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 3g40_1_A DATA FIRST_RESID 492 DATA SEQUENCE WKANLLVPVE DPRELMGTFD FLRDITYPKG SVKLLGLAXX XDKENLLSQL DATA SEQUENCE PSISEGFQEE GVFSSWTIIX XXXXEENLVV GMEALTGSFF RPSILFLRLP DATA SEQUENCE ENRDRDEEIR EIIRKASMYR MGVLLFSKHP QAGLGRQNLI NLWIENRXXX DATA SEQUENCE WDISMELGNM DLALLIAYKL KSNWKASLSF MTFAPTAIQA QAAENFLQSL DATA SEQUENCE AELARIPNVK MQVLRENPIK SSKLPFASLH IFSLDPNPDL DLARHLMEKA DATA SEQUENCE GSSCIFALDS GEENALALL 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 492 W HA 0.000 nan 4.660 nan 0.000 0.303 492 W C 0.000 176.524 176.519 0.008 0.000 1.175 492 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 492 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 493 K N 4.378 124.342 120.400 -0.726 0.000 2.545 493 K HA 0.740 5.060 4.320 -0.001 0.000 0.252 493 K C -0.318 175.634 176.600 -1.079 0.000 0.948 493 K CA -0.818 55.028 56.287 -0.735 0.000 0.827 493 K CB 1.888 34.227 32.500 -0.269 0.000 1.128 493 K HN 0.447 nan 8.250 nan 0.000 0.429 494 A N 3.566 125.650 122.820 -1.226 0.000 2.362 494 A HA 0.268 4.588 4.320 -0.001 0.000 0.276 494 A C -0.522 176.827 177.584 -0.392 0.000 1.153 494 A CA -0.489 51.042 52.037 -0.844 0.000 0.813 494 A CB 0.107 18.675 19.000 -0.720 0.000 1.081 494 A HN 0.690 nan 8.150 nan 0.000 0.507 495 N N 3.108 121.678 118.700 -0.217 0.000 2.511 495 N HA 0.369 5.108 4.740 -0.001 0.000 0.249 495 N C -1.042 174.415 175.510 -0.089 0.000 0.971 495 N CA -0.102 52.871 53.050 -0.128 0.000 0.938 495 N CB 1.409 39.881 38.487 -0.025 0.000 1.131 495 N HN 0.576 nan 8.380 nan 0.000 0.505 496 L N 1.664 122.805 121.223 -0.136 0.000 2.325 496 L HA 0.461 4.801 4.340 -0.001 0.000 0.279 496 L C -0.037 176.796 176.870 -0.062 0.000 1.054 496 L CA -1.017 53.776 54.840 -0.077 0.000 0.804 496 L CB 1.241 43.213 42.059 -0.146 0.000 1.200 496 L HN 0.204 nan 8.230 nan 0.000 0.436 497 L N 4.102 125.333 121.223 0.013 0.000 2.265 497 L HA 0.461 4.801 4.340 -0.001 0.000 0.289 497 L C -0.613 176.302 176.870 0.075 0.000 1.033 497 L CA -0.092 54.762 54.840 0.023 0.000 0.814 497 L CB 1.475 43.552 42.059 0.030 0.000 1.203 497 L HN 0.268 nan 8.230 nan 0.000 0.423 498 V N 7.481 127.428 119.914 0.055 0.000 2.304 498 V HA 0.432 4.551 4.120 -0.001 0.000 0.278 498 V C -2.176 173.992 176.094 0.123 0.000 1.018 498 V CA -1.516 60.853 62.300 0.114 0.000 0.814 498 V CB 1.151 32.989 31.823 0.024 0.000 1.021 498 V HN 0.691 nan 8.190 nan 0.000 0.440 499 P HA 0.253 nan 4.420 nan 0.000 0.271 499 P C -0.732 176.652 177.300 0.141 0.000 1.216 499 P CA -0.009 63.166 63.100 0.123 0.000 0.771 499 P CB 1.014 32.781 31.700 0.111 0.000 0.864 500 V N 3.800 123.789 119.914 0.125 0.000 2.482 500 V HA 0.196 4.315 4.120 -0.001 0.000 0.295 500 V C 0.818 176.973 176.094 0.101 0.000 1.026 500 V CA -0.166 62.209 62.300 0.125 0.000 0.856 500 V CB 1.471 33.370 31.823 0.128 0.000 1.001 500 V HN 0.543 nan 8.190 nan 0.000 0.424 501 E N 1.897 122.153 120.200 0.094 0.000 2.290 501 E HA 0.090 4.439 4.350 -0.001 0.000 0.197 501 E C -0.124 176.516 176.600 0.067 0.000 0.948 501 E CA 0.217 56.661 56.400 0.074 0.000 0.895 501 E CB 0.706 30.446 29.700 0.067 0.000 0.865 501 E HN 0.677 nan 8.360 nan 0.000 0.486 502 D N 0.283 120.728 120.400 0.075 0.000 2.505 502 D HA 0.146 4.786 4.640 -0.001 0.000 0.250 502 D C -2.217 174.127 176.300 0.073 0.000 1.164 502 D CA -2.502 51.536 54.000 0.064 0.000 0.870 502 D CB 1.836 42.673 40.800 0.062 0.000 1.160 502 D HN -0.275 nan 8.370 nan 0.000 0.549 503 P HA 0.003 nan 4.420 nan 0.000 0.223 503 P C 1.067 178.401 177.300 0.058 0.000 1.151 503 P CA 0.731 63.864 63.100 0.055 0.000 0.787 503 P CB 0.379 32.093 31.700 0.022 0.000 0.788 504 R N -0.211 120.319 120.500 0.050 0.000 2.092 504 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 504 R C 2.182 178.529 176.300 0.079 0.000 1.119 504 R CA 0.926 57.056 56.100 0.049 0.000 0.970 504 R CB -0.577 29.745 30.300 0.036 0.000 0.864 504 R HN 0.201 nan 8.270 nan 0.000 0.440 505 E N 0.872 121.130 120.200 0.097 0.000 2.077 505 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 505 E C 2.004 178.711 176.600 0.178 0.000 0.989 505 E CA 0.904 57.385 56.400 0.136 0.000 0.800 505 E CB -0.199 29.586 29.700 0.140 0.000 0.746 505 E HN 0.133 nan 8.360 nan 0.000 0.452 506 L N 0.819 122.143 121.223 0.168 0.000 2.012 506 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 506 L C 2.208 179.207 176.870 0.213 0.000 1.073 506 L CA 1.664 56.626 54.840 0.203 0.000 0.748 506 L CB -0.513 41.658 42.059 0.187 0.000 0.891 506 L HN 0.061 nan 8.230 nan 0.000 0.431 507 M N -0.468 119.216 119.600 0.140 0.000 2.149 507 M HA -0.089 4.391 4.480 -0.001 0.000 0.261 507 M C 2.208 178.587 176.300 0.132 0.000 1.064 507 M CA 1.581 56.936 55.300 0.092 0.000 1.102 507 M CB -2.127 30.479 32.600 0.010 0.000 1.369 507 M HN 0.457 nan 8.290 nan 0.000 0.408 508 G N -1.190 107.698 108.800 0.146 0.000 2.534 508 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.217 508 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.217 508 G C 1.259 176.304 174.900 0.242 0.000 1.128 508 G CA 1.114 46.312 45.100 0.162 0.000 0.784 508 G HN 0.494 nan 8.290 nan 0.000 0.542 509 T N -0.452 114.278 114.554 0.292 0.000 3.010 509 T HA 0.145 4.495 4.350 -0.001 0.000 0.257 509 T C 1.538 176.436 174.700 0.329 0.000 1.020 509 T CA -0.578 61.739 62.100 0.361 0.000 0.938 509 T CB 0.047 69.150 68.868 0.391 0.000 1.049 509 T HN 0.219 nan 8.240 nan 0.000 0.522 510 F N 3.250 123.282 119.950 0.137 0.000 2.063 510 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 510 F C 1.772 177.643 175.800 0.118 0.000 1.109 510 F CA 1.723 59.766 58.000 0.071 0.000 1.212 510 F CB -0.050 38.861 39.000 -0.148 0.000 0.973 510 F HN 0.032 nan 8.300 nan 0.000 0.480 511 D N -0.366 120.281 120.400 0.411 0.000 2.144 511 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 511 D C 1.988 178.453 176.300 0.276 0.000 0.984 511 D CA 1.141 55.331 54.000 0.316 0.000 0.834 511 D CB -0.578 40.385 40.800 0.271 0.000 0.955 511 D HN 0.338 nan 8.370 nan 0.000 0.465 512 F N 1.194 121.223 119.950 0.131 0.000 2.163 512 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 512 F C 2.078 177.852 175.800 -0.043 0.000 1.094 512 F CA 0.833 58.895 58.000 0.103 0.000 1.290 512 F CB -0.428 38.608 39.000 0.060 0.000 1.017 512 F HN -0.128 nan 8.300 nan 0.000 0.483 513 L N -0.015 121.098 121.223 -0.184 0.000 2.046 513 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 513 L C 2.768 179.463 176.870 -0.293 0.000 1.077 513 L CA 1.634 56.220 54.840 -0.424 0.000 0.747 513 L CB -0.729 41.109 42.059 -0.368 0.000 0.896 513 L HN 0.086 nan 8.230 nan 0.000 0.432 514 R N 0.288 120.722 120.500 -0.110 0.000 2.081 514 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 514 R C 1.754 178.036 176.300 -0.031 0.000 1.131 514 R CA 1.928 57.995 56.100 -0.055 0.000 0.960 514 R CB -0.203 30.069 30.300 -0.047 0.000 0.856 514 R HN 0.344 nan 8.270 nan 0.000 0.436 515 D N 0.426 120.821 120.400 -0.008 0.000 2.218 515 D HA -0.131 4.509 4.640 -0.001 0.000 0.204 515 D C 1.871 178.097 176.300 -0.123 0.000 0.976 515 D CA 1.032 55.045 54.000 0.022 0.000 0.853 515 D CB -0.064 40.867 40.800 0.219 0.000 0.939 515 D HN 0.372 nan 8.370 nan 0.000 0.481 516 I N 0.656 121.063 120.570 -0.272 0.000 2.439 516 I HA -0.168 4.002 4.170 -0.001 0.000 0.251 516 I C 2.169 178.171 176.117 -0.192 0.000 1.139 516 I CA 1.293 62.432 61.300 -0.267 0.000 1.438 516 I CB -0.028 37.738 38.000 -0.389 0.000 1.085 516 I HN 0.061 nan 8.210 nan 0.000 0.427 517 T N -3.176 111.257 114.554 -0.201 0.000 2.990 517 T HA 0.004 4.353 4.350 -0.001 0.000 0.250 517 T C 0.528 175.144 174.700 -0.140 0.000 1.041 517 T CA -0.145 61.816 62.100 -0.231 0.000 1.010 517 T CB -0.402 68.290 68.868 -0.293 0.000 1.003 517 T HN 0.152 nan 8.240 nan 0.000 0.499 518 Y N 4.730 124.936 120.300 -0.156 0.000 2.442 518 Y HA 0.437 4.986 4.550 -0.001 0.000 0.330 518 Y C -2.685 173.170 175.900 -0.074 0.000 1.129 518 Y CA -2.204 55.831 58.100 -0.108 0.000 1.365 518 Y CB 0.933 39.356 38.460 -0.061 0.000 1.233 518 Y HN 0.068 nan 8.280 nan 0.000 0.529 519 P HA 0.248 nan 4.420 nan 0.000 0.289 519 P C -1.054 175.999 177.300 -0.413 0.000 1.293 519 P CA -0.486 62.041 63.100 -0.956 0.000 0.897 519 P CB 1.523 32.550 31.700 -1.121 0.000 1.166 520 K N -1.431 118.751 120.400 -0.363 0.000 3.426 520 K HA -0.127 4.192 4.320 -0.001 0.000 0.315 520 K C 0.891 177.515 176.600 0.041 0.000 1.293 520 K CA 1.335 57.516 56.287 -0.176 0.000 0.955 520 K CB -2.598 29.917 32.500 0.024 0.000 1.238 520 K HN 0.850 nan 8.250 nan 0.000 0.441 521 G N 0.597 109.323 108.800 -0.123 0.000 2.525 521 G HA2 0.423 4.383 3.960 -0.001 0.000 0.276 521 G HA3 0.423 4.383 3.960 -0.001 0.000 0.276 521 G C 0.024 174.871 174.900 -0.088 0.000 1.388 521 G CA 0.416 45.431 45.100 -0.142 0.000 1.050 521 G HN 0.468 nan 8.290 nan 0.000 0.520 522 S N -2.900 112.679 115.700 -0.201 0.000 2.579 522 S HA 0.632 5.102 4.470 -0.001 0.000 0.272 522 S C -1.453 172.918 174.600 -0.382 0.000 1.141 522 S CA -0.752 57.260 58.200 -0.313 0.000 0.843 