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 1fns_1_A DATA FIRST_RESID 507 DATA SEQUENCE MYcSRLLDLV FLLDGSSRLS EAEFEVLKAF VVDMMERLRV 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 0.141 0.000 1.140 507 M CA 0.000 55.346 55.300 0.077 0.000 0.988 507 M CB 0.000 32.631 32.600 0.051 0.000 1.302 508 Y N 3.456 123.739 120.300 -0.028 0.000 2.358 508 Y HA 0.639 5.189 4.550 -0.000 0.000 0.324 508 Y C -1.581 174.291 175.900 -0.047 0.000 1.123 508 Y CA -0.947 57.127 58.100 -0.043 0.000 1.067 508 Y CB 1.517 39.941 38.460 -0.060 0.000 1.230 508 Y HN 0.839 nan 8.280 nan 0.000 0.429 509 c N 5.016 123.342 118.600 -0.456 0.000 2.239 509 c HA 0.654 5.224 4.570 -0.000 0.000 0.325 509 c C -0.032 173.838 174.090 -0.366 0.000 1.231 509 c CA -0.101 56.052 56.329 -0.292 0.000 1.652 509 c CB -0.852 41.543 42.510 -0.191 0.000 2.284 509 c HN 0.775 nan 8.230 nan 0.000 0.499 510 S N 6.879 122.471 115.700 -0.179 0.000 2.328 510 S HA 0.593 5.063 4.470 -0.000 0.000 0.204 510 S C -0.185 174.487 174.600 0.120 0.000 1.475 510 S CA -0.454 57.635 58.200 -0.186 0.000 1.148 510 S CB -0.452 62.564 63.200 -0.307 0.000 1.077 510 S HN 0.920 nan 8.310 nan 0.000 0.479 511 R N 1.411 122.067 120.500 0.261 0.000 2.870 511 R HA 0.487 4.827 4.340 -0.000 0.000 0.262 511 R C -1.167 175.290 176.300 0.262 0.000 1.112 511 R CA -1.019 55.257 56.100 0.293 0.000 0.976 511 R CB 0.973 31.339 30.300 0.111 0.000 1.261 511 R HN 0.341 nan 8.270 nan 0.000 0.453 512 L N 2.733 124.022 121.223 0.110 0.000 2.282 512 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 512 L C -0.900 175.977 176.870 0.013 0.000 1.075 512 L CA -0.389 54.464 54.840 0.022 0.000 0.839 512 L CB 0.448 42.476 42.059 -0.052 0.000 1.219 512 L HN 0.271 nan 8.230 nan 0.000 0.434 513 L N 2.945 124.185 121.223 0.028 0.000 2.505 513 L HA 0.563 4.903 4.340 -0.000 0.000 0.259 513 L C -1.560 175.325 176.870 0.026 0.000 0.952 513 L CA -0.241 54.603 54.840 0.008 0.000 0.840 513 L CB 2.496 44.551 42.059 -0.007 0.000 1.358 513 L HN 0.220 nan 8.230 nan 0.000 0.409 514 D N 4.311 124.731 120.400 0.033 0.000 2.414 514 D HA 0.451 5.091 4.640 -0.000 0.000 0.232 514 D C -1.118 175.225 176.300 0.071 0.000 1.070 514 D CA 0.131 54.184 54.000 0.089 0.000 0.839 514 D CB 1.869 42.784 40.800 0.190 0.000 1.079 514 D HN 0.429 nan 8.370 nan 0.000 0.521 515 L N 3.611 124.845 121.223 0.018 0.000 2.287 515 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 515 L C -1.203 175.609 176.870 -0.097 0.000 1.022 515 L CA -0.699 54.081 54.840 -0.101 0.000 0.814 515 L CB 1.683 43.597 42.059 -0.242 0.000 1.217 515 L HN 0.057 nan 8.230 nan 0.000 0.420 516 V N 6.328 126.204 119.914 -0.064 0.000 2.347 516 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 516 V C -0.353 175.742 176.094 0.001 0.000 1.021 516 V CA -0.325 61.995 62.300 0.034 0.000 0.847 516 V CB 0.894 32.792 31.823 0.125 0.000 0.990 516 V HN 0.505 nan 8.190 nan 0.000 0.444 517 F N 5.610 125.630 119.950 0.116 0.000 2.424 517 F HA 0.502 5.029 4.527 -0.000 0.000 0.356 517 F C 0.247 176.151 175.800 0.173 0.000 1.110 517 F CA -0.357 57.725 58.000 0.136 0.000 1.161 517 F CB 0.865 39.928 39.000 0.105 0.000 1.115 517 F HN 0.223 nan 8.300 nan 0.000 0.507 518 L N 5.823 127.271 121.223 0.375 0.000 2.295 518 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 518 L C -0.758 176.437 176.870 0.542 0.000 1.018 518 L CA -0.474 54.598 54.840 0.386 0.000 0.841 518 L CB 0.939 43.121 42.059 0.206 0.000 1.218 518 L HN 0.472 nan 8.230 nan 0.000 0.424 519 L N 2.640 124.171 121.223 0.513 0.000 2.264 519 L HA 0.337 4.676 4.340 -0.000 0.000 0.289 519 L C 0.218 177.119 176.870 0.051 0.000 1.044 519 L CA -0.604 54.462 54.840 0.378 0.000 0.807 519 L CB 1.459 43.722 42.059 0.341 0.000 1.192 519 L HN 0.534 nan 8.230 nan 0.000 0.425 520 D N 2.907 123.231 120.400 -0.127 0.000 2.412 520 D HA 0.013 4.652 4.640 -0.000 0.000 0.257 520 D C 0.908 177.038 176.300 -0.283 0.000 1.217 520 D CA 0.208 53.856 54.000 -0.588 0.000 0.897 520 D CB 1.753 42.467 40.800 -0.143 0.000 1.132 520 D HN 0.755 nan 8.370 nan 0.000 0.493 521 G N 2.659 111.192 108.800 -0.445 0.000 3.284 521 G HA2 0.020 3.980 3.960 -0.000 0.000 0.236 521 G HA3 0.020 3.980 3.960 -0.000 0.000 0.236 521 G C 0.759 175.447 174.900 -0.354 0.000 1.158 521 G CA 0.121 45.000 45.100 -0.368 0.000 0.774 521 G HN 0.518 nan 8.290 nan 0.000 0.545 522 S N -0.130 115.425 115.700 -0.241 0.000 2.634 522 S HA 0.266 4.736 4.470 -0.000 0.000 0.261 522 S C 1.634 176.147 174.600 -0.144 0.000 1.271 522 S CA 0.487 58.584 58.200 -0.171 0.000 0.985 522 S CB 1.421 64.567 63.200 -0.090 0.000 0.968 522 S HN 0.361 nan 8.310 nan 0.000 0.568 523 S N 0.180 115.817 115.700 -0.104 0.000 2.607 523 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 523 S C 1.418 176.030 174.600 0.020 0.000 0.969 523 S CA -0.412 57.779 58.200 -0.015 0.000 0.927 523 S CB -0.333 62.849 63.200 -0.030 0.000 0.772 523 S HN 0.616 nan 8.310 nan 0.000 0.533 524 R N 0.880 121.380 120.500 -0.001 0.000 2.237 524 R HA 0.253 4.593 4.340 -0.000 0.000 0.219 524 R C 0.319 176.674 176.300 0.092 0.000 1.080 524 R CA 0.354 56.470 56.100 0.026 0.000 0.995 524 R CB -0.731 29.593 30.300 0.040 0.000 0.875 524 R HN 0.479 nan 8.270 nan 0.000 0.462 525 L N 1.258 122.554 121.223 0.122 0.000 2.322 525 L HA 0.246 4.585 4.340 -0.000 0.000 0.281 525 L C 0.560 177.547 176.870 0.196 0.000 1.014 525 L CA -0.666 54.274 54.840 0.167 0.000 0.815 525 L CB 1.893 44.099 42.059 0.245 0.000 1.247 525 L HN -0.001 nan 8.230 nan 0.000 0.421 526 S N 0.597 116.351 115.700 0.089 0.000 2.617 526 S HA 0.064 4.534 4.470 -0.000 0.000 0.259 526 S C 0.951 175.363 174.600 -0.314 0.000 1.301 526 S CA -0.374 57.811 58.200 -0.025 0.000 0.984 526 S CB 1.260 64.434 63.200 -0.042 0.000 0.954 526 S HN 0.790 nan 8.310 nan 0.000 0.572 527 E N 0.768 120.535 120.200 -0.722 0.000 2.085 527 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 527 E C 2.068 178.445 176.600 -0.371 0.000 0.994 527 E CA 1.369 57.131 56.400 -1.064 0.000 0.801 527 E CB -0.580 28.712 29.700 -0.680 0.000 0.743 527 E HN 0.808 nan 8.360 nan 0.000 0.453 528 A N 0.796 123.494 122.820 -0.203 0.000 1.929 528 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 528 A C 1.889 179.449 177.584 -0.041 0.000 1.176 528 A CA 1.349 53.330 52.037 -0.093 0.000 0.628 528 A CB -0.379 18.581 19.000 -0.067 0.000 0.816 528 A HN 0.304 nan 8.150 nan 0.000 0.444 529 E N -1.312 118.877 120.200 -0.018 0.000 2.153 529 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 529 E C 1.666 178.318 176.600 0.087 0.000 0.988 529 E CA 1.042 57.460 56.400 0.030 0.000 0.811 529 E CB -0.246 29.486 29.700 0.053 0.000 0.746 529 E HN 0.742 nan 8.360 nan 0.000 0.466 530 F N 1.926 121.840 119.950 -0.061 0.000 2.234 530 F HA -0.172 4.354 4.527 -0.000 0.000 0.299 530 F C 2.185 177.976 175.800 -0.016 0.000 1.087 530 F CA 0.934 58.938 58.000 0.006 0.000 1.340 530 F CB 0.337 39.398 39.000 0.103 0.000 1.031 530 F HN -0.101 nan 8.300 nan 0.000 0.500 531 E N 0.094 120.278 120.200 -0.027 0.000 2.110 531 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 