334 725 I CB -2.267 35.805 38.000 0.121 0.000 1.040 725 I HN 0.169 nan 8.210 nan 0.000 0.405 726 P HA -0.161 nan 4.420 nan 0.000 0.216 726 P C 2.178 179.469 177.300 -0.015 0.000 1.150 726 P CA 1.373 64.480 63.100 0.012 0.000 0.843 726 P CB -0.190 31.542 31.700 0.054 0.000 0.787 727 C N -1.782 117.460 119.300 -0.097 0.000 2.436 727 C HA -0.174 4.289 4.460 0.005 0.000 0.277 727 C C 2.475 177.292 174.990 -0.289 0.000 1.241 727 C CA 0.891 59.775 59.018 -0.223 0.000 1.721 727 C CB -2.019 25.330 27.740 -0.651 0.000 2.043 727 C HN 0.134 nan 8.230 nan 0.000 0.472 728 Y N 1.464 121.723 120.300 -0.069 0.000 2.337 728 Y HA -0.013 4.540 4.550 0.004 0.000 0.293 728 Y C 2.856 178.711 175.900 -0.075 0.000 1.123 728 Y CA 1.753 59.807 58.100 -0.076 0.000 1.201 728 Y CB -1.287 37.127 38.460 -0.077 0.000 1.011 728 Y HN 0.293 nan 8.280 nan 0.000 0.545 729 T N -0.715 113.878 114.554 0.064 0.000 2.635 729 T HA -0.212 4.141 4.350 0.005 0.000 0.267 729 T C 1.931 176.586 174.700 -0.076 0.000 1.040 729 T CA 2.285 64.382 62.100 -0.004 0.000 1.156 729 T CB -0.666 68.199 68.868 -0.005 0.000 0.863 729 T HN 0.356 nan 8.240 nan 0.000 0.430 730 T N 2.060 116.561 114.554 -0.089 0.000 2.788 730 T HA -0.013 4.340 4.350 0.005 0.000 0.268 730 T C 1.897 176.511 174.700 -0.143 0.000 1.044 730 T CA 0.736 62.747 62.100 -0.148 0.000 1.139 730 T CB -0.439 68.364 68.868 -0.109 0.000 0.867 730 T HN 0.082 nan 8.240 nan 0.000 0.454 731 L N 1.097 122.274 121.223 -0.076 0.000 2.046 731 L HA -0.069 4.274 4.340 0.005 0.000 0.208 731 L C 2.550 179.394 176.870 -0.042 0.000 1.077 731 L CA 1.776 56.593 54.840 -0.038 0.000 0.747 731 L CB -1.106 40.958 42.059 0.009 0.000 0.896 731 L HN 0.180 nan 8.230 nan 0.000 0.432 732 T N -0.973 113.554 114.554 -0.045 0.000 2.788 732 T HA -0.224 4.129 4.350 0.005 0.000 0.268 732 T C 1.807 176.452 174.700 -0.092 0.000 1.044 732 T CA 1.609 63.677 62.100 -0.053 0.000 1.139 732 T CB -0.163 68.679 68.868 -0.044 0.000 0.867 732 T HN 0.447 nan 8.240 nan 0.000 0.454 733 Q N 0.219 119.900 119.800 -0.199 0.000 2.030 733 Q HA -0.051 4.292 4.340 0.005 0.000 0.204 733 Q C 2.328 178.190 176.000 -0.229 0.000 0.986 733 Q CA 1.478 57.053 55.803 -0.380 0.000 0.843 733 Q CB -0.317 27.841 28.738 -0.967 0.000 0.904 733 Q HN 0.521 nan 8.270 nan 0.000 0.420 734 I N -0.079 120.385 120.570 -0.177 0.000 2.233 734 I HA -0.139 4.034 4.170 0.005 0.000 0.243 734 I C 0.602 176.729 176.117 0.016 0.000 1.093 734 I CA 0.777 62.060 61.300 -0.028 0.000 1.380 734 I CB 0.223 38.214 38.000 -0.014 0.000 1.067 734 I HN 0.086 nan 8.210 nan 0.000 0.413 735 L N 1.298 122.528 121.223 0.011 0.000 2.408 735 L HA 0.277 4.620 4.340 0.005 0.000 0.257 735 L C -1.917 174.968 176.870 0.024 0.000 1.053 735 L CA -1.472 53.392 54.840 0.040 0.000 0.922 735 L CB 0.927 43.035 42.059 0.082 0.000 1.261 735 L HN -0.169 nan 8.230 nan 0.000 0.458 736 P HA -0.118 nan 4.420 nan 0.000 0.216 736 P C -1.356 175.958 177.300 0.022 0.000 1.150 736 P CA 1.206 64.316 63.100 0.017 0.000 0.843 736 P CB -0.651 31.066 31.700 0.029 0.000 0.787 737 P HA -0.077 nan 4.420 nan 0.000 0.236 737 P C 0.894 178.247 177.300 0.089 0.000 1.172 737 P CA 1.470 64.624 63.100 0.090 0.000 0.759 737 P CB -0.946 30.825 31.700 