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 1cqt_1_B DATA FIRST_RESID 505 DATA SEQUENCE DLEELEQFAK TFKQRRIKLG FTQGDVGLAM GKLYXNDFSQ TTISRFEALN DATA SEQUENCE LSFKNMCKLK PLLEKWLNDA EXXXXXXXXX XXXXXXXXXX XXXXXXXRKK DATA SEQUENCE RTSIETNIRV ALEKSFLENQ KXTSEEITMI ADQLNMEKEV IRVWFCNRRQ DATA SEQUENCE KEKRINP 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 505 D HA 0.000 nan 4.640 nan 0.000 0.175 505 D C 0.000 176.441 176.300 0.235 0.000 2.045 505 D CA 0.000 54.075 54.000 0.125 0.000 0.868 505 D CB 0.000 40.854 40.800 0.091 0.000 0.688 506 L N 0.374 121.697 121.223 0.166 0.000 2.471 506 L HA 0.365 4.705 4.340 0.000 0.000 0.186 506 L C 1.396 178.332 176.870 0.111 0.000 1.191 506 L CA 0.516 55.435 54.840 0.132 0.000 0.835 506 L CB 0.145 42.242 42.059 0.064 0.000 1.092 506 L HN 0.006 nan 8.230 nan 0.000 0.495 507 E N -0.999 119.250 120.200 0.082 0.000 2.744 507 E HA 0.052 4.402 4.350 0.000 0.000 0.210 507 E C 0.589 177.230 176.600 0.068 0.000 0.950 507 E CA -0.023 56.413 56.400 0.060 0.000 1.282 507 E CB 0.200 29.912 29.700 0.019 0.000 1.123 507 E HN 0.310 nan 8.360 nan 0.000 0.544 508 E N 0.613 120.866 120.200 0.088 0.000 2.511 508 E HA -0.010 4.340 4.350 0.000 0.000 0.196 508 E C 1.395 178.086 176.600 0.150 0.000 1.066 508 E CA 0.054 56.515 56.400 0.101 0.000 0.871 508 E CB 0.210 29.961 29.700 0.086 0.000 0.863 508 E HN 0.171 nan 8.360 nan 0.000 0.520 509 L N 1.271 122.574 121.223 0.133 0.000 2.201 509 L HA -0.160 4.180 4.340 0.000 0.000 0.212 509 L C 2.151 179.032 176.870 0.019 0.000 1.105 509 L CA 1.643 56.553 54.840 0.117 0.000 0.775 509 L CB -0.124 41.995 42.059 0.099 0.000 0.913 509 L HN 0.102 nan 8.230 nan 0.000 0.440 510 E N -1.612 118.605 120.200 0.027 0.000 2.086 510 E HA -0.231 4.119 4.350 0.000 0.000 0.190 510 E C 2.058 178.681 176.600 0.038 0.000 0.975 510 E CA 0.453 56.846 56.400 -0.011 0.000 0.813 510 E CB 0.046 29.745 29.700 -0.003 0.000 0.768 510 E HN 0.369 nan 8.360 nan 0.000 0.457 511 Q N 0.545 120.401 119.800 0.094 0.000 2.084 511 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 511 Q C 1.830 177.966 176.000 0.226 0.000 0.978 511 Q CA 1.891 57.774 55.803 0.132 0.000 0.844 511 Q CB -0.643 28.170 28.738 0.125 0.000 0.898 511 Q HN 0.492 nan 8.270 nan 0.000 0.426 512 F N -0.291 119.713 119.950 0.090 0.000 2.146 512 F HA -0.090 4.437 4.527 0.000 0.000 0.298 512 F C 1.755 177.696 175.800 0.236 0.000 1.096 512 F CA 0.959 59.056 58.000 0.163 0.000 1.275 512 F CB -0.100 38.998 39.000 0.163 0.000 1.008 512 F HN 0.181 nan 8.300 nan 0.000 0.480 513 A N -0.153 122.614 122.820 -0.089 0.000 2.209 513 A HA -0.131 4.189 4.320 0.000 0.000 0.212 513 A C 1.861 179.462 177.584 0.028 0.000 1.158 513 A CA 1.451 53.383 52.037 -0.176 0.000 0.742 513 A CB -0.529 18.206 19.000 -0.442 0.000 0.790 513 A HN 0.455 nan 8.150 nan 0.000 0.472 514 K N 0.011 120.459 120.400 0.080 0.000 2.099 514 K HA -0.055 4.266 4.320 0.000 0.000 0.203 514 K C 2.030 178.716 176.600 0.143 0.000 1.047 514 K CA 2.024 58.368 56.287 0.096 0.000 0.963 514 K CB -0.656 31.894 32.500 0.083 0.000 0.759 514 K HN 0.373 nan 8.250 nan 0.000 0.451 515 T N -1.435 113.240 114.554 0.201 0.000 2.904 515 T HA -0.074 4.276 4.350 0.000 0.000 0.267 515 T C 1.858 176.709 174.700 0.252 0.000 1.059 515 T CA 0.795 63.028 62.100 0.222 0.000 1.137 515 T CB -0.590 68.440 68.868 0.270 0.000 0.879 515 T HN 0.191 nan 8.240 nan 0.000 0.467 516 F N 2.359 122.391 119.950 0.137 0.000 2.069 516 F HA 0.032 4.559 4.527 0.000 0.000 0.298 516 F C 2.445 178.300 175.800 0.093 0.000 1.113 516 F CA 1.762 59.822 58.000 0.099 0.000 1.214 516 F CB -0.227 38.677 39.000 -0.161 0.000 0.978 516 F HN 0.066 nan 8.300 nan 0.000 0.474 517 K N 0.093 120.634 120.400 0.235 0.000 1.985 517 K HA -0.287 4.033 4.320 0.000 0.000 0.210 517 K C 2.311 178.945 176.600 0.055 0.000 1.047 517 K CA 1.795 58.158 56.287 0.127 0.000 0.932 517 K CB -0.549 32.041 32.500 0.150 0.000 0.716 517 K HN 0.407 nan 8.250 nan 0.000 0.439 518 Q N 0.355 120.205 119.800 0.083 0.000 2.156 518 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 518 Q C 2.016 178.052 176.000 0.060 0.000 0.995 518 Q CA 2.119 57.965 55.803 0.071 0.000 0.877 518 Q CB 0.049 28.838 28.738 0.085 0.000 0.920 518 Q HN 0.304 nan 8.270 nan 0.000 0.416 519 R N -0.554 119.978 120.500 0.053 0.000 2.075 519 R HA -0.070 4.270 4.340 0.000 0.000 0.226 519 R C 2.393 178.728 176.300 