531 E C 2.458 178.986 176.600 -0.121 0.000 0.988 531 E CA 1.217 57.552 56.400 -0.108 0.000 0.804 531 E CB -0.627 29.040 29.700 -0.056 0.000 0.745 531 E HN 0.329 nan 8.360 nan 0.000 0.458 532 V N 1.509 121.380 119.914 -0.071 0.000 2.427 532 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 532 V C 2.414 178.479 176.094 -0.049 0.000 1.051 532 V CA 1.243 63.517 62.300 -0.045 0.000 1.048 532 V CB -0.499 31.312 31.823 -0.020 0.000 0.666 532 V HN 0.167 nan 8.190 nan 0.000 0.456 533 L N 0.390 121.552 121.223 -0.102 0.000 2.056 533 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 533 L C 2.340 179.124 176.870 -0.144 0.000 1.078 533 L CA 1.939 56.722 54.840 -0.095 0.000 0.749 533 L CB -0.731 41.245 42.059 -0.137 0.000 0.901 533 L HN 0.206 nan 8.230 nan 0.000 0.433 534 K N -0.395 119.793 120.400 -0.353 0.000 2.097 534 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 534 K C 2.114 178.589 176.600 -0.208 0.000 1.049 534 K CA 1.274 57.349 56.287 -0.353 0.000 0.933 534 K CB -0.429 31.813 32.500 -0.430 0.000 0.717 534 K HN 0.469 nan 8.250 nan 0.000 0.442 535 A N 1.135 123.876 122.820 -0.133 0.000 1.902 535 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 535 A C 2.014 179.569 177.584 -0.048 0.000 1.181 535 A CA 1.271 53.259 52.037 -0.082 0.000 0.623 535 A CB -0.722 18.252 19.000 -0.044 0.000 0.818 535 A HN 0.399 nan 8.150 nan 0.000 0.443 536 F N 0.822 120.695 119.950 -0.128 0.000 2.126 536 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 536 F C 2.132 177.855 175.800 -0.128 0.000 1.096 536 F CA 1.934 59.880 58.000 -0.092 0.000 1.255 536 F CB -0.398 38.566 39.000 -0.059 0.000 0.997 536 F HN 0.024 nan 8.300 nan 0.000 0.479 537 V N -0.209 119.516 119.914 -0.314 0.000 2.295 537 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 537 V C 2.449 178.191 176.094 -0.586 0.000 1.049 537 V CA 1.740 63.639 62.300 -0.667 0.000 1.024 537 V CB -0.819 30.610 31.823 -0.657 0.000 0.648 537 V HN 0.299 nan 8.190 nan 0.000 0.447 538 V N 0.199 119.894 119.914 -0.364 0.000 2.343 538 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 538 V C 2.284 178.251 176.094 -0.212 0.000 1.051 538 V CA 2.228 64.376 62.300 -0.254 0.000 1.036 538 V CB -0.728 30.991 31.823 -0.173 0.000 0.654 538 V HN 0.555 nan 8.190 nan 0.000 0.451 539 D N -0.519 119.755 120.400 -0.211 0.000 2.149 539 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 539 D C 2.185 178.364 176.300 -0.202 0.000 0.990 539 D CA 1.210 55.110 54.000 -0.166 0.000 0.839 539 D CB -0.237 40.486 40.800 -0.129 0.000 0.948 539 D HN 0.242 nan 8.370 nan 0.000 0.460 540 M N -0.358 119.034 119.600 -0.346 0.000 2.117 540 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 540 M C 2.302 178.554 176.300 -0.080 0.000 1.065 540 M CA 1.027 56.185 55.300 -0.238 0.000 1.114 540 M CB -0.754 31.714 32.600 -0.220 0.000 1.361 540 M HN 0.107 nan 8.290 nan 0.000 0.408 541 M N -0.353 119.187 119.600 -0.101 0.000 2.149 541 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 541 M C 1.769 178.051 176.300 -0.030 0.000 1.064 541 M CA 1.551 56.829 55.300 -0.036 0.000 1.102 541 M CB -0.507 32.045 32.600 -0.079 0.000 1.369 541 M HN 0.282 nan 8.290 nan 0.000 0.408 542 E N -0.056 120.122 120.200 -0.037 0.000 2.268 542 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 542 E C 1.280 177.929 176.600 0.081 0.000 0.995 542 E CA 0.686 57.098 56.400 0.020 0.000 0.836 542 E CB 0.042 29.742 29.700 -0.000 0.000 0.763 542 E HN 0.488 nan 8.360 nan 0.000 0.491 543 R N 0.129 120.634 120.500 0.008 0.000 2.466 543 R HA 0.263 4.603 4.340 -0.000 0.000 0.279 543 R C -0.251 175.883 176.300 -0.276 0.000 0.976 543 R CA -0.044 56.057 56.100 0.002 0.000 1.081 543 R CB 0.391 30.688 30.300 -0.005 0.000 1.215 543 R HN -0.020 nan 8.270 nan 0.000 0.546 544 L N -0.070 120.960 121.223 -0.321 0.000 2.370 544 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 544 L C 0.026 176.597 176.870 -0.498 0.000 1.002 544 L CA -1.081 53.502 54.840 -0.428 0.000 0.818 544 L CB 2.333 44.303 42.059 -0.149 0.000 1.325 544 L HN -0.076 nan 8.230 nan 0.000 0.418 545 R N 1.841 122.009 120.500 -0.554 0.000 2.893 545 R HA 0.287 4.627 4.340 -0.000 0.000 0.243 545 R C -0.995 175.286 176.300 -0.031 0.000 1.481 545 R CA -0.377 55.562 56.100 -0.268 0.000 1.250 545 R CB 0.099 30.195 30.300 -0.341 0.000 1.213 545 R HN 0.417 nan 8.270 nan 0.000 0.609 546 V N 3.352 123.271 119.914 0.009 0.000 2.450 546 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 546 V C 0.173 176.335 176.094 0.113 0.000 1.019 546 V CA 0.697 63.036 62.300 0.066 0.000 1.062 546 V CB 0.677 32.534 31.823 0.057 0.000 0.979 546 V HN 0.789 nan 8.190 nan 0.000 0.477 547 S N 3.958 119.750 115.700 0.152 0.000 2.614 547 S HA 0.208 4.678 4.470 -0.000 0.000 0.280 547 S C 0.198 174.885 174.600 0.146 0.000 1.111 547 S CA -0.683 57.624 58.200 0.178 0.000 0.847 547 S CB 1.747 65.131 63.200 0.306 0.000 1.079 547 S HN 0.534 nan 8.310 nan 0.000 0.452 548 Q N 1.987 121.844 119.800 0.095 0.000 2.234 548 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 548 Q C 1.180 177.180 176.000 -0.000 0.000 0.980 548 Q CA 1.408 57.239 55.803 0.046 0.000 0.869 548 Q CB -0.170 28.585 28.738 0.028 0.000 0.912 548 Q HN 0.656 nan 8.270 nan 0.000 0.436 549 K N -1.699 118.690 120.400 -0.018 0.000 2.400 549 K HA -0.029 4.290 4.320 -0.000 0.000 0.194 549 K C 0.801 177.121 176.600 -0.467 0.000 1.033 549 K CA 0.320 56.455 56.287 -0.253 0.000 1.021 549 K CB 0.346 32.651 32.500 -0.326 0.000 0.808 549 K HN 0.129 nan 8.250 nan 0.000 0.505 550 W N -0.375 120.927 121.300 0.004 0.000 4.478 550 W HA 0.182 4.842 4.660 -0.000 0.000 0.466 550 W C -0.109 176.399 176.519 -0.018 0.000 3.462 550 W CA -0.521 56.819 57.345 -0.008 0.000 1.151 550 W CB -0.065 29.391 29.460 -0.006 0.000 2.118 550 W HN -0.480 nan 8.180 nan 0.000 0.352 551 V N 2.947 123.014 119.914 0.255 0.000 2.364 551 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 551 V C -0.259 175.896 176.094 0.101 0.000 1.036 551 V CA -0.746 61.624 62.300 0.116 0.000 0.880 551 V CB 0.445 32.294 31.823 0.044 0.000 0.991 551 V HN 0.104 nan 8.190 nan 0.000 0.460 552 R N 3.087 123.636 120.500 0.082 0.000 2.536 552 R HA 0.811 5.151 4.340 -0.000 0.000 0.279 552 R C -0.530 175.824 176.300 0.089 0.000 1.001 552 R CA -0.596 55.553 56.100 0.082 0.000 1.027 552 R CB 1.984 32.325 30.300 0.068 0.000 1.096 552 R HN 0.671 nan 8.270 nan 0.000 0.502 553 V N -1.889 118.091 119.914 0.110 0.000 3.040 553 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 553 V C -0.916 175.274 176.094 0.160 0.000 1.115 553 V CA -0.964 61.434 62.300 0.164 0.000 0.998 553 V CB 1.974 33.954 31.823 0.262 0.000 1.042 553 V HN 0.887 nan 8.190 nan 0.000 0.433 554 A N 2.098 125.046 122.820 0.213 0.000 2.515 554 A HA 0.939 5.259 4.320 -0.000 0.000 0.298 554 A C -1.242 176.515 177.584 0.289 0.000 1.059 554 A CA -0.683 51.464 52.037 0.183 0.000 0.698 554 A CB 2.218 21.274 19.000 0.094 0.000 1.289 554 A HN 1.618 nan 8.150 nan 0.000 0.404 555 V N 1.708 121.766 119.914 0.239 0.000 2.569 555 