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_A DATA FIRST_RESID 526 DATA SEQUENCE PQLTPTLVSL LEVIEPEVLY AGYDSSVPDS TWRIMTTLNM LGGRQVIAAV DATA SEQUENCE KWAKAIPGFR NLHLDDQMTL LQYSWMYLMA FALGWRSYRQ XXXNLLCFAP DATA SEQUENCE DLIINEQRMT LPGMYDQCKH MLYVSSELHR LQVSYEEYLC MKTLLLLSSV DATA SEQUENCE PKDGLKSQEL FDEIRMTYIK ELGKAIVKRE GNSSQNWQRF YQLTKLLDSM DATA SEQUENCE HEVVENLLNY CFQTFLDKTM SIEFPEMLAE IITNQIPKYS NGNIKKLLFH DATA SEQUENCE Q 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 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P C 0.000 177.304 177.300 0.006 0.000 1.155 526 P CA 0.000 63.104 63.100 0.007 0.000 0.800 526 P CB 0.000 31.705 31.700 0.009 0.000 0.726 527 Q N 0.337 120.141 119.800 0.007 0.000 2.788 527 Q HA 0.482 4.822 4.340 -0.000 0.000 0.285 527 Q C 0.663 176.667 176.000 0.006 0.000 1.063 527 Q CA -0.157 55.649 55.803 0.005 0.000 0.958 527 Q CB -0.643 28.098 28.738 0.005 0.000 1.211 527 Q HN 0.486 nan 8.270 nan 0.000 0.478 528 L N 0.268 121.494 121.223 0.005 0.000 2.265 528 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 528 L C 1.122 177.994 176.870 0.004 0.000 1.117 528 L CA 1.352 56.196 54.840 0.006 0.000 0.782 528 L CB -0.561 41.501 42.059 0.005 0.000 0.914 528 L HN 0.705 nan 8.230 nan 0.000 0.441 529 T N -0.165 114.390 114.554 0.001 0.000 2.855 529 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 529 T C -2.078 172.621 174.700 -0.002 0.000 0.941 529 T CA -1.564 60.535 62.100 -0.002 0.000 1.030 529 T CB -0.049 68.816 68.868 -0.006 0.000 0.935 529 T HN 0.041 nan 8.240 nan 0.000 0.564 530 P HA 0.090 nan 4.420 nan 0.000 0.264 530 P C 0.532 177.830 177.300 -0.003 0.000 1.193 530 P CA -0.050 63.051 63.100 0.002 0.000 0.763 530 P CB 0.468 32.171 31.700 0.005 0.000 0.810 531 T N 0.286 114.839 114.554 -0.001 0.000 2.899 531 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 531 T C 1.554 176.252 174.700 -0.004 0.000 1.004 531 T CA -0.761 61.334 62.100 -0.009 0.000 1.043 531 T CB 0.555 69.419 68.868 -0.007 0.000 1.013 531 T HN 0.210 nan 8.240 nan 0.000 0.518 532 L N 2.108 123.323 121.223 -0.014 0.000 2.012 532 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 532 L C 2.945 179.837 176.870 0.038 0.000 1.073 532 L CA 1.309 56.154 54.840 0.009 0.000 0.748 532 L CB -0.665 41.381 42.059 -0.022 0.000 0.891 532 L HN 0.695 nan 8.230 nan 0.000 0.431 533 V N -0.468 119.460 119.914 0.023 0.000 2.490 533 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 533 V C 2.651 178.741 176.094 -0.007 0.000 1.061 533 V CA 2.173 64.476 62.300 0.005 0.000 1.064 533 V CB -0.083 31.732 31.823 -0.014 0.000 0.670 533 V HN 0.703 nan 8.190 nan 0.000 0.461 534 S N -0.754 114.952 115.700 0.009 0.000 2.453 534 S HA -0.126 4.343 4.470 -0.000 0.000 0.231 534 S C 1.949 176.566 174.600 0.029 0.000 1.005 534 S CA 1.667 59.881 58.200 0.023 0.000 0.949 534 S CB -0.409 62.808 63.200 0.027 0.000 0.774 534 S HN 0.629 nan 8.310 nan 0.000 0.510 535 L N 0.711 121.948 121.223 0.023 0.000 2.095 535 L HA 0.223 4.563 4.340 -0.000 0.000 0.204 535 L C 2.341 179.227 176.870 0.027 0.000 1.080 535 L CA 0.928 55.783 54.840 0.025 0.000 0.759 535 L CB -0.298 41.772 42.059 0.019 0.000 0.914 535 L HN 0.293 nan 8.230 nan 0.000 0.439 536 L N -0.078 121.155 121.223 0.017 0.000 2.189 536 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 536 L C 2.472 179.363 176.870 0.035 0.000 1.097 536 L CA 1.700 56.550 54.840 0.017 0.000 0.764 536 L CB -0.597 41.447 42.059 -0.026 0.000 0.900 536 L HN 0.484 nan 8.230 nan 0.000 0.436 537 E N 0.255 120.466 120.200 0.018 0.000 2.112 537 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 537 E C 2.100 178.773 176.600 0.121 0.000 0.979 537 E CA 1.318 57.752 56.400 0.056 0.000 0.814 537 E CB 0.236 29.986 29.700 0.082 0.000 0.762 537 E HN 0.431 nan 8.360 nan 0.000 0.460 538 V N 0.217 120.189 119.914 0.097 0.000 2.719 538 V HA -0.085 4.034 4.120 -0.000 0.000 0.252 538 V C 2.256 178.416 176.094 0.110 0.000 1.065 538 V CA 1.207 63.565 62.300 0.097 0.000 1.086 538 V CB -0.826 31.039 31.823 0.071 0.000 0.700 538 V HN 0.422 nan 8.190 nan 0.000 0.467 539 I N -1.238 119.408 120.570 0.126 0.000 3.728 539 I HA 0.310 4.480 4.170 -0.000 0.000 0.307 539 I C 1.024 177.311 176.117 0.283 0.000 1.276 539 I CA -0.031 61.371 61.300 0.172 0.000 1.285 539 I CB -0.287 37.785 38.000 0.120 0.000 1.038 539 I HN 0.210 nan 8.210 nan 0.000 0.445 540 E N 3.803 124.140 120.200 0.229 0.000 2.558 540 E HA 0.136 4.486 4.350 -0.000 0.000 0.255 540 E C -2.136 174.536 176.600 0.120 0.000 0.968 540 E CA -1.327 55.171 56.400 0.163 0.000 0.939 540 E CB 0.198 29.998 29.700 0.167 0.000 0.921 540 E HN 0.254 nan 8.360 nan 0.000 0.477 541 P HA 0.042 nan 4.420 nan 0.000 0.272 541 P C -0.701 176.630 177.300 0.052 0.000 1.223 541 P CA -0.080 63.051 63.100 0.052 0.000 0.784 541 P CB 0.566 32.262 31.700 -0.006 0.000 0.923 542 E N -0.072 120.163 120.200 0.059 0.000 2.425 542 E HA 0.100 4.450 4.350 -0.000 0.000 0.258 542 E C -0.327 176.289 176.600 0.027 0.000 1.151 542 E CA -0.470 55.962 56.400 0.053 0.000 0.958 542 E CB 0.341 30.080 29.700 0.066 0.000 0.968 542 E HN 0.129 nan 8.360 nan 0.000 0.451 543 V N 3.046 122.963 119.914 0.005 0.000 2.488 543 V HA 0.094 4.213 4.120 -0.000 0.000 0.277 543 V C 0.193 176.237 176.094 -0.082 0.000 1.046 543 V CA 0.040 62.300 62.300 -0.066 0.000 0.986 543 V CB 0.159 31.903 31.823 -0.132 0.000 0.989 543 V HN 0.379 nan 8.190 nan 0.000 0.475 544 L N 5.259 126.427 121.223 -0.091 0.000 2.322 544 L HA 0.539 4.879 4.340 -0.000 0.000 0.279 544 L C -0.776 176.019 176.870 -0.126 0.000 1.036 544 L CA -0.701 54.126 54.840 -0.021 0.000 0.807 544 L CB 1.284 43.365 42.059 0.038 0.000 1.226 544 L HN 0.485 nan 8.230 nan 0.000 0.433 545 Y N 0.177 120.500 120.300 0.039 0.000 2.320 545 Y HA 0.314 4.864 4.550 -0.000 0.000 0.324 545 Y C 0.900 176.829 175.900 0.047 0.000 1.190 545 Y CA -0.253 57.873 58.100 0.042 0.000 1.215 545 Y CB 1.636 40.118 38.460 0.038 0.000 1.221 545 Y HN 0.648 nan 8.280 nan 0.000 0.486 546 A N 1.702 124.635 122.820 0.188 0.000 2.178 546 A HA 0.307 4.627 4.320 -0.000 0.000 0.211 546 A C 1.680 179.355 177.584 0.153 0.000 1.157 546 A CA 0.508 52.624 52.037 0.132 0.000 0.780 546 A CB -1.035 18.018 19.000 0.087 0.000 0.828 546 A HN 1.351 nan 8.150 nan 0.000 0.476 547 G N -1.234 107.674 108.800 0.181 0.000 2.323 547 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 547 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 547 G C -0.108 174.875 174.900 0.138 0.000 1.040 547 G CA 0.577 45.755 45.100 0.129 0.000 0.942 547 G HN 0.768 nan 8.290 nan 0.000 0.506 548 Y N 0.828 121.151 120.300 0.039 0.000 2.327 548 Y HA 0.473 5.022 4.550 -0.000 0.000 0.336 548 Y C 0.337 176.252 175.900 0.025 0.000 1.035 548 Y CA -1.175 56.937 58.100 0.020 0.000 1.165 548 Y CB 1.230 39.697 38.460 0.010 0.000 1.181 548 Y HN 0.176 nan 8.280 nan 0.000 0.494 549 D N 3.825 123.990 120.400 -0.392 0.000 2.374 549 D HA 0.042 4.682 4.640 -0.000 0.000 0.240 549 D C 0.602 176.751 176.300 -0.251 0.000 1.229 549 D CA 0.444 54.293 54.000 -0.252 0.000 0.895 549 D CB 1.139 41.803 40.800 -0.227 0.000 1.046 549 D HN 0.747 nan 8.370 nan 0.000 0.498 550 S N 1.700 117.382 115.700 -0.031 0.000 2.440 550 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 550 S C 2.003 176.603 174.600 0.000 0.000 1.010 550 S CA 1.338 59.565 58.200 0.046 0.000 0.972 550 S CB 0.019 63.265 63.200 0.077 0.000 0.774 550 S HN 0.687 nan 8.310 nan 0.000 0.501 551 S N 0.454 116.132 115.700 -0.037 0.000 2.395 551 S HA 0.066 4.536 4.470 -0.000 0.000 0.225 551 S C 0.762 175.342 174.600 -0.034 0.000 1.027 551 S CA 0.043 58.227 58.200 -0.027 0.000 0.965 551 S CB -0.335 62.849 63.200 -0.028 0.000 0.812 551 S HN 0.168 nan 8.310 nan 0.000 0.482 552 V N 4.156 124.028 119.914 -0.069 0.000 2.686 552 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 552 V C -2.146 173.931 176.094 -0.029 0.000 1.055 552 V CA -1.815 60.451 62.300 -0.056 0.000 1.050 552 V CB 0.688 32.461 31.823 -0.084 0.000 0.984 552 V HN 0.323 nan 8.190 nan 0.000 0.482 553 P HA 0.112 nan 4.420 nan 0.000 0.269 553 P C -0.670 176.677 177.300 0.078 0.000 1.209 553 P CA -0.264 62.860 63.100 0.040 0.000 0.776 553 P CB 0.332 32.051 31.700 0.032 0.000 0.876 554 D N 0.227 120.702 120.400 0.124 0.000 2.399 554 D HA 0.246 4.886 4.640 -0.000 0.000 0.241 554 D C 0.272 176.662 176.300 0.150 0.000 1.133 554 D CA 0.578 54.691 54.000 0.188 0.000 0.890 554 D CB 0.481 41.383 40.800 0.170 0.000 1.201 554 D HN 0.213 nan 8.370 nan 0.000 0.432 555 S N 0.001 115.813 115.700 0.187 0.000 2.540 555 S HA 0.258 4.728 4.470 -0.000 0.000 0.275 555 S C 0.923 175.628 174.600 0.175 0.000 1.123 555 S CA -0.661 57.645 58.200 0.175 0.000 0.907 555 S CB 1.675 65.000 63.200 0.208 0.000 1.081 555 S HN 0.265 nan 8.310 nan 0.000 0.476 556 T N 2.778 117.418 114.554 0.143 0.000 2.699 556 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 556 T C 1.276 176.041 174.700 0.108 0.000 1.036 