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 2byc_1_B DATA FIRST_RESID 500 DATA SEQUENCE FMDELVSLTY RSRVRLADPV ADIVQIMRAS RVRNLRLGIT GILLYNGVHF DATA SEQUENCE VQTIEGPRSA CDELFRLISA DPRHQEILAF DLEPITARRF PDWSMRIVSR DATA SEQUENCE KELRALAPDL ERLDLSGPED VAELHRTIAA SL 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 500 F HA 0.000 nan 4.527 nan 0.000 0.279 500 F C 0.000 175.805 175.800 0.009 0.000 0.967 500 F CA 0.000 58.004 58.000 0.006 0.000 1.383 500 F CB 0.000 39.003 39.000 0.006 0.000 1.145 501 M N 1.101 120.643 119.600 -0.098 0.000 2.260 501 M HA -0.199 4.284 4.480 0.004 0.000 0.261 501 M C 0.435 176.632 176.300 -0.173 0.000 1.066 501 M CA 2.174 57.344 55.300 -0.218 0.000 1.082 501 M CB -0.271 32.300 32.600 -0.047 0.000 1.388 501 M HN 0.215 nan 8.290 nan 0.000 0.419 502 D N -0.695 119.652 120.400 -0.089 0.000 2.389 502 D HA 0.040 4.682 4.640 0.004 0.000 0.206 502 D C 0.215 176.484 176.300 -0.052 0.000 1.055 502 D CA 0.241 54.206 54.000 -0.058 0.000 0.856 502 D CB 0.173 40.962 40.800 -0.019 0.000 0.957 502 D HN 0.216 nan 8.370 nan 0.000 0.509 503 E N 1.053 121.218 120.200 -0.057 0.000 2.467 503 E HA -0.032 4.320 4.350 0.004 0.000 0.264 503 E C 0.564 177.137 176.600 -0.046 0.000 1.020 503 E CA -0.062 56.317 56.400 -0.035 0.000 0.945 503 E CB 1.098 30.789 29.700 -0.016 0.000 0.942 503 E HN 0.076 nan 8.360 nan 0.000 0.449 504 L N 2.904 124.112 121.223 -0.024 0.000 2.455 504 L HA 0.091 4.433 4.340 0.004 0.000 0.272 504 L C 0.264 177.123 176.870 -0.018 0.000 1.174 504 L CA 0.242 55.069 54.840 -0.020 0.000 0.869 504 L CB 0.474 42.525 42.059 -0.014 0.000 1.130 504 L HN 0.328 nan 8.230 nan 0.000 0.474 505 V N 0.962 120.867 119.914 -0.015 0.000 3.130 505 V HA 0.724 4.847 4.120 0.004 0.000 0.310 505 V C -0.460 175.645 176.094 0.018 0.000 1.158 505 V CA -0.829 61.469 62.300 -0.004 0.000 1.029 505 V CB 2.017 33.825 31.823 -0.024 0.000 1.057 505 V HN 0.732 nan 8.190 nan 0.000 0.436 506 S N 1.358 117.082 115.700 0.041 0.000 2.500 506 S HA 0.809 5.281 4.470 0.004 0.000 0.301 506 S C -1.143 173.508 174.600 0.084 0.000 1.092 506 S CA -0.614 57.633 58.200 0.078 0.000 1.030 506 S CB 1.269 64.538 63.200 0.114 0.000 1.031 506 S HN 1.080 nan 8.310 nan 0.000 0.483 507 L N 4.194 125.469 121.223 0.085 0.000 2.362 507 L HA 0.703 5.045 4.340 0.004 0.000 0.275 507 L C -0.916 176.028 176.870 0.123 0.000 0.998 507 L CA -0.137 54.732 54.840 0.048 0.000 0.820 507 L CB 2.113 44.138 42.059 -0.056 0.000 1.270 507 L HN 0.658 nan 8.230 nan 0.000 0.415 508 T N 3.560 118.217 114.554 0.172 0.000 2.856 508 T HA 0.613 4.965 4.350 0.004 0.000 0.283 508 T C -1.353 173.473 174.700 0.209 0.000 1.008 508 T CA -0.258 61.953 62.100 0.185 0.000 0.997 508 T CB 1.278 70.315 68.868 0.281 0.000 0.992 508 T HN 0.523 nan 8.240 nan 0.000 0.454 509 Y N 0.207 120.613 120.300 0.176 0.000 2.615 509 Y HA 0.827 5.379 4.550 0.003 0.000 0.341 509 Y C -0.823 175.212 175.900 0.226 0.000 1.089 509 Y CA -1.659 56.564 58.100 0.204 0.000 1.049 509 Y CB 1.515 40.143 38.460 0.279 0.000 1.296 509 Y HN 0.607 nan 8.280 nan 0.000 0.470 510 R N 1.803 122.551 120.500 0.414 0.000 2.686 510 R HA 0.796 5.138 4.340 0.004 0.000 0.286 510 R C -1.422 175.177 176.300 0.498 0.000 0.969 510 R CA -0.431 55.873 56.100 0.339 0.000 0.898 510 R CB 1.897 32.298 30.300 0.168 0.000 1.183 510 R HN 1.125 nan 8.270 nan 0.000 0.456 511 S N 2.644 118.675 115.700 0.552 0.000 2.638 511 S HA 0.526 4.999 4.470 0.004 0.000 0.274 511 S C -1.080 173.786 174.600 0.443 0.000 1.157 511 S CA -1.099 57.384 58.200 0.472 0.000 0.826 511 S CB 1.906 65.403 63.200 0.495 0.000 1.139 511 S HN 0.633 nan 8.310 nan 0.000 0.474 512 R N 1.230 121.883 120.500 0.256 0.000 2.312 512 R HA 0.531 4.873 4.340 0.004 0.000 0.311 512 R C -0.131 176.201 176.300 0.054 0.000 1.004 512 R CA -0.572 55.533 56.100 0.008 0.000 0.902 512 R CB 1.445 31.709 30.300 -0.061 0.000 1.073 512 R HN 0.765 nan 8.270 nan 0.000 0.457 513 V N 2.129 121.957 119.914 -0.142 0.000 2.715 513 V HA 0.341 4.463 4.120 0.004 0.000 0.299 513 V C -0.014 176.072 176.094 -0.012 0.000 1.054 513 V CA -0.284 61.932 62.300 -0.139 0.000 1.077 513 V CB 1.112 32.679 31.823 -0.427 0.000 0.972 513 V HN 0.863 nan 8.190 nan 0.000 0.484 514 R N 4.616 125.168 120.500 0.087 0.000 2.629 514 R HA 0.598 4.940 4.340 0.004 0.000 0.275 514 R C -1.834 174.507 176.300 0.069 0.000 1.719 514 R CA -0.519 55.619 56.100 0.063 0.000 1.472 514 R CB 0.588 30.937 30.300 0.081 0.000 1.237 514 R HN 0.907 nan 8.270 nan 0.000 0.589 515 L N 2.885 124.133 121.223 0.043 0.000 2.333 515 L HA 0.559 4.901 4.340 0.004 0.000 0.280 515 L C 1.040 177.923 176.870 0.022 0.000 1.004 