522 S CB 2.113 64.985 63.200 -0.547 0.000 1.122 522 S HN 0.834 nan 8.310 nan 0.000 0.468 523 V N 1.594 121.230 119.914 -0.463 0.000 2.482 523 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 523 V C -0.464 175.433 176.094 -0.328 0.000 1.026 523 V CA -0.606 61.384 62.300 -0.517 0.000 0.856 523 V CB 1.570 32.767 31.823 -1.043 0.000 1.001 523 V HN 0.973 nan 8.190 nan 0.000 0.424 524 K N 5.457 125.739 120.400 -0.196 0.000 2.253 524 K HA 0.588 4.907 4.320 -0.001 0.000 0.277 524 K C -0.879 175.712 176.600 -0.014 0.000 1.053 524 K CA -0.550 55.691 56.287 -0.077 0.000 0.892 524 K CB 0.769 33.242 32.500 -0.043 0.000 1.102 524 K HN 0.633 nan 8.250 nan 0.000 0.469 525 L N 5.864 127.131 121.223 0.073 0.000 2.278 525 L HA 0.255 4.595 4.340 -0.001 0.000 0.287 525 L C -0.327 176.639 176.870 0.160 0.000 1.072 525 L CA -0.808 54.113 54.840 0.135 0.000 0.819 525 L CB 0.608 42.797 42.059 0.217 0.000 1.176 525 L HN 0.493 nan 8.230 nan 0.000 0.435 526 L N 4.272 125.567 121.223 0.120 0.000 2.287 526 L HA 0.492 4.832 4.340 -0.001 0.000 0.280 526 L C 0.551 177.494 176.870 0.121 0.000 1.055 526 L CA -0.027 54.879 54.840 0.109 0.000 0.863 526 L CB 0.834 42.935 42.059 0.070 0.000 1.245 526 L HN 0.499 nan 8.230 nan 0.000 0.432 527 G N 5.837 114.728 108.800 0.151 0.000 2.354 527 G HA2 0.416 4.376 3.960 -0.001 0.000 0.266 527 G HA3 0.416 4.376 3.960 -0.001 0.000 0.266 527 G C -0.537 174.425 174.900 0.105 0.000 1.242 527 G CA -0.466 44.715 45.100 0.135 0.000 0.923 527 G HN 0.588 nan 8.290 nan 0.000 0.476 528 L N 2.972 124.247 121.223 0.086 0.000 2.283 528 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 528 L C 0.971 177.878 176.870 0.062 0.000 1.033 528 L CA -0.233 54.648 54.840 0.069 0.000 0.848 528 L CB 0.496 42.593 42.059 0.063 0.000 1.226 528 L HN 0.936 nan 8.230 nan 0.000 0.429 534 K N 0.179 120.591 120.400 0.020 0.000 2.217 534 K HA 0.038 4.358 4.320 -0.001 0.000 0.202 534 K C 1.252 177.860 176.600 0.013 0.000 1.051 534 K CA 1.173 57.469 56.287 0.016 0.000 0.952 534 K CB 0.337 32.847 32.500 0.016 0.000 0.736 534 K HN 0.182 nan 8.250 nan 0.000 0.453 535 E N 0.413 120.623 120.200 0.016 0.000 2.489 535 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 535 E C -0.170 176.433 176.600 0.004 0.000 1.057 535 E CA -0.005 56.402 56.400 0.013 0.000 0.866 535 E CB -0.294 29.419 29.700 0.022 0.000 0.916 535 E HN 0.213 nan 8.360 nan 0.000 0.500 536 N N 1.195 119.897 118.700 0.004 0.000 2.686 536 N HA -0.208 4.531 4.740 -0.001 0.000 0.261 536 N C 0.581 176.079 175.510 -0.020 0.000 1.001 536 N CA 0.136 53.183 53.050 -0.006 0.000 0.764 536 N CB -1.297 37.182 38.487 -0.013 0.000 0.898 536 N HN 0.262 nan 8.380 nan 0.000 0.544 537 L N -0.602 120.618 121.223 -0.006 0.000 2.187 537 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 537 L C 2.252 179.075 176.870 -0.078 0.000 1.100 537 L CA 0.891 55.719 54.840 -0.019 0.000 0.765 537 L CB -0.251 41.826 42.059 0.030 0.000 0.904 537 L HN 0.360 nan 8.230 nan 0.000 0.437 538 L N -0.794 120.401 121.223 -0.047 0.000 2.131 538 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 538 L C 2.499 179.264 176.870 -0.174 0.000 1.092 538 L CA 1.647 56.440 54.840 -0.078 0.000 0.759 538 L CB -0.271 41.799 42.059 0.018 0.000 0.903 538 L HN 0.105 nan 8.230 nan 0.000 0.435 539 S N -1.513 114.113 115.700 -0.124 0.000 2.406 539 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 539 S C 1.766 176.264 174.600 -0.171 0.000 1.030 539 S CA 0.677 58.801 58.200 -0.127 0.000 0.958 539 S CB -0.009 63.147 63.200 -0.073 0.000 0.811 539 S HN 0.532 nan 8.310 nan 0.000 0.489 540 Q N 0.478 120.181 119.800 -0.161 0.000 2.259 540 Q HA 0.220 4.560 4.340 -0.001 0.000 0.201 540 Q C 2.111 177.991 176.000 -0.200 0.000 0.938 540 Q CA 0.446 56.162 55.803 -0.145 0.000 0.872 540 Q CB -0.187 28.502 28.738 -0.082 0.000 0.971 540 Q HN 0.418 nan 8.270 nan 0.000 0.494 541 L N 0.926 121.985 121.223 -0.274 0.000 2.046 541 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 541 L C -0.596 175.928 176.870 -0.577 0.000 1.077 541 L CA 1.343 55.993 54.840 -0.317 0.000 0.747 541 L CB -1.604 40.310 42.059 -0.242 0.000 0.896 541 L HN 0.138 nan 8.230 nan 0.000 0.432 542 P HA -0.140 nan 4.420 nan 0.000 0.217 542 P C 1.910 179.030 177.300 -0.301 0.000 1.150 542 P CA 1.339 63.894 63.100 -0.909 0.000 0.832 542 P CB 0.103 31.360 31.700 -0.738 0.000 0.787 543 S N -1.123 114.437 115.700 -0.234 0.000 2.368 543 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 543 S C 1.806 176.360 174.600 -0.077 0.000 1.029 543 S CA 0.908 59.035 58.200 -0.122 0.000 0.988 543 S CB -0.959 62.167 63.200 -0.123 0.000 0.838 543 S HN -0.040 nan 8.310 nan 0.000 0.462 544 I N 0.673 121.202 120.570 -0.067 0.000 2.353 544 I HA -0.084 4.086 4.170 -0.001 0.000 0.248 544 I C 2.709 178.935 176.117 0.183 0.000 1.119 544 I CA 1.043 62.354 61.300 0.019 0.000 1.417 544 I CB -0.485 37.558 38.000 0.072 0.000 1.078 544 I HN 0.314 nan 8.210 nan 0.000 0.421 545 S N 0.689 116.508 115.700 0.197 0.000 2.368 545 S HA -0.259 4.211 4.470 -0.001 0.000 0.225 545 S C 2.014 176.787 174.600 0.290 0.000 1.030 545 S CA 1.956 60.363 58.200 0.345 0.000 0.999 545 S CB -0.188 63.226 63.200 0.357 0.000 0.844 545 S HN 0.464 nan 8.310 nan 0.000 0.459 546 E N 0.690 120.993 120.200 0.172 0.000 2.160 546 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 546 E C 1.940 178.613 176.600 0.122 0.000 0.991 546 E CA 1.653 58.134 56.400 0.134 0.000 0.810 546 E CB -1.065 28.679 29.700 0.073 0.000 0.742 546 E HN 0.502 nan 8.360 nan 0.000 0.466 547 G N -0.550 108.306 108.800 0.093 0.000 2.418 547 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 547 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 547 G C 1.410 176.455 174.900 0.240 0.000 1.158 547 G CA 0.783 45.917 45.100 0.057 0.000 0.771 547 G HN 0.343 nan 8.290 nan 0.000 0.545 548 F N 0.904 121.053 119.950 0.331 0.000 2.095 548 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 548 F C 3.189 179.017 175.800 0.046 0.000 1.104 548 F CA 1.696 59.756 58.000 0.101 0.000 1.232 548 F CB -0.156 38.798 39.000 -0.077 0.000 0.987 548 F HN 0.150 nan 8.300 nan 0.000 0.475 549 Q N 0.118 120.061 119.800 0.238 0.000 2.096 549 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 549 Q C 2.024 178.076 176.000 0.087 0.000 0.982 549 Q CA 1.838 57.715 55.803 0.124 0.000 0.850 549 Q CB -0.393 28.427 28.738 0.137 0.000 0.901 549 Q HN 0.536 nan 8.270 nan 0.000 0.422 550 E N 0.767 121.026 120.200 0.098 0.000 2.160 550 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 550 E C 0.942 177.584 176.600 0.069 0.000 0.991 550 E CA 0.873 57.312 56.400 0.066 0.000 0.810 550 E CB 0.039 29.765 29.700 0.044 0.000 0.742 550 E HN 0.404 nan 8.360 nan 0.000 0.466 551 E N -0.509 119.757 120.200 0.109 0.000 2.419 551 E HA 0.131 4.481 4.350 -0.001 0.000 0.190 551 E C 0.474 177.147 176.600 0.120 0.000 1.040 551 E CA 0.193 56.653 56.400 0.100 0.000 0.900 551 E CB 0.873 30.667 29.700 0.156 0.000 1.054 551 E HN 0.336 nan 8.360 nan 0.000 0.462 552 G N 0.913 109.771 108.800 0.097 0.000 2.132 552 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.228 552 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.228 552 G C 0.056 174.915 174.900 -0.069 0.000 1.000 552 G CA 0.034 45.180 45.100 0.077 0.000 0.693 552 G HN 0.175 nan 8.290 nan 0.000 0.515 553 V N 0.612 120.473 119.914 -0.088 0.000 2.604 553 V HA 0.676 4.796 4.120 -0.001 0.000 0.305 553 V C 0.459 176.404 176.094 -0.249 0.000 1.043 553 V CA -1.122 61.057 62.300 -0.201 0.000 0.888 553 V CB 1.552 33.330 31.823 -0.075 0.000 0.995 553 V HN 0.246 nan 8.190 nan 0.000 0.429 554 F N 2.297 122.159 119.950 -0.147 0.000 2.459 554 F HA 0.503 5.030 4.527 -0.001 0.000 0.346 554 F C 0.925 176.530 175.800 -0.325 0.000 1.128 554 F CA 0.709 58.566 58.000 -0.238 0.000 1.268 554 F CB 1.130 39.863 39.000 -0.445 0.000 1.161 554 F HN 0.505 nan 8.300 nan 0.000 0.583 555 S N 0.725 116.414 115.700 -0.018 0.000 2.547 555 S HA 0.706 5.175 4.470 -0.001 0.000 0.270 555 S C -1.103 173.514 174.600 0.029 0.000 1.150 555 S CA -0.572 57.597 58.200 -0.052 0.000 0.850 555 S CB 1.356 64.608 63.200 0.086 0.000 1.118 555 S HN 0.808 nan 8.310 nan 0.000 0.461 556 S N 2.485 118.206 115.700 0.035 0.000 2.638 556 S HA 0.902 5.372 4.470 -0.001 0.000 0.274 556 S C -1.608 173.106 174.600 0.189 0.000 1.157 556 S CA -0.903 57.345 58.200 0.080 0.000 0.826 556 S CB 1.578 64.764 63.200 -0.023 0.000 1.139 556 S HN 1.151 nan 8.310 nan 0.000 0.474 557 W N -0.169 121.148 121.300 0.028 0.000 3.167 557 W HA 0.756 5.415 4.660 -0.001 0.000 0.324 557 W C -1.611 174.927 176.519 0.032 0.000 1.230 557 W CA -0.641 56.725 57.345 0.035 0.000 1.184 557 W CB 0.855 30.349 29.460 0.057 0.000 1.414 557 W HN 0.919 nan 8.180 nan 0.000 0.551 558 T N 1.553 116.216 114.554 0.181 0.000 2.843 558 T HA 0.686 5.036 4.350 -0.001 0.000 0.302 558 T C -1.571 173.281 174.700 0.255 0.000 1.232 558 T CA -0.606 61.508 62.100 0.024 0.000 1.009 558 T CB 1.723 70.553 68.868 -0.064 0.000 1.254 558 T HN 0.411 nan 8.240 nan 0.000 0.504 559 I N 5.227 125.919 