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 1oak_1_A DATA FIRST_RESID 507 DATA SEQUENCE MYcSRLLDLV FLLDGSSRLS EAEFEVLKAF VVDMMERLRI SQKWVRVAVV DATA SEQUENCE EYHDGSHAYI GLKDRKRPSE LRRIASQVKY AGSQVASTSE VLKYTLFQIF DATA SEQUENCE SKIDRPEASR IALLLMASQE PQRMSRNFVR YVQGLKKKKV IVIPVGIGPH DATA SEQUENCE ANLKQIRLIE KQAPENKAFV LSSVDELEQQ RDEIVSYLcD LAPEAP 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 507 M HA 0.000 nan 4.480 nan 0.000 0.227 507 M C 0.000 176.385 176.300 0.142 0.000 1.140 507 M CA 0.000 55.348 55.300 0.080 0.000 0.988 507 M CB 0.000 32.639 32.600 0.066 0.000 1.302 508 Y N 0.686 120.970 120.300 -0.027 0.000 2.545 508 Y HA 0.621 5.171 4.550 -0.000 0.000 0.348 508 Y C -1.484 174.391 175.900 -0.041 0.000 1.002 508 Y CA -1.228 56.849 58.100 -0.039 0.000 1.039 508 Y CB 2.154 40.580 38.460 -0.058 0.000 1.271 508 Y HN 0.480 nan 8.280 nan 0.000 0.467 509 c N 3.991 122.339 118.600 -0.421 0.000 2.271 509 c HA 0.596 5.166 4.570 -0.000 0.000 0.323 509 c C -0.389 173.511 174.090 -0.316 0.000 1.245 509 c CA -0.242 55.922 56.329 -0.276 0.000 1.548 509 c CB -0.822 41.569 42.510 -0.199 0.000 2.214 509 c HN 0.722 nan 8.230 nan 0.000 0.477 510 S N 6.582 122.217 115.700 -0.109 0.000 2.328 510 S HA 0.599 5.069 4.470 -0.000 0.000 0.204 510 S C -0.176 174.546 174.600 0.202 0.000 1.475 510 S CA -0.414 57.692 58.200 -0.157 0.000 1.148 510 S CB -0.447 62.536 63.200 -0.362 0.000 1.077 510 S HN 0.904 nan 8.310 nan 0.000 0.479 511 R N 1.334 122.052 120.500 0.364 0.000 2.810 511 R HA 0.483 4.823 4.340 -0.000 0.000 0.266 511 R C -1.282 175.194 176.300 0.293 0.000 1.061 511 R CA -1.022 55.300 56.100 0.370 0.000 0.943 511 R CB 0.956 31.345 30.300 0.148 0.000 1.237 511 R HN 0.316 nan 8.270 nan 0.000 0.459 512 L N 2.469 123.756 121.223 0.106 0.000 2.295 512 L HA 0.447 4.786 4.340 -0.000 0.000 0.288 512 L C -0.782 176.095 176.870 0.013 0.000 1.079 512 L CA -0.282 54.565 54.840 0.012 0.000 0.830 512 L CB 0.506 42.523 42.059 -0.071 0.000 1.200 512 L HN 0.266 nan 8.230 nan 0.000 0.438 513 L N 2.868 124.109 121.223 0.030 0.000 2.506 513 L HA 0.591 4.931 4.340 -0.000 0.000 0.257 513 L C -1.719 175.167 176.870 0.026 0.000 0.964 513 L CA -0.204 54.642 54.840 0.009 0.000 0.836 513 L CB 2.563 44.621 42.059 -0.001 0.000 1.384 513 L HN 0.243 nan 8.230 nan 0.000 0.410 514 D N 3.746 124.162 120.400 0.027 0.000 2.446 514 D HA 0.436 5.076 4.640 -0.000 0.000 0.251 514 D C -1.227 175.119 176.300 0.077 0.000 1.137 514 D CA 0.125 54.177 54.000 0.086 0.000 0.890 514 D CB 1.533 42.432 40.800 0.165 0.000 1.071 514 D HN 0.403 nan 8.370 nan 0.000 0.528 515 L N 3.188 124.417 121.223 0.011 0.000 2.272 515 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 515 L C -1.079 175.717 176.870 -0.124 0.000 1.032 515 L CA -0.643 54.127 54.840 -0.116 0.000 0.810 515 L CB 1.565 43.455 42.059 -0.282 0.000 1.205 515 L HN 0.064 nan 8.230 nan 0.000 0.422 516 V N 6.424 126.288 119.914 -0.084 0.000 2.328 516 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 516 V C -0.314 175.765 176.094 -0.024 0.000 1.021 516 V CA -0.385 61.920 62.300 0.009 0.000 0.838 516 V CB 0.627 32.504 31.823 0.090 0.000 0.999 516 V HN 0.483 nan 8.190 nan 0.000 0.447 517 F N 5.512 125.544 119.950 0.136 0.000 2.421 517 F HA 0.463 4.990 4.527 -0.000 0.000 0.358 517 F C 0.322 176.245 175.800 0.204 0.000 1.115 517 F CA -0.304 57.790 58.000 0.156 0.000 1.160 517 F CB 0.744 39.814 39.000 0.116 0.000 1.123 517 F HN 0.224 nan 8.300 nan 0.000 0.508 518 L N 5.999 127.463 121.223 0.403 0.000 2.295 518 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 518 L C -0.774 176.433 176.870 0.562 0.000 1.018 518 L CA -0.506 54.596 54.840 0.436 0.000 0.841 518 L CB 0.989 43.220 42.059 0.287 0.000 1.218 518 L HN 0.484 nan 8.230 nan 0.000 0.424 519 L N 2.633 124.158 121.223 0.503 0.000 2.264 519 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 519 L C 0.281 177.131 176.870 -0.034 0.000 1.044 519 L CA -0.669 54.368 54.840 0.328 0.000 0.807 519 L CB 1.253 43.488 42.059 0.294 0.000 1.192 519 L HN 0.483 nan 8.230 nan 0.000 0.425 520 D N 3.067 123.358 120.400 -0.182 0.000 2.472 520 D HA 0.019 4.659 4.640 -0.000 0.000 0.248 520 D C 0.707 176.858 176.300 -0.249 0.000 1.174 520 D CA 0.246 53.891 54.000 -0.593 0.000 0.883 520 D CB 1.514 42.238 40.800 -0.127 0.000 1.149 520 D HN 0.708 nan 8.370 nan 0.000 0.488 521 G N 2.550 111.104 108.800 -0.410 0.000 4.125 521 G HA2 0.254 4.213 3.960 -0.000 0.000 0.301 521 G HA3 0.254 4.213 3.960 -0.000 0.000 0.301 521 G C 0.203 174.920 174.900 -0.305 0.000 1.273 521 G CA -0.193 44.727 45.100 -0.300 0.000 1.095 521 G HN 0.459 nan 8.290 nan 0.000 0.582 522 S N -1.008 114.559 115.700 -0.222 0.000 2.638 522 S HA 0.459 4.929 4.470 -0.000 0.000 0.298 522 S C 1.500 176.030 174.600 -0.117 0.000 1.111 522 S CA 0.302 58.411 58.200 -0.150 0.000 1.027 522 S CB 1.810 64.972 63.200 -0.062 0.000 1.064 522 S HN 0.354 nan 8.310 nan 0.000 0.525 523 S N 0.984 116.635 115.700 -0.080 0.000 2.537 523 S HA -0.049 4.421 4.470 -0.000 0.000 0.240 523 S C 1.538 176.184 174.600 0.078 0.000 0.981 523 S CA 0.019 58.229 58.200 0.016 0.000 0.948 523 S CB -0.461 62.742 63.200 0.005 0.000 0.759 523 S HN 0.660 nan 8.310 nan 0.000 0.531 524 R N 0.622 121.159 120.500 0.062 0.000 2.241 524 R HA 0.209 4.549 4.340 -0.000 0.000 0.224 524 R C 0.330 176.716 176.300 0.142 0.000 1.101 524 R CA 0.436 56.604 56.100 0.114 0.000 0.995 524 R CB -0.513 29.859 30.300 0.120 0.000 0.870 524 R HN 0.459 nan 8.270 nan 0.000 0.463 525 L N 1.768 123.089 121.223 0.163 0.000 2.305 525 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 525 L C 0.517 177.544 176.870 0.261 0.000 1.013 525 L CA -0.497 54.469 54.840 0.211 0.000 0.819 525 L CB 1.859 44.094 42.059 0.293 0.000 1.227 525 L HN 0.062 nan 8.230 nan 0.000 0.417 526 S N 1.347 117.124 115.700 0.128 0.000 2.596 526 S HA -0.012 4.458 4.470 -0.000 0.000 0.260 526 S C 1.042 175.486 174.600 -0.259 0.000 1.336 526 S CA -0.116 58.083 58.200 -0.002 0.000 0.993 526 S CB 1.080 64.263 63.200 -0.028 0.000 0.923 526 S HN 0.805 nan 8.310 nan 0.000 0.567 527 E N 0.956 120.762 120.200 -0.656 0.000 2.085 527 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 527 E C 2.062 178.452 176.600 -0.350 0.000 0.994 527 E CA 1.255 57.037 56.400 -1.030 0.000 0.801 527 E CB -0.632 28.623 29.700 -0.742 0.000 0.743 527 E HN 0.818 nan 8.360 nan 0.000 0.453 528 A N 0.944 123.649 122.820 -0.192 0.000 1.930 528 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 528 A C 1.928 179.496 177.584 -0.027 0.000 1.175 528 A CA 1.470 53.457 52.037 -0.083 0.000 0.627 528 A CB -0.413 18.549 19.000 -0.064 0.000 0.815 528 A HN 0.336 nan 8.150 nan 0.000 0.443 529 E N -1.549 118.651 120.200 -0.000 0.000 2.150 529 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 529 E C 1.611 178.276 176.600 0.109 0.000 0.985 529 E CA 1.007 57.435 56.400 0.048 0.000 0.814 529 E CB -0.197 29.544 29.700 0.068 0.000 0.752 529 E HN 0.675 nan 8.360 nan 0.000 0.466 530 F N 1.767 121.715 119.950 -0.003 0.000 2.407 530 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 