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 1wpx_1_B DATA FIRST_RESID 501 DATA SEQUENCE MNQAIDFAQA SIDSYKKHGI LEDVIHDTSF QPSGILAVEY SSSAPVAMGN DATA SEQUENCE TLPTEKARSK PQFQFTFNKQ MQXXXXXXNA YVPQDDDLFT LVMTDPDAPS DATA SEQUENCE KTDHKWSEFC HLVECDLKLL NXXXXXXXXX TEFFASEFNT KGSNTLIEYM DATA SEQUENCE GPAPPKGSGP HRYVFLLYKQ PKGVDSSKFS KIKDRPNWGY GTPATGVGKW DATA SEQUENCE AKENNLQLVA SNFFYAETK 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 0.000 176.288 176.300 -0.020 0.000 1.140 501 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 501 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 502 N N 1.300 119.988 118.700 -0.020 0.000 2.166 502 N HA -0.103 4.636 4.740 -0.000 0.000 0.186 502 N C 1.363 176.854 175.510 -0.032 0.000 1.019 502 N CA 1.656 54.694 53.050 -0.021 0.000 0.856 502 N CB 0.203 38.679 38.487 -0.018 0.000 0.993 502 N HN 0.329 nan 8.380 nan 0.000 0.426 503 Q N -0.554 119.219 119.800 -0.045 0.000 2.451 503 Q HA 0.194 4.533 4.340 -0.000 0.000 0.206 503 Q C 0.890 176.822 176.000 -0.113 0.000 0.947 503 Q CA 0.427 56.188 55.803 -0.069 0.000 0.937 503 Q CB -0.002 28.695 28.738 -0.068 0.000 1.025 503 Q HN 0.417 nan 8.270 nan 0.000 0.511 504 A N 0.192 122.955 122.820 -0.095 0.000 2.337 504 A HA 0.088 4.408 4.320 -0.000 0.000 0.227 504 A C 1.510 179.065 177.584 -0.048 0.000 1.259 504 A CA -0.003 51.956 52.037 -0.129 0.000 0.870 504 A CB -0.079 18.884 19.000 -0.063 0.000 0.927 504 A HN 0.104 nan 8.150 nan 0.000 0.497 505 I N -0.371 120.184 120.570 -0.025 0.000 2.270 505 I HA -0.002 4.167 4.170 -0.000 0.000 0.239 505 I C 0.406 176.571 176.117 0.080 0.000 1.080 505 I CA 0.852 62.173 61.300 0.035 0.000 1.383 505 I CB -0.926 37.081 38.000 0.011 0.000 1.097 505 I HN 0.200 nan 8.210 nan 0.000 0.420 506 D N 0.970 121.384 120.400 0.022 0.000 2.456 506 D HA 0.108 4.748 4.640 -0.000 0.000 0.219 506 D C 0.817 177.138 176.300 0.035 0.000 1.126 506 D CA -0.378 53.651 54.000 0.047 0.000 0.890 506 D CB 0.496 41.299 40.800 0.004 0.000 1.025 506 D HN -0.092 nan 8.370 nan 0.000 0.511 507 F N 2.086 122.016 119.950 -0.033 0.000 2.408 507 F HA -0.077 4.449 4.527 -0.000 0.000 0.300 507 F C 2.262 178.040 175.800 -0.036 0.000 1.090 507 F CA 0.816 58.799 58.000 -0.029 0.000 1.427 507 F CB -0.084 38.903 39.000 -0.022 0.000 1.070 507 F HN 0.496 nan 8.300 nan 0.000 0.549 508 A N -0.604 122.280 122.820 0.106 0.000 1.854 508 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 508 A C 2.091 179.664 177.584 -0.018 0.000 1.192 508 A CA 1.445 53.502 52.037 0.034 0.000 0.611 508 A CB -0.779 18.226 19.000 0.009 0.000 0.832 508 A HN 0.299 nan 8.150 nan 0.000 0.442 509 Q N 0.189 119.973 119.800 -0.026 0.000 2.124 509 Q HA -0.059 4.280 4.340 -0.000 0.000 0.202 509 Q C 1.982 177.936 176.000 -0.076 0.000 0.977 509 Q CA 2.249 58.026 55.803 -0.043 0.000 0.850 509 Q CB -0.707 28.010 28.738 -0.036 0.000 0.901 509 Q HN 0.545 nan 8.270 nan 0.000 0.429 510 A N -0.605 122.148 122.820 -0.112 0.000 1.908 510 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 510 A C 2.347 179.829 177.584 -0.170 0.000 1.181 510 A CA 1.915 53.856 52.037 -0.160 0.000 0.627 510 A CB -0.803 18.022 19.000 -0.291 0.000 0.818 510 A HN 0.431 nan 8.150 nan 0.000 0.445 511 S N -0.141 115.448 115.700 -0.185 0.000 2.355 511 S HA -0.095 4.374 4.470 -0.000 0.000 0.222 511 S C 1.845 176.077 174.600 -0.614 0.000 1.031 511 S CA 1.326 59.292 58.200 -0.390 0.000 0.993 511 S CB -0.357 62.710 63.200 -0.222 0.000 0.859 511 S HN 0.489 nan 8.310 nan 0.000 0.453 512 I N 2.436 122.868 120.570 -0.230 0.000 2.163 512 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 512 I C 1.954 178.059 176.117 -0.021 0.000 1.085 512 I CA 1.465 62.750 61.300 -0.025 0.000 1.347 512 I CB -1.590 36.428 38.000 0.030 0.000 1.044 512 I HN 0.211 nan 8.210 nan 0.000 0.408 513 D N 0.489 120.860 120.400 -0.048 0.000 2.133 513 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 513 D C 2.375 178.694 176.300 0.031 0.000 0.997 513 D CA 1.641 55.636 54.000 -0.008 0.000 0.840 513 D CB -0.200 40.587 40.800 -0.021 0.000 0.947 513 D HN 0.211 nan 8.370 nan 0.000 0.452 514 S N -0.845 114.860 115.700 0.008 0.000 2.356 514 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 514 S C 2.077 176.850 174.600 0.288 0.000 1.032 514 S CA 0.903 59.223 58.200 0.201 0.000 1.005 514 S CB -0.503 62.803 63.200 0.177 0.000 0.867 514 S HN 0.375 nan 8.310 nan 0.000 0.449 515 Y N 1.389 121.791 120.300 0.170 0.000 2.207 515 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 515 Y C 2.613 178.529 175.900 0.026 0.000 1.156 515 Y CA 1.248 59.377 58.100 0.047 0.000 1.182 515 Y CB -0.152 38.359 38.460 0.086 0.000 0.979 515 Y HN 0.264 nan 8.280 nan 0.000 0.521 516 K N 0.590 121.108 120.400 0.196 0.000 1.984 516 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 516 K C 2.097 178.715 176.600 0.031 0.000 1.046 516 K CA 1.336 57.680 56.287 0.094 0.000 0.934 516 K CB -0.248 32.292 32.500 0.067 0.000 0.717 516 K HN 0.095 nan 8.250 nan 0.000 0.438 517 K N 0.584 120.979 120.400 -0.008 0.000 2.160 517 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 517 K C 1.043 177.471 176.600 -0.287 0.000 1.047 517 K CA 1.390 57.579 56.287 -0.164 0.000 0.930 517 K CB 0.040 32.395 32.500 -0.242 0.000 0.720 517 K HN 0.333 nan 8.250 nan 0.000 0.450 518 H N -1.186 117.945 119.070 0.102 0.000 2.487 518 H HA 0.140 4.696 4.556 -0.000 0.000 0.290 518 H C 0.715 176.034 175.328 -0.015 0.000 1.081 518 H CA 0.492 56.599 56.048 0.099 0.000 1.116 518 H CB 0.706 30.567 29.762 0.165 0.000 1.560 518 H HN 0.470 nan 8.280 nan 0.000 0.548 519 G N 1.910 110.730 108.800 0.032 0.000 2.296 519 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.282 519 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.282 519 G C 1.151 175.991 174.900 -0.101 0.000 1.014 519 G CA 0.526 45.609 45.100 -0.028 0.000 0.812 519 G HN 0.374 nan 8.290 nan 0.000 0.508 520 I N -0.534 119.965 120.570 -0.118 0.000 2.546 520 I HA -0.019 4.151 4.170 -0.000 0.000 0.255 520 I C 2.768 178.741 176.117 -0.240 0.000 1.163 520 I CA 0.916 62.074 61.300 -0.237 0.000 1.457 520 I CB -0.736 37.073 38.000 -0.317 0.000 1.092 520 I HN 0.355 nan 8.210 nan 0.000 0.434 521 L N 0.584 121.729 121.223 -0.131 0.000 2.217 521 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 