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 1rld_1_T DATA FIRST_RESID 501 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVEEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.322 176.300 0.036 0.000 1.140 501 M CA 0.000 55.316 55.300 0.027 0.000 0.988 501 M CB 0.000 32.613 32.600 0.022 0.000 1.302 502 Q N 2.213 122.043 119.800 0.050 0.000 2.193 502 Q HA 0.763 5.101 4.340 -0.004 0.000 0.246 502 Q C -0.961 175.092 176.000 0.089 0.000 0.959 502 Q CA -0.580 55.264 55.803 0.067 0.000 0.904 502 Q CB 2.388 31.177 28.738 0.086 0.000 1.238 502 Q HN 0.691 nan 8.270 nan 0.000 0.469 503 V N 0.882 120.853 119.914 0.094 0.000 2.547 503 V HA 0.393 4.511 4.120 -0.004 0.000 0.299 503 V C -0.545 175.655 176.094 0.177 0.000 1.040 503 V CA -1.001 61.366 62.300 0.112 0.000 0.913 503 V CB 1.942 33.800 31.823 0.058 0.000 0.992 503 V HN 0.659 nan 8.190 nan 0.000 0.449 504 W N 5.392 126.700 121.300 0.014 0.000 2.520 504 W HA 0.524 5.181 4.660 -0.004 0.000 0.323 504 W C -2.762 173.762 176.519 0.009 0.000 1.062 504 W CA -2.404 54.952 57.345 0.019 0.000 1.215 504 W CB 2.039 31.521 29.460 0.037 0.000 1.340 504 W HN 0.410 nan 8.180 nan 0.000 0.516 505 P HA 0.118 nan 4.420 nan 0.000 0.276 505 P C -1.675 175.387 177.300 -0.397 0.000 1.243 505 P CA -0.732 62.080 63.100 -0.480 0.000 0.768 505 P CB 0.859 32.243 31.700 -0.526 0.000 0.856 506 P HA -0.055 nan 4.420 nan 0.000 0.221 506 P C 0.262 177.481 177.300 -0.135 0.000 1.150 506 P CA 1.022 64.058 63.100 -0.106 0.000 0.800 506 P CB 0.232 31.900 31.700 -0.053 0.000 0.787 507 I N -3.600 116.873 120.570 -0.162 0.000 2.437 507 I HA 0.412 4.580 4.170 -0.004 0.000 0.298 507 I C -0.106 175.888 176.117 -0.204 0.000 0.984 507 I CA -0.965 60.243 61.300 -0.153 0.000 1.214 507 I CB 0.675 38.603 38.000 -0.119 0.000 1.365 507 I HN -0.276 nan 8.210 nan 0.000 0.469 508 N N 2.539 121.131 118.700 -0.181 0.000 2.747 508 N HA -0.157 4.581 4.740 -0.004 0.000 0.249 508 N C -0.410 174.974 175.510 -0.209 0.000 1.107 508 N CA 0.665 53.608 53.050 -0.179 0.000 0.707 508 N CB -0.888 37.500 38.487 -0.165 0.000 1.054 508 N HN 0.638 nan 8.380 nan 0.000 0.555 509 K N 0.525 120.776 120.400 -0.249 0.000 3.109 509 K HA 0.161 4.479 4.320 -0.004 0.000 0.214 509 K C 0.218 176.731 176.600 -0.145 0.000 1.196 509 K CA -0.267 55.873 56.287 -0.244 0.000 1.115 509 K CB 0.520 32.742 32.500 -0.462 0.000 1.103 509 K HN 0.075 nan 8.250 nan 0.000 0.467 510 K N 1.468 121.762 120.400 -0.176 0.000 2.448 510 K HA 0.090 4.408 4.320 -0.004 0.000 0.278 510 K C 0.425 176.829 176.600 -0.327 0.000 1.009 510 K CA 0.121 56.221 56.287 -0.311 0.000 0.995 510 K CB 0.717 32.942 32.500 -0.458 0.000 0.917 510 K HN -0.076 nan 8.250 nan 0.000 0.481 511 K N 2.274 122.481 120.400 -0.322 0.000 2.267 511 K HA 0.310 4.627 4.320 -0.004 0.000 0.246 511 K C -0.173 176.173 176.600 -0.424 0.000 0.954 511 K CA -0.687 55.413 56.287 -0.311 0.000 0.824 511 K CB 1.098 33.575 32.500 -0.038 0.000 1.167 511 K HN 0.430 nan 8.250 nan 0.000 0.431 512 Y N 0.936 121.346 120.300 0.183 0.000 2.669 512 Y HA 0.168 4.716 4.550 -0.004 0.000 0.302 512 Y C 0.624 176.560 175.900 0.060 0.000 1.000 512 Y CA -0.544 57.616 58.100 0.100 0.000 1.222 512 Y CB 0.205 38.730 38.460 0.108 0.000 1.209 512 Y HN 0.594 nan 8.280 nan 0.000 0.571 513 E N -0.837 119.459 120.200 0.160 0.000 3.259 513 E HA -0.237 4.110 4.350 -0.004 0.000 0.332 513 E C -0.152 176.545 176.600 0.161 0.000 1.477 513 E CA 1.355 57.829 56.400 0.123 0.000 1.742 513 E CB -1.060 28.653 29.700 0.022 0.000 1.842 513 E HN 0.344 nan 8.360 nan 0.000 0.499 514 T N 2.030 116.651 114.554 0.112 0.000 2.908 514 T HA 0.253 4.601 4.350 -0.004 0.000 0.301 514 T C 1.288 176.093 174.700 0.176 0.000 1.019 514 T CA 1.137 63.311 62.100 0.123 0.000 1.152 514 T CB -0.159 68.761 68.868 0.087 0.000 0.966 514 T HN 0.425 nan 8.240 nan 0.000 0.540 515 L N 1.861 123.170 121.223 0.145 0.000 4.937 515 L HA -0.251 4.087 4.340 -0.004 0.000 0.422 515 L C 1.818 178.790 176.870 0.171 0.000 1.059 515 L CA 0.886 55.798 54.840 0.120 0.000 1.111 515 L CB -2.212 39.876 42.059 0.048 0.000 2.033 515 L HN 0.796 nan 8.230 nan 0.000 0.708 516 S N -2.208 113.638 115.700 0.243 0.000 2.593 516 S HA 0.090 4.557 4.470 -0.004 0.000 0.217 516 S C 0.921 175.627 174.600 0.176 0.000 0.966 516 S CA 0.194 58.543 58.200 0.249 0.000 0.914 516 