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 3k22_1_A DATA FIRST_RESID 526 DATA SEQUENCE PQLTPTLVSL LEVIEPEVLY AGYDSSVPDS TWRIMTTLNM LGGRQVIAAV DATA SEQUENCE KWAKAIPGFR NLHLDDQMTL LQYSWMYLMA FALGWRSYRQ SXANLLCFAP 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 0.000 177.302 177.300 0.003 0.000 1.155 526 P CA 0.000 63.103 63.100 0.005 0.000 0.800 526 P CB 0.000 31.704 31.700 0.006 0.000 0.726 527 Q N 0.603 120.406 119.800 0.005 0.000 2.337 527 Q HA 0.695 5.033 4.340 -0.003 0.000 0.264 527 Q C 0.083 176.087 176.000 0.006 0.000 1.007 527 Q CA -0.229 55.576 55.803 0.004 0.000 0.727 527 Q CB 0.832 29.571 28.738 0.003 0.000 1.256 527 Q HN 0.247 nan 8.270 nan 0.000 0.467 528 L N 1.020 122.246 121.223 0.005 0.000 2.585 528 L HA 0.170 4.508 4.340 -0.003 0.000 0.226 528 L C 1.290 178.164 176.870 0.005 0.000 1.113 528 L CA 0.844 55.688 54.840 0.006 0.000 0.876 528 L CB 0.744 42.806 42.059 0.005 0.000 1.072 528 L HN 0.801 nan 8.230 nan 0.000 0.468 529 T N -1.925 112.630 114.554 0.002 0.000 2.875 529 T HA 0.531 4.879 4.350 -0.003 0.000 0.284 529 T C -2.444 172.257 174.700 0.001 0.000 0.995 529 T CA -1.761 60.340 62.100 0.001 0.000 1.060 529 T CB 1.256 70.122 68.868 -0.003 0.000 0.967 529 T HN -0.178 nan 8.240 nan 0.000 0.476 530 P HA 0.285 nan 4.420 nan 0.000 0.281 530 P C 0.425 177.725 177.300 -0.001 0.000 1.252 530 P CA -0.427 62.676 63.100 0.005 0.000 0.778 530 P CB 0.543 32.248 31.700 0.008 0.000 0.895 531 T N 0.153 114.707 114.554 -0.000 0.000 2.726 531 T HA 0.089 4.437 4.350 -0.003 0.000 0.294 531 T C 1.028 175.727 174.700 -0.001 0.000 1.013 531 T CA -0.510 61.586 62.100 -0.007 0.000 0.996 531 T CB 0.361 69.225 68.868 -0.007 0.000 1.016 531 T HN 0.067 nan 8.240 nan 0.000 0.529 532 L N 1.252 122.472 121.223 -0.006 0.000 2.131 532 L HA 0.125 4.463 4.340 -0.003 0.000 0.206 532 L C 2.725 179.621 176.870 0.044 0.000 1.087 532 L CA 1.253 56.105 54.840 0.019 0.000 0.767 532 L CB -0.984 41.072 42.059 -0.005 0.000 0.917 532 L HN 0.733 nan 8.230 nan 0.000 0.441 533 V N -0.817 119.110 119.914 0.021 0.000 2.427 533 V HA -0.227 3.892 4.120 -0.003 0.000 0.248 533 V C 2.596 178.689 176.094 -0.002 0.000 1.051 533 V CA 1.871 64.172 62.300 0.002 0.000 1.048 533 V CB -0.255 31.556 31.823 -0.019 0.000 0.666 533 V HN 0.766 nan 8.190 nan 0.000 0.456 534 S N -0.619 115.089 115.700 0.013 0.000 2.423 534 S HA -0.163 4.305 4.470 -0.003 0.000 0.231 534 S C 1.954 176.575 174.600 0.034 0.000 1.014 534 S CA 1.797 60.014 58.200 0.027 0.000 0.965 534 S CB -0.486 62.731 63.200 0.028 0.000 0.785 534 S HN 0.582 nan 8.310 nan 0.000 0.495 535 L N 0.735 121.976 121.223 0.029 0.000 2.068 535 L HA 0.201 4.539 4.340 -0.003 0.000 0.204 535 L C 2.427 179.318 176.870 0.035 0.000 1.076 535 L CA 0.986 55.845 54.840 0.032 0.000 0.753 535 L CB -0.316 41.759 42.059 0.026 0.000 0.910 535 L HN 0.286 nan 8.230 nan 0.000 0.439 536 L N -0.130 121.107 121.223 0.025 0.000 2.189 536 L HA -0.290 4.048 4.340 -0.003 0.000 0.214 536 L C 2.469 179.364 176.870 0.041 0.000 1.097 536 L CA 1.648 56.504 54.840 0.026 0.000 0.764 536 L CB -0.492 41.555 42.059 -0.019 0.000 0.900 536 L HN 0.457 nan 8.230 nan 0.000 0.436 537 E N 0.104 120.316 120.200 0.020 0.000 2.046 537 E HA -0.181 4.167 4.350 -0.003 0.000 0.190 537 E C 2.175 178.852 176.600 0.128 0.000 0.982 537 E CA 1.618 58.055 56.400 0.063 0.000 0.800 537 E CB 0.109 29.865 29.700 0.094 0.000 0.756 537 E HN 0.384 nan 8.360 nan 0.000 0.449 538 V N 0.400 120.376 119.914 0.103 0.000 2.515 538 V HA -0.168 3.950 4.120 -0.003 0.000 0.250 538 V C 2.281 178.445 176.094 0.117 0.000 1.058 538 V CA 1.635 63.997 62.300 0.103 0.000 1.064 538 V CB -1.024 30.845 31.823 0.076 0.000 0.675 538 V HN 0.469 nan 8.190 nan 0.000 0.461 539 I N -0.990 119.660 120.570 0.132 0.000 3.684 539 I HA 0.292 4.460 4.170 -0.003 0.000 0.304 539 I C 1.035 177.334 176.117 0.304 0.000 1.278 539 I CA 0.098 61.509 61.300 0.185 0.000 1.272 539 I CB -0.442 37.638 38.000 0.132 0.000 1.029 539 I HN 0.228 nan 8.210 nan 0.000 0.458 540 E N 3.786 124.122 120.200 0.227 0.000 2.415 540 E HA 0.181 4.529 4.350 -0.003 0.000 0.260 540 E C -2.111 174.548 176.600 0.098 0.000 1.016 540 E CA -1.900 54.582 56.400 0.137 0.000 0.924 540 E CB 0.137 29.929 29.700 0.154 0.000 0.961 540 E HN 0.228 nan 8.360 nan 0.000 0.459 541 P HA -0.003 nan 4.420 nan 0.000 0.267 541 P C -0.742 176.587 177.300 0.049 0.000 1.200 541 P CA 0.019 63.140 63.100 0.034 0.000 0.772 541 P CB 0.498 32.178 31.700 -0.033 0.000 0.855 542 E N 0.353 120.589 120.200 0.060 0.000 2.415 542 E HA 0.102 4.450 4.350 -0.003 0.000 0.262 542 E C -0.193 176.426 176.600 0.032 0.000 1.038 542 E CA -0.042 56.391 56.400 0.055 0.000 0.921 542 E CB 0.357 30.097 29.700 0.068 0.000 0.950 542 E HN 0.155 nan 8.360 nan 0.000 0.438 543 V N 5.711 125.628 119.914 0.005 0.000 2.521 543 V HA 0.141 4.259 4.120 -0.003 0.000 0.286 543 V C -0.436 175.608 176.094 -0.084 0.000 1.034 543 V CA -0.005 62.264 62.300 -0.051 0.000 1.045 543 V CB -0.149 31.613 31.823 -0.101 0.000 0.974 543 V HN 0.470 nan 8.190 nan 0.000 0.480 544 L N 6.810 127.996 121.223 -0.061 0.000 2.375 544 L HA 0.528 4.866 4.340 -0.003 0.000 0.268 544 L C -0.846 175.966 176.870 -0.096 0.000 1.058 544 L CA -0.740 54.098 54.840 -0.003 0.000 0.803 544 L CB 1.417 43.514 42.059 0.063 0.000 1.212 544 L HN 0.559 nan 8.230 nan 0.000 0.451 545 Y N -0.534 119.796 120.300 0.050 0.000 2.387 545 Y HA 0.323 4.872 4.550 -0.001 0.000 0.330 545 Y C 0.864 176.799 175.900 0.058 0.000 1.133 545 Y CA -0.290 57.841 58.100 0.052 0.000 1.152 545 Y CB 1.819 40.306 38.460 0.045 0.000 1.215 545 Y HN 0.638 nan 8.280 nan 0.000 0.466 546 A N 2.075 125.026 122.820 0.219 0.000 2.021 546 A HA 0.254 4.572 4.320 -0.003 0.000 0.216 546 A C 1.655 179.339 177.584 0.167 0.000 1.163 546 A CA 0.746 52.879 52.037 0.159 0.000 0.676 546 A CB -1.072 18.008 19.000 0.134 0.000 0.818 546 A HN 1.431 nan 8.150 nan 0.000 0.453 547 G N -1.530 107.386 108.800 0.194 0.000 2.333 547 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.296 547 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.296 547 G C -0.197 174.782 174.900 0.133 0.000 1.059 547 G CA 0.456 45.632 45.100 0.127 0.000 1.050 547 G HN 0.846 nan 8.290 nan 0.000 0.508 548 Y N 0.638 120.966 120.300 0.046 0.000 2.335 548 Y HA 0.496 5.046 4.550 -0.001 0.000 0.339 548 Y C 0.250 176.168 175.900 0.030 0.000 0.987 548 Y CA -1.179 56.937 58.100 0.027 0.000 1.140 548 Y CB 1.437 39.910 38.460 0.021 0.000 1.173 548 Y HN 0.242 nan 8.280 nan 0.000 0.486 549 D N 3.377 123.590 120.400 -0.311 0.000 2.352 549 D HA 0.141 4.779 4.640 -0.003 0.000 0.245 549 D C 0.426 176.620 176.300 -0.175 0.000 1.224 549 D CA 0.387 54.279 54.000 -0.180 0.000 0.879 549 D CB 1.280 41.978 40.800 -0.170 0.000 1.057 549 D HN 0.607 nan 8.370 nan 0.000 0.491 550 S N 1.847 117.584 115.700 0.061 0.000 2.368 550 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 550 S C 2.069 176.704 174.600 0.059 0.000 1.029 550 S CA 1.092 59.378 58.200 0.144 0.000 0.988 550 S CB -0.241 63.054 63.200 0.158 0.000 0.838 550 S HN 0.728 nan 8.310 nan 0.000 0.462 551 S N 1.660 117.374 115.700 0.024 0.000 2.401 551 S HA -0.147 4.321 4.470 -0.003 0.000 0.236 551 S C 1.058 175.660 174.600 0.004 0.000 1.058 551 S CA 1.022 59.230 58.200 0.012 0.000 1.151 551 S CB -1.198 62.002 63.200 -0.000 0.000 1.049 551 S HN 0.246 nan 8.310 nan 0.000 0.432 552 V N 4.956 124.856 119.914 -0.023 0.000 2.720 552 V HA 0.129 4.247 4.120 -0.003 0.000 0.307 552 V C -1.974 174.121 176.094 0.001 0.000 1.071 552 V CA -1.129 61.155 62.300 -0.026 0.000 1.199 552 V CB -0.237 31.550 31.823 -0.060 0.000 0.900 552 V HN 0.352 nan 8.190 nan 0.000 0.494 553 P HA 0.045 nan 4.420 nan 0.000 0.265 553 P C -0.358 176.989 177.300 0.078 0.000 1.187 553 P CA -0.049 63.079 63.100 0.046 0.000 0.766 553 P CB 0.299 32.020 31.700 0.033 0.000 0.820 554 D N 0.388 120.861 120.400 0.122 0.000 2.364 554 D HA 0.245 4.884 4.640 -0.003 0.000 0.236 554 D C 0.404 176.792 176.300 0.147 0.000 1.221 554 D CA 0.766 54.878 54.000 0.186 0.000 0.891 554 D CB 0.312 41.208 40.800 0.160 0.000 1.190 554 D HN 0.254 nan 8.370 nan 0.000 0.449 555 S N -1.192 114.618 115.700 0.182 0.000 2.558 555 S HA 0.227 4.695 4.470 -0.003 0.000 0.277 555 S C 0.619 175.325 174.600 0.177 0.000 1.143 555 S CA -0.624 57.676 58.200 0.166 0.000 0.865 555 S CB 1.257 64.569 63.200 0.186 0.000 1.102 555 S HN 0.256 nan 8.310 nan 0.000 0.454 556 T N 2.624 117.272 114.554 0.156 0.000 2.701 556 T HA -0.043 4.305 4.350 -0.003 0.000 0.263 556 T C 1.350 176.144 174.700 0.156 0.000 1.040 556 T CA 1.730 63.906 62.100 0.128 0.000 1.147 556 T CB -0.579 68.357 68.868 0.114 0.000 0.865 556 T HN 0.747 nan 8.240 nan 0.000 0.426 557 W N 2.291 123.610 121.300 0.031 0.000 2.304 557 W HA -0.198 4.459 4.660 -0.005 0.000 0.315 557 W C 2.588 179.116 176.519 0.016 0.000 1.233 557 W CA 1.510 58.865 57.345 