556 T CA 2.207 64.368 62.100 0.100 0.000 1.147 556 T CB -0.572 68.358 68.868 0.104 0.000 0.862 556 T HN 0.802 nan 8.240 nan 0.000 0.446 557 W N 2.031 123.334 121.300 0.004 0.000 2.342 557 W HA -0.157 4.503 4.660 -0.000 0.000 0.297 557 W C 2.547 179.058 176.519 -0.013 0.000 1.213 557 W CA 1.346 58.685 57.345 -0.009 0.000 1.251 557 W CB -0.144 29.316 29.460 0.001 0.000 1.136 557 W HN 0.075 nan 8.180 nan 0.000 0.526 558 R N 0.001 120.674 120.500 0.289 0.000 2.119 558 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 558 R C 2.122 178.409 176.300 -0.022 0.000 1.088 558 R CA 1.855 58.035 56.100 0.134 0.000 0.984 558 R CB -0.489 30.037 30.300 0.376 0.000 0.884 558 R HN 0.294 nan 8.270 nan 0.000 0.447 559 I N 0.331 120.889 120.570 -0.020 0.000 2.193 559 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 559 I C 2.327 178.265 176.117 -0.298 0.000 1.084 559 I CA 1.287 62.484 61.300 -0.172 0.000 1.365 559 I CB -0.178 37.698 38.000 -0.206 0.000 1.064 559 I HN 0.211 nan 8.210 nan 0.000 0.410 560 M N -0.057 119.356 119.600 -0.311 0.000 2.108 560 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 560 M C 2.271 178.278 176.300 -0.488 0.000 1.071 560 M CA 2.123 57.192 55.300 -0.386 0.000 1.093 560 M CB -0.895 31.490 32.600 -0.358 0.000 1.345 560 M HN 0.315 nan 8.290 nan 0.000 0.403 561 T N -0.522 113.681 114.554 -0.585 0.000 2.809 561 T HA -0.078 4.272 4.350 -0.000 0.000 0.260 561 T C 1.794 176.274 174.700 -0.366 0.000 1.039 561 T CA 1.777 63.517 62.100 -0.599 0.000 1.141 561 T CB -0.391 67.954 68.868 -0.872 0.000 0.869 561 T HN 0.391 nan 8.240 nan 0.000 0.437 562 T N 2.570 116.971 114.554 -0.255 0.000 2.788 562 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 562 T C 1.925 176.532 174.700 -0.156 0.000 1.044 562 T CA 0.804 62.836 62.100 -0.114 0.000 1.139 562 T CB -0.372 68.536 68.868 0.066 0.000 0.867 562 T HN 0.229 nan 8.240 nan 0.000 0.454 563 L N 0.798 121.867 121.223 -0.257 0.000 2.109 563 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 563 L C 2.496 179.257 176.870 -0.182 0.000 1.086 563 L CA 0.796 55.474 54.840 -0.270 0.000 0.760 563 L CB -0.528 41.259 42.059 -0.454 0.000 0.910 563 L HN 0.184 nan 8.230 nan 0.000 0.437 564 N N -0.290 118.256 118.700 -0.257 0.000 2.104 564 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 564 N C 1.794 177.236 175.510 -0.113 0.000 1.024 564 N CA 1.331 54.239 53.050 -0.237 0.000 0.853 564 N CB -0.151 38.014 38.487 -0.537 0.000 1.008 564 N HN 0.148 nan 8.380 nan 0.000 0.424 565 M N 0.128 119.657 119.600 -0.119 0.000 2.077 565 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 565 M C 2.080 178.374 176.300 -0.010 0.000 1.070 565 M CA 0.820 56.089 55.300 -0.051 0.000 1.125 565 M CB -1.243 31.328 32.600 -0.047 0.000 1.339 565 M HN 0.123 nan 8.290 nan 0.000 0.409 566 L N 0.557 121.775 121.223 -0.008 0.000 2.042 566 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 566 L C 2.256 179.156 176.870 0.051 0.000 1.076 566 L CA 2.199 57.056 54.840 0.028 0.000 0.749 566 L CB -1.329 40.749 42.059 0.032 0.000 0.893 566 L HN 0.340 nan 8.230 nan 0.000 0.432 567 G N -1.131 107.701 108.800 0.054 0.000 2.421 567 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 567 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 567 G C 1.553 176.505 174.900 0.086 0.000 1.171 567 G CA 0.587 45.753 45.100 0.110 0.000 0.775 567 G HN 0.596 nan 8.290 nan 0.000 0.543 568 G N 0.358 109.183 108.800 0.042 0.000 2.469 568 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 568 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 568 G C 1.940 176.854 174.900 0.024 0.000 1.136 568 G CA 0.837 45.944 45.100 0.011 0.000 0.759 568 G HN 0.435 nan 8.290 nan 0.000 0.562 569 R N -0.258 120.266 120.500 0.039 0.000 2.115 569 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 569 R C 2.765 179.099 176.300 0.058 0.000 1.100 569 R CA 0.952 57.080 56.100 0.046 0.000 0.980 569 R CB -0.146 30.183 30.300 0.048 0.000 0.875 569 R HN 0.415 nan 8.270 nan 0.000 0.445 570 Q N 0.137 119.979 119.800 0.071 0.000 2.119 570 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 570 Q C 2.237 178.292 176.000 0.092 0.000 0.972 570 Q CA 1.101 56.951 55.803 0.078 0.000 0.847 570 Q CB -0.055 28.741 28.738 0.097 0.000 0.903 570 Q HN 0.193 nan 8.270 nan 0.000 0.433 571 V N 1.403 121.378 119.914 0.102 0.000 2.358 571 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 571 V C 2.311 178.454 176.094 0.083 0.000 1.047 571 V CA 1.302 63.667 62.300 0.108 0.000 1.035 571 V CB -0.484 31.359 31.823 0.033 0.000 0.658 571 V HN 0.253 nan 8.190 nan 0.000 0.452 572 I N 0.575 121.179 120.570 0.057 0.000 2.208 572 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 572 I C 2.666 178.831 176.117 0.082 0.000 1.097 572 I CA 1.573 62.908 61.300 0.059 0.000 1.363 572 I CB -0.590 37.437 38.000 0.045 0.000 1.051 572 I HN 0.297 nan 8.210 nan 0.000 0.413 573 A N 0.674 123.543 122.820 0.082 0.000 1.940 573 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 573 A C 2.514 180.180 177.584 0.137 0.000 1.176 573 A CA 1.935 54.028 52.037 0.093 0.000 0.631 573 A CB -0.798 18.241 19.000 0.066 0.000 0.814 573 A HN 0.452 nan 8.150 nan 0.000 0.446 574 A N -0.664 122.237 122.820 0.136 0.000 1.969 574 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 574 A C 2.179 179.936 177.584 0.289 0.000 1.169 574 A CA 1.541 53.708 52.037 0.217 0.000 0.635 574 A CB -0.709 18.390 19.000 0.166 0.000 0.810 574 A HN 0.362 nan 8.150 nan 0.000 0.445 575 V N 0.318 120.338 119.914 0.177 0.000 2.261 575 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 575 V C 2.481 178.645 176.094 0.117 0.000 1.047 575 V CA 2.287 64.666 62.300 0.132 0.000 1.015 575 V CB -0.684 31.204 31.823 0.108 0.000 0.642 575 V HN 0.656 nan 8.190 nan 0.000 0.446 576 K N -1.270 119.207 120.400 0.129 0.000 2.211 576 K HA -0.269 4.051 4.320 -0.000 0.000 0.204 576 K C 1.982 178.662 176.600 0.133 0.000 1.047 576 K CA 2.052 58.407 56.287 0.114 0.000 0.935 576 K CB -0.216 32.350 32.500 0.110 0.000 0.728 576 K HN 0.653 nan 8.250 nan 0.000 0.452 577 W N 0.691 121.969 121.300 -0.036 0.000 2.452 577 W HA -0.024 4.636 4.660 -0.000 0.000 0.313 577 W C 1.960 178.395 176.519 -0.140 0.000 1.176 577 W CA 1.719 59.022 57.345 -0.069 0.000 1.350 577 W CB -0.651 28.770 29.460 -0.066 0.000 1.148 577 W HN 0.060 nan 8.180 nan 0.000 0.498 578 A N 1.089 123.696 122.820 -0.355 0.000 1.892 578 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 578 A C 1.918 179.103 177.584 -0.665 0.000 1.188 578 A CA 2.446 53.908 52.037 -0.958 0.000 0.631 578 A CB -0.945 17.491 19.000 -0.939 0.000 0.822 578 A HN 0.424 nan 8.150 nan 0.000 0.447 579 K N -0.670 119.615 120.400 -0.192 0.000 2.280 579 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 579 K C 1.823 178.411 176.600 -0.021 0.000 1.047 579 K CA 0.954 57.277 56.287 0.060 0.000 0.942 579 K CB -0.209 32.345 32.500 0.090 0.000 0.739 579 K HN 0.488 nan 8.250 nan 0.000 0.457 580 A N 0.642 123.377 122.820 -0.141 0.000 2.238 580 A HA 0.137 4.457 4.320 -0.000 0.000 0.210 580 A C 0.710 178.189 177.584 -0.175 0.000 1.179 580 A CA -0.150 51.818 52.037 -0.114 0.000 0.827 580 A CB -0.025 18.927 19.000 -0.080 0.000 0.856 580 A HN 0.103 nan 8.150 nan 0.000 0.488 581 I N 2.104 122.479 120.570 -0.325 0.000 2.494 581 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 581 I C -2.270 173.809 176.117 -0.064 0.000 1.106 581 I CA -1.745 59.364 61.300 -0.318 0.000 1.369 581 I CB 0.714 38.347 38.000 -0.611 0.000 1.410 581 I HN 0.031 nan 8.210 nan 0.000 0.523 582 P HA -0.062 nan 4.420 nan 0.000 0.258 582 P C 0.900 178.261 177.300 0.101 0.000 1.172 582 P CA 0.994 64.128 63.100 0.056 0.000 0.762 582 P CB 0.491 32.227 31.700 0.059 0.000 0.764 583 G N 2.847 111.688 108.800 0.069 0.000 2.317 583 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.227 583 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.227 583 G C 0.920 175.868 174.900 0.080 0.000 1.042 583 G CA 0.201 45.340 45.100 0.066 0.000 0.623 583 G HN 0.480 nan 8.290 nan 0.000 0.509 584 F N 2.163 122.093 119.950 -0.034 0.000 2.069 584 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 584 F C 2.785 178.571 175.800 -0.024 0.000 1.113 584 F CA 2.472 60.447 58.000 -0.042 0.000 1.214 584 F CB -0.227 38.702 39.000 -0.118 0.000 0.978 584 F HN 0.159 nan 8.300 nan 0.000 0.474 585 R N 0.173 120.710 120.500 0.063 0.000 2.200 585 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 585 R C 1.431 177.676 176.300 -0.092 0.000 1.127 585 R CA 1.568 57.654 56.100 -0.024 0.000 0.989 585 R CB -0.718 29.602 30.300 0.032 0.000 0.869 585 R HN 0.514 nan 8.270 nan 0.000 0.459 586 N N -0.143 118.512 118.700 -0.074 0.000 2.412 586 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 586 N C -0.030 175.431 175.510 -0.083 0.000 1.101 586 N CA -0.198 52.814 53.050 -0.064 0.000 0.881 586 N CB 0.261 38.730 38.487 -0.030 0.000 0.969 586 N HN 0.022 nan 8.380 nan 0.000 0.459 587 L N 0.823 