515 L CA -0.581 54.283 54.840 0.040 0.000 0.820 515 L CB 2.088 44.169 42.059 0.038 0.000 1.247 515 L HN 0.602 nan 8.230 nan 0.000 0.416 516 A N 1.472 124.301 122.820 0.016 0.000 2.014 516 A HA -0.055 4.267 4.320 0.004 0.000 0.218 516 A C 0.533 178.122 177.584 0.007 0.000 1.163 516 A CA 1.277 53.319 52.037 0.010 0.000 0.652 516 A CB -0.112 18.892 19.000 0.006 0.000 0.808 516 A HN 0.716 nan 8.150 nan 0.000 0.449 517 D N -2.690 117.713 120.400 0.005 0.000 2.328 517 D HA 0.339 4.982 4.640 0.004 0.000 0.243 517 D C -2.379 173.918 176.300 -0.004 0.000 1.324 517 D CA -1.561 52.441 54.000 0.002 0.000 0.966 517 D CB 1.320 42.118 40.800 -0.003 0.000 1.324 517 D HN -0.132 nan 8.370 nan 0.000 0.549 518 P HA -0.177 nan 4.420 nan 0.000 0.216 518 P C 1.628 178.898 177.300 -0.050 0.000 1.153 518 P CA 1.193 64.283 63.100 -0.016 0.000 0.858 518 P CB 0.270 32.011 31.700 0.067 0.000 0.789 519 V N -2.205 117.698 119.914 -0.019 0.000 2.307 519 V HA -0.158 3.964 4.120 0.004 0.000 0.245 519 V C 2.311 178.382 176.094 -0.038 0.000 1.045 519 V CA 1.976 64.261 62.300 -0.026 0.000 1.024 519 V CB -2.181 29.638 31.823 -0.007 0.000 0.651 519 V HN 0.037 nan 8.190 nan 0.000 0.449 520 A N 0.388 123.191 122.820 -0.028 0.000 1.930 520 A HA -0.171 4.151 4.320 0.004 0.000 0.217 520 A C 1.968 179.528 177.584 -0.040 0.000 1.175 520 A CA 1.838 53.857 52.037 -0.029 0.000 0.627 520 A CB -0.715 18.273 19.000 -0.020 0.000 0.815 520 A HN 0.577 nan 8.150 nan 0.000 0.443 521 D N -0.241 120.133 120.400 -0.043 0.000 2.149 521 D HA -0.023 4.619 4.640 0.004 0.000 0.201 521 D C 1.802 178.054 176.300 -0.080 0.000 0.972 521 D CA 0.873 54.844 54.000 -0.049 0.000 0.835 521 D CB -0.166 40.617 40.800 -0.029 0.000 0.966 521 D HN 0.496 nan 8.370 nan 0.000 0.476 522 I N 0.365 120.872 120.570 -0.105 0.000 2.500 522 I HA -0.162 4.010 4.170 0.004 0.000 0.252 522 I C 2.283 178.332 176.117 -0.113 0.000 1.142 522 I CA 0.259 61.472 61.300 -0.145 0.000 1.451 522 I CB 0.211 38.070 38.000 -0.235 0.000 1.093 522 I HN -0.156 nan 8.210 nan 0.000 0.430 523 V N 0.606 120.471 119.914 -0.083 0.000 2.261 523 V HA -0.335 3.787 4.120 0.004 0.000 0.246 523 V C 2.380 178.436 176.094 -0.063 0.000 1.047 523 V CA 1.929 64.191 62.300 -0.064 0.000 1.015 523 V CB -0.808 30.988 31.823 -0.046 0.000 0.642 523 V HN 0.464 nan 8.190 nan 0.000 0.446 524 Q N -0.513 119.251 119.800 -0.060 0.000 2.077 524 Q HA -0.218 4.124 4.340 0.004 0.000 0.206 524 Q C 2.233 178.189 176.000 -0.075 0.000 0.989 524 Q CA 2.099 57.867 55.803 -0.058 0.000 0.853 524 Q CB -0.324 28.383 28.738 -0.052 0.000 0.907 524 Q HN 0.581 nan 8.270 nan 0.000 0.418 525 I N -0.219 120.290 120.570 -0.101 0.000 2.226 525 I HA -0.266 3.906 4.170 0.004 0.000 0.245 525 I C 2.112 178.161 176.117 -0.114 0.000 1.100 525 I CA 0.706 61.928 61.300 -0.130 0.000 1.374 525 I CB -0.070 37.810 38.000 -0.200 0.000 1.057 525 I HN 0.324 nan 8.210 nan 0.000 0.413 526 M N -0.220 119.316 119.600 -0.106 0.000 2.132 526 M HA -0.161 4.321 4.480 0.004 0.000 0.263 526 M C 2.323 178.584 176.300 -0.065 0.000 1.065 526 M CA 1.506 56.752 55.300 -0.090 0.000 1.122 526 M CB -1.307 31.240 32.600 -0.088 0.000 1.365 526 M HN 0.179 nan 8.290 nan 0.000 0.411 527 R N 0.132 120.599 120.500 -0.056 0.000 2.073 527 R HA -0.120 4.222 4.340 0.004 0.000 0.234 527 R C 2.109 178.387 176.300 -0.037 0.000 1.134 527 R CA 1.798 57.874 56.100 -0.040 0.000 0.952 527 R CB -0.255 30.023 30.300 -0.037 0.000 0.850 527 R HN 0.290 nan 8.270 nan 0.000 0.433 528 A N 0.739 123.532 122.820 -0.044 0.000 1.873 528 A HA -0.245 4.077 4.320 0.004 0.000 0.218 528 A C 2.266 179.830 177.584 -0.033 0.000 1.193 528 A CA 2.374 54.388 52.037 -0.039 0.000 0.629 528 A CB -0.967 18.004 19.000 -0.049 0.000 0.826 528 A HN 0.662 nan 8.150 nan 0.000 0.447 529 S N -0.386 115.288 115.700 -0.043 0.000 2.368 529 S HA -0.241 4.232 4.470 0.004 0.000 0.225 529 S C 2.023 176.614 174.600 -0.015 0.000 1.030 529 S CA 1.578 59.760 58.200 -0.031 0.000 0.999 529 S CB -0.478 62.694 63.200 -0.048 0.000 0.844 529 S HN 0.471 nan 8.310 nan 0.000 0.459 530 R N 0.859 121.348 120.500 -0.019 0.000 2.154 530 R HA -0.055 4.287 4.340 0.004 0.000 0.248 530 R C 1.871 178.172 176.300 0.003 0.000 1.155 530 R CA 1.884 57.981 56.100 -0.005 0.000 0.979 530 R CB -0.817 29.477 30.300 -0.011 0.000 0.869 530 R HN 0.487 nan 8.270 nan 0.000 0.452 531 V N -1.039 118.874 119.914 -0.003 0.000 2.490 531 V HA 0.053 4.176 4.120 0.004 0.000 0.238 531 V C 2.310 178.406 176.094 0.003 0.000 1.056 531 V CA 1.358 63.658 62.300 0.000 0.000 1.075 531 V CB -0.564 31.256 31.823 -0.004 0.000 0.746 531 V HN 0.288 nan 8.190 nan 0.000 0.479 532 R N 0.770 