0.017 0.000 1.261 557 W CB -0.204 29.262 29.460 0.009 0.000 1.150 557 W HN 0.066 nan 8.180 nan 0.000 0.494 558 R N -0.148 120.539 120.500 0.311 0.000 2.096 558 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 558 R C 2.227 178.562 176.300 0.058 0.000 1.127 558 R CA 2.174 58.375 56.100 0.169 0.000 0.968 558 R CB -0.557 29.902 30.300 0.266 0.000 0.861 558 R HN 0.298 nan 8.270 nan 0.000 0.440 559 I N -0.030 120.597 120.570 0.094 0.000 2.286 559 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 559 I C 2.310 178.332 176.117 -0.158 0.000 1.104 559 I CA 1.127 62.420 61.300 -0.012 0.000 1.397 559 I CB -0.155 37.801 38.000 -0.073 0.000 1.072 559 I HN 0.240 nan 8.210 nan 0.000 0.417 560 M N 0.052 119.549 119.600 -0.173 0.000 2.089 560 M HA -0.246 4.233 4.480 -0.003 0.000 0.257 560 M C 2.351 178.435 176.300 -0.358 0.000 1.071 560 M CA 2.249 57.414 55.300 -0.225 0.000 1.096 560 M CB -0.791 31.689 32.600 -0.201 0.000 1.330 560 M HN 0.261 nan 8.290 nan 0.000 0.403 561 T N -0.243 114.000 114.554 -0.519 0.000 2.777 561 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 561 T C 1.753 176.259 174.700 -0.324 0.000 1.040 561 T CA 1.893 63.655 62.100 -0.564 0.000 1.141 561 T CB -0.477 67.884 68.868 -0.846 0.000 0.868 561 T HN 0.436 nan 8.240 nan 0.000 0.444 562 T N 2.550 116.977 114.554 -0.211 0.000 2.746 562 T HA 0.034 4.382 4.350 -0.003 0.000 0.267 562 T C 1.972 176.601 174.700 -0.118 0.000 1.039 562 T CA 0.911 62.956 62.100 -0.092 0.000 1.142 562 T CB -0.443 68.458 68.868 0.054 0.000 0.866 562 T HN 0.248 nan 8.240 nan 0.000 0.444 563 L N 0.863 121.972 121.223 -0.191 0.000 2.156 563 L HA -0.047 4.292 4.340 -0.003 0.000 0.208 563 L C 2.510 179.328 176.870 -0.087 0.000 1.095 563 L CA 0.703 55.421 54.840 -0.204 0.000 0.770 563 L CB -0.571 41.271 42.059 -0.362 0.000 0.914 563 L HN 0.170 nan 8.230 nan 0.000 0.439 564 N N -0.251 118.368 118.700 -0.135 0.000 2.084 564 N HA -0.169 4.569 4.740 -0.003 0.000 0.190 564 N C 1.805 177.304 175.510 -0.018 0.000 1.030 564 N CA 1.385 54.377 53.050 -0.097 0.000 0.849 564 N CB -0.192 38.039 38.487 -0.426 0.000 1.012 564 N HN 0.152 nan 8.380 nan 0.000 0.423 565 M N 0.088 119.651 119.600 -0.062 0.000 2.099 565 M HA -0.021 4.457 4.480 -0.003 0.000 0.262 565 M C 2.065 178.380 176.300 0.024 0.000 1.067 565 M CA 0.812 56.104 55.300 -0.014 0.000 1.124 565 M CB -1.231 31.351 32.600 -0.031 0.000 1.353 565 M HN 0.130 nan 8.290 nan 0.000 0.410 566 L N 0.736 121.973 121.223 0.023 0.000 2.046 566 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 566 L C 2.307 179.229 176.870 0.086 0.000 1.077 566 L CA 2.132 57.006 54.840 0.057 0.000 0.747 566 L CB -1.365 40.727 42.059 0.054 0.000 0.896 566 L HN 0.334 nan 8.230 nan 0.000 0.432 567 G N -1.157 107.704 108.800 0.101 0.000 2.442 567 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.219 567 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.219 567 G C 1.512 176.477 174.900 0.109 0.000 1.141 567 G CA 0.609 45.802 45.100 0.156 0.000 0.763 567 G HN 0.601 nan 8.290 nan 0.000 0.554 568 G N 0.442 109.283 108.800 0.069 0.000 2.418 568 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 568 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 568 G C 1.916 176.839 174.900 0.038 0.000 1.158 568 G CA 0.569 45.686 45.100 0.029 0.000 0.771 568 G HN 0.427 nan 8.290 nan 0.000 0.545 569 R N -0.342 120.191 120.500 0.055 0.000 2.189 569 R HA 0.043 4.381 4.340 -0.003 0.000 0.218 569 R C 2.550 178.892 176.300 0.069 0.000 1.074 569 R CA 0.954 57.089 56.100 0.059 0.000 0.991 569 R CB -0.119 30.220 30.300 0.064 0.000 0.883 569 R HN 0.395 nan 8.270 nan 0.000 0.457 570 Q N -0.056 119.794 119.800 0.083 0.000 2.302 570 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 570 Q C 1.985 178.045 176.000 0.101 0.000 0.936 570 Q CA 0.424 56.281 55.803 0.089 0.000 0.886 570 Q CB 0.516 29.317 28.738 0.104 0.000 0.986 570 Q HN 0.068 nan 8.270 nan 0.000 0.487 571 V N 0.637 120.615 119.914 0.107 0.000 2.407 571 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 571 V C 1.958 178.104 176.094 0.087 0.000 1.055 571 V CA 1.499 63.865 62.300 0.110 0.000 1.049 571 V CB -0.351 31.489 31.823 0.029 0.000 0.662 571 V HN 0.383 nan 8.190 nan 0.000 0.455 572 I N 0.479 121.086 120.570 0.063 0.000 2.226 572 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 572 I C 2.660 178.828 176.117 0.085 0.000 1.100 572 I CA 1.450 62.788 61.300 0.063 0.000 1.374 572 I CB -0.576 37.453 38.000 0.050 0.000 1.057 572 I HN 0.274 nan 8.210 nan 0.000 0.413 573 A N 0.737 123.609 122.820 0.087 0.000 1.908 573 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 573 A C 2.531 180.198 177.584 0.138 0.000 1.181 573 A CA 1.942 54.037 52.037 0.096 0.000 0.627 573 A CB -0.860 18.183 19.000 0.071 0.000 0.818 573 A HN 0.438 nan 8.150 nan 0.000 0.445 574 A N -0.628 122.276 122.820 0.140 0.000 1.933 574 A HA 0.045 4.363 4.320 -0.003 0.000 0.218 574 A C 2.220 179.977 177.584 0.289 0.000 1.175 574 A CA 1.675 53.851 52.037 0.233 0.000 0.628 574 A CB -0.834 18.283 19.000 0.196 0.000 0.814 574 A HN 0.365 nan 8.150 nan 0.000 0.444 575 V N 0.303 120.322 119.914 0.174 0.000 2.237 575 V HA -0.307 3.811 4.120 -0.003 0.000 0.245 575 V C 2.515 178.670 176.094 0.101 0.000 1.046 575 V CA 2.441 64.814 62.300 0.122 0.000 1.007 575 V CB -0.732 31.150 31.823 0.098 0.000 0.638 575 V HN 0.702 nan 8.190 nan 0.000 0.445 576 K N -1.057 119.412 120.400 0.116 0.000 2.059 576 K HA -0.313 4.005 4.320 -0.003 0.000 0.212 576 K C 2.022 178.691 176.600 0.115 0.000 1.050 576 K CA 2.592 58.942 56.287 0.105 0.000 0.927 576 K CB -0.419 32.148 32.500 0.111 0.000 0.714 576 K HN 0.596 nan 8.250 nan 0.000 0.447 577 W N 0.934 122.209 121.300 -0.041 0.000 2.355 577 W HA -0.205 4.453 4.660 -0.003 0.000 0.309 577 W C 1.972 178.398 176.519 -0.154 0.000 1.206 577 W CA 2.371 59.671 57.345 -0.075 0.000 1.284 577 W CB -0.662 28.756 29.460 -0.070 0.000 1.145 577 W HN 0.191 nan 8.180 nan 0.000 0.502 578 A N 0.830 123.430 122.820 -0.366 0.000 1.908 578 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 578 A C 1.960 179.143 177.584 -0.668 0.000 1.181 578 A CA 2.299 53.761 52.037 -0.957 0.000 0.627 578 A CB -0.879 17.576 19.000 -0.909 0.000 0.818 578 A HN 0.429 nan 8.150 nan 0.000 0.445 579 K N -0.491 119.788 120.400 -0.201 0.000 2.113 579 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 579 K C 1.981 178.558 176.600 -0.038 0.000 1.047 579 K CA 1.328 57.628 56.287 0.022 0.000 0.928 579 K CB -0.296 32.232 32.500 0.048 0.000 0.716 579 K HN 0.466 nan 8.250 nan 0.000 0.446 580 A N 0.870 123.609 122.820 -0.136 0.000 2.208 580 A HA 0.094 4.412 4.320 -0.003 0.000 0.209 580 A C 0.800 178.281 177.584 -0.172 0.000 1.161 580 A CA -0.034 51.939 52.037 -0.108 0.000 0.782 580 A CB -0.240 18.722 19.000 -0.065 0.000 0.816 580 A HN 0.130 nan 8.150 nan 0.000 0.477 581 I N 2.014 122.386 120.570 -0.331 0.000 2.581 581 I HA 0.085 4.253 4.170 -0.003 0.000 0.285 581 I C -2.251 173.835 176.117 -0.051 0.000 1.129 581 I CA -1.717 59.393 61.300 -0.317 0.000 1.397 581 I CB 0.777 38.410 38.000 -0.612 0.000 1.399 581 I HN 0.045 nan 8.210 nan 0.000 0.537 582 P HA 0.015 nan 4.420 nan 0.000 0.261 582 P C 0.866 178.234 177.300 0.114 0.000 1.183 582 P CA 0.745 63.886 63.100 0.068 0.000 0.761 582 P CB 0.657 32.395 31.700 0.062 0.000 0.785 583 G N 2.686 111.534 108.800 0.081 0.000 2.308 583 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.221 583 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.221 583 G C 0.904 175.863 174.900 0.098 0.000 1.032 583 G CA 0.170 45.316 45.100 0.078 0.000 0.623 583 G HN 0.479 nan 8.290 nan 0.000 0.506 584 F N 1.985 121.923 119.950 -0.020 0.000 2.102 584 F HA 0.160 4.685 4.527 -0.003 0.000 0.298 584 F C 2.802 178.588 175.800 -0.024 0.000 1.105 584 F CA 2.352 60.332 58.000 -0.033 0.000 1.239 584 F CB -0.202 38.732 39.000 -0.109 0.000 0.991 584 F HN 0.167 nan 8.300 nan 0.000 0.474 585 R N 0.190 120.745 120.500 0.093 0.000 2.117 585 R HA -0.195 4.143 4.340 -0.003 0.000 0.243 585 R C 1.800 178.064 176.300 -0.060 0.000 1.143 585 R CA 1.546 57.652 56.100 0.009 0.000 0.968 585 R CB -0.512 29.812 30.300 0.040 0.000 0.863 585 R HN 0.357 nan 8.270 nan 0.000 0.444 586 N N 0.509 119.183 118.700 -0.043 0.000 2.459 586 N HA -0.054 4.685 4.740 -0.003 0.000 0.181 586 N C 0.545 176.020 175.510 -0.057 0.000 1.046 586 N CA 0.556 53.584 53.050 -0.037 0.000 0.904 586 N CB 0.053 38.531 38.487 -0.015 0.000 0.964 586 N HN 0.171 nan 8.380 nan 0.000 0.444 587 L N 0.646 121.793 121.223 -0.127 0.000 2.476 587 L HA 0.028 4.366 4.340 -0.003 0.000 0.264 587 L C 1.355 178.170 176.870 -0.091 0.000 1.224 587 L CA -0.160 54.603 54.840 -0.129 0.000 0.821 587 L CB 0.293 42.190 42.059 -0.270 0.000 1.101 587 L HN 0.255 nan 8.230 nan 0.000 0.488 588 H N 0.660 119.649 119.070 -0.135 0.000 2.790 588 H HA -0.035 4.519 4.556 -0.003 0.000 0.358 588 H C 