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 3e7c_1_B DATA FIRST_RESID 525 DATA SEQUENCE LPQLTPTLVS LLEVIEPEVL YAGYDSSVPD STWRIMTTLN MLGGRQVIAA DATA SEQUENCE VKWAKAIPGF RNLHLDDQMT LLQYSWMYLM AFALGWRSYR QXXANLLCFA DATA SEQUENCE PDLIINEQRM TLPGMYDQCK HMLYVSSELH RLQVSYEEYL CMKTLLLLSS DATA SEQUENCE VPKDGLKSQE LFDEIRMTYI KELGKAIVKX XXXXSQNWQR FYQLTKLLDS DATA SEQUENCE MHEVVENLLN YCFQTFLDKT MSIEFPEMLA EIITNQIPKY SNGNIKKLLF DATA SEQUENCE HQ 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 525 L HA 0.000 nan 4.340 nan 0.000 0.249 525 L C 0.000 176.873 176.870 0.006 0.000 1.165 525 L CA 0.000 54.844 54.840 0.006 0.000 0.813 525 L CB 0.000 42.062 42.059 0.005 0.000 0.961 526 P HA 0.034 nan 4.420 nan 0.000 0.230 526 P C 1.194 178.498 177.300 0.007 0.000 1.158 526 P CA 1.442 64.545 63.100 0.005 0.000 0.769 526 P CB 0.248 31.952 31.700 0.006 0.000 0.807 527 Q N -0.682 119.124 119.800 0.010 0.000 2.123 527 Q HA 0.079 4.419 4.340 -0.000 0.000 0.196 527 Q C 1.939 177.946 176.000 0.011 0.000 0.958 527 Q CA 0.807 56.617 55.803 0.013 0.000 0.841 527 Q CB -1.006 27.741 28.738 0.016 0.000 0.915 527 Q HN 0.206 nan 8.270 nan 0.000 0.455 528 L N 0.489 121.718 121.223 0.010 0.000 2.556 528 L HA -0.107 4.233 4.340 -0.000 0.000 0.230 528 L C 0.186 177.060 176.870 0.006 0.000 1.163 528 L CA 0.717 55.562 54.840 0.008 0.000 0.819 528 L CB -0.542 41.521 42.059 0.007 0.000 0.939 528 L HN 0.094 nan 8.230 nan 0.000 0.452 529 T N 0.964 115.521 114.554 0.005 0.000 3.378 529 T HA 0.266 4.616 4.350 -0.000 0.000 0.359 529 T C -2.257 172.445 174.700 0.002 0.000 1.815 529 T CA -1.134 60.967 62.100 0.002 0.000 1.509 529 T CB 0.540 69.407 68.868 -0.001 0.000 1.049 529 T HN -0.007 nan 8.240 nan 0.000 0.705 530 P HA 0.131 nan 4.420 nan 0.000 0.268 530 P C 0.505 177.808 177.300 0.005 0.000 1.205 530 P CA -0.075 63.031 63.100 0.009 0.000 0.771 530 P CB 0.486 32.194 31.700 0.013 0.000 0.858 531 T N 0.069 114.629 114.554 0.009 0.000 2.816 531 T HA 0.137 4.486 4.350 -0.000 0.000 0.282 531 T C 1.169 175.874 174.700 0.007 0.000 0.993 531 T CA -0.673 61.429 62.100 0.003 0.000 0.994 531 T CB 0.460 69.332 68.868 0.007 0.000 1.025 531 T HN 0.106 nan 8.240 nan 0.000 0.529 532 L N 1.610 122.833 121.223 -0.001 0.000 2.072 532 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 532 L C 2.704 179.607 176.870 0.055 0.000 1.079 532 L CA 1.376 56.227 54.840 0.017 0.000 0.752 532 L CB -0.938 41.103 42.059 -0.030 0.000 0.906 532 L HN 0.732 nan 8.230 nan 0.000 0.436 533 V N -0.876 119.062 119.914 0.041 0.000 2.407 533 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 533 V C 2.648 178.761 176.094 0.032 0.000 1.055 533 V CA 1.938 64.258 62.300 0.033 0.000 1.049 533 V CB -0.310 31.523 31.823 0.017 0.000 0.662 533 V HN 0.794 nan 8.190 nan 0.000 0.455 534 S N -0.175 115.548 115.700 0.037 0.000 2.382 534 S HA -0.218 4.251 4.470 -0.000 0.000 0.228 534 S C 2.014 176.646 174.600 0.052 0.000 1.027 534 S CA 1.895 60.123 58.200 0.048 0.000 0.991 534 S CB -0.722 62.503 63.200 0.041 0.000 0.823 534 S HN 0.627 nan 8.310 nan 0.000 0.469 535 L N 1.032 122.282 121.223 0.044 0.000 2.027 535 L HA 0.064 4.403 4.340 -0.000 0.000 0.206 535 L C 2.486 179.387 176.870 0.052 0.000 1.074 535 L CA 1.322 56.189 54.840 0.044 0.000 0.745 535 L CB -0.418 41.661 42.059 0.032 0.000 0.898 535 L HN 0.317 nan 8.230 nan 0.000 0.433 536 L N -0.263 120.987 121.223 0.046 0.000 2.089 536 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 536 L C 2.578 179.495 176.870 0.079 0.000 1.079 536 L CA 1.527 56.398 54.840 0.052 0.000 0.758 536 L CB -0.705 41.362 42.059 0.013 0.000 0.891 536 L HN 0.441 nan 8.230 nan 0.000 0.433 537 E N -0.145 120.096 120.200 0.067 0.000 2.000 537 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 537 E C 2.202 178.889 176.600 0.145 0.000 1.011 537 E CA 1.777 58.251 56.400 0.124 0.000 0.836 537 E CB -0.235 29.558 29.700 0.154 0.000 0.778 537 E HN 0.185 nan 8.360 nan 0.000 0.462 538 V N 2.179 122.163 119.914 0.117 0.000 2.257 538 V HA -0.318 3.802 4.120 -0.000 0.000 0.257 538 V C 2.413 178.581 176.094 0.125 0.000 1.077 538 V CA 2.424 64.789 62.300 0.107 0.000 1.063 538 V CB -0.795 31.075 31.823 0.079 0.000 0.664 538 V HN 0.443 nan 8.190 nan 0.000 0.450 539 I N -1.053 119.600 120.570 0.138 0.000 3.444 539 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 539 I C 0.913 177.207 176.117 0.294 0.000 1.302 539 I CA 0.186 61.598 61.300 0.186 0.000 1.368 539 I CB -0.299 37.784 38.000 0.139 0.000 1.048 539 I HN 0.215 nan 8.210 nan 0.000 0.487 540 E N 3.674 124.012 120.200 0.230 0.000 2.351 540 E HA 0.225 4.575 4.350 -0.000 0.000 0.266 540 E C -2.124 174.551 176.600 0.125 0.000 1.031 540 E CA -1.859 54.642 56.400 0.167 0.000 0.911 540 E CB 0.253 30.065 29.700 0.187 0.000 0.986 540 E HN 0.242 nan 8.360 nan 0.000 0.446 541 P HA -0.003 nan 4.420 nan 0.000 0.267 541 P C -0.701 176.640 177.300 0.069 0.000 1.200 541 P CA -0.085 63.049 63.100 0.057 0.000 0.772 541 P CB 0.621 32.316 31.700 -0.009 0.000 0.855 542 E N 0.129 120.374 120.200 0.075 0.000 2.409 542 E HA 0.086 4.435 4.350 -0.000 0.000 0.257 542 E C 0.233 176.865 176.600 0.054 0.000 1.150 542 E CA -0.523 55.921 56.400 0.073 0.000 0.942 542 E CB 0.309 30.059 29.700 0.083 0.000 0.979 542 E HN 0.245 nan 8.360 nan 0.000 0.447 543 V N 2.462 122.399 119.914 0.037 0.000 2.488 543 V HA 0.188 4.308 4.120 -0.000 0.000 0.277 543 V C 0.377 176.462 176.094 -0.014 0.000 1.046 543 V CA 0.065 62.350 62.300 -0.024 0.000 0.986 543 V CB 0.017 31.785 31.823 -0.093 0.000 0.989 543 V HN 0.443 nan 8.190 nan 0.000 0.475 544 L N 4.992 126.200 121.223 -0.025 0.000 2.344 544 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 544 L C -0.739 176.102 176.870 -0.049 0.000 1.035 544 L CA -0.776 54.097 54.840 0.055 0.000 0.807 544 L CB 1.126 43.233 42.059 0.080 0.000 1.237 544 L HN 0.465 nan 8.230 nan 0.000 0.442 545 Y N -0.296 120.029 120.300 0.042 0.000 2.376 545 Y HA 0.353 4.903 4.550 -0.000 0.000 0.325 545 Y C 0.885 176.814 175.900 0.048 0.000 1.199 545 Y CA -0.396 57.731 58.100 0.044 0.000 1.206 545 Y CB 1.638 40.121 38.460 0.039 0.000 1.229 545 Y HN 0.629 nan 8.280 nan 0.000 0.480 546 A N 1.384 124.314 122.820 0.184 0.000 2.132 546 A HA 0.299 4.619 4.320 -0.000 0.000 0.213 546 A C 1.638 179.314 177.584 0.153 0.000 1.154 546 A CA 0.555 52.669 52.037 0.130 0.000 0.753 546 A CB -1.080 17.971 19.000 0.085 0.000 0.826 546 A HN 1.382 nan 8.150 nan 0.000 0.469 547 G N -1.196 107.715 108.800 0.185 0.000 2.366 547 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.299 547 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.299 547 G C -0.149 174.834 174.900 0.137 0.000 1.020 547 G CA 0.536 45.716 45.100 0.133 0.000 1.026 547 G HN 0.787 nan 8.290 nan 0.000 0.512 548 Y N 0.827 121.150 120.300 0.038 0.000 2.350 548 Y HA 0.459 5.009 4.550 -0.000 0.000 0.340 548 Y C 0.472 176.387 175.900 0.025 0.000 1.006 548 Y CA -1.214 56.897 58.100 0.017 0.000 1.166 548 Y CB 1.191 39.654 38.460 0.006 0.000 1.168 548 Y HN 0.234 nan 8.280 nan 0.000 0.502 549 D N 3.747 123.941 120.400 -0.344 0.000 2.349 549 D HA -0.061 4.579 4.640 -0.000 0.000 0.266 549 D C 0.812 176.982 176.300 -0.217 0.000 1.293 549 D CA 0.635 54.497 54.000 -0.231 0.000 0.926 549 D CB 1.101 41.770 40.800 -0.219 0.000 1.090 549 D HN 0.605 nan 8.370 nan 0.000 0.502 550 S N 2.161 117.860 115.700 -0.001 0.000 2.561 550 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 550 S C 1.350 175.975 174.600 0.042 0.000 0.977 550 S CA 0.740 58.995 58.200 0.092 0.000 0.926 550 S CB 0.002 63.273 63.200 0.119 0.000 0.769 550 S HN 0.474 nan 8.310 nan 0.000 0.533 551 S N -0.115 115.581 115.700 -0.006 0.000 2.557 551 S HA 0.372 4.842 4.470 -0.000 0.000 0.223 551 S C 0.145 174.735 174.600 -0.016 0.000 0.969 551 S CA -0.509 57.689 58.200 -0.003 0.000 0.927 551 S CB 0.377 63.573 63.200 -0.006 0.000 0.806 551 S HN 0.171 nan 8.310 nan 0.000 0.489 552 V N 3.040 122.931 119.914 -0.039 0.000 2.630 552 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 552 V C -2.288 173.808 176.094 0.002 0.000 1.046 552 V CA -2.114 60.166 62.300 -0.034 0.000 0.934 552 V CB 1.315 33.094 31.823 -0.072 0.000 1.003 552 V HN 0.154 nan 8.190 nan 0.000 0.451 553 P HA 0.121 nan 4.420 nan 0.000 0.269 553 P C -0.878 176.479 177.300 0.095 0.000 1.217 553 P CA -0.141 62.992 63.100 0.054 0.000 0.783 553 P CB 0.368 32.092 31.700 0.041 0.000 0.898 554 D N -0.410 120.070 120.400 0.134 0.000 2.294 554 D HA 0.407 5.046 4.640 -0.000 0.000 0.250 554 D C 0.065 176.458 176.300 0.154 0.000 1.058 554 D CA 0.045 54.163 54.000 0.196 0.000 0.950 554 D CB 1.016 41.925 40.800 0.181 0.000 1.158 554 D HN 0.362 nan 8.370 nan 0.000 0.453 555 S N -1.295 114.518 115.700 0.188 0.000 2.556 555 