121.959 121.223 -0.144 0.000 2.464 587 L HA 0.064 4.404 4.340 -0.000 0.000 0.264 587 L C 1.148 177.951 176.870 -0.110 0.000 1.199 587 L CA -0.456 54.310 54.840 -0.124 0.000 0.818 587 L CB 0.295 42.224 42.059 -0.217 0.000 1.102 587 L HN 0.328 nan 8.230 nan 0.000 0.473 588 H N 1.181 120.181 119.070 -0.117 0.000 3.016 588 H HA -0.085 4.471 4.556 -0.000 0.000 0.345 588 H C 0.642 175.893 175.328 -0.129 0.000 1.066 588 H CA 0.161 56.149 56.048 -0.099 0.000 1.390 588 H CB 1.124 30.843 29.762 -0.073 0.000 1.344 588 H HN 0.479 nan 8.280 nan 0.000 0.605 589 L N 3.941 125.081 121.223 -0.138 0.000 2.083 589 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 589 L C 1.709 178.622 176.870 0.071 0.000 1.083 589 L CA 1.742 56.549 54.840 -0.054 0.000 0.752 589 L CB -0.498 41.501 42.059 -0.101 0.000 0.899 589 L HN 0.641 nan 8.230 nan 0.000 0.433 590 D N -0.386 120.174 120.400 0.266 0.000 2.144 590 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 590 D C 1.717 178.024 176.300 0.010 0.000 0.978 590 D CA 1.273 55.330 54.000 0.096 0.000 0.833 590 D CB -0.238 40.580 40.800 0.030 0.000 0.961 590 D HN 0.397 nan 8.370 nan 0.000 0.470 591 D N 1.134 121.543 120.400 0.014 0.000 2.092 591 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 591 D C 2.164 178.425 176.300 -0.066 0.000 0.994 591 D CA 0.927 54.899 54.000 -0.047 0.000 0.828 591 D CB -0.394 40.380 40.800 -0.044 0.000 0.963 591 D HN 0.331 nan 8.370 nan 0.000 0.450 592 Q N -0.324 119.379 119.800 -0.163 0.000 2.112 592 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 592 Q C 2.313 178.391 176.000 0.129 0.000 0.987 592 Q CA 1.182 56.860 55.803 -0.208 0.000 0.858 592 Q CB -0.160 28.386 28.738 -0.320 0.000 0.905 592 Q HN 0.344 nan 8.270 nan 0.000 0.420 593 M N -0.382 119.249 119.600 0.053 0.000 2.099 593 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 593 M C 2.183 178.485 176.300 0.004 0.000 1.067 593 M CA 1.344 56.675 55.300 0.053 0.000 1.124 593 M CB -0.037 32.570 32.600 0.013 0.000 1.353 593 M HN 0.141 nan 8.290 nan 0.000 0.410 594 T N 1.101 115.612 114.554 -0.072 0.000 2.778 594 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 594 T C 1.649 176.217 174.700 -0.221 0.000 1.050 594 T CA 1.161 63.109 62.100 -0.253 0.000 1.137 594 T CB -0.280 68.436 68.868 -0.253 0.000 0.860 594 T HN 0.310 nan 8.240 nan 0.000 0.468 595 L N -0.191 121.070 121.223 0.063 0.000 2.131 595 L HA 0.116 4.456 4.340 -0.000 0.000 0.206 595 L C 2.326 179.356 176.870 0.267 0.000 1.087 595 L CA 0.699 55.680 54.840 0.235 0.000 0.767 595 L CB -0.374 41.912 42.059 0.378 0.000 0.917 595 L HN 0.225 nan 8.230 nan 0.000 0.441 596 L N -0.732 120.649 121.223 0.264 0.000 2.093 596 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 596 L C 2.639 179.694 176.870 0.308 0.000 1.085 596 L CA 1.178 56.179 54.840 0.269 0.000 0.755 596 L CB -0.379 41.818 42.059 0.230 0.000 0.904 596 L HN 0.302 nan 8.230 nan 0.000 0.435 597 Q N -1.173 118.740 119.800 0.188 0.000 2.084 597 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 597 Q C 2.121 178.371 176.000 0.416 0.000 0.978 597 Q CA 1.630 57.554 55.803 0.202 0.000 0.844 597 Q CB -0.084 28.634 28.738 -0.034 0.000 0.898 597 Q HN 0.428 nan 8.270 nan 0.000 0.426 598 Y N -0.362 120.121 120.300 0.306 0.000 2.314 598 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 598 Y C 2.481 178.555 175.900 0.290 0.000 1.129 598 Y CA 1.167 59.435 58.100 0.281 0.000 1.201 598 Y CB -0.165 38.385 38.460 0.150 0.000 0.999 598 Y HN 0.156 nan 8.280 nan 0.000 0.541 599 S N -0.803 115.148 115.700 0.418 0.000 2.540 599 S HA -0.036 4.434 4.470 -0.000 0.000 0.222 599 S C 1.731 176.518 174.600 0.310 0.000 1.008 599 S CA -0.231 58.147 58.200 0.295 0.000 0.939 599 S CB -1.009 62.265 63.200 0.123 0.000 0.865 599 S HN 0.589 nan 8.310 nan 0.000 0.499 600 W N 1.714 123.162 121.300 0.246 0.000 2.304 600 W HA -0.220 4.440 4.660 -0.000 0.000 0.315 600 W C 1.563 178.178 176.519 0.160 0.000 1.233 600 W CA 1.450 58.898 57.345 0.172 0.000 1.261 600 W CB -1.152 28.385 29.460 0.129 0.000 1.150 600 W HN 0.453 nan 8.180 nan 0.000 0.494 601 M N 0.469 119.553 119.600 -0.861 0.000 2.394 601 M HA -0.009 4.470 4.480 -0.000 0.000 0.264 601 M C 1.918 178.023 176.300 -0.326 0.000 1.073 601 M CA 1.305 56.096 55.300 -0.848 0.000 1.111 601 M CB -1.093 30.703 32.600 -1.339 0.000 1.401 601 M HN -0.007 nan 8.290 nan 0.000 0.448 602 Y N -0.121 120.042 120.300 -0.228 0.000 2.145 602 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 602 Y C 1.999 177.884 175.900 -0.025 0.000 1.145 602 Y CA 2.002 60.043 58.100 -0.099 0.000 1.148 602 Y CB -0.660 37.755 38.460 -0.075 0.000 0.981 602 Y HN 0.177 nan 8.280 nan 0.000 0.507 603 L N -1.291 120.029 121.223 0.162 0.000 2.093 603 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 603 L C 2.348 179.263 176.870 0.076 0.000 1.085 603 L CA 0.875 55.765 54.840 0.083 0.000 0.755 603 L CB -0.519 41.558 42.059 0.031 0.000 0.904 603 L HN 0.278 nan 8.230 nan 0.000 0.435 604 M N -0.186 119.458 119.600 0.073 0.000 2.099 604 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 604 M C 2.631 178.956 176.300 0.041 0.000 1.067 604 M CA 1.966 57.309 55.300 0.072 0.000 1.124 604 M CB -1.032 31.632 32.600 0.107 0.000 1.353 604 M HN 0.307 nan 8.290 nan 0.000 0.410 605 A N -0.457 122.376 122.820 0.021 0.000 1.930 605 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 605 A C 2.040 179.682 177.584 0.096 0.000 1.175 605 A CA 1.283 53.328 52.037 0.014 0.000 0.627 605 A CB -0.908 18.076 19.000 -0.027 0.000 0.815 605 A HN 0.407 nan 8.150 nan 0.000 0.443 606 F N 0.542 120.499 119.950 0.013 0.000 2.206 606 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 606 F C 2.511 178.419 175.800 0.181 0.000 1.090 606 F CA 0.735 58.788 58.000 0.089 0.000 1.323 606 F CB -0.320 38.727 39.000 0.079 0.000 1.028 606 F HN 0.236 nan 8.300 nan 0.000 0.492 607 A N -0.092 122.845 122.820 0.196 0.000 1.930 607 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 607 A C 2.064 179.666 177.584 0.030 0.000 1.175 607 A CA 1.539 53.671 52.037 0.157 0.000 0.627 607 A CB -1.097 17.950 19.000 0.078 0.000 0.815 607 A HN 0.442 nan 8.150 nan 0.000 0.443 608 L N 0.198 121.386 121.223 -0.058 0.000 2.005 608 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 608 L C 2.395 179.147 176.870 -0.196 0.000 1.072 608 L CA 2.434 57.157 54.840 -0.195 0.000 0.744 608 L CB -1.256 40.596 42.059 -0.344 0.000 0.895 608 L HN 0.289 nan 8.230 nan 0.000 0.433 609 G N -0.554 108.150 108.800 -0.161 0.000 2.529 609 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 609 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 609 G C 1.501 176.304 174.900 -0.162 0.000 1.177 609 G CA 0.993 45.990 45.100 -0.172 0.000 0.773 609 G HN 0.658 nan 8.290 nan 0.000 0.573 610 W N 1.375 122.447 121.300 -0.380 0.000 2.332 610 W HA -0.106 4.554 4.660 -0.000 0.000 0.321 610 W C 2.722 179.061 176.519 -0.300 0.000 1.219 610 W CA 1.590 58.676 57.345 -0.432 0.000 1.277 610 W CB -0.190 28.706 29.460 -0.940 0.000 1.161 610 W HN 0.114 nan 8.180 nan 0.000 0.476 611 R N 0.297 120.665 120.500 -0.220 0.000 2.103 611 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 611 R C 2.299 178.400 176.300 -0.331 0.000 1.142 611 R CA 2.008 57.944 56.100 -0.274 0.000 0.960 611 R CB -1.114 29.088 30.300 -0.162 0.000 0.858 611 R HN 0.172 nan 8.270 nan 0.000 0.439 612 S N 0.209 115.744 115.700 -0.275 0.000 2.368 612 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 612 S C 1.623 176.084 174.600 -0.232 0.000 1.029 612 S CA 1.083 59.141 58.200 -0.236 0.000 0.988 612 S CB -0.399 62.674 63.200 -0.211 0.000 0.838 612 S HN 0.402 nan 8.310 nan 0.000 0.462 613 Y N 3.031 123.090 120.300 -0.402 0.000 2.114 613 Y HA -0.056 4.493 4.550 -0.000 0.000 0.284 613 Y C 2.000 177.613 175.900 -0.479 0.000 1.143 613 Y CA 1.415 59.264 58.100 -0.418 0.000 1.135 613 Y CB -0.519 37.650 38.460 -0.485 0.000 0.980 613 Y HN 0.029 nan 8.280 nan 0.000 0.499 614 R N 0.679 120.578 120.500 -1.003 0.000 2.377 614 R HA -0.080 4.259 4.340 -0.000 0.000 0.207 614 R C 0.395 176.356 176.300 -0.565 0.000 1.075 614 R CA 0.431 55.933 56.100 -0.996 0.000 1.035 614 R CB -0.296 29.433 30.300 -0.951 0.000 0.857 614 R HN 0.457 nan 8.270 nan 0.000 0.475 620 L N 0.688 121.862 121.223 -0.081 0.000 2.322 620 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 620 L C 0.037 176.853 176.870 -0.090 0.000 1.012 620 L CA -1.061 53.742 54.840 -0.062 0.000 0.815 620 L CB 1.712 43.743 42.059 -0.046 0.000 1.295 620 L HN -0.073 nan 8.230 nan 0.000 0.438 621 L N 1.748 122.930 121.223 -0.069 0.000 2.342 621 L HA 0.158 4.498 4.340 -0.000 0.000 0.285 621 L C -0.562 176.235 176.870 -0.121 0.000 1.095 621 L CA -0.282 54.471 54.840 -0.145 0.000 0.843 621 L CB 0.508 42.511 42.059 -0.092 0.000 1.201 621 L HN 0.723 nan 8.230 nan 0.000 0.445 622 C N 3.884 123.066 119.300 -0.198 0.000 2.379 622 C HA 0.126 4.586 4.460 -0.000 0.000 0.476 622 C C 1.675 176.585 174.990 -0.134 0.000 1.068 622 C CA -0.755 58.187 59.018 -0.127 0.000 1.406 622 C CB -1.736 25.918 27.740 -0.144 0.000 1.496 622 C HN 0.738 nan 8.230 nan 0.000 0.551 623 F N 1.787 121.680 119.950 -0.095 0.000 2.192 623 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 623 F C 1.616 177.357 175.800 -0.098 0.000 1.079 623 F CA 1.785 59.733 58.000 -0.088 0.000 1.303 623 F CB 0.056 39.000 39.000 -0.094 0.000 1.024 623 F HN 0.594 nan 8.300 nan 0.000 0.494 624 A N -2.046 120.809 122.820 0.058 0.000 2.608 624 A HA 0.478 4.798 4.320 -0.000 0.000 0.292 624 A C -2.147 175.385 177.584 -0.086 0.000 1.066 624 A CA -1.024 50.975 52.037 -0.062 0.000 0.676 624 A CB 0.320 19.300 19.000 -0.033 0.000 1.277 624 A HN -0.182 nan 8.150 nan 0.000 0.413 625 P HA -0.107 nan 4.420 nan 0.000 0.219 625 P C 0.418 177.742 177.300 0.040 0.000 1.146 625 P CA 1.864 64.907 63.100 -0.095 0.000 0.808 625 P CB 0.133 31.735 31.700 -0.164 0.000 0.779 626 D N -1.796 118.666 120.400 0.102 0.000 2.388 626 D HA 0.090 4.729 4.640 -0.000 0.000 0.221 626 D C 0.022 176.390 176.300 0.112 0.000 1.133 626 D CA -0.119 53.980 54.000 0.165 0.000 0.831 626 D CB -0.167 40.798 40.800 0.276 0.000 0.962 626 D HN 0.056 nan 8.370 nan 0.000 0.502 627 L N 1.238 122.482 121.223 0.036 0.000 2.457 627 L HA 0.412 4.752 4.340 -0.000 0.000 0.259 627 L C -1.554 175.311 176.870 -0.008 0.000 1.377 627 L CA -0.594 54.213 54.840 -0.054 0.000 0.887 627 L CB 0.737 42.729 42.059 -0.111 0.000 1.085 627 L HN -0.053 nan 8.230 nan 0.000 0.509 628 I N 3.866 124.430 120.570 -0.010 0.000 2.321 628 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 628 I C 0.151 176.276 176.117 0.015 0.000 0.998 628 I CA -0.638 60.673 61.300 0.017 0.000 1.227 628 I CB 1.535 39.532 38.000 -0.004 0.000 1.368 628 I HN 0.217 nan 8.210 nan 0.000 0.466 629 I N 6.463 127.076 120.570 0.072 0.000 2.372 629 I HA 0.037 4.207 4.170 -0.000 0.000 0.298 629 I C 0.305 176.443 176.117 0.035 0.000 1.137 629 I CA 0.030 61.363 61.300 0.054 0.000 1.314 629 I CB -1.142 36.934 38.000 0.126 0.000 1.444 629 I HN 0.674 nan 8.210 nan 0.000 0.541 630 N N 4.601 123.312 118.700 0.018 0.000 2.418 630 N HA 0.123 4.862 4.740 -0.000 0.000 0.283 630 N C 0.864 176.389 175.510 0.025 0.000 1.267 630 N CA -0.712 52.347 53.050 0.015 0.000 0.975 630 N CB 0.725 39.218 38.487 0.009 0.000 1.167 630 N HN 0.396 nan 8.380 nan 0.000 0.581 631 E N -0.654 119.557 120.200 0.019 0.000 2.049 631 E HA -0.353 3.997 4.350 -0.000 0.000 0.198 631 E C 1.607 178.222 176.600 0.026 0.000 1.007 631 E CA 1.435 57.848 56.400 0.022 0.000 0.809 631 E CB -0.078 29.628 29.700 0.009 0.000 0.749 631 E HN 0.671 nan 8.360 nan 0.000 0.450 632 Q N 0.168 119.981 119.800 0.022 0.000 2.014 632 Q HA -0.242 4.097 4.340 -0.000 0.000 0.207 632 Q C 2.289 178.309 176.000 0.034 0.000 0.993 632 Q CA 1.889 57.708 55.803 0.026 0.000 0.850 632 Q CB -0.031 28.724 28.738 0.027 0.000 0.916 632 Q HN 0.170 nan 8.270 nan 0.000 0.417 633 R N -0.509 120.010 120.500 0.032 0.000 2.096 633 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 633 R C 2.248 178.577 176.300 0.047 0.000 1.127 633 R CA 1.505 57.622 56.100 0.029 0.000 0.968 633 R CB -0.266 30.035 30.300 0.001 0.000 0.861 633 R HN 0.284 nan 8.270 nan 0.000 0.440 634 M N 0.584 120.221 119.600 0.063 0.000 2.195 634 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 634 M C 1.981 178.351 176.300 0.116 0.000 1.066 634 M CA 1.991 57.356 55.300 0.109 0.000 1.089 634 M CB -0.260 32.415 32.600 0.125 0.000 1.377 634 M HN 0.190 nan 8.290 nan 0.000 0.411 635 T N -2.332 112.264 114.554 0.069 0.000 3.129 635 T HA 0.195 4.545 4.350 -0.000 0.000 0.251 635 T C 0.715 175.448 174.700 0.054 0.000 1.117 635 T CA -0.306 61.824 62.100 0.049 0.000 1.034 635 T CB -0.700 68.178 68.868 0.018 0.000 0.968 635 T HN 0.289 nan 8.240 nan 0.000 0.526 636 L N 2.719 123.980 121.223 0.063 0.000 2.506 636 L HA 0.222 4.562 4.340 -0.000 0.000 0.281 636 L C -1.730 175.188 176.870 0.080 0.000 1.228 636 L CA -1.808 53.072 54.840 0.066 0.000 0.850 636 L CB 0.016 42.114 42.059 0.064 0.000 1.110 636 L HN 0.108 nan 8.230 nan 0.000 0.496 637 P HA -0.057 nan 4.420 nan 0.000 0.262 637 P C 0.630 178.002 177.300 0.119 0.000 1.182 637 P CA 0.672 63.825 63.100 0.089 0.000 0.761 637 P CB 0.485 32.235 31.700 0.084 0.000 0.795 638 G N 2.692 111.573 108.800 0.135 0.000 2.203 638 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 638 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 638 G C 0.538 175.589 174.900 0.250 0.000 1.012 638 G CA 0.637 45.856 45.100 0.199 0.000 0.749 638 G HN 0.513 nan 8.290 nan 0.000 0.512 639 M N -1.675 118.037 119.600 0.187 0.000 2.657 639 M HA 0.389 4.868 4.480 -0.000 0.000 0.262 639 M C 1.900 178.304 176.300 0.174 0.000 1.213 639 M CA 1.244 56.643 55.300 0.164 0.000 1.182 639 M CB -0.087 32.578 32.600 0.110 0.000 1.303 639 M HN 0.295 nan 8.290 nan 0.000 0.501 640 Y N 0.144 120.480 120.300 0.060 0.000 2.373 640 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 640 Y C 1.700 177.596 175.900 -0.008 0.000 1.129 640 Y CA 1.545 59.657 58.100 0.021 0.000 1.226 640 Y CB -0.106 38.351 38.460 -0.004 0.000 1.000 640 Y HN 0.236 nan 8.280 nan 0.000 0.549 641 D N -0.167 120.279 120.400 0.077 0.000 2.378 641 D HA -0.131 4.509 4.640 -0.000 0.000 0.222 641 D C 1.595 177.871 176.300 -0.039 0.000 0.980 641 D CA 0.783 54.748 54.000 -0.059 0.000 0.907 641 D CB 0.253 40.967 40.800 -0.143 0.000 0.899 641 D HN 0.499 nan 8.370 nan 0.000 0.527 642 Q N -1.253 118.608 119.800 0.102 0.000 2.548 642 Q HA 0.090 4.430 4.340 -0.000 0.000 0.230 642 Q C 2.059 178.070 176.000 0.018 0.000 0.899 642 Q CA 0.630 56.571 55.803 0.229 0.000 0.936 642 Q CB -0.365 28.566 28.738 0.322 0.000 1.114 642 Q HN 0.134 nan 8.270 nan 0.000 0.606 643 C N 2.240 121.499 119.300 -0.069 0.000 2.419 643 C HA -0.077 4.383 4.460 -0.000 0.000 0.281 643 C C 2.226 177.057 174.990 -0.265 0.000 1.336 643 C CA 1.294 60.260 59.018 -0.086 0.000 1.770 643 C CB -0.914 26.805 27.740 -0.034 0.000 1.929 643 C HN 0.649 nan 8.230 nan 0.000 0.509 644 K N 0.237 120.270 120.400 -0.613 0.000 2.280 644 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 644 K C 1.572 177.960 176.600 -0.353 0.000 1.047 644 K CA 1.526 57.404 56.287 -0.682 0.000 0.942 644 K CB -0.460 31.388 32.500 -1.087 0.000 0.739 644 K HN 0.553 nan 8.250 nan 0.000 0.457 645 H N 0.467 119.465 119.070 -0.120 0.000 2.372 645 H HA 0.095 4.651 4.556 -0.000 0.000 0.301 645 H C 2.103 177.442 175.328 0.018 0.000 1.065 645 H CA 1.243 57.269 56.048 -0.037 0.000 1.364 645 H CB -0.038 29.690 29.762 -0.056 0.000 1.406 645 H HN 0.181 nan 8.280 nan 0.000 0.521 646 M N 0.595 120.241 119.600 0.078 0.000 2.117 646 M HA -0.101 4.378 4.480 -0.000 0.000 0.262 646 M C 2.602 178.892 176.300 -0.017 0.000 1.065 646 M CA 1.005 56.310 55.300 0.008 0.000 1.114 646 M CB -1.114 31.452 32.600 -0.057 0.000 1.361 646 M HN 0.183 nan 8.290 nan 0.000 0.408 647 L N -1.561 119.640 121.223 -0.038 0.000 2.083 647 L HA -0.246 4.093 4.340 -0.000 0.000 0.209 647 L C 2.594 179.463 176.870 -0.002 0.000 1.083 647 L CA 1.311 56.124 54.840 -0.045 0.000 0.752 647 L CB -1.019 41.005 42.059 -0.057 0.000 0.899 647 L HN 0.223 nan 8.230 nan 0.000 0.433 648 Y N 0.540 120.810 120.300 -0.051 0.000 2.165 648 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 648 Y C 2.347 178.242 175.900 -0.009 0.000 1.155 648 Y CA 1.785 59.876 58.100 -0.015 0.000 1.164 648 Y CB -0.268 38.203 38.460 0.018 0.000 0.978 648 Y HN -0.131 nan 8.280 nan 0.000 0.513 649 V N -0.461 119.431 119.914 -0.036 0.000 2.295 649 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 649 V C 2.648 178.622 176.094 -0.201 0.000 1.049 649 V CA 2.065 64.296 62.300 -0.115 0.000 1.024 649 V CB -1.321 30.527 31.823 0.042 0.000 0.648 649 V HN 0.540 nan 8.190 nan 0.000 0.447 650 S N -0.415 115.190 115.700 -0.158 0.000 2.370 650 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 650 S C 2.312 176.799 174.600 -0.187 0.000 1.033 650 S CA 2.192 60.293 58.200 -0.164 0.000 1.011 650 S CB -0.421 62.699 63.200 -0.134 0.000 0.852 650 S HN 0.617 nan 8.310 nan 0.000 0.457 651 S N 0.256 115.842 115.700 -0.190 0.000 2.383 651 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 651 S C 1.896 176.386 174.600 -0.183 0.000 1.026 651 S CA 1.044 59.151 58.200 -0.156 0.000 0.981 651 S CB -0.524 62.605 63.200 -0.117 0.000 0.818 651 S HN 0.533 nan 8.310 nan 0.000 0.472 652 E N 1.278 121.269 120.200 -0.349 0.000 2.047 652 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 652 E C 2.179 178.622 176.600 -0.262 0.000 0.987 652 E CA 0.839 57.034 56.400 -0.342 0.000 0.799 652 E CB -0.567 28.813 29.700 -0.534 0.000 0.752 652 E HN 0.519 nan 8.360 nan 0.000 0.449 653 L N 0.920 121.963 121.223 -0.299 0.000 2.043 653 L HA -0.239 4.100 4.340 -0.000 0.000 0.212 653 L C 2.816 179.259 176.870 -0.712 0.000 1.075 653 L CA 1.612 56.213 54.840 -0.399 0.000 0.752 653 L CB -0.696 41.115 42.059 -0.413 0.000 0.891 653 L HN 0.297 