121.270 120.500 -0.001 0.000 2.080 532 R HA -0.218 4.124 4.340 0.004 0.000 0.236 532 R C 2.226 178.533 176.300 0.012 0.000 1.137 532 R CA 2.391 58.493 56.100 0.003 0.000 0.943 532 R CB -0.362 29.938 30.300 -0.001 0.000 0.846 532 R HN 0.548 nan 8.270 nan 0.000 0.431 533 N N 1.105 119.815 118.700 0.016 0.000 2.011 533 N HA -0.257 4.485 4.740 0.004 0.000 0.199 533 N C 1.742 177.270 175.510 0.029 0.000 1.047 533 N CA 1.604 54.670 53.050 0.027 0.000 0.863 533 N CB -0.814 37.693 38.487 0.034 0.000 1.056 533 N HN 0.182 nan 8.380 nan 0.000 0.427 534 L N 1.192 122.433 121.223 0.029 0.000 2.058 534 L HA -0.274 4.068 4.340 0.004 0.000 0.226 534 L C 2.248 179.130 176.870 0.020 0.000 1.089 534 L CA 1.924 56.780 54.840 0.027 0.000 0.799 534 L CB -0.344 41.729 42.059 0.024 0.000 0.900 534 L HN 0.177 nan 8.230 nan 0.000 0.442 535 R N -1.096 119.413 120.500 0.016 0.000 2.148 535 R HA -0.045 4.297 4.340 0.004 0.000 0.227 535 R C 1.908 178.216 176.300 0.012 0.000 1.103 535 R CA 1.327 57.434 56.100 0.012 0.000 0.983 535 R CB -0.133 30.172 30.300 0.009 0.000 0.874 535 R HN 0.480 nan 8.270 nan 0.000 0.451 536 L N -1.362 119.871 121.223 0.016 0.000 2.640 536 L HA 0.284 4.626 4.340 0.004 0.000 0.230 536 L C 0.889 177.769 176.870 0.018 0.000 1.123 536 L CA 0.305 55.155 54.840 0.017 0.000 0.900 536 L CB 0.644 42.716 42.059 0.021 0.000 1.146 536 L HN 0.327 nan 8.230 nan 0.000 0.484 537 G N 1.487 110.300 108.800 0.021 0.000 2.204 537 G HA2 -0.205 3.757 3.960 0.004 0.000 0.244 537 G HA3 -0.205 3.757 3.960 0.004 0.000 0.244 537 G C -0.116 174.802 174.900 0.029 0.000 1.062 537 G CA -0.325 44.787 45.100 0.020 0.000 0.798 537 G HN 0.131 nan 8.290 nan 0.000 0.496 538 I N 1.341 121.935 120.570 0.040 0.000 2.441 538 I HA 0.641 4.814 4.170 0.004 0.000 0.295 538 I C 0.795 176.955 176.117 0.071 0.000 0.994 538 I CA -0.240 61.093 61.300 0.055 0.000 1.144 538 I CB 1.406 39.441 38.000 0.058 0.000 1.314 538 I HN 0.341 nan 8.210 nan 0.000 0.445 539 T N 1.324 115.935 114.554 0.095 0.000 2.906 539 T HA 0.964 5.316 4.350 0.004 0.000 0.295 539 T C -0.150 174.648 174.700 0.164 0.000 1.075 539 T CA -0.812 61.370 62.100 0.137 0.000 1.005 539 T CB 2.725 71.684 68.868 0.151 0.000 1.136 539 T HN 1.052 nan 8.240 nan 0.000 0.498 540 G N 0.234 109.139 108.800 0.176 0.000 2.327 540 G HA2 0.480 4.442 3.960 0.004 0.000 0.291 540 G HA3 0.480 4.442 3.960 0.004 0.000 0.291 540 G C -1.811 173.012 174.900 -0.128 0.000 1.290 540 G CA -0.428 44.709 45.100 0.061 0.000 0.857 540 G HN 1.469 nan 8.290 nan 0.000 0.520 541 I N -2.451 117.959 120.570 -0.266 0.000 2.865 541 I HA 0.926 5.098 4.170 0.004 0.000 0.302 541 I C -1.623 174.375 176.117 -0.199 0.000 1.140 541 I CA -1.442 59.657 61.300 -0.336 0.000 1.021 541 I CB 2.386 40.048 38.000 -0.563 0.000 1.233 541 I HN 0.744 nan 8.210 nan 0.000 0.427 542 L N 5.402 126.525 121.223 -0.167 0.000 2.441 542 L HA 0.620 4.963 4.340 0.004 0.000 0.270 542 L C -1.734 175.124 176.870 -0.020 0.000 0.973 542 L CA -0.422 54.361 54.840 -0.094 0.000 0.842 542 L CB 1.645 43.640 42.059 -0.108 0.000 1.239 542 L HN 0.547 nan 8.230 nan 0.000 0.406 543 L N 5.701 126.951 121.223 0.045 0.000 2.307 543 L HA 0.504 4.847 4.340 0.004 0.000 0.282 543 L C -0.931 176.116 176.870 0.295 0.000 1.051 543 L CA -0.343 54.561 54.840 0.106 0.000 0.804 543 L CB 1.021 43.105 42.059 0.043 0.000 1.197 543 L HN 0.650 nan 8.230 nan 0.000 0.431 544 Y N 3.591 123.956 120.300 0.108 0.000 2.354 544 Y HA 0.386 4.938 4.550 0.004 0.000 0.330 544 Y C 0.145 176.051 175.900 0.010 0.000 1.011 544 Y CA -1.015 57.156 58.100 0.119 0.000 1.099 544 Y CB 1.319 39.907 38.460 0.212 0.000 1.179 544 Y HN 0.713 nan 8.280 nan 0.000 0.442 545 N N 3.012 121.363 118.700 -0.583 0.000 2.197 545 N HA 0.261 5.003 4.740 0.004 0.000 0.228 545 N C 1.011 176.126 175.510 -0.658 0.000 1.212 545 N CA 0.312 53.065 53.050 -0.495 0.000 0.883 545 N CB 0.835 39.198 38.487 -0.207 0.000 1.107 545 N HN 1.103 nan 8.380 nan 0.000 0.519 546 G N -0.623 107.436 108.800 -1.236 0.000 2.199 546 G HA2 -0.297 3.665 3.960 0.004 0.000 0.254 546 G HA3 -0.297 3.665 3.960 0.004 0.000 0.254 546 G C 0.494 175.170 174.900 -0.373 0.000 0.982 546 G CA 0.515 45.143 45.100 -0.786 0.000 0.632 546 G HN 0.301 nan 8.290 nan 0.000 0.529 547 V N -0.391 119.305 119.914 -0.364 0.000 3.137 547 V HA 0.364 4.486 4.120 0.004 0.000 0.236 547 V C 0.888 176.680 176.094 -0.503 0.000 1.260 547 V CA 0.874 62.981 62.300 -0.321 0.000 1.244 547 V CB 0.287 31.996 31.823 -0.190 0.000 1.016 547 V HN 0.460 nan 8.190 nan 0.000 0.477 548 H N -1.248 117.713 119.070 -0.182 0.000 2.731 548 H HA 0.565 5.123 4.556 0.004 0.000 0.368 548 H C -1.551 173.718 175.328 -0.099 0.000 1.168 548 H CA -0.612 55.381 56.048 -0.092 0.000 1.181 548 H CB 2.155 31.915 29.762 -0.004 0.000 1.743 548 H HN 0.166 nan 8.280 nan 0.000 0.547 549 F N 0.539 120.669 119.950 0.300 0.000 2.458 549 F HA 0.414 4.944 4.527 0.005 0.000 0.330 549 F C 0.009 175.898 175.800 0.149 0.000 1.082 549 F CA -0.888 57.258 58.000 0.243 0.000 0.995 549 F CB 1.865 41.047 39.000 0.304 0.000 1.170 549 F HN 0.022 nan 8.300 nan 0.000 0.478 550 V N 2.755 122.796 119.914 0.210 0.000 2.577 550 V HA 0.381 4.504 4.120 0.004 0.000 0.303 550 V C -0.862 175.135 176.094 -0.162 0.000 1.042 550 V CA -0.616 61.665 62.300 -0.032 0.000 0.872 550 V CB 1.796 33.604 31.823 -0.024 0.000 0.998 550 V HN 0.771 nan 8.190 nan 0.000 0.423 551 Q N 2.218 121.714 119.800 -0.506 0.000 2.423 551 Q HA 0.719 5.062 4.340 0.004 0.000 0.278 551 Q C -1.365 174.501 176.000 -0.223 0.000 1.097 551 Q CA -0.501 55.087 55.803 -0.358 0.000 0.809 551 Q CB 2.706 31.219 28.738 -0.376 0.000 1.391 551 Q HN 0.720 nan 8.270 nan 0.000 0.428 552 T N 3.814 118.340 114.554 -0.047 0.000 2.879 552 T HA 0.543 4.896 4.350 0.004 0.000 0.290 552 T C -0.648 174.100 174.700 0.079 0.000 0.993 552 T CA -0.532 61.612 62.100 0.074 0.000 0.975 552 T CB 0.441 69.398 68.868 0.149 0.000 0.981 552 T HN 0.525 nan 8.240 nan 0.000 0.439 553 I N 0.702 121.346 120.570 0.124 0.000 2.509 553 I HA 0.790 4.962 4.170 0.004 0.000 0.293 553 I C -0.610 175.577 176.117 0.117 0.000 1.020 553 I CA -1.150 60.224 61.300 0.123 0.000 1.088 553 I CB 2.199 40.284 38.000 0.142 0.000 1.267 553 I HN 0.546 nan 8.210 nan 0.000 0.430 554 E N 4.040 124.307 120.200 0.112 0.000 2.288 554 E HA 0.912 5.264 4.350 0.004 0.000 0.268 554 E C -0.286 176.347 176.600 0.055 0.000 0.885 554 E CA -1.107 55.341 56.400 0.080 0.000 0.767 554 E CB 2.618 32.365 29.700 0.079 0.000 1.220 554 E HN 1.065 nan 8.360 nan 0.000 0.427 555 G N 1.129 109.947 108.800 0.029 0.000 2.333 555 G HA2 0.223 4.185 3.960 0.004 0.000 0.288 555 G HA3 0.223 4.185 3.960 0.004 0.000 0.288 555 G C -3.132 171.765 174.900 -0.005 0.000 1.286 555 G CA -0.974 44.136 45.100 0.016 0.000 0.865 555 G HN 0.369 nan 8.290 nan 0.000 0.506 556 P HA 0.299 nan 4.420 nan 0.000 0.269 556 P C 0.825 178.089 177.300 -0.060 0.000 1.215 556 P CA -0.229 62.849 63.100 -0.037 0.000 0.780 556 P CB 0.915 32.596 31.700 -0.032 0.000 0.898 557 R N 2.065 122.495 120.500 -0.117 0.000 2.094 557 R HA -0.202 4.140 4.340 0.004 0.000 0.239 557 R C 2.138 178.361 176.300 -0.128 0.000 1.137 557 R CA 2.806 58.803 56.100 -0.171 0.000 0.943 557 R CB -1.001 29.076 30.300 -0.371 0.000 0.850 557 R HN 0.611 nan 8.270 nan 0.000 0.433 558 S N -0.260 115.368 115.700 -0.119 0.000 2.383 558 S HA -0.078 4.395 4.470 0.004 0.000 0.227 558 S C 2.183 176.769 174.600 -0.024 0.000 1.026 558 S CA 0.845 59.004 58.200 -0.069 0.000 0.981 558 S CB -0.470 62.698 63.200 -0.052 0.000 0.818 558 S HN 0.465 nan 8.310 nan 0.000 0.472 559 A N 0.969 123.779 122.820 -0.018 0.000 1.877 559 A HA -0.073 4.249 4.320 0.004 0.000 0.216 559 A C 2.479 180.081 177.584 0.030 0.000 1.186 559 A CA 1.531 53.572 52.037 0.007 0.000 0.620 559 A CB -1.478 17.526 19.000 0.006 0.000 0.822 559 A HN 0.672 nan 8.150 nan 0.000 0.443 560 C N -0.995 118.320 119.300 0.026 0.000 2.440 560 C HA -0.049 4.413 4.460 0.004 0.000 0.278 560 C C 2.417 177.465 174.990 0.097 0.000 1.295 560 C CA 1.089 60.143 59.018 0.060 0.000 1.738 560 C CB -1.258 26.501 27.740 0.031 0.000 1.987 560 C HN 0.791 nan 8.230 nan 0.000 0.492 561 D N 0.451 120.886 120.400 0.059 0.000 2.097 561 D HA -0.158 4.484 4.640 0.004 0.000 0.195 561 D C 2.135 178.496 176.300 0.102 0.000 0.989 561 D CA 1.408 55.462 54.000 0.090 0.000 0.827 561 D CB -0.060 40.762 40.800 0.036 0.000 0.966 561 D HN 0.522 nan 8.370 nan 0.000 0.456 562 E N -0.734 119.503 120.200 0.061 0.000 2.051 562 E HA -0.159 4.193 4.350 0.004 0.000 0.192 562 E C 1.995 178.628 176.600 0.054 0.000 0.991 562 E CA 0.487 56.914 56.400 0.046 0.000 0.799 562 E CB -0.100 29.616 29.700 0.027 0.000 0.748 562 E HN 0.215 nan 8.360 nan 0.000 0.449 563 L N 0.482 121.751 121.223 0.075 0.000 1.989 563 L HA -0.187 4.156 4.340 0.004 0.000 0.211 563 L C 2.099 179.036 176.870 0.111 0.000 1.071 563 L CA 1.674 56.564 54.840 0.083 0.000 0.749 563 L CB -0.842 41.280 42.059 0.105 0.000 0.890 563 L HN 0.123 nan 8.230 nan 0.000 0.431 564 F N 0.527 120.484 119.950 0.012 0.000 2.120 564 F HA -0.280 4.249 4.527 0.003 0.000 0.300 564 F C 2.814 178.589 175.800 -0.040 0.000 1.095 564 F CA 2.180 60.173 58.000 -0.012 0.000 1.249 564 F CB -0.409 38.595 39.000 0.007 0.000 0.995 564 F HN 0.129 nan 8.300 nan 0.000 0.480 565 R N -0.133 120.322 120.500 -0.074 0.000 2.081 565 R HA -0.158 4.185 4.340 0.004 0.000 0.235 565 R C 2.289 178.485 176.300 -0.173 0.000 1.131 565 R CA 1.326 57.327 56.100 -0.165 0.000 0.960 565 R CB -0.523 29.750 30.300 -0.045 0.000 0.856 565 R HN 0.326 nan 8.270 nan 0.000 0.436 566 L N 1.101 122.266 121.223 -0.098 0.000 1.994 566 L HA -0.163 4.179 4.340 0.004 0.000 0.208 566 L C 2.204 179.012 176.870 -0.103 0.000 1.071 566 L CA 1.777 56.571 54.840 -0.076 0.000 0.745 566 L CB -0.864 41.174 42.059 -0.036 0.000 0.892 566 L HN 0.324 nan 8.230 nan 0.000 0.431 567 I N -0.681 119.820 120.570 -0.116 0.000 2.248 567 I HA -0.329 3.843 4.170 0.004 0.000 0.248 567 I C 2.426 178.464 176.117 -0.133 0.000 1.107 567 I CA 1.243 62.483 61.300 -0.100 0.000 1.373 567 I CB -0.313 37.650 38.000 -0.062 0.000 1.055 567 I HN 0.209 nan 8.210 nan 0.000 0.418 568 S N 0.473 115.939 115.700 -0.391 0.000 2.442 568 S HA -0.087 4.385 4.470 0.004 0.000 0.236 568 S C 2.011 176.484 174.600 -0.211 0.000 1.007 568 S CA 1.189 59.122 58.200 -0.446 0.000 0.965 568 S CB -0.173 62.649 63.200 -0.630 0.000 0.773 568 S HN 0.564 nan 8.310 nan 0.000 0.504 569 A N 0.682 123.420 122.820 -0.136 0.000 2.208 569 A HA 0.075 4.397 4.320 0.004 0.000 0.209 569 A C 0.793 178.363 177.584 -0.023 0.000 1.161 569 A CA 0.027 52.018 52.037 -0.076 0.000 0.782 569 A CB -0.032 18.927 19.000 -0.069 0.000 0.816 569 A HN 0.316 nan 8.150 nan 0.000 0.477 570 D N 0.374 120.786 120.400 0.021 0.000 2.343 570 D HA 0.191 4.834 4.640 0.004 0.000 0.255 570 D C -1.837 174.532 176.300 0.115 0.000 1.187 570 D CA -1.654 52.373 54.000 0.045 0.000 0.875 570 D CB 1.335 42.132 40.800 -0.006 0.000 1.136 570 D HN 0.026 nan 8.370 nan 0.000 0.469 571 P HA 0.024 nan 4.420 nan 0.000 0.234 571 P C 0.776 178.146 177.300 0.116 0.000 1.167 571 P CA 0.538 63.684 63.100 0.077 0.000 0.763 571 P CB 0.239 31.961 31.700 0.037 0.000 0.835 572 R N -0.775 119.792 120.500 0.111 0.000 2.319 572 R HA 0.066 4.408 4.340 0.004 0.000 0.204 572 R C 0.673 177.134 176.300 0.268 0.000 0.954 572 R CA 0.187 56.359 56.100 0.120 0.000 1.066 572 R CB -0.479 29.847 30.300 0.043 0.000 0.991 572 R HN 0.553 nan 8.270 nan 0.000 0.486 573 H N -2.316 116.847 119.070 0.156 0.000 3.017 573 H HA 0.360 4.918 4.556 0.003 0.000 0.346 573 H C -1.267 174.123 175.328 0.104 0.000 1.286 573 H CA -1.436 54.729 56.048 0.194 0.000 1.120 573 H CB 1.200 31.192 29.762 0.383 0.000 1.860 573 H HN -0.096 nan 8.280 nan 0.000 0.542 574 Q N -0.198 119.674 119.800 0.121 0.000 2.615 574 Q HA 0.353 4.695 4.340 0.004 0.000 0.298 574 Q C -1.051 174.950 176.000 0.002 0.000 1.023 574 Q CA -1.118 54.685 55.803 0.000 0.000 0.768 574 Q CB 2.233 30.991 28.738 0.033 0.000 1.500 574 Q HN 0.878 nan 8.270 nan 0.000 0.441 575 E N 0.079 120.279 120.200 -0.001 0.000 2.389 575 E HA -0.186 4.167 4.350 0.004 0.000 0.243 575 E C -0.800 175.836 176.600 0.061 0.000 1.154 575 E CA 0.527 56.952 56.400 0.041 0.000 0.723 575 E CB -1.609 28.141 29.700 0.084 0.000 1.261 575 E HN 0.441 nan 8.360 nan 0.000 0.390 576 I N 1.156 121.716 120.570 -0.017 0.000 2.471 576 I HA 0.208 4.380 4.170 0.004 0.000 0.286 576 I C 0.038 176.227 176.117 0.121 0.000 1.079 576 I CA -0.256 61.045 61.300 0.002 0.000 1.398 576 I CB 0.526 38.372 38.000 -0.258 0.000 1.403 576 I HN 0.090 nan 8.210 nan 0.000 0.530 577 L N 7.218 128.585 121.223 0.241 0.000 2.516 577 L HA 0.584 4.926 4.340 0.004 0.000 0.267 577 L C -0.203 176.841 176.870 0.289 0.000 0.957 577 L CA -0.254 54.717 54.840 0.219 0.000 0.860 577 L CB 1.555 43.709 42.059 0.157 0.000 1.265 577 L HN 0.636 nan 8.230 nan 0.000 0.403 578 A N 3.485 126.449 122.820 0.241 0.000 2.511 578 A HA 0.216 4.538 4.320 0.004 0.000 0.242 578 A C 0.459 178.137 177.584 0.157 0.000 1.069 578 A CA 0.341 52.476 52.037 0.163 0.000 0.763 578 A CB -0.175 18.806 19.000 -0.032 0.000 1.001 578 A HN 0.868 nan 8.150 nan 0.000 0.498 579 F N 1.856 121.841 119.950 0.058 0.000 2.179 579 F HA 0.168 4.697 4.527 0.003 0.000 0.292 579 F C 0.445 176.250 175.800 0.008 0.000 1.089 579 F CA 1.495 59.511 58.000 0.026 0.000 1.295 579 F CB 0.288 39.294 39.000 0.010 0.000 1.041 579 F HN 0.692 nan 8.300 nan 0.000 0.487 580 D N -0.226 120.064 120.400 -0.182 0.000 2.710 580 D HA 0.349 4.991 4.640 0.004 0.000 0.276 580 D C -2.029 174.225 176.300 -0.076 0.000 1.267 580 D CA -0.524 53.298 54.000 -0.296 0.000 0.772 580 D CB 1.358 41.873 40.800 -0.475 0.000 1.299 580 D HN 0.153 nan 8.370 nan 0.000 0.421 581 L N 0.328 121.502 121.223 -0.082 0.000 2.491 581 L HA 0.567 4.909 4.340 0.004 0.000 0.267 581 L C -1.568 175.289 176.870 -0.022 0.000 0.971 581 L CA -0.087 54.727 54.840 -0.043 0.000 