0.676 175.923 175.328 -0.136 0.000 1.103 588 H CA -0.423 55.558 56.048 -0.112 0.000 1.426 588 H CB 1.300 31.009 29.762 -0.089 0.000 1.424 588 H HN 0.465 nan 8.280 nan 0.000 0.599 589 L N 3.584 124.398 121.223 -0.682 0.000 2.042 589 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 589 L C 1.669 178.332 176.870 -0.345 0.000 1.076 589 L CA 1.857 56.428 54.840 -0.448 0.000 0.749 589 L CB -0.577 41.243 42.059 -0.399 0.000 0.893 589 L HN 0.709 nan 8.230 nan 0.000 0.432 590 D N -0.522 119.637 120.400 -0.403 0.000 2.218 590 D HA -0.167 4.471 4.640 -0.003 0.000 0.204 590 D C 1.749 177.994 176.300 -0.092 0.000 0.976 590 D CA 1.164 55.090 54.000 -0.124 0.000 0.853 590 D CB -0.192 40.639 40.800 0.051 0.000 0.939 590 D HN 0.415 nan 8.370 nan 0.000 0.481 591 D N 0.384 120.735 120.400 -0.082 0.000 2.103 591 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 591 D C 2.075 178.273 176.300 -0.170 0.000 0.978 591 D CA 0.677 54.603 54.000 -0.124 0.000 0.829 591 D CB -0.341 40.398 40.800 -0.102 0.000 0.981 591 D HN 0.289 nan 8.370 nan 0.000 0.464 592 Q N -0.177 119.470 119.800 -0.254 0.000 2.152 592 Q HA -0.129 4.210 4.340 -0.003 0.000 0.206 592 Q C 2.262 178.292 176.000 0.050 0.000 0.985 592 Q CA 1.119 56.774 55.803 -0.246 0.000 0.863 592 Q CB -0.108 28.456 28.738 -0.290 0.000 0.904 592 Q HN 0.352 nan 8.270 nan 0.000 0.422 593 M N -0.523 119.057 119.600 -0.033 0.000 2.156 593 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 593 M C 2.174 178.443 176.300 -0.051 0.000 1.067 593 M CA 1.282 56.574 55.300 -0.014 0.000 1.131 593 M CB -0.204 32.364 32.600 -0.054 0.000 1.368 593 M HN 0.156 nan 8.290 nan 0.000 0.416 594 T N 1.480 115.945 114.554 -0.149 0.000 2.720 594 T HA -0.114 4.234 4.350 -0.003 0.000 0.268 594 T C 1.826 176.315 174.700 -0.351 0.000 1.037 594 T CA 1.174 63.057 62.100 -0.361 0.000 1.144 594 T CB -0.352 68.267 68.868 -0.415 0.000 0.864 594 T HN 0.307 nan 8.240 nan 0.000 0.444 595 L N 0.136 121.315 121.223 -0.073 0.000 2.093 595 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 595 L C 2.412 179.416 176.870 0.224 0.000 1.085 595 L CA 1.029 55.944 54.840 0.125 0.000 0.755 595 L CB -0.516 41.724 42.059 0.301 0.000 0.904 595 L HN 0.252 nan 8.230 nan 0.000 0.435 596 L N -0.945 120.417 121.223 0.232 0.000 2.156 596 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 596 L C 2.615 179.696 176.870 0.351 0.000 1.095 596 L CA 0.993 55.998 54.840 0.276 0.000 0.770 596 L CB -0.340 41.855 42.059 0.226 0.000 0.914 596 L HN 0.270 nan 8.230 nan 0.000 0.439 597 Q N -1.215 118.726 119.800 0.234 0.000 2.124 597 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 597 Q C 2.034 178.394 176.000 0.599 0.000 0.977 597 Q CA 1.538 57.536 55.803 0.326 0.000 0.850 597 Q CB -0.046 28.746 28.738 0.090 0.000 0.901 597 Q HN 0.421 nan 8.270 nan 0.000 0.429 598 Y N -0.304 120.204 120.300 0.345 0.000 2.286 598 Y HA -0.054 4.494 4.550 -0.003 0.000 0.293 598 Y C 2.546 178.650 175.900 0.340 0.000 1.124 598 Y CA 1.070 59.369 58.100 0.332 0.000 1.178 598 Y CB -0.480 38.079 38.460 0.166 0.000 1.010 598 Y HN 0.146 nan 8.280 nan 0.000 0.536 599 S N -0.099 115.874 115.700 0.454 0.000 2.535 599 S HA -0.050 4.419 4.470 -0.003 0.000 0.214 599 S C 1.729 176.534 174.600 0.341 0.000 0.980 599 S CA -0.154 58.252 58.200 0.344 0.000 0.907 599 S CB -1.010 62.317 63.200 0.212 0.000 0.790 599 S HN 0.601 nan 8.310 nan 0.000 0.510 600 W N 1.194 122.669 121.300 0.291 0.000 2.338 600 W HA -0.126 4.533 4.660 -0.003 0.000 0.304 600 W C 1.619 178.247 176.519 0.181 0.000 1.212 600 W CA 1.109 58.578 57.345 0.206 0.000 1.264 600 W CB -1.085 28.474 29.460 0.165 0.000 1.142 600 W HN 0.407 nan 8.180 nan 0.000 0.512 601 M N 0.767 119.972 119.600 -0.658 0.000 2.254 601 M HA -0.060 4.418 4.480 -0.003 0.000 0.265 601 M C 2.073 178.225 176.300 -0.247 0.000 1.066 601 M CA 1.504 56.427 55.300 -0.628 0.000 1.123 601 M CB -1.177 30.783 32.600 -1.067 0.000 1.388 601 M HN -0.014 nan 8.290 nan 0.000 0.425 602 Y N -0.163 120.033 120.300 -0.174 0.000 2.128 602 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 602 Y C 2.034 177.943 175.900 0.015 0.000 1.154 602 Y CA 2.028 60.088 58.100 -0.068 0.000 1.149 602 Y CB -0.767 37.658 38.460 -0.058 0.000 0.976 602 Y HN 0.197 nan 8.280 nan 0.000 0.505 603 L N -1.193 120.153 121.223 0.205 0.000 2.056 603 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 603 L C 2.377 179.328 176.870 0.135 0.000 1.078 603 L CA 1.165 56.090 54.840 0.141 0.000 0.749 603 L CB -0.562 41.553 42.059 0.093 0.000 0.901 603 L HN 0.287 nan 8.230 nan 0.000 0.433 604 M N -0.284 119.398 119.600 0.137 0.000 2.086 604 M HA -0.174 4.304 4.480 -0.003 0.000 0.261 604 M C 2.647 179.008 176.300 0.101 0.000 1.067 604 M CA 1.866 57.246 55.300 0.133 0.000 1.116 604 M CB -0.682 32.031 32.600 0.189 0.000 1.348 604 M HN 0.323 nan 8.290 nan 0.000 0.407 605 A N 0.207 123.071 122.820 0.072 0.000 1.917 605 A HA -0.222 4.096 4.320 -0.003 0.000 0.219 605 A C 2.003 179.670 177.584 0.139 0.000 1.182 605 A CA 1.725 53.798 52.037 0.060 0.000 0.633 605 A CB -0.999 18.003 19.000 0.003 0.000 0.819 605 A HN 0.479 nan 8.150 nan 0.000 0.448 606 F N 0.376 120.352 119.950 0.043 0.000 2.206 606 F HA 0.120 4.646 4.527 -0.003 0.000 0.298 606 F C 2.531 178.448 175.800 0.195 0.000 1.090 606 F CA 0.781 58.842 58.000 0.103 0.000 1.323 606 F CB -0.409 38.645 39.000 0.090 0.000 1.028 606 F HN 0.235 nan 8.300 nan 0.000 0.492 607 A N -0.181 122.759 122.820 0.200 0.000 1.969 607 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 607 A C 2.051 179.661 177.584 0.043 0.000 1.169 607 A CA 1.479 53.616 52.037 0.168 0.000 0.635 607 A CB -1.053 18.022 19.000 0.125 0.000 0.810 607 A HN 0.439 nan 8.150 nan 0.000 0.445 608 L N 0.062 121.271 121.223 -0.022 0.000 2.056 608 L HA 0.053 4.391 4.340 -0.003 0.000 0.207 608 L C 2.368 179.132 176.870 -0.176 0.000 1.078 608 L CA 2.258 57.004 54.840 -0.157 0.000 0.749 608 L CB -1.090 40.822 42.059 -0.245 0.000 0.901 608 L HN 0.276 nan 8.230 nan 0.000 0.433 609 G N -0.805 107.920 108.800 -0.126 0.000 2.440 609 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.218 609 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.218 609 G C 1.507 176.333 174.900 -0.124 0.000 1.154 609 G CA 0.782 45.802 45.100 -0.134 0.000 0.767 609 G HN 0.639 nan 8.290 nan 0.000 0.552 610 W N 1.303 122.377 121.300 -0.377 0.000 2.354 610 W HA -0.041 4.617 4.660 -0.003 0.000 0.315 610 W C 2.619 178.966 176.519 -0.287 0.000 1.206 610 W CA 1.243 58.332 57.345 -0.428 0.000 1.290 610 W CB -0.149 28.764 29.460 -0.912 0.000 1.152 610 W HN 0.124 nan 8.180 nan 0.000 0.489 611 R N 0.321 120.676 120.500 -0.242 0.000 2.096 611 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 611 R C 2.394 178.493 176.300 -0.335 0.000 1.127 611 R CA 1.849 57.759 56.100 -0.316 0.000 0.968 611 R CB -0.629 29.567 30.300 -0.174 0.000 0.861 611 R HN 0.136 nan 8.270 nan 0.000 0.440 612 S N 0.266 115.806 115.700 -0.267 0.000 2.355 612 S HA -0.183 4.285 4.470 -0.003 0.000 0.222 612 S C 1.604 176.072 174.600 -0.220 0.000 1.031 612 S CA 1.249 59.311 58.200 -0.230 0.000 0.993 612 S CB -0.475 62.603 63.200 -0.202 0.000 0.859 612 S HN 0.437 nan 8.310 nan 0.000 0.453 613 Y N 2.752 122.839 120.300 -0.355 0.000 2.256 613 Y HA -0.097 4.451 4.550 -0.003 0.000 0.288 613 Y C 2.108 177.748 175.900 -0.433 0.000 1.155 613 Y CA 1.342 59.230 58.100 -0.355 0.000 1.203 613 Y CB -0.188 38.052 38.460 -0.367 0.000 0.980 613 Y HN 0.035 nan 8.280 nan 0.000 0.530 614 R N -0.402 119.595 120.500 -0.838 0.000 2.161 614 R HA -0.022 4.316 4.340 -0.003 0.000 0.213 614 R C 1.682 177.660 176.300 -0.537 0.000 1.055 614 R CA 0.876 56.435 56.100 -0.900 0.000 0.996 614 R CB -0.130 29.591 30.300 -0.964 0.000 0.901 614 R HN 0.428 nan 8.270 nan 0.000 0.456 615 Q N -0.486 119.078 119.800 -0.394 0.000 2.402 615 Q HA 0.198 4.536 4.340 -0.003 0.000 0.206 615 Q C 0.577 176.443 176.000 -0.223 0.000 0.919 615 Q CA 0.217 55.858 55.803 -0.270 0.000 0.923 615 Q CB 0.821 29.431 28.738 -0.214 0.000 1.048 615 Q HN -0.001 nan 8.270 nan 0.000 0.515 619 N N 0.904 119.553 118.700 -0.084 0.000 2.895 619 N HA 0.490 5.228 4.740 -0.003 0.000 0.277 619 N C -1.163 174.319 175.510 -0.048 0.000 1.185 619 N CA 0.532 53.545 53.050 -0.061 0.000 1.106 619 N CB -0.399 38.073 38.487 -0.025 0.000 1.422 619 N HN 0.453 nan 8.380 nan 0.000 0.521 620 L N 1.230 122.409 121.223 -0.073 0.000 2.409 620 L HA 0.451 4.789 4.340 -0.003 0.000 0.272 620 L C -0.354 176.453 176.870 -0.106 0.000 0.980 620 L CA -0.802 53.996 54.840 -0.069 0.000 0.826 620 L CB 1.970 43.987 42.059 -0.071 0.000 1.268 620 L HN 0.064 nan 8.230 nan 0.000 0.407 621 L N 2.719 123.878 121.223 -0.107 0.000 2.313 621 L HA 0.234 4.572 4.340 -0.003 0.000 0.282 621 L C -0.357 176.378 176.870 -0.225 0.000 1.092 621 L CA -0.262 54.441 54.840 -0.230 0.000 0.831 621 L CB 0.936 42.827 42.059 -0.280 0.000 1.159 