nan 8.230 nan 0.000 0.432 654 H N 0.683 119.265 119.070 -0.813 0.000 2.395 654 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 654 H C 2.361 177.497 175.328 -0.320 0.000 1.070 654 H CA 1.699 57.317 56.048 -0.718 0.000 1.356 654 H CB 0.078 29.655 29.762 -0.308 0.000 1.401 654 H HN 0.245 nan 8.280 nan 0.000 0.524 655 R N 0.536 120.881 120.500 -0.258 0.000 2.092 655 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 655 R C 2.164 178.333 176.300 -0.219 0.000 1.119 655 R CA 1.178 57.150 56.100 -0.213 0.000 0.970 655 R CB -0.078 30.182 30.300 -0.067 0.000 0.864 655 R HN 0.340 nan 8.270 nan 0.000 0.440 656 L N 1.146 122.251 121.223 -0.197 0.000 2.591 656 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 656 L C 0.231 177.026 176.870 -0.125 0.000 1.133 656 L CA 0.012 54.778 54.840 -0.124 0.000 0.880 656 L CB 0.035 42.048 42.059 -0.077 0.000 1.033 656 L HN 0.236 nan 8.230 nan 0.000 0.450 657 Q N 0.565 120.229 119.800 -0.226 0.000 2.423 657 Q HA -0.178 4.162 4.340 -0.000 0.000 0.332 657 Q C -0.259 175.755 176.000 0.022 0.000 1.355 657 Q CA 0.413 56.143 55.803 -0.121 0.000 0.947 657 Q CB -1.800 26.901 28.738 -0.061 0.000 1.189 657 Q HN 0.206 nan 8.270 nan 0.000 0.418 658 V N 1.554 121.476 119.914 0.013 0.000 2.599 658 V HA 0.052 4.171 4.120 -0.000 0.000 0.300 658 V C 1.340 177.689 176.094 0.425 0.000 1.034 658 V CA 0.827 63.242 62.300 0.191 0.000 1.115 658 V CB 1.280 33.231 31.823 0.213 0.000 0.934 658 V HN 0.610 nan 8.190 nan 0.000 0.485 659 S N 4.706 120.607 115.700 0.335 0.000 2.661 659 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 659 S C 0.787 175.637 174.600 0.417 0.000 1.225 659 S CA -0.154 58.287 58.200 0.402 0.000 0.986 659 S CB 0.505 63.849 63.200 0.240 0.000 1.008 659 S HN 0.595 nan 8.310 nan 0.000 0.565 660 Y N 1.039 121.479 120.300 0.234 0.000 2.109 660 Y HA -0.015 4.535 4.550 -0.000 0.000 0.285 660 Y C 2.423 178.306 175.900 -0.029 0.000 1.131 660 Y CA 2.089 60.195 58.100 0.011 0.000 1.121 660 Y CB -0.939 37.605 38.460 0.141 0.000 0.987 660 Y HN 0.873 nan 8.280 nan 0.000 0.495 661 E N -0.136 120.060 120.200 -0.007 0.000 2.118 661 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 661 E C 2.053 178.597 176.600 -0.094 0.000 0.992 661 E CA 1.556 57.887 56.400 -0.114 0.000 0.804 661 E CB -0.165 29.527 29.700 -0.014 0.000 0.741 661 E HN 0.619 nan 8.360 nan 0.000 0.458 662 E N 0.060 120.256 120.200 -0.007 0.000 2.077 662 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 662 E C 1.895 178.488 176.600 -0.012 0.000 0.989 662 E CA 1.202 57.608 56.400 0.010 0.000 0.800 662 E CB -0.230 29.513 29.700 0.071 0.000 0.746 662 E HN 0.316 nan 8.360 nan 0.000 0.452 663 Y N 1.556 121.734 120.300 -0.204 0.000 2.128 663 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 663 Y C 1.856 177.614 175.900 -0.237 0.000 1.154 663 Y CA 1.538 59.461 58.100 -0.294 0.000 1.149 663 Y CB -0.397 37.440 38.460 -1.039 0.000 0.976 663 Y HN -0.053 nan 8.280 nan 0.000 0.505 664 L N -0.775 120.069 121.223 -0.631 0.000 2.013 664 L HA -0.334 4.005 4.340 -0.000 0.000 0.212 664 L C 2.666 179.326 176.870 -0.351 0.000 1.073 664 L CA 1.713 56.189 54.840 -0.607 0.000 0.753 664 L CB -1.093 40.680 42.059 -0.476 0.000 0.890 664 L HN 0.374 nan 8.230 nan 0.000 0.432 665 C N -0.649 118.524 119.300 -0.212 0.000 2.440 665 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 665 C C 2.883 177.788 174.990 -0.142 0.000 1.295 665 C CA 0.625 59.579 59.018 -0.107 0.000 1.738 665 C CB -0.667 27.062 27.740 -0.018 0.000 1.987 665 C HN 0.491 nan 8.230 nan 0.000 0.492 666 M N 0.668 120.172 119.600 -0.161 0.000 2.159 666 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 666 M C 2.290 178.373 176.300 -0.361 0.000 1.063 666 M CA 1.644 56.816 55.300 -0.214 0.000 1.110 666 M CB -0.493 32.044 32.600 -0.105 0.000 1.374 666 M HN 0.357 nan 8.290 nan 0.000 0.411 667 K N 0.075 120.271 120.400 -0.339 0.000 2.026 667 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 667 K C 1.793 178.328 176.600 -0.109 0.000 1.048 667 K CA 1.846 57.954 56.287 -0.297 0.000 0.929 667 K CB -0.105 32.167 32.500 -0.380 0.000 0.713 667 K HN 0.187 nan 8.250 nan 0.000 0.439 668 T N 1.844 116.350 114.554 -0.079 0.000 2.665 668 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 668 T C 1.714 176.288 174.700 -0.210 0.000 1.035 668 T CA 1.621 63.617 62.100 -0.173 0.000 1.151 668 T CB -0.226 68.303 68.868 -0.565 0.000 0.862 668 T HN 0.172 nan 8.240 nan 0.000 0.438 669 L N 0.311 121.424 121.223 -0.183 0.000 2.127 669 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 669 L C 2.446 179.251 176.870 -0.108 0.000 1.089 669 L CA 1.017 55.798 54.840 -0.098 0.000 0.757 669 L CB -0.592 41.459 42.059 -0.013 0.000 0.899 669 L HN 0.285 nan 8.230 nan 0.000 0.434 670 L N -0.884 120.233 121.223 -0.176 0.000 2.083 670 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 670 L C 2.535 179.329 176.870 -0.128 0.000 1.083 670 L CA 0.640 55.362 54.840 -0.197 0.000 0.752 670 L CB -0.475 41.441 42.059 -0.238 0.000 0.899 670 L HN 0.259 nan 8.230 nan 0.000 0.433 671 L N 0.141 121.358 121.223 -0.010 0.000 2.129 671 L HA -0.184 4.155 4.340 -0.000 0.000 0.212 671 L C 1.635 178.561 176.870 0.092 0.000 1.087 671 L CA 1.842 56.718 54.840 0.060 0.000 0.757 671 L CB -0.264 41.812 42.059 0.028 0.000 0.896 671 L HN 0.191 nan 8.230 nan 0.000 0.434 672 L N -0.912 120.346 121.223 0.059 0.000 2.928 672 L HA 0.228 4.568 4.340 -0.000 0.000 0.246 672 L C 1.603 178.584 176.870 0.185 0.000 1.239 672 L CA 0.470 55.436 54.840 0.211 0.000 1.035 672 L CB -0.450 41.602 42.059 -0.012 0.000 1.360 672 L HN 0.251 nan 8.230 nan 0.000 0.529 673 S N -2.899 112.801 115.700 0.001 0.000 2.524 673 S HA 0.138 4.607 4.470 -0.000 0.000 0.216 673 S C 0.741 175.335 174.600 -0.010 0.000 0.987 673 S CA -0.309 57.851 58.200 -0.067 0.000 0.909 673 S CB 0.380 63.399 63.200 -0.301 0.000 0.781 673 S HN 0.214 nan 8.310 nan 0.000 0.521 674 S N 0.435 116.113 115.700 -0.037 0.000 2.546 674 S HA 0.669 5.138 4.470 -0.000 0.000 0.272 674 S C -0.994 173.531 174.600 -0.125 0.000 1.140 674 S CA -0.443 57.666 58.200 -0.152 0.000 0.920 674 S CB 1.744 64.778 63.200 -0.277 0.000 1.083 674 S HN 0.797 nan 8.310 nan 0.000 0.476 675 V N 1.653 121.428 119.914 -0.231 0.000 3.078 675 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 675 V C -3.094 172.927 176.094 -0.121 0.000 1.138 675 V CA -2.883 59.323 62.300 -0.158 0.000 1.007 675 V CB 1.448 33.048 31.823 -0.372 0.000 1.045 675 V HN 0.599 nan 8.190 nan 0.000 0.432 676 P HA 0.230 nan 4.420 nan 0.000 0.268 676 P C 0.497 177.762 177.300 -0.059 0.000 1.205 676 P CA -0.157 62.974 63.100 0.051 0.000 0.771 676 P CB 0.557 32.304 31.700 0.077 0.000 0.858 677 K N 2.723 123.082 120.400 -0.068 0.000 2.034 677 K HA -0.223 4.096 4.320 -0.000 0.000 0.214 677 K C 1.857 178.420 176.600 -0.062 0.000 1.051 677 K CA 2.552 58.793 56.287 -0.077 0.000 0.931 677 K CB -1.400 31.060 32.500 -0.067 0.000 0.715 677 K HN 0.673 nan 8.250 nan 0.000 0.446 678 D N 0.302 120.674 120.400 -0.047 0.000 2.310 678 D HA 0.129 4.768 4.640 -0.000 0.000 0.212 678 D C 0.934 177.200 176.300 -0.056 0.000 0.965 678 D CA 1.212 55.185 54.000 -0.045 0.000 0.879 678 D CB -0.146 40.632 40.800 -0.037 0.000 0.921 678 D HN 0.447 nan 8.370 nan 0.000 0.510 679 G N -1.829 106.929 108.800 -0.070 0.000 2.555 679 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 679 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 679 G C -0.528 174.309 174.900 -0.104 0.000 1.275 679 G CA -0.374 44.670 45.100 -0.093 0.000 0.871 679 G HN 0.672 nan 8.290 nan 0.000 0.603 680 L N 0.161 121.299 121.223 -0.141 0.000 2.431 680 L HA 0.471 4.810 4.340 -0.000 0.000 0.260 680 L C 1.941 178.745 176.870 -0.110 0.000 1.098 680 L CA -0.908 53.847 54.840 -0.142 0.000 0.800 680 L CB 1.087 43.025 42.059 -0.202 0.000 1.210 680 L HN 0.798 nan 8.230 nan 0.000 0.465 681 K N -0.105 120.220 120.400 -0.125 0.000 2.031 681 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 681 K C 0.768 177.334 176.600 -0.057 0.000 1.049 681 K CA 1.011 57.216 56.287 -0.136 0.000 0.939 681 K CB 0.012 32.329 32.500 -0.305 0.000 0.717 681 K HN 0.413 nan 8.250 nan 0.000 0.438 682 S N 1.946 117.638 115.700 -0.014 0.000 2.945 682 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 682 S C 0.784 175.417 174.600 0.055 0.000 1.353 682 S CA -0.236 57.984 58.200 0.033 0.000 1.236 682 S CB 0.588 63.822 63.200 0.058 0.000 1.069 682 S HN 0.172 nan 8.310 nan 0.000 0.509 683 Q N 2.220 122.031 119.800 0.018 0.000 2.181 683 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 683 Q C 1.783 177.850 176.000 0.112 0.000 0.980 683 Q CA 1.708 57.531 55.803 0.032 0.000 0.862 683 Q CB -0.076 28.652 28.738 -0.016 0.000 0.905 683 Q HN 0.684 nan 8.270 nan 0.000 0.429 684 E N -1.004 119.240 120.200 0.074 0.000 2.028 684 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 684 E C 1.779 178.426 176.600 0.079 0.000 0.984 684 E CA 1.001 57.441 56.400 0.067 0.000 