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 3hr4_1_A DATA FIRST_RESID 511 DATA SEQUENCE REIPLKVLVK AVLFACMLMR KTMASRVRVT ILFATETGKS EALAWDLGAL DATA SEQUENCE FSCAFNPKVV CMDKYRLSCL EEERLLLVVT STFGNGDCPG NGEKLKKSLF DATA SEQUENCE MLKELNNKFR YAVFGLGSSM YPRFCAFAHD IDQKLSHLGA SQLTPMGEGD DATA SEQUENCE ELSGQEDAFR SWAVQTFKAA CETFDVRGKQ HIQIPKLYT 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 511 R HA 0.000 nan 4.340 nan 0.000 0.208 511 R C 0.000 176.299 176.300 -0.001 0.000 0.893 511 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 511 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 512 E N 0.663 120.862 120.200 -0.001 0.000 2.401 512 E HA 0.626 4.975 4.350 -0.001 0.000 0.276 512 E C -1.812 174.787 176.600 -0.001 0.000 1.184 512 E CA -0.050 56.350 56.400 -0.001 0.000 0.902 512 E CB 0.260 29.960 29.700 0.000 0.000 1.356 512 E HN 1.195 nan 8.360 nan 0.000 0.420 513 I N 2.328 122.898 120.570 -0.000 0.000 2.312 513 I HA 0.463 4.632 4.170 -0.001 0.000 0.290 513 I C -1.844 174.273 176.117 0.000 0.000 1.008 513 I CA -2.054 59.245 61.300 -0.001 0.000 1.226 513 I CB 1.023 39.023 38.000 0.000 0.000 1.371 513 I HN 0.467 nan 8.210 nan 0.000 0.468 514 P HA -0.081 nan 4.420 nan 0.000 0.263 514 P C 0.995 178.296 177.300 0.002 0.000 1.175 514 P CA -0.258 62.842 63.100 0.000 0.000 0.761 514 P CB 1.060 32.759 31.700 -0.001 0.000 0.794 515 L N 3.692 124.917 121.223 0.003 0.000 2.013 515 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 515 L C 2.321 179.195 176.870 0.007 0.000 1.073 515 L CA 2.397 57.240 54.840 0.005 0.000 0.753 515 L CB -0.939 41.123 42.059 0.005 0.000 0.890 515 L HN 0.540 nan 8.230 nan 0.000 0.432 516 K N -1.665 118.738 120.400 0.005 0.000 2.218 516 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 516 K C 1.853 178.456 176.600 0.005 0.000 1.046 516 K CA 1.505 57.795 56.287 0.006 0.000 0.933 516 K CB -0.602 31.900 32.500 0.003 0.000 0.728 516 K HN 0.224 nan 8.250 nan 0.000 0.454 517 V N 1.659 121.575 119.914 0.003 0.000 2.331 517 V HA -0.174 3.945 4.120 -0.001 0.000 0.242 517 V C 2.237 178.334 176.094 0.005 0.000 1.034 517 V CA 1.130 63.430 62.300 -0.000 0.000 1.027 517 V CB -0.416 31.404 31.823 -0.005 0.000 0.667 517 V HN 0.257 nan 8.190 nan 0.000 0.457 518 L N 0.255 121.483 121.223 0.008 0.000 2.021 518 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 518 L C 2.359 179.244 176.870 0.024 0.000 1.074 518 L CA 2.033 56.882 54.840 0.015 0.000 0.760 518 L CB -0.751 41.316 42.059 0.013 0.000 0.889 518 L HN 0.109 nan 8.230 nan 0.000 0.433 519 V N -0.318 119.609 119.914 0.021 0.000 2.380 519 V HA -0.352 3.767 4.120 -0.001 0.000 0.251 519 V C 2.677 178.793 176.094 0.037 0.000 1.063 519 V CA 2.288 64.603 62.300 0.026 0.000 1.055 519 V CB -0.563 31.271 31.823 0.019 0.000 0.657 519 V HN 0.529 nan 8.190 nan 0.000 0.455 520 K N -0.542 119.877 120.400 0.032 0.000 2.155 520 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 520 K C 2.200 178.841 176.600 0.070 0.000 1.052 520 K CA 1.212 57.523 56.287 0.041 0.000 0.948 520 K CB -0.271 32.239 32.500 0.018 0.000 0.728 520 K HN 0.506 nan 8.250 nan 0.000 0.448 521 A N 0.734 123.589 122.820 0.058 0.000 1.929 521 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 521 A C 2.157 179.832 177.584 0.152 0.000 1.176 521 A CA 1.159 53.251 52.037 0.091 0.000 0.628 521 A CB -0.461 18.567 19.000 0.047 0.000 0.816 521 A HN 0.176 nan 8.150 nan 0.000 0.444 522 V N -0.334 119.638 119.914 0.097 0.000 2.871 522 V HA -0.027 4.093 4.120 -0.001 0.000 0.256 522 V C 1.937 178.077 176.094 0.078 0.000 1.082 522 V CA 1.367 63.715 62.300 0.080 0.000 1.105 522 V CB -0.130 31.721 31.823 0.048 0.000 0.713 522 V HN 0.570 nan 8.190 nan 0.000 0.473 523 L N -1.136 120.143 121.223 0.094 0.000 2.179 523 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 523 L C 2.246 179.184 176.870 0.113 0.000 1.096 523 L CA 2.088 56.977 54.840 0.081 0.000 0.779 523 L CB -0.394 41.712 42.059 0.078 0.000 0.922 523 L HN 0.500 nan 8.230 nan 0.000 0.443 524 F N 0.963 120.915 119.950 0.003 0.000 2.084 524 F HA -0.161 4.365 4.527 -0.000 0.000 0.296 524 F C 2.418 178.220 175.800 0.003 0.000 1.111 524 F CA 1.541 59.542 58.000 0.003 0.000 1.224 524 F CB -0.491 38.510 39.000 0.002 0.000 0.991 524 F HN 0.073 nan 8.300 nan 0.000 0.471 525 A N -0.404 122.399 122.820 -0.028 0.000 1.883 525 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 525 A C 2.382 179.884 177.584 -0.136 0.000 1.186 525 A CA 1.874 53.832 52.037 -0.132 0.000 0.624 525 A CB -1.693 17.308 19.000 0.001 0.000 0.822 525 A HN 0.579 nan 8.150 nan 0.000 0.444 526 C N -1.149 118.114 119.300 -0.062 0.000 2.425 526 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 526 C C 2.827 177.774 174.990 -0.071 0.000 1.280 526 C CA 1.406 60.395 59.018 -0.047 0.000 1.744 526 C CB -1.309 26.425 27.740 -0.011 0.000 1.989 526 C HN 0.652 nan 8.230 nan 0.000 0.491 527 M N -0.076 119.468 119.600 -0.094 0.000 2.296 527 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 527 M C 1.905 178.119 176.300 -0.143 0.000 1.064 527 M CA 1.485 56.727 55.300 -0.096 0.000 1.109 527 M CB -0.196 32.358 32.600 -0.078 0.000 1.396 527 M HN 0.407 nan 8.290 nan 0.000 0.430 528 L N -1.444 119.643 121.223 -0.228 0.000 2.102 528 L HA -0.094 4.245 4.340 -0.001 0.000 0.202 528 L C 2.530 179.321 176.870 -0.132 0.000 1.076 528 L CA 0.440 55.147 54.840 -0.223 0.000 0.761 528 L CB -0.499 41.352 42.059 -0.346 0.000 0.921 528 L HN 0.288 nan 8.230 nan 0.000 0.444 529 M N 0.002 119.537 119.600 -0.109 0.000 2.117 529 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 529 M C 2.381 178.653 176.300 -0.046 0.000 1.065 529 M CA 1.594 56.855 55.300 -0.065 0.000 1.114 529 M CB -1.079 31.493 32.600 -0.046 0.000 1.361 529 M HN 0.196 nan 8.290 nan 0.000 0.408 530 R N 0.250 120.724 120.500 -0.044 0.000 2.094 530 R HA -0.243 4.097 4.340 -0.001 0.000 0.239 530 R C 2.244 178.527 176.300 -0.027 0.000 1.137 530 R CA 2.310 58.394 56.100 -0.027 0.000 0.943 530 R CB -0.266 30.019 30.300 -0.025 0.000 0.850 530 R HN 0.292 nan 8.270 nan 0.000 0.433 531 K N -0.377 119.998 120.400 -0.041 0.000 2.025 531 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 531 K C 2.141 178.721 176.600 -0.033 0.000 1.049 531 K CA 1.975 58.241 56.287 -0.035 0.000 0.933 531 K CB -0.228 32.245 32.500 -0.044 0.000 0.714 531 K HN 0.385 nan 8.250 nan 0.000 0.438 532 T N -0.830 113.698 114.554 -0.042 0.000 2.867 532 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 532 T C 1.850 176.532 174.700 -0.030 0.000 1.057 532 T CA 1.267 63.344 62.100 -0.039 0.000 1.136 532 T CB -0.121 68.719 68.868 -0.048 0.000 0.874 532 T HN 0.191 nan 8.240 nan 0.000 0.466 533 M N 1.700 121.286 119.600 -0.023 0.000 2.132 533 M HA 0.303 4.783 4.480 -0.001 0.000 0.263 533 M C 2.391 178.691 176.300 -0.000 0.000 1.065 533 M CA 