621 L HN 0.684 nan 8.230 nan 0.000 0.442 622 C N 4.099 123.232 119.300 -0.278 0.000 2.136 622 C HA 0.191 4.649 4.460 -0.003 0.000 0.381 622 C C 1.542 176.410 174.990 -0.203 0.000 1.039 622 C CA -0.661 58.246 59.018 -0.184 0.000 1.491 622 C CB -1.386 26.250 27.740 -0.173 0.000 1.663 622 C HN 0.763 nan 8.230 nan 0.000 0.470 623 F N 1.783 121.683 119.950 -0.083 0.000 2.186 623 F HA 0.089 4.614 4.527 -0.003 0.000 0.299 623 F C 1.610 177.365 175.800 -0.076 0.000 1.090 623 F CA 1.598 59.559 58.000 -0.066 0.000 1.307 623 F CB 0.062 39.024 39.000 -0.063 0.000 1.019 623 F HN 0.617 nan 8.300 nan 0.000 0.489 624 A N -1.861 121.008 122.820 0.082 0.000 2.586 624 A HA 0.475 4.793 4.320 -0.003 0.000 0.290 624 A C -2.093 175.443 177.584 -0.080 0.000 1.086 624 A CA -1.016 50.993 52.037 -0.046 0.000 0.665 624 A CB 0.099 19.082 19.000 -0.028 0.000 1.279 624 A HN -0.172 nan 8.150 nan 0.000 0.423 625 P HA -0.142 nan 4.420 nan 0.000 0.216 625 P C 0.468 177.783 177.300 0.024 0.000 1.153 625 P CA 1.944 64.985 63.100 -0.097 0.000 0.858 625 P CB 0.005 31.610 31.700 -0.159 0.000 0.789 626 D N -1.465 118.996 120.400 0.101 0.000 2.319 626 D HA 0.066 4.705 4.640 -0.003 0.000 0.230 626 D C 0.108 176.465 176.300 0.095 0.000 1.094 626 D CA 0.055 54.150 54.000 0.157 0.000 0.856 626 D CB -0.297 40.664 40.800 0.269 0.000 0.915 626 D HN 0.097 nan 8.370 nan 0.000 0.517 627 L N 0.857 122.092 121.223 0.020 0.000 2.549 627 L HA 0.391 4.729 4.340 -0.003 0.000 0.260 627 L C -1.790 175.069 176.870 -0.017 0.000 1.109 627 L CA -0.681 54.107 54.840 -0.086 0.000 0.900 627 L CB 0.900 42.877 42.059 -0.136 0.000 1.119 627 L HN -0.073 nan 8.230 nan 0.000 0.471 628 I N 4.729 125.278 120.570 -0.035 0.000 2.354 628 I HA 0.371 4.539 4.170 -0.003 0.000 0.292 628 I C 0.046 176.161 176.117 -0.003 0.000 0.989 628 I CA -0.835 60.465 61.300 -0.000 0.000 1.188 628 I CB 1.933 39.917 38.000 -0.026 0.000 1.342 628 I HN 0.302 nan 8.210 nan 0.000 0.457 629 I N 6.223 126.828 120.570 0.059 0.000 2.349 629 I HA 0.012 4.181 4.170 -0.003 0.000 0.302 629 I C 0.402 176.526 176.117 0.012 0.000 1.180 629 I CA -0.086 61.240 61.300 0.044 0.000 1.405 629 I CB -1.694 36.379 38.000 0.121 0.000 1.474 629 I HN 0.625 nan 8.210 nan 0.000 0.632 630 N N 4.064 122.760 118.700 -0.006 0.000 2.317 630 N HA -0.025 4.713 4.740 -0.003 0.000 0.245 630 N C 0.935 176.443 175.510 -0.004 0.000 1.294 630 N CA -0.419 52.624 53.050 -0.011 0.000 0.924 630 N CB 0.632 39.111 38.487 -0.014 0.000 1.186 630 N HN 0.443 nan 8.380 nan 0.000 0.495 631 E N -0.752 119.441 120.200 -0.011 0.000 2.097 631 E HA -0.393 3.955 4.350 -0.003 0.000 0.196 631 E C 1.558 178.154 176.600 -0.007 0.000 1.000 631 E CA 1.497 57.890 56.400 -0.012 0.000 0.804 631 E CB -0.002 29.686 29.700 -0.021 0.000 0.740 631 E HN 0.736 nan 8.360 nan 0.000 0.454 632 Q N 0.275 120.072 119.800 -0.003 0.000 1.993 632 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 632 Q C 2.227 178.233 176.000 0.010 0.000 0.984 632 Q CA 1.805 57.609 55.803 0.002 0.000 0.837 632 Q CB -0.004 28.737 28.738 0.006 0.000 0.902 632 Q HN 0.146 nan 8.270 nan 0.000 0.423 633 R N -0.517 119.990 120.500 0.011 0.000 2.159 633 R HA -0.160 4.178 4.340 -0.003 0.000 0.237 633 R C 2.178 178.492 176.300 0.025 0.000 1.131 633 R CA 1.488 57.596 56.100 0.014 0.000 0.982 633 R CB -0.238 30.059 30.300 -0.005 0.000 0.868 633 R HN 0.320 nan 8.270 nan 0.000 0.453 634 M N 0.378 119.996 119.600 0.029 0.000 2.213 634 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 634 M C 1.776 178.109 176.300 0.055 0.000 1.062 634 M CA 1.791 57.125 55.300 0.057 0.000 1.105 634 M CB -0.117 32.517 32.600 0.056 0.000 1.385 634 M HN 0.163 nan 8.290 nan 0.000 0.417 635 T N -2.407 112.160 114.554 0.022 0.000 3.129 635 T HA 0.213 4.561 4.350 -0.003 0.000 0.251 635 T C 0.729 175.444 174.700 0.024 0.000 1.117 635 T CA -0.280 61.827 62.100 0.010 0.000 1.034 635 T CB -0.715 68.147 68.868 -0.010 0.000 0.968 635 T HN 0.264 nan 8.240 nan 0.000 0.526 636 L N 2.718 123.961 121.223 0.034 0.000 2.483 636 L HA 0.248 4.586 4.340 -0.003 0.000 0.275 636 L C -1.757 175.140 176.870 0.045 0.000 1.220 636 L CA -1.905 52.959 54.840 0.040 0.000 0.833 636 L CB 0.066 42.152 42.059 0.044 0.000 1.102 636 L HN 0.079 nan 8.230 nan 0.000 0.490 637 P HA 0.032 nan 4.420 nan 0.000 0.267 637 P C 0.655 177.988 177.300 0.055 0.000 1.205 637 P CA 0.584 63.715 63.100 0.052 0.000 0.765 637 P CB 1.029 32.762 31.700 0.055 0.000 0.828 638 G N 2.924 111.755 108.800 0.051 0.000 2.245 638 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.264 638 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.264 638 G C 0.822 175.717 174.900 -0.007 0.000 0.985 638 G CA 0.622 45.742 45.100 0.034 0.000 0.625 638 G HN 0.486 nan 8.290 nan 0.000 0.536 639 M N -0.491 119.121 119.600 0.019 0.000 2.077 639 M HA 0.167 4.645 4.480 -0.003 0.000 0.261 639 M C 2.086 178.382 176.300 -0.007 0.000 1.070 639 M CA 2.571 57.871 55.300 0.001 0.000 1.125 639 M CB -0.715 31.907 32.600 0.037 0.000 1.339 639 M HN 0.397 nan 8.290 nan 0.000 0.409 640 Y N 0.285 120.549 120.300 -0.060 0.000 2.274 640 Y HA -0.228 4.320 4.550 -0.003 0.000 0.290 640 Y C 1.980 177.809 175.900 -0.117 0.000 1.145 640 Y CA 2.089 60.144 58.100 -0.076 0.000 1.203 640 Y CB -0.490 37.934 38.460 -0.061 0.000 0.984 640 Y HN 0.374 nan 8.280 nan 0.000 0.533 641 D N -0.670 119.664 120.400 -0.110 0.000 2.182 641 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 641 D C 1.665 177.778 176.300 -0.312 0.000 0.986 641 D CA 1.292 55.182 54.000 -0.184 0.000 0.847 641 D CB 0.158 40.926 40.800 -0.052 0.000 0.942 641 D HN 0.410 nan 8.370 nan 0.000 0.467 642 Q N -0.899 118.716 119.800 -0.308 0.000 2.324 642 Q HA 0.085 4.423 4.340 -0.003 0.000 0.207 642 Q C 2.526 178.379 176.000 -0.246 0.000 0.928 642 Q CA 0.303 55.937 55.803 -0.281 0.000 0.890 642 Q CB -0.714 27.744 28.738 -0.467 0.000 1.001 642 Q HN 0.338 nan 8.270 nan 0.000 0.517 643 C N 2.235 121.374 119.300 -0.269 0.000 2.432 643 C HA -0.099 4.359 4.460 -0.003 0.000 0.282 643 C C 2.488 177.280 174.990 -0.331 0.000 1.388 643 C CA 0.972 59.872 59.018 -0.196 0.000 1.777 643 C CB -0.746 26.937 27.740 -0.096 0.000 1.882 643 C HN 0.597 nan 8.230 nan 0.000 0.520 644 K N 0.413 120.399 120.400 -0.691 0.000 2.152 644 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 644 K C 1.612 177.984 176.600 -0.381 0.000 1.048 644 K CA 1.774 57.629 56.287 -0.720 0.000 0.933 644 K CB -0.590 31.265 32.500 -1.075 0.000 0.721 644 K HN 0.545 nan 8.250 nan 0.000 0.447 645 H N 0.757 119.721 119.070 -0.177 0.000 2.357 645 H HA 0.027 4.581 4.556 -0.003 0.000 0.301 645 H C 2.097 177.425 175.328 0.000 0.000 1.082 645 H CA 1.793 57.792 56.048 -0.082 0.000 1.342 645 H CB -0.217 29.477 29.762 -0.113 0.000 1.389 645 H HN 0.312 nan 8.280 nan 0.000 0.511 646 M N 0.009 119.644 119.600 0.058 0.000 2.288 646 M HA -0.020 4.458 4.480 -0.003 0.000 0.266 646 M C 2.344 178.634 176.300 -0.016 0.000 1.072 646 M CA 0.823 56.131 55.300 0.013 0.000 1.132 646 M CB -0.047 32.527 32.600 -0.043 0.000 1.386 646 M HN 0.050 nan 8.290 nan 0.000 0.432 647 L N -1.025 120.180 121.223 -0.031 0.000 2.141 647 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 647 L C 2.574 179.456 176.870 0.021 0.000 1.094 647 L CA 1.268 56.092 54.840 -0.027 0.000 0.763 647 L CB -0.723 41.322 42.059 -0.024 0.000 0.908 647 L HN 0.282 nan 8.230 nan 0.000 0.437 648 Y N 0.316 120.588 120.300 -0.047 0.000 2.128 648 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 648 Y C 2.396 178.293 175.900 -0.004 0.000 1.154 648 Y CA 1.920 60.010 58.100 -0.016 0.000 1.149 648 Y CB -0.209 38.253 38.460 0.003 0.000 0.976 648 Y HN -0.135 nan 8.280 nan 0.000 0.505 649 V N -0.549 119.309 119.914 -0.093 0.000 2.332 649 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 649 V C 2.616 178.600 176.094 -0.183 0.000 1.055 649 V CA 2.045 64.251 62.300 -0.158 0.000 1.038 649 V CB -1.157 30.679 31.823 0.023 0.000 0.651 649 V HN 0.509 nan 8.190 nan 0.000 0.450 650 S N 0.531 116.152 115.700 -0.132 0.000 2.359 650 S HA -0.204 4.264 4.470 -0.003 0.000 0.224 650 S C 2.274 176.793 174.600 -0.134 0.000 1.035 650 S CA 2.093 60.220 58.200 -0.122 0.000 1.018 650 S CB -0.343 62.798 63.200 -0.099 0.000 0.876 650 S HN 0.837 nan 8.310 nan 0.000 0.448 651 S N 1.024 116.643 115.700 -0.135 0.000 2.383 651 S HA 0.016 4.484 4.470 -0.003 0.000 0.227 651 S C 1.716 176.232 174.600 -0.141 0.000 1.026 651 S CA 0.673 58.813 58.200 -0.100 0.000 0.981 651 S CB -0.527 62.637 63.200 -0.060 0.000 0.818 651 S HN 0.452 nan 8.310 nan 0.000 0.472 652 E N 1.762 121.796 120.200 -0.277 0.000 2.077 652 E HA -0.011 4.337 4.350 -0.003 0.000 0.193 652 E C 2.117 178.575 176.600 -0.236 0.000 0.989 652 E CA 0.863 57.094 56.400 -0.282 0.000 0.800 652 E CB -0.467 28.971 29.700 -0.436 0.000 0.746 652 E HN 0.549 nan 8.360 nan 0.000 0.452 653 L N 0.325 121.372 121.223 -0.293 0.000 