521 L C 2.439 179.208 176.870 -0.169 0.000 1.107 521 L CA 0.880 55.650 54.840 -0.117 0.000 0.783 521 L CB -0.292 41.780 42.059 0.022 0.000 0.919 521 L HN 0.308 nan 8.230 nan 0.000 0.442 522 E N -0.820 119.269 120.200 -0.186 0.000 2.206 522 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 522 E C 1.101 177.450 176.600 -0.419 0.000 0.935 522 E CA 0.425 56.690 56.400 -0.225 0.000 0.875 522 E CB -0.240 29.391 29.700 -0.114 0.000 0.841 522 E HN 0.321 nan 8.360 nan 0.000 0.477 523 D N 1.145 121.334 120.400 -0.353 0.000 2.194 523 D HA -0.025 4.614 4.640 -0.000 0.000 0.204 523 D C 2.027 178.014 176.300 -0.522 0.000 0.964 523 D CA 0.866 54.637 54.000 -0.382 0.000 0.846 523 D CB 0.399 41.054 40.800 -0.241 0.000 0.962 523 D HN 0.082 nan 8.370 nan 0.000 0.490 524 V N 0.046 119.665 119.914 -0.491 0.000 2.840 524 V HA 0.110 4.230 4.120 -0.000 0.000 0.234 524 V C 2.260 178.136 176.094 -0.364 0.000 1.159 524 V CA 0.038 62.102 62.300 -0.395 0.000 1.194 524 V CB -0.053 31.601 31.823 -0.283 0.000 0.971 524 V HN 0.005 nan 8.190 nan 0.000 0.494 525 I N -0.292 120.066 120.570 -0.355 0.000 2.546 525 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 525 I C 1.036 177.080 176.117 -0.121 0.000 1.163 525 I CA 1.086 62.223 61.300 -0.271 0.000 1.457 525 I CB -0.452 37.304 38.000 -0.407 0.000 1.092 525 I HN 0.526 nan 8.210 nan 0.000 0.434 526 H N 0.217 119.199 119.070 -0.146 0.000 2.820 526 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 526 H C -0.450 174.836 175.328 -0.071 0.000 1.187 526 H CA 0.794 56.778 56.048 -0.107 0.000 1.144 526 H CB -1.204 28.487 29.762 -0.119 0.000 1.354 526 H HN 0.318 nan 8.280 nan 0.000 0.395 527 D N -0.670 119.736 120.400 0.010 0.000 2.478 527 D HA 0.159 4.799 4.640 -0.000 0.000 0.240 527 D C 0.963 177.311 176.300 0.080 0.000 1.364 527 D CA 0.132 54.163 54.000 0.050 0.000 0.987 527 D CB 0.690 41.527 40.800 0.062 0.000 1.328 527 D HN 0.167 nan 8.370 nan 0.000 0.584 528 T N -0.479 114.117 114.554 0.071 0.000 3.160 528 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 528 T C 1.318 176.082 174.700 0.105 0.000 1.147 528 T CA 0.868 63.017 62.100 0.083 0.000 1.064 528 T CB -0.094 68.805 68.868 0.052 0.000 0.949 528 T HN 0.203 nan 8.240 nan 0.000 0.526 529 S N 0.020 115.791 115.700 0.118 0.000 2.540 529 S HA 0.281 4.751 4.470 -0.000 0.000 0.218 529 S C 0.301 174.984 174.600 0.137 0.000 0.977 529 S CA -0.995 57.267 58.200 0.103 0.000 0.918 529 S CB -0.914 62.334 63.200 0.080 0.000 0.806 529 S HN 0.558 nan 8.310 nan 0.000 0.496 530 F N 3.646 123.620 119.950 0.039 0.000 2.623 530 F HA 0.143 4.670 4.527 0.000 0.000 0.386 530 F C 0.144 175.997 175.800 0.087 0.000 1.068 530 F CA 0.343 58.369 58.000 0.044 0.000 1.265 530 F CB 0.448 39.447 39.000 -0.001 0.000 1.026 530 F HN 0.154 nan 8.300 nan 0.000 0.568 531 Q N 7.755 127.132 119.800 -0.704 0.000 2.325 531 Q HA 0.361 4.701 4.340 -0.000 0.000 0.270 531 Q C -2.450 173.034 176.000 -0.860 0.000 1.020 531 Q CA -2.060 53.373 55.803 -0.615 0.000 0.785 531 Q CB 1.787 30.403 28.738 -0.203 0.000 1.259 531 Q HN 0.440 nan 8.270 nan 0.000 0.452 532 P HA 0.169 nan 4.420 nan 0.000 0.275 532 P C 0.183 177.486 177.300 0.004 0.000 1.227 532 P CA 0.110 63.065 63.100 -0.241 0.000 0.781 532 P CB 0.937 32.667 31.700 0.050 0.000 0.906 533 S N 0.328 116.149 115.700 0.201 0.000 2.503 533 S HA 0.331 4.801 4.470 -0.000 0.000 0.215 533 S C 0.810 175.545 174.600 0.225 0.000 1.003 533 S CA 0.552 58.929 58.200 0.295 0.000 0.910 533 S CB 0.077 63.639 63.200 0.604 0.000 0.790 533 S HN 0.728 nan 8.310 nan 0.000 0.514 534 G N 1.012 109.968 108.800 0.260 0.000 2.634 534 G HA2 0.579 4.539 3.960 -0.000 0.000 0.309 534 G HA3 0.579 4.539 3.960 -0.000 0.000 0.309 534 G C -1.946 173.046 174.900 0.152 0.000 1.299 534 G CA -0.697 44.414 45.100 0.019 0.000 0.798 534 G HN 0.276 nan 8.290 nan 0.000 0.490 535 I N -2.003 118.590 120.570 0.039 0.000 2.608 535 I HA 0.816 4.986 4.170 -0.000 0.000 0.295 535 I C -1.351 174.911 176.117 0.241 0.000 1.049 535 I CA -1.240 60.169 61.300 0.182 0.000 1.063 535 I CB 2.260 40.337 38.000 0.128 0.000 1.248 535 I HN 0.460 nan 8.210 nan 0.000 0.424 536 L N 6.206 127.625 121.223 0.327 0.000 2.264 536 L HA 0.832 5.171 4.340 -0.000 0.000 0.287 536 L C 0.055 177.068 176.870 0.238 0.000 1.039 536 L CA -0.197 54.846 54.840 0.338 0.000 0.829 536 L CB 0.588 42.867 42.059 0.367 0.000 1.211 536 L HN 0.895 nan 8.230 nan 0.000 0.427 537 A N 5.377 128.297 122.820 0.166 0.000 2.320 537 A HA 0.706 5.026 4.320 -0.000 0.000 0.287 537 A C -0.783 176.803 177.584 0.002 0.000 1.181 537 A CA -0.404 51.677 52.037 0.074 0.000 0.831 537 A CB 0.537 19.553 19.000 0.026 0.000 1.102 537 A HN 0.522 nan 8.150 nan 0.000 0.513 538 V N 2.335 122.178 119.914 -0.117 0.000 2.735 538 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 538 V C -0.207 175.637 176.094 -0.416 0.000 1.061 538 V CA -0.563 61.480 62.300 -0.428 0.000 0.913 538 V CB 1.784 33.231 31.823 -0.628 0.000 1.005 538 V HN 1.020 nan 8.190 nan 0.000 0.428 539 E N 1.580 121.436 120.200 -0.573 0.000 2.352 539 E HA 0.419 4.769 4.350 -0.000 0.000 0.280 539 E C -1.122 175.163 176.600 -0.525 0.000 0.930 539 E CA -0.451 55.702 56.400 -0.413 0.000 0.765 539 E CB 2.126 31.686 29.700 -0.232 0.000 1.219 539 E HN 0.571 nan 8.360 nan 0.000 0.434 540 Y N 1.333 121.483 120.300 -0.249 0.000 2.389 540 Y HA 0.165 4.715 4.550 -0.000 0.000 0.292 540 Y C 0.895 176.700 175.900 -0.158 0.000 1.117 540 Y CA 0.888 58.858 58.100 -0.217 0.000 1.195 540 Y CB 0.866 39.206 38.460 -0.200 0.000 1.076 540 Y HN 0.524 nan 8.280 nan 0.000 0.548 541 S N -2.147 113.562 115.700 0.016 0.000 2.587 541 S HA 0.177 4.646 4.470 -0.000 0.000 0.269 541 S C 0.739 175.322 174.600 -0.029 0.000 1.154 541 S CA -0.315 57.876 58.200 -0.016 0.000 0.824 541 S CB 0.896 64.094 63.200 -0.002 0.000 1.118 541 S HN 0.153 nan 8.310 nan 0.000 0.462 542 S N 0.933 116.615 115.700 -0.030 0.000 2.441 542 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 542 S C 1.541 176.127 174.600 -0.023 0.000 1.018 542 S CA 1.702 59.885 58.200 -0.028 0.000 0.988 542 S CB -1.022 62.165 63.200 -0.022 0.000 0.778 542 S HN 1.686 nan 8.310 nan 0.000 0.498 543 S N -0.009 115.678 115.700 -0.021 0.000 2.539 543 S HA 0.670 5.140 