0.857 581 L CB 1.450 43.467 42.059 -0.070 0.000 1.226 581 L HN 0.583 nan 8.230 nan 0.000 0.408 582 E N 4.903 125.110 120.200 0.012 0.000 2.272 582 E HA 0.733 5.085 4.350 0.004 0.000 0.269 582 E C -2.894 173.719 176.600 0.022 0.000 0.877 582 E CA -2.298 54.112 56.400 0.017 0.000 0.755 582 E CB 1.584 31.304 29.700 0.034 0.000 1.192 582 E HN 0.274 nan 8.360 nan 0.000 0.422 583 P HA 0.161 nan 4.420 nan 0.000 0.269 583 P C -0.567 176.743 177.300 0.016 0.000 1.215 583 P CA -0.076 63.034 63.100 0.016 0.000 0.780 583 P CB 0.400 32.115 31.700 0.026 0.000 0.898 584 I N -3.224 117.351 120.570 0.008 0.000 2.994 584 I HA 0.435 4.607 4.170 0.004 0.000 0.306 584 I C 0.442 176.555 176.117 -0.007 0.000 1.195 584 I CA -0.829 60.472 61.300 0.002 0.000 1.001 584 I CB 1.968 39.965 38.000 -0.005 0.000 1.244 584 I HN 0.067 nan 8.210 nan 0.000 0.437 585 T N 1.363 115.909 114.554 -0.013 0.000 2.894 585 T HA 0.380 4.732 4.350 0.004 0.000 0.258 585 T C 0.652 175.336 174.700 -0.027 0.000 1.043 585 T CA 1.100 63.190 62.100 -0.016 0.000 1.141 585 T CB -0.036 68.822 68.868 -0.017 0.000 0.873 585 T HN 0.826 nan 8.240 nan 0.000 0.449 586 A N 0.599 123.395 122.820 -0.041 0.000 2.587 586 A HA 0.683 5.005 4.320 0.004 0.000 0.293 586 A C -0.909 176.627 177.584 -0.080 0.000 1.087 586 A CA -1.030 50.974 52.037 -0.055 0.000 0.692 586 A CB 1.058 20.023 19.000 -0.059 0.000 1.291 586 A HN 0.225 nan 8.150 nan 0.000 0.407 587 R N 0.525 120.975 120.500 -0.084 0.000 2.585 587 R HA 0.108 4.451 4.340 0.004 0.000 0.275 587 R C 0.802 176.966 176.300 -0.226 0.000 1.018 587 R CA 0.057 56.089 56.100 -0.114 0.000 1.072 587 R CB 0.542 30.798 30.300 -0.073 0.000 0.953 587 R HN 0.688 nan 8.270 nan 0.000 0.419 588 R N 1.703 121.974 120.500 -0.382 0.000 2.153 588 R HA -0.005 4.337 4.340 0.004 0.000 0.218 588 R C 0.215 175.916 176.300 -0.998 0.000 1.072 588 R CA 1.073 56.722 56.100 -0.753 0.000 0.990 588 R CB 0.273 29.892 30.300 -1.135 0.000 0.889 588 R HN 0.477 nan 8.270 nan 0.000 0.452 589 F N 0.580 120.456 119.950 -0.123 0.000 2.597 589 F HA 0.286 4.815 4.527 0.004 0.000 0.336 589 F C -1.653 174.031 175.800 -0.193 0.000 1.432 589 F CA -1.827 56.069 58.000 -0.173 0.000 1.120 589 F CB 1.483 40.519 39.000 0.060 0.000 1.253 589 F HN -0.126 nan 8.300 nan 0.000 0.546 590 P HA -0.080 nan 4.420 nan 0.000 0.226 590 P C 0.168 177.407 177.300 -0.102 0.000 1.153 590 P CA 1.252 64.296 63.100 -0.093 0.000 0.777 590 P CB 0.312 31.939 31.700 -0.121 0.000 0.794 591 D N -2.186 118.064 120.400 -0.250 0.000 2.349 591 D HA 0.030 4.672 4.640 0.004 0.000 0.214 591 D C -0.119 176.137 176.300 -0.074 0.000 1.063 591 D CA 0.353 54.208 54.000 -0.241 0.000 0.847 591 D CB 0.006 40.569 40.800 -0.394 0.000 0.933 591 D HN 0.148 nan 8.370 nan 0.000 0.513 592 W N 0.930 122.267 121.300 0.062 0.000 2.424 592 W HA 0.328 4.991 4.660 0.005 0.000 0.318 592 W C 0.857 177.387 176.519 0.018 0.000 1.016 592 W CA -1.294 56.069 57.345 0.030 0.000 1.268 592 W CB 1.070 30.535 29.460 0.008 0.000 1.297 592 W HN -0.229 nan 8.180 nan 0.000 0.428 593 S N 2.266 118.099 115.700 0.220 0.000 2.370 593 S HA -0.163 4.310 4.470 0.004 0.000 0.226 593 S C 0.719 175.372 174.600 0.087 0.000 1.033 593 S CA 1.338 59.610 58.200 0.120 0.000 1.011 593 S CB -0.096 63.150 63.200 0.076 0.000 0.852 593 S HN 0.421 nan 8.310 nan 0.000 0.457 594 M N 0.372 120.006 119.600 0.056 0.000 2.522 594 M HA 0.265 4.747 4.480 0.004 0.000 0.171 594 M C -1.345 174.879 176.300 -0.126 0.000 0.944 594 M CA -0.264 55.021 55.300 -0.025 0.000 0.844 594 M CB 0.950 33.529 32.600 -0.036 0.000 2.871 594 M HN 0.007 nan 8.290 nan 0.000 0.391 595 R N 4.046 124.398 120.500 -0.247 0.000 2.265 595 R HA 0.709 5.052 4.340 0.004 0.000 0.314 595 R C -1.136 174.937 176.300 -0.379 0.000 1.053 595 R CA -0.298 55.493 56.100 -0.515 0.000 0.931 595 R CB 0.802 30.369 30.300 -1.221 0.000 1.024 595 R HN 0.855 nan 8.270 nan 0.000 0.457 596 I N 5.138 125.539 120.570 -0.282 0.000 2.365 596 I HA 0.301 4.474 4.170 0.004 0.000 0.291 596 I C -1.118 174.901 176.117 -0.163 0.000 1.004 596 I CA -0.909 60.286 61.300 -0.175 0.000 1.311 596 I CB 1.294 39.230 38.000 -0.108 0.000 1.401 596 I HN 0.466 nan 8.210 nan 0.000 0.491 597 V N 7.604 127.459 119.914 -0.097 0.000 2.350 597 V HA 0.348 4.471 4.120 0.004 0.000 0.285 597 V C 0.238 176.352 176.094 0.033 0.000 1.014 597 V CA -0.360 61.901 62.300 -0.066 0.000 0.831 597 V CB 1.179 32.950 31.823 -0.087 0.000 1.000 597 V HN 0.903 nan 8.190 nan 0.000 0.433 598 S N 5.649 121.378 115.700 0.048 0.000 2.690 598 S HA 0.462 4.934 4.470 0.004 0.000 0.285 598 S C 1.229 175.839 174.600 0.016 0.000 1.135 598 S CA -0.625 57.645 58.200 