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 555 S C 0.715 175.417 174.600 0.170 0.000 1.135 555 S CA -0.651 57.651 58.200 0.170 0.000 0.858 555 S CB 1.543 64.862 63.200 0.199 0.000 1.114 555 S HN 0.233 nan 8.310 nan 0.000 0.468 556 T N 1.226 115.864 114.554 0.138 0.000 2.759 556 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 556 T C 1.219 175.977 174.700 0.096 0.000 1.042 556 T CA 2.129 64.285 62.100 0.094 0.000 1.140 556 T CB -0.585 68.342 68.868 0.098 0.000 0.864 556 T HN 0.741 nan 8.240 nan 0.000 0.455 557 W N 2.061 123.363 121.300 0.003 0.000 2.335 557 W HA -0.151 4.509 4.660 -0.000 0.000 0.311 557 W C 2.603 179.114 176.519 -0.012 0.000 1.213 557 W CA 1.311 58.649 57.345 -0.011 0.000 1.274 557 W CB -0.237 29.221 29.460 -0.003 0.000 1.148 557 W HN 0.041 nan 8.180 nan 0.000 0.498 558 R N 0.048 120.697 120.500 0.247 0.000 2.075 558 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 558 R C 2.237 178.512 176.300 -0.042 0.000 1.126 558 R CA 2.274 58.413 56.100 0.065 0.000 0.963 558 R CB -0.608 29.906 30.300 0.358 0.000 0.858 558 R HN 0.306 nan 8.270 nan 0.000 0.435 559 I N 0.182 120.752 120.570 0.000 0.000 2.202 559 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 559 I C 2.358 178.301 176.117 -0.291 0.000 1.091 559 I CA 1.340 62.548 61.300 -0.153 0.000 1.368 559 I CB -0.172 37.707 38.000 -0.203 0.000 1.058 559 I HN 0.249 nan 8.210 nan 0.000 0.410 560 M N -0.170 119.244 119.600 -0.310 0.000 2.108 560 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 560 M C 2.322 178.339 176.300 -0.473 0.000 1.066 560 M CA 1.993 57.065 55.300 -0.379 0.000 1.107 560 M CB -0.769 31.624 32.600 -0.346 0.000 1.356 560 M HN 0.259 nan 8.290 nan 0.000 0.406 561 T N -0.175 114.021 114.554 -0.596 0.000 2.777 561 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 561 T C 1.765 176.233 174.700 -0.386 0.000 1.040 561 T CA 1.840 63.564 62.100 -0.626 0.000 1.141 561 T CB -0.365 67.923 68.868 -0.967 0.000 0.868 561 T HN 0.415 nan 8.240 nan 0.000 0.444 562 T N 2.403 116.791 114.554 -0.276 0.000 2.867 562 T HA 0.106 4.456 4.350 -0.000 0.000 0.268 562 T C 1.895 176.497 174.700 -0.164 0.000 1.057 562 T CA 0.702 62.726 62.100 -0.127 0.000 1.136 562 T CB -0.290 68.622 68.868 0.074 0.000 0.874 562 T HN 0.261 nan 8.240 nan 0.000 0.466 563 L N 0.794 121.858 121.223 -0.265 0.000 2.240 563 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 563 L C 2.413 179.178 176.870 -0.175 0.000 1.106 563 L CA 0.616 55.287 54.840 -0.281 0.000 0.793 563 L CB -0.481 41.290 42.059 -0.480 0.000 0.927 563 L HN 0.169 nan 8.230 nan 0.000 0.446 564 N N -0.145 118.417 118.700 -0.231 0.000 2.142 564 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 564 N C 1.845 177.310 175.510 -0.076 0.000 1.023 564 N CA 1.266 54.206 53.050 -0.183 0.000 0.852 564 N CB -0.139 38.074 38.487 -0.458 0.000 0.998 564 N HN 0.151 nan 8.380 nan 0.000 0.424 565 M N 0.229 119.770 119.600 -0.098 0.000 2.086 565 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 565 M C 2.061 178.363 176.300 0.002 0.000 1.067 565 M CA 0.871 56.150 55.300 -0.036 0.000 1.116 565 M CB -1.220 31.355 32.600 -0.041 0.000 1.348 565 M HN 0.117 nan 8.290 nan 0.000 0.407 566 L N 0.756 121.978 121.223 -0.003 0.000 2.042 566 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 566 L C 2.349 179.256 176.870 0.062 0.000 1.076 566 L CA 2.220 57.080 54.840 0.034 0.000 0.749 566 L CB -1.420 40.655 42.059 0.027 0.000 0.893 566 L HN 0.329 nan 8.230 nan 0.000 0.432 567 G N -1.289 107.551 108.800 0.067 0.000 2.418 567 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 567 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 567 G C 1.546 176.511 174.900 0.109 0.000 1.158 567 G CA 0.575 45.752 45.100 0.128 0.000 0.771 567 G HN 0.601 nan 8.290 nan 0.000 0.545 568 G N 0.781 109.621 108.800 0.068 0.000 2.476 568 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 568 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 568 G C 1.957 176.885 174.900 0.047 0.000 1.164 568 G CA 0.914 46.038 45.100 0.040 0.000 0.768 568 G HN 0.474 nan 8.290 nan 0.000 0.560 569 R N -0.082 120.451 120.500 0.056 0.000 2.148 569 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 569 R C 2.765 179.109 176.300 0.073 0.000 1.103 569 R CA 1.052 57.188 56.100 0.061 0.000 0.983 569 R CB -0.134 30.202 30.300 0.061 0.000 0.874 569 R HN 0.374 nan 8.270 nan 0.000 0.451 570 Q N 0.188 120.041 119.800 0.087 0.000 2.083 570 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 570 Q C 2.303 178.368 176.000 0.109 0.000 0.969 570 Q CA 1.162 57.023 55.803 0.096 0.000 0.838 570 Q CB -0.130 28.679 28.738 0.118 0.000 0.900 570 Q HN 0.213 nan 8.270 nan 0.000 0.436 571 V N 1.527 121.514 119.914 0.122 0.000 2.307 571 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 571 V C 2.363 178.515 176.094 0.097 0.000 1.045 571 V CA 1.379 63.756 62.300 0.128 0.000 1.024 571 V CB -0.534 31.324 31.823 0.059 0.000 0.651 571 V HN 0.245 nan 8.190 nan 0.000 0.449 572 I N 0.539 121.150 120.570 0.069 0.000 2.194 572 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 572 I C 2.598 178.767 176.117 0.087 0.000 1.093 572 I CA 1.683 63.023 61.300 0.067 0.000 1.355 572 I CB -0.515 37.517 38.000 0.053 0.000 1.046 572 I HN 0.304 nan 8.210 nan 0.000 0.413 573 A N 0.407 123.281 122.820 0.091 0.000 1.969 573 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 573 A C 2.495 180.162 177.584 0.139 0.000 1.169 573 A CA 1.534 53.632 52.037 0.102 0.000 0.635 573 A CB -0.679 18.369 19.000 0.081 0.000 0.810 573 A HN 0.433 nan 8.150 nan 0.000 0.445 574 A N -0.553 122.349 122.820 0.138 0.000 2.015 574 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 574 A C 2.140 179.880 177.584 0.259 0.000 1.163 574 A CA 1.608 53.768 52.037 0.204 0.000 0.646 574 A CB -0.622 18.481 19.000 0.173 0.000 0.806 574 A HN 0.339 nan 8.150 nan 0.000 0.448 575 V N 0.396 120.409 119.914 0.166 0.000 2.379 575 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 575 V C 2.505 178.660 176.094 0.102 0.000 1.044 575 V CA 2.176 64.549 62.300 0.120 0.000 1.036 575 V CB -0.611 31.274 31.823 0.104 0.000 0.664 575 V HN 0.734 nan 8.190 nan 0.000 0.453 576 K N -0.911 119.561 120.400 0.120 0.000 2.152 576 K HA -0.276 4.043 4.320 -0.000 0.000 0.206 576 K C 2.029 178.702 176.600 0.122 0.000 1.048 576 K CA 2.092 58.444 56.287 0.107 0.000 0.933 576 K CB -0.292 32.274 32.500 0.109 0.000 0.721 576 K HN 0.591 nan 8.250 nan 0.000 0.447 577 W N 1.138 122.414 121.300 -0.040 0.000 2.408 577 W HA -0.069 4.591 4.660 -0.000 0.000 0.311 577 W C 2.040 178.469 176.519 -0.150 0.000 1.190 577 W CA 2.123 59.424 57.345 -0.073 0.000 1.321 577 W CB -0.613 28.806 29.460 -0.069 0.000 1.143 577 W HN 0.138 nan 8.180 nan 0.000 0.501 578 A N 1.071 123.694 122.820 -0.328 0.000 1.883 578 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 578 A C 1.962 179.146 177.584 -0.666 0.000 1.186 578 A CA 2.296 53.786 52.037 -0.911 0.000 0.624 578 A CB -0.880 17.559 19.000 -0.935 0.000 0.822 578 A HN 0.421 nan 8.150 nan 0.000 0.444 579 K N -0.442 119.827 120.400 -0.219 0.000 2.280 579 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 579 K C 1.831 178.416 176.600 -0.025 0.000 1.047 579 K CA 0.958 57.268 56.287 0.039 0.000 0.942 579 K CB -0.232 32.321 32.500 0.088 0.000 0.739 579 K HN 0.462 nan 8.250 nan 0.000 0.457 580 A N 1.049 123.790 122.820 -0.132 0.000 2.218 580 A HA 0.123 4.442 4.320 -0.000 0.000 0.209 580 A C 0.864 178.342 177.584 -0.176 0.000 1.168 580 A CA -0.148 51.824 52.037 -0.110 0.000 0.804 580 A CB -0.092 18.865 19.000 -0.073 0.000 0.834 580 A HN 0.102 nan 8.150 nan 0.000 0.482 581 I N 2.056 122.434 120.570 -0.320 0.000 2.505 581 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 581 I C -2.254 173.829 176.117 -0.057 0.000 1.104 581 I CA -1.887 59.226 61.300 -0.312 0.000 1.387 581 I CB 0.944 38.583 38.000 -0.602 0.000 1.404 581 I HN 0.036 nan 8.210 nan 0.000 0.528 582 P HA -0.023 nan 4.420 nan 0.000 0.258 582 P C 0.837 178.202 177.300 0.107 0.000 1.172 582 P CA 0.858 63.995 63.100 0.062 0.000 0.762 582 P CB 0.482 32.220 31.700 0.063 0.000 0.764 583 G N 2.840 111.687 108.800 0.078 0.000 2.349 583 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.213 583 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.213 583 G C 0.908 175.863 174.900 0.092 0.000 1.044 583 G CA 0.115 45.261 45.100 0.077 0.000 0.633 583 G HN 0.461 nan 8.290 nan 0.000 0.506 584 F N 2.235 122.168 119.950 -0.029 0.000 2.095 584 F HA 0.076 4.602 4.527 -0.000 0.000 0.298 584 F C 2.836 178.626 175.800 -0.016 0.000 1.104 584 F CA 2.521 60.501 58.000 -0.035 0.000 1.232 584 F CB -0.195 38.743 39.000 -0.103 0.000 0.987 584 F HN 0.160 nan 8.300 nan 0.000 0.475 585 R N 0.077 