4.470 -0.000 0.000 0.221 543 S C 0.544 175.128 174.600 -0.025 0.000 0.987 543 S CA -0.097 58.090 58.200 -0.021 0.000 0.929 543 S CB 0.383 63.571 63.200 -0.020 0.000 0.832 543 S HN 0.823 nan 8.310 nan 0.000 0.492 544 A N 3.020 125.827 122.820 -0.022 0.000 3.204 544 A HA 0.624 4.944 4.320 -0.000 0.000 0.327 544 A C -2.959 174.620 177.584 -0.007 0.000 0.998 544 A CA -1.379 50.646 52.037 -0.021 0.000 0.891 544 A CB 0.666 19.657 19.000 -0.015 0.000 1.061 544 A HN 0.398 nan 8.150 nan 0.000 0.478 545 P HA 0.347 nan 4.420 nan 0.000 0.290 545 P C -0.110 177.165 177.300 -0.042 0.000 1.275 545 P CA -0.292 62.776 63.100 -0.053 0.000 0.841 545 P CB 2.084 33.763 31.700 -0.035 0.000 1.042 546 V N 1.091 120.979 119.914 -0.043 0.000 2.348 546 V HA 0.671 4.791 4.120 -0.000 0.000 0.270 546 V C 0.027 176.160 176.094 0.065 0.000 1.037 546 V CA -0.395 61.936 62.300 0.053 0.000 0.872 546 V CB -0.009 31.941 31.823 0.212 0.000 1.002 546 V HN 0.658 nan 8.190 nan 0.000 0.464 547 A N 7.668 130.514 122.820 0.043 0.000 3.218 547 A HA 0.650 4.970 4.320 -0.000 0.000 0.321 547 A C 0.444 178.017 177.584 -0.020 0.000 1.012 547 A CA -0.630 51.426 52.037 0.033 0.000 0.948 547 A CB -0.254 18.763 19.000 0.028 0.000 1.050 547 A HN 1.312 nan 8.150 nan 0.000 0.492 548 M N -0.202 119.367 119.600 -0.053 0.000 2.917 548 M HA -0.216 4.264 4.480 -0.000 0.000 0.176 548 M C 1.027 177.023 176.300 -0.507 0.000 1.181 548 M CA 1.407 56.600 55.300 -0.178 0.000 0.723 548 M CB -2.219 30.424 32.600 0.072 0.000 1.207 548 M HN 1.827 nan 8.290 nan 0.000 0.761 549 G N 0.107 108.240 108.800 -1.111 0.000 2.179 549 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 549 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 549 G C 0.186 175.058 174.900 -0.048 0.000 0.990 549 G CA 0.241 44.930 45.100 -0.684 0.000 0.646 549 G HN 0.933 nan 8.290 nan 0.000 0.517 550 N N 0.598 119.285 118.700 -0.022 0.000 2.354 550 N HA 0.428 5.168 4.740 -0.000 0.000 0.246 550 N C -0.306 175.328 175.510 0.207 0.000 1.285 550 N CA 0.654 53.753 53.050 0.082 0.000 0.925 550 N CB 0.377 38.892 38.487 0.047 0.000 1.174 550 N HN 0.066 nan 8.380 nan 0.000 0.478 551 T N 0.552 115.208 114.554 0.171 0.000 2.829 551 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 551 T C -0.050 174.742 174.700 0.153 0.000 0.990 551 T CA -0.550 61.685 62.100 0.226 0.000 1.028 551 T CB 0.545 69.498 68.868 0.143 0.000 0.951 551 T HN 0.298 nan 8.240 nan 0.000 0.460 552 L N 4.839 126.175 121.223 0.188 0.000 2.386 552 L HA 0.482 4.821 4.340 -0.000 0.000 0.271 552 L C -2.127 174.754 176.870 0.019 0.000 0.993 552 L CA -2.474 52.375 54.840 0.015 0.000 0.819 552 L CB 2.534 44.458 42.059 -0.226 0.000 1.294 552 L HN 0.402 nan 8.230 nan 0.000 0.414 553 P HA 0.062 nan 4.420 nan 0.000 0.271 553 P C 0.506 177.760 177.300 -0.078 0.000 1.226 553 P CA -0.125 62.955 63.100 -0.034 0.000 0.765 553 P CB 1.220 32.896 31.700 -0.040 0.000 0.835 554 T N 2.409 116.932 114.554 -0.053 0.000 2.653 554 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 554 T C 1.587 176.213 174.700 -0.123 0.000 1.037 554 T CA 2.195 64.242 62.100 -0.089 0.000 1.159 554 T CB -0.403 68.428 68.868 -0.062 0.000 0.859 554 T HN 0.630 nan 8.240 nan 0.000 0.449 555 E N 1.464 121.609 120.200 -0.092 0.000 2.265 555 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 555 E C 1.775 178.303 176.600 -0.120 0.000 0.996 555 E CA 1.170 57.519 56.400 -0.084 0.000 0.832 555 E CB -0.316 29.352 29.700 -0.054 0.000 0.756 555 E HN 0.451 nan 8.360 nan 0.000 0.491 556 K N 0.462 120.757 120.400 -0.175 0.000 2.228 556 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 556 K C 1.505 177.833 176.600 -0.453 0.000 1.051 556 K CA 0.827 56.977 56.287 -0.229 0.000 0.960 556 K CB 0.172 32.547 32.500 -0.208 0.000 0.743 556 K HN 0.144 nan 8.250 nan 0.000 0.458 557 A N 1.141 123.596 122.820 -0.609 0.000 2.640 557 A HA 0.103 4.423 4.320 -0.000 0.000 0.282 557 A C 1.456 178.886 177.584 -0.257 0.000 1.357 557 A CA -0.148 51.272 52.037 -1.027 0.000 0.946 557 A CB -0.264 18.212 19.000 -0.872 0.000 1.065 557 A HN 0.133 nan 8.150 nan 0.000 0.541 558 R N -0.183 120.250 120.500 -0.110 0.000 2.073 558 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 558 R C 0.360 176.816 176.300 0.260 0.000 1.120 558 R CA 1.387 57.528 56.100 0.068 0.000 0.967 558 R CB 0.040 30.351 30.300 0.017 0.000 0.862 558 R HN 0.486 nan 8.270 nan 0.000 0.436 559 S N -0.256 115.569 115.700 0.208 0.000 2.758 559 S HA 0.224 4.694 4.470 -0.000 0.000 0.292 559 S C -0.737 173.819 174.600 -0.073 0.000 1.131 559 S CA -0.750 57.555 58.200 0.175 0.000 0.997 559 S CB 1.773 65.021 63.200 0.080 0.000 1.111 559 S HN 0.119 nan 8.310 nan 0.000 0.552 560 K N 2.507 122.695 120.400 -0.353 0.000 2.368 560 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 560 K C -2.245 174.097 176.600 -0.430 0.000 1.035 560 K CA -1.345 54.490 56.287 -0.752 0.000 0.973 560 K CB 0.241 32.519 32.500 -0.370 0.000 0.957 560 K HN 0.284 nan 8.250 nan 0.000 0.474 561 P HA 0.098 nan 4.420 nan 0.000 0.278 561 P C -1.203 175.591 177.300 -0.842 0.000 1.266 561 P CA -0.463 62.099 63.100 -0.896 0.000 0.807 561 P CB 0.931 31.665 31.700 -1.609 0.000 1.094 562 Q N -0.046 119.297 119.800 -0.762 0.000 2.214 562 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 562 Q C -0.828 174.722 176.000 -0.750 0.000 0.936 562 Q CA -0.267 55.233 55.803 -0.504 0.000 0.894 562 Q CB 0.973 29.560 28.738 -0.253 0.000 1.252 562 Q HN 0.375 nan 8.270 nan 0.000 0.448 563 F N 0.195 120.126 119.950 -0.032 0.000 2.593 563 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 563 F C -0.183 175.662 175.800 0.075 0.000 1.060 563 F CA -0.806 57.224 58.000 0.050 0.000 0.940 563 F CB 2.074 41.202 39.000 0.213 0.000 1.268 563 F HN 0.356 nan 8.300 nan 0.000 0.475 564 Q N 1.843 121.792 119.800 0.249 0.000 2.340 564 Q HA 0.433 4.773 4.340 -0.000 0.000 0.276 564 Q C -2.280 173.796 176.000 0.126 0.000 1.048 564 Q CA -0.705 55.128 55.803 0.049 0.000 0.832 564 Q CB 2.700 31.435 28.738 -0.005 0.000 1.373 564 Q HN 0.639 nan 8.270 nan 0.000 0.409 565 F N 2.036 121.863 119.950 -0.204 0.000 2.467 565 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 565 F C -1.121 174.594 175.800 -0.141 0.000 1.123 565 F CA -0.257 57.669 58.000 -0.125 0.000 