2.141 653 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 653 L C 2.740 179.115 176.870 -0.824 0.000 1.094 653 L CA 1.026 55.591 54.840 -0.459 0.000 0.763 653 L CB -0.544 41.236 42.059 -0.464 0.000 0.908 653 L HN 0.250 nan 8.230 nan 0.000 0.437 654 H N 0.770 119.405 119.070 -0.726 0.000 2.299 654 H HA -0.176 4.378 4.556 -0.003 0.000 0.302 654 H C 2.455 177.655 175.328 -0.213 0.000 1.078 654 H CA 1.843 57.621 56.048 -0.449 0.000 1.323 654 H CB 0.190 29.898 29.762 -0.091 0.000 1.381 654 H HN 0.174 nan 8.280 nan 0.000 0.498 655 R N 0.431 120.867 120.500 -0.107 0.000 2.096 655 R HA -0.132 4.207 4.340 -0.003 0.000 0.240 655 R C 2.463 178.684 176.300 -0.131 0.000 1.139 655 R CA 1.842 57.888 56.100 -0.090 0.000 0.952 655 R CB -0.234 30.043 30.300 -0.039 0.000 0.854 655 R HN 0.337 nan 8.270 nan 0.000 0.436 656 L N 0.644 121.780 121.223 -0.145 0.000 2.492 656 L HA 0.033 4.372 4.340 -0.003 0.000 0.223 656 L C 0.209 177.025 176.870 -0.090 0.000 1.132 656 L CA 0.066 54.850 54.840 -0.094 0.000 0.850 656 L CB 0.032 42.052 42.059 -0.065 0.000 0.966 656 L HN 0.286 nan 8.230 nan 0.000 0.454 657 Q N 0.107 119.807 119.800 -0.167 0.000 2.452 657 Q HA -0.161 4.178 4.340 -0.003 0.000 0.318 657 Q C -0.335 175.702 176.000 0.062 0.000 1.386 657 Q CA 0.375 56.145 55.803 -0.055 0.000 0.872 657 Q CB -2.257 26.468 28.738 -0.022 0.000 1.151 657 Q HN 0.203 nan 8.270 nan 0.000 0.417 658 V N 1.480 121.425 119.914 0.052 0.000 2.599 658 V HA 0.094 4.212 4.120 -0.003 0.000 0.300 658 V C 1.378 177.729 176.094 0.428 0.000 1.034 658 V CA 0.735 63.162 62.300 0.210 0.000 1.115 658 V CB 1.177 33.140 31.823 0.235 0.000 0.934 658 V HN 0.592 nan 8.190 nan 0.000 0.485 659 S N 4.421 120.308 115.700 0.313 0.000 2.655 659 S HA 0.247 4.715 4.470 -0.003 0.000 0.265 659 S C 0.734 175.563 174.600 0.381 0.000 1.240 659 S CA -0.248 58.173 58.200 0.368 0.000 0.986 659 S CB 0.566 63.896 63.200 0.217 0.000 0.985 659 S HN 0.614 nan 8.310 nan 0.000 0.562 660 Y N 1.019 121.477 120.300 0.262 0.000 2.163 660 Y HA -0.041 4.507 4.550 -0.003 0.000 0.288 660 Y C 2.322 178.231 175.900 0.016 0.000 1.136 660 Y CA 2.041 60.209 58.100 0.113 0.000 1.147 660 Y CB -0.776 37.825 38.460 0.234 0.000 0.987 660 Y HN 0.872 nan 8.280 nan 0.000 0.509 661 E N -0.117 120.076 120.200 -0.012 0.000 2.110 661 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 661 E C 2.043 178.577 176.600 -0.110 0.000 0.988 661 E CA 1.480 57.806 56.400 -0.124 0.000 0.804 661 E CB -0.159 29.526 29.700 -0.025 0.000 0.745 661 E HN 0.637 nan 8.360 nan 0.000 0.458 662 E N 0.153 120.337 120.200 -0.027 0.000 2.085 662 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 662 E C 1.939 178.523 176.600 -0.028 0.000 0.994 662 E CA 1.187 57.584 56.400 -0.005 0.000 0.801 662 E CB -0.245 29.491 29.700 0.059 0.000 0.743 662 E HN 0.316 nan 8.360 nan 0.000 0.453 663 Y N 1.504 121.648 120.300 -0.259 0.000 2.165 663 Y HA -0.211 4.337 4.550 -0.003 0.000 0.286 663 Y C 1.828 177.578 175.900 -0.251 0.000 1.155 663 Y CA 1.396 59.274 58.100 -0.371 0.000 1.164 663 Y CB -0.266 37.450 38.460 -1.238 0.000 0.978 663 Y HN -0.054 nan 8.280 nan 0.000 0.513 664 L N -1.090 119.763 121.223 -0.617 0.000 2.056 664 L HA -0.250 4.088 4.340 -0.003 0.000 0.207 664 L C 2.585 179.260 176.870 -0.326 0.000 1.078 664 L CA 1.271 55.752 54.840 -0.599 0.000 0.749 664 L CB -0.917 40.854 42.059 -0.480 0.000 0.901 664 L HN 0.341 nan 8.230 nan 0.000 0.433 665 C N -0.497 118.680 119.300 -0.206 0.000 2.440 665 C HA -0.137 4.321 4.460 -0.003 0.000 0.278 665 C C 2.857 177.770 174.990 -0.129 0.000 1.295 665 C CA 0.653 59.609 59.018 -0.104 0.000 1.738 665 C CB -0.634 27.091 27.740 -0.024 0.000 1.987 665 C HN 0.491 nan 8.230 nan 0.000 0.492 666 M N 0.433 119.941 119.600 -0.154 0.000 2.200 666 M HA -0.122 4.356 4.480 -0.003 0.000 0.265 666 M C 2.310 178.375 176.300 -0.392 0.000 1.066 666 M CA 1.463 56.620 55.300 -0.238 0.000 1.127 666 M CB -0.401 32.102 32.600 -0.161 0.000 1.379 666 M HN 0.331 nan 8.290 nan 0.000 0.420 667 K N -0.132 120.086 120.400 -0.303 0.000 2.057 667 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 667 K C 1.739 178.308 176.600 -0.052 0.000 1.050 667 K CA 1.556 57.707 56.287 -0.226 0.000 0.935 667 K CB 0.014 32.327 32.500 -0.312 0.000 0.715 667 K HN 0.186 nan 8.250 nan 0.000 0.439 668 T N 1.720 116.245 114.554 -0.049 0.000 2.720 668 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 668 T C 1.664 176.264 174.700 -0.167 0.000 1.037 668 T CA 1.331 63.351 62.100 -0.134 0.000 1.144 668 T CB -0.131 68.432 68.868 -0.509 0.000 0.864 668 T HN 0.170 nan 8.240 nan 0.000 0.444 669 L N 0.232 121.377 121.223 -0.129 0.000 2.201 669 L HA 0.032 4.370 4.340 -0.003 0.000 0.212 669 L C 2.311 179.157 176.870 -0.040 0.000 1.105 669 L CA 0.756 55.575 54.840 -0.035 0.000 0.775 669 L CB -0.429 41.662 42.059 0.052 0.000 0.913 669 L HN 0.277 nan 8.230 nan 0.000 0.440 670 L N -0.954 120.204 121.223 -0.109 0.000 2.156 670 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 670 L C 2.456 179.288 176.870 -0.063 0.000 1.095 670 L CA 0.365 55.124 54.840 -0.135 0.000 0.770 670 L CB -0.329 41.631 42.059 -0.165 0.000 0.914 670 L HN 0.252 nan 8.230 nan 0.000 0.439 671 L N 0.307 121.560 121.223 0.050 0.000 2.129 671 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 671 L C 1.562 178.525 176.870 0.154 0.000 1.087 671 L CA 1.855 56.768 54.840 0.122 0.000 0.757 671 L CB -0.286 41.828 42.059 0.092 0.000 0.896 671 L HN 0.183 nan 8.230 nan 0.000 0.434 672 L N -0.635 120.667 121.223 0.131 0.000 2.984 672 L HA 0.230 4.568 4.340 -0.003 0.000 0.246 672 L C 1.511 178.521 176.870 0.234 0.000 1.268 672 L CA 0.466 55.478 54.840 0.287 0.000 1.054 672 L CB -0.510 41.601 42.059 0.087 0.000 1.393 672 L HN 0.279 nan 8.230 nan 0.000 0.532 673 S N -2.786 112.945 115.700 0.052 0.000 2.535 673 S HA 0.196 4.664 4.470 -0.003 0.000 0.214 673 S C 0.674 175.288 174.600 0.024 0.000 0.980 673 S CA -0.371 57.804 58.200 -0.043 0.000 0.907 673 S CB 0.325 63.310 63.200 -0.357 0.000 0.790 673 S HN 0.232 nan 8.310 nan 0.000 0.510 674 S N 0.811 116.541 115.700 0.051 0.000 2.540 674 S HA 0.739 5.207 4.470 -0.003 0.000 0.275 674 S C -0.806 173.857 174.600 0.105 0.000 1.123 674 S CA -0.545 57.670 58.200 0.024 0.000 0.907 674 S CB 2.079 65.242 63.200 -0.062 0.000 1.081 674 S HN 0.766 nan 8.310 nan 0.000 0.476 675 V N -0.585 119.329 119.914 0.000 0.000 3.078 675 V HA 0.831 4.949 4.120 -0.003 0.000 0.311 675 V C -3.258 172.874 176.094 0.064 0.000 1.138 675 V CA -3.035 59.272 62.300 0.011 0.000 1.007 675 V CB 1.592 33.266 31.823 -0.250 0.000 1.045 675 V HN 0.594 nan 8.190 nan 0.000 0.432 676 P HA 0.354 nan 4.420 nan 0.000 0.275 676 P C 0.397 177.681 177.300 -0.026 0.000 1.228 676 P CA -0.390 62.760 63.100 0.083 0.000 0.786 676 P CB 0.748 32.511 31.700 0.106 0.000 0.927 677 K N 2.219 122.589 120.400 -0.050 0.000 2.015 677 K HA -0.197 4.121 4.320 -0.003 0.000 0.216 677 K C 1.420 177.993 176.600 -0.045 0.000 1.052 677 K CA 2.179 58.432 56.287 -0.056 0.000 0.937 677 K CB -1.080 31.387 32.500 -0.057 0.000 0.719 677 K HN 0.644 nan 8.250 nan 0.000 0.446 678 D N 0.041 120.419 120.400 -0.037 0.000 2.172 678 D HA -0.140 4.498 4.640 -0.003 0.000 0.196 678 D C 1.183 177.457 176.300 -0.042 0.000 0.999 678 D CA 1.450 55.429 54.000 -0.035 0.000 0.856 678 D CB -0.291 40.491 40.800 -0.031 0.000 0.934 678 D HN 0.327 nan 8.370 nan 0.000 0.453 679 G N -0.427 108.343 108.800 -0.051 0.000 2.497 679 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.686 679 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.686 679 G C -0.879 173.968 174.900 -0.088 0.000 1.288 679 G CA -0.409 44.648 45.100 -0.072 0.000 0.899 679 G HN 0.231 nan 8.290 nan 0.000 0.608 680 L N -0.007 121.139 121.223 -0.128 0.000 2.456 680 L HA 0.424 4.762 4.340 -0.003 0.000 0.257 680 L C 1.948 178.767 176.870 -0.085 0.000 1.162 680 L CA -0.601 54.161 54.840 -0.130 0.000 0.808 680 L CB 0.859 42.795 42.059 -0.205 0.000 1.136 680 L HN 0.800 nan 8.230 nan 0.000 0.466 681 K N -0.120 120.236 120.400 -0.074 0.000 2.103 681 K HA -0.006 4.312 4.320 -0.003 0.000 0.204 681 K C 0.775 177.330 176.600 -0.074 0.000 1.052 681 K CA 0.918 57.149 56.287 -0.093 0.000 0.945 681 K CB 0.123 32.530 32.500 -0.155 0.000 0.722 681 K HN 0.436 nan 8.250 nan 0.000 0.443 682 S N 1.228 116.906 115.700 -0.037 0.000 2.489 682 S HA 0.061 4.529 4.470 -0.003 0.000 0.237 682 S C 0.709 175.330 174.600 0.035 0.000 1.220 682 S CA -0.358 57.839 58.200 -0.004 0.000 1.231 682 S CB 0.686 63.895 63.200 0.015 0.000 0.900 682 S HN 0.156 nan 8.310 nan 0.000 0.492 683 Q N 2.470 122.278 119.800 0.013 0.000 2.152 683 Q HA -0.156 4.182 4.340 -0.003 0.000 0.206 683 Q C 1.708 177.782 176.000 0.124 0.000 0.985 683 Q CA 1.837 57.670 55.803 0.049 0.000 0.863 683 Q CB -0.106 28.633 28.738 0.001 0.000 0.904 683 Q HN 0.642 nan 8.270 nan 0.000 0.422 684 E N -0.859 119.382 120.200 