S CB -0.129 63.269 63.200 0.330 0.000 0.776 516 S HN 0.510 nan 8.310 nan 0.000 0.523 517 Y N 1.447 121.814 120.300 0.112 0.000 2.571 517 Y HA 0.531 5.079 4.550 -0.004 0.000 0.275 517 Y C 0.531 176.473 175.900 0.070 0.000 1.179 517 Y CA -0.840 57.316 58.100 0.094 0.000 1.242 517 Y CB 0.008 38.471 38.460 0.006 0.000 1.126 517 Y HN 0.233 nan 8.280 nan 0.000 0.524 518 L N 0.326 121.658 121.223 0.181 0.000 2.365 518 L HA 0.459 4.796 4.340 -0.004 0.000 0.267 518 L C -1.894 175.035 176.870 0.099 0.000 1.033 518 L CA -2.214 52.694 54.840 0.113 0.000 0.802 518 L CB 0.626 42.731 42.059 0.076 0.000 1.267 518 L HN -0.077 nan 8.230 nan 0.000 0.457 519 P HA 0.015 nan 4.420 nan 0.000 0.270 519 P C -1.329 176.007 177.300 0.060 0.000 1.227 519 P CA -0.233 62.906 63.100 0.065 0.000 0.788 519 P CB 0.289 32.017 31.700 0.047 0.000 0.926 520 D N 0.036 120.473 120.400 0.061 0.000 2.424 520 D HA 0.115 4.753 4.640 -0.004 0.000 0.244 520 D C -0.079 176.239 176.300 0.030 0.000 1.134 520 D CA 0.114 54.149 54.000 0.058 0.000 0.881 520 D CB 0.019 40.859 40.800 0.067 0.000 1.191 520 D HN 0.179 nan 8.370 nan 0.000 0.445 521 L N 1.967 123.197 121.223 0.010 0.000 2.453 521 L HA 0.169 4.507 4.340 -0.004 0.000 0.272 521 L C 0.853 177.718 176.870 -0.009 0.000 1.182 521 L CA -0.494 54.332 54.840 -0.024 0.000 0.858 521 L CB 0.225 42.235 42.059 -0.082 0.000 1.120 521 L HN 0.408 nan 8.230 nan 0.000 0.474 522 S N 1.240 116.932 115.700 -0.013 0.000 2.617 522 S HA 0.135 4.603 4.470 -0.004 0.000 0.269 522 S C 0.650 175.244 174.600 -0.011 0.000 1.292 522 S CA -0.809 57.388 58.200 -0.006 0.000 1.010 522 S CB 1.453 64.649 63.200 -0.006 0.000 0.944 522 S HN 0.570 nan 8.310 nan 0.000 0.536 523 Q N 0.571 120.368 119.800 -0.005 0.000 2.376 523 Q HA -0.144 4.194 4.340 -0.004 0.000 0.211 523 Q C 1.931 177.929 176.000 -0.003 0.000 0.986 523 Q CA 1.667 57.469 55.803 -0.002 0.000 0.886 523 Q CB -0.341 28.396 28.738 -0.002 0.000 0.927 523 Q HN 0.876 nan 8.270 nan 0.000 0.457 524 E N 0.148 120.343 120.200 -0.008 0.000 2.016 524 E HA -0.196 4.152 4.350 -0.004 0.000 0.190 524 E C 1.606 178.193 176.600 -0.022 0.000 0.985 524 E CA 1.072 57.467 56.400 -0.009 0.000 0.802 524 E CB 0.076 29.771 29.700 -0.008 0.000 0.762 524 E HN 0.473 nan 8.360 nan 0.000 0.448 525 Q N 0.087 119.865 119.800 -0.037 0.000 2.084 525 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 525 Q C 2.435 178.370 176.000 -0.108 0.000 0.978 525 Q CA 1.319 57.081 55.803 -0.068 0.000 0.844 525 Q CB -0.068 28.628 28.738 -0.070 0.000 0.898 525 Q HN 0.193 nan 8.270 nan 0.000 0.426 526 L N -0.017 121.147 121.223 -0.099 0.000 2.042 526 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 526 L C 2.143 178.993 176.870 -0.032 0.000 1.076 526 L CA 1.264 56.036 54.840 -0.114 0.000 0.749 526 L CB -0.621 41.432 42.059 -0.009 0.000 0.893 526 L HN 0.237 nan 8.230 nan 0.000 0.432 527 L N -1.361 119.864 121.223 0.002 0.000 2.056 527 L HA -0.165 4.172 4.340 -0.004 0.000 0.207 527 L C 2.550 179.446 176.870 0.044 0.000 1.078 527 L CA 1.562 56.425 54.840 0.038 0.000 0.749 527 L CB -0.553 41.524 42.059 0.029 0.000 0.901 527 L HN 0.189 nan 8.230 nan 0.000 0.433 528 S N -0.538 115.170 115.700 0.012 0.000 2.368 528 S HA -0.162 4.305 4.470 -0.004 0.000 0.225 528 S C 1.767 176.401 174.600 0.057 0.000 1.030 528 S CA 1.191 59.406 58.200 0.024 0.000 0.999 528 S CB -0.334 62.861 63.200 -0.010 0.000 0.844 528 S HN 0.476 nan 8.310 nan 0.000 0.459 529 E N 1.117 121.316 120.200 -0.002 0.000 2.038 529 E HA -0.093 4.255 4.350 -0.004 0.000 0.195 529 E C 2.325 179.105 176.600 0.300 0.000 1.000 529 E CA 0.959 57.385 56.400 0.044 0.000 0.803 529 E CB -0.813 28.657 29.700 -0.384 0.000 0.750 529 E HN 0.377 nan 8.360 nan 0.000 0.448 530 V N 1.074 121.159 119.914 0.284 0.000 2.490 530 V HA -0.206 3.912 4.120 -0.004 0.000 0.250 530 V C 2.197 178.416 176.094 0.208 0.000 1.061 530 V CA 1.754 64.237 62.300 0.305 0.000 1.064 530 V CB -0.451 31.517 31.823 0.242 0.000 0.670 530 V HN 0.167 nan 8.190 nan 0.000 0.461 531 E N -1.071 119.228 120.200 0.164 0.000 2.216 531 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 531 E C 1.918 178.598 176.600 0.133 0.000 0.988 531 E CA 0.624 57.093 56.400 0.115 0.000 0.834 531 E CB -0.190 29.559 29.700 0.082 0.000 0.772 531 E HN 0.758 nan 8.360 nan 0.000 0.479 532 Y N 0.460 