0.964 565 F CB 2.125 41.016 39.000 -0.183 0.000 1.136 565 F HN 0.386 nan 8.300 nan 0.000 0.447 566 T N 7.922 122.042 114.554 -0.723 0.000 2.772 566 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 566 T C -1.122 172.860 174.700 -1.196 0.000 0.994 566 T CA -0.208 61.395 62.100 -0.828 0.000 0.951 566 T CB 0.126 68.708 68.868 -0.476 0.000 0.933 566 T HN 0.447 nan 8.240 nan 0.000 0.447 567 F N 4.146 123.143 119.950 -1.589 0.000 2.404 567 F HA 0.650 5.177 4.527 0.000 0.000 0.339 567 F C 0.007 175.333 175.800 -0.791 0.000 1.105 567 F CA -0.828 56.420 58.000 -1.253 0.000 1.087 567 F CB 0.944 39.090 39.000 -1.423 0.000 1.143 567 F HN 0.437 nan 8.300 nan 0.000 0.491 568 N N 4.823 122.748 118.700 -1.292 0.000 2.577 568 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 568 N C -1.453 173.488 175.510 -0.948 0.000 1.091 568 N CA -0.700 51.893 53.050 -0.762 0.000 0.843 568 N CB 0.933 39.246 38.487 -0.290 0.000 1.295 568 N HN 0.641 nan 8.380 nan 0.000 0.530 569 K N 2.780 122.664 120.400 -0.859 0.000 2.079 569 K HA 0.023 4.342 4.320 -0.000 0.000 0.255 569 K C 0.003 176.497 176.600 -0.177 0.000 1.114 569 K CA 0.611 56.667 56.287 -0.384 0.000 1.056 569 K CB 0.175 32.717 32.500 0.070 0.000 1.176 569 K HN 0.612 nan 8.250 nan 0.000 0.353 570 Q N 2.827 122.520 119.800 -0.178 0.000 1.478 570 Q HA -0.026 4.314 4.340 -0.000 0.000 0.141 570 Q C 0.788 176.740 176.000 -0.079 0.000 0.650 570 Q CA 0.280 56.027 55.803 -0.093 0.000 0.664 570 Q CB -0.323 28.362 28.738 -0.087 0.000 1.095 570 Q HN 0.747 nan 8.270 nan 0.000 0.333 571 M N 1.487 121.017 119.600 -0.117 0.000 2.763 571 M HA -0.039 4.441 4.480 -0.000 0.000 0.244 571 M C 0.402 176.676 176.300 -0.043 0.000 1.065 571 M CA 1.177 56.434 55.300 -0.072 0.000 1.070 571 M CB 0.032 32.581 32.600 -0.084 0.000 1.494 571 M HN 0.081 nan 8.290 nan 0.000 0.546 580 A N 0.766 123.666 122.820 0.134 0.000 2.425 580 A HA 0.445 4.765 4.320 -0.000 0.000 0.249 580 A C -0.961 176.759 177.584 0.226 0.000 1.084 580 A CA -0.184 51.956 52.037 0.171 0.000 0.781 580 A CB -0.299 18.777 19.000 0.127 0.000 1.019 580 A HN 0.469 nan 8.150 nan 0.000 0.490 581 Y N 2.924 123.338 120.300 0.189 0.000 2.350 581 Y HA 0.493 5.042 4.550 -0.000 0.000 0.340 581 Y C -0.732 175.297 175.900 0.214 0.000 1.006 581 Y CA -0.850 57.374 58.100 0.207 0.000 1.166 581 Y CB 0.966 39.592 38.460 0.276 0.000 1.168 581 Y HN 0.353 nan 8.280 nan 0.000 0.502 582 V N 9.565 129.176 119.914 -0.505 0.000 2.326 582 V HA 0.340 4.460 4.120 -0.000 0.000 0.281 582 V C -2.126 173.515 176.094 -0.755 0.000 1.015 582 V CA -2.055 59.924 62.300 -0.535 0.000 0.823 582 V CB 0.960 32.678 31.823 -0.176 0.000 1.009 582 V HN 0.753 nan 8.190 nan 0.000 0.436 583 P HA 0.105 nan 4.420 nan 0.000 0.265 583 P C -0.692 176.527 177.300 -0.135 0.000 1.187 583 P CA 0.312 63.165 63.100 -0.412 0.000 0.766 583 P CB 0.973 32.498 31.700 -0.291 0.000 0.820 584 Q N 0.854 120.670 119.800 0.028 0.000 2.626 584 Q HA 0.192 4.532 4.340 -0.000 0.000 0.300 584 Q C 0.115 176.141 176.000 0.044 0.000 0.988 584 Q CA -0.762 55.048 55.803 0.012 0.000 0.761 584 Q CB 1.290 30.033 28.738 0.008 0.000 1.494 584 Q HN 0.253 nan 8.270 nan 0.000 0.439 585 D N 0.106 120.516 120.400 0.016 0.000 2.213 585 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 585 D C 0.671 176.991 176.300 0.033 0.000 0.961 585 D CA 1.100 55.113 54.000 0.021 0.000 0.853 585 D CB 0.233 41.033 40.800 0.001 0.000 0.967 585 D HN 0.417 nan 8.370 nan 0.000 0.496 586 D N 1.093 121.504 120.400 0.018 0.000 2.178 586 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 586 D C -0.009 176.286 176.300 -0.008 0.000 0.974 586 D CA 0.535 54.538 54.000 0.006 0.000 0.841 586 D CB -0.175 40.622 40.800 -0.004 0.000 0.953 586 D HN 0.149 nan 8.370 nan 0.000 0.478 587 D N 0.977 121.368 120.400 -0.014 0.000 2.877 587 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 587 D C 0.210 176.390 176.300 -0.199 0.000 1.089 587 D CA 0.758 54.673 54.000 -0.142 0.000 0.811 587 D CB 0.595 41.351 40.800 -0.074 0.000 1.162 587 D HN 0.130 nan 8.370 nan 0.000 0.513 588 L N 2.664 123.669 121.223 -0.363 0.000 2.365 588 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 588 L C -0.379 176.234 176.870 -0.429 0.000 1.000 588 L CA -0.875 53.844 54.840 -0.201 0.000 0.819 588 L CB 1.096 43.118 42.059 -0.062 0.000 1.284 588 L HN 0.185 nan 8.230 nan 0.000 0.418 589 F N -0.164 119.807 119.950 0.034 0.000 2.575 589 F HA 0.609 5.136 4.527 -0.000 0.000 0.330 589 F C 0.357 176.138 175.800 -0.032 0.000 1.056 589 F CA -0.683 57.302 58.000 -0.025 0.000 0.964 589 F CB 2.253 41.186 39.000 -0.112 0.000 1.258 589 F HN 0.180 nan 8.300 nan 0.000 0.484 590 T N 2.712 117.386 114.554 0.201 0.000 2.841 590 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 590 T C -1.578 173.195 174.700 0.122 0.000 0.991 590 T CA -0.389 61.815 62.100 0.173 0.000 0.966 590 T CB 1.230 70.246 68.868 0.246 0.000 0.962 590 T HN 0.267 nan 8.240 nan 0.000 0.438 591 L N 5.360 126.579 121.223 -0.007 0.000 2.305 591 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 591 L C -0.769 176.162 176.870 0.102 0.000 1.013 591 L CA -0.425 54.358 54.840 -0.095 0.000 0.819 591 L CB 1.192 42.960 42.059 -0.485 0.000 1.227 591 L HN 0.429 nan 8.230 nan 0.000 0.417 592 V N 5.525 125.584 119.914 0.242 0.000 2.815 592 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 592 V C -0.228 176.071 176.094 0.342 0.000 1.064 592 V CA -0.660 61.834 62.300 0.323 0.000 0.952 592 V CB 2.023 34.118 31.823 0.453 0.000 1.020 592 V HN 0.810 nan 8.190 nan 0.000 0.439 593 M N 3.283 123.064 119.600 0.302 0.000 2.165 593 M HA 0.582 5.061 4.480 -0.000 0.000 0.283 593 M C -1.060 175.403 176.300 0.273 0.000 0.978 593 M CA 0.061 55.458 55.300 0.162 0.000 0.948 593 M CB 1.794 34.482 32.600 0.146 0.000 1.599 593 M HN 0.799 nan 8.290 nan 0.000 0.450 594 T N 1.815 116.510 114.554 0.236 0.000 2.896 594 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 594 T C -2.037 172.793 174.700 0.217 0.000 1.108 594 T CA -0.443 61.878 62.100 0.369 0.000 1.004 594 T CB 1.726 70.851 68.868 0.428 0.000 1.159 594 T HN 0.729 nan 8.240 nan 0.000 0.499 595 D N 2.848 123.427 120.400 0.298 0.000 2.440 595 D HA 0.428 5.068 4.640 -0.000 0.000 0.239 595 D C -1.843 174.490 176.300 0.055 0.000 1.084 