0.118 0.000 0.843 738 T N -4.437 110.107 114.554 -0.016 0.000 3.169 738 T HA 0.066 4.419 4.350 0.005 0.000 0.250 738 T C 1.566 176.076 174.700 -0.317 0.000 1.111 738 T CA 0.021 61.975 62.100 -0.243 0.000 1.010 738 T CB -0.383 68.418 68.868 -0.111 0.000 0.984 738 T HN -0.012 nan 8.240 nan 0.000 0.537 739 E N 2.896 122.997 120.200 -0.165 0.000 2.086 739 E HA -0.117 4.237 4.350 0.005 0.000 0.200 739 E C -0.755 175.733 176.600 -0.186 0.000 1.012 739 E CA 1.897 58.222 56.400 -0.126 0.000 0.812 739 E CB -1.248 28.422 29.700 -0.050 0.000 0.743 739 E HN 0.408 nan 8.360 nan 0.000 0.453 740 P HA -0.173 nan 4.420 nan 0.000 0.216 740 P C 1.274 178.402 177.300 -0.287 0.000 1.150 740 P CA 1.297 64.285 63.100 -0.186 0.000 0.843 740 P CB -0.111 31.560 31.700 -0.048 0.000 0.787 741 L N -1.656 119.238 121.223 -0.550 0.000 2.013 741 L HA -0.205 4.138 4.340 0.005 0.000 0.212 741 L C 2.397 178.962 176.870 -0.508 0.000 1.073 741 L CA 1.236 55.740 54.840 -0.559 0.000 0.753 741 L CB -1.064 40.609 42.059 -0.643 0.000 0.890 741 L HN 0.032 nan 8.230 nan 0.000 0.432 742 L N 0.116 121.161 121.223 -0.297 0.000 2.056 742 L HA -0.201 4.143 4.340 0.005 0.000 0.207 742 L C 2.545 179.369 176.870 -0.077 0.000 1.078 742 L CA 1.779 56.547 54.840 -0.119 0.000 0.749 742 L CB -0.619 41.431 42.059 -0.015 0.000 0.901 742 L HN 0.121 nan 8.230 nan 0.000 0.433 743 K N -0.536 119.814 120.400 -0.083 0.000 2.032 743 K HA -0.192 4.131 4.320 0.005 0.000 0.209 743 K C 2.009 178.587 176.600 -0.036 0.000 1.048 743 K CA 1.521 57.780 56.287 -0.045 0.000 0.927 743 K CB -0.308 32.166 32.500 -0.043 0.000 0.712 743 K HN 0.447 nan 8.250 nan 0.000 0.441 744 A N 0.840 123.623 122.820 -0.061 0.000 1.908 744 A HA -0.222 4.101 4.320 0.005 0.000 0.218 744 A C 2.481 180.088 177.584 0.038 0.000 1.181 744 A CA 1.771 53.791 52.037 -0.027 0.000 0.627 744 A CB -1.294 17.683 19.000 -0.039 0.000 0.818 744 A HN 0.659 nan 8.150 nan 0.000 0.445 745 C N -0.456 118.850 119.300 0.009 0.000 2.432 745 C HA -0.093 4.371 4.460 0.005 0.000 0.277 745 C C 2.900 178.039 174.990 0.247 0.000 1.249 745 C CA 1.316 60.441 59.018 0.179 0.000 1.725 745 C CB -1.312 26.491 27.740 0.105 0.000 2.028 745 C HN 0.640 nan 8.230 nan 0.000 0.477 746 R N 0.376 120.950 120.500 0.123 0.000 2.105 746 R HA -0.120 4.223 4.340 0.005 0.000 0.239 746 R C 1.762 178.081 176.300 0.031 0.000 1.135 746 R CA 1.931 58.081 56.100 0.083 0.000 0.967 746 R CB -0.507 29.817 30.300 0.041 0.000 0.861 746 R HN 0.596 nan 8.270 nan 0.000 0.442 747 D N 0.268 120.677 120.400 0.015 0.000 2.097 747 D HA -0.121 4.522 4.640 0.005 0.000 0.195 747 D C 1.554 177.805 176.300 -0.083 0.000 0.989 747 D CA 1.025 55.001 54.000 -0.040 0.000 0.827 747 D CB -0.374 40.406 40.800 -0.033 0.000 0.966 747 D HN 0.151 nan 8.370 nan 0.000 0.456 748 N N 0.469 119.185 118.700 0.027 0.000 2.244 748 N HA -0.107 4.636 4.740 0.005 0.000 0.183 748 N C 1.890 177.304 175.510 -0.161 0.000 1.016 748 N CA 0.193 53.260 53.050 0.028 0.000 0.866 748 N CB -0.247 38.491 38.487 0.418 0.000 0.980 748 N HN 0.150 nan 8.380 nan 0.000 0.430 749 L N 2.104 123.221 121.223 -0.177 0.000 2.012 749 L HA -0.095 4.248 4.340 0.005 0.000 0.210 749 L C 1.602 178.377 176.870 -0.159 0.000 1.073 749 