530 F C 2.004 177.818 175.800 0.023 0.000 1.097 530 F CA 0.938 58.979 58.000 0.068 0.000 1.422 530 F CB 0.323 39.464 39.000 0.235 0.000 1.067 530 F HN -0.117 nan 8.300 nan 0.000 0.539 531 E N -0.177 120.039 120.200 0.026 0.000 2.158 531 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 531 E C 2.545 179.092 176.600 -0.089 0.000 0.982 531 E CA 0.941 57.307 56.400 -0.058 0.000 0.823 531 E CB -0.565 29.120 29.700 -0.025 0.000 0.766 531 E HN 0.282 nan 8.360 nan 0.000 0.468 532 V N 1.465 121.347 119.914 -0.053 0.000 2.427 532 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 532 V C 2.425 178.494 176.094 -0.041 0.000 1.051 532 V CA 1.185 63.464 62.300 -0.036 0.000 1.048 532 V CB -0.462 31.348 31.823 -0.023 0.000 0.666 532 V HN 0.166 nan 8.190 nan 0.000 0.456 533 L N 0.505 121.672 121.223 -0.093 0.000 1.976 533 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 533 L C 2.420 179.218 176.870 -0.119 0.000 1.071 533 L CA 2.030 56.811 54.840 -0.098 0.000 0.746 533 L CB -0.798 41.158 42.059 -0.172 0.000 0.890 533 L HN 0.207 nan 8.230 nan 0.000 0.432 534 K N -0.469 119.732 120.400 -0.331 0.000 2.160 534 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 534 K C 2.043 178.529 176.600 -0.191 0.000 1.047 534 K CA 1.384 57.478 56.287 -0.323 0.000 0.930 534 K CB -0.458 31.815 32.500 -0.379 0.000 0.720 534 K HN 0.521 nan 8.250 nan 0.000 0.450 535 A N 1.225 123.978 122.820 -0.113 0.000 1.873 535 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 535 A C 2.020 179.582 177.584 -0.038 0.000 1.186 535 A CA 1.263 53.259 52.037 -0.069 0.000 0.616 535 A CB -0.750 18.232 19.000 -0.031 0.000 0.823 535 A HN 0.398 nan 8.150 nan 0.000 0.442 536 F N 1.006 120.879 119.950 -0.129 0.000 2.120 536 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 536 F C 2.101 177.817 175.800 -0.139 0.000 1.095 536 F CA 2.091 60.032 58.000 -0.099 0.000 1.249 536 F CB -0.458 38.500 39.000 -0.070 0.000 0.995 536 F HN 0.019 nan 8.300 nan 0.000 0.480 537 V N -0.116 119.627 119.914 -0.285 0.000 2.407 537 V HA -0.293 3.826 4.120 -0.000 0.000 0.248 537 V C 2.370 178.094 176.094 -0.618 0.000 1.055 537 V CA 1.728 63.641 62.300 -0.644 0.000 1.049 537 V CB -0.682 30.787 31.823 -0.591 0.000 0.662 537 V HN 0.341 nan 8.190 nan 0.000 0.455 538 V N -0.256 119.434 119.914 -0.374 0.000 2.591 538 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 538 V C 2.153 178.117 176.094 -0.217 0.000 1.053 538 V CA 1.708 63.845 62.300 -0.271 0.000 1.068 538 V CB -0.567 31.147 31.823 -0.182 0.000 0.689 538 V HN 0.516 nan 8.190 nan 0.000 0.462 539 D N -0.529 119.740 120.400 -0.219 0.000 2.178 539 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 539 D C 1.980 178.163 176.300 -0.196 0.000 0.974 539 D CA 1.162 55.064 54.000 -0.163 0.000 0.841 539 D CB -0.092 40.633 40.800 -0.125 0.000 0.953 539 D HN 0.302 nan 8.370 nan 0.000 0.478 540 M N -0.356 119.047 119.600 -0.328 0.000 2.077 540 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 540 M C 2.047 178.284 176.300 -0.104 0.000 1.070 540 M CA 1.234 56.388 55.300 -0.245 0.000 1.125 540 M CB -0.089 32.347 32.600 -0.272 0.000 1.339 540 M HN -0.075 nan 8.290 nan 0.000 0.409 541 M N -0.950 118.571 119.600 -0.131 0.000 2.267 541 M HA -0.242 4.237 4.480 -0.000 0.000 0.263 541 M C 1.638 177.913 176.300 -0.041 0.000 1.063 541 M CA 1.549 56.816 55.300 -0.054 0.000 1.090 541 M CB -0.734 31.806 32.600 -0.099 0.000 1.392 541 M HN 0.302 nan 8.290 nan 0.000 0.422 542 E N 0.274 120.445 120.200 -0.049 0.000 2.208 542 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 542 E C 1.332 177.983 176.600 0.084 0.000 0.988 542 E CA 0.654 57.063 56.400 0.015 0.000 0.828 542 E CB 0.127 29.823 29.700 -0.006 0.000 0.763 542 E HN 0.478 nan 8.360 nan 0.000 0.478 543 R N 0.157 120.657 120.500 0.001 0.000 2.466 543 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 543 R C -0.321 175.762 176.300 -0.361 0.000 0.976 543 R CA -0.060 56.035 56.100 -0.007 0.000 1.081 543 R CB 0.377 30.673 30.300 -0.007 0.000 1.215 543 R HN -0.012 nan 8.270 nan 0.000 0.546 544 L N -0.105 120.876 121.223 -0.404 0.000 2.370 544 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 544 L C 0.111 176.652 176.870 -0.548 0.000 1.002 544 L CA -1.106 53.439 54.840 -0.491 0.000 0.818 544 L CB 2.254 44.217 42.059 -0.160 0.000 1.325 544 L HN -0.070 nan 8.230 nan 0.000 0.418 545 R N 2.573 122.758 120.500 -0.525 0.000 3.701 545 R HA 0.349 4.689 4.340 -0.000 0.000 0.210 545 R C -0.452 175.844 176.300 -0.007 0.000 1.598 545 R CA -0.321 55.657 56.100 -0.203 0.000 1.427 545 R CB -0.426 29.721 30.300 -0.256 0.000 1.339 545 R HN 0.511 nan 8.270 nan 0.000 0.720 546 I N 2.194 122.778 120.570 0.024 0.000 2.769 546 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 546 I C 0.278 176.469 176.117 0.122 0.000 1.173 546 I CA 0.935 62.282 61.300 0.078 0.000 1.389 546 I CB 0.314 38.355 38.000 0.067 0.000 1.404 546 I HN 0.490 nan 8.210 nan 0.000 0.544 547 S N 4.658 120.460 115.700 0.170 0.000 2.565 547 S HA 0.172 4.642 4.470 -0.000 0.000 0.274 547 S C 0.195 174.893 174.600 0.163 0.000 1.144 547 S CA -0.731 57.588 58.200 0.197 0.000 0.849 547 S CB 1.731 65.133 63.200 0.337 0.000 1.103 547 S HN 0.563 nan 8.310 nan 0.000 0.455 548 Q N 1.256 121.122 119.800 0.110 0.000 2.437 548 Q HA 0.049 4.389 4.340 -0.000 0.000 0.210 548 Q C 0.552 176.559 176.000 0.012 0.000 0.972 548 Q CA 1.086 56.924 55.803 0.059 0.000 0.903 548 Q CB -0.103 28.660 28.738 0.042 0.000 0.967 548 Q HN 0.481 nan 8.270 nan 0.000 0.486 549 K N -2.187 118.216 120.400 0.004 0.000 2.355 549 K HA 0.090 4.409 4.320 -0.000 0.000 0.198 549 K C 0.384 176.701 176.600 -0.471 0.000 1.039 549 K CA 0.170 56.324 56.287 -0.221 0.000 1.075 549 K CB 0.487 32.838 32.500 -0.249 0.000 0.870 549 K HN 0.084 nan 8.250 nan 0.000 0.540 550 W N -1.241 120.066 121.300 0.012 0.000 4.477 550 W HA 0.318 4.978 4.660 -0.000 0.000 0.616 550 W C -0.384 176.130 176.519 -0.008 0.000 3.466 550 W CA -0.564 56.782 57.345 0.003 0.000 1.137 550 W CB -0.023 29.443 29.460 0.009 0.000 2.122 550 W HN -0.532 nan 8.180 nan 0.000 0.351 551 V N 3.022 123.108 119.914 0.286 0.000 2.348 551 V HA 0.397 4.517 4.120 -0.000 0.000 0.270 551 V C -0.192 175.970 176.094 0.112 0.000 1.037 551 V CA -0.628 61.751 62.300 0.131 0.000 0.872 551 V CB 0.308 32.163 31.823 0.054 0.000 1.002 551 V HN 0.118 nan 8.190 nan 0.000 0.464 552 R N 3.056 123.611 120.500 0.092 0.000 2.457 552 R HA 0.781 5.120 4.340 -0.000 0.000 0.284 552 R C -0.590 175.768 176.300 0.097 0.000 1.024 552 R CA -0.501 55.654 56.100 0.093 0.000 1.025 552 R CB 1.950 32.299 30.300 0.082 0.000 1.063 552 R HN 0.688 nan 8.270 nan 0.000 0.493 553 V N -1.491 118.495 119.914 0.120 0.000 2.876 553 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 553 V C -0.921 175.277 176.094 0.173 0.000 1.085 553 V CA -1.017 61.387 62.300 0.172 0.000 0.945 553 V CB 1.968 33.956 31.823 0.276 0.000 1.017 553 V HN 0.860 nan 8.190 nan 0.000 0.428 554 A N 2.639 125.587 122.820 0.212 0.000 2.449 554 A HA 0.930 5.250 4.320 -0.000 0.000 0.302 554 A C -1.146 176.618 177.584 