595 D CA -2.318 51.712 54.000 0.050 0.000 0.843 595 D CB 2.170 43.050 40.800 0.133 0.000 1.097 595 D HN 0.227 nan 8.370 nan 0.000 0.531 596 P HA 0.197 nan 4.420 nan 0.000 0.255 596 P C -0.561 176.715 177.300 -0.040 0.000 1.248 596 P CA 0.043 63.108 63.100 -0.058 0.000 0.807 596 P CB 0.606 32.226 31.700 -0.133 0.000 1.150 597 D N 0.668 120.990 120.400 -0.131 0.000 3.068 597 D HA 0.359 4.999 4.640 -0.000 0.000 0.327 597 D C -0.108 175.902 176.300 -0.483 0.000 1.361 597 D CA -0.131 53.727 54.000 -0.237 0.000 0.877 597 D CB 0.907 41.504 40.800 -0.337 0.000 1.088 597 D HN 0.071 nan 8.370 nan 0.000 0.489 598 A N 1.813 124.579 122.820 -0.090 0.000 2.318 598 A HA 0.532 4.852 4.320 -0.000 0.000 0.317 598 A C -1.866 175.796 177.584 0.131 0.000 1.159 598 A CA -1.338 50.742 52.037 0.072 0.000 0.799 598 A CB 1.928 21.112 19.000 0.307 0.000 1.194 598 A HN -0.102 nan 8.150 nan 0.000 0.479 599 P HA -0.004 nan 4.420 nan 0.000 0.241 599 P C 0.309 177.614 177.300 0.009 0.000 1.191 599 P CA 1.109 64.285 63.100 0.127 0.000 0.771 599 P CB 0.264 31.934 31.700 -0.050 0.000 0.929 600 S N -1.990 113.598 115.700 -0.186 0.000 2.643 600 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 600 S C 0.650 175.097 174.600 -0.255 0.000 1.166 600 S CA -0.843 57.243 58.200 -0.189 0.000 0.815 600 S CB 1.466 64.625 63.200 -0.068 0.000 1.139 600 S HN -0.184 nan 8.310 nan 0.000 0.472 601 K N -0.334 119.980 120.400 -0.143 0.000 2.515 601 K HA 0.019 4.338 4.320 -0.000 0.000 0.196 601 K C 0.754 177.249 176.600 -0.176 0.000 1.038 601 K CA 1.496 57.744 56.287 -0.064 0.000 0.967 601 K CB -0.380 32.136 32.500 0.027 0.000 0.780 601 K HN 0.672 nan 8.250 nan 0.000 0.483 602 T N -0.541 113.821 114.554 -0.320 0.000 3.098 602 T HA -0.007 4.342 4.350 -0.000 0.000 0.246 602 T C -0.151 174.179 174.700 -0.617 0.000 0.983 602 T CA -0.126 61.744 62.100 -0.382 0.000 1.094 602 T CB 0.217 68.975 68.868 -0.183 0.000 1.035 602 T HN 0.132 nan 8.240 nan 0.000 0.456 603 D N 1.700 121.810 120.400 -0.483 0.000 2.339 603 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 603 D C -0.267 175.744 176.300 -0.482 0.000 1.183 603 D CA -0.016 53.731 54.000 -0.421 0.000 0.859 603 D CB 0.382 40.991 40.800 -0.318 0.000 1.067 603 D HN 0.326 nan 8.370 nan 0.000 0.484 604 H N 2.997 121.979 119.070 -0.146 0.000 2.488 604 H HA 0.024 4.580 4.556 -0.000 0.000 0.294 604 H C 1.351 176.608 175.328 -0.118 0.000 1.088 604 H CA -0.201 55.783 56.048 -0.107 0.000 1.086 604 H CB 0.775 30.503 29.762 -0.057 0.000 1.569 604 H HN 0.340 nan 8.280 nan 0.000 0.548 605 K N 0.554 120.827 120.400 -0.212 0.000 2.218 605 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 605 K C 0.580 177.133 176.600 -0.077 0.000 1.046 605 K CA 1.310 57.423 56.287 -0.290 0.000 0.933 605 K CB 0.036 32.132 32.500 -0.673 0.000 0.728 605 K HN 0.263 nan 8.250 nan 0.000 0.454 606 W N 0.409 121.785 121.300 0.127 0.000 2.499 606 W HA 0.419 5.079 4.660 -0.000 0.000 0.362 606 W C -0.124 176.509 176.519 0.190 0.000 0.945 606 W CA -1.066 56.378 57.345 0.165 0.000 1.721 606 W CB -1.172 28.416 29.460 0.213 0.000 1.156 606 W HN -0.093 nan 8.180 nan 0.000 0.547 607 S N 2.668 118.553 115.700 0.309 0.000 2.715 607 S HA -0.085 4.385 4.470 -0.000 0.000 0.318 607 S C 0.778 175.507 174.600 0.215 0.000 1.242 607 S CA 1.143 59.476 58.200 0.222 0.000 1.044 607 S CB 0.057 63.301 63.200 0.074 0.000 0.760 607 S HN 0.277 nan 8.310 nan 0.000 0.501 608 E N 1.880 122.209 120.200 0.214 0.000 3.726 608 E HA -0.210 4.140 4.350 -0.000 0.000 0.165 608 E C -1.162 175.728 176.600 0.484 0.000 1.525 608 E CA 0.399 56.961 56.400 0.270 0.000 0.867 608 E CB -1.306 28.446 29.700 0.086 0.000 1.077 608 E HN 0.564 nan 8.360 nan 0.000 0.378 609 F N 2.032 122.146 119.950 0.273 0.000 2.405 609 F HA 0.288 4.815 4.527 -0.000 0.000 0.355 609 F C 0.548 176.358 175.800 0.017 0.000 1.121 609 F CA -0.687 57.379 58.000 0.110 0.000 1.112 609 F CB 0.835 39.864 39.000 0.049 0.000 1.126 609 F HN 0.414 nan 8.300 nan 0.000 0.481 610 C N 7.685 126.667 119.300 -0.529 0.000 2.540 610 C HA 0.167 4.627 4.460 -0.000 0.000 0.377 610 C C 1.538 176.232 174.990 -0.493 0.000 1.274 610 C CA -0.137 58.449 59.018 -0.719 0.000 1.718 610 C CB -1.181 25.619 27.740 -1.567 0.000 2.391 610 C HN 0.903 nan 8.230 nan 0.000 0.565 611 H N 3.920 122.953 119.070 -0.063 0.000 2.553 611 H HA 0.283 4.839 4.556 -0.000 0.000 0.276 611 H C 0.265 175.559 175.328 -0.057 0.000 0.979 611 H CA 0.571 56.611 56.048 -0.013 0.000 1.268 611 H CB 0.660 30.466 29.762 0.073 0.000 1.450 611 H HN 0.511 nan 8.280 nan 0.000 0.527 612 L N 0.487 121.761 121.223 0.084 0.000 2.672 612 L HA 0.323 4.662 4.340 -0.000 0.000 0.256 612 L C -1.891 175.001 176.870 0.037 0.000 0.946 612 L CA -0.492 54.426 54.840 0.131 0.000 0.889 612 L CB 2.290 44.604 42.059 0.425 0.000 1.441 612 L HN -0.254 nan 8.230 nan 0.000 0.418 613 V N 3.807 123.719 119.914 -0.004 0.000 2.674 613 V HA 0.372 4.491 4.120 -0.000 0.000 0.279 613 V C -0.574 175.541 176.094 0.034 0.000 1.051 613 V CA -0.526 61.760 62.300 -0.024 0.000 0.912 613 V CB 1.824 33.503 31.823 -0.239 0.000 1.044 613 V HN 0.781 nan 8.190 nan 0.000 0.464 614 E N 2.721 122.959 120.200 0.063 0.000 2.171 614 E HA 0.679 5.029 4.350 -0.000 0.000 0.271 614 E C -1.080 175.569 176.600 0.082 0.000 0.916 614 E CA -0.325 56.106 56.400 0.050 0.000 0.774 614 E CB 1.948 31.644 29.700 -0.006 0.000 1.128 614 E HN 0.741 nan 8.360 nan 0.000 0.403 615 C N 1.308 120.675 119.300 0.112 0.000 2.973 615 C HA 0.336 4.796 4.460 -0.000 0.000 0.329 615 C C -0.639 174.411 174.990 0.100 0.000 1.327 615 C CA -0.794 58.321 59.018 0.162 0.000 1.632 615 C CB 1.047 28.953 27.740 0.277 0.000 2.098 615 C HN 0.888 nan 8.230 nan 0.000 0.469 616 D N 0.611 121.074 120.400 0.106 0.000 2.699 616 D HA -0.161 4.478 4.640 -0.000 0.000 0.239 616 D C -0.752 175.599 176.300 0.084 0.000 1.136 616 D CA 0.713 54.753 54.000 0.067 0.000 0.668 616 D CB -1.180 39.637 40.800 0.029 0.000 1.060 616 D HN 0.458 nan 8.370 nan 0.000 0.429 617 L N 0.230 121.521 121.223 0.112 0.000 2.307 617 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 617 L C 0.977 178.037 176.870 0.317 0.000 1.051 617 L CA -0.430 54.496 54.840 0.144 0.000 0.804 617 L CB 1.191 43.231 42.059 -0.033 0.000 1.197 617 L HN 0.008 nan 