0.060 0.000 1.114 519 R CA 1.377 57.508 56.100 0.050 0.000 0.972 519 R CB -0.200 30.133 30.300 0.056 0.000 0.869 519 R HN 0.322 nan 8.270 nan 0.000 0.437 520 R N 0.755 121.256 120.500 0.002 0.000 2.241 520 R HA -0.029 4.311 4.340 0.000 0.000 0.224 520 R C 1.602 178.013 176.300 0.185 0.000 1.101 520 R CA 1.304 57.472 56.100 0.113 0.000 0.995 520 R CB -0.447 29.781 30.300 -0.121 0.000 0.870 520 R HN 0.222 nan 8.270 nan 0.000 0.463 521 I N 1.211 121.840 120.570 0.099 0.000 2.400 521 I HA -0.065 4.105 4.170 0.000 0.000 0.248 521 I C 2.858 179.022 176.117 0.078 0.000 1.109 521 I CA 1.405 62.755 61.300 0.083 0.000 1.425 521 I CB -0.380 37.653 38.000 0.055 0.000 1.094 521 I HN 0.380 nan 8.210 nan 0.000 0.425 522 K N 0.722 121.170 120.400 0.079 0.000 2.362 522 K HA -0.066 4.254 4.320 0.000 0.000 0.200 522 K C 1.690 178.338 176.600 0.079 0.000 1.046 522 K CA 1.199 57.524 56.287 0.064 0.000 0.952 522 K CB -0.686 31.848 32.500 0.057 0.000 0.753 522 K HN 0.178 nan 8.250 nan 0.000 0.466 523 L N -1.127 120.188 121.223 0.154 0.000 2.477 523 L HA 0.330 4.670 4.340 0.000 0.000 0.220 523 L C 1.681 178.564 176.870 0.022 0.000 1.106 523 L CA 1.238 56.210 54.840 0.221 0.000 0.851 523 L CB 0.352 42.727 42.059 0.525 0.000 0.994 523 L HN 0.577 nan 8.230 nan 0.000 0.462 524 G N -0.924 107.883 108.800 0.013 0.000 2.142 524 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 524 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 524 G C -0.022 174.705 174.900 -0.288 0.000 1.015 524 G CA -0.344 44.662 45.100 -0.156 0.000 0.716 524 G HN 0.125 nan 8.290 nan 0.000 0.508 525 F N 1.327 121.317 119.950 0.067 0.000 2.443 525 F HA 0.619 5.146 4.527 0.000 0.000 0.335 525 F C 1.466 177.263 175.800 -0.006 0.000 1.104 525 F CA 0.006 58.039 58.000 0.055 0.000 1.013 525 F CB 1.495 40.564 39.000 0.115 0.000 1.136 525 F HN 0.238 nan 8.300 nan 0.000 0.470 526 T N -0.620 114.020 114.554 0.143 0.000 3.449 526 T HA 0.102 4.452 4.350 0.000 0.000 0.387 526 T C 0.718 175.445 174.700 0.044 0.000 1.222 526 T CA 0.186 62.328 62.100 0.070 0.000 1.008 526 T CB 0.367 69.262 68.868 0.045 0.000 1.688 526 T HN 0.700 nan 8.240 nan 0.000 0.542 527 Q N -0.933 118.881 119.800 0.022 0.000 2.316 527 Q HA 0.267 4.607 4.340 0.000 0.000 0.235 527 Q C 2.333 178.328 176.000 -0.007 0.000 0.863 527 Q CA 0.296 56.100 55.803 0.001 0.000 0.939 527 Q CB 0.285 29.034 28.738 0.018 0.000 1.108 527 Q HN 0.863 nan 8.270 nan 0.000 0.522 528 G N 2.039 110.845 108.800 0.010 0.000 2.395 528 G HA2 -0.218 3.742 3.960 0.000 0.000 0.214 528 G HA3 -0.218 3.742 3.960 0.000 0.000 0.214 528 G C 0.981 175.888 174.900 0.011 0.000 1.177 528 G CA 1.089 46.197 45.100 0.013 0.000 0.794 528 G HN 0.415 nan 8.290 nan 0.000 0.532 529 D N 0.908 121.327 120.400 0.031 0.000 2.144 529 D HA -0.106 4.534 4.640 0.000 0.000 0.199 529 D C 2.265 178.561 176.300 -0.006 0.000 0.984 529 D CA 0.849 54.883 54.000 0.056 0.000 0.834 529 D CB -0.698 40.187 40.800 0.142 0.000 0.955 529 D HN 0.219 nan 8.370 nan 0.000 0.465 530 V N 0.863 120.706 119.914 -0.118 0.000 2.594 530 V HA -0.112 4.008 4.120 0.000 0.000 0.253 530 V C 2.551 178.512 176.094 -0.223 0.000 1.069 530 V CA 1.865 63.938 62.300 -0.379 0.000 1.082 530 V CB -1.111 30.383 31.823 -0.548 0.000 0.680 530 V HN 0.476 nan 8.190 nan 0.000 0.469 531 G N -0.336 108.411 108.800 -0.089 0.000 2.422 531 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 531 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 531 G C 1.553 176.441 174.900 -0.021 0.000 1.140 531 G CA 0.589 45.677 45.100 -0.019 0.000 0.775 531 G HN 0.486 nan 8.290 nan 0.000 0.545 532 L N 0.469 121.684 121.223 -0.012 0.000 2.156 532 L HA 0.083 4.423 4.340 0.000 0.000 0.208 532 L C 3.285 180.165 176.870 0.017 0.000 1.095 532 L CA 0.694 55.537 54.840 0.005 0.000 0.770 532 L CB -0.203 41.873 42.059 0.027 0.000 0.914 532 L HN 0.291 nan 8.230 nan 0.000 0.439 533 A N -0.343 122.487 122.820 0.017 0.000 1.969 533 A HA -0.165 4.155 4.320 0.000 0.000 0.218 533 A C 2.225 179.865 177.584 0.094 0.000 1.169 533 A CA 1.183 53.270 52.037 0.084 0.000 0.635 533 A CB -0.258 18.809 19.000 0.112 0.000 0.810 533 A HN 0.268 nan 8.150 nan 0.000 0.445 534 M N -0.742 118.881 119.600 0.038 0.000 2.476 534 M HA -0.017 4.463 4.480 0.000 0.000 0.262 534 M C 1.810 178.119 176.300 0.014 0.000 1.079 534 M CA 1.243 56.591 55.300 0.080 0.000 1.104 534 M CB -1.009 31.599 