120.788 120.300 0.046 0.000 2.184 532 Y HA -0.139 4.409 4.550 -0.004 0.000 0.290 532 Y C 1.839 177.726 175.900 -0.022 0.000 1.129 532 Y CA 1.325 59.435 58.100 0.016 0.000 1.144 532 Y CB -0.283 38.216 38.460 0.065 0.000 0.995 532 Y HN 0.032 nan 8.280 nan 0.000 0.513 533 L N -0.131 121.208 121.223 0.194 0.000 1.978 533 L HA -0.314 4.024 4.340 -0.004 0.000 0.218 533 L C 2.425 179.237 176.870 -0.097 0.000 1.075 533 L CA 2.137 57.110 54.840 0.222 0.000 0.767 533 L CB -0.655 41.628 42.059 0.372 0.000 0.890 533 L HN 0.391 nan 8.230 nan 0.000 0.434 534 L N -0.034 121.181 121.223 -0.014 0.000 2.079 534 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 534 L C 2.621 179.379 176.870 -0.188 0.000 1.081 534 L CA 1.816 56.620 54.840 -0.060 0.000 0.752 534 L CB -0.581 41.486 42.059 0.013 0.000 0.896 534 L HN 0.426 nan 8.230 nan 0.000 0.433 535 K N -0.841 119.414 120.400 -0.242 0.000 2.486 535 K HA -0.055 4.263 4.320 -0.004 0.000 0.194 535 K C 0.926 177.253 176.600 -0.456 0.000 1.033 535 K CA 1.103 57.232 56.287 -0.263 0.000 1.004 535 K CB -0.173 32.235 32.500 -0.154 0.000 0.798 535 K HN 0.280 nan 8.250 nan 0.000 0.495 536 N N 0.396 118.604 118.700 -0.820 0.000 2.325 536 N HA 0.084 4.822 4.740 -0.004 0.000 0.182 536 N C 0.533 175.472 175.510 -0.951 0.000 1.088 536 N CA 0.812 53.194 53.050 -1.113 0.000 0.879 536 N CB 1.265 38.439 38.487 -2.188 0.000 0.983 536 N HN 0.461 nan 8.380 nan 0.000 0.471 537 G N -1.123 107.297 108.800 -0.634 0.000 2.143 537 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.175 537 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.175 537 G C -0.979 173.910 174.900 -0.019 0.000 1.004 537 G CA -0.687 44.254 45.100 -0.265 0.000 0.671 537 G HN 0.070 nan 8.290 nan 0.000 0.512 538 W N 0.742 122.033 121.300 -0.014 0.000 2.391 538 W HA 0.651 5.309 4.660 -0.003 0.000 0.311 538 W C 0.357 176.888 176.519 0.020 0.000 1.087 538 W CA -1.732 55.619 57.345 0.011 0.000 1.209 538 W CB 1.152 30.597 29.460 -0.025 0.000 1.273 538 W HN 0.044 nan 8.180 nan 0.000 0.482 539 V N 6.728 126.811 119.914 0.282 0.000 2.450 539 V HA 0.030 4.148 4.120 -0.004 0.000 0.281 539 V C -1.426 174.701 176.094 0.054 0.000 1.019 539 V CA -1.074 61.314 62.300 0.146 0.000 1.062 539 V CB -0.019 31.872 31.823 0.113 0.000 0.979 539 V HN 0.217 nan 8.190 nan 0.000 0.477 540 P HA 0.392 nan 4.420 nan 0.000 0.277 540 P C -0.607 176.652 177.300 -0.069 0.000 1.240 540 P CA -0.366 62.709 63.100 -0.042 0.000 0.798 540 P CB 1.581 33.295 31.700 0.024 0.000 0.979 541 C N 2.335 121.568 119.300 -0.112 0.000 3.288 541 C HA 0.678 5.136 4.460 -0.004 0.000 0.318 541 C C -1.813 173.182 174.990 0.010 0.000 1.356 541 C CA -0.422 58.585 59.018 -0.018 0.000 1.359 541 C CB 0.915 28.653 27.740 -0.004 0.000 1.688 541 C HN 0.398 nan 8.230 nan 0.000 0.467 542 L N 3.189 124.512 121.223 0.167 0.000 2.365 542 L HA 0.650 4.987 4.340 -0.004 0.000 0.273 542 L C -0.065 176.990 176.870 0.309 0.000 1.000 542 L CA 0.156 55.125 54.840 0.215 0.000 0.819 542 L CB 1.691 43.930 42.059 0.300 0.000 1.284 542 L HN 0.642 nan 8.230 nan 0.000 0.418 543 E N 2.573 122.941 120.200 0.279 0.000 2.227 543 E HA 0.623 4.971 4.350 -0.004 0.000 0.268 543 E C -1.533 175.401 176.600 0.557 0.000 0.907 543 E CA -0.606 56.004 56.400 0.350 0.000 0.786 543 E CB 2.715 32.554 29.700 0.233 0.000 1.191 543 E HN 0.389 nan 8.360 nan 0.000 0.411 544 F N -0.338 119.823 119.950 0.352 0.000 2.561 544 F HA 0.596 5.121 4.527 -0.003 0.000 0.313 544 F C -0.678 175.003 175.800 -0.199 0.000 1.126 544 F CA -1.153 56.925 58.000 0.129 0.000 0.918 544 F CB 1.538 40.546 39.000 0.014 0.000 1.199 544 F HN 0.129 nan 8.300 nan 0.000 0.444 545 E N 1.685 121.558 120.200 -0.544 0.000 2.176 545 E HA 0.396 4.743 4.350 -0.004 0.000 0.267 545 E C 0.219 176.705 176.600 -0.190 0.000 0.893 545 E CA -0.351 55.558 56.400 -0.817 0.000 0.761 545 E CB 1.954 30.389 29.700 -2.109 0.000 1.133 545 E HN 0.775 nan 8.360 nan 0.000 0.409 546 T N 0.873 115.343 114.554 -0.139 0.000 3.033 546 T HA 0.122 4.470 4.350 -0.004 0.000 0.248 546 T C 0.745 175.448 174.700 0.005 0.000 1.040 546 T CA 0.042 62.115 62.100 -0.045 0.000 1.133 546 T CB 0.014 68.859 68.868 -0.038 0.000 0.895 546 T HN 0.283 nan 8.240 nan 0.000 0.465 547 E N 2.392 122.509 120.200 -0.138 0.000 2.359 547 E HA 0.145 4.493 4.350 -0.004 0.000 0.187 547 E C -0.763 