0.301 0.000 1.048 554 A CA -0.702 51.451 52.037 0.192 0.000 0.708 554 A CB 2.163 21.224 19.000 0.102 0.000 1.274 554 A HN 1.463 nan 8.150 nan 0.000 0.410 555 V N 1.942 122.025 119.914 0.282 0.000 2.588 555 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 555 V C -0.740 175.565 176.094 0.352 0.000 1.042 555 V CA -0.456 62.038 62.300 0.322 0.000 0.877 555 V CB 1.682 33.634 31.823 0.215 0.000 0.996 555 V HN 0.769 nan 8.190 nan 0.000 0.425 556 V N 3.535 123.671 119.914 0.369 0.000 2.760 556 V HA 0.525 4.644 4.120 -0.000 0.000 0.309 556 V C -0.510 175.836 176.094 0.420 0.000 1.077 556 V CA -0.639 61.874 62.300 0.355 0.000 0.910 556 V CB 2.141 34.117 31.823 0.254 0.000 1.008 556 V HN 0.894 nan 8.190 nan 0.000 0.424 557 E N 4.103 124.583 120.200 0.466 0.000 2.166 557 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 557 E C -1.915 174.892 176.600 0.345 0.000 0.941 557 E CA -0.484 56.194 56.400 0.463 0.000 0.784 557 E CB 1.925 31.996 29.700 0.619 0.000 1.115 557 E HN 0.713 nan 8.360 nan 0.000 0.399 558 Y N 3.897 124.298 120.300 0.169 0.000 2.376 558 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 558 Y C 0.118 176.022 175.900 0.007 0.000 0.965 558 Y CA -0.693 57.387 58.100 -0.034 0.000 1.078 558 Y CB 1.009 39.436 38.460 -0.056 0.000 1.193 558 Y HN 0.516 nan 8.280 nan 0.000 0.452 559 H N 1.136 120.229 119.070 0.038 0.000 5.278 559 H HA 0.344 4.899 4.556 -0.000 0.000 0.119 559 H C -0.306 175.039 175.328 0.028 0.000 1.321 559 H CA 0.088 56.121 56.048 -0.025 0.000 0.304 559 H CB -0.130 29.579 29.762 -0.088 0.000 1.670 559 H HN 0.616 nan 8.280 nan 0.000 0.192 560 D N 0.624 121.032 120.400 0.013 0.000 2.234 560 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 560 D C 1.105 177.281 176.300 -0.208 0.000 0.962 560 D CA 1.006 54.989 54.000 -0.029 0.000 0.855 560 D CB 0.588 41.426 40.800 0.064 0.000 0.951 560 D HN 0.465 nan 8.370 nan 0.000 0.500 561 G N -0.420 108.026 108.800 -0.590 0.000 3.140 561 G HA2 0.486 4.446 3.960 -0.000 0.000 0.271 561 G HA3 0.486 4.446 3.960 -0.000 0.000 0.271 561 G C -1.057 173.289 174.900 -0.923 0.000 1.370 561 G CA -0.334 44.408 45.100 -0.596 0.000 1.014 561 G HN -0.034 nan 8.290 nan 0.000 0.541 562 S N -1.012 114.267 115.700 -0.702 0.000 2.482 562 S HA 0.485 4.955 4.470 -0.000 0.000 0.303 562 S C -1.267 173.020 174.600 -0.521 0.000 1.091 562 S CA -0.499 57.316 58.200 -0.641 0.000 1.057 562 S CB 1.353 63.960 63.200 -0.988 0.000 1.031 562 S HN 0.551 nan 8.310 nan 0.000 0.485 563 H N 1.240 120.212 119.070 -0.163 0.000 2.673 563 H HA 0.494 5.050 4.556 -0.000 0.000 0.293 563 H C -0.061 175.103 175.328 -0.274 0.000 1.065 563 H CA -0.444 55.472 56.048 -0.221 0.000 1.236 563 H CB 0.792 30.441 29.762 -0.187 0.000 1.389 563 H HN 0.755 nan 8.280 nan 0.000 0.481 564 A N 3.904 126.658 122.820 -0.110 0.000 2.437 564 A HA 0.112 4.432 4.320 -0.000 0.000 0.303 564 A C -0.217 177.346 177.584 -0.033 0.000 1.324 564 A CA -0.240 51.805 52.037 0.012 0.000 0.983 564 A CB -0.263 18.805 19.000 0.113 0.000 1.142 564 A HN 0.802 nan 8.150 nan 0.000 0.541 565 Y N 2.468 122.844 120.300 0.127 0.000 2.347 565 Y HA 0.263 4.813 4.550 -0.000 0.000 0.294 565 Y C 0.672 176.622 175.900 0.083 0.000 1.117 565 Y CA 0.776 58.932 58.100 0.094 0.000 1.184 565 Y CB 0.271 38.783 38.460 0.086 0.000 1.047 565 Y HN 0.480 nan 8.280 nan 0.000 0.546 566 I N -0.397 120.324 120.570 0.251 0.000 2.582 566 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 566 I C 0.046 176.248 176.117 0.141 0.000 1.066 566 I CA -0.907 60.495 61.300 0.171 0.000 1.053 566 I CB 2.073 40.169 38.000 0.160 0.000 1.241 566 I HN -0.052 nan 8.210 nan 0.000 0.421 567 G N 4.365 113.225 108.800 0.100 0.000 2.420 567 G HA2 0.552 4.512 3.960 -0.000 0.000 0.331 567 G HA3 0.552 4.512 3.960 -0.000 0.000 0.331 567 G C 0.531 175.464 174.900 0.056 0.000 1.168 567 G CA -0.582 44.557 45.100 0.066 0.000 0.936 567 G HN 0.656 nan 8.290 nan 0.000 0.479 568 L N 0.290 121.531 121.223 0.030 0.000 2.187 568 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 568 L C 2.601 179.497 176.870 0.044 0.000 1.100 568 L CA 1.143 56.008 54.840 0.043 0.000 0.765 568 L CB -0.070 42.008 42.059 0.032 0.000 0.904 568 L HN 0.498 nan 8.230 nan 0.000 0.437 569 K N -0.756 119.663 120.400 0.031 0.000 2.393 569 K HA 0.036 4.355 4.320 -0.000 0.000 0.193 569 K C -0.194 176.428 176.600 0.037 0.000 1.026 569 K CA -0.176 56.130 56.287 0.031 0.000 1.064 569 K CB 0.142 32.653 32.500 0.019 0.000 0.833 569 K HN 0.171 nan 8.250 nan 0.000 0.521 570 D N 2.061 122.489 120.400 0.046 0.000 2.451 570 D HA -0.027 4.613 4.640 -0.000 0.000 0.254 570 D C -0.171 176.159 176.300 0.049 0.000 1.204 570 D CA 0.631 54.661 54.000 0.050 0.000 0.896 570 D CB 0.415 41.252 40.800 0.062 0.000 1.136 570 D HN -0.102 nan 8.370 nan 0.000 0.499 571 R N 3.150 123.676 120.500 0.043 0.000 2.565 571 R HA 0.233 4.573 4.340 -0.000 0.000 0.286 571 R C -0.018 176.307 176.300 0.041 0.000 1.256 571 R CA -0.227 55.899 56.100 0.042 0.000 1.238 571 R CB 0.389 30.710 30.300 0.036 0.000 1.153 571 R HN 0.221 nan 8.270 nan 0.000 0.553 572 K N 1.674 122.101 120.400 0.045 0.000 2.469 572 K HA 0.378 4.698 4.320 -0.000 0.000 0.254 572 K C -0.487 176.138 176.600 0.042 0.000 0.939 572 K CA -1.090 55.222 56.287 0.041 0.000 0.812 572 K CB 2.695 35.220 32.500 0.043 0.000 1.301 572 K HN 0.215 nan 8.250 nan 0.000 0.433 573 R N 1.590 122.111 120.500 0.035 0.000 2.623 573 R HA -0.009 4.331 4.340 -0.000 0.000 0.271 573 R C -1.744 174.577 176.300 0.034 0.000 1.043 573 R CA -1.228 54.893 56.100 0.035 0.000 1.083 573 R CB -0.016 30.300 30.300 0.027 0.000 0.974 573 R HN 0.316 nan 8.270 nan 0.000 0.436 574 P HA -0.279 nan 4.420 nan 0.000 0.217 574 P C 1.089 178.401 177.300 0.019 0.000 1.158 574 P CA 1.831 64.953 63.100 0.035 0.000 0.887 574 P CB 0.102 31.828 31.700 0.042 0.000 0.792 575 S N -0.645 115.064 115.700 0.015 0.000 2.365 575 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 575 S C 1.963 176.564 174.600 0.001 0.000 1.039 575 S CA 1.271 59.473 58.200 0.004 0.000 1.033 575 S CB -1.265 61.938 63.200 0.005 0.000 0.887 575 S HN 0.085 nan 8.310 nan 0.000 0.447 576 E N 1.669 121.875 120.200 0.010 0.000 2.058 576 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 576 E C 2.099 178.706 176.600 0.011 0.000 0.997 576 E CA 1.141 57.548 56.400 0.012 0.000 0.801 576 E CB -0.490 29.223 29.700 0.022 0.000 0.746 576 E HN 0.603 nan 8.360 nan 0.000 0.450 577 L N 0.016 121.248 121.223 0.016 0.000 2.046 577 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 577 L C 2.714 179.574 176.870 -0.017 0.000 1.077 577 L CA 1.125 55.975 54.840 0.016 0.000 0.747 577 L CB -0.395 41.684 42.059 0.034 0.000 0.896 577 L HN 0.033 nan 8.230 nan 0.000 0.432 578 R N -0.306 120.176 120.500 -0.030 0.000 2.096 578 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 578 R C 2.417 178.676 176.300 -0.069 0.000 1.127 578 R CA 1.107 57.167 56.100 -0.066 0.000 0.968 578 R CB -0.288 29.978 30.300 -0.056 0.000 0.861 578 R HN 0.335 nan 8.270 nan 0.000 0.440 579 R N 1.257 121.731 120.500 -0.043 0.000 2.062 579 