32.600 0.013 0.000 1.409 534 M HN 0.473 nan 8.290 nan 0.000 0.467 535 G N -0.270 108.516 108.800 -0.024 0.000 3.159 535 G HA2 0.217 4.177 3.960 0.000 0.000 0.232 535 G HA3 0.217 4.177 3.960 0.000 0.000 0.232 535 G C 1.154 176.053 174.900 -0.002 0.000 1.116 535 G CA 0.565 45.636 45.100 -0.047 0.000 0.767 535 G HN 0.475 nan 8.290 nan 0.000 0.547 536 K N -0.197 120.219 120.400 0.028 0.000 2.562 536 K HA 0.625 4.945 4.320 0.000 0.000 0.201 536 K C 0.327 176.943 176.600 0.026 0.000 1.131 536 K CA -0.138 56.165 56.287 0.027 0.000 1.059 536 K CB 0.072 32.589 32.500 0.029 0.000 0.913 536 K HN 0.155 nan 8.250 nan 0.000 0.563 537 L N -0.461 120.782 121.223 0.033 0.000 3.606 537 L HA 0.540 4.881 4.340 0.000 0.000 0.336 537 L C -0.832 175.961 176.870 -0.128 0.000 1.300 537 L CA -0.138 54.674 54.840 -0.046 0.000 1.050 537 L CB 0.129 42.171 42.059 -0.029 0.000 1.439 537 L HN 0.501 nan 8.230 nan 0.000 0.621 541 D N 0.110 120.259 120.400 -0.419 0.000 2.264 541 D HA 0.482 5.122 4.640 0.000 0.000 0.249 541 D C -0.787 175.289 176.300 -0.373 0.000 1.070 541 D CA 0.401 54.204 54.000 -0.328 0.000 0.912 541 D CB 0.657 41.383 40.800 -0.124 0.000 1.193 541 D HN 0.150 nan 8.370 nan 0.000 0.427 542 F N 1.059 120.991 119.950 -0.029 0.000 2.539 542 F HA 0.261 4.789 4.527 0.000 0.000 0.328 542 F C 0.543 176.317 175.800 -0.043 0.000 1.148 542 F CA -1.399 56.576 58.000 -0.042 0.000 0.940 542 F CB 1.009 39.969 39.000 -0.067 0.000 1.194 542 F HN 0.237 nan 8.300 nan 0.000 0.438 543 S N 2.203 118.011 115.700 0.180 0.000 2.587 543 S HA -0.021 4.449 4.470 0.000 0.000 0.260 543 S C 1.319 175.950 174.600 0.051 0.000 1.353 543 S CA -0.308 57.942 58.200 0.084 0.000 0.995 543 S CB 0.671 63.909 63.200 0.064 0.000 0.912 543 S HN 0.728 nan 8.310 nan 0.000 0.568 544 Q N 0.790 120.608 119.800 0.030 0.000 2.234 544 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 544 Q C 1.658 177.665 176.000 0.012 0.000 0.980 544 Q CA 2.361 58.175 55.803 0.017 0.000 0.869 544 Q CB -1.442 27.306 28.738 0.016 0.000 0.912 544 Q HN 0.908 nan 8.270 nan 0.000 0.436 545 T N 0.896 115.456 114.554 0.011 0.000 2.516 545 T HA -0.204 4.146 4.350 0.000 0.000 0.261 545 T C 1.904 176.594 174.700 -0.017 0.000 1.130 545 T CA 3.142 65.242 62.100 -0.001 0.000 1.193 545 T CB -1.096 67.771 68.868 -0.001 0.000 0.864 545 T HN 0.683 nan 8.240 nan 0.000 0.410 546 T N 1.226 115.755 114.554 -0.041 0.000 2.849 546 T HA -0.069 4.281 4.350 0.000 0.000 0.270 546 T C 1.927 176.592 174.700 -0.059 0.000 1.066 546 T CA 0.752 62.796 62.100 -0.093 0.000 1.130 546 T CB -0.528 68.195 68.868 -0.241 0.000 0.864 546 T HN 0.181 nan 8.240 nan 0.000 0.481 547 I N 1.813 122.363 120.570 -0.033 0.000 2.252 547 I HA -0.064 4.106 4.170 0.000 0.000 0.245 547 I C 2.871 179.012 176.117 0.040 0.000 1.102 547 I CA 1.199 62.488 61.300 -0.018 0.000 1.385 547 I CB -1.533 36.461 38.000 -0.010 0.000 1.064 547 I HN 0.411 nan 8.210 nan 0.000 0.414 548 S N 0.767 116.485 115.700 0.029 0.000 2.368 548 S HA -0.133 4.337 4.470 0.000 0.000 0.224 548 S C 2.211 176.830 174.600 0.031 0.000 1.029 548 S CA 0.939 59.160 58.200 0.035 0.000 0.988 548 S CB -0.059 63.153 63.200 0.019 0.000 0.838 548 S HN 0.339 nan 8.310 nan 0.000 0.462 549 R N -0.625 119.884 120.500 0.015 0.000 2.081 549 R HA -0.056 4.284 4.340 0.000 0.000 0.235 549 R C 2.106 178.403 176.300 -0.005 0.000 1.131 549 R CA 1.788 57.884 56.100 -0.006 0.000 0.960 549 R CB -0.602 29.683 30.300 -0.025 0.000 0.856 549 R HN 0.545 nan 8.270 nan 0.000 0.436 550 F N 2.006 121.871 119.950 -0.142 0.000 2.171 550 F HA -0.171 4.356 4.527 0.000 0.000 0.300 550 F C 1.748 177.447 175.800 -0.169 0.000 1.090 550 F CA 1.570 59.453 58.000 -0.196 0.000 1.293 550 F CB 0.164 38.982 39.000 -0.304 0.000 1.013 550 F HN 0.011 nan 8.300 nan 0.000 0.486 551 E N -0.374 119.890 120.200 0.106 0.000 2.285 551 E HA -0.015 4.335 4.350 0.000 0.000 0.194 551 E C 1.946 178.536 176.600 -0.018 0.000 0.997 551 E CA 0.653 57.094 56.400 0.069 0.000 0.845 551 E CB -0.148 29.632 29.700 0.134 0.000 0.782 551 E HN 0.442 nan 8.360 nan 0.000 0.491 552 A N 0.407 123.207 122.820 -0.033 0.000 2.267 552 A HA 0.159 4.479 4.320 0.000 0.000 0.213 552 A C 0.919 178.457 177.584 -0.078 0.000 1.192 552 A CA -0.007 52.005 52.037 -0.042 0.000 0.851 552 A CB 0.064 19.051 19.000 -0.022 0.000 0.881 552 A HN 0.210 nan 8.150 nan 0.000 0.494 553 L N -1.413 119.727 121.223 -0.138 