175.497 176.600 -0.567 0.000 1.081 547 E CA 0.071 56.282 56.400 -0.316 0.000 0.929 547 E CB -0.505 28.927 29.700 -0.447 0.000 1.086 547 E HN 0.945 nan 8.360 nan 0.000 0.462 548 H N -4.557 114.511 119.070 -0.003 0.000 6.267 548 H HA 0.004 4.558 4.556 -0.004 0.000 0.885 548 H C 0.192 175.167 175.328 -0.589 0.000 1.981 548 H CA -0.204 55.773 56.048 -0.119 0.000 1.404 548 H CB -1.491 28.175 29.762 -0.159 0.000 4.689 548 H HN 0.049 nan 8.280 nan 0.000 0.689 549 G N 1.596 109.699 108.800 -1.162 0.000 3.814 549 G HA2 0.507 4.465 3.960 -0.004 0.000 0.293 549 G HA3 0.507 4.465 3.960 -0.004 0.000 0.293 549 G C -0.935 173.033 174.900 -1.554 0.000 1.243 549 G CA -0.195 43.812 45.100 -1.820 0.000 1.053 549 G HN 0.314 nan 8.290 nan 0.000 0.562 550 F N -1.270 118.608 119.950 -0.120 0.000 2.601 550 F HA 0.422 4.946 4.527 -0.004 0.000 0.309 550 F C 0.199 176.044 175.800 0.075 0.000 1.089 550 F CA -1.079 56.898 58.000 -0.037 0.000 0.940 550 F CB 1.749 40.709 39.000 -0.067 0.000 1.273 550 F HN -0.121 nan 8.300 nan 0.000 0.450 551 V N 3.299 123.323 119.914 0.184 0.000 3.139 551 V HA 0.226 4.344 4.120 -0.004 0.000 0.307 551 V C -0.804 175.453 176.094 0.272 0.000 1.095 551 V CA 0.504 62.891 62.300 0.145 0.000 1.160 551 V CB 0.913 32.720 31.823 -0.026 0.000 1.003 551 V HN 0.752 nan 8.190 nan 0.000 0.489 552 Y N 2.406 122.721 120.300 0.024 0.000 2.914 552 Y HA 0.798 5.346 4.550 -0.003 0.000 0.327 552 Y C -1.031 174.928 175.900 0.098 0.000 1.440 552 Y CA -2.302 55.820 58.100 0.037 0.000 1.086 552 Y CB 1.139 39.558 38.460 -0.068 0.000 1.544 552 Y HN 0.504 nan 8.280 nan 0.000 0.442 553 R N 0.484 120.943 120.500 -0.067 0.000 2.508 553 R HA 0.405 4.742 4.340 -0.004 0.000 0.283 553 R C -0.584 175.728 176.300 0.021 0.000 1.120 553 R CA -0.638 55.426 56.100 -0.058 0.000 0.958 553 R CB 2.536 32.852 30.300 0.026 0.000 1.215 553 R HN 0.959 nan 8.270 nan 0.000 0.427 554 E N 2.000 122.212 120.200 0.020 0.000 3.203 554 E HA 0.066 4.413 4.350 -0.004 0.000 0.200 554 E C 0.497 177.125 176.600 0.046 0.000 1.089 554 E CA 0.142 56.606 56.400 0.107 0.000 1.430 554 E CB 0.403 30.248 29.700 0.242 0.000 1.328 554 E HN 0.572 nan 8.360 nan 0.000 0.580 555 N N 1.104 119.834 118.700 0.049 0.000 2.289 555 N HA -0.092 4.646 4.740 -0.004 0.000 0.184 555 N C 0.047 175.428 175.510 -0.216 0.000 1.016 555 N CA 1.157 54.189 53.050 -0.030 0.000 0.872 555 N CB 0.193 38.702 38.487 0.036 0.000 0.973 555 N HN 0.087 nan 8.380 nan 0.000 0.433 556 N N -0.698 117.805 118.700 -0.328 0.000 3.217 556 N HA 0.022 4.760 4.740 -0.004 0.000 0.236 556 N C -1.704 173.597 175.510 -0.348 0.000 1.136 556 N CA -0.335 52.425 53.050 -0.483 0.000 0.997 556 N CB 0.768 38.714 38.487 -0.902 0.000 1.658 556 N HN -0.168 nan 8.380 nan 0.000 0.527 557 K N 1.297 121.568 120.400 -0.215 0.000 2.832 557 K HA 0.270 4.588 4.320 -0.004 0.000 0.211 557 K C -0.262 176.254 176.600 -0.141 0.000 1.112 557 K CA -0.339 55.869 56.287 -0.131 0.000 1.108 557 K CB 0.444 32.894 32.500 -0.083 0.000 0.899 557 K HN 0.393 nan 8.250 nan 0.000 0.464 558 S N 1.944 117.549 115.700 -0.158 0.000 2.632 558 S HA 0.241 4.709 4.470 -0.004 0.000 0.267 558 S C -2.460 172.080 174.600 -0.101 0.000 1.276 558 S CA -1.226 56.909 58.200 -0.109 0.000 0.998 558 S CB 0.589 63.735 63.200 -0.091 0.000 0.953 558 S HN 0.060 nan 8.310 nan 0.000 0.547 559 P HA 0.081 nan 4.420 nan 0.000 0.247 559 P C 0.689 177.962 177.300 -0.045 0.000 1.141 559 P CA 1.382 64.450 63.100 -0.053 0.000 0.858 559 P CB -0.560 31.127 31.700 -0.022 0.000 0.804 560 G N 2.239 110.978 108.800 -0.102 0.000 2.137 560 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.237 560 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.237 560 G C -0.386 174.470 174.900 -0.073 0.000 1.002 560 G CA -0.494 44.611 45.100 0.008 0.000 0.702 560 G HN 0.542 nan 8.290 nan 0.000 0.515 561 Y N 0.690 120.733 120.300 -0.428 0.000 2.331 561 Y HA 0.681 5.230 4.550 -0.003 0.000 0.338 561 Y C -0.478 175.033 175.900 -0.649 0.000 0.976 561 Y CA -1.380 56.502 58.100 -0.363 0.000 1.137 561 Y CB 0.804 39.108 38.460 -0.259 0.000 1.172 561 Y HN 0.173 nan 8.280 nan 0.000 0.478 562 Y N 3.426 123.290 120.300 -0.727 0.000 2.504 562 Y HA 0.293 4.842 4.550 -0.002 0.000 0.344 562 Y C -0.460 174.996 175.900 -0.740 0.000 1.023 562 Y CA -1.412 56.384 58.100 -0.506 0.000 1.020 562 Y