8.230 nan 0.000 0.431 618 K N 3.252 123.849 120.400 0.327 0.000 2.328 618 K HA 0.662 4.982 4.320 -0.000 0.000 0.246 618 K C -1.156 175.669 176.600 0.375 0.000 0.955 618 K CA -0.905 55.605 56.287 0.372 0.000 0.817 618 K CB 1.900 34.526 32.500 0.210 0.000 1.208 618 K HN 0.344 nan 8.250 nan 0.000 0.432 619 L N 3.400 124.818 121.223 0.325 0.000 2.380 619 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 619 L C 1.260 178.149 176.870 0.033 0.000 1.138 619 L CA -0.448 54.457 54.840 0.109 0.000 0.832 619 L CB 0.572 42.668 42.059 0.063 0.000 1.124 619 L HN 0.682 nan 8.230 nan 0.000 0.454 620 L N 2.151 123.359 121.223 -0.025 0.000 2.109 620 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 620 L C 1.344 178.168 176.870 -0.076 0.000 1.086 620 L CA 0.413 55.236 54.840 -0.028 0.000 0.760 620 L CB -0.356 41.685 42.059 -0.030 0.000 0.910 620 L HN 0.884 nan 8.230 nan 0.000 0.437 632 E N 1.162 121.473 120.200 0.184 0.000 2.283 632 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 632 E C -1.080 175.716 176.600 0.326 0.000 1.027 632 E CA -0.169 56.420 56.400 0.315 0.000 0.843 632 E CB 1.528 31.522 29.700 0.489 0.000 1.062 632 E HN 0.474 nan 8.360 nan 0.000 0.401 633 F N 3.897 123.962 119.950 0.191 0.000 2.672 633 F HA 0.482 5.009 4.527 -0.000 0.000 0.311 633 F C -2.064 173.843 175.800 0.178 0.000 1.113 633 F CA -0.946 57.074 58.000 0.033 0.000 0.996 633 F CB 1.116 40.083 39.000 -0.054 0.000 1.286 633 F HN 0.394 nan 8.300 nan 0.000 0.441 634 F N 2.987 122.331 119.950 -1.010 0.000 2.725 634 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 634 F C -1.926 173.421 175.800 -0.755 0.000 1.121 634 F CA -1.101 56.472 58.000 -0.712 0.000 0.978 634 F CB 0.506 39.370 39.000 -0.227 0.000 1.274 634 F HN 0.771 nan 8.300 nan 0.000 0.440 635 A N 2.170 124.844 122.820 -0.244 0.000 2.318 635 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 635 A C -0.806 176.779 177.584 0.001 0.000 1.159 635 A CA -0.246 51.673 52.037 -0.196 0.000 0.799 635 A CB 1.362 20.255 19.000 -0.179 0.000 1.194 635 A HN 1.462 nan 8.150 nan 0.000 0.479 636 S N 1.724 117.424 115.700 -0.000 0.000 2.541 636 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 636 S C -0.752 173.712 174.600 -0.226 0.000 1.133 636 S CA -0.571 57.590 58.200 -0.065 0.000 0.876 636 S CB 1.246 64.422 63.200 -0.040 0.000 1.105 636 S HN 0.740 nan 8.310 nan 0.000 0.470 637 E N 1.163 121.232 120.200 -0.218 0.000 2.330 637 E HA 0.464 4.814 4.350 -0.000 0.000 0.256 637 E C -1.036 175.329 176.600 -0.391 0.000 1.146 637 E CA -0.564 55.677 56.400 -0.265 0.000 0.945 637 E CB 0.605 30.265 29.700 -0.067 0.000 1.182 637 E HN 0.471 nan 8.360 nan 0.000 0.480 638 F N 0.569 120.559 119.950 0.066 0.000 2.399 638 F HA 0.209 4.736 4.527 -0.000 0.000 0.328 638 F C 0.706 176.540 175.800 0.056 0.000 1.084 638 F CA -0.589 57.443 58.000 0.053 0.000 1.053 638 F CB 0.732 39.757 39.000 0.040 0.000 1.209 638 F HN 0.298 nan 8.300 nan 0.000 0.502 639 N N 0.535 119.391 118.700 0.259 0.000 2.462 639 N HA 0.042 4.782 4.740 -0.000 0.000 0.242 639 N C 0.664 176.272 175.510 0.164 0.000 1.010 639 N CA -0.000 53.146 53.050 0.161 0.000 0.939 639 N CB 0.888 39.448 38.487 0.121 0.000 1.127 639 N HN 0.735 nan 8.380 nan 0.000 0.509 640 T N 2.999 117.637 114.554 0.139 0.000 2.995 640 T HA -0.057 4.292 4.350 -0.000 0.000 0.269 640 T C 1.642 176.390 174.700 0.081 0.000 1.091 640 T CA 1.026 63.192 62.100 0.111 0.000 1.128 640 T CB -0.010 68.919 68.868 0.103 0.000 0.891 640 T HN 0.441 nan 8.240 nan 0.000 0.492 641 K N 1.129 121.573 120.400 0.072 0.000 1.974 641 K HA -0.113 4.207 4.320 -0.000 0.000 0.232 641 K C 2.112 178.741 176.600 0.049 0.000 1.027 641 K CA 1.850 58.170 56.287 0.055 0.000 1.049 641 K CB -1.429 31.101 32.500 0.049 0.000 0.732 641 K HN 0.391 nan 8.250 nan 0.000 0.452 642 G N 1.919 110.748 108.800 0.049 0.000 3.186 642 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.214 642 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.214 642 G C 0.328 175.253 174.900 0.041 0.000 1.222 642 G CA 0.374 45.497 45.100 0.039 0.000 0.921 642 G HN 0.412 nan 8.290 nan 0.000 0.504 643 S N -0.543 115.187 115.700 0.049 0.000 2.645 643 S HA 0.486 4.956 4.470 -0.000 0.000 0.266 643 S C -0.305 174.318 174.600 0.038 0.000 1.258 643 S CA -0.812 57.416 58.200 0.047 0.000 0.990 643 S CB 1.465 64.695 63.200 0.050 0.000 0.967 643 S HN 0.169 nan 8.310 nan 0.000 0.556 644 N N -0.046 118.678 118.700 0.040 0.000 2.461 644 N HA 0.372 5.111 4.740 -0.000 0.000 0.284 644 N C -1.646 173.892 175.510 0.047 0.000 1.049 644 N CA -0.457 52.615 53.050 0.036 0.000 0.889 644 N CB 1.952 40.453 38.487 0.023 0.000 1.365 644 N HN 0.582 nan 8.380 nan 0.000 0.499 645 T N 2.652 117.229 114.554 0.039 0.000 2.723 645 T HA 0.199 4.549 4.350 -0.000 0.000 0.297 645 T C 1.494 176.203 174.700 0.014 0.000 0.925 645 T CA -0.266 61.856 62.100 0.036 0.000 1.030 645 T CB 0.302 69.195 68.868 0.042 0.000 0.905 645 T HN 0.348 nan 8.240 nan 0.000 0.502 646 L N 2.946 124.173 121.223 0.007 0.000 2.179 646 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 646 L C 0.457 177.264 176.870 -0.105 0.000 1.096 646 L CA 0.811 55.633 54.840 -0.029 0.000 0.779 646 L CB 0.114 42.169 42.059 -0.007 0.000 0.922 646 L HN 0.514 nan 8.230 nan 0.000 0.443 647 I N 1.423 121.917 120.570 -0.127 0.000 2.493 647 I HA 0.124 4.294 4.170 -0.000 0.000 0.279 647 I C -0.093 175.980 176.117 -0.073 0.000 1.045 647 I CA -0.770 60.425 61.300 -0.175 0.000 1.106 647 I CB 1.163 38.957 38.000 -0.344 0.000 1.216 647 I HN 0.139 nan 8.210 nan 0.000 0.459 648 E N 5.631 125.812 120.200 -0.032 0.000 2.459 648 E HA -0.166 4.184 4.350 -0.000 0.000 0.264 648 E C -0.783 175.878 176.600 0.102 0.000 1.055 648 E CA 0.021 56.453 56.400 0.052 0.000 0.957 648 E CB 0.751 30.478 29.700 0.044 0.000 0.952 648 E HN 0.439 nan 8.360 nan 0.000 0.448 649 Y N 2.088 122.438 120.300 0.085 0.000 2.497 649 Y HA 0.176 4.726 4.550 -0.000 0.000 0.334 649 Y C 0.137 176.130 175.900 0.154 0.000 1.199 649 Y CA 0.165 58.356 58.100 0.152 0.000 1.425 649 Y CB 0.598 39.176 38.460 0.196 0.000 1.291 649 Y HN 0.587 nan 8.280 nan 0.000 0.562 650 M N 6.368 125.589 119.600 -0.632 0.000 2.183 650 M HA 0.416 4.895 4.480 -0.000 0.000 0.277 650 M C -0.266 175.712 176.300 -0.535 0.000 