120.570 0.204 0.000 2.436 559 I HA 0.474 4.644 4.170 -0.001 0.000 0.289 559 I C 0.705 176.886 176.117 0.106 0.000 1.010 559 I CA -1.017 60.400 61.300 0.195 0.000 1.098 559 I CB 1.421 39.567 38.000 0.243 0.000 1.266 559 I HN 0.960 nan 8.210 nan 0.000 0.434 567 E N 1.294 121.508 120.200 0.023 0.000 2.153 567 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 567 E C 1.263 177.871 176.600 0.014 0.000 0.988 567 E CA 1.685 58.098 56.400 0.021 0.000 0.811 567 E CB 0.030 29.743 29.700 0.022 0.000 0.746 567 E HN 0.204 nan 8.360 nan 0.000 0.466 568 N N 0.182 118.891 118.700 0.015 0.000 2.244 568 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 568 N C 1.571 177.080 175.510 -0.002 0.000 1.016 568 N CA 0.642 53.698 53.050 0.010 0.000 0.866 568 N CB -0.132 38.368 38.487 0.022 0.000 0.980 568 N HN 0.158 nan 8.380 nan 0.000 0.430 569 L N 0.077 121.301 121.223 0.001 0.000 2.093 569 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 569 L C 2.170 179.002 176.870 -0.063 0.000 1.085 569 L CA 0.725 55.557 54.840 -0.013 0.000 0.755 569 L CB -0.515 41.550 42.059 0.010 0.000 0.904 569 L HN -0.051 nan 8.230 nan 0.000 0.435 570 V N -1.273 118.609 119.914 -0.052 0.000 2.295 570 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 570 V C 2.386 178.375 176.094 -0.176 0.000 1.049 570 V CA 1.580 63.819 62.300 -0.103 0.000 1.024 570 V CB -0.341 31.490 31.823 0.013 0.000 0.648 570 V HN 0.222 nan 8.190 nan 0.000 0.447 571 V N 0.866 120.730 119.914 -0.083 0.000 2.343 571 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 571 V C 2.647 178.679 176.094 -0.102 0.000 1.051 571 V CA 2.174 64.431 62.300 -0.072 0.000 1.036 571 V CB -1.512 30.295 31.823 -0.026 0.000 0.654 571 V HN 0.617 nan 8.190 nan 0.000 0.451 572 G N -0.291 108.455 108.800 -0.089 0.000 2.491 572 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 572 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 572 G C 1.592 176.414 174.900 -0.130 0.000 1.180 572 G CA 1.421 46.475 45.100 -0.077 0.000 0.774 572 G HN 0.465 nan 8.290 nan 0.000 0.562 573 M N -0.158 119.302 119.600 -0.234 0.000 2.200 573 M HA 0.055 4.535 4.480 -0.001 0.000 0.265 573 M C 2.385 178.420 176.300 -0.441 0.000 1.066 573 M CA 1.417 56.512 55.300 -0.342 0.000 1.127 573 M CB -0.213 32.091 32.600 -0.493 0.000 1.379 573 M HN 0.220 nan 8.290 nan 0.000 0.420 574 E N 1.263 121.142 120.200 -0.536 0.000 2.118 574 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 574 E C 1.867 178.426 176.600 -0.068 0.000 0.992 574 E CA 1.886 58.132 56.400 -0.258 0.000 0.804 574 E CB -0.152 29.491 29.700 -0.096 0.000 0.741 574 E HN 0.417 nan 8.360 nan 0.000 0.458 575 A N 0.415 123.188 122.820 -0.079 0.000 2.067 575 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 575 A C 2.094 179.669 177.584 -0.016 0.000 1.158 575 A CA 0.867 52.885 52.037 -0.032 0.000 0.661 575 A CB -0.455 18.525 19.000 -0.035 0.000 0.801 575 A HN 0.336 nan 8.150 nan 0.000 0.452 576 L N -0.322 120.884 121.223 -0.028 0.000 2.201 576 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 576 L C 2.454 179.337 176.870 0.022 0.000 1.105 576 L CA 1.873 56.713 54.840 0.001 0.000 0.775 576 L CB -1.718 40.338 42.059 -0.006 0.000 0.913 576 L HN 0.416 nan 8.230 nan 0.000 0.440 577 T N 0.401 114.977 114.554 0.036 0.000 2.314 577 T HA -0.305 4.044 4.350 -0.001 0.000 0.215 577 T C 1.329 176.044 174.700 0.026 0.000 1.534 577 T CA 2.116 64.248 62.100 0.053 0.000 1.080 577 T CB -0.732 68.173 68.868 0.062 0.000 0.833 577 T HN 0.553 nan 8.240 nan 0.000 0.429 578 G N 1.433 110.243 108.800 0.016 0.000 3.523 578 G HA2 0.384 4.343 3.960 -0.001 0.000 0.270 578 G HA3 0.384 4.343 3.960 -0.001 0.000 0.270 578 G C 0.374 175.273 174.900 -0.001 0.000 1.134 578 G CA 0.274 45.375 45.100 0.001 0.000 0.825 578 G HN 0.734 nan 8.290 nan 0.000 0.534 579 S N -0.831 114.875 115.700 0.010 0.000 2.593 579 S HA 0.296 4.766 4.470 -0.001 0.000 0.269 579 S C 1.046 175.649 174.600 0.007 0.000 1.334 579 S CA -0.587 57.634 58.200 0.036 0.000 1.015 579 S CB 1.067 64.307 63.200 0.067 0.000 0.912 579 S HN 0.174 nan 8.310 nan 0.000 0.541 580 F N 1.313 121.185 119.950 -0.129 0.000 2.102 580 F HA 0.168 4.695 4.527 -0.001 0.000 0.298 580 F C 0.591 176.186 175.800 -0.341 0.000 1.105 580 F CA 0.520 58.342 58.000 -0.297 0.000 1.239 580 F CB -0.278 38.419 39.000 -0.505 0.000 0.991 580 F HN 0.560 nan 8.300 nan 0.000 0.474 581 F N 2.698 122.663 119.950 0.025 0.000 2.502 581 F HA 0.161 4.688 4.527 -0.001 0.000 0.361 581 F C 1.137 176.842 175.800 -0.158 0.000 1.157 581 F CA -0.296 57.663 58.000 -0.067 0.000 1.096 581 F CB -0.208 38.808 39.000 0.026 0.000 1.141 581 F HN -0.125 nan 8.300 nan 0.000 0.579 582 R N 3.404 123.799 120.500 -0.175 0.000 3.602 582 R HA -0.104 4.236 4.340 -0.001 0.000 0.207 582 R C -2.035 174.236 176.300 -0.050 0.000 0.783 582 R CA -0.485 55.515 56.100 -0.168 0.000 1.194 582 R CB -1.163 29.018 30.300 -0.198 0.000 0.808 582 R HN 0.290 nan 8.270 nan 0.000 0.439 583 P HA -0.106 nan 4.420 nan 0.000 0.262 583 P C -0.916 176.405 177.300 0.034 0.000 1.151 583 P CA 1.069 64.183 63.100 0.022 0.000 0.757 583 P CB 0.445 32.180 31.700 0.058 0.000 0.754 584 S N 2.279 118.009 115.700 0.050 0.000 2.593 584 S HA 0.644 5.114 4.470 -0.001 0.000 0.297 584 S C 0.104 174.750 174.600 0.077 0.000 1.112 584 S CA -0.548 57.682 58.200 0.050 0.000 1.043 584 S CB 0.697 63.923 63.200 0.044 0.000 1.054 584 S HN 0.236 nan 8.310 nan 0.000 0.516 585 I N 2.295 122.912 120.570 0.078 0.000 2.466 585 I HA 0.327 4.497 4.170 -0.001 0.000 0.289 585 I C -1.103 175.084 176.117 0.117 0.000 1.026 585 I CA -0.815 60.553 61.300 0.114 0.000 1.078 585 I CB 1.752 39.842 38.000 0.149 0.000 1.249 585 I HN 0.355 nan 8.210 nan 0.000 0.429 586 L N 6.871 128.166 121.223 0.121 0.000 2.313 586 L HA 0.365 4.704 4.340 -0.001 0.000 0.282 586 L C -1.085 175.892 176.870 0.179 0.000 1.092 586 L CA 0.342 55.260 54.840 0.129 0.000 0.831 586 L CB 0.368 42.485 42.059 0.096 0.000 1.159 586 L HN 0.423 nan 8.230 nan 0.000 0.442 587 F N 6.446 126.435 119.950 0.066 0.000 2.361 587 F HA 0.584 5.110 4.527 -0.001 0.000 0.364 587 F C -1.022 174.857 175.800 0.132 0.000 1.120 587 F CA -0.520 57.539 58.000 0.098 0.000 1.102 587 F CB 0.624 39.660 39.000 0.061 0.000 1.183 587 F HN 0.342 nan 8.300 nan 0.000 0.476 588 L N 6.202 127.321 121.223 -0.173 0.000 2.362 588 L HA 0.557 4.896 4.340 -0.001 0.000 0.271 588 L C -0.345 176.477 176.870 -0.079 0.000 1.002 588 L CA -1.100 53.727 54.840 -0.023 0.000 0.818 588 L CB 2.097 44.160 42.059 0.007 0.000 1.298 588 L HN 0.520 nan 8.230 nan 0.000 0.420 589 R N 1.965 122.521 120.500 0.094 0.000 2.349 589 R HA 0.452 4.792 4.340 -0.001 0.000 0.299 589 R C -1.113 175.215 176.300 0.046 0.000 1.027 589 R CA -0.790 55.383 56.100 0.121 0.000 0.958 589 R CB 1.277 31.698 30.300 0.201 0.000 1.047 589 R HN 0.441 nan 8.270 nan 0.000 0.468 590 L N 7.429 128.657 121.223 0.009 0.000 2.268 590 L HA 0.429 4.768 4.340 -0.001 0.000 0.289 590 L C -2.316 174.533 176.870 -0.035 0.000 1.064 590 L CA -2.015 52.812 54.840 -0.021 0.000 0.824 590 L CB 0.959 42.998 42.059 -0.033 0.000 1.202 590 L HN 0.592 nan 8.230 nan 0.000 0.433 591 P HA 0.194 nan 4.420 nan 0.000 0.274 591 P C 0.172 177.449 177.300 -0.039 0.000 1.246 591 P CA -0.320 62.767 63.100 -0.022 0.000 0.795 591 P CB 0.689 32.386 31.700 -0.006 0.000 1.006 592 E N 0.264 120.439 120.200 -0.041 0.000 2.072 592 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 592 E C 0.689 177.267 176.600 -0.036 0.000 0.985 592 E CA 0.731 57.103 56.400 -0.047 0.000 0.801 592 E CB -0.227 29.443 29.700 -0.050 0.000 0.750 592 E HN 0.549 nan 8.360 nan 0.000 0.452 593 N N 1.172 119.857 118.700 -0.026 0.000 2.520 593 N HA 0.002 4.742 4.740 -0.001 0.000 0.273 593 N C 0.143 175.640 175.510 -0.022 0.000 1.155 593 N CA 0.112 53.149 53.050 -0.021 0.000 0.967 593 N CB 0.913 39.392 38.487 -0.013 0.000 1.092 593 N HN -0.044 nan 8.380 nan 0.000 0.457 594 R N 0.862 121.348 120.500 -0.024 0.000 2.310 594 R HA 0.041 4.381 4.340 -0.001 0.000 0.202 594 R C 0.035 176.323 176.300 -0.020 0.000 0.933 594 R CA -0.008 56.076 56.100 -0.027 0.000 1.054 594 R CB 0.095 30.376 30.300 -0.031 0.000 0.985 594 R HN 0.567 nan 8.270 nan 0.000 0.489 595 D N 1.057 121.449 120.400 -0.014 0.000 2.311 595 D HA -0.150 4.490 4.640 -0.001 0.000 0.212 595 D C 1.171 177.467 176.300 -0.006 0.000 0.972 595 D CA 1.224 55.219 54.000 -0.009 0.000 0.887 595 D CB 0.101 40.899 40.800 -0.004 0.000 0.915 595 D HN 0.210 nan 8.370 nan 0.000 0.497 596 R N -0.267 120.229 120.500 -0.007 0.000 2.476 596 R HA 0.080 4.420 4.340 -0.001 0.000 0.276 596 R C 0.670 176.965 176.300 -0.008 0.000 0.941 596 R CA -0.150 55.948 56.100 -0.003 0.000 1.088 596 R CB 0.641 30.943 30.300 0.005 0.000 1.216 596 R HN -0.040 nan 8.270 nan 0.000 0.533 597 D N 1.400 121.789 120.400 -0.018 0.000 2.158 597 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 597 D C 1.673 177.961 176.300 -0.021 0.000 0.995 597 D CA 1.366 55.350 54.000 -0.027 0.000 0.846 597 D CB 0.212 40.989 40.800 -0.038 0.000 0.941 597 D HN 0.089 nan 