0.000 4.351 553 L HA -0.235 4.105 4.340 0.000 0.000 0.410 553 L C 0.590 177.394 176.870 -0.109 0.000 1.150 553 L CA 1.035 55.777 54.840 -0.164 0.000 0.961 553 L CB -2.693 39.288 42.059 -0.129 0.000 2.130 553 L HN 0.589 nan 8.230 nan 0.000 0.787 554 N N -0.217 118.431 118.700 -0.086 0.000 2.434 554 N HA 0.205 4.945 4.740 0.000 0.000 0.196 554 N C 0.286 175.761 175.510 -0.057 0.000 1.183 554 N CA -0.006 53.009 53.050 -0.059 0.000 0.849 554 N CB 0.289 38.750 38.487 -0.043 0.000 0.992 554 N HN 0.367 nan 8.380 nan 0.000 0.460 555 L N 0.782 121.960 121.223 -0.075 0.000 2.331 555 L HA 0.243 4.583 4.340 0.000 0.000 0.275 555 L C 0.905 177.754 176.870 -0.035 0.000 1.022 555 L CA -0.756 54.047 54.840 -0.062 0.000 0.812 555 L CB 1.545 43.561 42.059 -0.073 0.000 1.257 555 L HN 0.056 nan 8.230 nan 0.000 0.435 556 S N 0.995 116.686 115.700 -0.015 0.000 2.572 556 S HA -0.071 4.399 4.470 0.000 0.000 0.262 556 S C 0.950 175.597 174.600 0.079 0.000 1.375 556 S CA -0.115 58.103 58.200 0.030 0.000 0.996 556 S CB 0.316 63.529 63.200 0.021 0.000 0.892 556 S HN 0.518 nan 8.310 nan 0.000 0.562 557 F N 2.498 122.421 119.950 -0.045 0.000 2.051 557 F HA 0.001 4.528 4.527 0.000 0.000 0.296 557 F C 2.789 178.573 175.800 -0.028 0.000 1.122 557 F CA 2.360 60.336 58.000 -0.040 0.000 1.201 557 F CB -1.469 37.514 39.000 -0.029 0.000 0.978 557 F HN 0.827 nan 8.300 nan 0.000 0.472 558 K N 0.389 120.726 120.400 -0.104 0.000 2.001 558 K HA -0.308 4.012 4.320 0.000 0.000 0.214 558 K C 2.024 178.526 176.600 -0.164 0.000 1.050 558 K CA 2.117 58.288 56.287 -0.194 0.000 0.934 558 K CB -1.972 30.489 32.500 -0.065 0.000 0.718 558 K HN 0.631 nan 8.250 nan 0.000 0.443 559 N N -0.782 117.863 118.700 -0.092 0.000 2.060 559 N HA -0.198 4.542 4.740 0.000 0.000 0.195 559 N C 2.086 177.552 175.510 -0.073 0.000 1.028 559 N CA 2.028 55.028 53.050 -0.084 0.000 0.861 559 N CB -0.141 38.302 38.487 -0.073 0.000 1.029 559 N HN 0.544 nan 8.380 nan 0.000 0.428 560 M N -0.256 119.298 119.600 -0.076 0.000 2.175 560 M HA -0.122 4.358 4.480 0.000 0.000 0.264 560 M C 1.899 178.204 176.300 0.008 0.000 1.063 560 M CA 1.239 56.513 55.300 -0.043 0.000 1.119 560 M CB -0.003 32.499 32.600 -0.163 0.000 1.377 560 M HN 0.362 nan 8.290 nan 0.000 0.415 561 C N 0.150 119.360 119.300 -0.150 0.000 2.450 561 C HA -0.095 4.365 4.460 0.000 0.000 0.279 561 C C 2.598 177.553 174.990 -0.057 0.000 1.335 561 C CA 1.019 59.949 59.018 -0.148 0.000 1.749 561 C CB -0.900 26.608 27.740 -0.387 0.000 1.963 561 C HN 0.588 nan 8.230 nan 0.000 0.501 562 K N 0.504 120.861 120.400 -0.070 0.000 2.026 562 K HA -0.122 4.198 4.320 0.000 0.000 0.208 562 K C 1.544 178.130 176.600 -0.023 0.000 1.048 562 K CA 1.477 57.733 56.287 -0.050 0.000 0.929 562 K CB -0.140 32.324 32.500 -0.060 0.000 0.713 562 K HN 0.222 nan 8.250 nan 0.000 0.439 563 L N 1.639 122.858 121.223 -0.007 0.000 2.313 563 L HA 0.014 4.354 4.340 0.000 0.000 0.214 563 L C 2.134 178.984 176.870 -0.033 0.000 1.119 563 L CA 1.317 56.115 54.840 -0.069 0.000 0.809 563 L CB -0.671 41.273 42.059 -0.191 0.000 0.933 563 L HN 0.188 nan 8.230 nan 0.000 0.449 564 K N 0.660 121.168 120.400 0.180 0.000 2.034 564 K HA -0.203 4.117 4.320 0.000 0.000 0.214 564 K C -0.508 176.254 176.600 0.269 0.000 1.051 564 K CA 2.131 58.654 56.287 0.393 0.000 0.931 564 K CB -0.963 31.743 32.500 0.344 0.000 0.715 564 K HN 0.248 nan 8.250 nan 0.000 0.446 565 P HA -0.147 nan 4.420 nan 0.000 0.216 565 P C 1.551 178.935 177.300 0.139 0.000 1.153 565 P CA 1.073 64.223 63.100 0.084 0.000 0.844 565 P CB -0.024 31.692 31.700 0.027 0.000 0.787 566 L N -0.522 120.729 121.223 0.045 0.000 2.017 566 L HA -0.122 4.218 4.340 0.000 0.000 0.208 566 L C 2.874 179.970 176.870 0.376 0.000 1.073 566 L CA 1.693 56.570 54.840 0.062 0.000 0.745 566 L CB -1.920 40.010 42.059 -0.215 0.000 0.894 566 L HN -0.107 nan 8.230 nan 0.000 0.432 567 L N -1.244 120.074 121.223 0.158 0.000 2.093 567 L HA -0.190 4.150 4.340 0.000 0.000 0.208 567 L C 2.473 179.705 176.870 0.603 0.000 1.085 567 L CA 0.941 55.889 54.840 0.181 0.000 0.755 567 L CB -0.505 41.140 42.059 -0.690 0.000 0.904 567 L HN 0.354 nan 8.230 nan 0.000 0.435 568 E N 0.222 120.740 120.200 0.529 0.000 2.058 568 E HA -0.279 4.071 4.350 0.000 0.000 0.194 568 E C 2.111 178.903 176.600 0.320 0.000 0.997 568 E CA 1.270 57.922 56.400 0.420 0.000 0.801 568 E CB 0.072 29.823 29.700 0.084 0.000 0.746 