120.630 120.500 0.089 0.000 2.159 585 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 585 R C 1.598 177.854 176.300 -0.073 0.000 1.131 585 R CA 1.370 57.472 56.100 0.003 0.000 0.982 585 R CB -0.560 29.762 30.300 0.037 0.000 0.868 585 R HN 0.371 nan 8.270 nan 0.000 0.453 586 N N 0.495 119.160 118.700 -0.059 0.000 2.459 586 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 586 N C 0.649 176.109 175.510 -0.084 0.000 1.046 586 N CA 0.513 53.528 53.050 -0.059 0.000 0.904 586 N CB -0.019 38.451 38.487 -0.029 0.000 0.964 586 N HN 0.143 nan 8.380 nan 0.000 0.444 587 L N 1.104 122.241 121.223 -0.144 0.000 2.467 587 L HA 0.003 4.343 4.340 -0.000 0.000 0.270 587 L C 1.246 178.052 176.870 -0.107 0.000 1.205 587 L CA -0.222 54.537 54.840 -0.136 0.000 0.828 587 L CB 0.244 42.143 42.059 -0.266 0.000 1.101 587 L HN 0.266 nan 8.230 nan 0.000 0.479 588 H N 1.710 120.707 119.070 -0.121 0.000 2.972 588 H HA -0.079 4.477 4.556 -0.000 0.000 0.343 588 H C 0.662 175.914 175.328 -0.126 0.000 1.054 588 H CA 0.019 56.008 56.048 -0.100 0.000 1.412 588 H CB 1.098 30.814 29.762 -0.076 0.000 1.385 588 H HN 0.494 nan 8.280 nan 0.000 0.600 589 L N 4.152 125.385 121.223 0.018 0.000 2.079 589 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 589 L C 1.665 178.618 176.870 0.139 0.000 1.081 589 L CA 1.828 56.699 54.840 0.051 0.000 0.752 589 L CB -0.489 41.565 42.059 -0.008 0.000 0.896 589 L HN 0.637 nan 8.230 nan 0.000 0.433 590 D N -0.494 120.098 120.400 0.320 0.000 2.144 590 D HA -0.152 4.487 4.640 -0.000 0.000 0.200 590 D C 1.751 178.027 176.300 -0.040 0.000 0.978 590 D CA 1.236 55.259 54.000 0.038 0.000 0.833 590 D CB -0.150 40.562 40.800 -0.147 0.000 0.961 590 D HN 0.411 nan 8.370 nan 0.000 0.470 591 D N 0.861 121.235 120.400 -0.043 0.000 2.097 591 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 591 D C 2.138 178.389 176.300 -0.083 0.000 0.989 591 D CA 0.785 54.733 54.000 -0.087 0.000 0.827 591 D CB -0.357 40.391 40.800 -0.085 0.000 0.966 591 D HN 0.334 nan 8.370 nan 0.000 0.456 592 Q N -0.154 119.553 119.800 -0.155 0.000 2.112 592 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 592 Q C 2.317 178.407 176.000 0.151 0.000 0.987 592 Q CA 1.250 56.969 55.803 -0.139 0.000 0.858 592 Q CB -0.196 28.410 28.738 -0.221 0.000 0.905 592 Q HN 0.344 nan 8.270 nan 0.000 0.420 593 M N -0.273 119.363 119.600 0.060 0.000 2.132 593 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 593 M C 2.172 178.471 176.300 -0.002 0.000 1.065 593 M CA 1.361 56.692 55.300 0.051 0.000 1.122 593 M CB -0.160 32.445 32.600 0.008 0.000 1.365 593 M HN 0.170 nan 8.290 nan 0.000 0.411 594 T N 1.116 115.624 114.554 -0.076 0.000 2.788 594 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 594 T C 1.760 176.354 174.700 -0.175 0.000 1.044 594 T CA 1.146 63.102 62.100 -0.240 0.000 1.139 594 T CB -0.289 68.423 68.868 -0.260 0.000 0.867 594 T HN 0.313 nan 8.240 nan 0.000 0.454 595 L N -0.020 121.245 121.223 0.070 0.000 2.131 595 L HA 0.096 4.435 4.340 -0.000 0.000 0.206 595 L C 2.345 179.383 176.870 0.279 0.000 1.087 595 L CA 0.748 55.728 54.840 0.235 0.000 0.767 595 L CB -0.426 41.853 42.059 0.366 0.000 0.917 595 L HN 0.221 nan 8.230 nan 0.000 0.441 596 L N -0.859 120.528 121.223 0.273 0.000 2.109 596 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 596 L C 2.620 179.687 176.870 0.329 0.000 1.086 596 L CA 1.136 56.144 54.840 0.280 0.000 0.760 596 L CB -0.360 41.839 42.059 0.234 0.000 0.910 596 L HN 0.275 nan 8.230 nan 0.000 0.437 597 Q N -1.198 118.727 119.800 0.209 0.000 2.124 597 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 597 Q C 2.041 178.326 176.000 0.473 0.000 0.977 597 Q CA 1.626 57.568 55.803 0.232 0.000 0.850 597 Q CB -0.078 28.655 28.738 -0.009 0.000 0.901 597 Q HN 0.416 nan 8.270 nan 0.000 0.429 598 Y N -0.533 119.962 120.300 0.325 0.000 2.395 598 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 598 Y C 2.337 178.448 175.900 0.351 0.000 1.123 598 Y CA 1.060 59.337 58.100 0.296 0.000 1.227 598 Y CB 0.007 38.548 38.460 0.134 0.000 1.012 598 Y HN 0.145 nan 8.280 nan 0.000 0.552 599 S N -0.962 115.028 115.700 0.483 0.000 2.603 599 S HA -0.018 4.452 4.470 -0.000 0.000 0.232 599 S C 1.613 176.415 174.600 0.336 0.000 1.016 599 S CA -0.363 58.062 58.200 0.375 0.000 0.976 599 S CB -0.990 62.302 63.200 0.153 0.000 0.921 599 S HN 0.549 nan 8.310 nan 0.000 0.516 600 W N 1.364 122.828 121.300 0.273 0.000 2.325 600 W HA -0.119 4.540 4.660 -0.000 0.000 0.299 600 W C 1.487 178.110 176.519 0.174 0.000 1.215 600 W CA 1.245 58.705 57.345 0.191 0.000 1.244 600 W CB -1.016 28.537 29.460 0.154 0.000 1.140 600 W HN 0.494 nan 8.180 nan 0.000 0.523 601 M N 0.144 119.273 119.600 -0.785 0.000 2.476 601 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 601 M C 1.843 177.934 176.300 -0.348 0.000 1.111 601 M CA 1.218 56.024 55.300 -0.823 0.000 1.127 601 M CB -0.898 30.870 32.600 -1.387 0.000 1.376 601 M HN -0.080 nan 8.290 nan 0.000 0.465 602 Y N 0.087 120.245 120.300 -0.236 0.000 2.145 602 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 602 Y C 1.959 177.834 175.900 -0.041 0.000 1.145 602 Y CA 2.002 60.033 58.100 -0.116 0.000 1.148 602 Y CB -0.711 37.687 38.460 -0.103 0.000 0.981 602 Y HN 0.178 nan 8.280 nan 0.000 0.507 603 L N -1.311 119.999 121.223 0.146 0.000 2.093 603 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 603 L C 2.354 179.266 176.870 0.070 0.000 1.085 603 L CA 0.840 55.724 54.840 0.074 0.000 0.755 603 L CB -0.517 41.565 42.059 0.039 0.000 0.904 603 L HN 0.285 nan 8.230 nan 0.000 0.435 604 M N -0.073 119.567 119.600 0.067 0.000 2.059 604 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 604 M C 2.664 178.990 176.300 0.042 0.000 1.072 604 M CA 2.063 57.405 55.300 0.071 0.000 1.117 604 M CB -1.118 31.537 32.600 0.090 0.000 1.320 604 M HN 0.299 nan 8.290 nan 0.000 0.408 605 A N -0.407 122.420 122.820 0.011 0.000 1.940 605 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 605 A C 2.075 179.709 177.584 0.083 0.000 1.176 605 A CA 1.474 53.516 52.037 0.009 0.000 0.631 605 A CB -0.965 18.019 19.000 -0.026 0.000 0.814 605 A HN 0.418 nan 8.150 nan 0.000 0.446 606 F N 0.454 120.404 119.950 0.000 0.000 2.163 606 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 606 F C 2.577 178.472 175.800 0.157 0.000 1.094 606 F CA 0.814 58.853 58.000 0.065 0.000 1.290 606 F CB -0.442 38.588 39.000 0.050 0.000 1.017 606 F HN 0.241 nan 8.300 nan 0.000 0.483 607 A N 0.101 123.042 122.820 0.203 0.000 1.902 607 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 607 A C 2.099 179.713 177.584 0.051 0.000 1.181 607 A CA 1.788 53.926 52.037 0.169 0.000 0.623 607 A CB -1.244 17.807 19.000 0.085 0.000 0.818 607 A HN 0.470 nan 8.150 nan 0.000 0.443 608 L N 0.114 121.316 121.223 -0.035 0.000 2.056 608 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 608 L C 2.374 179.133 176.870 -0.184 0.000 1.078 608 L CA 2.381 57.121 54.840 -0.167 0.000 0.749 608 L CB -1.166 40.713 42.059 -0.300 0.000 0.901 608 L HN 0.289 nan 8.230 nan 0.000 0.433 609 G N -0.602 108.107 108.800 -0.152 0.000 2.529 609 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 609 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 609 G C 1.504 176.318 174.900 -0.144 0.000 1.177 609 G CA 0.917 45.914 45.100 -0.172 0.000 0.773 609 G HN 0.659 nan 8.290 nan 0.000 0.573 610 W N 1.400 122.464 121.300 -0.393 0.000 2.333 610 W HA -0.123 4.537 4.660 -0.000 0.000 0.316 610 W C 2.718 179.081 176.519 -0.261 0.000 1.215 610 W CA 1.492 58.592 57.345 -0.408 0.000 1.278 610 W CB -0.105 28.851 29.460 -0.840 0.000 1.154 610 W HN 0.109 nan 8.180 nan 0.000 0.486 611 R N 0.307 120.694 120.500 -0.188 0.000 2.096 611 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 611 R C 2.286 178.393 176.300 -0.322 0.000 1.139 611 R CA 2.061 58.004 56.100 -0.261 0.000 0.952 611 R CB -1.199 29.002 30.300 -0.165 0.000 0.854 611 R HN 0.176 nan 8.270 nan 0.000 0.436 612 S N 0.412 115.953 115.700 -0.265 0.000 2.355 612 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 612 S C 1.672 176.135 174.600 -0.229 0.000 1.031 612 S CA 1.161 59.220 58.200 -0.236 0.000 0.993 612 S CB -0.530 62.542 63.200 -0.214 0.000 0.859 612 S HN 0.404 nan 8.310 nan 0.000 0.453 613 Y N 3.334 123.416 120.300 -0.363 0.000 2.102 613 Y HA -0.198 4.351 4.550 -0.000 0.000 0.280 613 Y C 1.827 177.487 175.900 -0.400 0.000 1.178 613 Y CA 1.542 59.426 58.100 -0.361 0.000 1.146 613 Y CB -0.513 37.695 38.460 -0.420 0.000 0.968 613 Y HN 0.018 nan 8.280 nan 0.000 0.504 614 R N 1.986 121.975 120.500 -0.853 0.000 2.395 614 R HA -0.044 4.296 4.340 -0.000 0.000 0.203 614 R C 0.073 176.060 176.300 -0.521 0.000 1.076 614 R CA 1.016 56.584 56.100 -0.886 0.000 1.059 614 R CB -1.148 28.649 30.300 -0.837 0.000 0.860 614 R HN 0.755 nan 8.270 nan 0.000 0.476 619 N N 0.359 119.005 118.700 -0.090 0.000 3.259 619 N HA 0.464 5.204 4.740 -0.000 0.000 0.308 619 N C -0.933 174.548 175.510 -0.048 0.000 1.334 619 N CA 0.277 53.286 53.050 -0.068 0.000 1.202 619 N CB -0.248 38.218 38.487 -0.035 0.000 1.485 619 N HN 0.449 nan 8.380 nan 0.000 0.549 620 L N 0.468 121.648 121.223 -0.072 0.000 2.346 620 L HA 0.479 4.818 4.340 -0.000 0.000 0.274 620 L C -0.203 176.609 176.870 -0.096 0.000 1.007 620 L CA -0.986 53.819 54.840 -0.059 0.000 0.818 620 L CB 1.978 44.004 42.059 -0.055 0.000 1.284 620 L HN 0.023 nan 8.230 nan 0.000 0.424 621 L N 2.336 123.509 121.223 -0.084 0.000 2.278 621 L HA 0.211 4.551 4.340 -0.000 0.000 0.287 621 L C -0.339 176.425 176.870 -0.177 0.000 1.072 621 L CA -0.342 54.378 54.840 -0.200 0.000 0.819 621 L CB 0.905 42.828 42.059 -0.227 0.000 1.176 621 L HN 0.713 nan 8.230 nan 0.000 0.435 622 C N 3.753 122.908 119.300 -0.242 0.000 2.560 622 C HA 0.150 4.610 4.460 -0.000 0.000 0.506 622 C C 1.674 176.573 174.990 -0.152 0.000 1.116 622 C CA -0.720 58.205 59.018 -0.155 0.000 1.425 622 C CB -1.778 25.864 27.740 -0.164 0.000 1.543 622 C HN 0.760 nan 8.230 nan 0.000 0.586 623 F N 1.776 121.667 119.950 -0.098 0.000 2.192 623 F HA -0.039 4.488 4.527 -0.000 0.000 0.301 623 F C 1.598 177.336 175.800 -0.103 0.000 1.079 623 F CA 1.700 59.646 58.000 -0.089 0.000 1.303 623 F CB 0.036 38.982 39.000 -0.091 0.000 1.024 623 F HN 0.583 nan 8.300 nan 0.000 0.494 624 A N -2.060 120.787 122.820 0.045 0.000 2.599 624 A HA 0.458 4.778 4.320 -0.000 0.000 0.294 624 A C -2.136 175.375 177.584 -0.122 0.000 1.055 624 A CA -1.046 50.940 52.037 -0.085 0.000 0.683 624 A CB 0.288 19.255 19.000 -0.054 0.000 1.278 624 A HN -0.183 nan 8.150 nan 0.000 0.412 625 P HA -0.152 nan 4.420 nan 0.000 0.217 625 P C 0.484 177.776 177.300 -0.015 0.000 1.148 625 P CA 2.047 65.056 63.100 -0.151 0.000 0.828 625 P CB 0.134 31.687 31.700 -0.245 0.000 0.783 626 D N -2.127 118.296 120.400 0.037 0.000 2.402 626 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 626 D C -0.041 176.300 176.300 0.070 0.000 1.128 626 D CA -0.159 53.912 54.000 0.119 0.000 0.833 626 D CB -0.254 40.689 40.800 0.238 0.000 0.971 626 D HN 0.076 nan 8.370 nan 0.000 0.503 627 L N 1.142 122.367 121.223 0.003 0.000 2.514 627 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 627 L C -1.565 175.300 176.870 -0.009 0.000 1.101 627 L CA -0.488 54.306 54.840 -0.076 0.000 0.911 627 L CB 1.045 43.011 42.059 -0.155 0.000 1.162 627 L HN -0.068 nan 8.230 nan 0.000 0.477 628 I N 4.338 124.897 120.570 -0.019 0.000 2.354 628 I HA 0.380 4.549 4.170 -0.000 0.000 0.292 628 I C -0.147 175.978 176.117 0.014 0.000 0.989 628 I CA -0.648 60.659 61.300 0.012 0.000 1.188 628 I CB 1.725 39.715 38.000 -0.017 0.000 1.342 628 I HN 0.260 nan 8.210 nan 0.000 0.457 629 I N 6.298 126.913 120.570 0.074 0.000 2.278 629 I HA 0.099 4.269 4.170 -0.000 0.000 0.296 629 I C 0.191 176.332 176.117 0.040 0.000 1.121 629 I CA -0.131 61.208 61.300 0.066 0.000 1.267 629 I CB -1.023 37.072 38.000 0.158 0.000 1.447 629 I HN 0.653 nan 8.210 nan 0.000 0.509 630 N N 4.467 123.179 118.700 0.020 0.000 2.431 630 N HA 0.214 4.954 4.740 -0.000 0.000 0.289 630 N C 0.789 176.315 175.510 0.026 0.000 1.277 630 N CA -0.597 52.462 53.050 0.015 0.000 0.972 630 N CB 0.610 39.100 38.487 0.004 0.000 1.143 630 N HN 0.186 nan 8.380 nan 0.000 0.578 631 E N -0.842 119.368 120.200 0.016 0.000 2.033 631 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 631 E C 1.993 178.604 176.600 0.019 0.000 1.011 631 E CA 1.783 58.192 56.400 0.015 0.000 0.815 631 E CB -0.742 28.958 29.700 -0.001 0.000 0.755 631 E HN 0.517 nan 8.360 nan 0.000 0.451 632 Q N 0.100 119.909 119.800 0.016 0.000 2.062 632 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 632 Q C 2.336 178.354 176.000 0.031 0.000 0.996 632 Q CA 2.302 58.117 55.803 0.020 0.000 0.859 632 Q CB -0.342 28.409 28.738 0.021 0.000 0.920 632 Q HN 0.354 nan 8.270 nan 0.000 0.415 633 R N -0.914 119.604 120.500 0.031 0.000 2.091 633 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 633 R C 2.438 178.771 176.300 0.056 0.000 1.136 633 R CA 1.905 58.025 56.100 0.033 0.000 0.959 633 R CB -0.428 29.877 30.300 0.008 0.000 0.856 633 R HN 0.352 nan 8.270 nan 0.000 0.437 634 M N 0.520 120.164 119.600 0.073 0.000 2.195 634 M HA -0.147 4.332 4.480 -0.000 0.000 0.260 634 M C 1.801 178.170 176.300 0.115 0.000 1.066 634 M CA 1.936 57.312 55.300 0.127 0.000 1.089 634 M CB -0.173 32.517 32.600 0.150 0.000 1.377 634 M HN 0.223 nan 8.290 nan 0.000 0.411 635 T N -2.468 112.123 114.554 0.061 0.000 3.129 635 T HA 0.208 4.558 4.350 -0.000 0.000 0.251 635 T C 0.753 175.485 174.700 0.053 0.000 1.117 635 T CA -0.299 61.824 62.100 0.038 0.000 1.034 635 T CB -0.686 68.187 68.868 0.007 0.000 0.968 635 T HN 0.278 nan 8.240 nan 0.000 0.526 636 L N 1.975 123.237 121.223 0.065 0.000 2.506 636 L HA 0.208 4.547 4.340 -0.000 0.000 0.281 636 L C -2.032 174.889 176.870 0.085 0.000 1.228 636 L CA -1.865 53.016 54.840 0.069 0.000 0.850 636 L CB -0.115 41.984 42.059 0.067 0.000 1.110 636 L HN 0.007 nan 8.230 nan 0.000 0.496 637 P HA -0.016 nan 4.420 nan 0.000 0.258 637 P C 0.636 178.014 177.300 0.130 0.000 1.187 637 P CA 0.932 64.089 63.100 0.095 0.000 0.767 637 P CB 0.384 32.137 31.700 0.088 0.000 0.770 638 G N 2.854 111.747 108.800 0.154 0.000 2.159 638 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.256 638 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.256 638 G C 0.766 175.839 174.900 0.287 0.000 0.977 638 G CA 0.430 45.674 45.100 0.240 0.000 0.652 638 G HN 0.435 nan 8.290 nan 0.000 0.531 639 M N -1.024 118.698 119.600 0.204 0.000 2.191 639 M HA 0.308 4.788 4.480 -0.000 0.000 0.262 639 M C 2.013 178.442 176.300 0.215 0.000 1.083 639 M CA 1.907 57.314 55.300 0.179 0.000 1.154 639 M CB -0.641 32.035 32.600 0.127 0.000 1.344 639 M HN 0.319 nan 8.290 nan 0.000 0.431 640 Y N 0.455 120.810 120.300 0.092 0.000 2.274 640 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 640 Y C 1.929 177.865 175.900 0.060 0.000 1.145 640 Y CA 1.858 59.993 58.100 0.058 0.000 1.203 640 Y CB -0.339 38.134 38.460 0.021 0.000 0.984 640 Y HN 0.306 nan 8.280 nan 0.000 0.533 641 D N -0.326 120.169 120.400 0.158 0.000 2.384 641 D HA -0.165 4.475 4.640 -0.000 0.000 0.222 641 D C 1.616 177.994 176.300 0.130 0.000 0.976 641 D CA 1.074 55.108 54.000 0.056 0.000 0.915 641 D CB 0.223 40.997 40.800 -0.043 0.000 0.896 641 D HN 0.561 nan 8.370 nan 0.000 0.523 642 Q N -1.538 118.404 119.800 0.237 0.000 2.527 642 Q HA 0.085 4.425 4.340 -0.000 0.000 0.252 642 Q C 2.086 178.163 176.000 0.128 0.000 0.827 642 Q CA 0.288 56.303 55.803 0.353 0.000 0.979 642 Q CB -0.303 28.679 28.738 0.407 0.000 1.248 642 Q HN 0.116 nan 8.270 nan 0.000 0.578 643 C N 2.713 122.023 119.300 0.018 0.000 2.411 643 C HA -0.147 4.313 4.460 -0.000 0.000 0.279 643 C C 2.336 177.188 174.990 -0.229 0.000 1.288 643 C CA 1.574 60.573 59.018 -0.032 0.000 1.764 643 C CB -0.893 26.861 27.740 0.024 0.000 1.974 643 C HN 0.658 nan 8.230 nan 0.000 0.498 644 K N 0.337 120.376 120.400 -0.602 0.000 2.160 644 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 644 K C 1.621 177.997 176.600 -0.373 0.000 1.047 644 K CA 1.828 57.688 56.287 -0.712 0.000 0.930 644 K CB -0.656 31.177 32.500 -1.111 0.000 0.720 644 K HN 0.609 nan 8.250 nan 0.000 0.450 645 H N 0.582 119.577 119.070 -0.125 0.000 2.363 645 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 645 H C 2.309 177.649 175.328 0.019 0.000 1.074 645 H CA 1.491 57.522 56.048 -0.028 0.000 1.354 645 H CB -0.102 29.631 29.762 -0.048 0.000 1.397 645 H HN 0.213 nan 8.280 nan 0.000 0.516 646 M N 0.632 120.279 119.600 0.079 0.000 2.108 646 M HA -0.124 4.355 4.480 -0.000 0.000 0.261 646 M C 2.665 178.941 176.300 -0.041 0.000 1.066 646 M CA 0.987 56.283 55.300 -0.006 0.000 1.107 646 M CB -1.129 31.425 32.600 -0.076 0.000 1.356 646 M HN 0.196 nan 8.290 nan 0.000 0.406 647 L N -1.283 119.907 121.223 -0.055 0.000 2.042 647 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 647 L C 2.644 179.504 176.870 -0.016 0.000 1.076 647 L CA 1.594 56.401 54.840 -0.056 0.000 0.749 647 L CB -0.986 41.035 42.059 -0.063 0.000 0.893 647 L HN 0.234 nan 8.230 nan 0.000 0.432 648 Y N 0.213 120.469 120.300 -0.073 0.000 2.165 648 Y HA -0.265 4.284 4.550 -0.000 0.000 0.286 648 Y C 2.353 178.241 175.900 -0.020 0.000 1.155 648 Y CA 1.782 59.860 58.100 -0.037 0.000 1.164 648 Y CB -0.253 38.196 38.460 -0.018 0.000 0.978 648 Y HN -0.137 nan 8.280 nan 0.000 0.513 649 V N -0.317 119.495 119.914 -0.170 0.000 2.295 649 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 649 V C 2.680 178.619 176.094 -0.258 0.000 1.049 649 V CA 2.090 64.251 62.300 -0.232 0.000 1.024 649 V CB -1.248 30.554 31.823 -0.035 0.000 0.648 649 V HN 0.578 nan 8.190 nan 0.000 0.447 650 S N 0.828 116.418 115.700 -0.184 0.000 2.365 650 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 650 S C 2.232 176.738 174.600 -0.157 0.000 1.039 650 S CA 2.426 60.532 58.200 -0.157 0.000 1.033 650 S CB -0.440 62.688 63.200 -0.119 0.000 0.887 650 S HN 0.820 nan 8.310 nan 0.000 0.447 651 S N 0.427 116.031 115.700 -0.159 0.000 2.428 651 S HA 0.065 4.535 4.470 -0.000 0.000 0.230 651 S C 1.757 176.262 174.600 -0.158 0.000 1.014 651 S CA 0.586 58.720 58.200 -0.110 0.000 0.957 651 S CB -0.474 62.687 63.200 -0.064 0.000 0.784 651 S HN 0.459 nan 8.310 nan 0.000 0.499 652 E N 1.988 122.003 120.200 -0.308 0.000 2.051 652 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 652 E C 2.133 178.577 176.600 -0.261 0.000 0.991 652 E CA 0.951 57.167 56.400 -0.306 0.000 0.799 652 E CB -0.587 28.828 29.700 -0.476 0.000 0.748 652 E HN 0.537 nan 8.360 nan 0.000 0.449 653 L N 0.538 121.566 121.223 -0.324 0.000 2.079 653 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 653 L C 2.751 179.162 176.870 -0.766 0.000 1.081 653 L CA 1.370 55.928 54.840 -0.469 0.000 0.752 653 L CB -0.603 41.145 42.059 -0.519 0.000 0.896 653 L HN 0.276 nan 8.230 nan 0.000 0.433 654 H N 0.548 119.178 119.070 -0.733 0.000 2.395 654 H HA -0.133 4.422 4.556 -0.000 0.000 0.299 654 H C 2.414 177.615 175.328 -0.211 0.000 1.070 654 H CA 1.440 57.193 56.048 -0.491 0.000 1.356 654 H CB 0.224 29.940 29.762 -0.077 0.000 1.401 654 H HN 0.218 nan 8.280 nan 0.000 0.524 655 R N 0.523 120.951 120.500 -0.118 0.000 2.091 655 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 655 R C 2.151 178.367 176.300 -0.140 0.000 1.136 655 R CA 1.363 57.410 56.100 -0.088 0.000 0.959 655 R CB -0.135 30.140 30.300 -0.042 0.000 0.856 655 R HN 0.313 nan 8.270 nan 0.000 0.437 656 L N 0.914 122.040 121.223 -0.161 0.000 2.591 656 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 656 L C 0.238 177.036 176.870 -0.119 0.000 1.133 656 L CA -0.010 54.763 54.840 -0.112 0.000 0.880 656 L CB 0.065 42.073 42.059 -0.085 0.000 1.033 656 L HN 0.284 nan 8.230 nan 0.000 0.450 657 Q N 0.501 120.177 119.800 -0.206 0.000 2.435 657 Q HA -0.176 4.164 4.340 -0.000 0.000 0.312 657 Q C -0.260 175.743 176.000 0.005 0.000 1.333 657 Q CA 0.419 56.152 55.803 -0.117 0.000 0.883 657 Q CB -1.958 26.739 28.738 -0.069 0.000 1.170 657 Q HN 0.200 nan 8.270 nan 0.000 0.443 658 V N 1.507 121.408 119.914 -0.021 0.000 2.599 658 V HA 0.044 4.164 4.120 -0.000 0.000 0.300 658 V C 1.348 177.652 176.094 0.350 0.000 1.034 658 V CA 0.809 63.187 62.300 0.130 0.000 1.115 658 V CB 1.141 33.042 31.823 0.131 0.000 0.934 658 V HN 0.577 nan 8.190 nan 0.000 0.485 659 S N 4.546 120.404 115.700 0.263 0.000 2.655 659 S HA 0.211 4.680 4.470 -0.000 0.000 0.265 659 S C 0.782 175.589 174.600 0.346 0.000 1.240 659 S CA -0.203 58.200 58.200 0.339 0.000 0.986 659 S CB 0.470 63.791 63.200 0.201 0.000 0.985 659 S HN 0.608 nan 8.310 nan 0.000 0.562 660 Y N 1.030 121.479 120.300 0.248 0.000 2.181 660 Y HA -0.038 4.512 4.550 -0.000 0.000 0.288 660 Y C 2.314 178.217 175.900 0.006 0.000 1.146 660 Y CA 2.046 60.190 58.100 0.073 0.000 1.164 660 Y CB -0.511 38.092 38.460 0.238 0.000 0.982 660 Y HN 0.851 nan 8.280 nan 0.000 0.515 661 E N -0.371 119.854 120.200 0.042 0.000 2.152 661 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 661 E C 1.929 178.477 176.600 -0.087 0.000 0.983 661 E CA 1.215 57.579 56.400 -0.061 0.000 0.818 661 E CB -0.118 29.597 29.700 0.025 0.000 0.758 661 E HN 0.635 nan 8.360 nan 0.000 0.467 662 E N 0.295 120.477 120.200 -0.030 0.000 2.150 662 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 662 E C 1.838 178.398 176.600 -0.067 0.000 0.985 662 E CA 0.842 57.224 56.400 -0.031 0.000 0.814 662 E CB -0.174 29.535 29.700 0.016 0.000 0.752 662 E HN 0.283 nan 8.360 nan 0.000 0.466 663 Y N 1.650 121.772 120.300 -0.297 0.000 2.145 663 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 663 Y C 1.838 177.542 175.900 -0.328 0.000 1.145 663 Y CA 1.395 59.242 58.100 -0.422 0.000 1.148 663 Y CB -0.362 37.382 38.460 -1.193 0.000 0.981 663 Y HN -0.071 nan 8.280 nan 0.000 0.507 664 L N -0.897 119.900 121.223 -0.711 0.000 2.012 664 L HA -0.321 4.019 4.340 -0.000 0.000 0.210 664 L C 2.655 179.306 176.870 -0.365 0.000 1.073 664 L CA 1.671 56.124 54.840 -0.645 0.000 0.748 664 L CB -1.082 40.713 42.059 -0.440 0.000 0.891 664 L HN 0.354 nan 8.230 nan 0.000 0.431 665 C N -0.582 118.583 119.300 -0.225 0.000 2.429 665 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 665 C C 2.901 177.792 174.990 -0.164 0.000 1.262 665 C CA 0.702 59.652 59.018 -0.114 0.000 1.733 665 C CB -0.664 27.057 27.740 -0.031 0.000 2.010 665 C HN 0.488 nan 8.230 nan 0.000 0.483 666 M N 0.571 120.046 119.600 -0.209 0.000 2.159 666 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 666 M C 2.312 178.348 176.300 -0.438 0.000 1.063 666 M CA 1.674 56.803 55.300 -0.286 0.000 1.110 666 M CB -0.454 32.029 32.600 -0.196 0.000 1.374 666 M HN 0.375 nan 8.290 nan 0.000 0.411 667 K N -0.105 120.048 120.400 -0.411 0.000 2.057 667 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 667 K C 1.736 178.262 176.600 -0.123 0.000 1.050 667 K CA 1.716 57.787 56.287 -0.359 0.000 0.935 667 K CB -0.086 32.161 32.500 -0.421 0.000 0.715 667 K HN 0.155 nan 8.250 nan 0.000 0.439 668 T N 1.579 116.092 114.554 -0.069 0.000 2.759 668 T HA -0.121 4.228 4.350 -0.000 0.000 0.269 668 T C 1.629 176.209 174.700 -0.200 0.000 1.042 668 T CA 1.360 63.379 62.100 -0.135 0.000 1.140 668 T CB -0.116 68.440 68.868 -0.520 0.000 0.864 668 T HN 0.171 nan 8.240 nan 0.000 0.455 669 L N 0.267 121.384 121.223 -0.177 0.000 2.201 669 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 669 L C 2.320 179.127 176.870 -0.106 0.000 1.105 669 L CA 0.764 55.548 54.840 -0.093 0.000 0.775 669 L CB -0.477 41.572 42.059 -0.016 0.000 0.913 669 L HN 0.275 nan 8.230 nan 0.000 0.440 670 L N -0.722 120.387 121.223 -0.189 0.000 2.131 670 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 670 L C 2.519 179.308 176.870 -0.135 0.000 1.092 670 L CA 0.611 55.320 54.840 -0.217 0.000 0.759 670 L CB -0.450 41.455 42.059 -0.258 0.000 0.903 670 L HN 0.275 nan 8.230 nan 0.000 0.435 671 L N 0.126 121.344 121.223 -0.008 0.000 2.127 671 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 671 L C 1.581 178.518 176.870 0.112 0.000 1.089 671 L CA 1.811 56.698 54.840 0.078 0.000 0.757 671 L CB -0.221 41.880 42.059 0.071 0.000 0.899 671 L HN 0.183 nan 8.230 nan 0.000 0.434 672 L N -0.715 120.556 121.223 0.080 0.000 2.928 672 L HA 0.239 4.579 4.340 -0.000 0.000 0.246 672 L C 1.441 178.431 176.870 0.201 0.000 1.239 672 L CA 0.457 55.436 54.840 0.231 0.000 1.035 672 L CB -0.360 41.718 42.059 0.031 0.000 1.360 672 L HN 0.264 nan 8.230 nan 0.000 0.529 673 S N -2.990 112.719 115.700 0.016 0.000 2.556 673 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 673 S C 0.634 175.235 174.600 0.001 0.000 0.970 673 S CA -0.375 57.798 58.200 -0.045 0.000 0.912 673 S CB 0.374 63.407 63.200 -0.279 0.000 0.790 673 S HN 0.188 nan 8.310 nan 0.000 0.504 674 S N 0.634 116.320 115.700 -0.024 0.000 2.543 674 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 674 S C -0.937 173.598 174.600 -0.109 0.000 1.148 674 S CA -0.528 57.589 58.200 -0.139 0.000 0.914 674 S CB 1.944 64.988 63.200 -0.260 0.000 1.096 674 S HN 0.767 nan 8.310 nan 0.000 0.471 675 V N 0.613 120.398 119.914 -0.216 0.000 3.114 675 V HA 0.795 4.914 4.120 -0.000 0.000 0.308 675 V C -3.161 172.868 176.094 -0.108 0.000 1.168 675 V CA -3.008 59.201 62.300 -0.152 0.000 1.015 675 V CB 1.390 32.990 31.823 -0.371 0.000 1.050 675 V HN 0.565 nan 8.190 nan 0.000 0.433 676 P HA 0.253 nan 4.420 nan 0.000 0.265 676 P C 0.867 178.130 177.300 -0.062 0.000 1.187 676 P CA 0.917 64.045 63.100 0.046 0.000 0.766 676 P CB 0.513 32.237 31.700 0.041 0.000 0.820 677 K N 1.744 122.104 120.400 -0.068 0.000 2.152 677 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 677 K C 1.700 178.263 176.600 -0.061 0.000 1.048 677 K CA 2.526 58.768 56.287 -0.076 0.000 0.933 677 K CB -1.898 30.561 32.500 -0.069 0.000 0.721 677 K HN 0.659 nan 8.250 nan 0.000 0.447 678 D N -0.761 119.609 120.400 -0.050 0.000 2.349 678 D HA 0.404 5.043 4.640 -0.000 0.000 0.215 678 D C 1.091 177.357 176.300 -0.058 0.000 1.016 678 D CA 1.077 55.048 54.000 -0.048 0.000 0.870 678 D CB -0.351 40.424 40.800 -0.041 0.000 0.917 678 D HN 1.341 nan 8.370 nan 0.000 0.524 679 G N -1.267 107.490 108.800 -0.073 0.000 2.587 679 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 679 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 