8.370 nan 0.000 0.456 598 E N 0.864 121.055 120.200 -0.015 0.000 2.047 598 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 598 E C 1.838 178.436 176.600 -0.003 0.000 0.987 598 E CA 1.101 57.495 56.400 -0.010 0.000 0.799 598 E CB -0.088 29.607 29.700 -0.008 0.000 0.752 598 E HN 0.346 nan 8.360 nan 0.000 0.449 599 E N -0.030 120.172 120.200 0.002 0.000 2.058 599 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 599 E C 2.298 178.905 176.600 0.012 0.000 0.997 599 E CA 1.241 57.647 56.400 0.010 0.000 0.801 599 E CB -0.232 29.476 29.700 0.014 0.000 0.746 599 E HN 0.327 nan 8.360 nan 0.000 0.450 600 I N 0.663 121.237 120.570 0.006 0.000 2.163 600 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 600 I C 2.758 178.876 176.117 0.002 0.000 1.085 600 I CA 1.213 62.516 61.300 0.005 0.000 1.347 600 I CB -0.275 37.721 38.000 -0.006 0.000 1.044 600 I HN 0.062 nan 8.210 nan 0.000 0.408 601 R N 0.468 120.963 120.500 -0.008 0.000 2.091 601 R HA -0.244 4.096 4.340 -0.001 0.000 0.238 601 R C 2.268 178.571 176.300 0.006 0.000 1.136 601 R CA 1.787 57.882 56.100 -0.009 0.000 0.959 601 R CB -0.110 30.179 30.300 -0.019 0.000 0.856 601 R HN 0.208 nan 8.270 nan 0.000 0.437 602 E N 0.570 120.777 120.200 0.011 0.000 2.072 602 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 602 E C 1.738 178.360 176.600 0.036 0.000 0.985 602 E CA 1.107 57.520 56.400 0.021 0.000 0.801 602 E CB -0.116 29.596 29.700 0.021 0.000 0.750 602 E HN 0.197 nan 8.360 nan 0.000 0.452 603 I N 0.769 121.361 120.570 0.036 0.000 2.163 603 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 603 I C 2.395 178.545 176.117 0.055 0.000 1.085 603 I CA 1.197 62.526 61.300 0.047 0.000 1.347 603 I CB -0.947 37.078 38.000 0.040 0.000 1.044 603 I HN 0.223 nan 8.210 nan 0.000 0.408 604 I N 0.081 120.676 120.570 0.041 0.000 2.208 604 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 604 I C 2.819 178.964 176.117 0.048 0.000 1.097 604 I CA 1.258 62.584 61.300 0.043 0.000 1.363 604 I CB -0.417 37.597 38.000 0.024 0.000 1.051 604 I HN 0.200 nan 8.210 nan 0.000 0.413 605 R N 0.921 121.445 120.500 0.039 0.000 2.081 605 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 605 R C 2.300 178.632 176.300 0.053 0.000 1.131 605 R CA 1.221 57.343 56.100 0.035 0.000 0.960 605 R CB 0.046 30.360 30.300 0.024 0.000 0.856 605 R HN 0.198 nan 8.270 nan 0.000 0.436 606 K N -0.095 120.352 120.400 0.078 0.000 2.148 606 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 606 K C 1.933 178.652 176.600 0.197 0.000 1.050 606 K CA 1.103 57.468 56.287 0.130 0.000 0.942 606 K CB -0.161 32.438 32.500 0.165 0.000 0.724 606 K HN 0.195 nan 8.250 nan 0.000 0.446 607 A N 1.435 124.351 122.820 0.160 0.000 1.940 607 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 607 A C 2.318 180.001 177.584 0.165 0.000 1.176 607 A CA 1.953 54.097 52.037 0.179 0.000 0.631 607 A CB -0.475 18.594 19.000 0.116 0.000 0.814 607 A HN 0.248 nan 8.150 nan 0.000 0.446 608 S N -0.026 115.734 115.700 0.101 0.000 2.399 608 S HA -0.169 4.301 4.470 -0.001 0.000 0.231 608 S C 1.906 176.523 174.600 0.028 0.000 1.022 608 S CA 1.730 59.967 58.200 0.061 0.000 0.983 608 S CB -0.463 62.758 63.200 0.036 0.000 0.803 608 S HN 0.623 nan 8.310 nan 0.000 0.480 609 M N -0.100 119.494 119.600 -0.010 0.000 2.202 609 M HA -0.097 4.383 4.480 -0.001 0.000 0.262 609 M C 0.736 176.877 176.300 -0.265 0.000 1.063 609 M CA 1.464 56.661 55.300 -0.171 0.000 1.097 609 M CB -0.542 31.884 32.600 -0.289 0.000 1.382 609 M HN 0.284 nan 8.290 nan 0.000 0.413 610 Y N 0.180 120.490 120.300 0.017 0.000 2.596 610 Y HA 0.273 4.822 4.550 -0.001 0.000 0.316 610 Y C 0.120 176.031 175.900 0.019 0.000 1.156 610 Y CA -0.337 57.773 58.100 0.017 0.000 1.300 610 Y CB -0.473 37.999 38.460 0.020 0.000 1.130 610 Y HN 0.141 nan 8.280 nan 0.000 0.518 611 R N -0.481 120.076 120.500 0.095 0.000 3.416 611 R HA -0.223 4.117 4.340 -0.001 0.000 0.263 611 R C -0.731 175.627 176.300 0.095 0.000 1.053 611 R CA 0.608 56.752 56.100 0.074 0.000 0.705 611 R CB -2.028 28.306 30.300 0.056 0.000 1.124 611 R HN 0.401 nan 8.270 nan 0.000 0.444 612 M N -0.305 119.364 119.600 0.116 0.000 2.364 612 M HA 0.378 4.858 4.480 -0.001 0.000 0.334 612 M C 1.054 177.415 176.300 0.101 0.000 1.107 612 M CA -0.377 54.990 55.300 0.111 0.000 0.988 612 M CB 2.016 34.689 32.600 0.122 0.000 1.673 612 M HN 0.234 nan 8.290 nan 0.000 0.441 613 G N 1.517 110.380 108.800 0.106 0.000 2.572 613 G HA2 0.544 4.503 3.960 -0.001 0.000 0.261 613 G HA3 0.544 4.503 3.960 -0.001 0.000 0.261 613 G C -0.975 173.992 174.900 0.111 0.000 1.197 613 G CA -0.409 44.756 45.100 0.108 0.000 0.870 613 G HN 0.529 nan 8.290 nan 0.000 0.548 614 V N 0.827 120.805 119.914 0.107 0.000 2.638 614 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 614 V C -0.243 175.916 176.094 0.108 0.000 1.052 614 V CA -0.556 61.804 62.300 0.101 0.000 0.885 614 V CB 1.731 33.603 31.823 0.083 0.000 0.999 614 V HN 0.572 nan 8.190 nan 0.000 0.424 615 L N 5.220 126.494 121.223 0.085 0.000 2.305 615 L HA 0.591 4.931 4.340 -0.001 0.000 0.284 615 L C -0.902 175.922 176.870 -0.076 0.000 1.013 615 L CA -0.600 54.271 54.840 0.050 0.000 0.819 615 L CB 1.726 43.835 42.059 0.083 0.000 1.227 615 L HN 0.473 nan 8.230 nan 0.000 0.417 616 L N 4.445 125.713 121.223 0.075 0.000 2.298 616 L HA 0.512 4.852 4.340 -0.001 0.000 0.284 616 L C -1.075 175.959 176.870 0.274 0.000 1.013 616 L CA -0.082 54.812 54.840 0.090 0.000 0.824 616 L CB 1.123 43.257 42.059 0.125 0.000 1.221 616 L HN 0.314 nan 8.230 nan 0.000 0.418 617 F N 4.251 124.162 119.950 -0.065 0.000 2.404 617 F HA 0.559 5.086 4.527 -0.001 0.000 0.354 617 F C 0.010 175.903 175.800 0.155 0.000 1.122 617 F CA -0.568 57.483 58.000 0.084 0.000 1.080 617 F CB 1.571 40.611 39.000 0.067 0.000 1.131 617 F HN 0.489 nan 8.300 nan 0.000 0.471 618 S N 7.010 122.674 115.700 -0.059 0.000 2.516 618 S HA 0.280 4.750 4.470 -0.001 0.000 0.268 618 S C -0.508 173.838 174.600 -0.424 0.000 1.251 618 S CA -0.743 57.353 58.200 -0.173 0.000 1.153 618 S CB -0.229 63.067 63.200 0.160 0.000 1.009 618 S HN 0.734 nan 8.310 nan 0.000 0.479 619 K N 3.516 123.437 120.400 -0.800 0.000 2.297 619 K HA 0.126 4.445 4.320 -0.001 0.000 0.286 619 K C 0.017 176.505 176.600 -0.186 0.000 1.053 619 K CA -0.506 55.412 56.287 -0.615 0.000 0.940 619 K CB 0.362 32.480 32.500 -0.638 0.000 1.019 619 K HN 0.656 nan 8.250 nan 0.000 0.475 620 H N 5.860 124.871 119.070 -0.099 0.000 2.929 620 H HA 0.044 4.600 4.556 -0.000 0.000 0.317 620 H C -1.905 173.409 175.328 -0.023 0.000 1.031 620 H CA -1.453 54.576 56.048 -0.031 0.000 1.466 620 H CB 1.438 31.214 29.762 0.022 0.000 1.482 620 H HN 0.556 nan 8.280 nan 0.000 0.561 621 P HA -0.059 nan 4.420 nan 0.000 0.226 621 P C 0.607 177.932 177.300 0.042 0.000 1.153 621 P CA 1.005 64.041 63.100 -0.106 0.000 0.777 621 P CB 0.568 32.161 31.700 -0.178 0.000 0.794 622 Q N -1.234 118.711 119.800 0.243 0.000 2.499 622 Q HA 0.277 4.617 4.340 -0.001 0.000 0.213 622 Q C 2.161 178.291 176.000 0.217 0.000 0.929 622 Q CA 1.073 57.020 55.803 0.241 0.000 0.904 622 Q CB -1.014 27.882 28.738 0.262 0.000 1.052 622 Q HN 0.051 nan 8.270 nan 0.000 0.589 623 A N 0.408 123.400 122.820 0.287 0.000 2.067 623 A HA 0.369 4.689 4.320 -0.001 0.000 0.217 623 A C 1.408 179.047 177.584 0.093 0.000 1.156 623 A CA 1.096 53.180 52.037 0.079 0.000 0.683 623 A CB -1.032 17.908 19.000 -0.101 0.000 0.808 623 A HN 0.380 nan 8.150 nan 0.000 0.455 624 G N -0.304 108.580 108.800 0.141 0.000 2.652 624 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.318 624 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.318 624 G C 0.631 175.577 174.900 0.078 0.000 1.295 624 G CA 0.619 45.779 45.100 0.099 0.000 0.999 624 G HN 0.703 nan 8.290 nan 0.000 0.548 625 L N 2.621 123.858 121.223 0.024 0.000 2.628 625 L HA 0.430 4.770 4.340 -0.001 0.000 0.229 625 L C 2.136 178.942 176.870 -0.107 0.000 1.137 625 L CA 0.628 55.441 54.840 -0.044 0.000 0.909 625 L CB -0.776 41.199 42.059 -0.140 0.000 1.137 625 L HN 1.605 nan 8.230 nan 0.000 0.470 626 G N 1.307 110.082 108.800 -0.042 0.000 2.611 626 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.301 626 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.301 626 G C 0.761 175.612 174.900 -0.080 0.000 1.233 626 G CA 0.516 45.605 45.100 -0.017 0.000 0.993 626 G HN 0.393 nan 8.290 nan 0.000 0.553 627 R N 1.096 121.564 120.500 -0.053 0.000 2.310 627 R HA 0.196 4.536 4.340 -0.001 0.000 0.202 627 R C 0.897 177.073 176.300 -0.207 0.000 0.933 627 R CA 0.732 56.777 56.100 -0.092 0.000 1.054 627 R CB -0.048 30.241 30.300 -0.018 0.000 0.985 627 R HN 0.660 nan 8.270 nan 0.000 0.489 628 Q N 1.007 120.598 119.800 -0.348 0.000 2.434 628 Q HA -0.203 4.137 4.340 -0.001 0.000 0.299 628 Q C -0.037 175.852 176.000 -0.186 0.000 1.286 628 Q CA 0.893 56.279 55.803 -0.696 0.000 0.872 628 Q CB -1.222 26.657 28.738 -1.431 0.000 1.193 628 Q HN 0.537 nan 8.270 nan 0.000 0.466 629 N N -0.469 118.228 118.700 -0.005 0.000 2.166 629 N HA 0.150 4.890 4.740 -0.001 0.000 0.213 629 N C -0.173 