CB 1.477 39.764 38.460 -0.287 0.000 1.282 562 Y HN 0.518 nan 8.280 nan 0.000 0.454 563 D N 1.129 121.248 120.400 -0.468 0.000 2.255 563 D HA 0.408 5.045 4.640 -0.004 0.000 0.249 563 D C 0.781 176.810 176.300 -0.452 0.000 1.078 563 D CA 1.052 54.700 54.000 -0.587 0.000 0.896 563 D CB 1.669 41.803 40.800 -1.111 0.000 1.194 563 D HN 0.954 nan 8.370 nan 0.000 0.429 564 G N 2.098 110.830 108.800 -0.113 0.000 2.144 564 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.218 564 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.218 564 G C 1.081 176.036 174.900 0.092 0.000 0.988 564 G CA 0.007 45.210 45.100 0.171 0.000 0.659 564 G HN 0.470 nan 8.290 nan 0.000 0.522 565 R N -1.079 119.370 120.500 -0.084 0.000 2.100 565 R HA 0.217 4.555 4.340 -0.004 0.000 0.220 565 R C 0.570 176.752 176.300 -0.197 0.000 1.091 565 R CA 0.583 56.551 56.100 -0.220 0.000 0.986 565 R CB -0.049 30.028 30.300 -0.371 0.000 0.888 565 R HN 0.381 nan 8.270 nan 0.000 0.444 566 Y N 0.319 120.623 120.300 0.006 0.000 2.537 566 Y HA -0.019 4.528 4.550 -0.004 0.000 0.339 566 Y C 0.149 176.203 175.900 0.256 0.000 1.066 566 Y CA -0.678 57.456 58.100 0.056 0.000 1.357 566 Y CB 0.079 38.569 38.460 0.050 0.000 1.175 566 Y HN -0.018 nan 8.280 nan 0.000 0.525 567 W N 0.992 122.341 121.300 0.083 0.000 2.492 567 W HA 0.404 5.061 4.660 -0.004 0.000 0.373 567 W C 0.007 176.455 176.519 -0.119 0.000 1.323 567 W CA -1.566 55.748 57.345 -0.052 0.000 1.406 567 W CB 0.221 29.621 29.460 -0.100 0.000 1.398 567 W HN 0.162 nan 8.180 nan 0.000 0.671 568 T N 2.981 117.465 114.554 -0.117 0.000 2.901 568 T HA 0.260 4.608 4.350 -0.004 0.000 0.301 568 T C 0.405 174.972 174.700 -0.222 0.000 1.012 568 T CA -0.245 61.669 62.100 -0.309 0.000 1.135 568 T CB 0.071 68.519 68.868 -0.701 0.000 0.936 568 T HN -0.033 nan 8.240 nan 0.000 0.539 569 M N 2.906 122.490 119.600 -0.027 0.000 2.235 569 M HA 0.221 4.699 4.480 -0.004 0.000 0.351 569 M C -0.043 176.433 176.300 0.294 0.000 1.178 569 M CA -0.303 55.078 55.300 0.136 0.000 1.143 569 M CB 0.917 33.595 32.600 0.129 0.000 1.530 569 M HN 0.616 nan 8.290 nan 0.000 0.461 570 W N 5.872 127.361 121.300 0.315 0.000 2.283 570 W HA 0.246 4.903 4.660 -0.004 0.000 0.317 570 W C -0.202 176.444 176.519 0.212 0.000 1.042 570 W CA -0.285 57.303 57.345 0.406 0.000 1.348 570 W CB 0.585 30.296 29.460 0.417 0.000 1.216 570 W HN 0.829 nan 8.180 nan 0.000 0.404 571 K N 1.443 121.656 120.400 -0.312 0.000 1.692 571 K HA -0.316 4.001 4.320 -0.004 0.000 0.132 571 K C 0.063 176.633 176.600 -0.049 0.000 1.028 571 K CA 1.934 58.052 56.287 -0.282 0.000 0.304 571 K CB -1.372 30.861 32.500 -0.445 0.000 0.686 571 K HN 0.515 nan 8.250 nan 0.000 0.815 572 L N 0.031 121.250 121.223 -0.008 0.000 2.170 572 L HA 0.527 4.864 4.340 -0.004 0.000 0.247 572 L C -2.452 174.404 176.870 -0.023 0.000 1.078 572 L CA -2.109 52.747 54.840 0.027 0.000 0.936 572 L CB 1.774 43.875 42.059 0.070 0.000 1.528 572 L HN 0.295 nan 8.230 nan 0.000 0.455 573 P HA 0.269 nan 4.420 nan 0.000 0.279 573 P C -0.812 176.176 177.300 -0.520 0.000 1.239 573 P CA -0.133 62.705 63.100 -0.438 0.000 0.789 573 P CB 0.516 31.764 31.700 -0.753 0.000 0.933 574 M N 2.920 122.386 119.600 -0.224 0.000 3.586 574 M HA 0.224 4.702 4.480 -0.004 0.000 0.225 574 M C -0.510 175.790 176.300 0.000 0.000 1.428 574 M CA -0.265 55.007 55.300 -0.046 0.000 1.613 574 M CB -0.858 31.759 32.600 0.028 0.000 1.063 574 M HN 0.214 nan 8.290 nan 0.000 0.593 575 F N 1.094 121.103 119.950 0.099 0.000 2.608 575 F HA 0.166 4.690 4.527 -0.004 0.000 0.380 575 F C 1.675 177.514 175.800 0.065 0.000 1.083 575 F CA 0.988 59.037 58.000 0.083 0.000 1.266 575 F CB -0.120 38.915 39.000 0.059 0.000 1.076 575 F HN 0.768 nan 8.300 nan 0.000 0.574 576 G N 1.855 110.802 108.800 0.245 0.000 2.258 576 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.274 576 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.274 576 G C 0.130 175.096 174.900 0.110 0.000 1.021 576 G CA -0.078 45.110 45.100 0.147 0.000 0.798 576 G HN 0.923 nan 8.290 nan 0.000 0.507 577 C N 0.737 120.099 119.300 0.103 0.000 2.593 577 C HA 0.680 5.138 4.460 -0.004 0.000 0.409 577 C C 2.028 177.055 174.990 0.062 0.000 1.304 577 C CA 0.830 59.895 59.018 0.079 0.000 2.007 577 C CB 0.411 28.196 27.740 0.076 0.000 2.614 577 C HN 0.801 nan 8.230 nan 0.000 