1.677 56.973 55.300 -0.008 0.000 1.122 533 M CB -0.648 31.952 32.600 0.001 0.000 1.365 533 M HN 0.374 nan 8.290 nan 0.000 0.411 534 A N -1.133 121.685 122.820 -0.003 0.000 2.168 534 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 534 A C 2.058 179.643 177.584 0.001 0.000 1.152 534 A CA 1.458 53.497 52.037 0.002 0.000 0.716 534 A CB -0.932 18.068 19.000 0.001 0.000 0.794 534 A HN 0.654 nan 8.150 nan 0.000 0.465 535 S N -1.201 114.496 115.700 -0.006 0.000 2.524 535 S HA 0.248 4.718 4.470 -0.001 0.000 0.215 535 S C 0.901 175.496 174.600 -0.009 0.000 0.986 535 S CA -0.553 57.643 58.200 -0.006 0.000 0.911 535 S CB 0.089 63.282 63.200 -0.011 0.000 0.805 535 S HN 0.523 nan 8.310 nan 0.000 0.501 536 R N 0.708 121.200 120.500 -0.013 0.000 2.652 536 R HA 0.475 4.814 4.340 -0.001 0.000 0.271 536 R C -0.270 176.030 176.300 0.001 0.000 1.129 536 R CA -0.306 55.781 56.100 -0.023 0.000 1.200 536 R CB 0.504 30.789 30.300 -0.025 0.000 1.146 536 R HN 0.223 nan 8.270 nan 0.000 0.581 537 V N 1.903 121.821 119.914 0.006 0.000 2.461 537 V HA 0.211 4.331 4.120 -0.001 0.000 0.275 537 V C -0.026 176.070 176.094 0.003 0.000 1.047 537 V CA -0.404 61.880 62.300 -0.025 0.000 0.955 537 V CB 0.774 32.480 31.823 -0.195 0.000 0.988 537 V HN 0.564 nan 8.190 nan 0.000 0.471 538 R N 4.259 124.745 120.500 -0.025 0.000 2.623 538 R HA 0.507 4.846 4.340 -0.001 0.000 0.271 538 R C -0.924 175.324 176.300 -0.087 0.000 1.043 538 R CA -0.152 55.934 56.100 -0.023 0.000 1.083 538 R CB 1.010 31.300 30.300 -0.016 0.000 0.974 538 R HN 0.650 nan 8.270 nan 0.000 0.436 539 V N 1.811 121.672 119.914 -0.089 0.000 2.686 539 V HA 0.250 4.369 4.120 -0.001 0.000 0.306 539 V C -0.475 175.518 176.094 -0.169 0.000 1.065 539 V CA -0.821 61.367 62.300 -0.188 0.000 0.894 539 V CB 2.461 34.117 31.823 -0.279 0.000 1.004 539 V HN 0.789 nan 8.190 nan 0.000 0.424 540 T N 5.815 120.250 114.554 -0.198 0.000 2.770 540 T HA 0.639 4.989 4.350 -0.001 0.000 0.283 540 T C -0.278 174.278 174.700 -0.239 0.000 0.988 540 T CA -0.117 61.872 62.100 -0.185 0.000 0.957 540 T CB 0.745 69.517 68.868 -0.160 0.000 0.930 540 T HN 0.414 nan 8.240 nan 0.000 0.443 541 I N 4.518 124.956 120.570 -0.219 0.000 2.328 541 I HA 0.354 4.523 4.170 -0.001 0.000 0.287 541 I C -0.354 175.665 176.117 -0.164 0.000 1.012 541 I CA -0.668 60.511 61.300 -0.201 0.000 1.195 541 I CB 0.957 38.829 38.000 -0.214 0.000 1.350 541 I HN 0.355 nan 8.210 nan 0.000 0.464 542 L N 7.172 128.297 121.223 -0.162 0.000 2.309 542 L HA 0.562 4.902 4.340 -0.001 0.000 0.282 542 L C -0.573 176.302 176.870 0.007 0.000 1.036 542 L CA -0.700 54.046 54.840 -0.157 0.000 0.806 542 L CB 1.213 43.082 42.059 -0.318 0.000 1.220 542 L HN 0.487 nan 8.230 nan 0.000 0.429 543 F N 1.703 121.587 119.950 -0.110 0.000 2.576 543 F HA 0.918 5.445 4.527 -0.001 0.000 0.313 543 F C -0.886 174.915 175.800 0.003 0.000 1.078 543 F CA -0.934 57.040 58.000 -0.044 0.000 0.921 543 F CB 1.731 40.699 39.000 -0.054 0.000 1.232 543 F HN 0.403 nan 8.300 nan 0.000 0.459 544 A N 2.157 125.003 122.820 0.043 0.000 2.422 544 A HA 0.796 5.115 4.320 -0.001 0.000 0.302 544 A C -0.962 176.729 177.584 0.179 0.000 1.041 544 A CA -0.554 51.467 52.037 -0.027 0.000 0.708 544 A CB 1.633 20.658 19.000 0.043 0.000 1.257 544 A HN 1.155 nan 8.150 nan 0.000 0.414 545 T N 0.326 114.972 114.554 0.153 0.000 3.047 545 T HA 0.392 4.741 4.350 -0.001 0.000 0.340 545 T C -0.235 174.498 174.700 0.054 0.000 1.421 545 T CA -0.331 61.879 62.100 0.183 0.000 1.090 545 T CB 1.349 70.389 68.868 0.287 0.000 1.292 545 T HN 0.564 nan 8.240 nan 0.000 0.480 546 E N 1.415 121.610 120.200 -0.007 0.000 2.110 546 E HA 0.044 4.393 4.350 -0.001 0.000 0.193 546 E C 1.803 178.392 176.600 -0.018 0.000 0.950 546 E CA 1.362 57.652 56.400 -0.184 0.000 0.840 546 E CB 0.008 29.280 29.700 -0.713 0.000 0.809 546 E HN 0.808 nan 8.360 nan 0.000 0.465 547 T N -2.614 112.002 114.554 0.102 0.000 3.122 547 T HA 0.343 4.693 4.350 -0.001 0.000 0.250 547 T C 1.341 176.091 174.700 0.083 0.000 1.067 547 T CA 0.659 62.818 62.100 0.099 0.000 0.966 547 T CB 0.541 69.492 68.868 0.139 0.000 1.002 547 T HN 0.263 nan 8.240 nan 0.000 0.542 548 G N 1.904 110.761 108.800 0.096 0.000 2.179 548 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 548 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 548 G C 0.833 175.757 174.900 0.040 0.000 0.977 548 G CA 0.460 45.604 45.100 0.073 0.000 0.641 548 G HN 0.580 nan 8.290 nan 0.000 0.533 549 K N 0.523 120.955 120.400 0.054 0.000 2.217 549 K HA 0.159 4.479 4.320 -0.001 0.000 0.202 549 K C 2.564 179.156 176.600 -0.014 0.000 1.051 549 K CA 1.247 57.543 56.287 0.016 0.000 0.952 549 K CB -0.100 32.422 32.500 0.037 0.000 0.736 549 K HN 0.309 nan 8.250 nan 0.000 0.453 550 S N 1.214 116.940 115.700 0.043 0.000 2.387 550 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 550 S C 1.938 176.511 174.600 -0.045 0.000 1.026 550 S CA 0.988 59.219 58.200 0.052 0.000 0.972 550 S CB -0.000 63.305 63.200 0.176 0.000 0.814 550 S HN 0.369 nan 8.310 nan 0.000 0.477 551 E N 1.295 121.418 120.200 -0.128 0.000 2.106 551 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 551 E C 2.017 178.481 176.600 -0.226 0.000 0.984 551 E CA 0.904 56.971 56.400 -0.555 0.000 0.806 551 E CB -0.195 29.112 29.700 -0.654 0.000 0.750 551 E HN 0.461 nan 8.360 nan 0.000 0.458 552 A N 1.021 123.770 122.820 -0.118 0.000 1.873 552 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 552 A C 2.182 179.694 177.584 -0.120 0.000 1.186 552 A CA 1.012 53.011 52.037 -0.064 0.000 0.616 552 A CB -0.633 18.325 19.000 -0.070 0.000 0.823 552 A HN 0.311 nan 8.150 nan 0.000 0.442 553 L N -0.725 120.324 121.223 -0.289 0.000 2.083 553 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 553 L C 3.083 179.768 176.870 -0.309 0.000 1.083 553 L CA 0.960 55.393 54.840 -0.678 0.000 0.752 553 L CB -0.554 40.865 42.059 -1.066 0.000 0.899 553 L HN 0.455 nan 8.230 nan 0.000 0.433 554 A N -0.706 122.016 122.820 -0.162 0.000 1.902 554 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 554 A C 2.084 179.590 177.584 -0.129 0.000 1.181 554 A CA 1.236 53.208 52.037 -0.108 0.000 0.623 554 A CB -0.807 18.052 19.000 -0.235 0.000 0.818 554 A HN 0.557 nan 8.150 nan 0.000 0.443 555 W N 0.421 121.664 121.300 -0.095 0.000 2.678 555 W HA -0.025 4.634 4.660 -0.002 0.000 0.256 555 W C 0.945 177.496 176.519 0.053 0.000 1.280 555 W CA 1.235 58.560 57.345 -0.033 0.000 1.345 555 W CB -0.206 29.204 29.460 -0.084 0.000 1.118 555 W HN 0.418 nan 8.180 nan 0.000 0.629 556 D N -0.176 120.376 120.400 0.253 0.000 2.162 556 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 556 D C 2.143 178.693 176.300 0.417 0.000 0.967 556 D CA 0.724 54.929 54.000 0.341 0.000 0.840 556 D CB -0.436 40.581 40.800 0.361 0.000 0.972 556 D HN 0.050 nan 8.370 nan 0.000 0.482 557 