175.404 175.510 0.113 0.000 1.222 629 N CA 0.106 53.201 53.050 0.075 0.000 0.900 629 N CB 0.719 39.230 38.487 0.041 0.000 1.055 629 N HN 0.266 nan 8.380 nan 0.000 0.515 630 L N 1.231 122.523 121.223 0.114 0.000 2.438 630 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 630 L C -1.082 175.805 176.870 0.028 0.000 0.972 630 L CA -0.641 54.233 54.840 0.057 0.000 0.831 630 L CB 2.515 44.597 42.059 0.038 0.000 1.273 630 L HN -0.127 nan 8.230 nan 0.000 0.405 631 I N 2.740 123.312 120.570 0.003 0.000 2.465 631 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 631 I C -0.759 175.286 176.117 -0.121 0.000 1.014 631 I CA -0.617 60.660 61.300 -0.039 0.000 1.093 631 I CB 2.049 40.045 38.000 -0.007 0.000 1.267 631 I HN 0.513 nan 8.210 nan 0.000 0.431 632 N N 6.485 125.063 118.700 -0.203 0.000 2.408 632 N HA 0.443 5.183 4.740 -0.001 0.000 0.280 632 N C -1.104 174.281 175.510 -0.207 0.000 1.002 632 N CA -0.428 52.471 53.050 -0.251 0.000 0.907 632 N CB 2.553 40.840 38.487 -0.334 0.000 1.161 632 N HN 0.483 nan 8.380 nan 0.000 0.488 633 L N 2.893 124.021 121.223 -0.158 0.000 2.265 633 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 633 L C -0.944 175.795 176.870 -0.219 0.000 1.033 633 L CA -0.748 54.026 54.840 -0.110 0.000 0.814 633 L CB 0.515 42.573 42.059 -0.002 0.000 1.203 633 L HN 0.500 nan 8.230 nan 0.000 0.423 634 W N 6.385 127.572 121.300 -0.188 0.000 2.358 634 W HA 0.419 5.079 4.660 -0.000 0.000 0.307 634 W C -0.054 176.492 176.519 0.044 0.000 1.203 634 W CA -0.183 57.119 57.345 -0.071 0.000 1.279 634 W CB 0.762 30.086 29.460 -0.226 0.000 1.264 634 W HN 0.280 nan 8.180 nan 0.000 0.474 635 I N 4.594 125.322 120.570 0.263 0.000 2.339 635 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 635 I C 0.423 176.671 176.117 0.219 0.000 0.994 635 I CA -1.079 60.336 61.300 0.192 0.000 1.191 635 I CB 0.886 38.970 38.000 0.140 0.000 1.343 635 I HN 0.228 nan 8.210 nan 0.000 0.458 636 E N 4.373 124.668 120.200 0.158 0.000 2.415 636 E HA -0.011 4.339 4.350 -0.001 0.000 0.262 636 E C -0.170 176.296 176.600 -0.224 0.000 1.038 636 E CA -0.144 56.313 56.400 0.097 0.000 0.921 636 E CB 0.399 30.164 29.700 0.107 0.000 0.950 636 E HN 0.362 nan 8.360 nan 0.000 0.438 637 N N 2.459 120.876 118.700 -0.473 0.000 2.365 637 N HA -0.104 4.636 4.740 -0.001 0.000 0.265 637 N C -0.310 174.836 175.510 -0.607 0.000 1.288 637 N CA 0.616 53.360 53.050 -0.509 0.000 0.869 637 N CB 0.312 38.575 38.487 -0.374 0.000 1.071 637 N HN 0.254 nan 8.380 nan 0.000 0.480 643 D N 0.946 121.458 120.400 0.187 0.000 2.313 643 D HA 0.435 5.075 4.640 -0.001 0.000 0.247 643 D C -0.204 176.257 176.300 0.270 0.000 1.094 643 D CA -0.294 53.841 54.000 0.223 0.000 0.925 643 D CB 1.329 42.201 40.800 0.119 0.000 1.188 643 D HN -0.182 nan 8.370 nan 0.000 0.430 644 I N 1.425 122.157 120.570 0.269 0.000 2.291 644 I HA 0.178 4.348 4.170 -0.001 0.000 0.292 644 I C -0.050 176.138 176.117 0.117 0.000 1.064 644 I CA 0.003 61.449 61.300 0.243 0.000 1.269 644 I CB 0.499 38.565 38.000 0.110 0.000 1.418 644 I HN 0.208 nan 8.210 nan 0.000 0.485 645 S N 6.011 121.771 115.700 0.100 0.000 2.565 645 S HA 0.385 4.854 4.470 -0.001 0.000 0.290 645 S C 1.344 175.965 174.600 0.034 0.000 1.150 645 S CA -0.735 57.492 58.200 0.045 0.000 1.058 645 S CB 1.562 64.775 63.200 0.023 0.000 1.032 645 S HN 0.480 nan 8.310 nan 0.000 0.510 646 M N 1.072 120.679 119.600 0.011 0.000 2.192 646 M HA -0.073 4.406 4.480 -0.001 0.000 0.259 646 M C 0.564 176.861 176.300 -0.004 0.000 1.071 646 M CA 1.397 56.694 55.300 -0.004 0.000 1.082 646 M CB -0.974 31.619 32.600 -0.011 0.000 1.373 646 M HN 0.557 nan 8.290 nan 0.000 0.408 647 E N 1.927 122.126 120.200 -0.001 0.000 1.800 647 E HA 0.025 4.375 4.350 -0.001 0.000 0.262 647 E C 1.119 177.719 176.600 -0.001 0.000 1.219 647 E CA 0.101 56.496 56.400 -0.008 0.000 1.051 647 E CB -0.259 29.433 29.700 -0.014 0.000 1.074 647 E HN 0.508 nan 8.360 nan 0.000 0.433 648 L N 1.002 122.227 121.223 0.003 0.000 2.478 648 L HA -0.026 4.314 4.340 -0.001 0.000 0.223 648 L C 1.393 178.254 176.870 -0.015 0.000 1.140 648 L CA 0.618 55.471 54.840 0.021 0.000 0.842 648 L CB -0.443 41.629 42.059 0.022 0.000 0.953 648 L HN 0.652 nan 8.230 nan 0.000 0.452 649 G N 0.742 109.527 108.800 -0.025 0.000 2.553 649 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.242 649 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.242 649 G C 0.046 174.934 174.900 -0.019 0.000 1.277 649 G CA 0.106 45.187 45.100 -0.032 0.000 0.910 649 G HN 0.319 nan 8.290 nan 0.000 0.576 650 N N 1.513 120.206 118.700 -0.012 0.000 3.103 650 N HA 0.400 5.139 4.740 -0.001 0.000 0.305 650 N C 1.084 176.605 175.510 0.020 0.000 1.232 650 N CA 0.926 53.981 53.050 0.010 0.000 1.190 650 N CB -0.841 37.660 38.487 0.023 0.000 1.461 650 N HN 0.805 nan 8.380 nan 0.000 0.538 651 M N -2.674 116.927 119.600 0.002 0.000 2.439 651 M HA 0.358 4.837 4.480 -0.001 0.000 0.435 651 M C -0.302 175.970 176.300 -0.046 0.000 1.072 651 M CA -0.238 55.060 55.300 -0.003 0.000 0.953 651 M CB 0.382 32.983 32.600 0.002 0.000 1.896 651 M HN -0.219 nan 8.290 nan 0.000 0.632 652 D N 2.058 122.424 120.400 -0.057 0.000 2.097 652 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 652 D C 2.016 178.213 176.300 -0.172 0.000 0.989 652 D CA 1.462 55.395 54.000 -0.112 0.000 0.827 652 D CB 0.171 40.913 40.800 -0.097 0.000 0.966 652 D HN 0.373 nan 8.370 nan 0.000 0.456 653 L N 0.458 121.614 121.223 -0.111 0.000 2.056 653 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 653 L C 2.246 179.046 176.870 -0.116 0.000 1.078 653 L CA 1.127 55.896 54.840 -0.119 0.000 0.749 653 L CB -0.339 41.727 42.059 0.013 0.000 0.901 653 L HN 0.063 nan 8.230 nan 0.000 0.433 654 A N -0.060 122.729 122.820 -0.051 0.000 1.892 654 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 654 A C 2.128 179.661 177.584 -0.085 0.000 1.188 654 A CA 2.038 54.056 52.037 -0.030 0.000 0.631 654 A CB -0.863 18.144 19.000 0.012 0.000 0.822 654 A HN 0.432 nan 8.150 nan 0.000 0.447 655 L N -0.373 120.772 121.223 -0.130 0.000 2.046 655 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 655 L C 2.308 179.079 176.870 -0.165 0.000 1.077 655 L CA 1.691 56.445 54.840 -0.143 0.000 0.747 655 L CB -0.549 41.406 42.059 -0.173 0.000 0.896 655 L HN 0.406 nan 8.230 nan 0.000 0.432 656 L N -1.127 119.889 121.223 -0.345 0.000 2.046 656 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 656 L C 2.461 179.113 176.870 -0.363 0.000 1.077 656 L CA 0.815 55.297 54.840 -0.597 0.000 0.747 656 L CB -0.555 40.645 42.059 -1.432 0.000 0.896 656 L HN 0.260 nan 8.230 nan 0.000 0.432 657 I N 0.036 120.467 120.570 -0.232 0.000 2.252 657 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 657 I C 2.818 178.907 176.117 -0.046 0.000 1.102 657 I CA 1.484 62.764 61.300 -0.033 0.000 1.385 657 I CB -1.324 36.682 38.000 0.010 0.000 1.064 657 I HN 0.199 nan 8.210 nan 0.000 0.414 658 A N 0.281 123.078 122.820 -0.038 0.000 1.883 658 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 658 A C 2.375 179.960 177.584 0.002 0.000 1.186 658 A CA 1.748 53.775 52.037 -0.017 0.000 0.624 658 A CB -1.195 17.834 19.000 0.048 0.000 0.822 658 A HN 0.475 nan 8.150 nan 0.000 0.444 659 Y N 0.616 120.880 120.300 -0.058 0.000 2.200 659 Y HA -0.185 4.365 4.550 -0.001 0.000 0.290 659 Y C 2.361 178.247 175.900 -0.023 0.000 1.137 659 Y CA 2.417 60.498 58.100 -0.032 0.000 1.163 659 Y CB -0.174 38.264 38.460 -0.036 0.000 0.988 659 Y HN 0.273 nan 8.280 nan 0.000 0.518 660 K N 0.688 121.147 120.400 0.097 0.000 2.026 660 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 660 K C 1.874 178.375 176.600 -0.164 0.000 1.048 660 K CA 2.128 58.449 56.287 0.057 0.000 0.929 660 K CB -0.777 31.884 32.500 0.270 0.000 0.713 660 K HN 0.489 nan 8.250 nan 0.000 0.439 661 L N 0.520 121.575 121.223 -0.280 0.000 2.109 661 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 661 L C 2.612 179.217 176.870 -0.442 0.000 1.086 661 L CA 1.281 55.762 54.840 -0.598 0.000 0.760 661 L CB -0.505 41.013 42.059 -0.901 0.000 0.910 661 L HN 0.278 nan 8.230 nan 0.000 0.437 662 K N 0.071 120.300 120.400 -0.284 0.000 2.044 662 K HA -0.266 4.053 4.320 -0.001 0.000 0.210 662 K C 2.382 178.883 176.600 -0.165 0.000 1.049 662 K CA 2.060 58.240 56.287 -0.177 0.000 0.927 662 K CB -0.124 32.260 32.500 -0.195 0.000 0.713 662 K HN 0.185 nan 8.250 nan 0.000 0.443 663 S N 0.331 115.864 115.700 -0.278 0.000 2.357 663 S HA -0.074 4.396 4.470 -0.001 0.000 0.221 663 S C 1.697 176.270 174.600 -0.045 0.000 1.031 663 S CA 1.147 59.220 58.200 -0.211 0.000 0.982 663 S CB -0.296 62.703 63.200 -0.335 0.000 0.853 663 S HN 0.392 nan 8.310 nan 0.000 0.458 664 N N 0.252 118.934 118.700 -0.030 0.000 2.270 664 N HA 0.006 4.746 4.740 -0.001 0.000 0.181 664 N C 1.011 176.669 175.510 0.246 0.000 1.016 664 N CA 0.935 54.039 53.050 0.090 0.000 0.870 664 N CB -0.414 38.121 38.487 0.080 0.000 0.979 664 N HN 0.569 nan 8.380 nan 0.000 0.431 665 W N 1.064 122.369 121.300 0.009 0.000 2.863 665 W HA 0.238 4.898 4.660 -0.001 0.000 0.258 665 W C 0.413 