0.995 650 M CA -0.476 54.600 55.300 -0.372 0.000 0.969 650 M CB 1.018 33.585 32.600 -0.055 0.000 1.659 650 M HN 0.875 nan 8.290 nan 0.000 0.462 651 G N 4.443 112.986 108.800 -0.428 0.000 2.716 651 G HA2 0.391 4.351 3.960 -0.000 0.000 0.251 651 G HA3 0.391 4.351 3.960 -0.000 0.000 0.251 651 G C -2.915 171.870 174.900 -0.192 0.000 1.224 651 G CA -0.890 44.078 45.100 -0.221 0.000 0.891 651 G HN 0.438 nan 8.290 nan 0.000 0.561 652 P HA 0.327 nan 4.420 nan 0.000 0.268 652 P C -0.209 177.006 177.300 -0.140 0.000 1.205 652 P CA 0.419 63.241 63.100 -0.463 0.000 0.771 652 P CB 1.277 32.450 31.700 -0.878 0.000 0.858 653 A N 3.379 126.186 122.820 -0.022 0.000 3.165 653 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 653 A C -2.368 175.203 177.584 -0.022 0.000 0.935 653 A CA -0.723 51.296 52.037 -0.031 0.000 1.100 653 A CB -0.229 18.747 19.000 -0.040 0.000 1.260 653 A HN 0.380 nan 8.150 nan 0.000 0.532 654 P HA 0.307 nan 4.420 nan 0.000 0.268 654 P C -2.926 174.333 177.300 -0.069 0.000 1.205 654 P CA -0.708 62.293 63.100 -0.164 0.000 0.771 654 P CB 0.104 31.421 31.700 -0.637 0.000 0.858 655 P HA 0.096 nan 4.420 nan 0.000 0.267 655 P C 0.135 177.451 177.300 0.027 0.000 1.209 655 P CA 0.017 63.155 63.100 0.064 0.000 0.763 655 P CB 0.281 32.068 31.700 0.144 0.000 0.816 656 K N 2.980 123.391 120.400 0.019 0.000 2.504 656 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 656 K C 1.234 177.847 176.600 0.023 0.000 1.025 656 K CA 1.211 57.505 56.287 0.012 0.000 1.093 656 K CB -0.754 31.754 32.500 0.013 0.000 0.873 656 K HN 0.769 nan 8.250 nan 0.000 0.483 657 G N 2.204 111.015 108.800 0.019 0.000 2.225 657 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 657 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 657 G C 0.749 175.674 174.900 0.040 0.000 0.988 657 G CA 0.657 45.772 45.100 0.026 0.000 0.625 657 G HN 0.803 nan 8.290 nan 0.000 0.527 658 S N 0.431 116.169 115.700 0.062 0.000 2.515 658 S HA 0.432 4.902 4.470 -0.000 0.000 0.231 658 S C 1.907 176.590 174.600 0.139 0.000 0.987 658 S CA 1.245 59.514 58.200 0.115 0.000 0.936 658 S CB -0.030 63.304 63.200 0.225 0.000 0.766 658 S HN 2.590 nan 8.310 nan 0.000 0.528 659 G N 1.587 110.444 108.800 0.095 0.000 2.685 659 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.387 659 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.387 659 G C -3.301 171.689 174.900 0.150 0.000 1.324 659 G CA -0.606 44.558 45.100 0.106 0.000 0.878 659 G HN 0.361 nan 8.290 nan 0.000 0.527 660 P HA 0.349 nan 4.420 nan 0.000 0.277 660 P C -0.633 176.935 177.300 0.447 0.000 1.240 660 P CA 0.056 63.310 63.100 0.256 0.000 0.798 660 P CB 0.707 32.539 31.700 0.221 0.000 0.979 661 H N 0.408 119.567 119.070 0.148 0.000 2.679 661 H HA 0.420 4.976 4.556 -0.000 0.000 0.367 661 H C 0.166 175.268 175.328 -0.377 0.000 1.162 661 H CA -1.029 54.940 56.048 -0.133 0.000 1.181 661 H CB 2.128 31.676 29.762 -0.358 0.000 1.693 661 H HN 0.244 nan 8.280 nan 0.000 0.538 662 R N 1.866 122.133 120.500 -0.389 0.000 2.254 662 R HA 0.176 4.516 4.340 -0.000 0.000 0.318 662 R C -1.255 174.587 176.300 -0.763 0.000 1.031 662 R CA -0.364 55.404 56.100 -0.553 0.000 0.905 662 R CB 0.556 30.636 30.300 -0.368 0.000 1.050 662 R HN 0.459 nan 8.270 nan 0.000 0.456 663 Y N 2.162 122.185 120.300 -0.461 0.000 2.478 663 Y HA 0.237 4.787 4.550 -0.000 0.000 0.329 663 Y C -0.163 175.514 175.900 -0.372 0.000 0.967 663 Y CA -0.751 57.009 58.100 -0.567 0.000 1.255 663 Y CB 1.316 39.062 38.460 -1.189 0.000 1.103 663 Y HN 0.216 nan 8.280 nan 0.000 0.497 664 V N 4.947 124.775 119.914 -0.142 0.000 2.370 664 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 664 V C -0.318 175.761 176.094 -0.025 0.000 1.029 664 V CA -0.954 61.340 62.300 -0.011 0.000 0.870 664 V CB 0.395 32.185 31.823 -0.055 0.000 0.984 664 V HN 0.446 nan 8.190 nan 0.000 0.451 665 F N 5.377 125.506 119.950 0.297 0.000 2.408 665 F HA 0.699 5.226 4.527 -0.000 0.000 0.344 665 F C -0.136 175.770 175.800 0.176 0.000 1.112 665 F CA -0.501 57.678 58.000 0.298 0.000 1.096 665 F CB 1.450 40.697 39.000 0.412 0.000 1.129 665 F HN 0.243 nan 8.300 nan 0.000 0.486 666 L N 4.530 125.929 121.223 0.293 0.000 2.410 666 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 666 L C -1.189 175.686 176.870 0.008 0.000 0.983 666 L CA -0.575 54.301 54.840 0.059 0.000 0.822 666 L CB 1.876 43.924 42.059 -0.018 0.000 1.285 666 L HN 0.431 nan 8.230 nan 0.000 0.409 667 L N 3.418 124.555 121.223 -0.143 0.000 2.287 667 L HA 0.594 4.933 4.340 -0.000 0.000 0.287 667 L C -1.360 175.366 176.870 -0.239 0.000 1.022 667 L CA 0.061 54.818 54.840 -0.137 0.000 0.814 667 L CB 0.579 42.541 42.059 -0.161 0.000 1.217 667 L HN 0.369 nan 8.230 nan 0.000 0.420 668 Y N 3.614 123.923 120.300 0.015 0.000 2.468 668 Y HA 0.470 5.020 4.550 -0.000 0.000 0.342 668 Y C -0.041 175.880 175.900 0.035 0.000 1.021 668 Y CA -0.623 57.479 58.100 0.003 0.000 1.079 668 Y CB 1.663 40.100 38.460 -0.037 0.000 1.226 668 Y HN 0.451 nan 8.280 nan 0.000 0.460 669 K N 3.042 123.500 120.400 0.096 0.000 2.211 669 K HA 0.320 4.640 4.320 -0.000 0.000 0.275 669 K C -0.918 175.623 176.600 -0.098 0.000 1.024 669 K CA -0.473 55.712 56.287 -0.168 0.000 0.887 669 K CB 0.735 33.110 32.500 -0.207 0.000 1.084 669 K HN 0.762 nan 8.250 nan 0.000 0.463 670 Q N 3.584 123.299 119.800 -0.141 0.000 2.306 670 Q HA 0.251 4.591 4.340 -0.000 0.000 0.241 670 Q C -2.232 173.754 176.000 -0.023 0.000 0.948 670 Q CA -2.047 53.751 55.803 -0.009 0.000 0.886 670 Q CB 0.675 29.484 28.738 0.118 0.000 1.227 670 Q HN 0.477 nan 8.270 nan 0.000 0.457 671 P HA -0.047 nan 4.420 nan 0.000 0.268 671 P C -0.888 176.412 177.300 -0.000 0.000 1.205 671 P CA -0.115 62.991 63.100 0.011 0.000 0.771 671 P CB 0.469 32.184 31.700 0.025 0.000 0.858 672 K N 2.061 122.456 120.400 -0.009 0.000 2.484 672 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 672 K C 1.276 177.866 176.600 -0.016 0.000 1.013 672 K CA 1.085 57.362 56.287 -0.016 0.000 1.029 672 K CB -0.689 31.806 32.500 -0.009 0.000 0.902 672 K HN 0.748 nan 8.250 nan 0.000 0.481 673 G N 1.977 110.762 108.800 -0.024 0.000 2.245 673 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 673 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 673 G C -0.065 174.808 