L N 0.690 122.169 121.223 0.427 0.000 2.141 557 L HA 0.053 4.392 4.340 -0.001 0.000 0.209 557 L C 2.109 179.136 176.870 0.262 0.000 1.094 557 L CA 1.551 56.624 54.840 0.390 0.000 0.763 557 L CB -0.768 41.512 42.059 0.369 0.000 0.908 557 L HN 0.034 nan 8.230 nan 0.000 0.437 558 G N -1.336 107.553 108.800 0.149 0.000 2.408 558 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 558 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 558 G C 1.611 176.617 174.900 0.177 0.000 1.150 558 G CA 0.674 45.846 45.100 0.121 0.000 0.776 558 G HN 0.572 nan 8.290 nan 0.000 0.542 559 A N 0.600 123.528 122.820 0.181 0.000 1.877 559 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 559 A C 2.352 179.936 177.584 0.000 0.000 1.186 559 A CA 1.351 53.464 52.037 0.127 0.000 0.620 559 A CB -0.533 18.567 19.000 0.166 0.000 0.822 559 A HN 0.348 nan 8.150 nan 0.000 0.443 560 L N -1.900 119.259 121.223 -0.107 0.000 2.046 560 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 560 L C 2.247 178.821 176.870 -0.494 0.000 1.077 560 L CA 1.741 56.278 54.840 -0.505 0.000 0.747 560 L CB -0.327 41.251 42.059 -0.802 0.000 0.896 560 L HN 0.422 nan 8.230 nan 0.000 0.432 561 F N -0.560 119.307 119.950 -0.138 0.000 2.661 561 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 561 F C 2.580 178.526 175.800 0.244 0.000 1.137 561 F CA 0.658 58.758 58.000 0.166 0.000 1.454 561 F CB -0.248 38.815 39.000 0.105 0.000 1.103 561 F HN -0.006 nan 8.300 nan 0.000 0.577 562 S N -1.487 114.326 115.700 0.189 0.000 2.515 562 S HA -0.134 4.336 4.470 -0.001 0.000 0.231 562 S C 1.905 176.546 174.600 0.068 0.000 0.987 562 S CA 0.687 58.969 58.200 0.138 0.000 0.936 562 S CB -0.589 62.668 63.200 0.096 0.000 0.766 562 S HN 0.436 nan 8.310 nan 0.000 0.528 563 C N 0.728 120.036 119.300 0.014 0.000 2.522 563 C HA 0.424 4.883 4.460 -0.001 0.000 0.271 563 C C 2.080 177.069 174.990 -0.001 0.000 1.425 563 C CA 0.352 59.361 59.018 -0.016 0.000 1.751 563 C CB -1.359 26.318 27.740 -0.106 0.000 1.775 563 C HN 0.659 nan 8.230 nan 0.000 0.557 564 A N -2.083 120.712 122.820 -0.040 0.000 2.442 564 A HA 0.493 4.812 4.320 -0.001 0.000 0.158 564 A C 0.139 177.368 177.584 -0.593 0.000 1.759 564 A CA -0.011 51.787 52.037 -0.397 0.000 1.304 564 A CB 0.085 18.663 19.000 -0.703 0.000 1.570 564 A HN 0.311 nan 8.150 nan 0.000 0.440 565 F N -0.396 119.597 119.950 0.070 0.000 2.671 565 F HA 0.590 5.117 4.527 -0.000 0.000 0.373 565 F C 0.504 176.332 175.800 0.046 0.000 1.122 565 F CA -1.208 56.820 58.000 0.047 0.000 1.082 565 F CB 0.625 39.692 39.000 0.112 0.000 1.399 565 F HN -0.014 nan 8.300 nan 0.000 0.509 566 N N 2.141 120.983 118.700 0.237 0.000 3.040 566 N HA 0.283 5.022 4.740 -0.001 0.000 0.305 566 N C -2.913 172.656 175.510 0.098 0.000 1.611 566 N CA -2.445 50.679 53.050 0.124 0.000 1.049 566 N CB -0.064 38.464 38.487 0.069 0.000 1.342 566 N HN 0.134 nan 8.380 nan 0.000 0.497 567 P HA 0.196 nan 4.420 nan 0.000 0.272 567 P C -0.716 176.593 177.300 0.014 0.000 1.223 567 P CA -0.185 62.942 63.100 0.044 0.000 0.784 567 P CB 1.163 32.920 31.700 0.095 0.000 0.923 568 K N 1.529 121.900 120.400 -0.048 0.000 2.535 568 K HA 0.416 4.736 4.320 -0.001 0.000 0.250 568 K C -1.423 175.090 176.600 -0.144 0.000 0.948 568 K CA -0.867 55.393 56.287 -0.045 0.000 0.796 568 K CB 1.543 34.038 32.500 -0.009 0.000 1.216 568 K HN 0.117 nan 8.250 nan 0.000 0.432 569 V N 4.379 124.143 119.914 -0.250 0.000 2.407 569 V HA 0.563 4.683 4.120 -0.001 0.000 0.278 569 V C -0.675 175.275 176.094 -0.241 0.000 1.037 569 V CA -0.683 61.321 62.300 -0.493 0.000 0.900 569 V CB 1.439 32.381 31.823 -1.468 0.000 0.983 569 V HN 0.477 nan 8.190 nan 0.000 0.459 570 V N 4.378 124.237 119.914 -0.092 0.000 2.668 570 V HA 0.263 4.382 4.120 -0.001 0.000 0.304 570 V C -0.009 176.051 176.094 -0.057 0.000 1.071 570 V CA -0.725 61.585 62.300 0.016 0.000 0.894 570 V CB 1.866 33.707 31.823 0.030 0.000 1.008 570 V HN 1.011 nan 8.190 nan 0.000 0.425 571 C N 5.934 125.141 119.300 -0.157 0.000 2.634 571 C HA 0.115 4.574 4.460 -0.001 0.000 0.417 571 C C 2.232 176.993 174.990 -0.382 0.000 1.334 571 C CA 0.122 58.697 59.018 -0.738 0.000 1.829 571 C CB -0.211 27.205 27.740 -0.540 0.000 2.665 571 C HN 0.968 nan 8.230 nan 0.000 0.614 572 M N 3.063 122.413 119.600 -0.417 0.000 2.195 572 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 572 M C 1.564 177.818 176.300 -0.077 0.000 1.066 572 M CA 2.211 57.401 55.300 -0.183 0.000 1.089 572 M CB -0.596 31.926 32.600 -0.129 0.000 1.377 572 M HN 0.896 nan 8.290 nan 0.000 0.411 573 D N -0.511 119.816 120.400 -0.121 0.000 2.349 573 D HA -0.069 4.570 4.640 -0.001 0.000 0.224 573 D C 1.183 177.466 176.300 -0.028 0.000 1.029 573 D CA 0.654 54.617 54.000 -0.062 0.000 0.879 573 D CB -0.097 40.657 40.800 -0.077 0.000 0.906 573 D HN 0.117 nan 8.370 nan 0.000 0.528 574 K N -0.614 119.780 120.400 -0.010 0.000 2.413 574 K HA 0.075 4.395 4.320 -0.001 0.000 0.204 574 K C -0.745 175.889 176.600 0.056 0.000 1.041 574 K CA -0.503 55.795 56.287 0.017 0.000 1.082 574 K CB 0.352 32.867 32.500 0.026 0.000 0.871 574 K HN 0.244 nan 8.250 nan 0.000 0.535 575 Y N 2.735 122.991 120.300 -0.074 0.000 2.341 575 Y HA 0.216 4.765 4.550 -0.001 0.000 0.340 575 Y C -0.324 175.539 175.900 -0.061 0.000 0.997 575 Y CA -1.082 56.974 58.100 -0.072 0.000 1.149 575 Y CB 0.628 39.033 38.460 -0.092 0.000 1.171 575 Y HN -0.186 nan 8.280 nan 0.000 0.494 576 R N 7.623 127.793 120.500 -0.549 0.000 2.196 576 R HA 0.138 4.478 4.340 -0.001 0.000 0.340 576 R C 0.900 176.829 176.300 -0.618 0.000 1.043 576 R CA -0.523 55.323 56.100 -0.424 0.000 0.883 576 R CB 0.623 30.762 30.300 -0.270 0.000 1.078 576 R HN 0.874 nan 8.270 nan 0.000 0.462 577 L N 1.872 122.886 121.223 -0.349 0.000 2.171 577 L HA -0.323 4.016 4.340 -0.001 0.000 0.216 577 L C 2.240 179.001 176.870 -0.182 0.000 1.084 577 L CA 2.474 57.192 54.840 -0.203 0.000 0.771 577 L CB -1.242 40.783 42.059 -0.057 0.000 0.890 577 L HN 0.696 nan 8.230 nan 0.000 0.437 578 S N -1.139 114.455 115.700 -0.176 0.000 2.400 578 S HA -0.298 4.171 4.470 -0.001 0.000 0.234 578 S C 2.153 176.686 174.600 -0.112 0.000 1.049 578 S CA 1.756 59.888 58.200 -0.113 0.000 1.039 578 S CB -1.279 61.855 63.200 -0.109 0.000 0.856 578 S HN 0.500 nan 8.310 nan 0.000 0.465 579 C N 1.609 120.775 119.300 -0.223 0.000 2.411 579 C HA 0.051 4.511 4.460 -0.001 0.000 0.279 579 C C 2.623 177.597 174.990 -0.027 0.000 1.288 579 C CA 0.657 59.577 59.018 -0.163 0.000 1.764 579 C CB -1.821 25.728 27.740 -0.318 0.000 1.974 579 C HN 0.632 nan 8.230 nan 0.000 0.498 580 L N 0.616 121.856 121.223 0.030 0.000 2.197 580 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 580 L C 2.389 179.387 176.870 0.214 0.000 1.095 580 L CA 1.376 56.297 54.840 0.135 0.000 0.764 580 L CB -0.583 41.623 42.059 0.245 0.000 0.897 580 L HN 0.322 