176.930 176.519 -0.004 0.000 1.298 665 W CA -0.196 57.157 57.345 0.013 0.000 1.451 665 W CB -0.377 29.100 29.460 0.029 0.000 1.107 665 W HN 0.003 nan 8.180 nan 0.000 0.641 666 K N -0.586 119.928 120.400 0.191 0.000 3.148 666 K HA -0.134 4.186 4.320 -0.001 0.000 0.267 666 K C 0.259 176.925 176.600 0.110 0.000 0.996 666 K CA 0.458 56.804 56.287 0.098 0.000 0.737 666 K CB -1.697 30.845 32.500 0.070 0.000 1.308 666 K HN 0.070 nan 8.250 nan 0.000 0.470 667 A N 0.498 123.409 122.820 0.152 0.000 2.256 667 A HA 0.616 4.935 4.320 -0.001 0.000 0.318 667 A C 0.243 177.864 177.584 0.061 0.000 1.103 667 A CA -0.449 51.679 52.037 0.151 0.000 0.860 667 A CB 0.961 20.146 19.000 0.307 0.000 1.182 667 A HN 0.184 nan 8.150 nan 0.000 0.501 668 S N -0.256 115.471 115.700 0.045 0.000 2.537 668 S HA 0.470 4.939 4.470 -0.001 0.000 0.275 668 S C -0.548 174.037 174.600 -0.025 0.000 1.272 668 S CA -0.258 57.939 58.200 -0.004 0.000 1.050 668 S CB 0.778 63.975 63.200 -0.006 0.000 0.961 668 S HN 0.625 nan 8.310 nan 0.000 0.496 669 L N 2.981 124.159 121.223 -0.074 0.000 2.322 669 L HA 0.654 4.994 4.340 -0.001 0.000 0.281 669 L C -0.555 176.213 176.870 -0.171 0.000 1.014 669 L CA 0.092 54.872 54.840 -0.100 0.000 0.815 669 L CB 1.655 43.654 42.059 -0.101 0.000 1.247 669 L HN 0.586 nan 8.230 nan 0.000 0.421 670 S N 4.537 120.152 115.700 -0.141 0.000 2.513 670 S HA 0.618 5.088 4.470 -0.001 0.000 0.299 670 S C -0.790 173.792 174.600 -0.030 0.000 1.087 670 S CA -0.383 57.715 58.200 -0.170 0.000 1.012 670 S CB 1.061 64.172 63.200 -0.148 0.000 1.044 670 S HN 0.441 nan 8.310 nan 0.000 0.485 671 F N 3.009 122.857 119.950 -0.170 0.000 2.410 671 F HA 0.455 4.982 4.527 -0.000 0.000 0.349 671 F C 0.321 175.977 175.800 -0.241 0.000 1.117 671 F CA -0.842 57.051 58.000 -0.178 0.000 1.104 671 F CB 0.976 39.920 39.000 -0.093 0.000 1.122 671 F HN 0.133 nan 8.300 nan 0.000 0.483 672 M N 3.291 122.771 119.600 -0.200 0.000 2.383 672 M HA 0.437 4.917 4.480 -0.001 0.000 0.325 672 M C -0.271 175.987 176.300 -0.070 0.000 1.092 672 M CA -0.281 54.782 55.300 -0.396 0.000 0.961 672 M CB 1.727 33.504 32.600 -1.372 0.000 1.672 672 M HN 0.576 nan 8.290 nan 0.000 0.438 673 T N 2.429 117.042 114.554 0.098 0.000 2.681 673 T HA 0.897 5.247 4.350 -0.001 0.000 0.296 673 T C -1.927 172.991 174.700 0.364 0.000 1.157 673 T CA -0.414 61.837 62.100 0.252 0.000 1.025 673 T CB 1.579 70.519 68.868 0.119 0.000 1.441 673 T HN 0.538 nan 8.240 nan 0.000 0.504 674 F N -0.423 119.688 119.950 0.269 0.000 2.626 674 F HA 0.955 5.482 4.527 -0.001 0.000 0.311 674 F C -0.781 175.141 175.800 0.202 0.000 1.088 674 F CA -1.274 56.855 58.000 0.214 0.000 0.949 674 F CB 1.386 40.530 39.000 0.241 0.000 1.322 674 F HN 0.766 nan 8.300 nan 0.000 0.461 675 A N 1.495 124.483 122.820 0.280 0.000 2.547 675 A HA 0.761 5.080 4.320 -0.001 0.000 0.297 675 A C -2.727 174.974 177.584 0.196 0.000 1.056 675 A CA -1.415 50.733 52.037 0.185 0.000 0.688 675 A CB 1.494 20.515 19.000 0.034 0.000 1.282 675 A HN 0.530 nan 8.150 nan 0.000 0.400 676 P HA 0.089 nan 4.420 nan 0.000 0.222 676 P C 0.652 178.010 177.300 0.096 0.000 1.157 676 P CA 1.540 64.725 63.100 0.141 0.000 0.816 676 P CB 0.173 31.954 31.700 0.135 0.000 0.813 677 T N -5.376 109.227 114.554 0.082 0.000 2.901 677 T HA 0.719 5.069 4.350 -0.001 0.000 0.293 677 T C 1.062 175.782 174.700 0.033 0.000 1.084 677 T CA -0.281 61.852 62.100 0.055 0.000 1.008 677 T CB 1.709 70.609 68.868 0.054 0.000 1.170 677 T HN -0.092 nan 8.240 nan 0.000 0.509 678 A N 0.702 123.535 122.820 0.023 0.000 1.902 678 A HA 0.076 4.396 4.320 -0.001 0.000 0.217 678 A C 2.182 179.761 177.584 -0.008 0.000 1.181 678 A CA 1.416 53.457 52.037 0.005 0.000 0.623 678 A CB -1.181 17.824 19.000 0.008 0.000 0.818 678 A HN 0.854 nan 8.150 nan 0.000 0.443 679 I N -0.527 120.047 120.570 0.007 0.000 2.208 679 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 679 I C 2.801 178.914 176.117 -0.007 0.000 1.097 679 I CA 1.620 62.924 61.300 0.006 0.000 1.363 679 I CB -0.385 37.631 38.000 0.026 0.000 1.051 679 I HN 0.455 nan 8.210 nan 0.000 0.413 680 Q N 0.338 120.146 119.800 0.014 0.000 2.123 680 Q HA -0.126 4.213 4.340 -0.001 0.000 0.199 680 Q C 2.484 178.368 176.000 -0.192 0.000 0.966 680 Q CA 1.447 57.255 55.803 0.008 0.000 0.845 680 Q CB -0.200 28.623 28.738 0.141 0.000 0.907 680 Q HN 0.575 nan 8.270 nan 0.000 0.439 681 A N 0.962 123.707 122.820 -0.125 0.000 1.902 681 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 681 A C 2.054 179.503 177.584 -0.225 0.000 1.181 681 A CA 1.735 53.668 52.037 -0.174 0.000 0.623 681 A CB -0.541 18.418 19.000 -0.068 0.000 0.818 681 A HN 0.264 nan 8.150 nan 0.000 0.443 682 Q N -0.014 119.697 119.800 -0.150 0.000 2.061 682 Q HA -0.078 4.262 4.340 -0.001 0.000 0.204 682 Q C 2.036 177.928 176.000 -0.179 0.000 0.984 682 Q CA 2.386 58.114 55.803 -0.126 0.000 0.846 682 Q CB -0.641 28.057 28.738 -0.066 0.000 0.902 682 Q HN 0.552 nan 8.270 nan 0.000 0.421 683 A N 0.107 122.792 122.820 -0.225 0.000 1.933 683 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 683 A C 2.254 179.527 177.584 -0.519 0.000 1.175 683 A CA 1.843 53.738 52.037 -0.236 0.000 0.628 683 A CB -1.067 17.878 19.000 -0.092 0.000 0.814 683 A HN 0.535 nan 8.150 nan 0.000 0.444 684 A N -0.380 121.810 122.820 -1.050 0.000 1.897 684 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 684 A C 1.943 179.249 177.584 -0.463 0.000 1.181 684 A CA 1.918 53.119 52.037 -1.393 0.000 0.620 684 A CB -0.434 17.596 19.000 -1.617 0.000 0.821 684 A HN 0.529 nan 8.150 nan 0.000 0.443 685 E N 0.920 120.937 120.200 -0.304 0.000 2.058 685 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 685 E C 1.739 178.305 176.600 -0.057 0.000 0.997 685 E CA 1.905 58.227 56.400 -0.131 0.000 0.801 685 E CB -0.231 29.405 29.700 -0.106 0.000 0.746 685 E HN 0.571 nan 8.360 nan 0.000 0.450 686 N N -0.411 118.260 118.700 -0.048 0.000 2.142 686 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 686 N C 1.636 177.189 175.510 0.073 0.000 1.023 686 N CA 1.104 54.159 53.050 0.009 0.000 0.852 686 N CB -0.583 37.915 38.487 0.019 0.000 0.998 686 N HN 0.241 nan 8.380 nan 0.000 0.424 687 F N 2.034 121.972 119.950 -0.020 0.000 2.095 687 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 687 F C 2.032 177.880 175.800 0.080 0.000 1.104 687 F CA 1.182 59.232 58.000 0.083 0.000 1.232 687 F CB -0.327 38.832 39.000 0.265 0.000 0.987 687 F HN -0.076 nan 8.300 nan 0.000 0.475 688 L N -0.092 121.181 121.223 0.084 0.000 2.046 688 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 688 L C 2.633 179.538 176.870 0.060 0.000 1.077 688 L CA 1.154 56.045 54.840 0.084 0.000 0.747 688 L CB -0.980 41.205 42.059 0.209 0.000 0.896 688 L HN 0.223 nan 8.230 nan 0.000 0.432 689 Q N -0.258 119.545 119.800 0.006 0.000 2.124 689 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 689 Q C 2.439 178.413 176.000 -0.044 0.000 0.977 689 Q CA 1.635 57.426 55.803 -0.020 0.000 0.850 689 Q CB -0.268 28.455 28.738 -0.026 0.000 0.901 689 Q HN 0.460 nan 8.270 nan 0.000 0.429 690 S N 1.179 116.830 115.700 -0.083 0.000 2.368 690 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 690 S C 1.931 176.441 174.600 -0.149 0.000 1.029 690 S CA 0.635 58.772 58.200 -0.106 0.000 0.988 690 S CB -0.226 62.913 63.200 -0.102 0.000 0.838 690 S HN 0.201 nan 8.310 nan 0.000 0.462 691 L N 2.040 123.108 121.223 -0.259 0.000 2.017 691 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 691 L C 2.399 179.269 176.870 0.000 0.000 1.073 691 L CA 1.960 56.661 54.840 -0.231 0.000 0.745 691 L CB -1.020 40.792 42.059 -0.411 0.000 0.894 691 L HN 0.257 nan 8.230 nan 0.000 0.432 692 A N -1.185 121.712 122.820 0.128 0.000 1.902 692 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 692 A C 2.328 179.913 177.584 0.002 0.000 1.181 692 A CA 1.764 53.853 52.037 0.088 0.000 0.623 692 A CB -0.687 18.282 19.000 -0.051 0.000 0.818 692 A HN 0.549 nan 8.150 nan 0.000 0.443 693 E N 0.051 120.237 120.200 -0.023 0.000 2.047 693 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 693 E C 2.062 178.642 176.600 -0.034 0.000 0.987 693 E CA 1.032 57.414 56.400 -0.031 0.000 0.799 693 E CB -0.242 29.437 29.700 -0.034 0.000 0.752 693 E HN 0.645 nan 8.360 nan 0.000 0.449 694 L N 0.137 121.333 121.223 -0.046 0.000 2.056 694 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 694 L C 2.485 179.320 176.870 -0.059 0.000 1.078 694 L CA 1.193 56.001 54.840 -0.053 0.000 0.749 694 L CB -0.389 41.629 42.059 -0.069 0.000 0.901 694 L HN 0.081 nan 8.230 nan 0.000 0.433 695 A N -0.713 122.074 122.820 -0.056 0.000 2.206 695 A HA -0.090 4.229 4.320 -0.001 0.000 0.211 695 A C 1.402 178.944 177.584 -0.071 0.000 1.158 695 A CA 0.280 52.269 52.037 -0.081 0.000 0.761 695 A CB -0.288 18.680 19.000 -0.053 0.000 0.801 695 A HN 0.440 nan 8.150 nan 0.000 0.473 696 R N -1.383 119.099 120.500 -0.030 0.000 3.525 696 R HA -0.156 4.184 4.340 -0.001 0.000 0.276 696 R C -1.103 175.225 176.300 0.046 0.000 1.116 696 R CA 0.689 56.785 56.100 -0.006 0.000 0.745 696 R CB -2.731 27.559 