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 555 V C -0.909 175.346 176.094 0.269 0.000 1.044 555 V CA -0.451 62.007 62.300 0.262 0.000 0.874 555 V CB 1.675 33.593 31.823 0.157 0.000 1.002 555 V HN 0.782 nan 8.190 nan 0.000 0.424 556 V N 3.666 123.747 119.914 0.279 0.000 2.588 556 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 556 V C -0.315 175.982 176.094 0.338 0.000 1.042 556 V CA -0.638 61.815 62.300 0.254 0.000 0.877 556 V CB 2.101 34.002 31.823 0.130 0.000 0.996 556 V HN 0.873 nan 8.190 nan 0.000 0.425 557 E N 4.632 125.063 120.200 0.385 0.000 2.156 557 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 557 E C -1.795 174.947 176.600 0.237 0.000 0.965 557 E CA -0.464 56.157 56.400 0.369 0.000 0.789 557 E CB 1.599 31.584 29.700 0.473 0.000 1.098 557 E HN 0.711 nan 8.360 nan 0.000 0.397 558 Y N 3.928 124.253 120.300 0.042 0.000 2.409 558 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 558 Y C 0.205 176.025 175.900 -0.134 0.000 0.973 558 Y CA -0.749 57.251 58.100 -0.168 0.000 1.064 558 Y CB 1.055 39.461 38.460 -0.089 0.000 1.207 558 Y HN 0.480 nan 8.280 nan 0.000 0.452 559 H N 0.652 119.760 119.070 0.063 0.000 4.439 559 H HA 0.312 4.868 4.556 -0.000 0.000 0.333 559 H C -1.000 174.371 175.328 0.071 0.000 1.354 559 H CA -0.554 55.482 56.048 -0.020 0.000 0.910 559 H CB -0.145 29.569 29.762 -0.080 0.000 1.131 559 H HN 0.574 nan 8.280 nan 0.000 0.641 560 D N 0.821 121.352 120.400 0.218 0.000 2.500 560 D HA 0.382 5.022 4.640 -0.000 0.000 0.219 560 D C 0.413 176.787 176.300 0.122 0.000 1.137 560 D CA 1.086 55.167 54.000 0.135 0.000 0.946 560 D CB -0.427 40.447 40.800 0.124 0.000 1.022 560 D HN 0.927 nan 8.370 nan 0.000 0.518 561 G N 1.585 110.361 108.800 -0.041 0.000 2.462 561 G HA2 0.251 4.211 3.960 -0.000 0.000 0.685 561 G HA3 0.251 4.211 3.960 -0.000 0.000 0.685 561 G C -0.851 173.769 174.900 -0.466 0.000 1.295 561 G CA -0.287 44.747 45.100 -0.111 0.000 0.941 561 G HN 0.987 nan 8.290 nan 0.000 0.554 562 S N -1.513 113.955 115.700 -0.386 0.000 2.625 562 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 562 S C -1.164 173.326 174.600 -0.183 0.000 1.161 562 S CA -0.254 57.694 58.200 -0.421 0.000 0.820 562 S CB 2.258 65.260 63.200 -0.331 0.000 1.137 562 S HN 2.117 nan 8.310 nan 0.000 0.470 563 H N 0.108 119.098 119.070 -0.134 0.000 2.744 563 H HA 0.698 5.254 4.556 -0.000 0.000 0.339 563 H C -0.485 174.772 175.328 -0.118 0.000 1.004 563 H CA 0.008 55.981 56.048 -0.126 0.000 1.257 563 H CB 1.373 31.092 29.762 -0.073 0.000 1.552 563 H HN 1.060 nan 8.280 nan 0.000 0.522 564 A N 4.881 127.293 122.820 -0.681 0.000 2.302 564 A HA 0.224 4.544 4.320 -0.000 0.000 0.295 564 A C -0.528 176.802 177.584 -0.424 0.000 1.235 564 A CA -0.329 51.502 52.037 -0.342 0.000 0.876 564 A CB -0.162 18.737 19.000 -0.170 0.000 1.133 564 A HN 0.925 nan 8.150 nan 0.000 0.533 565 Y N 2.277 122.547 120.300 -0.051 0.000 2.436 565 Y HA 0.317 4.867 4.550 -0.000 0.000 0.288 565 Y C 0.432 176.355 175.900 0.038 0.000 1.112 565 Y CA 0.742 58.876 58.100 0.056 0.000 1.220 565 Y CB 0.416 38.957 38.460 0.135 0.000 1.073 565 Y HN 0.501 nan 8.280 nan 0.000 0.552 566 I N -0.470 120.212 120.570 0.187 0.000 2.569 566 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 566 I C 0.025 176.196 176.117 0.091 0.000 1.088 566 I CA -0.860 60.514 61.300 0.124 0.000 1.047 566 I CB 2.104 40.182 38.000 0.130 0.000 1.237 566 I HN -0.078 nan 8.210 nan 0.000 0.421 567 G N 4.481 113.313 108.800 0.054 0.000 2.417 567 G HA2 0.547 4.507 3.960 -0.000 0.000 0.334 567 G HA3 0.547 4.507 3.960 -0.000 0.000 0.334 567 G C 0.635 175.548 174.900 0.022 0.000 1.150 567 G CA -0.591 44.524 45.100 0.024 0.000 0.923 567 G HN 0.660 nan 8.290 nan 0.000 0.485 568 L N 0.093 121.312 121.223 -0.007 0.000 2.129 568 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 568 L C 2.595 179.474 176.870 0.015 0.000 1.087 568 L CA 1.294 56.139 54.840 0.008 0.000 0.757 568 L CB -0.113 41.933 42.059 -0.021 0.000 0.896 568 L HN 0.524 nan 8.230 nan 0.000 0.434 569 K N -0.711 119.689 120.400 -0.000 0.000 2.426 569 K HA 0.025 4.344 4.320 -0.000 0.000 0.193 569 K C -0.211 176.398 176.600 0.015 0.000 1.028 569 K CA -0.138 56.152 56.287 0.005 0.000 1.047 569 K CB 0.011 32.507 32.500 -0.007 0.000 0.821 569 K HN 0.191 nan 8.250 nan 0.000 0.513 570 D N 2.199 122.613 120.400 0.023 0.000 2.472 570 D HA -0.019 4.621 4.640 -0.000 0.000 0.248 570 D C -0.193 176.127 176.300 0.034 0.000 1.174 570 D CA 0.544 54.561 54.000 0.029 0.000 0.883 570 D CB 0.470 41.293 40.800 0.039 0.000 1.149 570 D HN -0.059 nan 8.370 nan 0.000 0.488 571 R N 3.158 123.676 120.500 0.030 0.000 2.391 571 R HA 0.303 4.642 4.340 -0.000 0.000 0.310 571 R C 0.107 176.427 176.300 0.034 0.000 1.174 571 R CA -0.244 55.875 56.100 0.032 0.000 1.118 571 R CB 0.586 30.902 30.300 0.027 0.000 1.134 571 R HN 0.241 nan 8.270 nan 0.000 0.524 572 K N 1.238 121.661 120.400 0.039 0.000 2.512 572 K HA 0.331 4.650 4.320 -0.000 0.000 0.263 572 K C -0.682 175.941 176.600 0.040 0.000 0.966 572 K CA -1.128 55.181 56.287 0.037 0.000 0.851 572 K CB 2.629 35.153 32.500 0.039 0.000 1.395 572 K HN 0.235 nan 8.250 nan 0.000 0.440 573 R N 1.615 122.136 120.500 0.035 0.000 2.623 573 R HA 0.027 4.367 4.340 -0.000 0.000 0.271 573 R C -1.820 174.501 176.300 0.035 0.000 1.043 573 R CA -1.039 55.082 56.100 0.035 0.000 1.083 573 R CB 0.331 30.648 30.300 0.028 0.000 0.974 573 R HN 0.249 nan 8.270 nan 0.000 0.436 574 P HA -0.206 nan 4.420 nan 0.000 0.216 574 P C 1.028 178.339 177.300 0.019 0.000 1.150 574 P CA 1.749 64.869 63.100 0.035 0.000 0.843 574 P CB 0.158 31.884 31.700 0.043 0.000 0.787 575 S N -0.493 115.217 115.700 0.017 0.000 2.402 575 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 575 S C 2.084 176.687 174.600 0.006 0.000 1.021 575 S CA 1.359 59.563 58.200 0.007 0.000 0.974 575 S CB -0.939 62.265 63.200 0.008 0.000 0.800 575 S HN 0.076 nan 8.310 nan 0.000 0.484 576 E N 1.561 121.770 120.200 0.015 0.000 2.158 576 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 576 E C 1.848 178.459 176.600 0.019 0.000 0.982 576 E CA 0.842 57.253 56.400 0.018 0.000 0.823 576 E CB -0.578 29.137 29.700 0.026 0.000 0.766 576 E HN 0.626 nan 8.360 nan 0.000 0.468 577 L N -0.043 121.192 121.223 0.020 0.000 2.109 577 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 577 L C 2.643 179.505 176.870 -0.014 0.000 1.086 577 L CA 1.106 55.957 54.840 0.019 0.000 0.760 577 L CB -0.335 41.742 42.059 0.030 0.000 0.910 577 L HN 0.101 nan 8.230 nan 0.000 0.437 578 R N -0.298 120.187 120.500 -0.026 0.000 2.092 578 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 578 R C 2.390 178.656 176.300 -0.056 0.000 1.119 578 R CA 1.046 57.110 56.100 -0.059 0.000 0.970 578 R CB -0.302 29.967 30.300 -0.051 0.000 0.864 578 R HN 0.296 nan 8.270 nan 0.000 0.440 579 R N 1.148 121.631 120.500 -0.028 0.000 2.081 579 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 579 R C 2.157 178.446 176.300 -0.018 0.000 1.131 579 R CA 1.348 57.436 56.100 -0.021 0.000 0.960 579 R CB -0.210 30.089 30.300 -0.002 0.000 