0.585 578 T N -0.250 114.335 114.554 0.051 0.000 2.975 578 T HA 0.193 4.541 4.350 -0.004 0.000 0.257 578 T C -0.244 174.477 174.700 0.035 0.000 1.003 578 T CA 0.055 62.177 62.100 0.036 0.000 0.932 578 T CB -0.080 68.806 68.868 0.030 0.000 1.087 578 T HN 0.705 nan 8.240 nan 0.000 0.512 579 D N 0.698 121.123 120.400 0.043 0.000 2.471 579 D HA 0.682 5.319 4.640 -0.004 0.000 0.245 579 D C 1.149 177.481 176.300 0.053 0.000 1.116 579 D CA -0.300 53.725 54.000 0.043 0.000 0.853 579 D CB 1.419 42.242 40.800 0.038 0.000 1.123 579 D HN 0.099 nan 8.370 nan 0.000 0.540 580 A N 2.519 125.373 122.820 0.057 0.000 2.076 580 A HA -0.146 4.172 4.320 -0.004 0.000 0.220 580 A C 1.908 179.534 177.584 0.069 0.000 1.160 580 A CA 1.887 53.967 52.037 0.072 0.000 0.653 580 A CB -0.660 18.387 19.000 0.079 0.000 0.801 580 A HN 0.659 nan 8.150 nan 0.000 0.455 581 T N -1.806 112.781 114.554 0.054 0.000 2.951 581 T HA -0.114 4.233 4.350 -0.004 0.000 0.268 581 T C 1.849 176.580 174.700 0.051 0.000 1.073 581 T CA 1.341 63.469 62.100 0.047 0.000 1.134 581 T CB -0.215 68.674 68.868 0.036 0.000 0.884 581 T HN 0.497 nan 8.240 nan 0.000 0.479 582 Q N 0.862 120.695 119.800 0.055 0.000 2.061 582 Q HA -0.079 4.259 4.340 -0.004 0.000 0.204 582 Q C 2.495 178.540 176.000 0.075 0.000 0.984 582 Q CA 1.565 57.405 55.803 0.061 0.000 0.846 582 Q CB -0.715 28.062 28.738 0.064 0.000 0.902 582 Q HN 0.446 nan 8.270 nan 0.000 0.421 583 V N 0.159 120.122 119.914 0.081 0.000 2.295 583 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 583 V C 2.084 178.231 176.094 0.088 0.000 1.049 583 V CA 1.595 63.952 62.300 0.095 0.000 1.024 583 V CB -0.566 31.316 31.823 0.099 0.000 0.648 583 V HN 0.329 nan 8.190 nan 0.000 0.447 584 L N 0.357 121.624 121.223 0.074 0.000 2.261 584 L HA -0.139 4.198 4.340 -0.004 0.000 0.216 584 L C 2.453 179.341 176.870 0.030 0.000 1.114 584 L CA 1.695 56.567 54.840 0.054 0.000 0.777 584 L CB -0.629 41.457 42.059 0.044 0.000 0.910 584 L HN 0.296 nan 8.230 nan 0.000 0.440 585 A N -1.123 121.723 122.820 0.043 0.000 1.972 585 A HA -0.173 4.145 4.320 -0.004 0.000 0.219 585 A C 2.201 179.815 177.584 0.049 0.000 1.169 585 A CA 1.529 53.589 52.037 0.039 0.000 0.635 585 A CB -0.325 18.709 19.000 0.055 0.000 0.810 585 A HN 0.416 nan 8.150 nan 0.000 0.446 586 E N -0.185 120.070 120.200 0.091 0.000 2.028 586 E HA -0.083 4.265 4.350 -0.004 0.000 0.190 586 E C 2.262 178.803 176.600 -0.099 0.000 0.984 586 E CA 1.156 57.640 56.400 0.140 0.000 0.800 586 E CB -0.787 29.088 29.700 0.292 0.000 0.758 586 E HN 0.332 nan 8.360 nan 0.000 0.448 587 V N 1.612 121.478 119.914 -0.081 0.000 2.278 587 V HA -0.289 3.828 4.120 -0.004 0.000 0.251 587 V C 2.186 178.153 176.094 -0.211 0.000 1.062 587 V CA 2.232 64.449 62.300 -0.139 0.000 1.038 587 V CB -0.468 31.340 31.823 -0.025 0.000 0.646 587 V HN 0.193 nan 8.190 nan 0.000 0.447 588 E N -0.698 119.414 120.200 -0.147 0.000 2.208 588 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 588 E C 2.266 178.762 176.600 -0.174 0.000 0.988 588 E CA 0.989 57.294 56.400 -0.160 0.000 0.828 588 E CB -0.114 29.530 29.700 -0.093 0.000 0.763 588 E HN 0.668 nan 8.360 nan 0.000 0.478 589 E N -0.229 119.883 120.200 -0.146 0.000 2.076 589 E HA -0.100 4.248 4.350 -0.004 0.000 0.190 589 E C 1.963 178.377 176.600 -0.310 0.000 0.979 589 E CA 0.734 57.067 56.400 -0.111 0.000 0.807 589 E CB -0.029 29.727 29.700 0.093 0.000 0.761 589 E HN 0.240 nan 8.360 nan 0.000 0.454 590 A N 1.772 124.164 122.820 -0.713 0.000 1.908 590 A HA -0.241 4.076 4.320 -0.004 0.000 0.218 590 A C 2.094 179.388 177.584 -0.483 0.000 1.181 590 A CA 1.886 53.232 52.037 -1.152 0.000 0.627 590 A CB -0.508 17.556 19.000 -1.561 0.000 0.818 590 A HN 0.187 nan 8.150 nan 0.000 0.445 591 K N -0.656 119.521 120.400 -0.373 0.000 2.209 591 K HA -0.167 4.151 4.320 -0.004 0.000 0.204 591 K C 2.113 178.563 176.600 -0.249 0.000 1.048 591 K CA 1.435 57.548 56.287 -0.290 0.000 0.940 591 K CB -0.034 32.196 32.500 -0.451 0.000 0.729 591 K HN 0.263 nan 8.250 nan 0.000 0.451 592 K N 0.496 120.748 120.400 -0.248 0.000 2.044 592 K HA -0.012 4.306 4.320 -0.004 0.000 0.204 592 K C 1.927 178.382 176.600 -0.241 0.000 1.049 592 K CA 1.303 57.469 56.287 -0.201 0.000 0.945 592 K CB -0.212 32.194 32.500 -0.156 0.000 0.724 592 K HN 0.205 nan 8.250 nan 0.000 0.440 593 A N 0.002 