679 G C -0.452 174.382 174.900 -0.109 0.000 1.236 679 G CA -0.454 44.590 45.100 -0.093 0.000 0.820 679 G HN 0.625 nan 8.290 nan 0.000 0.645 680 L N 0.435 121.569 121.223 -0.148 0.000 2.468 680 L HA 0.422 4.761 4.340 -0.000 0.000 0.254 680 L C 1.977 178.781 176.870 -0.110 0.000 1.171 680 L CA -0.671 54.078 54.840 -0.151 0.000 0.809 680 L CB 0.777 42.707 42.059 -0.214 0.000 1.155 680 L HN 0.779 nan 8.230 nan 0.000 0.473 681 K N -0.215 120.112 120.400 -0.123 0.000 2.228 681 K HA 0.028 4.347 4.320 -0.000 0.000 0.202 681 K C 0.644 177.223 176.600 -0.035 0.000 1.051 681 K CA 0.722 56.941 56.287 -0.112 0.000 0.960 681 K CB 0.178 32.532 32.500 -0.244 0.000 0.743 681 K HN 0.427 nan 8.250 nan 0.000 0.458 682 S N 1.370 117.065 115.700 -0.008 0.000 2.489 682 S HA 0.048 4.517 4.470 -0.000 0.000 0.237 682 S C 0.751 175.386 174.600 0.057 0.000 1.220 682 S CA -0.316 57.906 58.200 0.035 0.000 1.231 682 S CB 0.745 63.977 63.200 0.053 0.000 0.900 682 S HN 0.172 nan 8.310 nan 0.000 0.492 683 Q N 2.564 122.381 119.800 0.028 0.000 2.181 683 Q HA -0.193 4.146 4.340 -0.000 0.000 0.205 683 Q C 1.855 177.930 176.000 0.124 0.000 0.980 683 Q CA 1.994 57.828 55.803 0.051 0.000 0.862 683 Q CB -0.146 28.588 28.738 -0.005 0.000 0.905 683 Q HN 0.586 nan 8.270 nan 0.000 0.429 684 E N -0.398 119.848 120.200 0.076 0.000 2.028 684 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 684 E C 1.706 178.349 176.600 0.072 0.000 0.988 684 E CA 1.360 57.798 56.400 0.064 0.000 0.799 684 E CB -0.707 29.013 29.700 0.033 0.000 0.755 684 E HN 0.405 nan 8.360 nan 0.000 0.447 685 L N 0.059 121.323 121.223 0.069 0.000 2.131 685 L HA -0.002 4.337 4.340 -0.000 0.000 0.210 685 L C 2.173 179.091 176.870 0.079 0.000 1.092 685 L CA 1.778 56.650 54.840 0.053 0.000 0.759 685 L CB -0.857 41.224 42.059 0.038 0.000 0.903 685 L HN 0.355 nan 8.230 nan 0.000 0.435 686 F N 0.357 120.303 119.950 -0.007 0.000 2.102 686 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 686 F C 2.135 177.944 175.800 0.015 0.000 1.105 686 F CA 1.972 59.975 58.000 0.006 0.000 1.239 686 F CB -0.377 38.621 39.000 -0.002 0.000 0.991 686 F HN 0.162 nan 8.300 nan 0.000 0.474 687 D N 0.380 120.854 120.400 0.123 0.000 2.149 687 D HA -0.194 4.445 4.640 -0.000 0.000 0.198 687 D C 2.109 178.354 176.300 -0.092 0.000 0.990 687 D CA 1.466 55.474 54.000 0.013 0.000 0.839 687 D CB -0.338 40.516 40.800 0.090 0.000 0.948 687 D HN 0.534 nan 8.370 nan 0.000 0.460 688 E N 0.185 120.348 120.200 -0.062 0.000 2.001 688 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 688 E C 2.382 178.921 176.600 -0.101 0.000 0.994 688 E CA 0.408 56.770 56.400 -0.064 0.000 0.815 688 E CB -0.065 29.611 29.700 -0.039 0.000 0.770 688 E HN 0.141 nan 8.360 nan 0.000 0.453 689 I N 0.808 121.317 120.570 -0.102 0.000 2.181 689 I HA -0.396 3.774 4.170 -0.000 0.000 0.247 689 I C 2.796 178.879 176.117 -0.056 0.000 1.081 689 I CA 1.525 62.782 61.300 -0.072 0.000 1.340 689 I CB -0.415 37.570 38.000 -0.025 0.000 1.036 689 I HN 0.180 nan 8.210 nan 0.000 0.417 690 R N 0.543 120.900 120.500 -0.239 0.000 2.075 690 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 690 R C 2.340 178.609 176.300 -0.051 0.000 1.126 690 R CA 1.605 57.575 56.100 -0.217 0.000 0.963 690 R CB -0.170 29.812 30.300 -0.531 0.000 0.858 690 R HN 0.183 nan 8.270 nan 0.000 0.435 691 M N 0.330 119.887 119.600 -0.072 0.000 2.175 691 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 691 M C 1.747 178.032 176.300 -0.024 0.000 1.063 691 M CA 1.840 57.132 55.300 -0.013 0.000 1.119 691 M CB -0.179 32.407 32.600 -0.022 0.000 1.377 691 M HN 0.048 nan 8.290 nan 0.000 0.415 692 T N -0.328 114.164 114.554 -0.102 0.000 2.699 692 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 692 T C 1.323 175.866 174.700 -0.262 0.000 1.036 692 T CA 1.955 63.922 62.100 -0.222 0.000 1.147 692 T CB -0.520 68.124 68.868 -0.373 0.000 0.862 692 T HN 0.448 nan 8.240 nan 0.000 0.446 693 Y N 0.315 120.598 120.300 -0.028 0.000 2.475 693 Y HA 0.282 4.831 4.550 -0.000 0.000 0.289 693 Y C 2.083 178.006 175.900 0.038 0.000 1.121 693 Y CA -0.279 57.811 58.100 -0.016 0.000 1.257 693 Y CB -0.422 38.010 38.460 -0.046 0.000 1.026 693 Y HN 0.207 nan 8.280 nan 0.000 0.555 694 I N -0.065 120.633 120.570 0.212 0.000 2.286 694 I HA -0.313 3.856 4.170 -0.000 0.000 0.248 694 I C 2.033 178.288 176.117 0.229 0.000 1.115 694 I CA 1.514 62.986 61.300 0.288 0.000 1.392 694 I CB -0.286 37.941 38.000 0.379 0.000 1.065 694 I HN 0.160 nan 8.210 nan 0.000 0.418 695 K N 0.326 120.790 120.400 0.107 0.000 2.062 695 K HA -0.192 4.127 4.320 -0.000 0.000 0.205 695 K C 2.059 178.670 176.600 0.019 0.000 1.051 695 K CA 1.115 57.425 56.287 0.038 0.000 0.941 695 K CB -0.116 32.376 32.500 -0.014 0.000 0.719 695 K HN 0.066 nan 8.250 nan 0.000 0.440 696 E N 1.505 121.711 120.200 0.009 0.000 2.085 696 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 696 E C 1.789 178.416 176.600 0.046 0.000 0.994 696 E CA 0.824 57.232 56.400 0.014 0.000 0.801 696 E CB -0.203 29.519 29.700 0.037 0.000 0.743 696 E HN 0.115 nan 8.360 nan 0.000 0.453 697 L N -0.188 121.086 121.223 0.085 0.000 2.079 697 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 697 L C 2.122 179.040 176.870 0.080 0.000 1.081 697 L CA 2.420 57.301 54.840 0.068 0.000 0.752 697 L CB -1.061 41.030 42.059 0.053 0.000 0.896 697 L HN 0.220 nan 8.230 nan 0.000 0.433 698 G N -0.665 108.196 108.800 0.101 0.000 2.418 698 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.217 698 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.217 698 G C 1.646 176.504 174.900 -0.070 0.000 1.158 698 G CA 0.901 45.995 45.100 -0.009 0.000 0.771 698 G HN 0.458 nan 8.290 nan 0.000 0.545 699 K N 0.724 121.097 120.400 -0.046 0.000 2.097 699 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 699 K C 2.901 179.485 176.600 -0.027 0.000 1.049 699 K CA 0.981 57.242 56.287 -0.044 0.000 0.933 699 K CB -0.227 32.254 32.500 -0.031 0.000 0.717 699 K HN 0.272 nan 8.250 nan 0.000 0.442 700 A N 1.590 124.405 122.820 -0.010 0.000 1.902 700 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 700 A C 2.144 179.727 177.584 -0.002 0.000 1.181 700 A CA 1.296 53.332 52.037 -0.001 0.000 0.623 700 A CB -0.590 18.410 19.000 0.000 0.000 0.818 700 A HN 0.177 nan 8.150 nan 0.000 0.443 701 I N -0.380 120.184 120.570 -0.010 0.000 2.226 701 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 701 I C 2.313 178.406 176.117 -0.039 0.000 1.100 701 I CA 1.151 62.442 61.300 -0.016 0.000 1.374 701 I CB -0.303 37.689 38.000 -0.014 0.000 1.057 701 I HN 0.155 nan 8.210 nan 0.000 0.413 702 V N 1.245 121.119 119.914 -0.067 0.000 2.407 702 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 702 V C 1.976 178.050 176.094 -0.034 0.000 1.055 702 V CA 1.835 64.092 62.300 -0.072 0.000 1.049 702 V CB -1.427 30.342 31.823 -0.090 0.000 0.662 702 V HN 0.542 nan 8.190 nan 0.000 0.455 710 Q N 2.264 122.085 119.800 0.035 0.000 2.425 710 Q HA 0.097 4.437 4.340 -0.000 0.000 0.213 710 Q C 0.801 176.831 176.000 0.050 0.000 0.950 710 Q CA -0.043 55.793 55.803 0.056 0.000 0.979 710 Q CB -0.436 28.330 28.738 0.047 0.000 0.997 710 Q HN 0.585 nan 8.270 nan 0.000 0.509 711 N N 0.261 118.955 118.700 -0.010 0.000 2.104 711 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 711 N C 0.986 176.438 175.510 -0.097 0.000 1.024 711 N CA 1.294 54.274 53.050 -0.116 0.000 0.853 711 N CB -0.226 38.094 38.487 -0.277 0.000 1.008 711 N HN 0.507 nan 8.380 nan 0.000 0.424 712 W N 1.718 123.066 121.300 0.081 0.000 2.388 712 W HA -0.141 4.519 4.660 -0.001 0.000 0.294 712 W C 3.172 179.805 176.519 0.189 0.000 1.212 712 W CA 1.626 59.040 57.345 0.115 0.000 1.271 712 W CB -0.535 28.956 29.460 0.053 0.000 1.126 712 W HN 0.228 nan 8.180 nan 0.000 0.535 713 Q N 0.903 120.896 119.800 0.321 0.000 2.084 713 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 713 Q C 1.806 177.952 176.000 0.242 0.000 0.978 713 Q CA 1.932 57.876 55.803 0.235 0.000 0.844 713 Q CB -1.026 27.792 28.738 0.133 0.000 0.898 713 Q HN 0.487 nan 8.270 nan 0.000 0.426 714 R N -1.496 119.110 120.500 0.178 0.000 2.081 714 R HA -0.033 4.306 4.340 -0.000 0.000 0.235 714 R C 2.094 178.489 176.300 0.160 0.000 1.131 714 R CA 1.491 57.669 56.100 0.130 0.000 0.960 714 R CB -0.455 29.886 30.300 0.068 0.000 0.856 714 R HN 0.581 nan 8.270 nan 0.000 0.436 715 F N 0.163 120.158 119.950 0.076 0.000 2.126 715 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 715 F C 1.943 177.846 175.800 0.172 0.000 1.096 715 F CA 1.743 59.790 58.000 0.079 0.000 1.255 715 F CB -0.440 38.622 39.000 0.103 0.000 0.997 715 F HN 0.112 nan 8.300 nan 0.000 0.479 716 Y N 0.969 121.445 120.300 0.293 0.000 2.224 716 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 