0.856 579 R HN 0.167 nan 8.270 nan 0.000 0.436 580 I N 0.807 121.378 120.570 0.002 0.000 2.226 580 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 580 I C 2.592 178.683 176.117 -0.043 0.000 1.100 580 I CA 1.332 62.649 61.300 0.030 0.000 1.374 580 I CB -0.363 37.687 38.000 0.085 0.000 1.057 580 I HN 0.284 nan 8.210 nan 0.000 0.413 581 A N 0.606 123.375 122.820 -0.085 0.000 1.902 581 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 581 A C 2.466 179.933 177.584 -0.195 0.000 1.181 581 A CA 2.221 54.154 52.037 -0.173 0.000 0.623 581 A CB -0.911 17.960 19.000 -0.216 0.000 0.818 581 A HN 0.530 nan 8.150 nan 0.000 0.443 582 S N -1.361 114.256 115.700 -0.139 0.000 2.474 582 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 582 S C 1.424 175.964 174.600 -0.099 0.000 0.997 582 S CA 1.229 59.355 58.200 -0.124 0.000 0.949 582 S CB -0.161 62.988 63.200 -0.085 0.000 0.766 582 S HN 0.519 nan 8.310 nan 0.000 0.517 583 Q N 0.935 120.683 119.800 -0.087 0.000 2.247 583 Q HA 0.380 4.720 4.340 -0.000 0.000 0.204 583 Q C -0.072 175.883 176.000 -0.074 0.000 0.872 583 Q CA -0.126 55.652 55.803 -0.042 0.000 0.951 583 Q CB 0.464 29.210 28.738 0.013 0.000 1.099 583 Q HN 0.423 nan 8.270 nan 0.000 0.501 584 V N 2.516 122.281 119.914 -0.247 0.000 2.644 584 V HA -0.127 3.993 4.120 -0.000 0.000 0.305 584 V C 0.728 176.821 176.094 -0.001 0.000 1.053 584 V CA 0.682 62.684 62.300 -0.497 0.000 1.186 584 V CB 0.148 31.627 31.823 -0.573 0.000 0.895 584 V HN 0.121 nan 8.190 nan 0.000 0.490 585 K N 4.243 124.720 120.400 0.128 0.000 2.298 585 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 585 K C -0.392 176.335 176.600 0.211 0.000 1.032 585 K CA -0.409 56.002 56.287 0.207 0.000 0.958 585 K CB 0.544 33.145 32.500 0.168 0.000 0.978 585 K HN 0.605 nan 8.250 nan 0.000 0.472 586 Y N 1.834 122.147 120.300 0.022 0.000 2.442 586 Y HA 0.096 4.645 4.550 -0.000 0.000 0.330 586 Y C 0.668 176.403 175.900 -0.275 0.000 1.129 586 Y CA 0.072 58.009 58.100 -0.271 0.000 1.365 586 Y CB 0.809 39.195 38.460 -0.124 0.000 1.233 586 Y HN 0.725 nan 8.280 nan 0.000 0.529 587 A N 4.170 126.434 122.820 -0.926 0.000 1.909 587 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 587 A C 1.704 178.709 177.584 -0.965 0.000 1.247 587 A CA 0.524 52.122 52.037 -0.732 0.000 0.660 587 A CB -1.059 17.649 19.000 -0.488 0.000 0.910 587 A HN 1.714 nan 8.150 nan 0.000 0.465 588 G N 0.761 108.733 108.800 -1.380 0.000 2.249 588 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.273 588 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.273 588 G C 0.411 175.069 174.900 -0.403 0.000 1.036 588 G CA 0.777 45.339 45.100 -0.895 0.000 0.824 588 G HN 1.561 nan 8.290 nan 0.000 0.504 589 S N -1.467 114.026 115.700 -0.344 0.000 2.584 589 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 589 S C 1.309 175.836 174.600 -0.122 0.000 1.346 589 S CA 0.545 58.630 58.200 -0.192 0.000 1.018 589 S CB 1.628 64.762 63.200 -0.110 0.000 0.899 589 S HN 0.584 nan 8.310 nan 0.000 0.542 590 Q N 0.329 120.082 119.800 -0.078 0.000 2.123 590 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 590 Q C -0.257 175.723 176.000 -0.034 0.000 0.966 590 Q CA 0.959 56.730 55.803 -0.054 0.000 0.845 590 Q CB 0.107 28.823 28.738 -0.038 0.000 0.907 590 Q HN 0.661 nan 8.270 nan 0.000 0.439 591 V N 0.230 120.138 119.914 -0.010 0.000 2.823 591 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 591 V C -0.970 175.151 176.094 0.045 0.000 1.072 591 V CA -0.598 61.716 62.300 0.024 0.000 0.937 591 V CB 1.747 33.597 31.823 0.046 0.000 1.013 591 V HN 0.175 nan 8.190 nan 0.000 0.430 592 A N 2.182 125.043 122.820 0.069 0.000 2.410 592 A HA 0.652 4.972 4.320 -0.000 0.000 0.289 592 A C -0.204 177.556 177.584 0.293 0.000 1.200 592 A CA -0.359 51.737 52.037 0.098 0.000 0.751 592 A CB 1.332 20.252 19.000 -0.134 0.000 1.161 592 A HN 0.750 nan 8.150 nan 0.000 0.459 593 S N 2.145 118.028 115.700 0.305 0.000 2.422 593 S HA 0.282 4.752 4.470 -0.000 0.000 0.283 593 S C 1.631 176.367 174.600 0.225 0.000 1.163 593 S CA 0.260 58.605 58.200 0.242 0.000 1.054 593 S CB 0.024 63.320 63.200 0.159 0.000 0.967 593 S HN 1.011 nan 8.310 nan 0.000 0.499 594 T N 2.871 117.558 114.554 0.222 0.000 2.821 594 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 594 T C 1.955 176.747 174.700 0.155 0.000 1.046 594 T CA 1.486 63.643 62.100 0.095 0.000 1.139 594 T CB -0.540 68.481 68.868 0.255 0.000 0.871 594 T HN 0.506 nan 8.240 nan 0.000 0.454 595 S N 1.354 117.238 115.700 0.307 0.000 2.359 595 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 595 S C 2.195 176.878 174.600 0.138 0.000 1.035 595 S CA 1.176 59.608 58.200 0.386 0.000 1.018 595 S CB -0.363 63.121 63.200 0.473 0.000 0.876 595 S HN 0.505 nan 8.310 nan 0.000 0.448 596 E N 0.536 120.788 120.200 0.087 0.000 2.106 596 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 596 E C 2.213 178.782 176.600 -0.053 0.000 0.984 596 E CA 0.580 56.981 56.400 0.003 0.000 0.806 596 E CB -0.659 29.068 29.700 0.045 0.000 0.750 596 E HN 0.341 nan 8.360 nan 0.000 0.458 597 V N 0.918 120.770 119.914 -0.104 0.000 2.548 597 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 597 V C 2.205 178.241 176.094 -0.095 0.000 1.055 597 V CA 0.920 63.128 62.300 -0.153 0.000 1.065 597 V CB -0.188 31.341 31.823 -0.489 0.000 0.681 597 V HN 0.167 nan 8.190 nan 0.000 0.462 598 L N -0.168 120.978 121.223 -0.128 0.000 2.093 598 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 598 L C 2.540 179.278 176.870 -0.220 0.000 1.085 598 L CA 1.936 56.704 54.840 -0.121 0.000 0.755 598 L CB -0.620 41.382 42.059 -0.095 0.000 0.904 598 L HN 0.304 nan 8.230 nan 0.000 0.435 599 K N -0.108 120.044 120.400 -0.413 0.000 2.009 599 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 599 K C 2.341 178.875 176.600 -0.109 0.000 1.049 599 K CA 1.869 57.832 56.287 -0.541 0.000 0.929 599 K CB -0.360 31.737 32.500 -0.672 0.000 0.714 599 K HN 0.134 nan 8.250 nan 0.000 0.440 600 Y N 1.806 122.023 120.300 -0.140 0.000 2.165 600 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 600 Y C 2.192 178.044 175.900 -0.081 0.000 1.155 600 Y CA 2.429 60.487 58.100 -0.071 0.000 1.164 600 Y CB -0.578 37.834 38.460 -0.079 0.000 0.978 600 Y HN 0.108 nan 8.280 nan 0.000 0.513 601 T N 0.978 115.523 114.554 -0.015 0.000 2.746 601 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 601 T C 1.758 176.402 174.700 -0.093 0.000 1.039 601 T CA 1.496 63.559 62.100 -0.062 0.000 1.142 601 T CB -0.625 68.279 68.868 0.061 0.000 0.866 601 T HN 0.319 nan 8.240 nan 0.000 0.444 602 L N 0.249 121.375 121.223 -0.163 0.000 2.005 602 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 602 L C 1.711 178.356 176.870 -0.375 0.000 1.072 602 L CA 1.842 56.502 54.840 -0.301 0.000 0.744 602 L CB -0.713 40.989 42.059 -0.594 0.000 0.895 602 L HN 0.165 nan 8.230 nan 0.000 0.433 603 F N -1.279 118.596 119.950 -0.125 0.000 2.664 603 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 603 F C 2.255 177.930 175.800 -0.208 0.000 1.125 603 F CA 0.363 58.285 58.000 -0.131 0.000 1.444 