0.068 0.000 2.072 684 E HA -0.149 4.199 4.350 -0.003 0.000 0.190 684 E C 1.813 178.450 176.600 0.061 0.000 0.982 684 E CA 0.929 57.363 56.400 0.057 0.000 0.803 684 E CB -0.145 29.569 29.700 0.023 0.000 0.755 684 E HN 0.300 nan 8.360 nan 0.000 0.453 685 L N 0.570 121.830 121.223 0.060 0.000 2.131 685 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 685 L C 1.979 178.894 176.870 0.076 0.000 1.092 685 L CA 1.422 56.290 54.840 0.047 0.000 0.759 685 L CB -0.476 41.603 42.059 0.033 0.000 0.903 685 L HN 0.089 nan 8.230 nan 0.000 0.435 686 F N 0.328 120.269 119.950 -0.015 0.000 2.113 686 F HA -0.198 4.327 4.527 -0.003 0.000 0.297 686 F C 2.109 177.916 175.800 0.012 0.000 1.103 686 F CA 1.899 59.900 58.000 0.001 0.000 1.248 686 F CB -0.335 38.661 39.000 -0.006 0.000 0.999 686 F HN 0.172 nan 8.300 nan 0.000 0.475 687 D N 0.278 120.715 120.400 0.062 0.000 2.178 687 D HA -0.201 4.437 4.640 -0.003 0.000 0.201 687 D C 2.122 178.356 176.300 -0.109 0.000 0.980 687 D CA 1.354 55.326 54.000 -0.047 0.000 0.842 687 D CB -0.446 40.388 40.800 0.057 0.000 0.948 687 D HN 0.557 nan 8.370 nan 0.000 0.472 688 E N 0.411 120.567 120.200 -0.073 0.000 2.028 688 E HA -0.128 4.221 4.350 -0.003 0.000 0.191 688 E C 2.314 178.839 176.600 -0.125 0.000 0.988 688 E CA 0.495 56.848 56.400 -0.079 0.000 0.799 688 E CB -0.039 29.630 29.700 -0.052 0.000 0.755 688 E HN 0.193 nan 8.360 nan 0.000 0.447 689 I N 0.624 121.114 120.570 -0.133 0.000 2.163 689 I HA -0.308 3.860 4.170 -0.003 0.000 0.243 689 I C 2.895 178.952 176.117 -0.101 0.000 1.085 689 I CA 1.389 62.623 61.300 -0.109 0.000 1.347 689 I CB -0.302 37.680 38.000 -0.030 0.000 1.044 689 I HN 0.105 nan 8.210 nan 0.000 0.408 690 R N 0.413 120.754 120.500 -0.265 0.000 2.083 690 R HA -0.240 4.098 4.340 -0.003 0.000 0.237 690 R C 2.342 178.602 176.300 -0.066 0.000 1.137 690 R CA 1.896 57.868 56.100 -0.213 0.000 0.951 690 R CB -0.255 29.765 30.300 -0.467 0.000 0.851 690 R HN 0.137 nan 8.270 nan 0.000 0.434 691 M N 0.222 119.763 119.600 -0.097 0.000 2.159 691 M HA -0.124 4.354 4.480 -0.003 0.000 0.263 691 M C 1.792 178.056 176.300 -0.061 0.000 1.063 691 M CA 1.973 57.248 55.300 -0.041 0.000 1.110 691 M CB -0.281 32.292 32.600 -0.044 0.000 1.374 691 M HN 0.155 nan 8.290 nan 0.000 0.411 692 T N -0.611 113.848 114.554 -0.158 0.000 2.720 692 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 692 T C 1.389 175.895 174.700 -0.323 0.000 1.037 692 T CA 1.807 63.734 62.100 -0.288 0.000 1.144 692 T CB -0.575 68.009 68.868 -0.474 0.000 0.864 692 T HN 0.402 nan 8.240 nan 0.000 0.444 693 Y N 0.455 120.727 120.300 -0.046 0.000 2.516 693 Y HA 0.269 4.818 4.550 -0.003 0.000 0.291 693 Y C 2.070 177.979 175.900 0.014 0.000 1.131 693 Y CA -0.491 57.588 58.100 -0.034 0.000 1.281 693 Y CB -0.581 37.849 38.460 -0.051 0.000 1.013 693 Y HN 0.220 nan 8.280 nan 0.000 0.554 694 I N -0.086 120.587 120.570 0.172 0.000 2.202 694 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 694 I C 2.106 178.296 176.117 0.122 0.000 1.091 694 I CA 1.462 62.904 61.300 0.236 0.000 1.368 694 I CB -0.279 37.904 38.000 0.304 0.000 1.058 694 I HN 0.115 nan 8.210 nan 0.000 0.410 695 K N 0.327 120.737 120.400 0.018 0.000 2.097 695 K HA -0.227 4.091 4.320 -0.003 0.000 0.206 695 K C 2.045 178.576 176.600 -0.115 0.000 1.049 695 K CA 1.333 57.569 56.287 -0.084 0.000 0.933 695 K CB -0.114 32.335 32.500 -0.086 0.000 0.717 695 K HN 0.102 nan 8.250 nan 0.000 0.442 696 E N 1.264 121.423 120.200 -0.068 0.000 2.106 696 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 696 E C 1.755 178.331 176.600 -0.040 0.000 0.984 696 E CA 0.646 57.017 56.400 -0.047 0.000 0.806 696 E CB -0.116 29.595 29.700 0.019 0.000 0.750 696 E HN 0.107 nan 8.360 nan 0.000 0.458 697 L N -0.187 121.033 121.223 -0.006 0.000 2.046 697 L HA 0.021 4.359 4.340 -0.003 0.000 0.208 697 L C 2.106 178.885 176.870 -0.150 0.000 1.077 697 L CA 2.333 57.163 54.840 -0.016 0.000 0.747 697 L CB -1.059 41.052 42.059 0.087 0.000 0.896 697 L HN 0.221 nan 8.230 nan 0.000 0.432 698 G N -0.552 108.047 108.800 -0.334 0.000 2.459 698 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.217 698 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.217 698 G C 1.661 176.330 174.900 -0.384 0.000 1.183 698 G CA 0.951 45.669 45.100 -0.636 0.000 0.776 698 G HN 0.444 nan 8.290 nan 0.000 0.552 699 K N 0.657 120.909 120.400 -0.246 0.000 2.209 699 K HA 0.070 4.388 4.320 -0.003 0.000 0.204 699 K C 2.882 179.408 176.600 -0.124 0.000 1.048 699 K CA 0.824 57.011 56.287 -0.167 0.000 0.940 699 K CB -0.161 32.268 32.500 -0.118 0.000 0.729 699 K HN 0.295 nan 8.250 nan 0.000 0.451 700 A N 1.564 124.319 122.820 -0.108 0.000 1.873 700 A HA -0.131 4.187 4.320 -0.003 0.000 0.215 700 A C 2.117 179.663 177.584 -0.063 0.000 1.186 700 A CA 1.183 53.181 52.037 -0.064 0.000 0.616 700 A CB -0.509 18.465 19.000 -0.045 0.000 0.823 700 A HN 0.146 nan 8.150 nan 0.000 0.442 701 I N -0.318 120.192 120.570 -0.098 0.000 2.179 701 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 701 I C 2.346 178.407 176.117 -0.093 0.000 1.088 701 I CA 1.260 62.508 61.300 -0.086 0.000 1.357 701 I CB -0.434 37.491 38.000 -0.125 0.000 1.051 701 I HN 0.146 nan 8.210 nan 0.000 0.409 702 V N 0.928 120.756 119.914 -0.142 0.000 2.332 702 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 702 V C 2.499 178.555 176.094 -0.064 0.000 1.055 702 V CA 1.963 64.193 62.300 -0.116 0.000 1.038 702 V CB -0.743 30.994 31.823 -0.143 0.000 0.651 702 V HN 0.425 nan 8.190 nan 0.000 0.450 703 K N 0.318 120.685 120.400 -0.055 0.000 2.217 703 K HA -0.120 4.198 4.320 -0.003 0.000 0.202 703 K C 1.356 177.952 176.600 -0.007 0.000 1.051 703 K CA 0.250 56.521 56.287 -0.027 0.000 0.952 703 K CB 0.004 32.491 32.500 -0.022 0.000 0.736 703 K HN 0.345 nan 8.250 nan 0.000 0.453 704 R N 1.343 121.840 120.500 -0.004 0.000 2.640 704 R HA -0.026 4.312 4.340 -0.003 0.000 0.270 704 R C -0.586 175.723 176.300 0.015 0.000 1.024 704 R CA 0.474 56.585 56.100 0.018 0.000 1.085 704 R CB 0.437 30.752 30.300 0.025 0.000 0.963 704 R HN 0.163 nan 8.270 nan 0.000 0.426 705 E N 1.488 121.703 120.200 0.025 0.000 2.360 705 E HA 0.445 4.794 4.350 -0.003 0.000 0.269 705 E C 0.563 177.174 176.600 0.019 0.000 1.022 705 E CA 0.149 56.561 56.400 0.020 0.000 0.887 705 E CB 0.912 30.626 29.700 0.023 0.000 0.990 705 E HN 0.955 nan 8.360 nan 0.000 0.426 706 G N 1.086 109.895 108.800 0.015 0.000 2.302 706 G HA2 0.077 4.035 3.960 -0.003 0.000 0.264 706 G HA3 0.077 4.035 3.960 -0.003 0.000 0.264 706 G C -0.792 174.117 174.900 0.015 0.000 1.335 706 G CA -0.312 44.797 45.100 0.016 0.000 0.982 706 G HN 0.889 nan 8.290 nan 0.000 0.473 707 N N 0.765 119.476 118.700 0.019 0.000 2.402 707 N HA 0.385 5.123 4.740 -0.003 0.000 0.252 707 N C 1.735 177.260 175.510 0.025 0.000 1.118 707 N CA 0.668 53.732 53.050 0.023 0.000 0.945 707 N CB 1.307 39.810 38.487 0.027 0.000 1.147 707 N HN 0.877 nan 8.380 nan 0.000 0.495 708 S N 1.473 117.186 115.700 0.021 0.000 2.469 708 S HA -0.149 4.319 4.470 -0.003 0.000 0.238 708 S C 1.822 176.450 174.600 0.046 0.000 0.998 708 S CA 1.043 59.255 58.200 0.019 0.000 0.957 708 S CB -0.255 62.953 63.200 0.013 0.000 0.764 708 S HN 0.468 nan 8.310 nan 0.000 0.514 709 S N 0.628 116.361 115.700 0.055 0.000 2.442 709 S HA -0.061 4.407 4.470 -0.003 0.000 0.236 709 S C 1.840 176.498 174.600 0.097 0.000 1.007 709 S CA 1.020 59.267 58.200 0.077 0.000 0.965 709 S CB -0.392 62.843 63.200 0.058 0.000 0.773 709 S HN 0.583 nan 8.310 nan 0.000 0.504 710 Q N 0.795 120.642 119.800 0.078 0.000 2.392 710 Q HA 0.282 4.620 4.340 -0.003 0.000 0.203 710 Q C 1.583 177.645 176.000 0.103 0.000 0.917 710 Q CA 0.161 56.017 55.803 0.089 0.000 0.939 710 Q CB -0.062 28.714 28.738 0.063 0.000 1.063 710 Q HN 0.460 nan 8.270 nan 0.000 0.516 711 N N -0.632 118.110 118.700 0.070 0.000 2.036 711 N HA -0.200 4.538 4.740 -0.003 0.000 0.195 711 N C 0.891 176.417 175.510 0.025 0.000 1.037 711 N CA 1.382 54.422 53.050 -0.016 0.000 0.855 711 N CB -0.403 37.997 38.487 -0.145 0.000 1.033 711 N HN 0.380 nan 8.380 nan 0.000 0.423 712 W N 1.761 123.132 121.300 0.118 0.000 2.388 712 W HA -0.043 4.615 4.660 -0.003 0.000 0.294 712 W C 2.684 179.334 176.519 0.219 0.000 1.212 712 W CA 0.738 58.199 57.345 0.193 0.000 1.271 712 W CB -0.346 29.196 29.460 0.136 0.000 1.126 712 W HN 0.245 nan 8.180 nan 0.000 0.535 713 Q N 0.785 120.799 119.800 0.356 0.000 2.050 713 Q HA -0.259 4.079 4.340 -0.003 0.000 0.202 713 Q C 2.378 178.537 176.000 0.266 0.000 0.980 713 Q CA 1.850 57.810 55.803 0.261 0.000 0.840 713 Q CB -0.289 28.546 28.738 0.162 0.000 0.898 713 Q HN 0.217 nan 8.270 nan 0.000 0.424 714 R N -0.640 119.982 120.500 0.203 0.000 2.105 714 R HA -0.182 4.156 4.340 -0.003 0.000 0.239 714 R C 2.089 178.509 176.300 0.200 0.000 1.135 714 R CA 1.550 57.744 56.100 0.156 0.000 0.967 714 R CB -0.413 29.948 30.300 0.101 0.000 