568 E HN 0.143 nan 8.360 nan 0.000 0.450 569 K N 0.376 120.964 120.400 0.312 0.000 2.057 569 K HA -0.186 4.134 4.320 0.000 0.000 0.207 569 K C 1.567 178.237 176.600 0.117 0.000 1.049 569 K CA 1.320 57.722 56.287 0.192 0.000 0.931 569 K CB -0.542 32.089 32.500 0.218 0.000 0.714 569 K HN 0.242 nan 8.250 nan 0.000 0.440 570 W N 0.367 121.718 121.300 0.085 0.000 2.355 570 W HA -0.192 4.468 4.660 0.000 0.000 0.309 570 W C 1.679 178.169 176.519 -0.049 0.000 1.206 570 W CA 1.517 58.853 57.345 -0.016 0.000 1.284 570 W CB -0.453 29.031 29.460 0.039 0.000 1.145 570 W HN 0.188 nan 8.180 nan 0.000 0.502 571 L N 1.871 123.290 121.223 0.326 0.000 2.012 571 L HA -0.227 4.113 4.340 0.000 0.000 0.210 571 L C 1.783 178.561 176.870 -0.152 0.000 1.073 571 L CA 2.223 57.104 54.840 0.068 0.000 0.748 571 L CB -1.217 41.049 42.059 0.345 0.000 0.891 571 L HN -0.015 nan 8.230 nan 0.000 0.431 572 N N -0.443 118.234 118.700 -0.039 0.000 2.515 572 N HA -0.114 4.626 4.740 0.000 0.000 0.185 572 N C 1.103 176.520 175.510 -0.154 0.000 1.109 572 N CA 0.797 53.804 53.050 -0.072 0.000 0.903 572 N CB -0.168 38.312 38.487 -0.012 0.000 0.969 572 N HN 0.453 nan 8.380 nan 0.000 0.450 573 D N 0.964 121.206 120.400 -0.263 0.000 2.162 573 D HA 0.077 4.717 4.640 0.000 0.000 0.205 573 D C 0.396 176.479 176.300 -0.362 0.000 0.964 573 D CA 0.282 54.099 54.000 -0.306 0.000 0.847 573 D CB -0.120 40.453 40.800 -0.379 0.000 0.988 573 D HN 0.089 nan 8.370 nan 0.000 0.480 574 A N 1.885 124.371 122.820 -0.557 0.000 2.729 574 A HA 0.134 4.454 4.320 0.000 0.000 0.291 574 A C 0.130 177.570 177.584 -0.241 0.000 1.574 574 A CA -0.047 51.704 52.037 -0.477 0.000 1.194 574 A CB -0.639 17.938 19.000 -0.704 0.000 1.047 574 A HN 0.083 nan 8.150 nan 0.000 0.578 603 K N 1.899 122.308 120.400 0.015 0.000 2.320 603 K HA -0.030 4.290 4.320 0.000 0.000 0.269 603 K C -0.703 175.910 176.600 0.023 0.000 1.182 603 K CA 0.199 56.497 56.287 0.018 0.000 1.190 603 K CB 0.090 32.603 32.500 0.021 0.000 0.850 603 K HN 0.396 nan 8.250 nan 0.000 0.467 604 K N 3.001 123.413 120.400 0.020 0.000 2.561 604 K HA -0.123 4.197 4.320 0.000 0.000 0.280 604 K C 0.077 176.694 176.600 0.027 0.000 0.975 604 K CA 0.408 56.709 56.287 0.023 0.000 1.024 604 K CB 0.322 32.833 32.500 0.018 0.000 0.883 604 K HN 0.512 nan 8.250 nan 0.000 0.496 605 R N 2.333 122.851 120.500 0.031 0.000 2.402 605 R HA -0.019 4.321 4.340 0.000 0.000 0.331 605 R C -0.570 175.748 176.300 0.031 0.000 1.040 605 R CA 0.139 56.259 56.100 0.034 0.000 0.980 605 R CB -0.372 29.948 30.300 0.033 0.000 0.967 605 R HN 0.695 nan 8.270 nan 0.000 0.440 606 T N 1.594 116.168 114.554 0.033 0.000 2.743 606 T HA 0.108 4.458 4.350 0.000 0.000 0.290 606 T C 0.198 174.915 174.700 0.029 0.000 0.908 606 T CA -0.612 61.504 62.100 0.027 0.000 1.092 606 T CB 0.998 69.881 68.868 0.025 0.000 0.882 606 T HN 0.378 nan 8.240 nan 0.000 0.531 607 S N 5.047 120.760 115.700 0.022 0.000 2.498 607 S HA 0.177 4.647 4.470 0.000 0.000 0.281 607 S C 0.843 175.451 174.600 0.013 0.000 1.265 607 S CA -0.726 57.486 58.200 0.021 0.000 1.071 607 S CB -0.197 63.012 63.200 0.015 0.000 0.894 607 S HN 0.570 nan 8.310 nan 0.000 0.491 608 I N 3.477 124.058 120.570 0.019 0.000 2.696 608 I HA 0.190 4.360 4.170 0.000 0.000 0.284 608 I C 0.931 177.042 176.117 -0.010 0.000 1.129 608 I CA -0.114 61.182 61.300 -0.006 0.000 1.410 608 I CB 0.299 38.298 38.000 -0.002 0.000 1.399 608 I HN 0.503 nan 8.210 nan 0.000 0.579 609 E N 3.076 123.259 120.200 -0.028 0.000 2.248 609 E HA 0.222 4.572 4.350 0.000 0.000 0.272 609 E C 1.169 177.754 176.600 -0.025 0.000 1.008 609 E CA -0.216 56.171 56.400 -0.022 0.000 0.856 609 E CB 1.096 30.781 29.700 -0.024 0.000 1.120 609 E HN 0.643 nan 8.360 nan 0.000 0.397 610 T N 0.014 114.559 114.554 -0.015 0.000 2.649 610 T HA -0.279 4.071 4.350 0.000 0.000 0.268 610 T C 1.216 175.902 174.700 -0.022 0.000 1.036 610 T CA 1.935 64.027 62.100 -0.013 0.000 1.157 610 T CB -0.312 68.551 68.868 -0.007 0.000 0.861 610 T HN 0.564 nan 8.240 nan 0.000 0.445 611 N N 2.243 120.927 118.700 -0.027 0.000 2.396 611 N HA -0.042 4.698 4.740 0.000 0.000 0.180 611 N C 2.177 177.655 175.510 -0.053 0.000 1.028 611 N CA 1.481 54.511 53.050 -0.033 0.000 0.893 611 N CB -0.668 37.803 38.487 -0.027 0.000 0.967 611 N HN 0.601 nan 8.380 nan 0.000 0.440 612 I N 2.298 122.828 120.570 -0.068 0.000 2.277 612 I HA -0.065 4.105 4.170 