603 F CB -0.200 38.732 39.000 -0.113 0.000 1.114 603 F HN 0.159 nan 8.300 nan 0.000 0.576 604 Q N -0.301 119.360 119.800 -0.232 0.000 2.627 604 Q HA 0.218 4.558 4.340 -0.000 0.000 0.201 604 Q C 2.512 178.253 176.000 -0.433 0.000 0.912 604 Q CA 0.574 56.134 55.803 -0.406 0.000 0.877 604 Q CB -0.469 27.756 28.738 -0.855 0.000 1.125 604 Q HN 0.306 nan 8.270 nan 0.000 0.637 605 I N 0.431 120.640 120.570 -0.602 0.000 2.163 605 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 605 I C 0.833 176.515 176.117 -0.724 0.000 1.085 605 I CA 1.402 62.302 61.300 -0.667 0.000 1.347 605 I CB -0.104 37.411 38.000 -0.808 0.000 1.044 605 I HN 0.016 nan 8.210 nan 0.000 0.408 606 F N 0.776 120.636 119.950 -0.149 0.000 2.837 606 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 606 F C 2.089 177.825 175.800 -0.106 0.000 1.161 606 F CA -0.337 57.593 58.000 -0.117 0.000 1.353 606 F CB -0.625 38.302 39.000 -0.122 0.000 0.951 606 F HN -0.016 nan 8.300 nan 0.000 0.508 607 S N -0.771 114.929 115.700 -0.001 0.000 2.383 607 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 607 S C 0.804 175.429 174.600 0.041 0.000 1.030 607 S CA 0.961 59.177 58.200 0.026 0.000 1.002 607 S CB -0.106 63.095 63.200 0.002 0.000 0.829 607 S HN 0.230 nan 8.310 nan 0.000 0.467 608 K N 0.401 120.826 120.400 0.041 0.000 2.385 608 K HA 0.492 4.812 4.320 -0.000 0.000 0.248 608 K C -1.266 175.384 176.600 0.082 0.000 0.955 608 K CA -0.787 55.526 56.287 0.044 0.000 0.816 608 K CB 1.722 34.234 32.500 0.020 0.000 1.250 608 K HN 0.068 nan 8.250 nan 0.000 0.434 609 I N 3.332 123.938 120.570 0.061 0.000 2.310 609 I HA 0.052 4.221 4.170 -0.000 0.000 0.287 609 I C 0.566 176.709 176.117 0.043 0.000 1.073 609 I CA -0.114 61.228 61.300 0.070 0.000 1.216 609 I CB 0.527 38.533 38.000 0.010 0.000 1.415 609 I HN 0.522 nan 8.210 nan 0.000 0.480 610 D N 4.954 125.389 120.400 0.058 0.000 2.178 610 D HA -0.057 4.582 4.640 -0.000 0.000 0.202 610 D C 0.711 177.020 176.300 0.015 0.000 0.974 610 D CA 1.238 55.256 54.000 0.029 0.000 0.841 610 D CB 0.381 41.197 40.800 0.028 0.000 0.953 610 D HN 0.448 nan 8.370 nan 0.000 0.478 611 R N 0.893 121.406 120.500 0.022 0.000 2.443 611 R HA 0.196 4.536 4.340 -0.000 0.000 0.287 611 R C -1.925 174.364 176.300 -0.019 0.000 1.425 611 R CA -1.111 54.986 56.100 -0.005 0.000 1.300 611 R CB 1.817 32.114 30.300 -0.004 0.000 1.129 611 R HN -0.008 nan 8.270 nan 0.000 0.577 612 P HA -0.167 nan 4.420 nan 0.000 0.233 612 P C 0.630 177.901 177.300 -0.048 0.000 1.167 612 P CA 0.970 64.045 63.100 -0.041 0.000 0.770 612 P CB 0.468 32.146 31.700 -0.036 0.000 0.837 613 E N 0.238 120.409 120.200 -0.049 0.000 2.435 613 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 613 E C 0.668 177.233 176.600 -0.058 0.000 1.029 613 E CA 0.097 56.463 56.400 -0.056 0.000 0.865 613 E CB -0.417 29.243 29.700 -0.067 0.000 0.833 613 E HN 0.084 nan 8.360 nan 0.000 0.510 614 A N 0.843 123.632 122.820 -0.052 0.000 2.269 614 A HA 0.541 4.860 4.320 -0.000 0.000 0.319 614 A C 0.005 177.554 177.584 -0.059 0.000 1.110 614 A CA -0.516 51.493 52.037 -0.046 0.000 0.847 614 A CB 1.172 20.157 19.000 -0.026 0.000 1.161 614 A HN 0.116 nan 8.150 nan 0.000 0.497 615 S N -0.606 115.057 115.700 -0.060 0.000 2.672 615 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 615 S C -0.032 174.509 174.600 -0.099 0.000 1.207 615 S CA -0.432 57.716 58.200 -0.087 0.000 1.002 615 S CB 0.691 63.843 63.200 -0.081 0.000 0.998 615 S HN 0.590 nan 8.310 nan 0.000 0.542 616 R N 0.822 121.226 120.500 -0.160 0.000 2.561 616 R HA 0.656 4.996 4.340 -0.000 0.000 0.297 616 R C -1.204 174.996 176.300 -0.167 0.000 0.969 616 R CA -0.318 55.659 56.100 -0.205 0.000 0.879 616 R CB 1.437 31.408 30.300 -0.548 0.000 1.178 616 R HN 0.487 nan 8.270 nan 0.000 0.445 617 I N 1.424 121.951 120.570 -0.073 0.000 2.569 617 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 617 I C -0.654 175.468 176.117 0.009 0.000 1.088 617 I CA -0.951 60.323 61.300 -0.045 0.000 1.047 617 I CB 2.349 40.322 38.000 -0.045 0.000 1.237 617 I HN 0.644 nan 8.210 nan 0.000 0.421 618 A N 6.450 129.287 122.820 0.029 0.000 2.256 618 A HA 0.614 4.934 4.320 -0.000 0.000 0.317 618 A C -0.930 176.686 177.584 0.053 0.000 1.318 618 A CA -0.395 51.681 52.037 0.066 0.000 0.894 618 A CB 0.593 19.641 19.000 0.081 0.000 1.165 618 A HN 0.567 nan 8.150 nan 0.000 0.525 619 L N 3.923 125.163 121.223 0.028 0.000 2.282 619 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 619 L C -0.558 176.409 176.870 0.161 0.000 1.075 619 L CA -0.488 54.397 54.840 0.074 0.000 0.839 619 L CB 0.751 42.798 42.059 -0.019 0.000 1.219 619 L HN 0.614 nan 8.230 nan 0.000 0.434 620 L N 6.276 127.600 121.223 0.169 0.000 2.302 620 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 620 L C -0.786 176.233 176.870 0.248 0.000 1.090 620 L CA 0.112 55.070 54.840 0.196 0.000 0.866 620 L CB 0.318 42.463 42.059 0.145 0.000 1.244 620 L HN 0.477 nan 8.230 nan 0.000 0.435 621 L N 6.506 127.915 121.223 0.310 0.000 2.312 621 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 621 L C -0.091 176.954 176.870 0.292 0.000 1.091 621 L CA 0.257 55.258 54.840 0.267 0.000 0.846 621 L CB 0.239 42.462 42.059 0.272 0.000 1.219 621 L HN 0.608 nan 8.230 nan 0.000 0.439 622 M N 2.861 122.600 119.600 0.232 0.000 2.294 622 M HA 0.521 5.001 4.480 -0.000 0.000 0.335 622 M C 0.321 176.713 176.300 0.153 0.000 1.079 622 M CA -0.138 55.300 55.300 0.229 0.000 0.982 622 M CB 2.130 34.862 32.600 0.219 0.000 1.651 622 M HN 0.569 nan 8.290 nan 0.000 0.437 623 A N 1.349 124.250 122.820 0.136 0.000 2.661 623 A HA 0.521 4.841 4.320 -0.000 0.000 0.278 623 A C 0.107 177.770 177.584 0.130 0.000 1.090 623 A CA -0.005 52.103 52.037 0.118 0.000 0.969 623 A CB 0.354 19.421 19.000 0.111 0.000 1.240 623 A HN 0.799 nan 8.150 nan 0.000 0.578 624 S N -1.066 114.708 115.700 0.125 0.000 2.752 624 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 624 S C -0.998 173.664 174.600 0.104 0.000 1.189 624 S CA -0.599 57.669 58.200 0.113 0.000 0.835 624 S CB 1.296 64.533 63.200 0.062 0.000 1.192 624 S HN 0.384 nan 8.310 nan 0.000 0.506 625 Q N 1.004 120.851 119.800 0.078 0.000 2.290 625 Q HA 0.346 4.686 4.340 -0.000 0.000 0.269 625 Q C -0.748 175.277 176.000 0.042 0.000 1.016 625 Q CA -0.464 55.372 55.803 0.054 0.000 0.754 625 Q CB 1.354 30.122 28.738 0.049 0.000 1.247 625 Q HN 0.791 nan 8.270 nan 0.000 0.451 626 E N 3.479 123.707 120.200 0.046 0.000 2.392 626 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 626 E C -2.188 174.429 176.600 0.028 0.000 1.108 626 E CA -1.749 54.682 56.400 0.051 0.000 0.916 626 E CB 0.138 29.886 29.700 0.079 0.000 0.989 626 E HN 0.313 nan 8.360 nan 0.000 0.432 627 P HA -0.048 nan 4.420 nan 0.000 0.267 627 P C 0.071 177.383 177.300 0.020 0.000 1.200 627 P CA 0.059 63.173 63.100 0.023 0.000 0.772 627 P CB 0.516 32.233 31.700 0.027 0.000 0.855 628 Q N 1.718 121.525 119.800 0.011 0.000 2.135 628 Q HA -0.260 4.079 4.340 -0.000 0.000 0.204 628 Q C 2.061 178.074 176.000 0.023 0.000 0.981 628 Q CA 1.640 57.447 55.803 0.006 