nan 8.230 nan 0.000 0.436 581 E N 0.163 120.437 120.200 0.123 0.000 2.502 581 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 581 E C 1.337 178.003 176.600 0.111 0.000 1.062 581 E CA 0.462 56.938 56.400 0.126 0.000 0.867 581 E CB 0.210 29.950 29.700 0.066 0.000 0.888 581 E HN 0.686 nan 8.360 nan 0.000 0.510 582 E N -1.683 118.567 120.200 0.083 0.000 2.676 582 E HA 0.143 4.492 4.350 -0.001 0.000 0.225 582 E C 0.081 176.715 176.600 0.057 0.000 0.944 582 E CA -0.308 56.132 56.400 0.066 0.000 1.156 582 E CB 0.127 29.845 29.700 0.030 0.000 1.117 582 E HN -0.119 nan 8.360 nan 0.000 0.523 583 E N 1.182 121.392 120.200 0.016 0.000 2.408 583 E HA 0.154 4.503 4.350 -0.001 0.000 0.259 583 E C 0.734 177.376 176.600 0.070 0.000 1.110 583 E CA 0.120 56.478 56.400 -0.070 0.000 0.929 583 E CB 0.724 30.184 29.700 -0.401 0.000 0.971 583 E HN 0.090 nan 8.360 nan 0.000 0.438 584 R N 1.038 121.579 120.500 0.068 0.000 2.191 584 R HA 0.272 4.611 4.340 -0.001 0.000 0.196 584 R C -0.331 176.157 176.300 0.314 0.000 0.991 584 R CA -0.058 56.180 56.100 0.229 0.000 1.075 584 R CB 0.343 30.733 30.300 0.150 0.000 1.040 584 R HN 0.350 nan 8.270 nan 0.000 0.526 585 L N 0.754 122.025 121.223 0.080 0.000 2.614 585 L HA 0.419 4.759 4.340 -0.001 0.000 0.264 585 L C -1.867 174.927 176.870 -0.128 0.000 0.940 585 L CA -0.309 54.568 54.840 0.061 0.000 0.903 585 L CB 1.958 44.030 42.059 0.021 0.000 1.306 585 L HN -0.111 nan 8.230 nan 0.000 0.410 586 L N 5.548 126.707 121.223 -0.108 0.000 2.313 586 L HA 0.652 4.991 4.340 -0.001 0.000 0.283 586 L C -1.260 175.573 176.870 -0.063 0.000 1.013 586 L CA -0.567 54.156 54.840 -0.194 0.000 0.816 586 L CB 1.452 43.304 42.059 -0.344 0.000 1.236 586 L HN 0.638 nan 8.230 nan 0.000 0.419 587 L N 5.355 126.502 121.223 -0.127 0.000 2.346 587 L HA 0.646 4.985 4.340 -0.001 0.000 0.276 587 L C -0.932 175.936 176.870 -0.003 0.000 1.006 587 L CA -0.926 53.904 54.840 -0.017 0.000 0.817 587 L CB 2.158 44.140 42.059 -0.128 0.000 1.272 587 L HN 0.261 nan 8.230 nan 0.000 0.421 588 V N 3.327 123.292 119.914 0.084 0.000 2.540 588 V HA 0.482 4.602 4.120 -0.001 0.000 0.302 588 V C -0.315 175.808 176.094 0.049 0.000 1.035 588 V CA -0.662 61.649 62.300 0.019 0.000 0.873 588 V CB 2.308 34.109 31.823 -0.036 0.000 0.992 588 V HN 0.441 nan 8.190 nan 0.000 0.428 589 V N 3.609 123.570 119.914 0.079 0.000 2.380 589 V HA 0.690 4.809 4.120 -0.001 0.000 0.286 589 V C -0.115 176.055 176.094 0.127 0.000 1.015 589 V CA -0.093 62.282 62.300 0.125 0.000 0.834 589 V CB 1.515 33.455 31.823 0.194 0.000 1.009 589 V HN 0.997 nan 8.190 nan 0.000 0.428 590 T N 2.869 117.461 114.554 0.064 0.000 2.894 590 T HA 0.611 4.961 4.350 -0.001 0.000 0.309 590 T C -0.045 174.697 174.700 0.071 0.000 1.208 590 T CA 0.022 62.199 62.100 0.129 0.000 1.016 590 T CB 1.976 70.991 68.868 0.245 0.000 1.192 590 T HN 0.784 nan 8.240 nan 0.000 0.491 591 S N 2.290 118.070 115.700 0.134 0.000 0.000 591 S HA 0.814 5.284 4.470 -0.001 0.000 0.000 591 S C -0.107 174.569 174.600 0.127 0.000 0.000 591 S CA -0.597 57.640 58.200 0.063 0.000 0.000 591 S CB 1.233 64.513 63.200 0.134 0.000 0.000 591 S HN 0.779 nan 8.310 nan 0.000 0.000 592 T N 0.646 115.169 114.554 -0.052 0.000 2.916 592 T HA 0.765 5.114 4.350 -0.001 0.000 0.292 592 T C -1.390 173.119 174.700 -0.319 0.000 1.055 592 T CA -0.219 61.862 62.100 -0.030 0.000 1.009 592 T CB 0.647 69.467 68.868 -0.080 0.000 1.118 592 T HN 0.508 nan 8.240 nan 0.000 0.497 593 F N -0.556 119.307 119.950 -0.144 0.000 2.726 593 F HA 0.619 5.146 4.527 -0.001 0.000 0.324 593 F C 1.361 177.049 175.800 -0.186 0.000 1.140 593 F CA 0.112 57.995 58.000 -0.195 0.000 0.964 593 F CB 0.742 39.649 39.000 -0.156 0.000 1.399 593 F HN 0.808 nan 8.300 nan 0.000 0.491 594 G N 1.500 110.319 108.800 0.030 0.000 2.692 594 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.339 594 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.339 594 G C -0.227 174.642 174.900 -0.051 0.000 1.226 594 G CA 1.088 46.182 45.100 -0.011 0.000 0.979 594 G HN 0.777 nan 8.290 nan 0.000 0.549 595 N N 1.142 119.835 118.700 -0.010 0.000 2.813 595 N HA 0.526 5.265 4.740 -0.001 0.000 0.282 595 N C 0.519 176.039 175.510 0.017 0.000 1.748 595 N CA 1.004 54.059 53.050 0.008 0.000 0.860 595 N CB 1.059 39.561 38.487 0.024 0.000 1.204 595 N HN 1.822 nan 8.380 nan 0.000 0.490 596 G N 0.238 109.049 108.800 0.018 0.000 2.132 596 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.234 596 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.234 596 G C -0.360 174.583 174.900 0.073 0.000 0.989 596 G CA -0.142 44.992 45.100 0.057 0.000 0.676 596 G HN 0.545 nan 8.290 nan 0.000 0.522 597 D N 0.003 120.417 120.400 0.025 0.000 2.283 597 D HA 0.564 5.203 4.640 -0.001 0.000 0.248 597 D C 1.537 177.762 176.300 -0.124 0.000 1.072 597 D CA 0.237 54.218 54.000 -0.032 0.000 0.929 597 D CB 0.683 41.471 40.800 -0.020 0.000 1.182 597 D HN 0.696 nan 8.370 nan 0.000 0.433 598 C N 1.705 120.749 119.300 -0.425 0.000 2.422 598 C HA 0.733 5.193 4.460 -0.001 0.000 0.364 598 C C -2.188 172.575 174.990 -0.378 0.000 1.251 598 C CA -1.500 56.992 59.018 -0.877 0.000 2.441 598 C CB 0.523 27.350 27.740 -1.521 0.000 2.393 598 C HN 0.460 nan 8.230 nan 0.000 0.606 599 P HA 0.269 nan 4.420 nan 0.000 0.275 599 P C 1.017 178.151 177.300 -0.277 0.000 1.270 599 P CA 0.402 63.344 63.100 -0.262 0.000 0.791 599 P CB 0.208 31.833 31.700 -0.124 0.000 1.089 600 G N 1.155 109.789 108.800 -0.276 0.000 2.480 600 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 600 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 600 G C 0.789 175.595 174.900 -0.156 0.000 1.200 600 G CA 0.932 45.912 45.100 -0.200 0.000 0.782 600 G HN 0.683 nan 8.290 nan 0.000 0.554 601 N N 1.198 119.813 118.700 -0.141 0.000 2.601 601 N HA 0.248 4.988 4.740 -0.001 0.000 0.201 601 N C 1.284 176.708 175.510 -0.142 0.000 1.355 601 N CA 0.908 53.879 53.050 -0.132 0.000 0.880 601 N CB -0.056 38.346 38.487 -0.143 0.000 1.071 601 N HN 0.299 nan 8.380 nan 0.000 0.454 602 G N -0.383 108.324 108.800 -0.155 0.000 2.945 602 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.225 602 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.225 602 G C 1.022 175.851 174.900 -0.119 0.000 1.046 602 G CA -0.327 44.692 45.100 -0.135 0.000 0.842 602 G HN 0.282 nan 8.290 nan 0.000 0.543 603 E N 1.088 121.209 120.200 -0.133 0.000 2.110 603 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 603 E C 2.077 178.669 176.600 -0.013 0.000 0.988 603 E CA 0.924 57.279 56.400 -0.076 0.000 0.804 603 E CB -0.029 29.623 29.700 -0.081 0.000 0.745 603 E HN 0.444 nan 8.360 nan 0.000 0.458 604 K N 1.124 121.509 120.400 -0.024 0.000 2.009 604 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 604 K C 2.235 178.840 176.600 0.008 0.000 1.049 604 K CA 1.042 57.324 56.287 -0.008 0.000 0.929 604 K CB -0.108 32.380 32.500 -0.020 0.000 0.714 604 K HN 0.033 nan 8.250 nan 0.000 0.440 605 L N 1.742 122.973 121.223 0.014 0.000 2.141 605 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 605 L C 2.316 179.186 176.870 -0.001 0.000 1.094 605 L CA 1.633 56.486 54.840 0.020 0.000 0.763 605 L CB -0.421 41.660 42.059 0.036 0.000 0.908 605 L HN 0.164 nan 8.230 nan 0.000 0.437 606 K N -0.220 120.227 120.400 0.080 0.000 2.009 606 K HA -0.290 4.029 4.320 -0.001 0.000 0.210 606 K C 2.306 179.006 176.600 0.167 0.000 1.049 606 K CA 2.016 58.417 56.287 0.190 0.000 0.929 606 K CB -0.196 32.486 32.500 0.304 0.000 0.714 606 K HN 0.232 nan 8.250 nan 0.000 0.440 607 K N 0.252 120.736 120.400 0.139 0.000 2.044 607 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 607 K C 2.000 178.648 176.600 0.080 0.000 1.049 607 K CA 2.101 58.465 56.287 0.129 0.000 0.927 607 K CB -0.087 32.455 32.500 0.069 0.000 0.713 607 K HN 0.116 nan 8.250 nan 0.000 0.443 608 S N 1.298 117.005 115.700 0.012 0.000 2.361 608 S HA -0.144 4.325 4.470 -0.001 0.000 0.214 608 S C 1.825 176.376 174.600 -0.082 0.000 1.034 608 S CA 1.224 59.412 58.200 -0.020 0.000 1.025 608 S CB -0.553 62.633 63.200 -0.023 0.000 0.996 608 S HN 0.322 nan 8.310 nan 0.000 0.422 609 L N 0.080 121.174 121.223 -0.215 0.000 2.230 609 L HA -0.210 4.130 4.340 -0.001 0.000 0.217 609 L C 1.631 178.255 176.870 -0.411 0.000 1.090 609 L CA 1.549 56.159 54.840 -0.384 0.000 0.771 609 L CB -0.347 41.321 42.059 -0.651 0.000 0.892 609 L HN 0.297 nan 8.230 nan 0.000 0.438 610 F N -2.528 117.452 119.950 0.050 0.000 2.746 610 F HA 0.011 4.538 4.527 -0.001 0.000 0.297 610 F C 2.085 177.906 175.800 0.036 0.000 1.113 610 F CA 0.184 58.211 58.000 0.045 0.000 1.367 610 F CB -0.228 38.805 39.000 0.055 0.000 1.111 610 F HN 0.003 nan 8.300 nan 0.000 0.590 611 M N -0.548 119.135 119.600 0.137 0.000 2.216 611 M HA 0.096 4.575 4.480 -0.001 0.000 0.264 611 M C 0.586 176.922 176.300 0.061 0.000 1.080 611 M CA 0.433 55.788 55.300 0.090 0.000 1.153 611 M CB -0.736 31.900 32.600 0.059 0.000 1.356 611 M HN 0.009 nan 8.290 nan 0.000 0.432 612 L N 2.839 124.083 121.223 0.034 0.000 2.700 612 L HA -0.125 4.215 4.340 -0.001 0.000 0.276 612 L C 1.085 177.976 176.870 0.035 0.000 1.200 612 L CA 0.747 55.600 54.840 0.022 0.000 0.951 612 L CB 0.221 42.281 42.059 0.002 0.000 1.226 612 L HN 0.092 nan 8.230 nan 0.000 0.489 613 K N 3.453 123.871 120.400 0.029 0.000 2.348 613 K HA 0.250 4.570 4.320 -0.001 0.000 0.194 613 K C -0.055 176.556 176.600 0.018 0.000 1.052 613 K CA 0.526 56.830 56.287 0.029 0.000 1.004 613 K CB 0.398 32.912 32.500 0.024 0.000 0.873 613 K HN 0.684 nan 8.250 nan 0.000 0.523 614 E N 0.261 120.469 120.200 0.013 0.000 2.369 614 E HA 0.482 4.831 4.350 -0.001 0.000 0.270 614 E C -1.483 175.120 176.600 0.006 0.000 0.909 614 E CA -0.948 55.456 56.400 0.006 0.000 0.775 614 E CB 2.301 32.004 29.700 0.005 0.000 1.270 614 E HN -0.179 nan 8.360 nan 0.000 0.445 615 L N 2.119 123.338 121.223 -0.007 0.000 2.528 615 L HA 0.393 4.732 4.340 -0.001 0.000 0.267 615 L C -0.402 176.459 176.870 -0.015 0.000 0.961 615 L CA -0.180 54.657 54.840 -0.005 0.000 0.866 615 L CB 1.536 43.565 42.059 -0.049 0.000 1.248 615 L HN 0.444 nan 8.230 nan 0.000 0.404 616 N N 2.088 120.796 118.700 0.012 0.000 2.336 616 N HA -0.012 4.727 4.740 -0.001 0.000 0.177 616 N C 0.101 175.619 175.510 0.012 0.000 1.018 616 N CA 0.558 53.613 53.050 0.010 0.000 0.878 616 N CB 0.081 38.581 38.487 0.021 0.000 0.997 616 N HN 0.639 nan 8.380 nan 0.000 0.433 617 N N 2.460 121.188 118.700 0.047 0.000 2.482 617 N HA -0.014 4.726 4.740 -0.001 0.000 0.242 617 N C -0.689 174.817 175.510 -0.007 0.000 1.100 617 N CA -0.119 52.979 53.050 0.081 0.000 0.946 617 N CB 0.273 38.868 38.487 0.180 0.000 1.227 617 N HN -0.227 nan 8.380 nan 0.000 0.508 618 K N 4.848 125.204 120.400 -0.073 0.000 2.715 618 K HA 0.054 4.374 4.320 -0.001 0.000 0.248 618 K C 0.086 176.590 176.600 -0.161 0.000 1.276 618 K CA -0.183 55.979 56.287 -0.209 0.000 1.209 618 K CB -1.299 31.132 32.500 -0.115 0.000 1.509 618 K HN 0.506 nan 8.250 nan 0.000 0.261 619 F N -0.148 119.846 119.950 0.074 0.000 2.460 619 F HA 0.146 4.672 4.527 -0.001 0.000 0.292 619 F C 0.552 176.430 175.800 0.130 0.000 1.280 619 F CA -0.652 57.409 58.000 0.101 0.000 1.306 619 F CB 0.095 39.159 39.000 0.107 0.000 1.316 619 F HN -0.001 nan 8.300 nan 0.000 0.523 620 R N 0.017 120.850 120.500 0.556 0.000 2.589 620 R HA 0.510 4.850 4.340 -0.001 0.000 0.293 620 R C -1.606 175.003 176.300 0.515 0.000 0.963 620 R CA -0.866 55.459 56.100 0.375 0.000 0.905 620 R CB 1.782 32.186 30.300 0.174 0.000 1.144 620 R HN 0.828 nan 8.270 nan 0.000 0.459 621 Y N -1.070 119.374 120.300 0.241 0.000 2.597 621 Y HA 0.832 5.381 4.550 -0.001 0.000 0.340 621 Y C -1.771 174.212 175.900 0.138 0.000 1.097 621 Y CA -1.320 56.900 58.100 0.200 0.000 1.037 621 Y CB 1.588 40.225 38.460 0.296 0.000 1.305 621 Y HN 0.694 nan 8.280 nan 0.000 0.463 622 A N 1.691 124.535 122.820 0.039 0.000 2.549 622 A HA 0.849 5.168 4.320 -0.001 0.000 0.297 622 A C -2.104 175.739 177.584 0.433 0.000 1.061 622 A CA -0.753 51.349 52.037 0.109 0.000 0.690 622 A CB 1.657 20.716 19.000 0.099 0.000 1.287 622 A HN 0.941 nan 8.150 nan 0.000 0.402 623 V N 0.821 121.015 119.914 0.466 0.000 2.876 623 V HA 0.757 4.876 4.120 -0.001 0.000 0.312 623 V C -1.330 174.630 176.094 -0.223 0.000 1.085 623 V CA -0.436 61.973 62.300 0.181 0.000 0.945 623 V CB 1.913 33.780 31.823 0.074 0.000 1.017 623 V HN 0.950 nan 8.190 nan 0.000 0.428 624 F N 1.986 121.539 119.950 -0.661 0.000 2.585 624 F HA 0.801 5.327 4.527 -0.001 0.000 0.319 624 F C 0.113 175.630 175.800 -0.473 0.000 1.165 624 F CA -0.243 57.191 58.000 -0.944 0.000 0.949 624 F CB 1.762 39.787 39.000 -1.626 0.000 1.218 624 F HN 0.639 nan 8.300 nan 0.000 0.453 625 G N 5.542 113.727 108.800 -1.025 0.000 2.452 625 G HA2 0.622 4.582 3.960 -0.001 0.000 0.324 625 G HA3 0.622 4.582 3.960 -0.001 0.000 0.324 625 G C -1.990 172.431 174.900 -0.798 0.000 1.214 625 G CA -0.810 43.872 45.100 -0.696 0.000 0.947 625 G HN 0.530 nan 8.290 nan 0.000 0.478 626 L N 1.308 122.283 121.223 -0.414 0.000 2.312 626 L HA 0.774 5.114 4.340 -0.001 0.000 0.281 626 L C 0.936 177.624 176.870 -0.303 0.000 1.070 626 L CA 0.443 55.112 54.840 -0.284 0.000 0.805 626 L CB 1.535 43.550 42.059 -0.074 0.000 1.174 626 L HN 0.788 nan 8.230 nan 0.000 0.434 627 G N 0.427 109.058 108.800 -0.281 0.000 2.846 627 G HA2 0.625 4.585 3.960 -0.001 0.000 0.299 627 G HA3 0.625 4.585 3.960 -0.001 0.000 0.299 627 G C -1.516 173.500 174.900 0.193 0.000 1.242 627 G CA -0.356 44.612 45.100 -0.220 0.000 0.800 627 G HN 0.475 nan 8.290 nan 0.000 0.538 628 S N -1.000 115.042 115.700 0.569 0.000 2.599 628 S HA 0.401 4.871 4.470 -0.001 0.000 0.269 628 S C 1.238 176.045 174.600 