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 579 R C 2.217 178.487 176.300 -0.050 0.000 1.136 579 R CA 1.429 57.504 56.100 -0.041 0.000 0.948 579 R CB -0.316 29.972 30.300 -0.021 0.000 0.845 579 R HN 0.117 nan 8.270 nan 0.000 0.430 580 I N 1.304 121.855 120.570 -0.030 0.000 2.145 580 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 580 I C 2.656 178.712 176.117 -0.100 0.000 1.075 580 I CA 1.557 62.841 61.300 -0.026 0.000 1.332 580 I CB -0.480 37.537 38.000 0.029 0.000 1.033 580 I HN 0.378 nan 8.210 nan 0.000 0.410 581 A N 0.800 123.554 122.820 -0.111 0.000 1.883 581 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 581 A C 2.475 179.934 177.584 -0.208 0.000 1.186 581 A CA 2.538 54.466 52.037 -0.181 0.000 0.624 581 A CB -1.038 17.842 19.000 -0.199 0.000 0.822 581 A HN 0.556 nan 8.150 nan 0.000 0.444 582 S N -1.145 114.462 115.700 -0.155 0.000 2.442 582 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 582 S C 1.235 175.766 174.600 -0.116 0.000 1.007 582 S CA 1.179 59.299 58.200 -0.133 0.000 0.965 582 S CB -0.200 62.943 63.200 -0.095 0.000 0.773 582 S HN 0.542 nan 8.310 nan 0.000 0.504 583 Q N 1.147 120.872 119.800 -0.124 0.000 2.217 583 Q HA 0.387 4.727 4.340 -0.000 0.000 0.226 583 Q C -0.527 175.363 176.000 -0.183 0.000 0.875 583 Q CA -0.098 55.645 55.803 -0.100 0.000 0.974 583 Q CB 0.418 29.123 28.738 -0.055 0.000 1.079 583 Q HN 0.383 nan 8.270 nan 0.000 0.463 584 V N 2.117 121.854 119.914 -0.294 0.000 2.439 584 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 584 V C 0.548 176.609 176.094 -0.054 0.000 1.040 584 V CA -0.056 61.912 62.300 -0.553 0.000 1.002 584 V CB 0.500 31.972 31.823 -0.586 0.000 1.000 584 V HN 0.157 nan 8.190 nan 0.000 0.477 585 K N 4.681 125.091 120.400 0.017 0.000 2.448 585 K HA 0.085 4.405 4.320 -0.000 0.000 0.278 585 K C -0.321 176.368 176.600 0.149 0.000 1.009 585 K CA -0.066 56.302 56.287 0.135 0.000 0.995 585 K CB 0.354 32.914 32.500 0.100 0.000 0.917 585 K HN 0.622 nan 8.250 nan 0.000 0.481 586 Y N 1.799 122.069 120.300 -0.050 0.000 2.425 586 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 586 Y C -0.534 175.155 175.900 -0.351 0.000 1.157 586 Y CA -0.589 57.267 58.100 -0.406 0.000 1.372 586 Y CB 0.647 38.977 38.460 -0.217 0.000 1.253 586 Y HN 0.591 nan 8.280 nan 0.000 0.536 587 A N 4.669 126.821 122.820 -1.112 0.000 2.363 587 A HA 0.537 4.856 4.320 -0.000 0.000 0.296 587 A C 0.240 177.170 177.584 -1.090 0.000 1.237 587 A CA -0.212 51.341 52.037 -0.807 0.000 0.773 587 A CB 0.068 18.787 19.000 -0.469 0.000 1.153 587 A HN 1.138 nan 8.150 nan 0.000 0.473 588 G N 2.347 110.570 108.800 -0.962 0.000 3.943 588 G HA2 0.388 4.348 3.960 -0.000 0.000 0.275 588 G HA3 0.388 4.348 3.960 -0.000 0.000 0.275 588 G C 0.502 175.226 174.900 -0.294 0.000 1.234 588 G CA 0.402 45.117 45.100 -0.641 0.000 1.522 588 G HN 0.968 nan 8.290 nan 0.000 0.636 589 S N -0.348 115.187 115.700 -0.275 0.000 2.573 589 S HA 0.041 4.510 4.470 -0.000 0.000 0.277 589 S C 1.490 176.037 174.600 -0.088 0.000 1.346 589 S CA -0.003 58.111 58.200 -0.144 0.000 1.034 589 S CB 1.213 64.362 63.200 -0.084 0.000 0.879 589 S HN 0.656 nan 8.310 nan 0.000 0.528 590 Q N 0.153 119.922 119.800 -0.052 0.000 2.297 590 Q HA 0.117 4.457 4.340 -0.000 0.000 0.204 590 Q C -0.209 175.778 176.000 -0.022 0.000 0.962 590 Q CA 0.701 56.483 55.803 -0.036 0.000 0.879 590 Q CB -0.144 28.578 28.738 -0.027 0.000 0.947 590 Q HN 0.452 nan 8.270 nan 0.000 0.462 591 V N 0.586 120.496 119.914 -0.005 0.000 2.733 591 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 591 V C -1.127 174.996 176.094 0.049 0.000 1.084 591 V CA -0.654 61.658 62.300 0.020 0.000 0.905 591 V CB 1.848 33.687 31.823 0.027 0.000 1.010 591 V HN 0.240 nan 8.190 nan 0.000 0.424 592 A N 2.748 125.612 122.820 0.072 0.000 2.293 592 A HA 0.671 4.990 4.320 -0.000 0.000 0.312 592 A C 0.019 177.781 177.584 0.296 0.000 1.309 592 A CA -0.332 51.789 52.037 0.141 0.000 0.839 592 A CB 1.169 20.136 19.000 -0.055 0.000 1.155 592 A HN 0.771 nan 8.150 nan 0.000 0.501 593 S N 2.241 118.094 115.700 0.255 0.000 2.414 593 S HA 0.242 4.712 4.470 -0.000 0.000 0.290 593 S C 1.657 176.312 174.600 0.092 0.000 1.160 593 S CA 0.210 58.502 58.200 0.154 0.000 1.069 593 S CB -0.095 63.147 63.200 0.070 0.000 1.012 593 S HN 0.918 nan 8.310 nan 0.000 0.510 594 T N 2.818 117.423 114.554 0.084 0.000 2.777 594 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 594 T C 1.962 176.702 174.700 0.067 0.000 1.040 594 T CA 1.459 63.537 62.100 -0.036 0.000 1.141 594 T CB -0.571 68.354 68.868 0.096 0.000 0.868 594 T HN 0.529 nan 8.240 nan 0.000 0.444 595 S N 1.532 117.358 115.700 0.210 0.000 2.359 595 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 595 S C 2.116 176.733 174.600 0.028 0.000 1.035 595 S CA 1.149 59.535 58.200 0.310 0.000 1.018 595 S CB -0.416 63.024 63.200 0.401 0.000 0.876 595 S HN 0.454 nan 8.310 nan 0.000 0.448 596 E N 0.847 121.039 120.200 -0.014 0.000 2.153 596 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 596 E C 2.303 178.841 176.600 -0.104 0.000 0.988 596 E CA 1.015 57.360 56.400 -0.092 0.000 0.811 596 E CB -0.367 29.296 29.700 -0.063 0.000 0.746 596 E HN 0.511 nan 8.360 nan 0.000 0.466 597 V N 0.405 120.232 119.914 -0.146 0.000 2.453 597 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 597 V C 2.566 178.638 176.094 -0.037 0.000 1.048 597 V CA 1.020 63.236 62.300 -0.140 0.000 1.049 597 V CB -0.741 30.812 31.823 -0.451 0.000 0.672 597 V HN 0.113 nan 8.190 nan 0.000 0.457 598 L N 0.344 121.525 121.223 -0.070 0.000 2.056 598 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 598 L C 2.696 179.516 176.870 -0.084 0.000 1.078 598 L CA 2.130 56.952 54.840 -0.030 0.000 0.749 598 L CB -0.633 41.435 42.059 0.014 0.000 0.901 598 L HN 0.344 nan 8.230 nan 0.000 0.433 599 K N -0.156 120.084 120.400 -0.266 0.000 2.057 599 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 599 K C 2.330 178.951 176.600 0.035 0.000 1.049 599 K CA 1.691 57.766 56.287 -0.353 0.000 0.931 599 K CB -0.328 31.687 32.500 -0.807 0.000 0.714 599 K HN 0.193 nan 8.250 nan 0.000 0.440 600 Y N 1.590 121.832 120.300 -0.097 0.000 2.242 600 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 600 Y C 2.026 177.901 175.900 -0.042 0.000 1.137 600 Y CA 2.091 60.163 58.100 -0.047 0.000 1.181 600 Y CB -0.407 38.001 38.460 -0.086 0.000 0.989 600 Y HN 0.060 nan 8.280 nan 0.000 0.527 601 T N 1.154 115.680 114.554 -0.047 0.000 2.777 601 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 601 T C 1.745 176.372 174.700 -0.123 0.000 1.040 601 T CA 1.497 63.523 62.100 -0.125 0.000 1.141 601 T CB -0.570 68.324 68.868 0.044 0.000 0.868 601 T HN 0.312 nan 8.240 nan 0.000 0.444 602 L N 0.325 121.499 121.223 -0.083 0.000 1.988 602 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 602 L C 1.807 178.503 176.870 -0.291 0.000 1.071 602 L CA 1.835 56.567 54.840 -0.181 0.000 0.744 602 L CB -0.714 41.139 42.059 -0.343 0.000 0.893 602 L HN 0.193 nan 8.230 nan 0.000 0.433 603 F N -1.256 118.629 119.950 -0.107 0.000 2.512 603 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 