30.300 -0.017 0.000 1.185 696 R HN 0.522 nan 8.270 nan 0.000 0.454 697 I N 1.834 122.441 120.570 0.061 0.000 2.304 697 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 697 I C -1.731 174.389 176.117 0.005 0.000 1.018 697 I CA -2.186 59.180 61.300 0.110 0.000 1.260 697 I CB 1.279 39.373 38.000 0.157 0.000 1.390 697 I HN 0.029 nan 8.210 nan 0.000 0.475 698 P HA 0.292 nan 4.420 nan 0.000 0.282 698 P C -0.516 176.742 177.300 -0.071 0.000 1.259 698 P CA -0.374 62.705 63.100 -0.034 0.000 0.826 698 P CB 0.527 32.220 31.700 -0.012 0.000 1.064 699 N N -1.951 116.699 118.700 -0.082 0.000 2.747 699 N HA -0.104 4.636 4.740 -0.001 0.000 0.249 699 N C -0.720 174.703 175.510 -0.145 0.000 1.107 699 N CA 0.520 53.515 53.050 -0.093 0.000 0.707 699 N CB -2.023 36.425 38.487 -0.065 0.000 1.054 699 N HN 0.170 nan 8.380 nan 0.000 0.555 700 V N 0.857 120.641 119.914 -0.217 0.000 2.461 700 V HA 0.141 4.260 4.120 -0.001 0.000 0.275 700 V C 0.932 176.841 176.094 -0.309 0.000 1.047 700 V CA -0.145 61.936 62.300 -0.365 0.000 0.955 700 V CB 1.460 32.884 31.823 -0.666 0.000 0.988 700 V HN 0.025 nan 8.190 nan 0.000 0.471 701 K N 5.359 125.599 120.400 -0.267 0.000 2.156 701 K HA 0.603 4.922 4.320 -0.001 0.000 0.271 701 K C -0.744 175.750 176.600 -0.177 0.000 0.995 701 K CA -0.668 55.511 56.287 -0.179 0.000 0.890 701 K CB 1.272 33.701 32.500 -0.118 0.000 1.073 701 K HN 0.459 nan 8.250 nan 0.000 0.454 702 M N 2.594 122.127 119.600 -0.112 0.000 2.268 702 M HA 0.310 4.790 4.480 -0.001 0.000 0.344 702 M C -0.574 175.700 176.300 -0.043 0.000 1.106 702 M CA -0.350 54.917 55.300 -0.054 0.000 1.010 702 M CB 1.326 33.910 32.600 -0.027 0.000 1.649 702 M HN 0.474 nan 8.290 nan 0.000 0.443 703 Q N 1.835 121.612 119.800 -0.038 0.000 2.321 703 Q HA 0.627 4.966 4.340 -0.001 0.000 0.270 703 Q C -1.243 174.752 176.000 -0.009 0.000 1.032 703 Q CA -0.661 55.124 55.803 -0.029 0.000 0.784 703 Q CB 3.198 31.911 28.738 -0.042 0.000 1.264 703 Q HN 0.510 nan 8.270 nan 0.000 0.448 704 V N 4.729 124.643 119.914 0.001 0.000 2.328 704 V HA 0.366 4.486 4.120 -0.001 0.000 0.278 704 V C -0.054 176.087 176.094 0.078 0.000 1.021 704 V CA -0.479 61.830 62.300 0.016 0.000 0.838 704 V CB 0.852 32.639 31.823 -0.060 0.000 0.999 704 V HN 0.641 nan 8.190 nan 0.000 0.447 705 L N 3.979 125.305 121.223 0.172 0.000 2.399 705 L HA 0.517 4.857 4.340 -0.001 0.000 0.265 705 L C 1.536 178.534 176.870 0.213 0.000 1.089 705 L CA -0.647 54.318 54.840 0.208 0.000 0.802 705 L CB 1.023 43.262 42.059 0.301 0.000 1.180 705 L HN 0.535 nan 8.230 nan 0.000 0.454 706 R N 0.498 121.096 120.500 0.164 0.000 2.115 706 R HA 0.015 4.355 4.340 -0.001 0.000 0.226 706 R C -0.129 176.267 176.300 0.160 0.000 1.100 706 R CA 1.114 57.300 56.100 0.142 0.000 0.980 706 R CB 0.258 30.618 30.300 0.099 0.000 0.875 706 R HN 0.648 nan 8.270 nan 0.000 0.445 707 E N -0.188 120.105 120.200 0.154 0.000 2.256 707 E HA 0.188 4.537 4.350 -0.001 0.000 0.267 707 E C -1.198 175.404 176.600 0.004 0.000 0.892 707 E CA -0.955 55.494 56.400 0.082 0.000 0.775 707 E CB 1.404 31.134 29.700 0.050 0.000 1.207 707 E HN 0.152 nan 8.360 nan 0.000 0.420 708 N N 2.270 120.829 118.700 -0.235 0.000 2.407 708 N HA -0.018 4.721 4.740 -0.001 0.000 0.250 708 N C -1.726 173.587 175.510 -0.327 0.000 1.236 708 N CA -1.092 51.569 53.050 -0.649 0.000 0.879 708 N CB 0.790 38.904 38.487 -0.622 0.000 1.088 708 N HN 0.193 nan 8.380 nan 0.000 0.450 709 P HA -0.061 nan 4.420 nan 0.000 0.220 709 P C 1.136 178.284 177.300 -0.254 0.000 1.148 709 P CA 1.074 63.981 63.100 -0.322 0.000 0.803 709 P CB 0.208 31.535 31.700 -0.622 0.000 0.782 710 I N -0.817 119.609 120.570 -0.239 0.000 2.439 710 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 710 I C 2.083 178.157 176.117 -0.072 0.000 1.139 710 I CA 1.432 62.649 61.300 -0.138 0.000 1.438 710 I CB -0.400 37.515 38.000 -0.141 0.000 1.085 710 I HN -0.044 nan 8.210 nan 0.000 0.427 711 K N 0.487 120.826 120.400 -0.101 0.000 2.242 711 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 711 K C 1.128 177.716 176.600 -0.020 0.000 1.050 711 K CA 0.362 56.615 56.287 -0.056 0.000 0.981 711 K CB 0.099 32.559 32.500 -0.067 0.000 0.795 711 K HN 0.312 nan 8.250 nan 0.000 0.477 712 S N 0.746 116.430 115.700 -0.026 0.000 2.576 712 S HA -0.016 4.454 4.470 -0.001 0.000 0.272 712 S C 1.203 175.815 174.600 0.020 0.000 1.352 712 S CA -0.150 58.056 58.200 0.010 0.000 1.021 712 S CB 1.380 64.600 63.200 0.033 0.000 0.887 712 S HN 0.242 nan 8.310 nan 0.000 0.542 713 S N 0.719 116.439 115.700 0.034 0.000 2.446 713 S HA 0.083 4.552 4.470 -0.001 0.000 0.225 713 S C 0.465 175.082 174.600 0.029 0.000 1.016 713 S CA 0.228 58.449 58.200 0.035 0.000 0.943 713 S CB -0.700 62.523 63.200 0.038 0.000 0.786 713 S HN 0.962 nan 8.310 nan 0.000 0.508 714 K N 0.203 120.631 120.400 0.045 0.000 2.508 714 K HA 0.654 4.974 4.320 -0.001 0.000 0.260 714 K C -1.484 175.176 176.600 0.100 0.000 0.949 714 K CA -1.001 55.324 56.287 0.063 0.000 0.834 714 K CB 1.410 33.960 32.500 0.084 0.000 1.365 714 K HN 0.082 nan 8.250 nan 0.000 0.437 715 L N 1.302 122.601 121.223 0.128 0.000 2.334 715 L HA 0.492 4.831 4.340 -0.001 0.000 0.272 715 L C -2.208 174.863 176.870 0.335 0.000 1.020 715 L CA -2.471 52.514 54.840 0.243 0.000 0.812 715 L CB 1.411 43.556 42.059 0.143 0.000 1.264 715 L HN 0.526 nan 8.230 nan 0.000 0.439 716 P HA 0.024 nan 4.420 nan 0.000 0.268 716 P C -0.688 176.845 177.300 0.389 0.000 1.204 716 P CA -0.120 63.177 63.100 0.328 0.000 0.768 716 P CB 0.248 32.090 31.700 0.236 0.000 0.842 717 F N 2.851 122.914 119.950 0.189 0.000 2.529 717 F HA 0.412 4.938 4.527 -0.001 0.000 0.365 717 F C 0.089 175.932 175.800 0.073 0.000 1.102 717 F CA 0.287 58.388 58.000 0.168 0.000 1.271 717 F CB 0.287 39.343 39.000 0.093 0.000 1.120 717 F HN 0.440 nan 8.300 nan 0.000 0.579 718 A N 3.736 125.880 122.820 -1.127 0.000 2.606 718 A HA 0.484 4.804 4.320 -0.001 0.000 0.293 718 A C 0.306 177.254 177.584 -1.061 0.000 1.082 718 A CA -0.158 51.303 52.037 -0.960 0.000 0.685 718 A CB 1.072 19.600 19.000 -0.788 0.000 1.284 718 A HN 0.693 nan 8.150 nan 0.000 0.408 719 S N -0.615 114.802 115.700 -0.471 0.000 2.382 719 S HA 0.024 4.494 4.470 -0.001 0.000 0.228 719 S C 0.345 174.902 174.600 -0.072 0.000 1.027 719 S CA 1.702 59.789 58.200 -0.188 0.000 0.991 719 S CB -0.315 62.871 63.200 -0.023 0.000 0.823 719 S HN 0.951 nan 8.310 nan 0.000 0.469 720 L N 1.630 122.819 121.223 -0.058 0.000 2.505 720 L HA 0.403 4.742 4.340 -0.001 0.000 0.266 720 L C -1.474 175.331 176.870 -0.108 0.000 0.954 720 L CA -0.415 54.467 54.840 0.070 0.000 0.852 720 L CB 1.552 43.797 42.059 0.310 0.000 1.282 720 L HN 0.076 nan 8.230 nan 0.000 0.403 721 H N 6.161 125.282 119.070 0.085 0.000 2.517 721 H HA 0.484 5.040 4.556 -0.001 0.000 0.317 721 H C -0.695 174.583 175.328 -0.083 0.000 1.080 721 H CA -0.308 55.760 56.048 0.034 0.000 1.301 721 H CB 1.692 31.535 29.762 0.136 0.000 1.425 721 H HN 0.511 nan 8.280 nan 0.000 0.471 722 I N 4.602 125.137 120.570 -0.058 0.000 2.321 722 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 722 I C -0.415 175.575 176.117 -0.213 0.000 0.998 722 I CA -0.253 60.999 61.300 -0.079 0.000 1.227 722 I CB 0.517 38.507 38.000 -0.017 0.000 1.368 722 I HN 0.274 nan 8.210 nan 0.000 0.466 723 F N 2.663 122.604 119.950 -0.015 0.000 2.575 723 F HA 0.446 4.972 4.527 -0.000 0.000 0.330 723 F C 0.697 176.577 175.800 0.134 0.000 1.056 723 F CA -0.678 57.376 58.000 0.089 0.000 0.964 723 F CB 1.643 40.648 39.000 0.009 0.000 1.258 723 F HN 0.255 nan 8.300 nan 0.000 0.484 724 S N 1.507 117.437 115.700 0.383 0.000 2.580 724 S HA 0.407 4.876 4.470 -0.001 0.000 0.274 724 S C -0.918 173.883 174.600 0.335 0.000 1.329 724 S CA -0.448 57.920 58.200 0.279 0.000 1.036 724 S CB 1.007 64.324 63.200 0.195 0.000 0.919 724 S HN 0.410 nan 8.310 nan 0.000 0.515 725 L N 3.484 124.865 121.223 0.263 0.000 2.272 725 L HA 0.403 4.743 4.340 -0.001 0.000 0.289 725 L C -0.201 176.738 176.870 0.114 0.000 1.032 725 L CA -0.475 54.493 54.840 0.213 0.000 0.810 725 L CB 0.911 43.091 42.059 0.201 0.000 1.205 725 L HN 0.499 nan 8.230 nan 0.000 0.422 726 D N 6.494 126.936 120.400 0.071 0.000 2.455 726 D HA 0.074 4.714 4.640 -0.001 0.000 0.241 726 D C -1.779 174.536 176.300 0.024 0.000 1.138 726 D CA -1.520 52.503 54.000 0.038 0.000 0.877 726 D CB 1.767 42.574 40.800 0.012 0.000 1.187 726 D HN 0.410 nan 8.370 nan 0.000 0.451 727 P HA -0.114 nan 4.420 nan 0.000 0.220 727 P C -0.006 177.298 177.300 0.006 0.000 1.144 727 P CA 1.027 64.138 63.100 0.018 0.000 0.800 727 P CB 0.186 31.894 31.700 0.014 0.000 0.772 728 N N -1.067 117.631 118.700 -0.003 0.000 2.841 728 N HA 0.219 4.959 4.740 -0.001 0.000 0.257 728 N C -2.915 172.578 175.510 -0.029 0.000 1.396 728 N CA -2.492 50.549 53.050 -0.014 0.000 0.823 728 N CB 0.188 38.667 38.487 -0.013 0.000 1.162 728 N HN -0.112 nan 8.380 nan 0.000 0.503 729 P HA 0.208 nan 4.420 nan 0.000 0.278 729 P C -0.830 176.414 177.300 -0.094 0.000 1.238 729 P CA -0.273 62.783 63.100 -0.074 0.000 0.794 729 P CB 0.837 32.481 31.700 -0.094 