0.800 684 E CB -0.143 29.578 29.700 0.035 0.000 0.758 684 E HN 0.356 nan 8.360 nan 0.000 0.448 685 L N 0.490 121.759 121.223 0.077 0.000 2.083 685 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 685 L C 2.024 178.948 176.870 0.089 0.000 1.083 685 L CA 1.444 56.321 54.840 0.061 0.000 0.752 685 L CB -0.546 41.540 42.059 0.045 0.000 0.899 685 L HN 0.178 nan 8.230 nan 0.000 0.433 686 F N 0.588 120.539 119.950 0.001 0.000 2.069 686 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 686 F C 2.095 177.909 175.800 0.024 0.000 1.113 686 F CA 2.141 60.151 58.000 0.017 0.000 1.214 686 F CB -0.445 38.562 39.000 0.011 0.000 0.978 686 F HN 0.181 nan 8.300 nan 0.000 0.474 687 D N 0.351 120.863 120.400 0.187 0.000 2.133 687 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 687 D C 2.181 178.444 176.300 -0.062 0.000 0.997 687 D CA 1.671 55.708 54.000 0.062 0.000 0.840 687 D CB -0.548 40.324 40.800 0.121 0.000 0.947 687 D HN 0.562 nan 8.370 nan 0.000 0.452 688 E N 0.078 120.254 120.200 -0.040 0.000 2.051 688 E HA -0.137 4.212 4.350 -0.000 0.000 0.192 688 E C 2.291 178.826 176.600 -0.108 0.000 0.991 688 E CA 0.570 56.933 56.400 -0.061 0.000 0.799 688 E CB -0.075 29.602 29.700 -0.039 0.000 0.748 688 E HN 0.256 nan 8.360 nan 0.000 0.449 689 I N 0.515 121.013 120.570 -0.121 0.000 2.226 689 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 689 I C 2.847 178.916 176.117 -0.079 0.000 1.100 689 I CA 1.199 62.440 61.300 -0.097 0.000 1.374 689 I CB -0.265 37.716 38.000 -0.033 0.000 1.057 689 I HN 0.084 nan 8.210 nan 0.000 0.413 690 R N 0.686 121.039 120.500 -0.245 0.000 2.062 690 R HA -0.192 4.148 4.340 -0.000 0.000 0.229 690 R C 2.341 178.609 176.300 -0.054 0.000 1.128 690 R CA 1.468 57.446 56.100 -0.203 0.000 0.960 690 R CB -0.232 29.782 30.300 -0.477 0.000 0.855 690 R HN 0.111 nan 8.270 nan 0.000 0.432 691 M N 0.582 120.137 119.600 -0.076 0.000 2.159 691 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 691 M C 1.720 177.986 176.300 -0.057 0.000 1.063 691 M CA 1.929 57.214 55.300 -0.025 0.000 1.110 691 M CB -0.446 32.138 32.600 -0.026 0.000 1.374 691 M HN 0.128 nan 8.290 nan 0.000 0.411 692 T N -0.411 114.058 114.554 -0.142 0.000 2.720 692 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 692 T C 1.368 175.869 174.700 -0.331 0.000 1.037 692 T CA 1.803 63.739 62.100 -0.274 0.000 1.144 692 T CB -0.454 68.159 68.868 -0.425 0.000 0.864 692 T HN 0.435 nan 8.240 nan 0.000 0.444 693 Y N 0.449 120.714 120.300 -0.057 0.000 2.395 693 Y HA 0.237 4.787 4.550 -0.000 0.000 0.293 693 Y C 2.079 177.979 175.900 0.001 0.000 1.123 693 Y CA -0.194 57.879 58.100 -0.045 0.000 1.227 693 Y CB -0.459 37.960 38.460 -0.067 0.000 1.012 693 Y HN 0.206 nan 8.280 nan 0.000 0.552 694 I N -0.031 120.634 120.570 0.159 0.000 2.226 694 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 694 I C 2.109 178.284 176.117 0.097 0.000 1.100 694 I CA 1.544 62.966 61.300 0.204 0.000 1.374 694 I CB -0.286 37.883 38.000 0.282 0.000 1.057 694 I HN 0.154 nan 8.210 nan 0.000 0.413 695 K N 0.263 120.663 120.400 -0.001 0.000 2.057 695 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 695 K C 2.060 178.619 176.600 -0.067 0.000 1.050 695 K CA 1.233 57.476 56.287 -0.074 0.000 0.935 695 K CB -0.137 32.309 32.500 -0.090 0.000 0.715 695 K HN 0.094 nan 8.250 nan 0.000 0.439 696 E N 1.519 121.688 120.200 -0.052 0.000 2.085 696 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 696 E C 1.812 178.414 176.600 0.003 0.000 0.994 696 E CA 0.832 57.214 56.400 -0.030 0.000 0.801 696 E CB -0.185 29.515 29.700 0.000 0.000 0.743 696 E HN 0.122 nan 8.360 nan 0.000 0.453 697 L N -0.098 121.149 121.223 0.041 0.000 2.017 697 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 697 L C 2.205 179.087 176.870 0.021 0.000 1.073 697 L CA 2.468 57.335 54.840 0.044 0.000 0.745 697 L CB -1.142 40.966 42.059 0.083 0.000 0.894 697 L HN 0.237 nan 8.230 nan 0.000 0.432 698 G N -0.588 108.193 108.800 -0.032 0.000 2.469 698 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.219 698 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.219 698 G C 1.651 176.466 174.900 -0.141 0.000 1.150 698 G CA 1.060 46.050 45.100 -0.185 0.000 0.763 698 G HN 0.468 nan 8.290 nan 0.000 0.561 699 K N 0.641 120.982 120.400 -0.098 0.000 2.097 699 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 699 K C 2.921 179.496 176.600 -0.042 0.000 1.049 699 K CA 1.013 57.258 56.287 -0.070 0.000 0.933 699 K CB -0.219 32.248 32.500 -0.055 0.000 0.717 699 K HN 0.293 nan 8.250 nan 0.000 0.442 700 A N 1.535 124.340 122.820 -0.026 0.000 1.898 700 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 700 A C 2.131 179.716 177.584 0.001 0.000 1.181 700 A CA 1.083 53.117 52.037 -0.006 0.000 0.620 700 A CB -0.511 18.488 19.000 -0.002 0.000 0.819 700 A HN 0.149 nan 8.150 nan 0.000 0.442 701 I N -0.479 120.086 120.570 -0.009 0.000 2.127 701 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 701 I C 2.382 178.486 176.117 -0.021 0.000 1.075 701 I CA 1.364 62.660 61.300 -0.007 0.000 1.334 701 I CB -0.339 37.650 38.000 -0.018 0.000 1.040 701 I HN 0.160 nan 8.210 nan 0.000 0.405 702 V N 0.750 120.633 119.914 -0.051 0.000 2.343 702 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 702 V C 2.501 178.586 176.094 -0.015 0.000 1.051 702 V CA 1.665 63.938 62.300 -0.044 0.000 1.036 702 V CB -0.671 31.112 31.823 -0.066 0.000 0.654 702 V HN 0.380 nan 8.190 nan 0.000 0.451 703 K N 0.563 120.957 120.400 -0.010 0.000 2.283 703 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 703 K C 1.265 177.877 176.600 0.020 0.000 1.048 703 K CA 0.219 56.510 56.287 0.005 0.000 0.948 703 K CB -0.155 32.349 32.500 0.006 0.000 0.742 703 K HN 0.366 nan 8.250 nan 0.000 0.458 704 R N 1.270 121.784 120.500 0.024 0.000 2.640 704 R HA -0.044 4.296 4.340 -0.000 0.000 0.270 704 R C -0.510 175.811 176.300 0.034 0.000 1.024 704 R CA 0.638 56.761 56.100 0.039 0.000 1.085 704 R CB 0.350 30.676 30.300 0.043 0.000 0.963 704 R HN 0.095 nan 8.270 nan 0.000 0.426 705 E N 2.098 122.322 120.200 0.040 0.000 1.996 705 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 705 E C 0.137 176.755 176.600 0.031 0.000 1.092 705 E CA 0.082 56.502 56.400 0.033 0.000 0.862 705 E CB 1.102 30.822 29.700 0.034 0.000 1.066 705 E HN 0.863 nan 8.360 nan 0.000 0.396 706 G N 1.137 109.954 108.800 0.027 0.000 2.696 706 G HA2 0.366 4.326 3.960 -0.000 0.000 0.151 706 G HA3 0.366 4.326 3.960 -0.000 0.000 0.151 706 G C -1.059 173.855 174.900 0.023 0.000 1.197 706 G CA -0.189 44.926 45.100 0.025 0.000 1.053 706 G HN 0.594 nan 8.290 nan 0.000 0.546 707 N N -0.119 118.596 118.700 0.025 0.000 2.392 707 N HA 0.433 5.173 4.740 -0.000 0.000 0.283 707 N C 1.139 176.668 175.510 0.032 0.000 1.003 707 N CA 0.214 53.280 53.050 0.026 0.000 0.892 707 N CB 2.064 40.566 38.487 0.025 0.000 1.193 707 N HN 0.365 nan 8.380 nan 0.000 0.487 708 S N 0.981 116.701 115.700 0.033 0.000 2.555 708 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 708 S C 1.635 176.271 174.600 0.060 0.000 0.978 708 S CA 0.424 58.648 58.200 0.039 0.000 0.934 708 S CB -0.146 63.075 63.200 0.035 0.000 0.766 708 S HN 0.492 nan 8.310 nan 0.000 0.533 709 S N 0.975 116.709 115.700 0.056 0.000 2.515 709 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 709 S C 1.788 176.438 174.600 0.083 0.000 0.987 709 S CA 0.548 58.789 58.200 0.068 0.000 0.936 709 S CB -0.312 62.917 63.200 0.047 0.000 0.766 709 S HN 0.690 nan 8.310 nan 0.000 0.528 710 Q N -0.028 119.816 119.800 0.074 0.000 2.356 710 Q HA 0.081 4.421 4.340 -0.000 0.000 0.205 710 Q C 1.072 177.132 176.000 0.099 0.000 0.901 710 Q CA 0.002 55.853 55.803 0.079 0.000 0.938 710 Q CB -0.027 28.744 28.738 0.055 0.000 1.081 710 Q HN 0.420 nan 8.270 nan 0.000 0.517 711 N N 0.560 119.312 118.700 0.086 0.000 2.037 711 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 711 N C 0.977 176.500 175.510 0.021 0.000 1.034 711 N CA 1.600 54.662 53.050 0.020 0.000 0.861 711 N CB -0.545 37.911 38.487 -0.052 0.000 1.039 711 N HN 0.372 nan 8.380 nan 0.000 0.427 712 W N 1.709 123.063 121.300 0.090 0.000 2.436 712 W HA -0.008 4.651 4.660 -0.000 0.000 0.284 712 W C 2.646 179.285 176.519 0.199 0.000 1.225 712 W CA 0.702 58.129 57.345 0.137 0.000 1.271 712 W CB -0.304 29.204 29.460 0.079 0.000 1.114 712 W HN 0.262 nan 8.180 nan 0.000 0.559 713 Q N 0.762 120.753 119.800 0.320 0.000 2.079 713 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 713 Q C 2.327 178.461 176.000 0.224 0.000 0.974 713 Q CA 1.609 57.542 55.803 0.218 0.000 0.840 713 Q CB -0.250 28.557 28.738 0.115 0.000 0.898 713 Q HN 0.238 nan 8.270 nan 0.000 0.430 714 R N -0.590 120.012 120.500 0.169 0.000 2.075 714 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 714 R C 2.140 178.514 176.300 0.125 0.000 1.126 714 R CA 1.436 57.608 56.100 0.120 0.000 0.963 714 R CB -0.427 29.918 30.300 0.075 0.000 0.858 714 R HN 0.365 nan 8.270 nan 0.000 0.435 715 F N 0.372 