0.861 714 R HN 0.326 nan 8.270 nan 0.000 0.442 715 F N 0.328 120.310 119.950 0.052 0.000 2.186 715 F HA -0.182 4.343 4.527 -0.003 0.000 0.299 715 F C 1.842 177.718 175.800 0.126 0.000 1.090 715 F CA 1.150 59.165 58.000 0.025 0.000 1.307 715 F CB -0.796 38.170 39.000 -0.057 0.000 1.019 715 F HN 0.078 nan 8.300 nan 0.000 0.489 716 Y N 1.154 121.492 120.300 0.063 0.000 2.145 716 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 716 Y C 2.504 178.358 175.900 -0.076 0.000 1.145 716 Y CA 2.338 60.419 58.100 -0.031 0.000 1.148 716 Y CB -0.697 37.767 38.460 0.007 0.000 0.981 716 Y HN 0.197 nan 8.280 nan 0.000 0.507 717 Q N -0.120 119.683 119.800 0.006 0.000 2.050 717 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 717 Q C 2.345 178.268 176.000 -0.129 0.000 0.980 717 Q CA 2.001 57.759 55.803 -0.076 0.000 0.840 717 Q CB -0.278 28.488 28.738 0.048 0.000 0.898 717 Q HN 0.513 nan 8.270 nan 0.000 0.424 718 L N 0.380 121.553 121.223 -0.084 0.000 2.093 718 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 718 L C 2.635 179.364 176.870 -0.235 0.000 1.085 718 L CA 1.535 56.316 54.840 -0.097 0.000 0.755 718 L CB -0.775 41.272 42.059 -0.020 0.000 0.904 718 L HN 0.416 nan 8.230 nan 0.000 0.435 719 T N -3.471 110.856 114.554 -0.378 0.000 2.985 719 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 719 T C 1.824 176.353 174.700 -0.285 0.000 1.076 719 T CA 0.671 62.396 62.100 -0.625 0.000 1.135 719 T CB -0.047 68.284 68.868 -0.894 0.000 0.890 719 T HN -0.003 nan 8.240 nan 0.000 0.480 720 K N 0.710 120.969 120.400 -0.236 0.000 2.148 720 K HA 0.166 4.484 4.320 -0.003 0.000 0.204 720 K C 1.964 178.523 176.600 -0.067 0.000 1.050 720 K CA 0.513 56.693 56.287 -0.177 0.000 0.942 720 K CB -0.696 31.550 32.500 -0.423 0.000 0.724 720 K HN 0.297 nan 8.250 nan 0.000 0.446 721 L N 0.553 121.725 121.223 -0.085 0.000 2.056 721 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 721 L C 1.618 178.481 176.870 -0.013 0.000 1.078 721 L CA 1.606 56.435 54.840 -0.017 0.000 0.749 721 L CB -0.444 41.604 42.059 -0.018 0.000 0.901 721 L HN 0.197 nan 8.230 nan 0.000 0.433 722 L N -0.651 120.510 121.223 -0.103 0.000 2.083 722 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 722 L C 2.241 179.105 176.870 -0.010 0.000 1.083 722 L CA 1.245 56.013 54.840 -0.120 0.000 0.752 722 L CB -0.868 41.065 42.059 -0.210 0.000 0.899 722 L HN 0.256 nan 8.230 nan 0.000 0.433 723 D N -0.230 120.226 120.400 0.093 0.000 2.117 723 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 723 D C 2.380 178.786 176.300 0.178 0.000 0.987 723 D CA 1.745 55.868 54.000 0.205 0.000 0.829 723 D CB -0.139 40.799 40.800 0.230 0.000 0.961 723 D HN 0.335 nan 8.370 nan 0.000 0.460 724 S N -0.379 115.401 115.700 0.134 0.000 2.507 724 S HA -0.082 4.386 4.470 -0.003 0.000 0.235 724 S C 1.809 176.501 174.600 0.154 0.000 0.988 724 S CA 0.436 58.734 58.200 0.164 0.000 0.944 724 S CB -0.174 63.174 63.200 0.245 0.000 0.762 724 S HN 0.062 nan 8.310 nan 0.000 0.526 725 M N 1.325 120.979 119.600 0.090 0.000 2.319 725 M HA 0.018 4.496 4.480 -0.003 0.000 0.265 725 M C 1.874 178.161 176.300 -0.022 0.000 1.068 725 M CA 1.103 56.428 55.300 0.042 0.000 1.118 725 M CB -1.418 31.209 32.600 0.044 0.000 1.395 725 M HN 0.445 nan 8.290 nan 0.000 0.435 726 H N -0.068 119.113 119.070 0.185 0.000 2.319 726 H HA -0.165 4.389 4.556 -0.003 0.000 0.299 726 H C 2.024 177.331 175.328 -0.035 0.000 1.092 726 H CA 1.857 57.996 56.048 0.152 0.000 1.302 726 H CB -0.351 29.517 29.762 0.177 0.000 1.373 726 H HN 0.513 nan 8.280 nan 0.000 0.497 727 E N 0.616 120.873 120.200 0.095 0.000 2.072 727 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 727 E C 2.386 178.903 176.600 -0.138 0.000 0.985 727 E CA 1.008 57.392 56.400 -0.027 0.000 0.801 727 E CB 0.154 29.835 29.700 -0.032 0.000 0.750 727 E HN 0.074 nan 8.360 nan 0.000 0.452 728 V N 0.538 120.382 119.914 -0.117 0.000 2.252 728 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 728 V C 2.425 178.344 176.094 -0.292 0.000 1.056 728 V CA 1.711 63.915 62.300 -0.159 0.000 1.022 728 V CB -0.431 31.388 31.823 -0.008 0.000 0.641 728 V HN 0.232 nan 8.190 nan 0.000 0.445 729 V N -0.318 119.375 119.914 -0.369 0.000 2.343 729 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 729 V C 2.471 178.291 176.094 -0.457 0.000 1.051 729 V CA 2.233 64.204 62.300 -0.548 0.000 1.036 729 V CB -0.598 30.572 31.823 -1.089 0.000 0.654 729 V HN 0.679 nan 8.190 nan 0.000 0.451 730 E N 0.238 120.245 120.200 -0.321 0.000 2.097 730 E HA -0.282 4.066 4.350 -0.003 0.000 0.196 730 E C 2.075 178.507 176.600 -0.280 0.000 1.000 730 E CA 1.639 57.895 56.400 -0.241 0.000 0.804 730 E CB -0.081 29.552 29.700 -0.111 0.000 0.740 730 E HN 0.617 nan 8.360 nan 0.000 0.454 731 N N 0.453 118.944 118.700 -0.349 0.000 2.058 731 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 731 N C 2.151 177.458 175.510 -0.337 0.000 1.037 731 N CA 1.085 53.873 53.050 -0.437 0.000 0.848 731 N CB -0.366 37.528 38.487 -0.989 0.000 1.021 731 N HN 0.230 nan 8.380 nan 0.000 0.422 732 L N 0.977 121.990 121.223 -0.350 0.000 2.042 732 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 732 L C 2.403 179.105 176.870 -0.280 0.000 1.076 732 L CA 0.823 55.531 54.840 -0.221 0.000 0.749 732 L CB -0.456 41.463 42.059 -0.234 0.000 0.893 732 L HN 0.129 nan 8.230 nan 0.000 0.432 733 L N -0.440 120.481 121.223 -0.502 0.000 2.056 733 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 733 L C 2.429 178.811 176.870 -0.814 0.000 1.078 733 L CA 0.965 55.277 54.840 -0.880 0.000 0.749 733 L CB -0.565 40.886 42.059 -1.013 0.000 0.901 733 L HN 0.359 nan 8.230 nan 0.000 0.433 734 N N -0.566 117.912 118.700 -0.370 0.000 2.149 734 N HA -0.256 4.482 4.740 -0.003 0.000 0.188 734 N C 1.733 177.228 175.510 -0.025 0.000 1.019 734 N CA 1.424 54.406 53.050 -0.112 0.000 0.857 734 N CB -0.369 38.096 38.487 -0.036 0.000 0.997 734 N HN 0.354 nan 8.380 nan 0.000 0.426 735 Y N 1.323 121.549 120.300 -0.124 0.000 2.133 735 Y HA -0.193 4.355 4.550 -0.004 0.000 0.287 735 Y C 2.779 178.688 175.900 0.015 0.000 1.134 735 Y CA 1.277 59.361 58.100 -0.027 0.000 1.133 735 Y CB -0.942 37.508 38.460 -0.017 0.000 0.987 735 Y HN 0.146 nan 8.280 nan 0.000 0.502 736 C N 0.583 119.771 119.300 -0.187 0.000 2.413 736 C HA -0.239 4.219 4.460 -0.003 0.000 0.276 736 C C 2.620 177.592 174.990 -0.030 0.000 1.248 736 C CA 1.664 60.590 59.018 -0.153 0.000 1.742 736 C CB -1.875 25.793 27.740 -0.120 0.000 2.017 736 C HN 0.653 nan 8.230 nan 0.000 0.481 737 F N -0.034 119.889 119.950 -0.044 0.000 2.128 737 F HA -0.153 4.372 4.527 -0.003 0.000 0.295 737 F C 3.034 178.851 175.800 0.028 0.000 1.100 737 F CA 1.219 59.207 58.000 -0.020 0.000 1.260 737 F CB -1.114 37.865 39.000 -0.035 0.000 1.009 737 F HN 0.257 nan 8.300 nan 0.000 0.476 738 Q N 0.374 120.271 119.800 0.162 0.000 2.096 738 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 738 Q C 2.044 178.072 176.000 0.046 0.000 0.982 738 Q CA 2.353 58.210 55.803 0.089 0.000 0.850 738 Q CB -1.099 27.673 28.738 0.057 0.000 0.901 738 Q HN 0.512 nan 8.270 nan 0.000 0.422 739 T N 0.187 114.699 114.554 -0.070 0.000 2.746 739 T HA -0.077 4.271 4.350 -0.003 0.000 0.267 739 T C 1.283 176.100 174.700 0.195 0.000 1.039 739 T CA 1.428 63.514 62.100 -0.024 0.000 1.142 739 T CB -0.536 68.212 68.868 -0.200 0.000 0.866 739 T HN 0.545 nan 8.240 nan 0.000 0.444 740 F N 1.254 121.251 119.950 0.079 0.000 2.171 740 F HA 0.082 4.607 4.527 -0.003 0.000 0.300 740 F C 1.673 177.494 175.800 0.035 0.000 1.090 740 F CA 1.119 59.124 58.000 0.009 0.000 1.293 740 F CB -0.161 38.703 39.000 -0.227 0.000 1.013 740 F HN 0.054 nan 8.300 nan 0.000 0.486 741 L N -0.482 120.852 121.223 0.186 0.000 2.592 741 L HA 0.064 4.402 4.340 -0.003 0.000 0.227 741 L C -0.184 176.714 176.870 0.046 0.000 1.127 741 L CA -0.098 54.804 54.840 0.103 0.000 0.884 741 L CB -0.493 41.649 42.059 0.138 0.000 1.065 741 L HN -0.061 nan 8.230 nan 0.000 0.457 742 D N 0.642 121.069 120.400 0.044 0.000 2.325 742 D HA 0.056 4.694 4.640 -0.003 0.000 0.251 742 D C 0.953 177.263 176.300 0.017 0.000 1.196 742 D CA 0.209 54.233 54.000 0.039 0.000 0.866 742 D CB 1.091 41.923 40.800 0.053 0.000 1.101 742 D HN -0.016 nan 8.370 nan 0.000 0.476 743 K N 1.281 121.690 120.400 0.015 0.000 2.116 743 K HA -0.064 4.254 4.320 -0.003 0.000 0.203 743 K C 1.823 178.434 176.600 0.019 0.000 1.052 743 K CA 1.227 57.518 56.287 0.006 0.000 0.952 743 K CB 0.022 32.525 32.500 0.006 0.000 0.729 743 K HN 0.543 nan 8.250 nan 0.000 0.446 744 T N -1.534 113.037 114.554 0.029 0.000 3.072 744 T HA -0.054 4.294 4.350 -0.003 0.000 0.266 744 T C 2.265 176.996 174.700 0.052 0.000 1.127 744 T CA 1.103 63.224 62.100 0.035 0.000 1.107 744 T CB -0.395 68.494 68.868 0.035 0.000 0.910 744 T HN 0.082 nan 8.240 nan 0.000 0.513 745 M N 1.260 120.897 119.600 0.062 0.000 2.073 745 M HA 0.567 5.045 4.480 -0.003 