603 F C 2.319 178.007 175.800 -0.186 0.000 1.110 603 F CA 0.451 58.386 58.000 -0.108 0.000 1.446 603 F CB -0.176 38.774 39.000 -0.083 0.000 1.092 603 F HN 0.168 nan 8.300 nan 0.000 0.554 604 Q N -0.120 119.558 119.800 -0.204 0.000 2.530 604 Q HA 0.171 4.511 4.340 -0.000 0.000 0.198 604 Q C 2.537 178.292 176.000 -0.408 0.000 0.956 604 Q CA 0.668 56.239 55.803 -0.386 0.000 0.870 604 Q CB -0.516 27.700 28.738 -0.871 0.000 1.050 604 Q HN 0.333 nan 8.270 nan 0.000 0.604 605 I N 0.420 120.633 120.570 -0.597 0.000 2.127 605 I HA -0.222 3.947 4.170 -0.000 0.000 0.241 605 I C 0.882 176.639 176.117 -0.599 0.000 1.075 605 I CA 1.395 62.309 61.300 -0.644 0.000 1.334 605 I CB -0.168 37.303 38.000 -0.882 0.000 1.040 605 I HN 0.020 nan 8.210 nan 0.000 0.405 606 F N 1.158 121.023 119.950 -0.141 0.000 2.916 606 F HA 0.139 4.666 4.527 -0.000 0.000 0.294 606 F C 2.110 177.839 175.800 -0.117 0.000 1.189 606 F CA -0.388 57.544 58.000 -0.113 0.000 1.369 606 F CB -0.806 38.127 39.000 -0.113 0.000 0.961 606 F HN 0.010 nan 8.300 nan 0.000 0.508 607 S N -0.774 114.925 115.700 -0.000 0.000 2.383 607 S HA -0.137 4.332 4.470 -0.000 0.000 0.229 607 S C 0.893 175.504 174.600 0.019 0.000 1.030 607 S CA 0.985 59.184 58.200 -0.001 0.000 1.002 607 S CB 0.028 63.224 63.200 -0.008 0.000 0.829 607 S HN 0.361 nan 8.310 nan 0.000 0.467 608 K N 0.005 120.426 120.400 0.035 0.000 2.426 608 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 608 K C -1.772 174.866 176.600 0.063 0.000 0.941 608 K CA -0.839 55.467 56.287 0.032 0.000 0.808 608 K CB 1.602 34.113 32.500 0.018 0.000 1.265 608 K HN 0.042 nan 8.250 nan 0.000 0.432 609 I N 3.841 124.433 120.570 0.037 0.000 2.316 609 I HA 0.085 4.255 4.170 -0.000 0.000 0.286 609 I C 0.212 176.340 176.117 0.018 0.000 1.107 609 I CA -0.479 60.841 61.300 0.035 0.000 1.219 609 I CB 0.297 38.283 38.000 -0.024 0.000 1.455 609 I HN 0.526 nan 8.210 nan 0.000 0.498 610 D N 3.295 123.715 120.400 0.033 0.000 2.312 610 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 610 D C 1.154 177.457 176.300 0.004 0.000 0.964 610 D CA 1.011 55.020 54.000 0.015 0.000 0.877 610 D CB 0.133 40.945 40.800 0.020 0.000 0.924 610 D HN 0.269 nan 8.370 nan 0.000 0.515 611 R N 0.566 121.070 120.500 0.007 0.000 2.651 611 R HA 0.145 4.485 4.340 -0.000 0.000 0.282 611 R C -1.897 174.384 176.300 -0.032 0.000 1.565 611 R CA -1.231 54.862 56.100 -0.012 0.000 1.661 611 R CB 1.193 31.493 30.300 0.001 0.000 1.189 611 R HN -0.019 nan 8.270 nan 0.000 0.621 612 P HA -0.205 nan 4.420 nan 0.000 0.219 612 P C 0.633 177.897 177.300 -0.061 0.000 1.146 612 P CA 1.159 64.226 63.100 -0.054 0.000 0.808 612 P CB 0.295 31.966 31.700 -0.047 0.000 0.779 613 E N 0.177 120.341 120.200 -0.059 0.000 2.516 613 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 613 E C 0.426 176.984 176.600 -0.069 0.000 1.069 613 E CA 0.139 56.499 56.400 -0.067 0.000 0.876 613 E CB -0.284 29.370 29.700 -0.078 0.000 0.843 613 E HN 0.113 nan 8.360 nan 0.000 0.530 614 A N 0.763 123.545 122.820 -0.064 0.000 2.350 614 A HA 0.527 4.847 4.320 -0.000 0.000 0.324 614 A C -0.159 177.381 177.584 -0.074 0.000 1.118 614 A CA -0.649 51.353 52.037 -0.058 0.000 0.783 614 A CB 1.630 20.607 19.000 -0.037 0.000 1.236 614 A HN 0.095 nan 8.150 nan 0.000 0.457 615 S N -0.004 115.653 115.700 -0.072 0.000 2.608 615 S HA 0.481 4.950 4.470 -0.000 0.000 0.261 615 S C 0.154 174.684 174.600 -0.116 0.000 1.314 615 S CA -0.142 58.000 58.200 -0.097 0.000 0.992 615 S CB 0.399 63.548 63.200 -0.086 0.000 0.935 615 S HN 0.608 nan 8.310 nan 0.000 0.564 616 R N 0.722 121.118 120.500 -0.174 0.000 2.532 616 R HA 0.603 4.942 4.340 -0.000 0.000 0.297 616 R C -1.183 175.022 176.300 -0.158 0.000 0.984 616 R CA -0.191 55.766 56.100 -0.237 0.000 0.884 616 R CB 1.248 31.172 30.300 -0.628 0.000 1.182 616 R HN 0.481 nan 8.270 nan 0.000 0.442 617 I N 1.571 122.109 120.570 -0.053 0.000 2.582 617 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 617 I C -0.515 175.629 176.117 0.045 0.000 1.066 617 I CA -1.027 60.264 61.300 -0.014 0.000 1.053 617 I CB 2.339 40.327 38.000 -0.019 0.000 1.241 617 I HN 0.617 nan 8.210 nan 0.000 0.421 618 A N 6.399 129.262 122.820 0.072 0.000 2.277 618 A HA 0.608 4.928 4.320 -0.000 0.000 0.318 618 A C -0.958 176.680 177.584 0.091 0.000 1.339 618 A CA -0.433 51.668 52.037 0.107 0.000 0.875 618 A CB 0.660 19.743 19.000 0.138 0.000 1.158 618 A HN 0.563 nan 8.150 nan 0.000 0.514 619 L N 3.643 124.901 121.223 0.058 0.000 2.295 619 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 619 L C -0.579 176.405 176.870 0.189 0.000 1.079 619 L CA -0.480 54.426 54.840 0.110 0.000 0.830 619 L CB 0.746 42.824 42.059 0.032 0.000 1.200 619 L HN 0.600 nan 8.230 nan 0.000 0.438 620 L N 6.509 127.853 121.223 0.201 0.000 2.288 620 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 620 L C -0.710 176.324 176.870 0.272 0.000 1.072 620 L CA 0.112 55.087 54.840 0.226 0.000 0.862 620 L CB 0.298 42.462 42.059 0.175 0.000 1.245 620 L HN 0.486 nan 8.230 nan 0.000 0.432 621 L N 6.804 128.227 121.223 0.333 0.000 2.295 621 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 621 L C 0.114 177.171 176.870 0.311 0.000 1.079 621 L CA 0.101 55.112 54.840 0.284 0.000 0.830 621 L CB 0.152 42.382 42.059 0.284 0.000 1.200 621 L HN 0.623 nan 8.230 nan 0.000 0.438 622 M N 1.886 121.635 119.600 0.247 0.000 2.465 622 M HA 0.762 5.242 4.480 -0.000 0.000 0.316 622 M C -0.170 176.222 176.300 0.155 0.000 1.121 622 M CA -0.577 54.873 55.300 0.249 0.000 0.934 622 M CB 2.330 35.089 32.600 0.265 0.000 1.692 622 M HN 0.365 nan 8.290 nan 0.000 0.444 623 A N 1.015 123.916 122.820 0.136 0.000 2.600 623 A HA 0.471 4.790 4.320 -0.000 0.000 0.252 623 A C 0.447 178.111 177.584 0.133 0.000 1.200 623 A CA 0.329 52.434 52.037 0.114 0.000 0.981 623 A CB 0.187 19.250 19.000 0.106 0.000 1.207 623 A HN 0.926 nan 8.150 nan 0.000 0.577 624 S N -0.921 114.855 115.700 0.127 0.000 2.841 624 S HA 0.718 5.188 4.470 -0.000 0.000 0.318 624 S C -0.536 174.122 174.600 0.097 0.000 1.127 624 S CA -0.609 57.659 58.200 0.113 0.000 0.883 624 S CB 1.278 64.522 63.200 0.074 0.000 1.271 624 S HN 0.360 nan 8.310 nan 0.000 0.567 625 Q N 0.882 120.718 119.800 0.059 0.000 2.374 625 Q HA 0.278 4.618 4.340 -0.000 0.000 0.250 625 Q C -0.857 175.150 176.000 0.012 0.000 0.918 625 Q CA -0.417 55.403 55.803 0.028 0.000 0.778 625 Q CB 1.189 29.939 28.738 0.020 0.000 1.328 625 Q HN 0.806 nan 8.270 nan 0.000 0.445 626 E N 3.226 123.436 120.200 0.016 0.000 2.409 626 E HA 0.297 4.647 4.350 -0.000 0.000 0.257 626 E C -2.119 174.481 176.600 -0.000 0.000 1.150 626 E CA -1.657 54.754 56.400 0.018 0.000 0.942 626 E CB 0.116 29.837 29.700 0.035 0.000 0.979 626 E HN 0.303 nan 8.360 nan 0.000 0.447 627 P HA -0.004 nan 4.420 nan 0.000 0.271 627 P C -0.011 177.292 177.300 0.005 0.000 1.216 627 P CA -0.017 63.085 63.100 0.003 0.000 0.771 627 P CB 0.639 32.344 31.700 0.007 0.000 0.864 628 Q N 2.132 121.932 119.800 -0.000 0.000 2.133 628 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 628 Q C 2.055 