120.317 119.950 -0.008 0.000 2.126 715 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 715 F C 1.924 177.746 175.800 0.037 0.000 1.096 715 F CA 1.741 59.700 58.000 -0.068 0.000 1.255 715 F CB -0.574 38.301 39.000 -0.208 0.000 0.997 715 F HN 0.125 nan 8.300 nan 0.000 0.479 716 Y N 1.119 121.475 120.300 0.093 0.000 2.165 716 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 716 Y C 2.456 178.312 175.900 -0.074 0.000 1.155 716 Y CA 2.273 60.397 58.100 0.040 0.000 1.164 716 Y CB -0.536 37.993 38.460 0.116 0.000 0.978 716 Y HN 0.225 nan 8.280 nan 0.000 0.513 717 Q N 0.046 119.922 119.800 0.127 0.000 2.046 717 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 717 Q C 2.343 178.282 176.000 -0.103 0.000 0.975 717 Q CA 1.919 57.742 55.803 0.033 0.000 0.836 717 Q CB -0.287 28.502 28.738 0.085 0.000 0.896 717 Q HN 0.514 nan 8.270 nan 0.000 0.428 718 L N 0.661 121.799 121.223 -0.141 0.000 2.042 718 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 718 L C 2.697 179.371 176.870 -0.326 0.000 1.076 718 L CA 1.697 56.423 54.840 -0.191 0.000 0.749 718 L CB -1.056 40.896 42.059 -0.179 0.000 0.893 718 L HN 0.442 nan 8.230 nan 0.000 0.432 719 T N -3.549 110.668 114.554 -0.562 0.000 3.023 719 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 719 T C 1.813 176.366 174.700 -0.245 0.000 1.093 719 T CA 0.626 62.280 62.100 -0.742 0.000 1.129 719 T CB -0.036 67.965 68.868 -1.445 0.000 0.899 719 T HN 0.004 nan 8.240 nan 0.000 0.491 720 K N 0.725 121.019 120.400 -0.177 0.000 2.097 720 K HA 0.113 4.432 4.320 -0.000 0.000 0.206 720 K C 1.965 178.557 176.600 -0.014 0.000 1.049 720 K CA 0.734 56.963 56.287 -0.096 0.000 0.933 720 K CB -0.706 31.623 32.500 -0.284 0.000 0.717 720 K HN 0.320 nan 8.250 nan 0.000 0.442 721 L N 0.464 121.665 121.223 -0.037 0.000 2.044 721 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 721 L C 1.719 178.604 176.870 0.026 0.000 1.075 721 L CA 1.501 56.360 54.840 0.032 0.000 0.747 721 L CB -0.527 41.551 42.059 0.032 0.000 0.903 721 L HN 0.196 nan 8.230 nan 0.000 0.435 722 L N -0.380 120.809 121.223 -0.057 0.000 2.021 722 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 722 L C 2.320 179.169 176.870 -0.035 0.000 1.074 722 L CA 1.717 56.506 54.840 -0.084 0.000 0.760 722 L CB -0.999 41.015 42.059 -0.073 0.000 0.889 722 L HN 0.301 nan 8.230 nan 0.000 0.433 723 D N -0.289 120.149 120.400 0.063 0.000 2.123 723 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 723 D C 2.376 178.725 176.300 0.083 0.000 0.992 723 D CA 1.742 55.809 54.000 0.110 0.000 0.833 723 D CB -0.147 40.765 40.800 0.187 0.000 0.954 723 D HN 0.388 nan 8.370 nan 0.000 0.455 724 S N -0.414 115.340 115.700 0.090 0.000 2.474 724 S HA -0.088 4.381 4.470 -0.000 0.000 0.235 724 S C 1.877 176.529 174.600 0.086 0.000 0.997 724 S CA 0.426 58.693 58.200 0.112 0.000 0.949 724 S CB -0.178 63.140 63.200 0.197 0.000 0.766 724 S HN 0.058 nan 8.310 nan 0.000 0.517 725 M N 1.716 121.340 119.600 0.039 0.000 2.267 725 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 725 M C 1.913 178.167 176.300 -0.076 0.000 1.063 725 M CA 1.325 56.621 55.300 -0.006 0.000 1.090 725 M CB -1.581 31.023 32.600 0.006 0.000 1.392 725 M HN 0.440 nan 8.290 nan 0.000 0.422 726 H N -0.461 118.679 119.070 0.117 0.000 2.293 726 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 726 H C 2.227 177.522 175.328 -0.055 0.000 1.082 726 H CA 2.045 58.146 56.048 0.088 0.000 1.308 726 H CB -0.691 29.137 29.762 0.110 0.000 1.375 726 H HN 0.384 nan 8.280 nan 0.000 0.495 727 E N 0.720 120.963 120.200 0.072 0.000 2.038 727 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 727 E C 2.643 179.151 176.600 -0.153 0.000 1.000 727 E CA 1.184 57.558 56.400 -0.042 0.000 0.803 727 E CB -0.786 28.878 29.700 -0.059 0.000 0.750 727 E HN 0.289 nan 8.360 nan 0.000 0.448 728 V N 0.526 120.344 119.914 -0.160 0.000 2.231 728 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 728 V C 2.647 178.561 176.094 -0.301 0.000 1.058 728 V CA 2.348 64.523 62.300 -0.209 0.000 1.022 728 V CB -0.859 30.927 31.823 -0.062 0.000 0.640 728 V HN 0.439 nan 8.190 nan 0.000 0.445 729 V N 0.015 119.719 119.914 -0.349 0.000 2.407 729 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 729 V C 2.527 178.415 176.094 -0.343 0.000 1.055 729 V CA 2.235 64.249 62.300 -0.476 0.000 1.049 729 V CB -0.709 30.561 31.823 -0.922 0.000 0.662 729 V HN 0.744 nan 8.190 nan 0.000 0.455 730 E N 0.576 120.668 120.200 -0.181 0.000 2.097 730 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 730 E C 1.993 178.495 176.600 -0.164 0.000 1.000 730 E CA 1.820 58.196 56.400 -0.040 0.000 0.804 730 E CB -0.139 29.589 29.700 0.048 0.000 0.740 730 E HN 0.636 nan 8.360 nan 0.000 0.454 731 N N 0.853 119.383 118.700 -0.284 0.000 2.080 731 N HA -0.138 4.601 4.740 -0.000 0.000 0.189 731 N C 2.233 177.585 175.510 -0.263 0.000 1.036 731 N CA 1.069 53.898 53.050 -0.367 0.000 0.846 731 N CB -0.512 37.423 38.487 -0.919 0.000 1.015 731 N HN 0.239 nan 8.380 nan 0.000 0.423 732 L N 0.984 122.029 121.223 -0.297 0.000 2.043 732 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 732 L C 2.323 179.037 176.870 -0.260 0.000 1.075 732 L CA 1.046 55.780 54.840 -0.177 0.000 0.752 732 L CB -0.504 41.423 42.059 -0.221 0.000 0.891 732 L HN 0.148 nan 8.230 nan 0.000 0.432 733 L N -0.623 120.323 121.223 -0.460 0.000 2.109 733 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 733 L C 2.203 178.676 176.870 -0.662 0.000 1.086 733 L CA 0.750 55.087 54.840 -0.838 0.000 0.760 733 L CB -0.561 40.775 42.059 -1.204 0.000 0.910 733 L HN 0.350 nan 8.230 nan 0.000 0.437 734 N N -0.723 117.815 118.700 -0.270 0.000 2.364 734 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 734 N C 1.483 177.082 175.510 0.148 0.000 1.022 734 N CA 1.080 54.125 53.050 -0.009 0.000 0.883 734 N CB -0.048 38.460 38.487 0.036 0.000 0.965 734 N HN 0.320 nan 8.380 nan 0.000 0.438 735 Y N -0.360 119.914 120.300 -0.045 0.000 2.481 735 Y HA 0.178 4.728 4.550 -0.000 0.000 0.258 735 Y C 2.095 178.043 175.900 0.079 0.000 1.103 735 Y CA -0.534 57.590 58.100 0.040 0.000 1.287 735 Y CB -0.580 37.909 38.460 0.047 0.000 1.108 735 Y HN 0.074 nan 8.280 nan 0.000 0.529 736 C N -0.403 118.899 119.300 0.004 0.000 2.507 736 C HA 0.002 4.461 4.460 -0.000 0.000 0.280 736 C C 2.487 177.619 174.990 0.236 0.000 1.345 736 C CA 0.415 59.462 59.018 0.048 0.000 1.736 736 C CB -1.637 26.104 27.740 0.001 0.000 2.060 736 C HN 0.388 nan 8.230 nan 0.000 0.498 737 F N 2.280 122.273 119.950 0.071 0.000 2.031 737 F HA -0.093 4.433 4.527 -0.000 0.000 0.295 737 F C 2.735 178.621 175.800 0.144 0.000 1.133 737 F CA 1.976 60.012 58.000 0.059 0.000 1.188 737 F CB -1.590 37.414 39.000 0.006 0.000 0.974 737 F HN 0.441 nan 8.300 nan 0.000 0.473 738 Q N -0.697 119.319 119.800 0.361 0.000 2.234 738 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 738 Q C 1.696 177.846 176.000 0.249 0.000 0.980 738 Q CA 2.142 58.108 55.803 0.272 0.000 0.869 738 Q CB -0.864 28.026 28.738 0.253 0.000 0.912 738 Q HN 0.279 nan 8.270 nan 0.000 0.436 739 T N 0.344 115.056 114.554 0.263 0.000 2.867 739 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 739 T C 1.019 175.908 174.700 0.314 0.000 1.057 739 T CA 1.091 63.334 62.100 0.239 0.000 1.136 739 T CB -0.307 68.649 68.868 0.145 0.000 0.874 739 T HN 0.423 nan 8.240 nan 0.000 0.466 740 F N 1.271 121.301 119.950 0.133 0.000 2.234 740 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 740 F C 1.669 177.460 175.800 -0.016 0.000 1.087 740 F CA 1.004 58.952 58.000 -0.088 0.000 1.340 740 F CB -0.179 38.559 39.000 -0.438 0.000 1.031 740 F HN 0.061 nan 8.300 nan 0.000 0.500 741 L N -0.598 120.686 121.223 0.101 0.000 2.446 741 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 741 L C 0.371 177.243 176.870 0.004 0.000 1.116 741 L CA 0.182 55.031 54.840 0.015 0.000 0.844 741 L CB -0.588 41.531 42.059 0.099 0.000 0.970 741 L HN -0.084 nan 8.230 nan 0.000 0.457 742 D N 1.056 121.489 120.400 0.055 0.000 2.357 742 D HA -0.047 4.593 4.640 -0.000 0.000 0.265 742 D C 1.026 177.346 176.300 0.032 0.000 1.334 742 D CA 0.200 54.239 54.000 0.066 0.000 0.984 742 D CB 1.001 41.868 40.800 0.111 0.000 1.077 742 D HN -0.134 nan 8.370 nan 0.000 0.514 743 K N 1.350 121.759 120.400 0.014 0.000 2.442 743 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 743 K C 1.653 178.268 176.600 0.025 0.000 1.044 743 K CA 1.246 57.534 56.287 0.002 0.000 0.948 743 K CB -0.527 31.971 32.500 -0.002 0.000 0.762 743 K HN 0.699 nan 8.250 nan 0.000 0.472 744 T N -2.882 111.699 114.554 0.045 0.000 3.269 744 T HA 0.365 4.714 4.350 -0.000 0.000 0.269 744 T C 0.948 175.695 174.700 0.078 0.000 0.993 744 T CA -0.293 61.839 62.100 0.052 0.000 0.909 744 T CB -0.154 68.742 68.868 0.047 0.000 1.115 744 T HN 0.150 nan 8.240 nan 0.000 0.543 745 M N 0.227 119.889 119.600 0.103 0.000 2.329 745 M HA 0.376 4.856 4.480 -0.000 0.000 0.281 745 M C 1.409 177.853 176.300 0.238 