0.000 0.259 745 M C 2.178 178.549 176.300 0.119 0.000 1.079 745 M CA 2.222 57.577 55.300 0.093 0.000 1.131 745 M CB -2.098 nan 32.600 nan 0.000 1.316 745 M HN 1.572 nan 8.290 nan 0.000 0.415 746 S N -0.593 115.160 115.700 0.089 0.000 3.625 746 S HA 0.430 4.898 4.470 -0.003 0.000 0.426 746 S C 0.083 174.788 174.600 0.176 0.000 0.884 746 S CA 1.029 59.291 58.200 0.104 0.000 1.322 746 S CB -2.882 60.377 63.200 0.097 0.000 0.905 746 S HN 2.629 nan 8.310 nan 0.000 0.586 747 I N 1.094 121.711 120.570 0.078 0.000 2.509 747 I HA 0.865 5.033 4.170 -0.003 0.000 0.293 747 I C 0.167 176.195 176.117 -0.149 0.000 1.020 747 I CA -0.981 60.281 61.300 -0.063 0.000 1.088 747 I CB 1.395 39.259 38.000 -0.228 0.000 1.267 747 I HN 0.557 nan 8.210 nan 0.000 0.430 748 E N 3.564 123.638 120.200 -0.209 0.000 2.316 748 E HA 0.535 4.883 4.350 -0.003 0.000 0.275 748 E C -1.611 174.819 176.600 -0.283 0.000 1.029 748 E CA 0.314 56.630 56.400 -0.140 0.000 0.871 748 E CB 1.052 30.697 29.700 -0.091 0.000 1.022 748 E HN 0.586 nan 8.360 nan 0.000 0.418 749 F N 3.665 123.623 119.950 0.014 0.000 2.522 749 F HA 0.335 4.861 4.527 -0.002 0.000 0.324 749 F C -1.706 174.125 175.800 0.051 0.000 1.077 749 F CA -2.162 55.877 58.000 0.066 0.000 0.944 749 F CB 1.324 40.449 39.000 0.209 0.000 1.175 749 F HN 0.321 nan 8.300 nan 0.000 0.468 750 P HA 0.145 nan 4.420 nan 0.000 0.275 750 P C -0.092 177.281 177.300 0.122 0.000 1.228 750 P CA -0.103 63.073 63.100 0.126 0.000 0.786 750 P CB 1.128 32.875 31.700 0.078 0.000 0.927 751 E N 0.725 120.972 120.200 0.079 0.000 2.017 751 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 751 E C 1.800 178.412 176.600 0.020 0.000 0.997 751 E CA 1.254 57.691 56.400 0.061 0.000 0.804 751 E CB -0.388 29.339 29.700 0.044 0.000 0.757 751 E HN 0.359 nan 8.360 nan 0.000 0.448 752 M N 1.192 120.792 119.600 -0.000 0.000 2.204 752 M HA -0.259 4.219 4.480 -0.003 0.000 0.255 752 M C 2.053 178.293 176.300 -0.101 0.000 1.073 752 M CA 1.714 56.990 55.300 -0.039 0.000 1.084 752 M CB -0.479 32.102 32.600 -0.031 0.000 1.289 752 M HN 0.171 nan 8.290 nan 0.000 0.419 753 L N -0.861 120.294 121.223 -0.113 0.000 2.141 753 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 753 L C 2.324 179.047 176.870 -0.245 0.000 1.094 753 L CA 1.198 55.889 54.840 -0.248 0.000 0.763 753 L CB -0.595 41.357 42.059 -0.177 0.000 0.908 753 L HN 0.529 nan 8.230 nan 0.000 0.437 754 A N -0.689 122.083 122.820 -0.080 0.000 1.933 754 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 754 A C 2.129 179.614 177.584 -0.166 0.000 1.175 754 A CA 1.616 53.619 52.037 -0.057 0.000 0.628 754 A CB -0.402 18.741 19.000 0.238 0.000 0.814 754 A HN 0.477 nan 8.150 nan 0.000 0.444 755 E N -0.478 119.662 120.200 -0.099 0.000 2.107 755 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 755 E C 1.880 178.396 176.600 -0.140 0.000 0.982 755 E CA 0.851 57.195 56.400 -0.092 0.000 0.809 755 E CB -0.185 29.486 29.700 -0.047 0.000 0.756 755 E HN 0.703 nan 8.360 nan 0.000 0.459 756 I N 0.873 121.334 120.570 -0.181 0.000 2.286 756 I HA -0.293 3.875 4.170 -0.003 0.000 0.248 756 I C 2.249 178.295 176.117 -0.118 0.000 1.115 756 I CA 1.046 62.248 61.300 -0.162 0.000 1.392 756 I CB -0.189 37.618 38.000 -0.322 0.000 1.065 756 I HN 0.126 nan 8.210 nan 0.000 0.418 757 I N 0.098 120.504 120.570 -0.274 0.000 2.286 757 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 757 I C 2.522 178.349 176.117 -0.482 0.000 1.104 757 I CA 1.392 62.490 61.300 -0.337 0.000 1.397 757 I CB -0.550 36.991 38.000 -0.765 0.000 1.072 757 I HN 0.177 nan 8.210 nan 0.000 0.417 758 T N 0.385 114.658 114.554 -0.468 0.000 2.720 758 T HA -0.208 4.140 4.350 -0.003 0.000 0.268 758 T C 1.822 176.429 174.700 -0.154 0.000 1.037 758 T CA 1.565 63.513 62.100 -0.254 0.000 1.144 758 T CB -0.425 68.387 68.868 -0.093 0.000 0.864 758 T HN 0.378 nan 8.240 nan 0.000 0.444 759 N N 0.252 118.885 118.700 -0.111 0.000 2.142 759 N HA -0.103 4.635 4.740 -0.003 0.000 0.186 759 N C 1.834 177.330 175.510 -0.023 0.000 1.023 759 N CA 0.878 53.898 53.050 -0.050 0.000 0.852 759 N CB 0.060 38.533 38.487 -0.025 0.000 0.998 759 N HN 0.294 nan 8.380 nan 0.000 0.424 760 Q N 0.618 120.420 119.800 0.003 0.000 2.331 760 Q HA 0.090 4.428 4.340 -0.003 0.000 0.203 760 Q C 2.175 178.176 176.000 0.003 0.000 0.944 760 Q CA 0.093 55.982 55.803 0.143 0.000 0.892 760 Q CB 0.088 29.095 28.738 0.448 0.000 0.983 760 Q HN 0.501 nan 8.270 nan 0.000 0.482 761 I N 1.390 121.756 120.570 -0.341 0.000 2.127 761 I HA -0.255 3.913 4.170 -0.003 0.000 0.241 761 I C -0.693 175.323 176.117 -0.169 0.000 1.075 761 I CA 1.290 62.284 61.300 -0.511 0.000 1.334 761 I CB -1.309 36.348 38.000 -0.571 0.000 1.040 761 I HN 0.129 nan 8.210 nan 0.000 0.405 762 P HA -0.202 nan 4.420 nan 0.000 0.216 762 P C 1.335 178.623 177.300 -0.019 0.000 1.153 762 P CA 1.640 64.713 63.100 -0.044 0.000 0.858 762 P CB -0.026 31.653 31.700 -0.036 0.000 0.789 763 K N -1.444 118.947 120.400 -0.014 0.000 2.002 763 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 763 K C 2.224 178.775 176.600 -0.082 0.000 1.048 763 K CA 1.476 57.732 56.287 -0.052 0.000 0.930 763 K CB -0.781 31.684 32.500 -0.059 0.000 0.714 763 K HN 0.146 nan 8.250 nan 0.000 0.438 764 Y N 1.043 121.345 120.300 0.004 0.000 2.483 764 Y HA -0.191 4.357 4.550 -0.003 0.000 0.291 764 Y C 2.796 178.707 175.900 0.018 0.000 1.143 764 Y CA 1.405 59.524 58.100 0.032 0.000 1.289 764 Y CB -0.434 38.109 38.460 0.139 0.000 0.983 764 Y HN 0.261 nan 8.280 nan 0.000 0.556 765 S N 0.198 115.968 115.700 0.117 0.000 2.356 765 S HA -0.148 4.320 4.470 -0.003 0.000 0.219 765 S C 2.050 176.669 174.600 0.031 0.000 1.036 765 S CA 1.223 59.464 58.200 0.067 0.000 0.965 765 S CB -1.325 61.896 63.200 0.035 0.000 0.864 765 S HN 0.502 nan 8.310 nan 0.000 0.471 766 N N 0.569 119.272 118.700 0.006 0.000 2.022 766 N HA 0.313 5.051 4.740 -0.003 0.000 0.195 766 N C 1.554 177.052 175.510 -0.019 0.000 1.063 766 N CA 2.070 55.114 53.050 -0.010 0.000 0.851 766 N CB -0.921 37.554 38.487 -0.020 0.000 1.050 766 N HN 1.601 nan 8.380 nan 0.000 0.425 767 G N -3.611 105.163 108.800 -0.044 0.000 2.325 767 G HA2 0.369 4.327 3.960 -0.003 0.000 0.214 767 G HA3 0.369 4.327 3.960 -0.003 0.000 0.214 767 G C 0.200 175.051 174.900 -0.082 0.000 1.087 767 G CA 1.130 46.194 45.100 -0.060 0.000 0.811 767 G HN 1.194 nan 8.290 nan 0.000 0.486 768 N N -0.067 118.567 118.700 -0.110 0.000 2.236 768 N HA 0.583 5.321 4.740 -0.003 0.000 0.196 768 N C 0.753 176.173 175.510 -0.149 0.000 1.114 768 N CA 0.659 53.650 53.050 -0.097 0.000 0.859 768 N CB 0.363 38.815 38.487 -0.057 0.000 0.982 768 N HN 0.534 nan 8.380 nan 0.000 0.493 769 I N 0.303 120.714 120.570 -0.265 0.000 2.392 769 I HA 0.291 4.460 4.170 -0.003 0.000 0.295 769 I C -0.191 175.759 176.117 -0.278 0.000 0.985 769 I CA -0.841 60.208 61.300 -0.419 0.000 1.221 769 I CB 2.119 39.679 38.000 -0.733 0.000 1.366 769 I HN 0.091 nan 8.210 nan 0.000 0.467 770 K N 6.651 126.902 120.400 -0.248 0.000 2.425 770 K HA 0.363 4.681 4.320 -0.003 0.000 0.259 770 K C -0.863 175.627 176.600 -0.184 0.000 0.978 770 K CA -0.705 55.478 56.287 -0.174 0.000 0.883 770 K CB 0.969 33.398 32.500 -0.119 0.000 1.110 770 K HN 0.484 nan 8.250 nan 0.000 0.436 771 K N 4.921 125.189 120.400 -0.221 0.000 2.310 771 K HA 0.178 4.496 4.320 -0.003 0.000 0.290 771 K C -0.219 176.251 176.600 -0.217 0.000 1.077 771 K CA -0.249 55.844 56.287 -0.324 0.000 0.922 771 K CB 0.644 32.734 32.500 -0.684 0.000 1.057 771 K HN 0.466 nan 8.250 nan 0.000 0.479 772 L N 5.541 126.725 121.223 -0.065 0.000 2.433 772 L HA 0.151 4.489 4.340 -0.003 0.000 0.275 772 L C -0.034 176.828 176.870 -0.014 0.000 1.128 772 L CA -0.181 54.627 54.840 -0.053 0.000 0.875 772 L CB -0.055 41.979 42.059 -0.043 0.000 1.171 772 L HN 0.411 nan 8.230 nan 0.000 0.463 773 L N 2.969 124.146 121.223 -0.076 0.000 2.322 773 L HA 0.283 4.621 4.340 -0.003 0.000 0.279 773 L C 0.514 177.281 176.870 -0.172 0.000 1.036 773 L CA -0.373 54.460 54.840 -0.012 0.000 0.807 773 L CB 1.638 43.710 42.059 0.022 0.000 1.226 773 L HN 0.469 nan 8.230 nan 0.000 0.433 774 F N 0.140 120.021 119.950 -0.115 0.000 2.335 774 F HA 0.030 4.555 4.527 -0.003 0.000 0.296 774 F C 0.932 176.378 175.800 -0.590 0.000 1.091 774 F CA 0.535 58.316 58.000 -0.365 0.000 1.399 774 F CB 0.217 38.925 39.000 -0.485 0.000 1.067 774 F HN 0.386 nan 8.300 nan 0.000 0.520 775 H N 0.429 119.591 119.070 0.153 0.000 2.823 775 H HA 0.264 4.818 4.556 -0.003 0.000 0.332 775 H C -0.315 175.060 175.328 0.078 0.000 0.980 775 H CA -0.791 55.320 56.048 0.106 0.000 1.286 775 H CB 1.000 30.813 29.762 0.084 0.000 1.541 775 H HN -0.018 nan 8.280 nan 0.000 0.521 776 Q N 0.000 119.889 119.800 0.149 0.000 2.315 776 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 776 Q CA 0.000 55.860 55.803 0.094 0.000 1.022 776 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481