0.345 0.000 1.135 628 S CA 0.604 59.081 58.200 0.463 0.000 1.027 628 S CB 0.882 64.272 63.200 0.317 0.000 1.129 628 S HN 1.639 nan 8.310 nan 0.000 0.458 629 S N 5.208 120.819 115.700 -0.148 0.000 2.434 629 S HA -0.303 4.166 4.470 -0.001 0.000 0.243 629 S C 2.031 176.495 174.600 -0.227 0.000 1.045 629 S CA 1.764 59.661 58.200 -0.506 0.000 1.019 629 S CB -0.901 62.017 63.200 -0.470 0.000 0.811 629 S HN 0.914 nan 8.310 nan 0.000 0.485 630 M N 0.557 120.046 119.600 -0.185 0.000 2.108 630 M HA -0.126 4.354 4.480 -0.001 0.000 0.257 630 M C -0.246 175.829 176.300 -0.374 0.000 1.071 630 M CA 1.383 56.485 55.300 -0.330 0.000 1.093 630 M CB -0.332 31.958 32.600 -0.516 0.000 1.345 630 M HN 0.332 nan 8.290 nan 0.000 0.403 631 Y N 0.425 120.727 120.300 0.004 0.000 2.304 631 Y HA 0.268 4.817 4.550 -0.001 0.000 0.328 631 Y C -1.624 174.303 175.900 0.046 0.000 1.123 631 Y CA -2.334 55.784 58.100 0.029 0.000 1.218 631 Y CB -0.283 38.203 38.460 0.042 0.000 1.207 631 Y HN 0.124 nan 8.280 nan 0.000 0.495 632 P HA -0.116 nan 4.420 nan 0.000 0.218 632 P C -0.153 177.233 177.300 0.144 0.000 1.148 632 P CA 1.402 64.568 63.100 0.110 0.000 0.822 632 P CB 0.268 32.015 31.700 0.078 0.000 0.784 633 R N -0.495 120.109 120.500 0.173 0.000 3.171 633 R HA 0.229 4.568 4.340 -0.001 0.000 0.241 633 R C -0.531 175.899 176.300 0.216 0.000 1.421 633 R CA -0.659 55.533 56.100 0.152 0.000 1.444 633 R CB -0.727 29.631 30.300 0.096 0.000 1.247 633 R HN 0.040 nan 8.270 nan 0.000 0.636 634 F N 1.594 121.589 119.950 0.076 0.000 2.506 634 F HA 0.033 4.560 4.527 -0.001 0.000 0.371 634 F C 0.708 176.573 175.800 0.108 0.000 1.078 634 F CA -0.725 57.322 58.000 0.077 0.000 1.195 634 F CB 0.293 39.335 39.000 0.070 0.000 1.099 634 F HN 0.615 nan 8.300 nan 0.000 0.548 635 C N 4.658 123.670 119.300 -0.480 0.000 4.165 635 C HA -0.249 4.211 4.460 -0.001 0.000 0.299 635 C C 2.016 176.942 174.990 -0.108 0.000 1.445 635 C CA 0.536 59.269 59.018 -0.476 0.000 2.029 635 C CB -3.016 24.215 27.740 -0.849 0.000 1.288 635 C HN 0.993 nan 8.230 nan 0.000 0.752 636 A N -0.462 122.384 122.820 0.042 0.000 1.902 636 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 636 A C 1.566 179.232 177.584 0.136 0.000 1.181 636 A CA 2.021 54.135 52.037 0.130 0.000 0.623 636 A CB -0.507 18.555 19.000 0.102 0.000 0.818 636 A HN 0.756 nan 8.150 nan 0.000 0.443 637 F N 1.036 120.976 119.950 -0.018 0.000 2.134 637 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 637 F C 2.503 178.305 175.800 0.003 0.000 1.097 637 F CA 0.871 58.880 58.000 0.015 0.000 1.264 637 F CB -0.669 38.342 39.000 0.017 0.000 1.001 637 F HN 0.247 nan 8.300 nan 0.000 0.479 638 A N -0.339 122.338 122.820 -0.239 0.000 1.902 638 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 638 A C 2.206 179.609 177.584 -0.303 0.000 1.181 638 A CA 1.836 53.642 52.037 -0.384 0.000 0.623 638 A CB -1.275 17.471 19.000 -0.425 0.000 0.818 638 A HN 0.570 nan 8.150 nan 0.000 0.443 639 H N -0.054 118.909 119.070 -0.179 0.000 2.387 639 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 639 H C 1.580 176.849 175.328 -0.099 0.000 1.090 639 H CA 1.626 57.606 56.048 -0.113 0.000 1.332 639 H CB -0.177 29.540 29.762 -0.075 0.000 1.386 639 H HN 0.460 nan 8.280 nan 0.000 0.516 640 D N 0.643 121.055 120.400 0.021 0.000 2.097 640 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 640 D C 2.347 178.696 176.300 0.082 0.000 0.989 640 D CA 1.145 55.166 54.000 0.035 0.000 0.827 640 D CB -0.333 40.512 40.800 0.075 0.000 0.966 640 D HN 0.454 nan 8.370 nan 0.000 0.456 641 I N 0.007 120.499 120.570 -0.130 0.000 2.353 641 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 641 I C 1.762 177.799 176.117 -0.134 0.000 1.119 641 I CA 1.528 62.727 61.300 -0.168 0.000 1.417 641 I CB -0.341 37.418 38.000 -0.403 0.000 1.078 641 I HN -0.234 nan 8.210 nan 0.000 0.421 642 D N 0.440 120.785 120.400 -0.091 0.000 2.092 642 D HA -0.274 4.365 4.640 -0.001 0.000 0.193 642 D C 2.182 178.458 176.300 -0.040 0.000 0.994 642 D CA 1.809 55.821 54.000 0.021 0.000 0.828 642 D CB -0.166 40.682 40.800 0.080 0.000 0.963 642 D HN 0.481 nan 8.370 nan 0.000 0.450 643 Q N -0.298 119.462 119.800 -0.067 0.000 2.096 643 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 643 Q C 1.914 177.630 176.000 -0.472 0.000 0.982 643 Q CA 1.525 57.182 55.803 -0.244 0.000 0.850 643 Q CB -0.189 28.445 28.738 -0.175 0.000 0.901 643 Q HN 0.090 nan 8.270 nan 0.000 0.422 644 K N 0.312 120.602 120.400 -0.183 0.000 2.057 644 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 644 K C 1.599 178.106 176.600 -0.156 0.000 1.049 644 K CA 1.272 57.525 56.287 -0.056 0.000 0.931 644 K CB -0.335 32.279 32.500 0.190 0.000 0.714 644 K HN 0.224 nan 8.250 nan 0.000 0.440 645 L N 0.571 121.616 121.223 -0.297 0.000 2.093 645 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 645 L C 2.469 179.091 176.870 -0.412 0.000 1.085 645 L CA 1.422 55.978 54.840 -0.473 0.000 0.755 645 L CB -0.757 40.719 42.059 -0.971 0.000 0.904 645 L HN 0.339 nan 8.230 nan 0.000 0.435 646 S N -0.925 114.607 115.700 -0.279 0.000 2.348 646 S HA -0.246 4.223 4.470 -0.001 0.000 0.221 646 S C 1.800 176.407 174.600 0.011 0.000 1.033 646 S CA 1.245 59.417 58.200 -0.047 0.000 1.010 646 S CB -0.831 62.389 63.200 0.033 0.000 0.891 646 S HN 0.502 nan 8.310 nan 0.000 0.442 647 H N 1.418 120.470 119.070 -0.030 0.000 2.321 647 H HA -0.024 4.531 4.556 -0.001 0.000 0.295 647 H C 2.083 177.383 175.328 -0.047 0.000 1.102 647 H CA 1.617 57.652 56.048 -0.021 0.000 1.266 647 H CB -0.330 29.432 29.762 0.001 0.000 1.363 647 H HN 0.286 nan 8.280 nan 0.000 0.492 648 L N -0.401 120.850 121.223 0.046 0.000 2.450 648 L HA -0.126 4.213 4.340 -0.001 0.000 0.224 648 L C 1.897 178.715 176.870 -0.087 0.000 1.149 648 L CA 0.893 55.713 54.840 -0.033 0.000 0.816 648 L CB -0.026 41.985 42.059 -0.080 0.000 0.932 648 L HN 0.721 nan 8.230 nan 0.000 0.449 649 G N -1.328 107.419 108.800 -0.089 0.000 2.316 649 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.203 649 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.203 649 G C 0.446 175.263 174.900 -0.138 0.000 0.999 649 G CA -0.165 44.877 45.100 -0.097 0.000 0.649 649 G HN 0.461 nan 8.290 nan 0.000 0.489 650 A N 0.782 123.444 122.820 -0.264 0.000 2.520 650 A HA 0.560 4.879 4.320 -0.001 0.000 0.235 650 A C 0.980 178.646 177.584 0.137 0.000 1.065 650 A CA 1.133 53.023 52.037 -0.245 0.000 0.764 650 A CB 0.134 18.812 19.000 -0.536 0.000 1.002 650 A HN 1.779 nan 8.150 nan 0.000 0.502 651 S N 2.290 118.074 115.700 0.140 0.000 2.452 651 S HA 0.296 4.765 4.470 -0.001 0.000 0.284 651 S C -0.004 174.596 174.600 -0.001 0.000 1.171 651 S CA -0.637 57.623 58.200 0.102 0.000 1.064 651 S CB 1.000 64.206 63.200 0.009 0.000 0.967 651 S HN 0.767 nan 8.310 nan 0.000 0.484 652 Q N 3.887 123.610 119.800 -0.129 