0.000 0.955 730 D N 2.323 122.652 120.400 -0.118 0.000 2.456 730 D HA 0.102 4.742 4.640 -0.001 0.000 0.219 730 D C 1.124 177.317 176.300 -0.178 0.000 1.126 730 D CA -0.149 53.776 54.000 -0.125 0.000 0.890 730 D CB 0.135 40.867 40.800 -0.113 0.000 1.025 730 D HN 0.217 nan 8.370 nan 0.000 0.511 731 L N 2.231 123.356 121.223 -0.164 0.000 2.191 731 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 731 L C 1.371 178.132 176.870 -0.182 0.000 1.103 731 L CA 0.739 55.460 54.840 -0.198 0.000 0.769 731 L CB -0.051 41.924 42.059 -0.140 0.000 0.908 731 L HN 0.309 nan 8.230 nan 0.000 0.438 732 D N 0.093 120.412 120.400 -0.136 0.000 2.183 732 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 732 D C 2.277 178.515 176.300 -0.103 0.000 0.969 732 D CA 0.797 54.733 54.000 -0.106 0.000 0.842 732 D CB 0.075 40.821 40.800 -0.090 0.000 0.957 732 D HN 0.243 nan 8.370 nan 0.000 0.484 733 L N 0.553 121.692 121.223 -0.139 0.000 2.046 733 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 733 L C 2.263 179.026 176.870 -0.178 0.000 1.077 733 L CA 1.237 55.997 54.840 -0.133 0.000 0.747 733 L CB -0.146 41.818 42.059 -0.158 0.000 0.896 733 L HN -0.043 nan 8.230 nan 0.000 0.432 734 A N -0.104 122.512 122.820 -0.341 0.000 1.877 734 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 734 A C 2.295 179.768 177.584 -0.186 0.000 1.186 734 A CA 1.725 53.427 52.037 -0.558 0.000 0.620 734 A CB -0.532 17.817 19.000 -1.084 0.000 0.822 734 A HN 0.413 nan 8.150 nan 0.000 0.443 735 R N -1.815 118.602 120.500 -0.137 0.000 2.081 735 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 735 R C 2.272 178.567 176.300 -0.008 0.000 1.131 735 R CA 1.634 57.703 56.100 -0.051 0.000 0.960 735 R CB -0.538 29.730 30.300 -0.054 0.000 0.856 735 R HN 0.810 nan 8.270 nan 0.000 0.436 736 H N 0.863 119.874 119.070 -0.098 0.000 2.387 736 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 736 H C 1.884 177.163 175.328 -0.083 0.000 1.090 736 H CA 1.483 57.480 56.048 -0.085 0.000 1.332 736 H CB -0.139 29.561 29.762 -0.103 0.000 1.386 736 H HN 0.063 nan 8.280 nan 0.000 0.516 737 L N -0.358 120.758 121.223 -0.179 0.000 2.046 737 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 737 L C 2.741 179.517 176.870 -0.158 0.000 1.077 737 L CA 1.438 56.119 54.840 -0.265 0.000 0.747 737 L CB -0.387 41.467 42.059 -0.341 0.000 0.896 737 L HN 0.443 nan 8.230 nan 0.000 0.432 738 M N 0.003 119.594 119.600 -0.015 0.000 2.132 738 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 738 M C 1.953 178.304 176.300 0.085 0.000 1.065 738 M CA 1.904 57.251 55.300 0.079 0.000 1.122 738 M CB -0.321 32.352 32.600 0.122 0.000 1.365 738 M HN 0.252 nan 8.290 nan 0.000 0.411 739 E N 0.115 120.311 120.200 -0.006 0.000 2.072 739 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 739 E C 2.075 178.663 176.600 -0.020 0.000 0.985 739 E CA 1.317 57.726 56.400 0.014 0.000 0.801 739 E CB -0.170 29.511 29.700 -0.032 0.000 0.750 739 E HN 0.491 nan 8.360 nan 0.000 0.452 740 K N 0.832 121.121 120.400 -0.186 0.000 2.057 740 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 740 K C 2.136 178.695 176.600 -0.070 0.000 1.050 740 K CA 1.110 57.285 56.287 -0.186 0.000 0.935 740 K CB -0.081 32.190 32.500 -0.381 0.000 0.715 740 K HN 0.085 nan 8.250 nan 0.000 0.439 741 A N 0.505 123.280 122.820 -0.075 0.000 1.933 741 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 741 A C 1.671 179.307 177.584 0.087 0.000 1.175 741 A CA 1.678 53.705 52.037 -0.017 0.000 0.628 741 A CB -0.909 18.018 19.000 -0.121 0.000 0.814 741 A HN 0.626 nan 8.150 nan 0.000 0.444 742 G N -1.263 107.577 108.800 0.066 0.000 2.153 742 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.252 742 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.252 742 G C 0.320 175.023 174.900 -0.328 0.000 0.994 742 G CA 1.242 46.294 45.100 -0.079 0.000 0.698 742 G HN 1.967 nan 8.290 nan 0.000 0.521 743 S N -2.045 113.611 115.700 -0.073 0.000 2.656 743 S HA 0.800 5.270 4.470 -0.001 0.000 0.273 743 S C -0.203 174.512 174.600 0.192 0.000 1.168 743 S CA 0.182 58.373 58.200 -0.015 0.000 0.817 743 S CB 1.448 64.634 63.200 -0.022 0.000 1.146 743 S HN 0.902 nan 8.310 nan 0.000 0.475 744 S N 0.166 115.982 115.700 0.192 0.000 2.576 744 S HA 0.549 5.018 4.470 -0.001 0.000 0.276 744 S C -0.420 174.352 174.600 0.287 0.000 1.339 744 S CA -0.365 57.970 58.200 0.226 0.000 1.039 744 S CB -0.134 63.205 63.200 0.232 0.000 0.902 744 S HN 0.784 nan 8.310 nan 0.000 0.516 745 C N 2.627 122.087 119.300 0.267 0.000 2.563 745 C HA 0.701 5.160 4.460 -0.001 0.000 0.314 745 C C -0.094 175.020 174.990 0.207 0.000 1.199 745 C CA -0.778 58.369 59.018 0.215 0.000 1.564 745 C CB 0.479 28.309 27.740 0.151 0.000 2.173 745 C HN 0.889 nan 8.230 nan 0.000 0.485 746 I N 1.923 122.528 120.570 0.058 0.000 2.608 746 I HA 0.659 4.829 4.170 -0.001 0.000 0.295 746 I C -1.610 174.422 176.117 -0.143 0.000 1.049 746 I CA -0.473 60.930 61.300 0.172 0.000 1.063 746 I CB 1.206 39.431 38.000 0.375 0.000 1.248 746 I HN 0.575 nan 8.210 nan 0.000 0.424 747 F N 6.350 126.458 119.950 0.263 0.000 2.477 747 F HA 0.699 5.226 4.527 -0.000 0.000 0.335 747 F C 0.212 176.103 175.800 0.152 0.000 1.130 747 F CA -0.598 57.534 58.000 0.220 0.000 0.948 747 F CB 1.938 41.025 39.000 0.145 0.000 1.154 747 F HN 0.393 nan 8.300 nan 0.000 0.439 748 A N 4.173 127.159 122.820 0.277 0.000 2.304 748 A HA 0.742 5.062 4.320 -0.001 0.000 0.314 748 A C -1.572 176.104 177.584 0.154 0.000 1.187 748 A CA -0.626 51.520 52.037 0.182 0.000 0.810 748 A CB 0.956 20.032 19.000 0.127 0.000 1.183 748 A HN 0.719 nan 8.150 nan 0.000 0.487 749 L N 2.502 123.802 121.223 0.129 0.000 2.296 749 L HA 0.557 4.897 4.340 -0.001 0.000 0.286 749 L C -0.738 176.180 176.870 0.080 0.000 1.023 749 L CA -0.281 54.618 54.840 0.098 0.000 0.812 749 L CB 1.102 43.213 42.059 0.087 0.000 1.223 749 L HN 0.619 nan 8.230 nan 0.000 0.421 750 D N 1.780 122.216 120.400 0.060 0.000 2.382 750 D HA 0.137 4.776 4.640 -0.001 0.000 0.240 750 D C 1.076 177.407 176.300 0.052 0.000 1.146 750 D CA 0.666 54.695 54.000 0.048 0.000 0.897 750 D CB 1.466 42.282 40.800 0.025 0.000 1.197 750 D HN 0.706 nan 8.370 nan 0.000 0.432 751 S N 0.522 116.255 115.700 0.056 0.000 2.436 751 S HA 0.101 4.570 4.470 -0.001 0.000 0.228 751 S C 1.614 176.235 174.600 0.034 0.000 1.014 751 S CA 0.679 58.911 58.200 0.054 0.000 0.950 751 S CB 0.128 63.366 63.200 0.065 0.000 0.784 751 S HN 0.792 nan 8.310 nan 0.000 0.504 752 G N 0.944 109.759 108.800 0.026 0.000 2.213 752 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 752 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 752 G C 0.596 175.502 174.900 0.010 0.000 0.992 752 G CA 0.291 45.398 45.100 0.012 0.000 0.632 752 G HN 0.554 nan 8.290 nan 0.000 0.511 753 E N 0.387 120.598 120.200 0.019 0.000 2.452 753 E HA 0.183 4.532 4.350 -0.001 0.000 0.197 753 E C 0.252 176.864 176.600 0.019 0.000 1.022 753 E CA 0.098 56.509 56.400 0.018 0.000 0.890 753 E CB 0.250 29.965 29.700 0.025 0.000 0.918 753 E HN 0.664 nan 8.360 nan 0.000 0.496 754 E N 1.769 121.980 120.200 0.019 0.000 2.373 754 E HA 0.105 4.455 4.350 -0.001 0.000 0.267 754 E C -0.103 176.482 176.600 -0.026 0.000 1.032 754 E CA -0.071 56.332 56.400 0.005 0.000 0.889 754 E CB 0.359 30.051 29.700 -0.013 0.000 0.984 754 E HN -0.075 nan 8.360 nan 0.000 0.425 755 N N 1.834 120.513 118.700 -0.036 0.000 2.776 755 N HA 0.220 4.960 4.740 -0.001 0.000 0.245 755 N C -0.070 175.387 175.510 -0.088 0.000 1.121 755 N CA -0.193 52.826 53.050 -0.051 0.000 0.852 755 N CB 0.993 39.461 38.487 -0.032 0.000 1.142 755 N HN 0.487 nan 8.380 nan 0.000 0.514 756 A N 3.037 125.780 122.820 -0.129 0.000 1.883 756 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 756 A C 1.781 179.266 177.584 -0.166 0.000 1.186 756 A CA 1.136 53.055 52.037 -0.197 0.000 0.624 756 A CB -0.318 18.552 19.000 -0.218 0.000 0.822 756 A HN 0.532 nan 8.150 nan 0.000 0.444 757 L N -0.394 120.756 121.223 -0.121 0.000 2.046 757 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 757 L C 3.000 179.814 176.870 -0.093 0.000 1.077 757 L CA 1.954 56.730 54.840 -0.108 0.000 0.747 757 L CB -1.086 40.925 42.059 -0.080 0.000 0.896 757 L HN 0.407 nan 8.230 nan 0.000 0.432 758 A N -0.947 121.830 122.820 -0.071 0.000 1.972 758 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 758 A C 2.249 179.802 177.584 -0.052 0.000 1.169 758 A CA 1.598 53.604 52.037 -0.051 0.000 0.635 758 A CB -0.621 18.358 19.000 -0.034 0.000 0.810 758 A HN 0.411 nan 8.150 nan 0.000 0.446 759 L N -0.667 120.515 121.223 -0.068 0.000 1.993 759 L HA 0.026 4.366 4.340 -0.001 0.000 0.206 759 L C 1.279 178.083 176.870 -0.110 0.000 1.074 759 L CA 0.251 55.058 54.840 -0.056 0.000 0.746 759 L CB -0.969 41.061 42.059 -0.048 0.000 0.896 759 L HN 0.261 nan 8.230 nan 0.000 0.435 760 L N 0.000 121.108 121.223 -0.192 0.000 2.949 760 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 760 L CA 0.000 54.672 54.840 -0.279 0.000 0.813 760 L CB 0.000 41.845 42.059 -0.357 0.000 0.961 760 L HN 0.000 nan 8.230 nan 0.000 0.502