0.000 0.856 628 Q CB -0.300 28.439 28.738 0.001 0.000 0.902 628 Q HN 0.479 nan 8.270 nan 0.000 0.425 629 R N 0.157 120.675 120.500 0.029 0.000 2.159 629 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 629 R C 1.836 178.172 176.300 0.060 0.000 1.131 629 R CA 1.649 57.772 56.100 0.039 0.000 0.982 629 R CB -0.358 29.963 30.300 0.035 0.000 0.868 629 R HN 0.237 nan 8.270 nan 0.000 0.453 630 M N 0.933 120.574 119.600 0.069 0.000 2.476 630 M HA 0.031 4.511 4.480 -0.000 0.000 0.262 630 M C 1.080 177.465 176.300 0.141 0.000 1.079 630 M CA 1.039 56.401 55.300 0.104 0.000 1.104 630 M CB 0.286 32.946 32.600 0.100 0.000 1.409 630 M HN 0.159 nan 8.290 nan 0.000 0.467 631 S N -0.212 115.549 115.700 0.103 0.000 2.593 631 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 631 S C 1.537 176.216 174.600 0.131 0.000 0.966 631 S CA -0.011 58.264 58.200 0.125 0.000 0.914 631 S CB -0.215 62.983 63.200 -0.004 0.000 0.776 631 S HN 0.404 nan 8.310 nan 0.000 0.523 632 R N 2.355 122.910 120.500 0.091 0.000 2.119 632 R HA -0.107 4.233 4.340 -0.000 0.000 0.246 632 R C 0.774 177.079 176.300 0.007 0.000 1.146 632 R CA 1.546 57.676 56.100 0.050 0.000 0.962 632 R CB -0.109 30.215 30.300 0.041 0.000 0.863 632 R HN 0.221 nan 8.270 nan 0.000 0.442 633 N N -0.342 118.331 118.700 -0.045 0.000 2.270 633 N HA -0.034 4.706 4.740 -0.000 0.000 0.198 633 N C 0.748 175.997 175.510 -0.435 0.000 1.117 633 N CA 0.008 52.854 53.050 -0.339 0.000 0.845 633 N CB -0.037 38.046 38.487 -0.674 0.000 0.980 633 N HN 0.146 nan 8.380 nan 0.000 0.486 634 F N 1.716 121.565 119.950 -0.169 0.000 2.045 634 F HA -0.322 4.204 4.527 -0.000 0.000 0.297 634 F C 1.930 177.704 175.800 -0.044 0.000 1.114 634 F CA 1.635 59.628 58.000 -0.013 0.000 1.207 634 F CB -0.350 38.676 39.000 0.042 0.000 0.964 634 F HN -0.136 nan 8.300 nan 0.000 0.486 635 V N 0.614 120.557 119.914 0.049 0.000 2.594 635 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 635 V C 2.385 178.383 176.094 -0.160 0.000 1.069 635 V CA 2.127 64.388 62.300 -0.066 0.000 1.082 635 V CB -0.743 31.119 31.823 0.066 0.000 0.680 635 V HN 0.323 nan 8.190 nan 0.000 0.469 636 R N -1.292 119.078 120.500 -0.216 0.000 2.090 636 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 636 R C 2.337 178.537 176.300 -0.167 0.000 1.110 636 R CA 1.422 57.401 56.100 -0.201 0.000 0.973 636 R CB -0.352 29.805 30.300 -0.238 0.000 0.869 636 R HN 0.480 nan 8.270 nan 0.000 0.440 637 Y N 0.303 120.537 120.300 -0.110 0.000 2.181 637 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 637 Y C 2.387 178.142 175.900 -0.243 0.000 1.146 637 Y CA 0.460 58.463 58.100 -0.162 0.000 1.164 637 Y CB -0.880 37.489 38.460 -0.151 0.000 0.982 637 Y HN -0.206 nan 8.280 nan 0.000 0.515 638 V N -0.016 119.777 119.914 -0.203 0.000 2.407 638 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 638 V C 2.363 178.377 176.094 -0.134 0.000 1.055 638 V CA 1.758 63.921 62.300 -0.228 0.000 1.049 638 V CB -0.579 31.037 31.823 -0.345 0.000 0.662 638 V HN 0.374 nan 8.190 nan 0.000 0.455 639 Q N 0.276 120.009 119.800 -0.111 0.000 2.119 639 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 639 Q C 2.441 178.396 176.000 -0.075 0.000 0.972 639 Q CA 1.807 57.563 55.803 -0.077 0.000 0.847 639 Q CB -0.746 27.956 28.738 -0.060 0.000 0.903 639 Q HN 0.689 nan 8.270 nan 0.000 0.433 640 G N 0.814 109.570 108.800 -0.074 0.000 2.418 640 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 640 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 640 G C 1.579 176.400 174.900 -0.132 0.000 1.158 640 G CA 0.473 45.515 45.100 -0.096 0.000 0.771 640 G HN 0.248 nan 8.290 nan 0.000 0.545 641 L N 0.120 121.262 121.223 -0.135 0.000 2.046 641 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 641 L C 2.817 179.603 176.870 -0.140 0.000 1.077 641 L CA 1.563 56.315 54.840 -0.145 0.000 0.747 641 L CB -0.326 41.658 42.059 -0.124 0.000 0.896 641 L HN 0.203 nan 8.230 nan 0.000 0.432 642 K N 0.692 121.027 120.400 -0.109 0.000 2.103 642 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 642 K C 2.091 178.635 176.600 -0.093 0.000 1.048 642 K CA 1.583 57.814 56.287 -0.093 0.000 0.930 642 K CB 0.047 32.506 32.500 -0.069 0.000 0.716 642 K HN 0.197 nan 8.250 nan 0.000 0.444 643 K N 0.291 120.639 120.400 -0.087 0.000 2.211 643 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 643 K C 1.480 178.027 176.600 -0.089 0.000 1.050 643 K CA 1.087 57.329 56.287 -0.075 0.000 0.945 643 K CB 0.162 32.627 32.500 -0.059 0.000 0.732 643 K HN 0.081 nan 8.250 nan 0.000 0.451 644 K N 0.697 121.025 120.400 -0.120 0.000 2.417 644 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 644 K C -0.531 175.955 176.600 -0.190 0.000 1.023 644 K CA 0.121 56.321 56.287 -0.144 0.000 1.122 644 K CB 0.448 32.851 32.500 -0.161 0.000 0.850 644 K HN 0.031 nan 8.250 nan 0.000 0.521 645 K N 0.582 120.882 120.400 -0.166 0.000 3.150 645 K HA -0.132 4.188 4.320 -0.000 0.000 0.267 645 K C -0.825 175.627 176.600 -0.247 0.000 1.028 645 K CA 0.282 56.468 56.287 -0.169 0.000 0.753 645 K CB -1.947 30.469 32.500 -0.141 0.000 1.288 645 K HN -0.031 nan 8.250 nan 0.000 0.473 646 V N 2.170 121.918 119.914 -0.277 0.000 2.347 646 V HA 0.318 4.438 4.120 -0.000 0.000 0.280 646 V C 0.755 176.742 176.094 -0.180 0.000 1.021 646 V CA -0.653 61.440 62.300 -0.345 0.000 0.847 646 V CB 1.250 32.800 31.823 -0.454 0.000 0.990 646 V HN 0.196 nan 8.190 nan 0.000 0.444 647 I N 5.089 125.579 120.570 -0.132 0.000 2.529 647 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 647 I C -0.117 175.990 176.117 -0.017 0.000 1.082 647 I CA -0.066 61.202 61.300 -0.054 0.000 1.406 647 I CB 1.316 39.300 38.000 -0.027 0.000 1.405 647 I HN 0.272 nan 8.210 nan 0.000 0.548 648 V N 7.524 127.444 119.914 0.010 0.000 2.347 648 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 648 V C 0.073 176.220 176.094 0.088 0.000 1.021 648 V CA -0.520 61.802 62.300 0.037 0.000 0.847 648 V CB 1.457 33.287 31.823 0.012 0.000 0.990 648 V HN 0.389 nan 8.190 nan 0.000 0.444 649 I N 7.977 128.621 120.570 0.123 0.000 2.371 649 I HA 0.357 4.527 4.170 -0.000 0.000 0.282 649 I C -2.326 173.907 176.117 0.193 0.000 1.031 649 I CA -2.573 58.840 61.300 0.189 0.000 1.180 649 I CB 1.584 39.745 38.000 0.268 0.000 1.336 649 I HN 0.390 nan 8.210 nan 0.000 0.467 650 P HA 0.217 nan 4.420 nan 0.000 0.281 650 P C -0.550 176.874 177.300 0.206 0.000 1.252 650 P CA -0.259 62.945 63.100 0.173 0.000 0.778 650 P CB 1.954 33.740 31.700 0.144 0.000 0.895 651 V N 3.936 123.969 119.914 0.198 0.000 2.325 651 V HA 0.412 4.531 4.120 -0.000 0.000 0.280 651 V C 0.970 177.141 176.094 0.127 0.000 1.016 651 V CA -0.530 61.880 62.300 0.183 0.000 0.818 651 V CB 1.220 33.122 31.823 0.131 0.000 1.019 651 V HN 0.737 nan 8.190 nan 0.000 0.434 652 G N 5.203 114.068 108.800 0.108 0.000 2.380 652 G HA2 0.620 4.580 3.960 -0.000 0.000 0.262 652 G HA3 0.620 4.580 3.960 -0.000 0.000 0.262 652 G C -0.614 174.318 174.900 0.053 0.000 1.243 652 G CA -0.193 44.955 45.100 0.080 0.000 0.865 652 G HN 0.628 nan 8.290 nan 0.000 0.513 653 I N 2.009 