716 Y C 2.403 178.293 175.900 -0.016 0.000 1.146 716 Y CA 2.056 60.259 58.100 0.172 0.000 1.182 716 Y CB -0.519 38.025 38.460 0.140 0.000 0.983 716 Y HN 0.199 nan 8.280 nan 0.000 0.524 717 Q N -0.021 119.835 119.800 0.093 0.000 2.016 717 Q HA -0.155 4.184 4.340 -0.000 0.000 0.200 717 Q C 2.325 178.250 176.000 -0.126 0.000 0.978 717 Q CA 1.909 57.704 55.803 -0.014 0.000 0.833 717 Q CB -0.252 28.523 28.738 0.062 0.000 0.895 717 Q HN 0.496 nan 8.270 nan 0.000 0.427 718 L N 0.541 121.675 121.223 -0.148 0.000 2.079 718 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 718 L C 2.628 179.290 176.870 -0.345 0.000 1.081 718 L CA 1.660 56.372 54.840 -0.212 0.000 0.752 718 L CB -0.987 40.935 42.059 -0.228 0.000 0.896 718 L HN 0.443 nan 8.230 nan 0.000 0.433 719 T N -3.671 110.574 114.554 -0.514 0.000 3.023 719 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 719 T C 1.805 176.380 174.700 -0.207 0.000 1.093 719 T CA 0.540 62.237 62.100 -0.671 0.000 1.129 719 T CB 0.023 68.210 68.868 -1.135 0.000 0.899 719 T HN 0.005 nan 8.240 nan 0.000 0.491 720 K N 0.810 121.098 120.400 -0.187 0.000 2.057 720 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 720 K C 1.995 178.570 176.600 -0.041 0.000 1.050 720 K CA 0.627 56.825 56.287 -0.148 0.000 0.935 720 K CB -0.823 31.449 32.500 -0.380 0.000 0.715 720 K HN 0.266 nan 8.250 nan 0.000 0.439 721 L N 0.855 122.039 121.223 -0.065 0.000 2.012 721 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 721 L C 1.773 178.647 176.870 0.006 0.000 1.073 721 L CA 1.681 56.521 54.840 0.001 0.000 0.748 721 L CB -0.624 41.431 42.059 -0.006 0.000 0.891 721 L HN 0.233 nan 8.230 nan 0.000 0.431 722 L N -0.660 120.512 121.223 -0.085 0.000 2.013 722 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 722 L C 2.322 179.190 176.870 -0.005 0.000 1.073 722 L CA 1.678 56.457 54.840 -0.102 0.000 0.753 722 L CB -0.965 41.004 42.059 -0.149 0.000 0.890 722 L HN 0.300 nan 8.230 nan 0.000 0.432 723 D N -0.340 120.125 120.400 0.108 0.000 2.123 723 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 723 D C 2.396 178.811 176.300 0.192 0.000 0.992 723 D CA 1.716 55.849 54.000 0.221 0.000 0.833 723 D CB -0.172 40.776 40.800 0.247 0.000 0.954 723 D HN 0.365 nan 8.370 nan 0.000 0.455 724 S N -0.139 115.646 115.700 0.142 0.000 2.419 724 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 724 S C 1.912 176.599 174.600 0.145 0.000 1.016 724 S CA 0.595 58.892 58.200 0.162 0.000 0.974 724 S CB -0.248 63.095 63.200 0.239 0.000 0.786 724 S HN 0.050 nan 8.310 nan 0.000 0.492 725 M N 1.743 121.396 119.600 0.089 0.000 2.337 725 M HA -0.090 4.389 4.480 -0.000 0.000 0.261 725 M C 1.915 178.196 176.300 -0.031 0.000 1.067 725 M CA 1.334 56.657 55.300 0.039 0.000 1.074 725 M CB -1.577 31.045 32.600 0.036 0.000 1.395 725 M HN 0.499 nan 8.290 nan 0.000 0.431 726 H N -0.672 118.507 119.070 0.182 0.000 2.326 726 H HA -0.085 4.470 4.556 -0.000 0.000 0.301 726 H C 2.049 177.367 175.328 -0.016 0.000 1.081 726 H CA 1.416 57.556 56.048 0.154 0.000 1.334 726 H CB -0.253 29.606 29.762 0.162 0.000 1.385 726 H HN 0.498 nan 8.280 nan 0.000 0.504 727 E N 0.802 121.067 120.200 0.108 0.000 2.077 727 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 727 E C 2.391 178.932 176.600 -0.100 0.000 0.989 727 E CA 0.841 57.240 56.400 -0.002 0.000 0.800 727 E CB 0.235 29.928 29.700 -0.012 0.000 0.746 727 E HN 0.078 nan 8.360 nan 0.000 0.452 728 V N 0.769 120.632 119.914 -0.085 0.000 2.250 728 V HA -0.306 3.813 4.120 -0.000 0.000 0.250 728 V C 2.470 178.405 176.094 -0.266 0.000 1.060 728 V CA 1.820 64.049 62.300 -0.117 0.000 1.030 728 V CB -0.543 31.292 31.823 0.020 0.000 0.643 728 V HN 0.196 nan 8.190 nan 0.000 0.445 729 V N -0.455 119.249 119.914 -0.350 0.000 2.515 729 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 729 V C 2.410 178.271 176.094 -0.387 0.000 1.058 729 V CA 1.997 63.990 62.300 -0.511 0.000 1.064 729 V CB -0.607 30.601 31.823 -1.025 0.000 0.675 729 V HN 0.660 nan 8.190 nan 0.000 0.461 730 E N 0.614 120.667 120.200 -0.244 0.000 2.070 730 E HA -0.271 4.078 4.350 -0.000 0.000 0.197 730 E C 2.064 178.520 176.600 -0.241 0.000 1.004 730 E CA 1.745 58.054 56.400 -0.152 0.000 0.805 730 E CB -0.034 29.634 29.700 -0.053 0.000 0.744 730 E HN 0.629 nan 8.360 nan 0.000 0.451 731 N N 0.602 119.112 118.700 -0.318 0.000 2.062 731 N HA -0.140 4.599 4.740 -0.000 0.000 0.191 731 N C 2.186 177.471 175.510 -0.376 0.000 1.042 731 N CA 0.924 53.728 53.050 -0.410 0.000 0.845 731 N CB -0.554 37.448 38.487 -0.808 0.000 1.024 731 N HN 0.202 nan 8.380 nan 0.000 0.424 732 L N 1.021 121.997 121.223 -0.412 0.000 2.064 732 L HA -0.210 4.129 4.340 -0.000 0.000 0.216 732 L C 2.281 178.954 176.870 -0.327 0.000 1.077 732 L CA 1.181 55.851 54.840 -0.284 0.000 0.766 732 L CB -0.501 41.380 42.059 -0.296 0.000 0.890 732 L HN 0.159 nan 8.230 nan 0.000 0.435 733 L N -1.178 119.747 121.223 -0.497 0.000 2.131 733 L HA -0.124 4.215 4.340 -0.000 0.000 0.206 733 L C 2.137 178.532 176.870 -0.792 0.000 1.087 733 L CA 0.864 55.183 54.840 -0.869 0.000 0.767 733 L CB -0.467 40.902 42.059 -1.150 0.000 0.917 733 L HN 0.265 nan 8.230 nan 0.000 0.441 734 N N -0.488 117.971 118.700 -0.402 0.000 2.036 734 N HA -0.276 4.463 4.740 -0.000 0.000 0.195 734 N C 1.695 177.232 175.510 0.044 0.000 1.037 734 N CA 1.412 54.382 53.050 -0.133 0.000 0.855 734 N CB -0.255 38.191 38.487 -0.068 0.000 1.033 734 N HN 0.210 nan 8.380 nan 0.000 0.423 735 Y N 0.155 120.387 120.300 -0.113 0.000 2.571 735 Y HA 0.024 4.574 4.550 -0.000 0.000 0.294 735 Y C 2.086 178.009 175.900 0.037 0.000 1.141 735 Y CA -0.197 57.894 58.100 -0.014 0.000 1.308 735 Y CB -0.751 37.704 38.460 -0.007 0.000 1.002 735 Y HN 0.222 nan 8.280 nan 0.000 0.551 736 C N -0.909 118.406 119.300 0.025 0.000 2.568 736 C HA -0.021 4.439 4.460 -0.000 0.000 0.284 736 C C 2.594 177.740 174.990 0.260 0.000 1.338 736 C CA 0.323 59.383 59.018 0.071 0.000 1.724 736 C CB -1.590 26.145 27.740 -0.009 0.000 2.131 736 C HN 0.363 nan 8.230 nan 0.000 0.513 737 F N 1.688 121.677 119.950 0.065 0.000 2.095 737 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 737 F C 2.567 178.456 175.800 0.148 0.000 1.104 737 F CA 1.832 59.860 58.000 0.046 0.000 1.232 737 F CB -1.601 37.374 39.000 -0.042 0.000 0.987 737 F HN 0.406 nan 8.300 nan 0.000 0.475 738 Q N 0.025 120.030 119.800 0.341 0.000 2.077 738 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 738 Q C 2.013 178.176 176.000 0.272 0.000 0.989 738 Q CA 2.760 58.726 55.803 0.272 0.000 0.853 738 Q CB -0.274 28.619 28.738 0.258 0.000 0.907 738 Q HN 0.331 nan 8.270 nan 0.000 0.418 739 T N 0.305 115.037 114.554 0.298 0.000 2.803 739 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 739 T C 1.179 176.091 174.700 0.355 0.000 1.052 739 T CA 1.246 63.517 62.100 0.286 0.000 1.136 739 T CB -0.359 68.649 68.868 0.234 0.000 0.864 739 T HN 0.346 nan 8.240 nan 0.000 0.467 740 F N 1.048 121.117 119.950 0.198 0.000 2.259 740 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 740 F C 1.694 177.517 175.800 0.038 0.000 1.088 740 F CA 0.879 58.899 58.000 0.033 0.000 1.358 740 F CB -0.134 38.702 39.000 -0.272 0.000 1.040 740 F HN 0.053 nan 8.300 nan 0.000 0.505 741 L N -0.756 120.556 121.223 0.148 0.000 2.446 741 L HA 0.023 4.363 4.340 -0.000 0.000 0.219 741 L C 0.173 177.059 176.870 0.027 0.000 1.116 741 L CA 0.075 54.949 54.840 0.056 0.000 0.844 741 L CB -0.452 41.679 42.059 0.120 0.000 0.970 741 L HN -0.089 nan 8.230 nan 0.000 0.457 742 D N 0.994 121.435 120.400 0.068 0.000 2.343 742 D HA 0.034 4.674 4.640 -0.000 0.000 0.255 742 D C 0.747 177.070 176.300 0.039 0.000 1.187 742 D CA 0.182 54.223 54.000 0.067 0.000 0.875 742 D CB 1.315 42.179 40.800 0.107 0.000 1.136 742 D HN 0.112 nan 8.370 nan 0.000 0.469 743 K N 1.114 121.529 120.400 0.026 0.000 2.186 743 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 743 K C 1.849 178.469 176.600 0.033 0.000 1.052 743 K CA 0.792 57.087 56.287 0.014 0.000 0.965 743 K CB -0.045 32.458 32.500 0.005 0.000 0.746 743 K HN 0.444 nan 8.250 nan 0.000 0.457 744 T N -0.529 114.051 114.554 0.044 0.000 3.098 744 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 744 T C 0.768 175.509 174.700 0.068 0.000 1.145 744 T CA 0.524 62.653 62.100 0.048 0.000 1.092 744 T CB -0.285 68.612 68.868 0.048 0.000 0.908 744 T HN 0.019 nan 8.240 nan 0.000 0.526 745 M N 2.220 121.873 119.600 0.088 0.000 2.268 745 M HA 0.468 4.947 4.480 -0.000 0.000 0.340 745 M C 0.468 176.858 176.300 0.150 0.000 1.099 745 M CA -0.338 55.041 55.300 0.131 0.000 1.053 745 M CB 1.329 34.016 32.600 0.144 0.000 1.284 745 M HN 0.208 nan 8.290 nan 0.000 0.410 746 S N 3.423 119.222 115.700 0.165 0.000 2.560 746 S HA 0.336 