0.000 0.000 0.243 612 I C 2.856 178.874 176.117 -0.166 0.000 1.094 612 I CA 1.385 62.617 61.300 -0.112 0.000 1.393 612 I CB -1.353 36.580 38.000 -0.113 0.000 1.078 612 I HN 0.316 nan 8.210 nan 0.000 0.417 613 R N 1.633 122.057 120.500 -0.126 0.000 2.081 613 R HA -0.117 4.223 4.340 0.000 0.000 0.235 613 R C 2.072 178.324 176.300 -0.079 0.000 1.131 613 R CA 2.195 58.225 56.100 -0.118 0.000 0.960 613 R CB -1.737 28.566 30.300 0.005 0.000 0.856 613 R HN 0.768 nan 8.270 nan 0.000 0.436 614 V N -0.645 119.241 119.914 -0.046 0.000 2.343 614 V HA -0.079 4.041 4.120 0.000 0.000 0.247 614 V C 2.596 178.666 176.094 -0.039 0.000 1.051 614 V CA 1.594 63.882 62.300 -0.020 0.000 1.036 614 V CB -1.106 30.709 31.823 -0.013 0.000 0.654 614 V HN 0.428 nan 8.190 nan 0.000 0.451 615 A N 0.659 123.434 122.820 -0.076 0.000 1.902 615 A HA -0.051 4.269 4.320 0.000 0.000 0.217 615 A C 2.284 179.794 177.584 -0.123 0.000 1.181 615 A CA 2.208 54.195 52.037 -0.084 0.000 0.623 615 A CB -0.670 18.271 19.000 -0.097 0.000 0.818 615 A HN 0.588 nan 8.150 nan 0.000 0.443 616 L N -1.292 119.786 121.223 -0.243 0.000 2.027 616 L HA -0.169 4.171 4.340 0.000 0.000 0.206 616 L C 2.653 179.449 176.870 -0.124 0.000 1.074 616 L CA 1.562 56.136 54.840 -0.444 0.000 0.745 616 L CB -0.491 40.884 42.059 -1.139 0.000 0.898 616 L HN 0.318 nan 8.230 nan 0.000 0.433 617 E N 0.638 120.866 120.200 0.046 0.000 2.085 617 E HA -0.246 4.104 4.350 0.000 0.000 0.194 617 E C 2.404 179.115 176.600 0.186 0.000 0.994 617 E CA 2.061 58.587 56.400 0.211 0.000 0.801 617 E CB -0.230 29.551 29.700 0.135 0.000 0.743 617 E HN 0.363 nan 8.360 nan 0.000 0.453 618 K N 0.276 120.727 120.400 0.085 0.000 2.020 618 K HA -0.223 4.097 4.320 0.000 0.000 0.212 618 K C 2.259 178.910 176.600 0.085 0.000 1.050 618 K CA 2.235 58.563 56.287 0.068 0.000 0.929 618 K CB -1.642 30.875 32.500 0.028 0.000 0.714 618 K HN 0.378 nan 8.250 nan 0.000 0.443 619 S N -0.559 115.187 115.700 0.077 0.000 2.402 619 S HA -0.059 4.411 4.470 0.000 0.000 0.229 619 S C 2.021 176.709 174.600 0.147 0.000 1.021 619 S CA 1.231 59.492 58.200 0.101 0.000 0.974 619 S CB -0.549 62.702 63.200 0.085 0.000 0.800 619 S HN 0.561 nan 8.310 nan 0.000 0.484 620 F N 2.403 122.357 119.950 0.006 0.000 2.060 620 F HA 0.144 4.671 4.527 -0.000 0.000 0.295 620 F C 1.867 177.683 175.800 0.027 0.000 1.120 620 F CA 1.361 59.337 58.000 -0.042 0.000 1.205 620 F CB -0.265 38.765 39.000 0.050 0.000 0.986 620 F HN 0.100 nan 8.300 nan 0.000 0.470 621 L N 0.293 121.592 121.223 0.126 0.000 2.622 621 L HA -0.101 4.239 4.340 0.000 0.000 0.233 621 L C 2.181 179.041 176.870 -0.017 0.000 1.156 621 L CA 0.897 55.744 54.840 0.012 0.000 0.866 621 L CB -0.663 41.472 42.059 0.127 0.000 0.980 621 L HN 0.364 nan 8.230 nan 0.000 0.448 622 E N 0.653 120.860 120.200 0.011 0.000 2.112 622 E HA -0.125 4.225 4.350 0.000 0.000 0.190 622 E C 0.332 176.933 176.600 0.002 0.000 0.979 622 E CA 0.500 56.913 56.400 0.022 0.000 0.814 622 E CB 0.470 30.203 29.700 0.054 0.000 0.762 622 E HN 0.368 nan 8.360 nan 0.000 0.460 623 N N -0.959 117.734 118.700 -0.013 0.000 3.993 623 N HA -0.072 4.668 4.740 0.000 0.000 0.204 623 N C -1.092 174.437 175.510 0.032 0.000 1.071 623 N CA -0.212 52.832 53.050 -0.010 0.000 1.076 623 N CB 0.882 39.395 38.487 0.043 0.000 1.644 623 N HN 0.041 nan 8.380 nan 0.000 0.650 624 Q N -0.297 119.468 119.800 -0.058 0.000 2.219 624 Q HA 0.385 4.725 4.340 0.000 0.000 0.209 624 Q C 0.219 176.393 176.000 0.289 0.000 0.854 624 Q CA -0.151 55.715 55.803 0.104 0.000 0.960 624 Q CB 0.336 28.790 28.738 -0.474 0.000 1.116 624 Q HN 0.523 nan 8.270 nan 0.000 0.500 628 S N 0.145 115.815 115.700 -0.051 0.000 2.469 628 S HA -0.061 4.410 4.470 0.000 0.000 0.238 628 S C 2.121 176.709 174.600 -0.020 0.000 0.998 628 S CA 2.337 60.518 58.200 -0.032 0.000 0.957 628 S CB -0.497 62.690 63.200 -0.021 0.000 0.764 628 S HN 0.767 nan 8.310 nan 0.000 0.514 629 E N 0.553 120.741 120.200 -0.020 0.000 2.150 629 E HA -0.006 4.344 4.350 0.000 0.000 0.193 629 E C 0.962 177.559 176.600 -0.005 0.000 0.985 629 E CA 1.225 57.619 56.400 -0.010 0.000 0.814 629 E CB -0.421 29.273 29.700 -0.011 0.000 0.752 629 E HN 0.793 nan 8.360 nan 0.000 0.466 630 E N -2.969 117.224 120.200 -0.011 0.000 2.561 630 E HA 0.605 4.955 4.350 0.000 0.000 0.254 630 E C 1.212 177.818 176.600 0.010 0.000 1.213 630 E CA 0.728 57.131 56.400 0.005 0.000 0.995 