122.611 120.570 0.053 0.000 2.439 653 I HA 0.576 4.746 4.170 -0.000 0.000 0.285 653 I C 0.578 176.718 176.117 0.038 0.000 1.021 653 I CA -0.173 61.145 61.300 0.030 0.000 1.091 653 I CB 1.614 39.630 38.000 0.026 0.000 1.242 653 I HN 1.001 nan 8.210 nan 0.000 0.439 654 G N 7.297 116.108 108.800 0.017 0.000 2.781 654 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.683 654 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.683 654 G C -2.285 172.597 174.900 -0.029 0.000 1.390 654 G CA -0.625 44.482 45.100 0.011 0.000 0.850 654 G HN 0.492 nan 8.290 nan 0.000 0.557 655 P HA 0.002 nan 4.420 nan 0.000 0.233 655 P C 0.776 177.869 177.300 -0.344 0.000 1.167 655 P CA 1.344 64.306 63.100 -0.230 0.000 0.770 655 P CB -0.049 31.472 31.700 -0.299 0.000 0.837 656 H N -0.515 118.567 119.070 0.020 0.000 2.551 656 H HA 0.419 4.975 4.556 -0.000 0.000 0.271 656 H C 0.882 176.226 175.328 0.026 0.000 0.984 656 H CA -0.219 55.842 56.048 0.021 0.000 1.164 656 H CB -0.056 29.718 29.762 0.021 0.000 1.437 656 H HN 0.110 nan 8.280 nan 0.000 0.550 657 A N 1.256 124.128 122.820 0.087 0.000 2.511 657 A HA -0.054 4.266 4.320 -0.000 0.000 0.242 657 A C 0.589 178.208 177.584 0.059 0.000 1.069 657 A CA -0.297 51.789 52.037 0.082 0.000 0.763 657 A CB -0.010 19.029 19.000 0.065 0.000 1.001 657 A HN 0.416 nan 8.150 nan 0.000 0.498 658 N N 2.455 121.191 118.700 0.060 0.000 2.498 658 N HA 0.020 4.760 4.740 -0.000 0.000 0.277 658 N C 0.738 176.251 175.510 0.006 0.000 1.208 658 N CA -0.131 52.931 53.050 0.020 0.000 1.029 658 N CB -0.007 38.476 38.487 -0.007 0.000 1.403 658 N HN 0.608 nan 8.380 nan 0.000 0.500 659 L N 3.950 125.175 121.223 0.003 0.000 2.079 659 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 659 L C 2.348 179.211 176.870 -0.011 0.000 1.081 659 L CA 1.603 56.443 54.840 0.000 0.000 0.752 659 L CB -0.390 41.666 42.059 -0.006 0.000 0.896 659 L HN 0.527 nan 8.230 nan 0.000 0.433 660 K N -1.015 119.367 120.400 -0.031 0.000 2.032 660 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 660 K C 2.077 178.641 176.600 -0.060 0.000 1.048 660 K CA 1.857 58.117 56.287 -0.045 0.000 0.927 660 K CB -0.120 32.340 32.500 -0.067 0.000 0.712 660 K HN 0.447 nan 8.250 nan 0.000 0.441 661 Q N 0.194 119.922 119.800 -0.121 0.000 2.119 661 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 661 Q C 2.182 178.234 176.000 0.087 0.000 0.972 661 Q CA 1.328 57.031 55.803 -0.166 0.000 0.847 661 Q CB -0.013 28.497 28.738 -0.380 0.000 0.903 661 Q HN 0.418 nan 8.270 nan 0.000 0.433 662 I N 0.427 121.035 120.570 0.063 0.000 2.179 662 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 662 I C 2.167 178.325 176.117 0.068 0.000 1.088 662 I CA 0.917 62.268 61.300 0.084 0.000 1.357 662 I CB -0.172 37.860 38.000 0.054 0.000 1.051 662 I HN 0.141 nan 8.210 nan 0.000 0.409 663 R N 0.216 120.741 120.500 0.042 0.000 2.092 663 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 663 R C 2.116 178.452 176.300 0.059 0.000 1.119 663 R CA 0.961 57.080 56.100 0.032 0.000 0.970 663 R CB -1.127 29.181 30.300 0.013 0.000 0.864 663 R HN 0.261 nan 8.270 nan 0.000 0.440 664 L N 1.044 122.325 121.223 0.096 0.000 2.083 664 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 664 L C 2.149 179.119 176.870 0.166 0.000 1.083 664 L CA 1.364 56.292 54.840 0.147 0.000 0.752 664 L CB -0.598 41.599 42.059 0.230 0.000 0.899 664 L HN 0.059 nan 8.230 nan 0.000 0.433 665 I N -0.767 119.924 120.570 0.202 0.000 2.179 665 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 665 I C 2.284 178.440 176.117 0.065 0.000 1.088 665 I CA 1.256 62.635 61.300 0.131 0.000 1.357 665 I CB -0.286 37.807 38.000 0.154 0.000 1.051 665 I HN 0.325 nan 8.210 nan 0.000 0.409 666 E N 0.634 120.865 120.200 0.052 0.000 2.153 666 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 666 E C 2.087 178.696 176.600 0.016 0.000 0.988 666 E CA 0.971 57.381 56.400 0.017 0.000 0.811 666 E CB -0.126 29.569 29.700 -0.009 0.000 0.746 666 E HN 0.395 nan 8.360 nan 0.000 0.466 667 K N 0.638 121.054 120.400 0.027 0.000 2.217 667 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 667 K C 1.964 178.574 176.600 0.016 0.000 1.051 667 K CA 0.740 57.039 56.287 0.020 0.000 0.952 667 K CB 0.275 32.792 32.500 0.027 0.000 0.736 667 K HN -0.016 nan 8.250 nan 0.000 0.453 668 Q N -0.250 119.561 119.800 0.018 0.000 2.224 668 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 668 Q C 0.202 176.198 176.000 -0.006 0.000 0.970 668 Q CA 0.894 56.699 55.803 0.002 0.000 0.865 668 Q CB 0.346 29.077 28.738 -0.012 0.000 0.922 668 Q HN 0.304 nan 8.270 nan 0.000 0.445 669 A N 0.301 123.120 122.820 -0.001 0.000 2.517 669 A HA 0.467 4.787 4.320 -0.000 0.000 0.297 669 A C -2.125 175.464 177.584 0.009 0.000 1.050 669 A CA -1.198 50.837 52.037 -0.003 0.000 0.694 669 A CB 1.262 20.255 19.000 -0.013 0.000 1.277 669 A HN -0.157 nan 8.150 nan 0.000 0.400 670 P HA -0.215 nan 4.420 nan 0.000 0.216 670 P C 0.871 178.199 177.300 0.047 0.000 1.150 670 P CA 1.801 64.913 63.100 0.020 0.000 0.843 670 P CB 0.174 31.883 31.700 0.015 0.000 0.787 671 E N -0.957 119.277 120.200 0.056 0.000 2.481 671 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 671 E C 0.148 176.843 176.600 0.158 0.000 1.047 671 E CA 0.202 56.674 56.400 0.119 0.000 0.867 671 E CB -1.028 28.712 29.700 0.066 0.000 0.858 671 E HN 0.162 nan 8.360 nan 0.000 0.513 672 N N 2.745 121.495 118.700 0.083 0.000 3.193 672 N HA 0.006 4.746 4.740 -0.000 0.000 0.312 672 N C -0.329 175.202 175.510 0.035 0.000 1.261 672 N CA 0.249 53.343 53.050 0.074 0.000 1.208 672 N CB 0.055 38.566 38.487 0.040 0.000 1.471 672 N HN 0.270 nan 8.380 nan 0.000 0.548 673 K N 0.482 120.890 120.400 0.013 0.000 2.350 673 K HA 0.353 4.673 4.320 -0.000 0.000 0.279 673 K C -0.314 176.117 176.600 -0.280 0.000 1.027 673 K CA -0.393 55.755 56.287 -0.232 0.000 0.969 673 K CB 0.616 32.772 32.500 -0.573 0.000 0.954 673 K HN 0.207 nan 8.250 nan 0.000 0.474 674 A N 4.070 126.688 122.820 -0.337 0.000 2.312 674 A HA 0.602 4.922 4.320 -0.000 0.000 0.328 674 A C -1.274 176.004 177.584 -0.511 0.000 1.158 674 A CA -0.686 51.204 52.037 -0.245 0.000 0.821 674 A CB 0.314 19.252 19.000 -0.104 0.000 1.170 674 A HN 0.646 nan 8.150 nan 0.000 0.490 675 F N 1.384 121.309 119.950 -0.042 0.000 2.445 675 F HA 0.445 4.971 4.527 -0.000 0.000 0.348 675 F C -0.161 175.622 175.800 -0.028 0.000 1.125 675 F CA -0.546 57.427 58.000 -0.044 0.000 0.983 675 F CB 2.195 41.174 39.000 -0.035 0.000 1.198 675 F HN 0.229 nan 8.300 nan 0.000 0.436 676 V N 5.625 125.582 119.914 0.072 0.000 2.328 676 V HA 0.406 4.525 4.120 -0.000 0.000 0.278 676 V C -0.361 175.760 176.094 0.044 0.000 1.021 676 V CA -0.538 61.789 62.300 0.046 0.000 0.838 676 V CB 1.002 32.828 31.823 0.006 0.000 0.999 676 V HN 0.417 nan 8.190 nan 0.000 0.447 677 L N 3.539 124.783 121.223 0.035 0.000 2.331 677 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 677 L C 1.305 178.176 176.870 0.001 0.000 1.022 677 L CA 0.460 55.307 54.840 0.012 0.000 0.812 677 L CB 1.858 43.907 42.059 -0.016 0.000 1.257 677 L HN 0.536 