0.116 0.000 1.020 598 S CB 1.125 64.431 63.200 0.177 0.000 1.159 598 S HN 0.712 nan 8.310 nan 0.000 0.534 599 R N 0.594 121.073 120.500 -0.036 0.000 2.096 599 R HA -0.007 4.335 4.340 0.004 0.000 0.235 599 R C 2.188 178.459 176.300 -0.048 0.000 1.127 599 R CA 1.285 57.333 56.100 -0.088 0.000 0.968 599 R CB -0.587 29.623 30.300 -0.150 0.000 0.861 599 R HN 0.689 nan 8.270 nan 0.000 0.440 600 K N 1.542 121.927 120.400 -0.026 0.000 2.025 600 K HA -0.205 4.117 4.320 0.004 0.000 0.207 600 K C 2.137 178.727 176.600 -0.017 0.000 1.049 600 K CA 1.798 58.074 56.287 -0.019 0.000 0.933 600 K CB 0.008 32.502 32.500 -0.010 0.000 0.714 600 K HN 0.307 nan 8.250 nan 0.000 0.438 601 E N 0.284 120.475 120.200 -0.015 0.000 2.106 601 E HA -0.183 4.170 4.350 0.004 0.000 0.192 601 E C 2.031 178.621 176.600 -0.017 0.000 0.984 601 E CA 0.613 57.003 56.400 -0.016 0.000 0.806 601 E CB 0.020 29.705 29.700 -0.024 0.000 0.750 601 E HN 0.221 nan 8.360 nan 0.000 0.458 602 L N 1.509 122.719 121.223 -0.022 0.000 2.093 602 L HA -0.125 4.217 4.340 0.004 0.000 0.208 602 L C 2.466 179.323 176.870 -0.022 0.000 1.085 602 L CA 1.812 56.639 54.840 -0.023 0.000 0.755 602 L CB -0.508 41.531 42.059 -0.032 0.000 0.904 602 L HN 0.058 nan 8.230 nan 0.000 0.435 603 R N -0.643 119.842 120.500 -0.025 0.000 2.092 603 R HA -0.093 4.249 4.340 0.004 0.000 0.231 603 R C 2.078 178.370 176.300 -0.014 0.000 1.119 603 R CA 1.310 57.397 56.100 -0.022 0.000 0.970 603 R CB -0.330 29.955 30.300 -0.026 0.000 0.864 603 R HN 0.391 nan 8.270 nan 0.000 0.440 604 A N 0.715 123.529 122.820 -0.010 0.000 1.929 604 A HA -0.020 4.302 4.320 0.004 0.000 0.216 604 A C 2.063 179.648 177.584 0.002 0.000 1.176 604 A CA 0.954 52.989 52.037 -0.004 0.000 0.628 604 A CB -0.208 18.791 19.000 -0.003 0.000 0.816 604 A HN 0.374 nan 8.150 nan 0.000 0.444 605 L N -2.294 118.931 121.223 0.002 0.000 2.357 605 L HA 0.255 4.598 4.340 0.004 0.000 0.211 605 L C 1.196 178.072 176.870 0.010 0.000 1.075 605 L CA 0.780 55.627 54.840 0.011 0.000 0.830 605 L CB 0.215 42.284 42.059 0.017 0.000 0.996 605 L HN 0.355 nan 8.230 nan 0.000 0.467 606 A N -0.597 122.223 122.820 0.000 0.000 3.453 606 A HA 0.359 4.681 4.320 0.004 0.000 0.262 606 A C -1.973 175.603 177.584 -0.013 0.000 1.026 606 A CA -0.686 51.349 52.037 -0.004 0.000 0.938 606 A CB -0.058 18.939 19.000 -0.004 0.000 1.246 606 A HN -0.084 nan 8.150 nan 0.000 0.546 607 P HA -0.211 nan 4.420 nan 0.000 0.216 607 P C 0.724 178.013 177.300 -0.019 0.000 1.150 607 P CA 1.683 64.773 63.100 -0.016 0.000 0.837 607 P CB 0.060 31.753 31.700 -0.012 0.000 0.786 608 D N -0.150 120.240 120.400 -0.018 0.000 2.310 608 D HA -0.107 4.535 4.640 0.004 0.000 0.212 608 D C 1.654 177.937 176.300 -0.028 0.000 0.965 608 D CA 0.826 54.814 54.000 -0.020 0.000 0.879 608 D CB -0.600 40.189 40.800 -0.017 0.000 0.921 608 D HN 0.304 nan 8.370 nan 0.000 0.510 609 L N 0.369 121.573 121.223 -0.032 0.000 3.016 609 L HA 0.152 4.495 4.340 0.004 0.000 0.267 609 L C 1.853 178.696 176.870 -0.045 0.000 1.182 609 L CA -0.142 54.672 54.840 -0.043 0.000 0.997 609 L CB 0.221 42.251 42.059 -0.049 0.000 1.354 609 L HN -0.063 nan 8.230 nan 0.000 0.569 610 E N 0.772 120.949 120.200 -0.039 0.000 2.331 610 E HA -0.279 4.073 4.350 0.004 0.000 0.199 610 E C 1.999 178.571 176.600 -0.046 0.000 1.008 610 E CA 0.991 57.366 56.400 -0.042 0.000 0.843 610 E CB -0.147 29.529 29.700 -0.040 0.000 0.761 610 E HN 0.400 nan 8.360 nan 0.000 0.507 611 R N 0.938 121.412 120.500 -0.044 0.000 2.297 611 R HA 0.138 4.480 4.340 0.004 0.000 0.197 611 R C 0.508 176.774 176.300 -0.057 0.000 0.943 611 R CA 0.222 56.299 56.100 -0.038 0.000 1.038 611 R CB -0.168 30.113 30.300 -0.033 0.000 0.957 611 R HN 0.208 nan 8.270 nan 0.000 0.484 612 L N 1.941 123.120 121.223 -0.072 0.000 3.737 612 L HA -0.262 4.080 4.340 0.004 0.000 0.418 612 L C -0.135 176.629 176.870 -0.176 0.000 1.216 612 L CA 0.656 55.438 54.840 -0.097 0.000 0.915 612 L CB -1.456 40.575 42.059 -0.048 0.000 1.834 612 L HN 0.451 nan 8.230 nan 0.000 0.943 613 D N -1.067 119.240 120.400 -0.155 0.000 2.348 613 D HA 0.127 4.770 4.640 0.004 0.000 0.211 613 D C 1.023 177.251 176.300 -0.120 0.000 0.998 613 D CA -0.263 53.630 54.000 -0.178 0.000 0.873 613 D CB 0.125 40.852 40.800 -0.122 0.000 0.925 613 D HN 0.187 nan 8.370 nan 0.000 0.524 614 L N 0.988 122.143 121.223 -0.114 0.000 3.677 614 L HA -0.212 4.130 4.340 0.004 0.000 0.464 614 L C 1.358 178.195 176.870 -0.054 0.000 1.278 614 L CA 0.728 55.499 54.840 -0.116 0.000 0.806 614 L CB -2.836 39.148 42.059 -0.125 0.000 1.610 614 L HN 0.340 nan 8.230 nan 0.000 0.867 615 S N -2.567 113.105 115.700 -0.046 0.000 