630 E CB 1.004 30.705 29.700 0.001 0.000 1.233 630 E HN 1.026 nan 8.360 nan 0.000 0.556 631 I N -1.364 119.236 120.570 0.049 0.000 5.405 631 I HA -0.322 3.848 4.170 0.000 0.000 0.184 631 I C 1.286 177.433 176.117 0.049 0.000 1.786 631 I CA 2.470 63.816 61.300 0.077 0.000 1.490 631 I CB -3.156 34.877 38.000 0.055 0.000 3.212 631 I HN 0.606 nan 8.210 nan 0.000 0.244 632 T N -4.052 110.521 114.554 0.031 0.000 3.098 632 T HA 0.309 4.659 4.350 0.000 0.000 0.246 632 T C 1.759 176.469 174.700 0.017 0.000 0.983 632 T CA 1.100 63.212 62.100 0.020 0.000 1.094 632 T CB -0.264 68.612 68.868 0.012 0.000 1.035 632 T HN 0.866 nan 8.240 nan 0.000 0.456 633 M N 1.114 120.725 119.600 0.018 0.000 2.279 633 M HA 0.155 4.635 4.480 0.000 0.000 0.264 633 M C 2.075 178.383 176.300 0.014 0.000 1.062 633 M CA 1.567 56.876 55.300 0.015 0.000 1.099 633 M CB -0.848 31.763 32.600 0.017 0.000 1.394 633 M HN 0.228 nan 8.290 nan 0.000 0.426 634 I N -0.024 120.561 120.570 0.024 0.000 2.480 634 I HA -0.058 4.112 4.170 0.000 0.000 0.251 634 I C 2.801 178.918 176.117 0.000 0.000 1.124 634 I CA 0.614 61.925 61.300 0.019 0.000 1.444 634 I CB -0.607 37.425 38.000 0.054 0.000 1.098 634 I HN 0.190 nan 8.210 nan 0.000 0.428 635 A N 0.723 123.550 122.820 0.011 0.000 1.845 635 A HA -0.280 4.040 4.320 0.000 0.000 0.215 635 A C 2.186 179.766 177.584 -0.007 0.000 1.195 635 A CA 2.087 54.126 52.037 0.002 0.000 0.616 635 A CB -0.831 18.179 19.000 0.016 0.000 0.832 635 A HN 0.456 nan 8.150 nan 0.000 0.443 636 D N -1.335 119.064 120.400 -0.002 0.000 2.263 636 D HA -0.178 4.462 4.640 0.000 0.000 0.208 636 D C 1.931 178.225 176.300 -0.009 0.000 0.971 636 D CA 1.360 55.358 54.000 -0.004 0.000 0.867 636 D CB 0.001 40.801 40.800 -0.000 0.000 0.929 636 D HN 0.402 nan 8.370 nan 0.000 0.492 637 Q N -0.104 119.689 119.800 -0.011 0.000 2.135 637 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 637 Q C 1.841 177.826 176.000 -0.025 0.000 0.981 637 Q CA 1.271 57.064 55.803 -0.016 0.000 0.856 637 Q CB -0.054 28.674 28.738 -0.017 0.000 0.902 637 Q HN 0.283 nan 8.270 nan 0.000 0.425 638 L N -0.719 120.484 121.223 -0.034 0.000 2.590 638 L HA 0.231 4.571 4.340 0.000 0.000 0.227 638 L C 0.068 176.919 176.870 -0.032 0.000 1.099 638 L CA 0.511 55.326 54.840 -0.042 0.000 0.872 638 L CB -0.177 41.841 42.059 -0.067 0.000 1.088 638 L HN 0.256 nan 8.230 nan 0.000 0.479 639 N N -2.180 116.506 118.700 -0.023 0.000 2.776 639 N HA -0.225 4.515 4.740 0.000 0.000 0.250 639 N C 0.989 176.488 175.510 -0.017 0.000 1.112 639 N CA 0.413 53.453 53.050 -0.016 0.000 0.733 639 N CB -0.473 38.006 38.487 -0.014 0.000 1.097 639 N HN 0.142 nan 8.380 nan 0.000 0.558 640 M N 0.089 119.675 119.600 -0.024 0.000 2.112 640 M HA 0.253 4.733 4.480 0.000 0.000 0.246 640 M C 0.977 177.270 176.300 -0.010 0.000 1.140 640 M CA 1.659 56.946 55.300 -0.023 0.000 1.133 640 M CB -0.727 31.849 32.600 -0.040 0.000 1.222 640 M HN 0.310 nan 8.290 nan 0.000 0.434 641 E N -1.676 118.520 120.200 -0.006 0.000 2.435 641 E HA 0.135 4.485 4.350 0.000 0.000 0.277 641 E C -0.445 176.163 176.600 0.013 0.000 1.106 641 E CA -0.301 56.102 56.400 0.006 0.000 0.868 641 E CB 1.268 30.975 29.700 0.012 0.000 1.454 641 E HN -0.034 nan 8.360 nan 0.000 0.452 642 K N 0.727 121.138 120.400 0.019 0.000 2.141 642 K HA 0.003 4.323 4.320 0.000 0.000 0.202 642 K C 1.697 178.322 176.600 0.042 0.000 1.045 642 K CA 2.094 58.397 56.287 0.027 0.000 0.971 642 K CB -0.052 32.461 32.500 0.021 0.000 0.795 642 K HN 0.454 nan 8.250 nan 0.000 0.459 643 E N -0.056 120.169 120.200 0.041 0.000 2.076 643 E HA -0.091 4.259 4.350 0.000 0.000 0.190 643 E C 1.795 178.440 176.600 0.076 0.000 0.979 643 E CA 1.144 57.577 56.400 0.054 0.000 0.807 643 E CB -0.756 28.970 29.700 0.043 0.000 0.761 643 E HN -0.008 nan 8.360 nan 0.000 0.454 644 V N 0.016 119.970 119.914 0.066 0.000 2.828 644 V HA -0.185 3.935 4.120 0.000 0.000 0.260 644 V C 1.768 177.935 176.094 0.122 0.000 1.101 644 V CA 1.428 63.778 62.300 0.083 0.000 1.123 644 V CB -0.332 31.523 31.823 0.055 0.000 0.704 644 V HN 0.342 nan 8.190 nan 0.000 0.493 645 I N 0.646 121.283 120.570 0.111 0.000 2.494 645 I HA -0.037 4.133 4.170 0.000 0.000 0.250 645 I C 2.551 178.832 176.117 0.274 0.000 1.112 645 I CA 1.697 63.086 61.300 0.148 0.000 1.438 645 I CB -0.532 37.517 38.000 0.081 0.000 1.111 645 I HN 0.449 nan 8.210 nan 0.000 0.431 646 R N -0.170 120.452 