nan 8.230 nan 0.000 0.435 678 S N -0.411 115.286 115.700 -0.005 0.000 2.436 678 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 678 S C 0.489 175.084 174.600 -0.008 0.000 1.014 678 S CA 0.758 58.953 58.200 -0.009 0.000 0.950 678 S CB -0.047 63.148 63.200 -0.009 0.000 0.784 678 S HN 0.820 nan 8.310 nan 0.000 0.504 679 S N -0.847 114.847 115.700 -0.010 0.000 2.636 679 S HA 0.242 4.711 4.470 -0.000 0.000 0.266 679 S C 0.669 175.256 174.600 -0.023 0.000 1.147 679 S CA -0.267 57.929 58.200 -0.006 0.000 0.815 679 S CB 0.832 64.031 63.200 -0.001 0.000 1.119 679 S HN 0.237 nan 8.310 nan 0.000 0.470 680 V N -1.082 118.821 119.914 -0.017 0.000 2.867 680 V HA 0.008 4.128 4.120 -0.000 0.000 0.260 680 V C 1.473 177.539 176.094 -0.046 0.000 1.099 680 V CA 2.003 64.277 62.300 -0.043 0.000 1.122 680 V CB -1.215 30.598 31.823 -0.018 0.000 0.708 680 V HN 0.784 nan 8.190 nan 0.000 0.490 681 D N 0.823 121.208 120.400 -0.025 0.000 2.264 681 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 681 D C 2.132 178.420 176.300 -0.019 0.000 0.966 681 D CA 1.330 55.320 54.000 -0.016 0.000 0.864 681 D CB -0.099 40.696 40.800 -0.007 0.000 0.933 681 D HN 0.642 nan 8.370 nan 0.000 0.499 682 E N -0.110 120.070 120.200 -0.033 0.000 2.435 682 E HA 0.017 4.366 4.350 -0.000 0.000 0.195 682 E C 2.060 178.623 176.600 -0.063 0.000 1.029 682 E CA -0.126 56.254 56.400 -0.032 0.000 0.865 682 E CB 0.195 29.879 29.700 -0.027 0.000 0.833 682 E HN 0.298 nan 8.360 nan 0.000 0.510 683 L N 0.842 121.991 121.223 -0.123 0.000 2.046 683 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 683 L C 2.606 179.480 176.870 0.007 0.000 1.077 683 L CA 1.380 56.072 54.840 -0.247 0.000 0.747 683 L CB -0.327 41.435 42.059 -0.495 0.000 0.896 683 L HN 0.143 nan 8.230 nan 0.000 0.432 684 E N 0.033 120.271 120.200 0.063 0.000 2.085 684 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 684 E C 2.162 178.809 176.600 0.078 0.000 0.994 684 E CA 1.386 57.851 56.400 0.107 0.000 0.801 684 E CB 0.043 29.781 29.700 0.064 0.000 0.743 684 E HN 0.552 nan 8.360 nan 0.000 0.453 685 Q N -0.173 119.653 119.800 0.044 0.000 2.119 685 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 685 Q C 2.031 178.059 176.000 0.046 0.000 0.972 685 Q CA 1.152 56.978 55.803 0.038 0.000 0.847 685 Q CB 0.019 28.772 28.738 0.025 0.000 0.903 685 Q HN 0.361 nan 8.270 nan 0.000 0.433 686 Q N 0.020 119.843 119.800 0.038 0.000 2.360 686 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 686 Q C 1.814 177.843 176.000 0.048 0.000 0.915 686 Q CA -0.205 55.617 55.803 0.032 0.000 0.943 686 Q CB 0.240 28.980 28.738 0.004 0.000 1.064 686 Q HN 0.246 nan 8.270 nan 0.000 0.511 687 R N 1.455 122.039 120.500 0.139 0.000 2.097 687 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 687 R C 0.798 177.150 176.300 0.087 0.000 1.135 687 R CA 2.130 58.363 56.100 0.222 0.000 0.934 687 R CB -0.040 30.396 30.300 0.227 0.000 0.846 687 R HN 0.198 nan 8.270 nan 0.000 0.431 688 D N 0.381 120.818 120.400 0.062 0.000 2.144 688 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 688 D C 1.902 178.231 176.300 0.049 0.000 0.984 688 D CA 0.840 54.867 54.000 0.046 0.000 0.834 688 D CB -0.271 40.557 40.800 0.046 0.000 0.955 688 D HN 0.309 nan 8.370 nan 0.000 0.465 689 E N 0.389 120.620 120.200 0.052 0.000 2.077 689 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 689 E C 2.370 179.001 176.600 0.051 0.000 0.989 689 E CA 0.382 56.830 56.400 0.081 0.000 0.800 689 E CB -0.108 29.653 29.700 0.101 0.000 0.746 689 E HN 0.352 nan 8.360 nan 0.000 0.452 690 I N 0.111 120.612 120.570 -0.114 0.000 2.202 690 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 690 I C 2.476 178.583 176.117 -0.017 0.000 1.091 690 I CA 0.572 61.703 61.300 -0.281 0.000 1.368 690 I CB -0.250 37.515 38.000 -0.392 0.000 1.058 690 I HN -0.065 nan 8.210 nan 0.000 0.410 691 V N 0.165 120.080 119.914 0.000 0.000 2.324 691 V HA -0.346 3.773 4.120 -0.000 0.000 0.250 691 V C 2.638 178.747 176.094 0.025 0.000 1.060 691 V CA 2.350 64.651 62.300 0.001 0.000 1.042 691 V CB -0.742 31.073 31.823 -0.013 0.000 0.650 691 V HN 0.516 nan 8.190 nan 0.000 0.450 692 S N -1.207 114.528 115.700 0.059 0.000 2.368 692 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 692 S C 2.022 176.681 174.600 0.098 0.000 1.030 692 S CA 1.917 60.161 58.200 0.073 0.000 0.999 692 S CB -0.459 62.797 63.200 0.094 0.000 0.844 692 S HN 0.672 nan 8.310 nan 0.000 0.459 693 Y N 2.022 122.366 120.300 0.072 0.000 2.200 693 Y HA 0.026 4.576 4.550 -0.000 0.000 0.290 693 Y C 1.923 177.870 175.900 0.077 0.000 1.137 693 Y CA 1.702 59.873 58.100 0.117 0.000 1.163 693 Y CB -0.400 38.220 38.460 0.267 0.000 0.988 693 Y HN 0.258 nan 8.280 nan 0.000 0.518 694 L N -1.408 119.843 121.223 0.047 0.000 2.046 694 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 694 L C 2.789 179.593 176.870 -0.109 0.000 1.077 694 L CA 1.321 56.131 54.840 -0.050 0.000 0.747 694 L CB -1.183 40.874 42.059 -0.004 0.000 0.896 694 L HN 0.359 nan 8.230 nan 0.000 0.432 695 c N 0.683 119.240 118.600 -0.071 0.000 2.413 695 c HA -0.186 4.383 4.570 -0.000 0.000 0.276 695 c C 2.376 176.417 174.090 -0.081 0.000 1.248 695 c CA 1.157 57.447 56.329 -0.065 0.000 1.742 695 c CB -0.820 41.664 42.510 -0.042 0.000 2.017 695 c HN 0.526 nan 8.230 nan 0.000 0.481 696 D N 0.347 120.679 120.400 -0.113 0.000 2.309 696 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 696 D C 1.824 178.025 176.300 -0.165 0.000 0.968 696 D CA 0.870 54.795 54.000 -0.125 0.000 0.882 696 D CB -0.313 40.410 40.800 -0.128 0.000 0.918 696 D HN 0.537 nan 8.370 nan 0.000 0.503 697 L N -0.236 120.856 121.223 -0.218 0.000 2.492 697 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 697 L C 1.022 177.822 176.870 -0.115 0.000 1.132 697 L CA -0.118 54.605 54.840 -0.195 0.000 0.850 697 L CB -0.014 41.905 42.059 -0.234 0.000 0.966 697 L HN -0.115 nan 8.230 nan 0.000 0.454 698 A N 0.817 123.584 122.820 -0.089 0.000 2.312 698 A HA 0.656 4.975 4.320 -0.000 0.000 0.328 698 A C -2.379 175.186 177.584 -0.031 0.000 1.158 698 A CA -1.410 50.595 52.037 -0.053 0.000 0.821 698 A CB 0.426 19.406 19.000 -0.034 0.000 1.170 698 A HN -0.148 nan 8.150 nan 0.000 0.490 699 P HA 0.271 nan 4.420 nan 0.000 0.279 699 P C -0.621 176.691 177.300 0.020 0.000 1.252 699 P CA -0.293 62.801 63.100 -0.011 0.000 0.811 699 P CB 1.015 32.701 31.700 -0.024 0.000 1.035 700 E N 0.251 120.472 120.200 0.035 0.000 2.374 700 E HA 0.386 4.736 4.350 -0.000 0.000 0.260 700 E C 0.336 176.972 176.600 0.059 0.000 1.101 700 E CA -0.616 55.834 56.400 0.083 0.000 0.907 700 E CB 0.724 30.474 29.700 0.082 0.000 1.014 700 E HN 0.498 nan 8.360 nan 0.000 0.427 701 A N 3.116 125.997 122.820 0.101 0.000 2.429 701 A HA 0.249 4.569 4.320 -0.000 0.000 0.242 701 A C -1.891 175.688 177.584 -0.008 0.000 1.088 701 A CA -0.814 51.189 52.037 -0.056 0.000 0.784 701 A CB -0.516 18.335 19.000 -0.248 0.000 1.038 701 A HN 0.405 nan 8.150 nan 0.000 0.501 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 702 P CB 0.000 31.677 31.700 -0.039 0.000 0.726