122.614 122.820 -0.346 0.000 1.898 593 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 593 A C 0.274 177.359 177.584 -0.831 0.000 1.181 593 A CA 1.133 52.780 52.037 -0.650 0.000 0.620 593 A CB -0.305 18.223 19.000 -0.786 0.000 0.819 593 A HN 0.298 nan 8.150 nan 0.000 0.442 594 Y N -1.533 118.674 120.300 -0.155 0.000 2.749 594 Y HA 0.386 4.934 4.550 -0.003 0.000 0.343 594 Y C -2.210 173.674 175.900 -0.028 0.000 1.015 594 Y CA -2.508 55.530 58.100 -0.103 0.000 1.270 594 Y CB 1.004 39.361 38.460 -0.172 0.000 1.097 594 Y HN 0.157 nan 8.280 nan 0.000 0.571 595 P HA -0.157 nan 4.420 nan 0.000 0.226 595 P C 1.241 178.599 177.300 0.096 0.000 1.153 595 P CA 1.215 64.388 63.100 0.122 0.000 0.777 595 P CB 0.443 32.155 31.700 0.020 0.000 0.794 596 Q N 0.484 120.305 119.800 0.035 0.000 1.941 596 Q HA -0.057 4.281 4.340 -0.004 0.000 0.201 596 Q C 1.229 177.024 176.000 -0.341 0.000 0.982 596 Q CA 1.006 56.747 55.803 -0.104 0.000 0.839 596 Q CB -1.826 26.914 28.738 0.003 0.000 0.904 596 Q HN 0.076 nan 8.270 nan 0.000 0.427 597 A N 1.386 124.105 122.820 -0.169 0.000 2.615 597 A HA 0.007 4.325 4.320 -0.004 0.000 0.230 597 A C -0.271 177.016 177.584 -0.496 0.000 1.062 597 A CA 0.121 52.024 52.037 -0.222 0.000 0.758 597 A CB -0.216 18.818 19.000 0.057 0.000 0.995 597 A HN 0.460 nan 8.150 nan 0.000 0.511 598 W N 1.374 122.428 121.300 -0.409 0.000 2.361 598 W HA 0.511 5.169 4.660 -0.003 0.000 0.309 598 W C -0.470 176.024 176.519 -0.042 0.000 1.122 598 W CA -0.292 56.827 57.345 -0.377 0.000 1.208 598 W CB 0.869 30.107 29.460 -0.370 0.000 1.246 598 W HN 0.415 nan 8.180 nan 0.000 0.490 599 I N 3.688 124.429 120.570 0.284 0.000 2.525 599 I HA 0.548 4.716 4.170 -0.004 0.000 0.301 599 I C -0.031 176.293 176.117 0.345 0.000 0.992 599 I CA -1.129 60.385 61.300 0.355 0.000 1.162 599 I CB 1.888 40.030 38.000 0.237 0.000 1.332 599 I HN 0.355 nan 8.210 nan 0.000 0.458 600 R N 4.232 124.897 120.500 0.276 0.000 2.698 600 R HA 0.691 5.028 4.340 -0.004 0.000 0.275 600 R C -1.797 174.468 176.300 -0.059 0.000 1.001 600 R CA -0.898 55.242 56.100 0.067 0.000 0.896 600 R CB 1.561 31.788 30.300 -0.122 0.000 1.218 600 R HN 0.254 nan 8.270 nan 0.000 0.462 601 I N 3.990 124.399 120.570 -0.269 0.000 2.354 601 I HA 0.428 4.596 4.170 -0.004 0.000 0.292 601 I C 0.471 176.205 176.117 -0.637 0.000 0.989 601 I CA -1.353 59.679 61.300 -0.447 0.000 1.188 601 I CB 0.963 38.565 38.000 -0.664 0.000 1.342 601 I HN 0.740 nan 8.210 nan 0.000 0.457 602 I N 2.311 122.609 120.570 -0.452 0.000 3.067 602 I HA 1.047 5.215 4.170 -0.004 0.000 0.312 602 I C -0.110 175.703 176.117 -0.507 0.000 1.073 602 I CA -0.727 60.275 61.300 -0.496 0.000 1.016 602 I CB 2.599 40.301 38.000 -0.497 0.000 1.227 602 I HN 0.532 nan 8.210 nan 0.000 0.456 603 G N 1.919 110.368 108.800 -0.585 0.000 2.706 603 G HA2 0.692 4.650 3.960 -0.004 0.000 0.297 603 G HA3 0.692 4.650 3.960 -0.004 0.000 0.297 603 G C -1.981 172.544 174.900 -0.626 0.000 1.403 603 G CA -0.472 44.343 45.100 -0.474 0.000 0.954 603 G HN 0.436 nan 8.290 nan 0.000 0.500 604 F N 0.682 120.581 119.950 -0.086 0.000 2.495 604 F HA 0.459 4.983 4.527 -0.004 0.000 0.327 604 F C -0.301 175.481 175.800 -0.030 0.000 1.103 604 F CA -1.233 56.720 58.000 -0.078 0.000 0.949 604 F CB 2.666 41.653 39.000 -0.021 0.000 1.142 604 F HN 0.286 nan 8.300 nan 0.000 0.457 605 D N 2.618 123.084 120.400 0.111 0.000 2.472 605 D HA 0.077 4.714 4.640 -0.004 0.000 0.234 605 D C 0.702 177.096 176.300 0.156 0.000 1.088 605 D CA -0.220 53.841 54.000 0.101 0.000 0.882 605 D CB 0.455 41.146 40.800 -0.182 0.000 1.037 605 D HN 0.589 nan 8.370 nan 0.000 0.520 606 N N 3.377 122.195 118.700 0.196 0.000 2.512 606 N HA -0.118 4.619 4.740 -0.004 0.000 0.183 606 N C 1.346 176.918 175.510 0.103 0.000 1.073 606 N CA 0.257 53.386 53.050 0.132 0.000 0.911 606 N CB -0.003 38.566 38.487 0.136 0.000 0.964 606 N HN 0.220 nan 8.380 nan 0.000 0.447 607 V N 1.061 121.050 119.914 0.125 0.000 2.343 607 V HA -0.082 4.036 4.120 -0.004 0.000 0.247 607 V C 2.324 178.462 176.094 0.072 0.000 1.051 607 V CA 1.613 63.971 62.300 0.097 0.000 1.036 607 V CB -0.456 31.440 31.823 0.122 0.000 0.654 607 V HN 0.320 nan 8.190 nan 0.000 0.451 608 R N -0.876 119.667 120.500 0.071 0.000 2.334 608 R HA 0.121 4.459 4.340 -0.004 0.000 0.216 608 R C 1.105 177.423 176.300 0.031 