0.000 2.244 652 Q HA 0.108 4.448 4.340 -0.001 0.000 0.276 652 Q C 0.566 176.368 176.000 -0.330 0.000 1.122 652 Q CA -0.180 55.268 55.803 -0.591 0.000 0.920 652 Q CB 0.371 28.940 28.738 -0.283 0.000 1.186 652 Q HN 0.939 nan 8.270 nan 0.000 0.393 653 L N 3.512 124.522 121.223 -0.354 0.000 1.976 653 L HA -0.055 4.285 4.340 -0.001 0.000 0.209 653 L C 0.967 177.741 176.870 -0.159 0.000 1.071 653 L CA 1.459 56.185 54.840 -0.189 0.000 0.746 653 L CB 0.114 42.084 42.059 -0.149 0.000 0.890 653 L HN 0.641 nan 8.230 nan 0.000 0.432 654 T N -1.419 113.039 114.554 -0.159 0.000 2.906 654 T HA 0.467 4.817 4.350 -0.001 0.000 0.295 654 T C -2.588 172.129 174.700 0.028 0.000 1.075 654 T CA -1.670 60.377 62.100 -0.088 0.000 1.005 654 T CB 1.936 70.687 68.868 -0.195 0.000 1.136 654 T HN -0.131 nan 8.240 nan 0.000 0.498 655 P HA 0.200 nan 4.420 nan 0.000 0.272 655 P C -0.476 177.008 177.300 0.307 0.000 1.223 655 P CA -0.335 62.861 63.100 0.159 0.000 0.784 655 P CB 0.301 32.084 31.700 0.138 0.000 0.923 656 M N 1.946 121.664 119.600 0.198 0.000 2.252 656 M HA 0.280 4.760 4.480 -0.001 0.000 0.348 656 M C 0.341 176.651 176.300 0.016 0.000 1.334 656 M CA 0.601 55.957 55.300 0.093 0.000 1.071 656 M CB -0.111 32.451 32.600 -0.064 0.000 1.763 656 M HN 0.419 nan 8.290 nan 0.000 0.452 657 G N 3.850 112.523 108.800 -0.212 0.000 2.488 657 G HA2 0.558 4.517 3.960 -0.001 0.000 0.318 657 G HA3 0.558 4.517 3.960 -0.001 0.000 0.318 657 G C -1.536 173.021 174.900 -0.572 0.000 1.188 657 G CA -0.570 44.450 45.100 -0.134 0.000 0.944 657 G HN 0.792 nan 8.290 nan 0.000 0.495 658 E N -0.858 119.100 120.200 -0.402 0.000 2.274 658 E HA 0.451 4.801 4.350 -0.001 0.000 0.269 658 E C -0.451 175.999 176.600 -0.249 0.000 0.891 658 E CA -0.700 55.363 56.400 -0.561 0.000 0.784 658 E CB 2.067 31.613 29.700 -0.258 0.000 1.225 658 E HN 0.615 nan 8.360 nan 0.000 0.412 659 G N 2.432 110.997 108.800 -0.392 0.000 2.428 659 G HA2 0.129 4.089 3.960 -0.001 0.000 0.320 659 G HA3 0.129 4.089 3.960 -0.001 0.000 0.320 659 G C -0.620 174.345 174.900 0.108 0.000 1.098 659 G CA -0.427 44.736 45.100 0.104 0.000 0.984 659 G HN 0.403 nan 8.290 nan 0.000 0.444 660 D N 2.385 122.935 120.400 0.251 0.000 2.344 660 D HA -0.015 4.624 4.640 -0.001 0.000 0.253 660 D C 1.315 177.726 176.300 0.184 0.000 1.255 660 D CA -0.182 54.015 54.000 0.330 0.000 0.894 660 D CB 0.917 41.871 40.800 0.256 0.000 1.067 660 D HN 0.632 nan 8.370 nan 0.000 0.492 661 E N 2.810 123.109 120.200 0.164 0.000 2.236 661 E HA -0.254 4.096 4.350 -0.001 0.000 0.205 661 E C 1.210 177.861 176.600 0.084 0.000 1.028 661 E CA 1.156 57.620 56.400 0.108 0.000 0.827 661 E CB 0.279 30.038 29.700 0.099 0.000 0.735 661 E HN 0.421 nan 8.360 nan 0.000 0.470 662 L N -0.192 121.077 121.223 0.076 0.000 2.249 662 L HA 0.064 4.404 4.340 -0.001 0.000 0.207 662 L C 0.924 177.817 176.870 0.038 0.000 1.090 662 L CA 1.030 55.893 54.840 0.039 0.000 0.802 662 L CB 0.222 42.283 42.059 0.003 0.000 0.947 662 L HN -0.160 nan 8.230 nan 0.000 0.453 663 S N 0.244 115.978 115.700 0.055 0.000 2.328 663 S HA 0.551 5.021 4.470 -0.001 0.000 0.204 663 S C 0.470 175.122 174.600 0.087 0.000 1.475 663 S CA -0.436 57.798 58.200 0.057 0.000 1.148 663 S CB 0.474 63.699 63.200 0.042 0.000 1.077 663 S HN 0.442 nan 8.310 nan 0.000 0.479 664 G N 2.592 111.440 108.800 0.081 0.000 2.296 664 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.263 664 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.263 664 G C 0.567 175.551 174.900 0.140 0.000 0.887 664 G CA 0.341 45.498 45.100 0.096 0.000 1.318 664 G HN 0.638 nan 8.290 nan 0.000 0.403 665 Q N -0.275 119.614 119.800 0.148 0.000 1.967 665 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 665 Q C 2.562 178.717 176.000 0.260 0.000 0.985 665 Q CA 1.676 57.606 55.803 0.212 0.000 0.839 665 Q CB -0.103 28.734 28.738 0.166 0.000 0.906 665 Q HN 0.790 nan 8.270 nan 0.000 0.423 666 E N 0.537 120.845 120.200 0.179 0.000 2.068 666 E HA -0.252 4.097 4.350 -0.001 0.000 0.207 666 E C 1.758 178.475 176.600 0.196 0.000 1.032 666 E CA 1.676 58.185 56.400 0.180 0.000 0.839 666 E CB -0.302 29.451 29.700 0.088 0.000 0.758 666 E HN 0.414 nan 8.360 nan 0.000 0.457 667 D N 0.199 120.680 120.400 0.136 0.000 2.154 667 D HA -0.226 4.413 4.640 -0.001 0.000 0.190 667 D C 1.819 178.211 176.300 0.152 0.000 1.003 667 D CA 1.789 55.858 54.000 0.114 0.000 0.849 667 D CB -0.451 40.407 40.800 0.097 0.000 0.942 667 D HN 0.244 nan 8.370 nan 0.000 0.446 668 A N 0.384 123.337 122.820 0.221 0.000 1.858 668 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 668 A C 2.147 179.882 177.584 0.251 0.000 1.190 668 A CA 1.417 53.630 52.037 0.293 0.000 0.617 668 A CB -1.097 18.137 19.000 0.391 0.000 0.827 668 A HN 0.240 nan 8.150 nan 0.000 0.443 669 F N 0.936 120.908 119.950 0.037 0.000 2.008 669 F HA -0.280 4.246 4.527 -0.001 0.000 0.297 669 F C 2.443 178.170 175.800 -0.122 0.000 1.156 669 F CA 2.390 60.079 58.000 -0.518 0.000 1.191 669 F CB -0.645 38.144 39.000 -0.351 0.000 0.955 669 F HN 0.154 nan 8.300 nan 0.000 0.497 670 R N -0.004 120.436 120.500 -0.101 0.000 2.159 670 R HA -0.273 4.066 4.340 -0.001 0.000 0.252 670 R C 2.574 178.859 176.300 -0.024 0.000 1.144 670 R CA 1.831 57.887 56.100 -0.074 0.000 0.961 670 R CB -1.247 29.027 30.300 -0.045 0.000 0.877 670 R HN 0.455 nan 8.270 nan 0.000 0.444 671 S N 0.014 115.727 115.700 0.022 0.000 2.359 671 S HA -0.219 4.250 4.470 -0.001 0.000 0.223 671 S C 1.598 176.233 174.600 0.059 0.000 1.039 671 S CA 1.547 59.786 58.200 0.065 0.000 1.042 671 S CB -0.312 62.958 63.200 0.117 0.000 0.915 671 S HN 0.598 nan 8.310 nan 0.000 0.439 672 W N 1.799 123.003 121.300 -0.160 0.000 2.418 672 W HA 0.099 4.759 4.660 -0.001 0.000 0.292 672 W C 2.346 178.717 176.519 -0.246 0.000 1.213 672 W CA 1.250 58.501 57.345 -0.157 0.000 1.283 672 W CB -0.687 28.700 29.460 -0.123 0.000 1.119 672 W HN 0.378 nan 8.180 nan 0.000 0.542 673 A N 0.206 122.868 122.820 -0.264 0.000 1.851 673 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 673 A C 1.995 179.403 177.584 -0.295 0.000 1.195 673 A CA 2.855 54.652 52.037 -0.400 0.000 0.622 673 A CB -1.337 17.341 19.000 -0.537 0.000 0.831 673 A HN 0.188 nan 8.150 nan 0.000 0.444 674 V N 1.299 121.104 119.914 -0.180 0.000 2.295 674 V HA -0.371 3.748 4.120 -0.001 0.000 0.246 674 V C 2.795 178.837 176.094 -0.086 0.000 1.049 674 V CA 2.423 64.651 62.300 -0.119 0.000 1.024 674 V CB -1.386 30.424 31.823 -0.021 0.000 0.648 674 V HN 0.892 nan 8.190 nan 0.000 0.447 675 Q N -0.006 119.715 119.800 -0.132 0.000 2.124 675 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 675 Q C 2.169 178.035 176.000 -0.223 0.000 0.977 675 Q CA 2.126 57.845 55.803 -0.140 0.000 0.850 675 Q CB -0.820 27.852 28.738 -0.109 0.000 0.901 675 Q HN 0.519 nan 8.270 nan 0.000 0.429 676 T N -0.397 113.907 