178.067 176.000 0.020 0.000 0.991 628 Q CA 1.899 57.703 55.803 0.003 0.000 0.867 628 Q CB -0.351 28.388 28.738 0.002 0.000 0.911 628 Q HN 0.500 nan 8.270 nan 0.000 0.417 629 R N 0.095 120.608 120.500 0.022 0.000 2.159 629 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 629 R C 1.749 178.079 176.300 0.049 0.000 1.131 629 R CA 1.732 57.850 56.100 0.031 0.000 0.982 629 R CB -0.296 30.019 30.300 0.025 0.000 0.868 629 R HN 0.266 nan 8.270 nan 0.000 0.453 630 M N 0.678 120.309 119.600 0.051 0.000 2.558 630 M HA 0.071 4.550 4.480 -0.000 0.000 0.255 630 M C 1.045 177.417 176.300 0.119 0.000 1.113 630 M CA 0.819 56.165 55.300 0.077 0.000 1.097 630 M CB 0.499 33.136 32.600 0.062 0.000 1.426 630 M HN 0.158 nan 8.290 nan 0.000 0.488 631 S N -0.183 115.572 115.700 0.092 0.000 2.575 631 S HA 0.057 4.527 4.470 -0.000 0.000 0.215 631 S C 1.514 176.211 174.600 0.162 0.000 0.966 631 S CA 0.000 58.275 58.200 0.125 0.000 0.911 631 S CB -0.142 63.062 63.200 0.008 0.000 0.780 631 S HN 0.395 nan 8.310 nan 0.000 0.514 632 R N 2.585 123.153 120.500 0.113 0.000 2.134 632 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 632 R C 0.599 176.928 176.300 0.048 0.000 1.143 632 R CA 1.823 57.968 56.100 0.075 0.000 0.957 632 R CB -0.157 30.178 30.300 0.058 0.000 0.867 632 R HN 0.190 nan 8.270 nan 0.000 0.441 633 N N -0.397 118.326 118.700 0.038 0.000 2.238 633 N HA 0.005 4.745 4.740 -0.000 0.000 0.222 633 N C 0.381 175.758 175.510 -0.222 0.000 1.133 633 N CA -0.061 52.861 53.050 -0.213 0.000 0.854 633 N CB 0.041 38.216 38.487 -0.520 0.000 1.041 633 N HN 0.138 nan 8.380 nan 0.000 0.510 634 F N 1.686 121.625 119.950 -0.018 0.000 2.027 634 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 634 F C 1.941 177.755 175.800 0.023 0.000 1.129 634 F CA 1.614 59.665 58.000 0.086 0.000 1.195 634 F CB -0.507 38.539 39.000 0.076 0.000 0.960 634 F HN -0.111 nan 8.300 nan 0.000 0.485 635 V N 0.911 120.740 119.914 -0.142 0.000 2.392 635 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 635 V C 2.504 178.451 176.094 -0.245 0.000 1.059 635 V CA 2.294 64.452 62.300 -0.235 0.000 1.051 635 V CB -0.797 31.003 31.823 -0.039 0.000 0.658 635 V HN 0.332 nan 8.190 nan 0.000 0.455 636 R N -1.361 118.982 120.500 -0.262 0.000 2.115 636 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 636 R C 2.289 178.436 176.300 -0.255 0.000 1.111 636 R CA 1.545 57.481 56.100 -0.274 0.000 0.976 636 R CB -0.322 29.773 30.300 -0.342 0.000 0.870 636 R HN 0.507 nan 8.270 nan 0.000 0.445 637 Y N -0.226 120.006 120.300 -0.112 0.000 2.263 637 Y HA -0.097 4.452 4.550 -0.000 0.000 0.292 637 Y C 2.311 178.096 175.900 -0.192 0.000 1.130 637 Y CA 0.314 58.348 58.100 -0.110 0.000 1.179 637 Y CB -0.509 37.915 38.460 -0.059 0.000 0.998 637 Y HN -0.211 nan 8.280 nan 0.000 0.532 638 V N -0.288 119.516 119.914 -0.184 0.000 2.515 638 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 638 V C 2.085 178.100 176.094 -0.133 0.000 1.058 638 V CA 1.752 63.926 62.300 -0.211 0.000 1.064 638 V CB -0.588 31.012 31.823 -0.372 0.000 0.675 638 V HN 0.356 nan 8.190 nan 0.000 0.461 639 Q N 0.021 119.743 119.800 -0.130 0.000 2.172 639 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 639 Q C 2.366 178.316 176.000 -0.084 0.000 0.964 639 Q CA 1.414 57.160 55.803 -0.096 0.000 0.855 639 Q CB -0.423 28.260 28.738 -0.091 0.000 0.918 639 Q HN 0.704 nan 8.270 nan 0.000 0.444 640 G N 0.458 109.211 108.800 -0.079 0.000 2.408 640 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 640 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 640 G C 1.323 176.156 174.900 -0.111 0.000 1.150 640 G CA 0.433 45.477 45.100 -0.093 0.000 0.776 640 G HN 0.197 nan 8.290 nan 0.000 0.542 641 L N 0.071 121.239 121.223 -0.092 0.000 2.056 641 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 641 L C 2.804 179.609 176.870 -0.109 0.000 1.078 641 L CA 1.467 56.251 54.840 -0.093 0.000 0.749 641 L CB -0.333 41.692 42.059 -0.058 0.000 0.901 641 L HN 0.210 nan 8.230 nan 0.000 0.433 642 K N 0.715 121.059 120.400 -0.092 0.000 2.152 642 K HA -0.194 4.125 4.320 -0.000 0.000 0.206 642 K C 1.947 178.493 176.600 -0.089 0.000 1.048 642 K CA 1.350 57.586 56.287 -0.086 0.000 0.933 642 K CB 0.107 32.565 32.500 -0.070 0.000 0.721 642 K HN 0.261 nan 8.250 nan 0.000 0.447 643 K N 0.194 120.541 120.400 -0.089 0.000 2.366 643 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 643 K C 1.237 177.778 176.600 -0.097 0.000 1.044 643 K CA 0.722 56.959 56.287 -0.083 0.000 0.973 643 K CB 0.196 32.652 32.500 -0.074 0.000 0.767 643 K HN 0.126 nan 8.250 nan 0.000 0.475 644 K N 0.753 121.079 120.400 -0.123 0.000 2.410 644 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 644 K C -0.193 176.293 176.600 -0.189 0.000 1.023 644 K CA -0.145 56.052 56.287 -0.148 0.000 1.149 644 K CB 0.456 32.858 32.500 -0.163 0.000 0.859 644 K HN -0.176 nan 8.250 nan 0.000 0.514 645 K N 0.893 121.197 120.400 -0.161 0.000 3.162 645 K HA -0.116 4.204 4.320 -0.000 0.000 0.268 645 K C -1.163 175.299 176.600 -0.229 0.000 1.062 645 K CA 0.304 56.494 56.287 -0.161 0.000 0.769 645 K CB -2.044 30.374 32.500 -0.138 0.000 1.274 645 K HN 0.009 nan 8.250 nan 0.000 0.478 646 V N 2.521 122.286 119.914 -0.249 0.000 2.328 646 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 646 V C 1.111 177.114 176.094 -0.151 0.000 1.021 646 V CA -0.737 61.375 62.300 -0.313 0.000 0.838 646 V CB 1.168 32.772 31.823 -0.364 0.000 0.999 646 V HN 0.178 nan 8.190 nan 0.000 0.447 647 I N 4.953 125.456 120.570 -0.111 0.000 2.588 647 I HA 0.178 4.348 4.170 -0.000 0.000 0.283 647 I C -0.093 176.030 176.117 0.010 0.000 1.119 647 I CA -0.049 61.230 61.300 -0.034 0.000 1.419 647 I CB 1.219 39.210 38.000 -0.015 0.000 1.394 647 I HN 0.252 nan 8.210 nan 0.000 0.562 648 V N 7.557 127.494 119.914 0.038 0.000 2.293 648 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 648 V C 0.128 176.289 176.094 0.111 0.000 1.021 648 V CA -0.503 61.839 62.300 0.069 0.000 0.815 648 V CB 1.052 32.903 31.823 0.048 0.000 1.025 648 V HN 0.391 nan 8.190 nan 0.000 0.448 649 I N 8.212 128.873 120.570 0.151 0.000 2.297 649 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 649 I C -2.276 173.967 176.117 0.210 0.000 1.033 649 I CA -2.721 58.705 61.300 0.209 0.000 1.253 649 I CB 1.470 39.653 38.000 0.304 0.000 1.396 649 I HN 0.360 nan 8.210 nan 0.000 0.476 650 P HA 0.285 nan 4.420 nan 0.000 0.296 650 P C -0.679 176.752 177.300 0.218 0.000 1.306 650 P CA -0.446 62.765 63.100 0.184 0.000 0.818 650 P CB 1.832 33.619 31.700 0.146 0.000 0.969 651 V N 3.884 123.929 119.914 0.218 0.000 2.304 651 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 651 V C 1.007 177.183 176.094 0.137 0.000 1.018 651 V CA -0.544 61.879 62.300 0.204 0.000 0.814 651 V CB 1.155 33.079 31.823 0.169 0.000 1.021 651 V HN 0.724 nan 8.190 nan 0.000 0.440 652 G N 5.134 114.002 108.800 0.112 0.000 2.403 652 G HA2 0.633 4.593 3.960 -0.000 0.000 0.259 652 G HA3 0.633 4.593 3.960 -0.000 0.000 0.259 652 G C -0.605 174.323 174.900 0.047 0.000 1.244 652 G CA -0.232 44.916 45.100 0.079 0.000 0.849 