L CA 1.663 56.347 54.840 -0.261 0.000 0.748 749 L CB -0.833 41.175 42.059 -0.085 0.000 0.891 749 L HN 0.087 nan 8.230 nan 0.000 0.431 750 N N -0.640 117.964 118.700 -0.160 0.000 2.166 750 N HA -0.176 4.568 4.740 0.005 0.000 0.186 750 N C 1.755 177.082 175.510 -0.305 0.000 1.019 750 N CA 1.150 54.093 53.050 -0.179 0.000 0.856 750 N CB -0.198 38.198 38.487 -0.151 0.000 0.993 750 N HN 0.520 nan 8.380 nan 0.000 0.426 751 Q N -0.351 119.130 119.800 -0.531 0.000 2.079 751 Q HA -0.095 4.248 4.340 0.005 0.000 0.200 751 Q C 2.074 177.571 176.000 -0.840 0.000 0.974 751 Q CA 0.999 56.205 55.803 -0.996 0.000 0.840 751 Q CB -0.501 27.042 28.738 -1.991 0.000 0.898 751 Q HN 0.530 nan 8.270 nan 0.000 0.430 752 W N 1.603 122.597 121.300 -0.510 0.000 2.363 752 W HA -0.157 4.504 4.660 0.002 0.000 0.296 752 W C 2.163 178.584 176.519 -0.163 0.000 1.212 752 W CA 0.822 58.033 57.345 -0.225 0.000 1.260 752 W CB -0.024 29.324 29.460 -0.186 0.000 1.131 752 W HN 0.284 nan 8.180 nan 0.000 0.530 753 E N 0.330 120.540 120.200 0.017 0.000 2.106 753 E HA -0.195 4.158 4.350 0.005 0.000 0.192 753 E C 1.897 178.473 176.600 -0.041 0.000 0.984 753 E CA 1.228 57.625 56.400 -0.004 0.000 0.806 753 E CB -0.204 29.476 29.700 -0.032 0.000 0.750 753 E HN 0.273 nan 8.360 nan 0.000 0.458 754 K N 0.383 120.709 120.400 -0.123 0.000 2.057 754 K HA -0.133 4.190 4.320 0.005 0.000 0.207 754 K C 2.152 178.707 176.600 -0.076 0.000 1.049 754 K CA 1.117 57.328 56.287 -0.127 0.000 0.931 754 K CB -0.126 32.243 32.500 -0.218 0.000 0.714 754 K HN -0.028 nan 8.250 nan 0.000 0.440 755 V N 1.827 121.700 119.914 -0.068 0.000 2.255 755 V HA -0.282 3.842 4.120 0.005 0.000 0.247 755 V C 2.191 178.331 176.094 0.076 0.000 1.051 755 V CA 1.743 64.064 62.300 0.035 0.000 1.018 755 V CB -0.371 31.538 31.823 0.143 0.000 0.641 755 V HN 0.297 nan 8.190 nan 0.000 0.445 756 I N 0.478 121.106 120.570 0.096 0.000 2.151 756 I HA -0.270 3.903 4.170 0.005 0.000 0.243 756 I C 2.474 178.618 176.117 0.045 0.000 1.080 756 I CA 1.978 63.328 61.300 0.083 0.000 1.339 756 I CB -0.311 37.737 38.000 0.080 0.000 1.039 756 I HN 0.408 nan 8.210 nan 0.000 0.409 757 R N 1.123 121.636 120.500 0.022 0.000 2.335 757 R HA 0.177 4.520 4.340 0.005 0.000 0.223 757 R C 1.107 177.411 176.300 0.006 0.000 0.940 757 R CA 0.797 56.903 56.100 0.010 0.000 1.086 757 R CB -0.057 30.242 30.300 -0.001 0.000 1.073 757 R HN 0.367 nan 8.270 nan 0.000 0.504 758 G N 1.289 110.097 108.800 0.013 0.000 2.141 758 G HA2 -0.290 3.673 3.960 0.005 0.000 0.242 758 G HA3 -0.290 3.673 3.960 0.005 0.000 0.242 758 G C 0.324 175.225 174.900 0.000 0.000 0.982 758 G CA 0.335 45.442 45.100 0.012 0.000 0.662 758 G HN 0.551 nan 8.290 nan 0.000 0.527 759 E N 0.154 120.345 120.200 -0.015 0.000 2.479 759 E HA 0.338 4.691 4.350 0.005 0.000 0.193 759 E C 0.892 177.472 176.600 -0.033 0.000 1.049 759 E CA 0.194 56.576 56.400 -0.029 0.000 0.870 759 E CB 0.292 29.962 29.700 -0.049 0.000 0.944 759 E HN 0.749 nan 8.360 nan 0.000 0.492 760 E N 0.000 120.189 120.200 -0.018 0.000 2.725 760 E HA 0.000 4.353 4.350 0.005 0.000 0.291 760 E CA 0.000 56.400 56.400 0.001 0.000 0.976 760 E CB 0.000 29.723 29.700 0.038 0.000 0.812 760 E HN 0.000 nan 8.360 nan 0.000 0.440