114.554 -0.417 0.000 2.915 676 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 676 T C 1.120 175.750 174.700 -0.116 0.000 1.071 676 T CA 0.925 62.752 62.100 -0.455 0.000 1.132 676 T CB -0.292 67.941 68.868 -1.058 0.000 0.878 676 T HN 0.453 nan 8.240 nan 0.000 0.479 677 F N 1.730 121.533 119.950 -0.246 0.000 2.149 677 F HA 0.194 4.720 4.527 -0.001 0.000 0.294 677 F C 2.122 177.805 175.800 -0.196 0.000 1.095 677 F CA 1.309 59.091 58.000 -0.364 0.000 1.276 677 F CB -0.292 38.315 39.000 -0.654 0.000 1.023 677 F HN 0.012 nan 8.300 nan 0.000 0.480 678 K N 0.984 121.266 120.400 -0.196 0.000 2.209 678 K HA -0.020 4.300 4.320 -0.001 0.000 0.204 678 K C 1.951 178.430 176.600 -0.201 0.000 1.048 678 K CA 1.358 57.505 56.287 -0.234 0.000 0.940 678 K CB -0.658 31.788 32.500 -0.089 0.000 0.729 678 K HN 0.308 nan 8.250 nan 0.000 0.451 679 A N 0.096 122.825 122.820 -0.153 0.000 1.930 679 A HA 0.121 4.441 4.320 -0.001 0.000 0.215 679 A C 2.305 179.853 177.584 -0.061 0.000 1.176 679 A CA 1.417 53.389 52.037 -0.108 0.000 0.632 679 A CB -0.772 18.162 19.000 -0.110 0.000 0.819 679 A HN 0.357 nan 8.150 nan 0.000 0.445 680 A N -0.820 121.979 122.820 -0.035 0.000 1.898 680 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 680 A C 2.172 179.948 177.584 0.321 0.000 1.181 680 A CA 1.616 53.749 52.037 0.161 0.000 0.620 680 A CB -1.282 17.751 19.000 0.056 0.000 0.819 680 A HN 0.583 nan 8.150 nan 0.000 0.442 681 C N -0.755 118.581 119.300 0.060 0.000 2.422 681 C HA -0.004 4.456 4.460 -0.001 0.000 0.286 681 C C 2.537 177.522 174.990 -0.007 0.000 1.412 681 C CA 1.362 60.358 59.018 -0.036 0.000 1.786 681 C CB -1.002 26.504 27.740 -0.390 0.000 1.835 681 C HN 0.777 nan 8.230 nan 0.000 0.533 682 E N 1.076 121.267 120.200 -0.015 0.000 2.079 682 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 682 E C 2.310 178.887 176.600 -0.038 0.000 0.961 682 E CA 1.941 58.319 56.400 -0.036 0.000 0.823 682 E CB -0.500 29.162 29.700 -0.065 0.000 0.789 682 E HN 0.527 nan 8.360 nan 0.000 0.459 683 T N -1.793 112.712 114.554 -0.081 0.000 3.007 683 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 683 T C 1.267 175.780 174.700 -0.311 0.000 1.107 683 T CA 0.849 62.816 62.100 -0.221 0.000 1.118 683 T CB -0.465 68.205 68.868 -0.330 0.000 0.889 683 T HN 0.147 nan 8.240 nan 0.000 0.506 684 F N 1.729 121.704 119.950 0.042 0.000 2.727 684 F HA 0.288 4.815 4.527 -0.001 0.000 0.302 684 F C 0.187 176.002 175.800 0.024 0.000 1.097 684 F CA -0.565 57.478 58.000 0.070 0.000 1.330 684 F CB 0.092 39.205 39.000 0.189 0.000 1.084 684 F HN 0.111 nan 8.300 nan 0.000 0.578 685 D N 1.236 121.701 120.400 0.109 0.000 3.133 685 D HA -0.147 4.492 4.640 -0.001 0.000 0.239 685 D C -0.646 175.670 176.300 0.025 0.000 1.136 685 D CA 0.202 54.229 54.000 0.044 0.000 0.898 685 D CB -1.038 39.784 40.800 0.036 0.000 0.959 685 D HN -0.042 nan 8.370 nan 0.000 0.415 686 V N 2.265 122.168 119.914 -0.019 0.000 2.348 686 V HA 0.118 4.238 4.120 -0.001 0.000 0.270 686 V C 1.127 177.171 176.094 -0.083 0.000 1.037 686 V CA -0.466 61.774 62.300 -0.099 0.000 0.872 686 V CB 1.045 32.735 31.823 -0.222 0.000 1.002 686 V HN 0.176 nan 8.190 nan 0.000 0.464 687 R N 3.758 124.218 120.500 -0.067 0.000 2.502 687 R HA 0.355 4.694 4.340 -0.001 0.000 0.292 687 R C 1.342 177.618 176.300 -0.040 0.000 0.998 687 R CA 0.885 56.959 56.100 -0.044 0.000 1.056 687 R CB 0.017 30.294 30.300 -0.039 0.000 0.939 687 R HN 1.070 nan 8.270 nan 0.000 0.411 688 G N 2.057 110.852 108.800 -0.008 0.000 2.136 688 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.242 688 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.242 688 G C 0.919 175.840 174.900 0.034 0.000 0.989 688 G CA 0.441 45.562 45.100 0.034 0.000 0.682 688 G HN 0.702 nan 8.290 nan 0.000 0.522 689 K N 0.286 120.674 120.400 -0.020 0.000 2.023 689 K HA -0.335 3.984 4.320 -0.001 0.000 0.227 689 K C 2.588 179.148 176.600 -0.066 0.000 1.054 689 K CA 2.501 58.746 56.287 -0.070 0.000 0.977 689 K CB -0.235 32.220 32.500 -0.075 0.000 0.733 689 K HN 0.608 nan 8.250 nan 0.000 0.451 690 Q N -0.220 119.535 119.800 -0.074 0.000 2.500 690 Q HA -0.149 4.190 4.340 -0.001 0.000 0.213 690 Q C 0.286 176.095 176.000 -0.319 0.000 0.974 690 Q CA 1.591 57.282 55.803 -0.187 0.000 0.918 690 Q CB -0.142 28.447 28.738 -0.247 0.000 0.980 690 Q HN 0.632 nan 8.270 nan 0.000 0.505 691 H N -0.148 118.911 119.070 -0.019 0.000 2.592 691 H HA 0.326 4.882 4.556 -0.000 0.000 0.279 691 H C -0.110 175.214 175.328 -0.007 0.000 1.089 691 H CA -0.573 55.468 56.048 -0.012 0.000 1.150 691 H CB 0.644 30.396 29.762 -0.016 0.000 1.575 691 H HN 0.107 nan 8.280 nan 0.000 0.547 692 I N 1.900 122.510 120.570 0.068 0.000 2.598 692 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 692 I C 0.607 176.750 176.117 0.043 0.000 1.140 692 I CA 0.380 61.715 61.300 0.058 0.000 1.420 692 I CB 0.322 38.374 38.000 0.088 0.000 1.387 692 I HN 0.344 nan 8.210 nan 0.000 0.553 693 Q N 6.724 126.539 119.800 0.024 0.000 2.337 693 Q HA 0.357 4.696 4.340 -0.001 0.000 0.255 693 Q C -0.094 175.885 176.000 -0.035 0.000 0.997 693 Q CA -0.341 55.464 55.803 0.004 0.000 0.925 693 Q CB 0.852 29.596 28.738 0.010 0.000 1.212 693 Q HN 0.657 nan 8.270 nan 0.000 0.436 694 I N 0.925 121.455 120.570 -0.067 0.000 3.062 694 I HA 0.652 4.821 4.170 -0.001 0.000 0.318 694 I C -2.101 173.979 176.117 -0.062 0.000 1.026 694 I CA -2.652 58.553 61.300 -0.158 0.000 1.096 694 I CB 0.235 38.045 38.000 -0.317 0.000 1.348 694 I HN 0.406 nan 8.210 nan 0.000 0.543 695 P HA -0.017 nan 4.420 nan 0.000 0.272 695 P C -0.124 177.247 177.300 0.119 0.000 1.239 695 P CA -0.006 63.153 63.100 0.097 0.000 0.807 695 P CB 0.369 32.221 31.700 0.255 0.000 0.951 696 K N 0.404 120.858 120.400 0.091 0.000 2.166 696 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 696 K C 1.733 178.353 176.600 0.034 0.000 1.052 696 K CA 0.938 57.257 56.287 0.053 0.000 0.969 696 K CB -0.889 31.628 32.500 0.027 0.000 0.761 696 K HN 0.325 nan 8.250 nan 0.000 0.459 697 L N -1.087 120.134 121.223 -0.003 0.000 2.079 697 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 697 L C 1.290 178.037 176.870 -0.205 0.000 1.081 697 L CA 1.109 55.860 54.840 -0.148 0.000 0.752 697 L CB -1.068 40.820 42.059 -0.286 0.000 0.896 697 L HN 0.011 nan 8.230 nan 0.000 0.433 698 Y N 1.764 122.052 120.300 -0.021 0.000 2.470 698 Y HA 0.405 4.955 4.550 -0.001 0.000 0.302 698 Y C 1.743 177.621 175.900 -0.037 0.000 1.194 698 Y CA 0.175 58.250 58.100 -0.041 0.000 1.271 698 Y CB -1.529 36.877 38.460 -0.090 0.000 1.092 698 Y HN 0.435 nan 8.280 nan 0.000 0.513 699 T N 0.000 114.602 114.554 0.081 0.000 3.816 699 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 699 T CA 0.000 62.129 62.100 0.048 0.000 1.349 699 T CB 0.000 68.886 68.868 0.029 0.000 0.612 699 T HN 0.000 nan 8.240 nan 0.000 0.658