0.000 0.905 608 R CA 0.206 56.332 56.100 0.043 0.000 1.064 608 R CB 0.164 30.482 30.300 0.029 0.000 1.046 608 R HN 0.521 nan 8.270 nan 0.000 0.508 609 Q N 0.052 119.876 119.800 0.041 0.000 2.481 609 Q HA -0.188 4.149 4.340 -0.004 0.000 0.258 609 Q C -1.485 174.538 176.000 0.038 0.000 0.961 609 Q CA 0.865 56.688 55.803 0.033 0.000 1.121 609 Q CB -1.246 27.503 28.738 0.020 0.000 1.503 609 Q HN 0.209 nan 8.270 nan 0.000 0.544 610 V N 0.580 120.520 119.914 0.043 0.000 3.040 610 V HA 0.456 4.574 4.120 -0.004 0.000 0.312 610 V C -0.648 175.479 176.094 0.055 0.000 1.115 610 V CA -0.366 61.956 62.300 0.036 0.000 0.998 610 V CB 2.023 33.835 31.823 -0.017 0.000 1.042 610 V HN 0.383 nan 8.190 nan 0.000 0.433 611 Q N 2.391 122.225 119.800 0.057 0.000 2.304 611 Q HA 0.250 4.587 4.340 -0.004 0.000 0.260 611 Q C 0.487 176.354 176.000 -0.222 0.000 0.965 611 Q CA 0.123 55.885 55.803 -0.067 0.000 0.898 611 Q CB 0.948 29.640 28.738 -0.078 0.000 1.196 611 Q HN 1.009 nan 8.270 nan 0.000 0.402 612 C N 3.787 122.860 119.300 -0.377 0.000 3.403 612 C HA 0.530 4.987 4.460 -0.004 0.000 0.317 612 C C 0.393 175.164 174.990 -0.364 0.000 1.346 612 C CA -0.744 58.005 59.018 -0.448 0.000 1.743 612 C CB -0.226 27.011 27.740 -0.839 0.000 2.308 612 C HN 0.599 nan 8.230 nan 0.000 0.675 613 I N 1.058 121.420 120.570 -0.348 0.000 2.785 613 I HA 0.587 4.755 4.170 -0.004 0.000 0.302 613 I C -0.420 175.517 176.117 -0.300 0.000 1.069 613 I CA 0.027 61.180 61.300 -0.245 0.000 1.045 613 I CB 1.658 39.531 38.000 -0.212 0.000 1.236 613 I HN 0.123 nan 8.210 nan 0.000 0.429 614 S N 4.402 119.956 115.700 -0.242 0.000 2.333 614 S HA 0.528 4.996 4.470 -0.004 0.000 0.250 614 S C -1.187 173.344 174.600 -0.116 0.000 0.959 614 S CA -0.532 57.502 58.200 -0.276 0.000 1.037 614 S CB 0.298 63.348 63.200 -0.251 0.000 1.215 614 S HN 0.430 nan 8.310 nan 0.000 0.410 615 F N 1.880 121.801 119.950 -0.048 0.000 2.565 615 F HA 0.770 5.294 4.527 -0.004 0.000 0.313 615 F C -0.603 175.206 175.800 0.014 0.000 1.091 615 F CA -1.668 56.333 58.000 0.002 0.000 0.915 615 F CB 0.521 39.537 39.000 0.027 0.000 1.208 615 F HN 0.315 nan 8.300 nan 0.000 0.453 616 I N 3.218 123.960 120.570 0.286 0.000 2.505 616 I HA 0.434 4.601 4.170 -0.004 0.000 0.287 616 I C 0.891 177.167 176.117 0.265 0.000 1.104 616 I CA 0.351 61.769 61.300 0.198 0.000 1.387 616 I CB 0.731 38.782 38.000 0.085 0.000 1.404 616 I HN 0.860 nan 8.210 nan 0.000 0.528 617 A N 7.038 130.018 122.820 0.268 0.000 1.984 617 A HA 0.023 4.341 4.320 -0.004 0.000 0.214 617 A C 0.198 177.925 177.584 0.239 0.000 1.173 617 A CA 0.767 52.968 52.037 0.273 0.000 0.673 617 A CB -0.109 19.042 19.000 0.251 0.000 0.830 617 A HN 0.716 nan 8.150 nan 0.000 0.453 618 Y N 0.726 121.058 120.300 0.054 0.000 2.330 618 Y HA 0.461 5.009 4.550 -0.004 0.000 0.324 618 Y C -1.299 174.576 175.900 -0.041 0.000 1.093 618 Y CA -1.936 56.162 58.100 -0.004 0.000 1.103 618 Y CB 0.698 39.141 38.460 -0.030 0.000 1.183 618 Y HN 0.054 nan 8.280 nan 0.000 0.433 619 K N 8.361 128.626 120.400 -0.224 0.000 2.276 619 K HA 0.344 4.662 4.320 -0.004 0.000 0.285 619 K C -2.576 173.630 176.600 -0.657 0.000 1.062 619 K CA -1.733 54.331 56.287 -0.373 0.000 0.918 619 K CB 0.772 33.219 32.500 -0.087 0.000 1.055 619 K HN 0.417 nan 8.250 nan 0.000 0.477 620 P HA -0.080 nan 4.420 nan 0.000 0.269 620 P C -0.428 176.804 177.300 -0.114 0.000 1.215 620 P CA -0.021 62.645 63.100 -0.723 0.000 0.780 620 P CB 0.519 31.646 31.700 -0.954 0.000 0.898 621 E N 1.109 121.297 120.200 -0.020 0.000 2.905 621 E HA 0.035 4.382 4.350 -0.004 0.000 0.240 621 E C 1.176 177.790 176.600 0.023 0.000 0.990 621 E CA 1.459 57.882 56.400 0.038 0.000 0.954 621 E CB -0.855 28.861 29.700 0.027 0.000 0.908 621 E HN 0.817 nan 8.360 nan 0.000 0.532 622 G N 3.148 111.949 108.800 0.002 0.000 2.452 622 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.275 622 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.275 622 G C -0.717 174.030 174.900 -0.256 0.000 1.131 622 G CA -0.117 44.921 45.100 -0.103 0.000 1.031 622 G HN 0.432 nan 8.290 nan 0.000 0.511 623 Y N 0.000 120.344 120.300 0.074 0.000 2.660 623 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 623 Y CA 0.000 58.229 58.100 0.216 0.000 1.940 623 Y CB 0.000 38.642 38.460 0.304 0.000 1.050 623 Y HN 0.000 nan 8.280 nan 0.000 0.758