120.500 0.203 0.000 2.152 646 R HA -0.068 4.272 4.340 0.000 0.000 0.232 646 R C 1.787 178.235 176.300 0.246 0.000 1.117 646 R CA 1.331 57.554 56.100 0.206 0.000 0.981 646 R CB -1.300 29.061 30.300 0.102 0.000 0.870 646 R HN 0.153 nan 8.270 nan 0.000 0.451 647 V N 0.507 120.553 119.914 0.219 0.000 2.244 647 V HA -0.195 3.925 4.120 0.000 0.000 0.244 647 V C 2.179 178.422 176.094 0.249 0.000 1.042 647 V CA 1.882 64.296 62.300 0.190 0.000 1.006 647 V CB -0.802 31.108 31.823 0.145 0.000 0.641 647 V HN 0.536 nan 8.190 nan 0.000 0.446 648 W N 0.109 121.458 121.300 0.082 0.000 2.304 648 W HA -0.317 4.343 4.660 -0.000 0.000 0.315 648 W C 2.265 178.825 176.519 0.068 0.000 1.233 648 W CA 2.060 59.426 57.345 0.036 0.000 1.261 648 W CB -0.477 28.984 29.460 0.001 0.000 1.150 648 W HN 0.256 nan 8.180 nan 0.000 0.494 649 F N 0.525 120.764 119.950 0.482 0.000 2.095 649 F HA -0.262 4.265 4.527 0.000 0.000 0.298 649 F C 2.587 178.440 175.800 0.088 0.000 1.104 649 F CA 2.064 60.275 58.000 0.352 0.000 1.232 649 F CB -1.247 37.989 39.000 0.393 0.000 0.987 649 F HN -0.107 nan 8.300 nan 0.000 0.475 650 C N 0.242 119.743 119.300 0.336 0.000 2.425 650 C HA -0.179 4.281 4.460 0.000 0.000 0.277 650 C C 2.362 177.385 174.990 0.055 0.000 1.280 650 C CA 1.340 60.462 59.018 0.173 0.000 1.744 650 C CB -1.278 26.533 27.740 0.118 0.000 1.989 650 C HN 0.450 nan 8.230 nan 0.000 0.491 651 N N -0.023 118.657 118.700 -0.033 0.000 2.467 651 N HA 0.001 4.741 4.740 0.000 0.000 0.184 651 N C 1.745 177.081 175.510 -0.290 0.000 1.106 651 N CA 0.489 53.462 53.050 -0.129 0.000 0.892 651 N CB -0.197 38.218 38.487 -0.119 0.000 0.969 651 N HN 0.401 nan 8.380 nan 0.000 0.454 652 R N 0.406 120.639 120.500 -0.445 0.000 2.175 652 R HA 0.265 4.605 4.340 0.000 0.000 0.202 652 R C 2.012 178.158 176.300 -0.256 0.000 1.018 652 R CA 0.487 56.140 56.100 -0.745 0.000 1.029 652 R CB 0.073 29.348 30.300 -1.709 0.000 0.959 652 R HN 0.056 nan 8.270 nan 0.000 0.480 653 R N -0.261 120.282 120.500 0.072 0.000 2.075 653 R HA -0.045 4.295 4.340 0.000 0.000 0.226 653 R C 1.968 178.325 176.300 0.094 0.000 1.114 653 R CA 1.456 57.703 56.100 0.245 0.000 0.972 653 R CB -0.006 30.465 30.300 0.285 0.000 0.869 653 R HN 0.218 nan 8.270 nan 0.000 0.437 654 Q N 0.525 120.342 119.800 0.029 0.000 2.224 654 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 654 Q C 1.845 177.828 176.000 -0.028 0.000 0.970 654 Q CA 1.519 57.322 55.803 0.001 0.000 0.865 654 Q CB 0.142 28.873 28.738 -0.013 0.000 0.922 654 Q HN 0.162 nan 8.270 nan 0.000 0.445 655 K N 0.089 120.444 120.400 -0.074 0.000 2.186 655 K HA -0.167 4.153 4.320 0.000 0.000 0.202 655 K C 1.772 178.340 176.600 -0.054 0.000 1.052 655 K CA 1.191 57.420 56.287 -0.098 0.000 0.965 655 K CB 0.107 32.489 32.500 -0.195 0.000 0.746 655 K HN 0.042 nan 8.250 nan 0.000 0.457 656 E N 1.377 121.575 120.200 -0.003 0.000 2.209 656 E HA -0.158 4.192 4.350 0.000 0.000 0.196 656 E C 1.156 177.773 176.600 0.028 0.000 0.993 656 E CA 1.475 57.906 56.400 0.051 0.000 0.819 656 E CB 0.139 29.935 29.700 0.159 0.000 0.745 656 E HN 0.234 nan 8.360 nan 0.000 0.477 657 K N -0.454 119.957 120.400 0.019 0.000 2.504 657 K HA 0.024 4.344 4.320 0.000 0.000 0.195 657 K C 1.825 178.425 176.600 -0.001 0.000 1.036 657 K CA 0.532 56.826 56.287 0.011 0.000 0.984 657 K CB 0.179 32.685 32.500 0.010 0.000 0.788 657 K HN 0.084 nan 8.250 nan 0.000 0.488 658 R N -0.437 120.057 120.500 -0.011 0.000 2.167 658 R HA 0.121 4.461 4.340 0.000 0.000 0.201 658 R C 1.737 178.027 176.300 -0.016 0.000 1.024 658 R CA 0.258 56.347 56.100 -0.017 0.000 1.053 658 R CB 0.013 30.297 30.300 -0.028 0.000 0.987 658 R HN 0.005 nan 8.270 nan 0.000 0.493 659 I N 1.138 121.698 120.570 -0.017 0.000 2.333 659 I HA -0.074 4.096 4.170 0.000 0.000 0.246 659 I C 0.554 176.668 176.117 -0.004 0.000 1.106 659 I CA 0.950 62.242 61.300 -0.014 0.000 1.411 659 I CB -0.234 37.755 38.000 -0.018 0.000 1.082 659 I HN 0.045 nan 8.210 nan 0.000 0.420 660 N N -0.701 118.001 118.700 0.003 0.000 2.319 660 N HA 0.553 5.293 4.740 0.000 0.000 0.305 660 N C -2.191 173.322 175.510 0.006 0.000 1.103 660 N CA -0.607 52.448 53.050 0.007 0.000 0.815 660 N CB 1.101 39.597 38.487 0.015 0.000 1.288 660 N HN 0.011 nan 8.380 nan 0.000 0.493 661 P HA 0.000 nan 4.420 nan 0.000 0.216 661 P CA 0.000 63.102 63.100 0.003 0.000 0.800 661 P CB 0.000 31.703 31.700 0.006 0.000 0.726