652 G HN 0.644 nan 8.290 nan 0.000 0.532 653 I N 1.828 122.422 120.570 0.041 0.000 2.468 653 I HA 0.574 4.744 4.170 -0.000 0.000 0.285 653 I C 0.562 176.686 176.117 0.011 0.000 1.039 653 I CA -0.282 61.025 61.300 0.011 0.000 1.074 653 I CB 1.617 39.621 38.000 0.007 0.000 1.228 653 I HN 1.016 nan 8.210 nan 0.000 0.436 654 G N 7.168 115.958 108.800 -0.018 0.000 2.758 654 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 654 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 654 G C -2.308 172.541 174.900 -0.085 0.000 1.389 654 G CA -0.713 44.354 45.100 -0.054 0.000 0.845 654 G HN 0.516 nan 8.290 nan 0.000 0.572 655 P HA 0.027 nan 4.420 nan 0.000 0.242 655 P C 0.631 177.797 177.300 -0.224 0.000 1.197 655 P CA 1.208 64.175 63.100 -0.222 0.000 0.765 655 P CB -0.178 31.351 31.700 -0.284 0.000 0.936 656 H N -1.139 117.943 119.070 0.020 0.000 2.827 656 H HA 0.389 4.945 4.556 -0.000 0.000 0.269 656 H C 0.817 176.160 175.328 0.025 0.000 1.031 656 H CA -0.484 55.576 56.048 0.020 0.000 1.202 656 H CB 0.522 30.297 29.762 0.022 0.000 1.511 656 H HN 0.071 nan 8.280 nan 0.000 0.517 657 A N 1.522 124.409 122.820 0.111 0.000 2.546 657 A HA -0.077 4.243 4.320 -0.000 0.000 0.243 657 A C 0.425 178.051 177.584 0.069 0.000 1.063 657 A CA -0.239 51.853 52.037 0.092 0.000 0.757 657 A CB -0.076 18.967 19.000 0.072 0.000 0.991 657 A HN 0.392 nan 8.150 nan 0.000 0.503 658 N N 2.152 120.885 118.700 0.055 0.000 2.396 658 N HA -0.024 4.716 4.740 -0.000 0.000 0.287 658 N C 0.772 176.284 175.510 0.004 0.000 1.316 658 N CA -0.026 53.029 53.050 0.009 0.000 0.972 658 N CB 0.070 38.531 38.487 -0.044 0.000 1.341 658 N HN 0.621 nan 8.380 nan 0.000 0.487 659 L N 4.460 125.689 121.223 0.010 0.000 2.093 659 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 659 L C 2.234 179.105 176.870 0.002 0.000 1.085 659 L CA 1.585 56.431 54.840 0.011 0.000 0.755 659 L CB -0.463 41.602 42.059 0.011 0.000 0.904 659 L HN 0.532 nan 8.230 nan 0.000 0.435 660 K N -0.773 119.617 120.400 -0.016 0.000 2.001 660 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 660 K C 2.049 178.636 176.600 -0.021 0.000 1.050 660 K CA 1.985 58.260 56.287 -0.021 0.000 0.934 660 K CB -0.187 32.286 32.500 -0.044 0.000 0.718 660 K HN 0.406 nan 8.250 nan 0.000 0.443 661 Q N 0.051 119.787 119.800 -0.106 0.000 2.170 661 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 661 Q C 2.179 178.242 176.000 0.105 0.000 0.976 661 Q CA 1.423 57.139 55.803 -0.145 0.000 0.858 661 Q CB -0.082 28.349 28.738 -0.511 0.000 0.907 661 Q HN 0.462 nan 8.270 nan 0.000 0.433 662 I N 0.333 120.942 120.570 0.064 0.000 2.202 662 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 662 I C 2.344 178.507 176.117 0.077 0.000 1.091 662 I CA 1.150 62.503 61.300 0.087 0.000 1.368 662 I CB -0.263 37.770 38.000 0.055 0.000 1.058 662 I HN 0.194 nan 8.210 nan 0.000 0.410 663 R N 0.185 120.718 120.500 0.055 0.000 2.075 663 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 663 R C 2.232 178.574 176.300 0.071 0.000 1.126 663 R CA 1.036 57.161 56.100 0.043 0.000 0.963 663 R CB -0.416 29.901 30.300 0.028 0.000 0.858 663 R HN 0.190 nan 8.270 nan 0.000 0.435 664 L N 1.043 122.336 121.223 0.117 0.000 2.079 664 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 664 L C 2.093 179.059 176.870 0.160 0.000 1.081 664 L CA 1.583 56.523 54.840 0.167 0.000 0.752 664 L CB -0.347 41.892 42.059 0.301 0.000 0.896 664 L HN 0.160 nan 8.230 nan 0.000 0.433 665 I N -1.287 119.397 120.570 0.190 0.000 2.439 665 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 665 I C 2.220 178.373 176.117 0.060 0.000 1.139 665 I CA 0.826 62.199 61.300 0.121 0.000 1.438 665 I CB -0.224 37.875 38.000 0.166 0.000 1.085 665 I HN 0.310 nan 8.210 nan 0.000 0.427 666 E N 0.726 120.956 120.200 0.051 0.000 2.150 666 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 666 E C 1.910 178.518 176.600 0.013 0.000 0.985 666 E CA 0.719 57.129 56.400 0.016 0.000 0.814 666 E CB 0.146 29.842 29.700 -0.007 0.000 0.752 666 E HN 0.298 nan 8.360 nan 0.000 0.466 667 K N 0.338 120.752 120.400 0.023 0.000 2.296 667 K HA -0.032 4.287 4.320 -0.000 0.000 0.200 667 K C 1.938 178.542 176.600 0.007 0.000 1.048 667 K CA 0.524 56.820 56.287 0.015 0.000 0.966 667 K CB 0.185 32.699 32.500 0.023 0.000 0.754 667 K HN 0.091 nan 8.250 nan 0.000 0.466 668 Q N -0.129 119.674 119.800 0.004 0.000 2.172 668 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 668 Q C 0.509 176.499 176.000 -0.017 0.000 0.964 668 Q CA 0.549 56.343 55.803 -0.015 0.000 0.855 668 Q CB 0.213 28.929 28.738 -0.037 0.000 0.918 668 Q HN 0.187 nan 8.270 nan 0.000 0.444 669 A N 0.163 122.979 122.820 -0.008 0.000 2.574 669 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 669 A C -2.141 175.447 177.584 0.007 0.000 1.062 669 A CA -1.170 50.864 52.037 -0.006 0.000 0.686 669 A CB 1.214 20.206 19.000 -0.013 0.000 1.285 669 A HN -0.135 nan 8.150 nan 0.000 0.403 670 P HA -0.148 nan 4.420 nan 0.000 0.218 670 P C 0.711 178.038 177.300 0.046 0.000 1.149 670 P CA 1.395 64.506 63.100 0.019 0.000 0.817 670 P CB 0.309 32.017 31.700 0.013 0.000 0.785 671 E N -0.636 119.596 120.200 0.054 0.000 2.427 671 E HA -0.020 4.329 4.350 -0.000 0.000 0.196 671 E C 0.141 176.839 176.600 0.164 0.000 1.028 671 E CA -0.010 56.457 56.400 0.112 0.000 0.864 671 E CB -0.433 29.299 29.700 0.053 0.000 0.813 671 E HN 0.250 nan 8.360 nan 0.000 0.514 672 N N 2.747 121.499 118.700 0.088 0.000 2.744 672 N HA -0.017 4.723 4.740 -0.000 0.000 0.290 672 N C -0.517 175.007 175.510 0.023 0.000 1.206 672 N CA 0.406 53.501 53.050 0.076 0.000 1.119 672 N CB 0.086 38.599 38.487 0.043 0.000 1.449 672 N HN 0.132 nan 8.380 nan 0.000 0.514 673 K N 0.607 121.003 120.400 -0.006 0.000 2.205 673 K HA 0.529 4.849 4.320 -0.000 0.000 0.279 673 K C -0.566 175.820 176.600 -0.358 0.000 1.027 673 K CA -0.625 55.488 56.287 -0.291 0.000 0.932 673 K CB 0.783 32.855 32.500 -0.713 0.000 1.032 673 K HN 0.284 nan 8.250 nan 0.000 0.466 674 A N 4.067 126.646 122.820 -0.401 0.000 2.312 674 A HA 0.602 4.922 4.320 -0.000 0.000 0.326 674 A C -1.344 175.923 177.584 -0.529 0.000 1.172 674 A CA -0.720 51.141 52.037 -0.293 0.000 0.821 674 A CB 0.271 19.201 19.000 -0.117 0.000 1.166 674 A HN 0.661 nan 8.150 nan 0.000 0.493 675 F N 1.925 121.856 119.950 -0.031 0.000 2.382 675 F HA 0.402 4.929 4.527 -0.000 0.000 0.361 675 F C -0.084 175.704 175.800 -0.019 0.000 1.109 675 F CA -0.548 57.433 58.000 -0.032 0.000 1.031 675 F CB 2.005 40.994 39.000 -0.018 0.000 1.234 675 F HN 0.218 nan 8.300 nan 0.000 0.445 676 V N 5.680 125.649 119.914 0.091 0.000 2.334 676 V HA 0.309 4.429 4.120 -0.000 0.000 0.267 676 V C -0.247 175.875 176.094 0.047 0.000 1.040 676 V CA -0.448 61.886 62.300 0.055 0.000 0.866 676 V CB 0.558 32.391 31.823 0.016 0.000 1.019 676 V HN 0.382 nan 8.190 nan 0.000 0.468 677 L N 3.637 124.881 121.223 0.035 0.000 2.334 677 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 677 L C 1.332 178.195 176.870 -0.010 0.000 1.036 677 L CA 0.499 55.341 54.840 0.005 0.000 0.807 677 L CB 1.746 43.788 42.059 -0.029 0.000 