4.806 4.470 -0.000 0.000 0.323 746 S C -0.244 174.560 174.600 0.341 0.000 1.191 746 S CA 0.165 58.483 58.200 0.197 0.000 1.231 746 S CB -0.355 62.936 63.200 0.152 0.000 1.224 746 S HN 0.590 nan 8.310 nan 0.000 0.545 747 I N 2.122 122.804 120.570 0.186 0.000 2.512 747 I HA 0.569 4.739 4.170 -0.000 0.000 0.287 747 I C -0.186 175.918 176.117 -0.022 0.000 1.069 747 I CA -0.466 60.853 61.300 0.031 0.000 1.056 747 I CB 1.716 39.688 38.000 -0.046 0.000 1.229 747 I HN 0.504 nan 8.210 nan 0.000 0.429 748 E N 6.971 127.095 120.200 -0.127 0.000 2.194 748 E HA 0.495 4.844 4.350 -0.000 0.000 0.284 748 E C -1.644 174.838 176.600 -0.198 0.000 1.035 748 E CA -0.165 56.199 56.400 -0.061 0.000 0.836 748 E CB 0.489 30.168 29.700 -0.036 0.000 1.070 748 E HN 0.428 nan 8.360 nan 0.000 0.401 749 F N 2.587 122.569 119.950 0.052 0.000 2.450 749 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 749 F C -1.818 174.016 175.800 0.056 0.000 1.093 749 F CA -2.291 55.759 58.000 0.082 0.000 1.003 749 F CB 2.246 41.380 39.000 0.224 0.000 1.151 749 F HN 0.303 nan 8.300 nan 0.000 0.474 750 P HA 0.176 nan 4.420 nan 0.000 0.274 750 P C 0.245 177.613 177.300 0.113 0.000 1.237 750 P CA -0.259 62.908 63.100 0.112 0.000 0.793 750 P CB 0.850 32.588 31.700 0.063 0.000 0.977 751 E N 0.281 120.525 120.200 0.074 0.000 2.038 751 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 751 E C 1.684 178.288 176.600 0.008 0.000 1.000 751 E CA 1.317 57.748 56.400 0.052 0.000 0.803 751 E CB -0.409 29.314 29.700 0.038 0.000 0.750 751 E HN 0.356 nan 8.360 nan 0.000 0.448 752 M N 0.929 120.525 119.600 -0.007 0.000 2.204 752 M HA -0.243 4.237 4.480 -0.000 0.000 0.255 752 M C 1.995 178.222 176.300 -0.122 0.000 1.073 752 M CA 1.612 56.882 55.300 -0.050 0.000 1.084 752 M CB -0.403 32.175 32.600 -0.036 0.000 1.289 752 M HN 0.086 nan 8.290 nan 0.000 0.419 753 L N -0.284 120.868 121.223 -0.118 0.000 2.027 753 L HA -0.045 4.294 4.340 -0.000 0.000 0.206 753 L C 2.622 179.323 176.870 -0.281 0.000 1.074 753 L CA 2.161 56.856 54.840 -0.241 0.000 0.745 753 L CB -2.067 39.944 42.059 -0.080 0.000 0.898 753 L HN 0.507 nan 8.230 nan 0.000 0.433 754 A N -0.711 122.038 122.820 -0.118 0.000 1.917 754 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 754 A C 2.291 179.743 177.584 -0.220 0.000 1.182 754 A CA 1.975 53.930 52.037 -0.138 0.000 0.633 754 A CB -0.598 18.519 19.000 0.196 0.000 0.819 754 A HN 0.527 nan 8.150 nan 0.000 0.448 755 E N -0.273 119.846 120.200 -0.135 0.000 2.023 755 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 755 E C 1.940 178.424 176.600 -0.194 0.000 1.003 755 E CA 1.575 57.900 56.400 -0.127 0.000 0.809 755 E CB -0.252 29.396 29.700 -0.087 0.000 0.755 755 E HN 0.669 nan 8.360 nan 0.000 0.449 756 I N 0.949 121.368 120.570 -0.253 0.000 2.264 756 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 756 I C 2.410 178.367 176.117 -0.266 0.000 1.111 756 I CA 0.888 62.023 61.300 -0.275 0.000 1.382 756 I CB -0.258 37.459 38.000 -0.471 0.000 1.060 756 I HN 0.252 nan 8.210 nan 0.000 0.418 757 I N 0.477 120.795 120.570 -0.420 0.000 2.202 757 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 757 I C 2.590 178.354 176.117 -0.588 0.000 1.091 757 I CA 1.713 62.690 61.300 -0.537 0.000 1.368 757 I CB -0.630 36.764 38.000 -1.010 0.000 1.058 757 I HN 0.283 nan 8.210 nan 0.000 0.410 758 T N 0.019 114.291 114.554 -0.469 0.000 2.708 758 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 758 T C 1.649 176.240 174.700 -0.182 0.000 1.037 758 T CA 1.710 63.656 62.100 -0.257 0.000 1.146 758 T CB -0.610 68.203 68.868 -0.091 0.000 0.865 758 T HN 0.223 nan 8.240 nan 0.000 0.435 759 N N 0.566 119.181 118.700 -0.142 0.000 2.573 759 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 759 N C 1.877 177.368 175.510 -0.033 0.000 1.107 759 N CA 0.604 53.608 53.050 -0.076 0.000 0.918 759 N CB -0.070 38.378 38.487 -0.065 0.000 0.966 759 N HN 0.295 nan 8.380 nan 0.000 0.448 760 Q N -0.480 119.286 119.800 -0.057 0.000 2.390 760 Q HA 0.147 4.487 4.340 -0.000 0.000 0.216 760 Q C 1.907 177.978 176.000 0.118 0.000 0.916 760 Q CA 0.098 55.983 55.803 0.136 0.000 0.911 760 Q CB 0.117 29.063 28.738 0.347 0.000 1.035 760 Q HN 0.369 nan 8.270 nan 0.000 0.541 761 I N 1.899 122.276 120.570 -0.323 0.000 2.143 761 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 761 I C -0.558 175.588 176.117 0.049 0.000 1.068 761 I CA 1.708 62.812 61.300 -0.325 0.000 1.326 761 I CB -2.649 35.118 38.000 -0.388 0.000 1.028 761 I HN 0.084 nan 8.210 nan 0.000 0.412 762 P HA -0.159 nan 4.420 nan 0.000 0.213 762 P C 1.653 179.023 177.300 0.117 0.000 1.170 762 P CA 1.596 64.736 63.100 0.067 0.000 0.898 762 P CB -0.168 31.550 31.700 0.030 0.000 0.787 763 K N -1.686 118.790 120.400 0.127 0.000 2.286 763 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 763 K C 2.096 178.701 176.600 0.008 0.000 1.045 763 K CA 1.486 57.815 56.287 0.070 0.000 0.935 763 K CB -0.560 31.988 32.500 0.080 0.000 0.737 763 K HN 0.302 nan 8.250 nan 0.000 0.460 764 Y N 0.262 120.629 120.300 0.112 0.000 2.269 764 Y HA -0.098 4.452 4.550 -0.000 0.000 0.294 764 Y C 3.073 179.020 175.900 0.078 0.000 1.120 764 Y CA 1.197 59.369 58.100 0.120 0.000 1.159 764 Y CB -0.475 38.105 38.460 0.200 0.000 1.024 764 Y HN 0.152 nan 8.280 nan 0.000 0.532 765 S N 0.814 116.648 115.700 0.223 0.000 2.370 765 S HA -0.305 4.164 4.470 -0.000 0.000 0.226 765 S C 1.897 176.544 174.600 0.078 0.000 1.033 765 S CA 2.036 60.313 58.200 0.127 0.000 1.011 765 S CB -1.624 61.634 63.200 0.096 0.000 0.852 765 S HN 0.566 nan 8.310 nan 0.000 0.457 766 N N 0.435 119.172 118.700 0.062 0.000 2.354 766 N HA 0.332 5.072 4.740 -0.000 0.000 0.179 766 N C 1.832 177.346 175.510 0.006 0.000 1.021 766 N CA 1.183 54.250 53.050 0.028 0.000 0.887 766 N CB -0.955 37.545 38.487 0.021 0.000 0.974 766 N HN 1.600 nan 8.380 nan 0.000 0.437 767 G N -1.733 107.063 108.800 -0.007 0.000 2.323 767 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.292 767 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.292 767 G C 0.578 175.438 174.900 -0.067 0.000 1.040 767 G CA 1.080 46.152 45.100 -0.045 0.000 0.942 767 G HN 1.412 nan 8.290 nan 0.000 0.506 768 N N -0.473 118.188 118.700 -0.065 0.000 2.313 768 N HA 0.547 5.287 4.740 -0.000 0.000 0.207 768 N C 0.656 176.110 175.510 -0.092 0.000 1.141 768 N CA 0.788 53.806 53.050 -0.053 0.000 0.830 768 N CB 0.003 38.483 38.487 -0.012 0.000 1.008 768 N HN 0.677 nan 8.380 nan 0.000 0.481 769 I N 0.141 120.598 120.570 -0.190 0.000 2.330 769 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 769 I C 0.101 176.039 176.117 -0.299 0.000 1.001 769 I CA -0.840 60.243 61.300 -0.363 0.000 1.193 769 I CB 1.844 39.504 38.000 -0.567 0.000 1.345 769 I HN 0.076 nan 8.210 nan 0.000 0.461 770 K N 7.369 127.599 120.400 -0.283 0.000 2.262 770 K HA 0.325 4.644 4.320 -0.000 0.000 0.282 770 K C -0.652 175.787 176.600 -0.268 0.000 1.066 770 K CA -0.581 55.571 56.287 -0.226 0.000 0.901 770 K CB 0.689 33.088 32.500 -0.167 0.000 1.089 770 K HN 0.511 nan 8.250 nan 0.000 0.476 771 K N 5.360 125.585 120.400 -0.290 0.000 2.262 771 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 771 K C -0.252 176.152 176.600 -0.326 0.000 1.066 771 K CA -0.399 55.640 56.287 -0.413 0.000 0.901 771 K CB 0.869 32.950 32.500 -0.699 0.000 1.089 771 K HN 0.465 nan 8.250 nan 0.000 0.476 772 L N 4.885 126.001 121.223 -0.178 0.000 2.410 772 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 772 L C -0.089 176.733 176.870 -0.080 0.000 1.152 772 L CA -0.219 54.550 54.840 -0.119 0.000 0.855 772 L CB 0.073 42.082 42.059 -0.083 0.000 1.129 772 L HN 0.409 nan 8.230 nan 0.000 0.463 773 L N 2.888 124.032 121.223 -0.131 0.000 2.341 773 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 773 L C 0.275 177.040 176.870 -0.177 0.000 1.005 773 L CA -0.478 54.328 54.840 -0.056 0.000 0.818 773 L CB 2.033 44.084 42.059 -0.012 0.000 1.259 773 L HN 0.506 nan 8.230 nan 0.000 0.418 774 F N 0.586 120.458 119.950 -0.130 0.000 2.293 774 F HA 0.012 4.539 4.527 -0.001 0.000 0.297 774 F C 1.049 176.512 175.800 -0.561 0.000 1.089 774 F CA 0.677 58.461 58.000 -0.359 0.000 1.377 774 F CB 0.166 38.851 39.000 -0.524 0.000 1.051 774 F HN 0.417 nan 8.300 nan 0.000 0.511 775 H N 0.108 119.294 119.070 0.195 0.000 2.589 775 H HA 0.320 4.876 4.556 -0.000 0.000 0.351 775 H C -0.346 175.038 175.328 0.093 0.000 1.074 775 H CA -0.847 55.283 56.048 0.137 0.000 1.203 775 H CB 1.207 31.023 29.762 0.091 0.000 1.558 775 H HN -0.028 nan 8.280 nan 0.000 0.522 776 Q N 0.000 119.908 119.800 0.179 0.000 2.315 776 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 776 Q CA 0.000 55.864 55.803 0.102 0.000 1.022 776 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481