0.000 1.088 745 M CA 0.525 55.922 55.300 0.162 0.000 1.108 745 M CB 0.425 33.123 32.600 0.163 0.000 1.657 745 M HN 0.491 nan 8.290 nan 0.000 0.579 746 S N 1.800 117.612 115.700 0.187 0.000 3.550 746 S HA -0.119 4.351 4.470 -0.000 0.000 0.372 746 S C 0.033 174.857 174.600 0.374 0.000 0.966 746 S CA 0.502 58.846 58.200 0.241 0.000 1.229 746 S CB -2.308 61.021 63.200 0.215 0.000 0.917 746 S HN 0.256 nan 8.310 nan 0.000 0.496 747 I N 1.873 122.548 120.570 0.174 0.000 2.359 747 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 747 I C 0.586 176.674 176.117 -0.050 0.000 0.987 747 I CA -1.354 59.906 61.300 -0.068 0.000 1.225 747 I CB 1.556 39.428 38.000 -0.213 0.000 1.366 747 I HN 0.538 nan 8.210 nan 0.000 0.466 748 E N 3.663 123.767 120.200 -0.160 0.000 2.223 748 E HA 0.330 4.680 4.350 -0.000 0.000 0.282 748 E C -1.268 175.226 176.600 -0.177 0.000 1.046 748 E CA 0.041 56.402 56.400 -0.065 0.000 0.857 748 E CB 0.950 30.616 29.700 -0.056 0.000 1.055 748 E HN 0.490 nan 8.360 nan 0.000 0.409 749 F N 4.708 124.686 119.950 0.047 0.000 2.443 749 F HA 0.295 4.822 4.527 -0.000 0.000 0.335 749 F C -1.474 174.356 175.800 0.051 0.000 1.104 749 F CA -2.065 55.982 58.000 0.079 0.000 1.013 749 F CB 1.042 40.182 39.000 0.233 0.000 1.136 749 F HN 0.282 nan 8.300 nan 0.000 0.470 750 P HA 0.081 nan 4.420 nan 0.000 0.273 750 P C -0.033 177.328 177.300 0.101 0.000 1.250 750 P CA -0.097 63.060 63.100 0.095 0.000 0.793 750 P CB 1.014 32.742 31.700 0.046 0.000 1.011 751 E N -0.090 120.146 120.200 0.060 0.000 2.046 751 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 751 E C 1.864 178.463 176.600 -0.001 0.000 0.982 751 E CA 0.918 57.344 56.400 0.042 0.000 0.800 751 E CB -0.452 29.267 29.700 0.032 0.000 0.756 751 E HN 0.292 nan 8.360 nan 0.000 0.449 752 M N 1.260 120.850 119.600 -0.016 0.000 2.103 752 M HA -0.220 4.260 4.480 -0.000 0.000 0.255 752 M C 1.971 178.194 176.300 -0.128 0.000 1.074 752 M CA 1.601 56.866 55.300 -0.058 0.000 1.090 752 M CB -0.240 32.333 32.600 -0.045 0.000 1.325 752 M HN 0.112 nan 8.290 nan 0.000 0.403 753 L N -1.172 119.981 121.223 -0.118 0.000 2.162 753 L HA 0.007 4.346 4.340 -0.000 0.000 0.205 753 L C 2.348 179.059 176.870 -0.264 0.000 1.086 753 L CA 0.913 55.615 54.840 -0.230 0.000 0.778 753 L CB -0.571 41.437 42.059 -0.085 0.000 0.928 753 L HN 0.434 nan 8.230 nan 0.000 0.446 754 A N -0.344 122.411 122.820 -0.109 0.000 1.933 754 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 754 A C 2.042 179.497 177.584 -0.216 0.000 1.175 754 A CA 1.634 53.583 52.037 -0.147 0.000 0.628 754 A CB -0.408 18.702 19.000 0.183 0.000 0.814 754 A HN 0.467 nan 8.150 nan 0.000 0.444 755 E N -0.265 119.851 120.200 -0.141 0.000 2.023 755 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 755 E C 1.954 178.441 176.600 -0.188 0.000 1.003 755 E CA 1.438 57.761 56.400 -0.127 0.000 0.809 755 E CB -0.303 29.344 29.700 -0.090 0.000 0.755 755 E HN 0.674 nan 8.360 nan 0.000 0.449 756 I N 1.060 121.481 120.570 -0.248 0.000 2.208 756 I HA -0.287 3.882 4.170 -0.000 0.000 0.245 756 I C 2.450 178.430 176.117 -0.229 0.000 1.097 756 I CA 1.087 62.234 61.300 -0.254 0.000 1.363 756 I CB -0.372 37.358 38.000 -0.449 0.000 1.051 756 I HN 0.171 nan 8.210 nan 0.000 0.413 757 I N 0.528 120.870 120.570 -0.380 0.000 2.179 757 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 757 I C 2.548 178.340 176.117 -0.541 0.000 1.088 757 I CA 1.658 62.694 61.300 -0.439 0.000 1.357 757 I CB -0.655 36.808 38.000 -0.895 0.000 1.051 757 I HN 0.255 nan 8.210 nan 0.000 0.409 758 T N 0.528 114.800 114.554 -0.469 0.000 2.777 758 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 758 T C 1.786 176.379 174.700 -0.179 0.000 1.040 758 T CA 1.550 63.495 62.100 -0.258 0.000 1.141 758 T CB -0.484 68.327 68.868 -0.096 0.000 0.868 758 T HN 0.409 nan 8.240 nan 0.000 0.444 759 N N 0.564 119.179 118.700 -0.141 0.000 2.381 759 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 759 N C 1.696 177.183 175.510 -0.040 0.000 1.025 759 N CA 0.865 53.870 53.050 -0.075 0.000 0.888 759 N CB 0.002 38.454 38.487 -0.059 0.000 0.965 759 N HN 0.297 nan 8.380 nan 0.000 0.438 760 Q N 0.634 120.400 119.800 -0.056 0.000 2.204 760 Q HA 0.146 4.486 4.340 -0.000 0.000 0.198 760 Q C 2.340 178.323 176.000 -0.029 0.000 0.946 760 Q CA 0.223 56.069 55.803 0.071 0.000 0.859 760 Q CB -0.099 28.805 28.738 0.277 0.000 0.946 760 Q HN 0.463 nan 8.270 nan 0.000 0.474 761 I N 1.603 121.953 120.570 -0.366 0.000 2.185 761 I HA -0.283 3.886 4.170 -0.000 0.000 0.246 761 I C -0.679 175.394 176.117 -0.072 0.000 1.088 761 I CA 1.308 62.363 61.300 -0.408 0.000 1.347 761 I CB -1.579 36.110 38.000 -0.519 0.000 1.041 761 I HN 0.162 nan 8.210 nan 0.000 0.415 762 P HA -0.174 nan 4.420 nan 0.000 0.213 762 P C 1.407 178.754 177.300 0.078 0.000 1.170 762 P CA 1.551 64.663 63.100 0.021 0.000 0.898 762 P CB -0.062 31.643 31.700 0.008 0.000 0.787 763 K N -1.738 118.731 120.400 0.116 0.000 2.152 763 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 763 K C 2.201 178.904 176.600 0.171 0.000 1.048 763 K CA 1.267 57.645 56.287 0.152 0.000 0.933 763 K CB -0.643 31.991 32.500 0.225 0.000 0.721 763 K HN 0.179 nan 8.250 nan 0.000 0.447 764 Y N 0.624 120.992 120.300 0.114 0.000 2.571 764 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 764 Y C 2.378 178.332 175.900 0.090 0.000 1.141 764 Y CA 1.332 59.515 58.100 0.139 0.000 1.308 764 Y CB 0.287 38.904 38.460 0.262 0.000 1.002 764 Y HN 0.169 nan 8.280 nan 0.000 0.551 765 S N -1.120 114.678 115.700 0.162 0.000 2.526 765 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 765 S C 1.507 176.130 174.600 0.039 0.000 1.017 765 S CA 0.416 58.671 58.200 0.093 0.000 0.930 765 S CB -0.866 62.392 63.200 0.097 0.000 0.856 765 S HN 0.409 nan 8.310 nan 0.000 0.497 766 N N 1.099 119.821 118.700 0.037 0.000 2.461 766 N HA 0.378 5.118 4.740 -0.000 0.000 0.188 766 N C 1.587 177.089 175.510 -0.012 0.000 1.134 766 N CA 0.664 53.723 53.050 0.016 0.000 0.878 766 N CB -0.733 37.771 38.487 0.028 0.000 0.972 766 N HN 1.346 nan 8.380 nan 0.000 0.456 767 G N -1.762 107.013 108.800 -0.042 0.000 2.321 767 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.287 767 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.287 767 G C 0.654 175.505 174.900 -0.082 0.000 1.018 767 G CA 1.003 46.052 45.100 -0.086 0.000 0.855 767 G HN 1.393 nan 8.290 nan 0.000 0.507 768 N N -0.315 118.352 118.700 -0.054 0.000 2.346 768 N HA 0.578 5.318 4.740 -0.000 0.000 0.225 768 N C 0.496 175.963 175.510 -0.072 0.000 1.144 768 N CA 0.717 53.745 53.050 -0.037 0.000 0.837 768 N CB -0.039 38.456 38.487 0.014 0.000 1.069 768 N HN 0.626 nan 8.380 nan 0.000 0.487 769 I N -0.303 120.164 120.570 -0.172 0.000 2.389 769 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 769 I C -0.123 175.815 176.117 -0.298 0.000 0.999 769 I CA -0.902 60.205 61.300 -0.322 0.000 1.129 769 I CB 2.072 39.785 38.000 -0.479 0.000 1.288 769 I HN 0.064 nan 8.210 nan 0.000 0.444 770 K N 7.102 127.333 120.400 -0.283 0.000 2.263 770 K HA 0.301 4.620 4.320 -0.000 0.000 0.282 770 K C -0.582 175.842 176.600 -0.293 0.000 1.089 770 K CA -0.556 55.587 56.287 -0.240 0.000 0.907 770 K CB 0.587 32.981 32.500 -0.177 0.000 1.148 770 K HN 0.491 nan 8.250 nan 0.000 0.470 771 K N 5.278 125.473 120.400 -0.342 0.000 2.273 771 K HA 0.192 4.512 4.320 -0.000 0.000 0.287 771 K C -0.271 176.154 176.600 -0.292 0.000 1.089 771 K CA -0.326 55.678 56.287 -0.471 0.000 0.909 771 K CB 0.697 32.670 32.500 -0.878 0.000 1.123 771 K HN 0.455 nan 8.250 nan 0.000 0.473 772 L N 5.164 126.310 121.223 -0.127 0.000 2.477 772 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 772 L C -0.034 176.796 176.870 -0.067 0.000 1.157 772 L CA -0.008 54.772 54.840 -0.100 0.000 0.889 772 L CB -0.132 41.868 42.059 -0.097 0.000 1.158 772 L HN 0.404 nan 8.230 nan 0.000 0.473 773 L N 3.022 124.169 121.223 -0.126 0.000 2.325 773 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 773 L C 0.397 177.111 176.870 -0.259 0.000 1.023 773 L CA -0.484 54.303 54.840 -0.088 0.000 0.811 773 L CB 1.717 43.773 42.059 -0.005 0.000 1.249 773 L HN 0.459 nan 8.230 nan 0.000 0.431 774 F N 0.064 119.899 119.950 -0.191 0.000 2.512 774 F HA 0.039 4.565 4.527 -0.000 0.000 0.296 774 F C 0.825 176.244 175.800 -0.634 0.000 1.110 774 F CA 0.454 58.185 58.000 -0.448 0.000 1.446 774 F CB 0.143 38.724 39.000 -0.698 0.000 1.092 774 F HN 0.369 nan 8.300 nan 0.000 0.554 775 H N 0.706 119.859 119.070 0.139 0.000 3.013 775 H HA 0.274 4.830 4.556 -0.000 0.000 0.326 775 H C -0.338 175.027 175.328 0.062 0.000 0.973 775 H CA -0.706 55.393 56.048 0.084 0.000 1.369 775 H CB 0.828 30.600 29.762 0.017 0.000 1.598 775 H HN 0.042 nan 8.280 nan 0.000 0.518 776 Q N 0.000 119.890 119.800 0.150 0.000 2.315 776 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 776 Q CA 0.000 55.857 55.803 0.091 0.000 1.022 776 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481