1.231 677 L HN 0.505 nan 8.230 nan 0.000 0.438 678 S N -0.292 115.397 115.700 -0.018 0.000 2.470 678 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 678 S C 0.426 175.006 174.600 -0.033 0.000 1.006 678 S CA 0.682 58.866 58.200 -0.026 0.000 0.934 678 S CB -0.016 63.170 63.200 -0.023 0.000 0.778 678 S HN 0.810 nan 8.310 nan 0.000 0.517 679 S N -0.794 114.885 115.700 -0.035 0.000 2.587 679 S HA 0.280 4.750 4.470 -0.000 0.000 0.269 679 S C 0.627 175.196 174.600 -0.053 0.000 1.154 679 S CA -0.330 57.849 58.200 -0.036 0.000 0.824 679 S CB 1.110 64.293 63.200 -0.029 0.000 1.118 679 S HN 0.208 nan 8.310 nan 0.000 0.462 680 V N -1.351 118.534 119.914 -0.048 0.000 3.026 680 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 680 V C 1.304 177.353 176.094 -0.076 0.000 1.121 680 V CA 1.932 64.186 62.300 -0.077 0.000 1.142 680 V CB -1.134 30.663 31.823 -0.043 0.000 0.730 680 V HN 0.799 nan 8.190 nan 0.000 0.503 681 D N 0.836 121.206 120.400 -0.049 0.000 2.224 681 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 681 D C 2.126 178.403 176.300 -0.039 0.000 0.965 681 D CA 1.332 55.311 54.000 -0.035 0.000 0.852 681 D CB -0.020 40.767 40.800 -0.022 0.000 0.947 681 D HN 0.658 nan 8.370 nan 0.000 0.494 682 E N 0.163 120.330 120.200 -0.055 0.000 2.435 682 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 682 E C 2.171 178.718 176.600 -0.089 0.000 1.029 682 E CA -0.189 56.181 56.400 -0.051 0.000 0.865 682 E CB 0.207 29.883 29.700 -0.041 0.000 0.833 682 E HN 0.260 nan 8.360 nan 0.000 0.510 683 L N 1.033 122.154 121.223 -0.170 0.000 2.021 683 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 683 L C 2.611 179.446 176.870 -0.058 0.000 1.074 683 L CA 1.610 56.238 54.840 -0.352 0.000 0.760 683 L CB -0.398 41.338 42.059 -0.539 0.000 0.889 683 L HN 0.228 nan 8.230 nan 0.000 0.433 684 E N -0.394 119.832 120.200 0.043 0.000 2.072 684 E HA -0.238 4.111 4.350 -0.000 0.000 0.191 684 E C 2.209 178.857 176.600 0.080 0.000 0.985 684 E CA 1.000 57.469 56.400 0.116 0.000 0.801 684 E CB 0.085 29.828 29.700 0.071 0.000 0.750 684 E HN 0.526 nan 8.360 nan 0.000 0.452 685 Q N -0.207 119.616 119.800 0.038 0.000 2.135 685 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 685 Q C 2.005 178.029 176.000 0.042 0.000 0.981 685 Q CA 1.140 56.963 55.803 0.033 0.000 0.856 685 Q CB 0.014 28.763 28.738 0.019 0.000 0.902 685 Q HN 0.343 nan 8.270 nan 0.000 0.425 686 Q N -0.239 119.583 119.800 0.035 0.000 2.356 686 Q HA 0.042 4.381 4.340 -0.000 0.000 0.205 686 Q C 1.799 177.830 176.000 0.053 0.000 0.901 686 Q CA -0.175 55.645 55.803 0.029 0.000 0.938 686 Q CB 0.240 28.974 28.738 -0.005 0.000 1.081 686 Q HN 0.275 nan 8.270 nan 0.000 0.517 687 R N 1.480 122.074 120.500 0.157 0.000 2.140 687 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 687 R C 0.767 177.119 176.300 0.086 0.000 1.150 687 R CA 1.951 58.205 56.100 0.257 0.000 0.966 687 R CB 0.091 30.533 30.300 0.237 0.000 0.869 687 R HN 0.183 nan 8.270 nan 0.000 0.445 688 D N 0.036 120.471 120.400 0.059 0.000 2.144 688 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 688 D C 1.830 178.156 176.300 0.044 0.000 0.978 688 D CA 1.146 55.171 54.000 0.042 0.000 0.833 688 D CB -0.097 40.729 40.800 0.044 0.000 0.961 688 D HN 0.361 nan 8.370 nan 0.000 0.470 689 E N 0.095 120.322 120.200 0.045 0.000 2.107 689 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 689 E C 2.218 178.848 176.600 0.049 0.000 0.982 689 E CA 0.332 56.780 56.400 0.079 0.000 0.809 689 E CB 0.031 29.799 29.700 0.112 0.000 0.756 689 E HN 0.299 nan 8.360 nan 0.000 0.459 690 I N 0.005 120.498 120.570 -0.128 0.000 2.202 690 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 690 I C 2.015 178.125 176.117 -0.012 0.000 1.091 690 I CA 0.798 61.924 61.300 -0.291 0.000 1.368 690 I CB -0.211 37.576 38.000 -0.354 0.000 1.058 690 I HN 0.015 nan 8.210 nan 0.000 0.410 691 V N -0.147 119.768 119.914 0.001 0.000 2.490 691 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 691 V C 2.552 178.667 176.094 0.035 0.000 1.061 691 V CA 2.039 64.342 62.300 0.005 0.000 1.064 691 V CB -0.537 31.274 31.823 -0.020 0.000 0.670 691 V HN 0.416 nan 8.190 nan 0.000 0.461 692 S N -1.208 114.535 115.700 0.071 0.000 2.345 692 S HA -0.222 4.248 4.470 -0.000 0.000 0.220 692 S C 1.974 176.645 174.600 0.119 0.000 1.031 692 S CA 1.687 59.939 58.200 0.087 0.000 0.996 692 S CB -0.406 62.858 63.200 0.107 0.000 0.882 692 S HN 0.641 nan 8.310 nan 0.000 0.445 693 Y N 2.527 122.880 120.300 0.087 0.000 2.081 693 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 693 Y C 1.993 177.946 175.900 0.089 0.000 1.163 693 Y CA 1.978 60.156 58.100 0.130 0.000 1.135 693 Y CB -0.585 38.045 38.460 0.282 0.000 0.970 693 Y HN 0.252 nan 8.280 nan 0.000 0.498 694 L N -1.371 119.912 121.223 0.100 0.000 2.079 694 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 694 L C 2.810 179.631 176.870 -0.081 0.000 1.081 694 L CA 1.456 56.288 54.840 -0.013 0.000 0.752 694 L CB -1.273 40.803 42.059 0.028 0.000 0.896 694 L HN 0.413 nan 8.230 nan 0.000 0.433 695 c N 0.616 119.187 118.600 -0.050 0.000 2.446 695 c HA -0.143 4.427 4.570 -0.000 0.000 0.277 695 c C 2.342 176.393 174.090 -0.065 0.000 1.275 695 c CA 0.906 57.206 56.329 -0.047 0.000 1.727 695 c CB -0.756 41.738 42.510 -0.026 0.000 2.010 695 c HN 0.517 nan 8.230 nan 0.000 0.486 696 D N 0.541 120.885 120.400 -0.093 0.000 2.350 696 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 696 D C 1.688 177.887 176.300 -0.169 0.000 0.968 696 D CA 0.873 54.807 54.000 -0.110 0.000 0.894 696 D CB -0.285 40.455 40.800 -0.100 0.000 0.909 696 D HN 0.536 nan 8.370 nan 0.000 0.520 697 L N -0.357 120.728 121.223 -0.229 0.000 2.592 697 L HA 0.269 4.608 4.340 -0.000 0.000 0.227 697 L C 0.881 177.678 176.870 -0.123 0.000 1.127 697 L CA -0.223 54.488 54.840 -0.215 0.000 0.884 697 L CB 0.068 41.963 42.059 -0.273 0.000 1.065 697 L HN -0.131 nan 8.230 nan 0.000 0.457 698 A N 0.806 123.573 122.820 -0.089 0.000 2.337 698 A HA 0.753 5.073 4.320 -0.000 0.000 0.331 698 A C -2.516 175.051 177.584 -0.029 0.000 1.137 698 A CA -1.444 50.562 52.037 -0.052 0.000 0.807 698 A CB 0.765 19.747 19.000 -0.030 0.000 1.250 698 A HN -0.163 nan 8.150 nan 0.000 0.468 699 P HA 0.305 nan 4.420 nan 0.000 0.288 699 P C -0.742 176.570 177.300 0.021 0.000 1.267 699 P CA -0.247 62.847 63.100 -0.010 0.000 0.815 699 P CB 1.083 32.767 31.700 -0.027 0.000 0.989 700 E N 1.616 121.840 120.200 0.041 0.000 2.371 700 E HA 0.554 4.904 4.350 -0.000 0.000 0.257 700 E C -0.302 176.330 176.600 0.054 0.000 1.134 700 E CA -1.061 55.397 56.400 0.097 0.000 0.919 700 E CB 0.469 30.233 29.700 0.107 0.000 1.025 700 E HN 0.435 nan 8.360 nan 0.000 0.438 701 A N 1.833 124.695 122.820 0.070 0.000 2.337 701 A HA 0.619 4.939 4.320 -0.000 0.000 0.329 701 A C -2.025 175.552 177.584 -0.011 0.000 1.146 701 A CA -1.095 50.904 52.037 -0.063 0.000 0.800 701 A CB 0.280 19.082 19.000 -0.330 0.000 1.220 701 A HN 0.676 nan 8.150 nan 0.000 0.472 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 702 P CB 0.000 31.692 31.700 -0.013 0.000 0.726