2.475 615 S HA 0.274 4.746 4.470 0.004 0.000 0.224 615 S C 1.187 175.785 174.600 -0.005 0.000 1.042 615 S CA 0.286 58.477 58.200 -0.015 0.000 0.935 615 S CB 0.174 63.363 63.200 -0.019 0.000 0.801 615 S HN 0.725 nan 8.310 nan 0.000 0.509 616 G N 3.187 111.973 108.800 -0.023 0.000 2.432 616 G HA2 0.382 4.345 3.960 0.004 0.000 0.239 616 G HA3 0.382 4.345 3.960 0.004 0.000 0.239 616 G C -1.153 173.750 174.900 0.004 0.000 1.291 616 G CA -0.878 44.213 45.100 -0.015 0.000 0.863 616 G HN 0.296 nan 8.290 nan 0.000 0.560 617 P HA -0.056 nan 4.420 nan 0.000 0.222 617 P C 0.813 178.150 177.300 0.061 0.000 1.147 617 P CA 1.121 64.265 63.100 0.074 0.000 0.790 617 P CB 0.479 32.215 31.700 0.060 0.000 0.780 618 E N -0.677 119.524 120.200 0.002 0.000 2.481 618 E HA 0.007 4.359 4.350 0.004 0.000 0.198 618 E C 0.770 177.314 176.600 -0.093 0.000 1.027 618 E CA -0.099 56.285 56.400 -0.026 0.000 0.900 618 E CB -0.120 29.574 29.700 -0.011 0.000 0.993 618 E HN 0.196 nan 8.360 nan 0.000 0.482 619 D N 1.122 121.442 120.400 -0.133 0.000 2.123 619 D HA -0.144 4.498 4.640 0.004 0.000 0.196 619 D C 1.995 178.131 176.300 -0.273 0.000 0.992 619 D CA 0.918 54.813 54.000 -0.175 0.000 0.833 619 D CB -0.093 40.600 40.800 -0.178 0.000 0.954 619 D HN 0.027 nan 8.370 nan 0.000 0.455 620 V N 1.022 120.650 119.914 -0.476 0.000 2.427 620 V HA -0.173 3.949 4.120 0.004 0.000 0.248 620 V C 2.425 178.181 176.094 -0.564 0.000 1.051 620 V CA 1.589 63.496 62.300 -0.654 0.000 1.048 620 V CB -0.683 30.451 31.823 -1.150 0.000 0.666 620 V HN 0.198 nan 8.190 nan 0.000 0.456 621 A N -0.293 122.337 122.820 -0.317 0.000 1.930 621 A HA -0.200 4.122 4.320 0.004 0.000 0.217 621 A C 2.178 179.729 177.584 -0.055 0.000 1.175 621 A CA 1.721 53.675 52.037 -0.139 0.000 0.627 621 A CB -0.323 18.648 19.000 -0.050 0.000 0.815 621 A HN 0.620 nan 8.150 nan 0.000 0.443 622 E N -0.090 120.066 120.200 -0.073 0.000 2.051 622 E HA -0.053 4.299 4.350 0.004 0.000 0.189 622 E C 1.952 178.565 176.600 0.022 0.000 0.979 622 E CA 0.907 57.297 56.400 -0.017 0.000 0.803 622 E CB -0.279 29.402 29.700 -0.032 0.000 0.761 622 E HN 0.584 nan 8.360 nan 0.000 0.451 623 L N 0.783 121.999 121.223 -0.013 0.000 2.079 623 L HA -0.233 4.109 4.340 0.004 0.000 0.210 623 L C 2.504 179.514 176.870 0.234 0.000 1.081 623 L CA 1.104 55.980 54.840 0.060 0.000 0.752 623 L CB -0.644 41.416 42.059 0.001 0.000 0.896 623 L HN 0.213 nan 8.230 nan 0.000 0.433 624 H N 0.372 119.512 119.070 0.117 0.000 2.293 624 H HA -0.152 4.406 4.556 0.004 0.000 0.300 624 H C 2.382 177.846 175.328 0.226 0.000 1.082 624 H CA 1.917 58.124 56.048 0.265 0.000 1.308 624 H CB -0.263 29.613 29.762 0.191 0.000 1.375 624 H HN 0.338 nan 8.280 nan 0.000 0.495 625 R N 0.416 121.064 120.500 0.246 0.000 2.092 625 R HA -0.073 4.270 4.340 0.004 0.000 0.231 625 R C 2.197 178.585 176.300 0.146 0.000 1.119 625 R CA 1.901 58.091 56.100 0.150 0.000 0.970 625 R CB -1.338 29.015 30.300 0.087 0.000 0.864 625 R HN 0.398 nan 8.270 nan 0.000 0.440 626 T N -0.788 113.846 114.554 0.135 0.000 2.867 626 T HA 0.007 4.360 4.350 0.004 0.000 0.268 626 T C 1.853 176.644 174.700 0.151 0.000 1.057 626 T CA 1.069 63.236 62.100 0.112 0.000 1.136 626 T CB -0.197 68.714 68.868 0.073 0.000 0.874 626 T HN 0.129 nan 8.240 nan 0.000 0.466 627 I N 1.963 122.659 120.570 0.210 0.000 2.480 627 I HA 0.188 4.360 4.170 0.004 0.000 0.251 627 I C 3.118 179.500 176.117 0.442 0.000 1.124 627 I CA 0.872 62.323 61.300 0.252 0.000 1.444 627 I CB -1.714 36.391 38.000 0.174 0.000 1.098 627 I HN 0.360 nan 8.210 nan 0.000 0.428 628 A N 1.235 124.346 122.820 0.486 0.000 1.933 628 A HA -0.085 4.237 4.320 0.004 0.000 0.218 628 A C 2.466 180.178 177.584 0.213 0.000 1.175 628 A CA 1.763 54.032 52.037 0.387 0.000 0.628 628 A CB -0.659 18.443 19.000 0.170 0.000 0.814 628 A HN 0.388 nan 8.150 nan 0.000 0.444 629 A N 0.106 123.029 122.820 0.172 0.000 2.172 629 A HA 0.016 4.339 4.320 0.004 0.000 0.216 629 A C 2.225 179.891 177.584 0.136 0.000 1.154 629 A CA 1.726 53.832 52.037 0.114 0.000 0.701 629 A CB -0.748 18.303 19.000 0.085 0.000 0.789 629 A HN 0.989 nan 8.150 nan 0.000 0.465 630 S N -0.957 114.868 115.700 0.208 0.000 2.607 630 S HA 0.158 4.631 4.470 0.004 0.000 0.224 630 S C 0.705 175.485 174.600 0.300 0.000 0.969 630 S CA 0.025 58.359 58.200 0.223 0.000 0.927 630 S CB -0.719 62.604 63.200 0.205 0.000 0.772 630 S HN 0.398 nan 8.310 nan 0.000 0.533 631 L N 0.000 121.382 121.223 0.265 0.000 2.949 631 L HA 0.000 4.342 4.340 0.004 0.000 0.249 631 L CA 0.000 54.956 54.840 0.193 0.000 0.813 631 L CB 0.000 41.978 42.059 -0.134 0.000 0.961 631 L HN 0.000 nan 8.230 nan 0.000 0.502