174.900 -0.044 0.000 0.985 673 G CA 0.334 45.416 45.100 -0.029 0.000 0.625 673 G HN 0.840 nan 8.290 nan 0.000 0.536 674 V N 2.094 121.982 119.914 -0.044 0.000 2.350 674 V HA 0.634 4.754 4.120 -0.000 0.000 0.276 674 V C 0.302 176.297 176.094 -0.166 0.000 1.028 674 V CA -0.355 61.894 62.300 -0.086 0.000 0.860 674 V CB 1.126 32.924 31.823 -0.042 0.000 0.990 674 V HN 0.450 nan 8.190 nan 0.000 0.453 675 D N 4.511 124.773 120.400 -0.230 0.000 2.411 675 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 675 D C 1.247 177.157 176.300 -0.650 0.000 1.201 675 D CA 0.247 54.071 54.000 -0.293 0.000 0.996 675 D CB 1.634 42.325 40.800 -0.181 0.000 1.101 675 D HN 0.682 nan 8.370 nan 0.000 0.504 676 S N -0.665 114.692 115.700 -0.571 0.000 2.474 676 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 676 S C 1.817 176.131 174.600 -0.476 0.000 0.997 676 S CA 0.970 58.714 58.200 -0.760 0.000 0.949 676 S CB -0.777 62.356 63.200 -0.113 0.000 0.766 676 S HN 0.591 nan 8.310 nan 0.000 0.517 677 S N 1.418 116.937 115.700 -0.303 0.000 2.537 677 S HA 0.043 4.513 4.470 -0.000 0.000 0.240 677 S C 1.325 175.829 174.600 -0.161 0.000 0.981 677 S CA 0.513 58.615 58.200 -0.163 0.000 0.948 677 S CB -0.420 62.711 63.200 -0.115 0.000 0.759 677 S HN 0.668 nan 8.310 nan 0.000 0.531 678 K N -0.165 120.057 120.400 -0.297 0.000 2.358 678 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 678 K C -0.788 175.803 176.600 -0.015 0.000 1.030 678 K CA -0.353 55.833 56.287 -0.168 0.000 1.097 678 K CB 0.259 32.654 32.500 -0.175 0.000 0.862 678 K HN 0.276 nan 8.250 nan 0.000 0.534 679 F N 2.103 122.052 119.950 -0.002 0.000 2.389 679 F HA 0.112 4.639 4.527 -0.000 0.000 0.337 679 F C 1.245 177.097 175.800 0.087 0.000 1.112 679 F CA -2.001 55.985 58.000 -0.024 0.000 1.192 679 F CB 0.544 39.555 39.000 0.018 0.000 1.185 679 F HN -0.090 nan 8.300 nan 0.000 0.552 680 S N 1.582 117.446 115.700 0.273 0.000 2.558 680 S HA 0.045 4.515 4.470 -0.000 0.000 0.291 680 S C 0.011 174.860 174.600 0.415 0.000 1.306 680 S CA -0.813 57.551 58.200 0.274 0.000 1.056 680 S CB 0.336 63.672 63.200 0.228 0.000 0.836 680 S HN 0.660 nan 8.310 nan 0.000 0.504 681 K N 0.997 121.525 120.400 0.213 0.000 2.230 681 K HA 0.289 4.609 4.320 -0.000 0.000 0.253 681 K C -0.662 175.967 176.600 0.048 0.000 1.008 681 K CA -0.283 56.078 56.287 0.123 0.000 0.910 681 K CB 0.190 32.708 32.500 0.031 0.000 0.994 681 K HN 0.725 nan 8.250 nan 0.000 0.495 682 I N 4.379 124.901 120.570 -0.080 0.000 2.502 682 I HA 0.046 4.216 4.170 -0.000 0.000 0.276 682 I C 1.045 177.021 176.117 -0.234 0.000 1.057 682 I CA -0.415 60.748 61.300 -0.228 0.000 1.163 682 I CB 1.430 39.183 38.000 -0.412 0.000 1.288 682 I HN 0.812 nan 8.210 nan 0.000 0.479 683 K N 4.178 124.447 120.400 -0.217 0.000 2.023 683 K HA -0.241 4.078 4.320 -0.000 0.000 0.227 683 K C 0.344 176.819 176.600 -0.208 0.000 1.054 683 K CA 2.418 58.595 56.287 -0.183 0.000 0.977 683 K CB 0.188 32.583 32.500 -0.174 0.000 0.733 683 K HN 0.843 nan 8.250 nan 0.000 0.451 684 D N -4.005 116.240 120.400 -0.258 0.000 2.851 684 D HA 0.080 4.720 4.640 -0.000 0.000 0.339 684 D C 0.395 176.430 176.300 -0.442 0.000 1.347 684 D CA -0.672 53.137 54.000 -0.318 0.000 0.888 684 D CB 0.246 40.894 40.800 -0.254 0.000 1.431 684 D HN 0.044 nan 8.370 nan 0.000 0.509 685 R N -0.456 119.692 120.500 -0.588 0.000 2.075 685 R HA 0.087 4.426 4.340 -0.000 0.000 0.230 685 R C -1.240 174.599 176.300 -0.767 0.000 1.140 685 R CA 0.865 56.408 56.100 -0.929 0.000 0.928 685 R CB -1.640 27.788 30.300 -1.454 0.000 0.834 685 R HN 0.415 nan 8.270 nan 0.000 0.429 686 P HA -0.042 nan 4.420 nan 0.000 0.261 686 P C -0.957 176.370 177.300 0.045 0.000 1.183 686 P CA 0.795 63.808 63.100 -0.144 0.000 0.761 686 P CB 0.164 31.792 31.700 -0.120 0.000 0.785 687 N N 1.123 119.957 118.700 0.224 0.000 2.753 687 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 687 N C -0.611 175.169 175.510 0.449 0.000 1.097 687 N CA 1.260 54.493 53.050 0.305 0.000 0.786 687 N CB -2.267 36.373 38.487 0.254 0.000 1.137 687 N HN 0.526 nan 8.380 nan 0.000 0.566 688 W N -1.292 119.990 121.300 -0.030 0.000 4.551 688 W HA -0.175 4.484 4.660 -0.000 0.000 0.343 688 W C 1.386 177.804 176.519 -0.167 0.000 1.269 688 W CA 1.736 59.036 57.345 -0.076 0.000 0.799 688 W CB -1.929 27.599 29.460 0.114 0.000 2.352 688 W HN 0.874 nan 8.180 nan 0.000 1.462 689 G N -1.893 106.897 108.800 -0.016 0.000 2.179 689 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.257 689 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.257 689 G C 0.323 175.131 174.900 -0.153 0.000 1.010 689 G CA 0.448 45.473 45.100 -0.125 0.000 0.736 689 G HN 0.529 nan 8.290 nan 0.000 0.513 690 Y N -0.247 120.098 120.300 0.075 0.000 2.482 690 Y HA 0.349 4.899 4.550 -0.000 0.000 0.270 690 Y C 2.480 178.411 175.900 0.050 0.000 1.152 690 Y CA 0.986 59.125 58.100 0.065 0.000 1.292 690 Y CB 0.481 38.981 38.460 0.067 0.000 1.070 690 Y HN 0.801 nan 8.280 nan 0.000 0.528 691 G N -0.024 108.878 108.800 0.171 0.000 3.548 691 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.224 691 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.224 691 G C 0.754 175.736 174.900 0.136 0.000 1.351 691 G CA 0.555 45.732 45.100 0.129 0.000 0.905 691 G HN 0.451 nan 8.290 nan 0.000 0.561 692 T N 1.618 116.252 114.554 0.134 0.000 2.900 692 T HA 0.535 4.885 4.350 -0.000 0.000 0.307 692 T C -2.256 172.500 174.700 0.094 0.000 1.065 692 T CA -0.545 61.609 62.100 0.091 0.000 1.105 692 T CB 1.778 70.678 68.868 0.053 0.000 0.979 692 T HN 0.366 nan 8.240 nan 0.000 0.544 693 P HA 0.474 nan 4.420 nan 0.000 0.277 693 P C 0.024 177.337 177.300 0.021 0.000 1.240 693 P CA 0.106 63.250 63.100 0.074 0.000 0.798 693 P CB 0.509 32.250 31.700 0.069 0.000 0.979 694 A N 0.312 123.134 122.820 0.003 0.000 2.846 694 A HA -0.068 4.252 4.320 -0.000 0.000 0.287 694 A C 0.385 177.922 177.584 -0.078 0.000 1.469 694 A CA 1.170 53.151 52.037 -0.093 0.000 0.757 694 A CB -2.732 16.170 19.000 -0.164 0.000 1.033 694 A HN 0.661 nan 8.150 nan 0.000 0.516 695 T N -3.306 111.211 114.554 -0.062 0.000 2.916 695 T HA 0.908 5.258 4.350 -0.000 0.000 0.298 695 T C 0.402 174.973 174.700 -0.214 0.000 1.031 695 T CA 0.343 62.343 62.100 -0.167 0.000 0.993 695 T CB 1.990 70.736 68.868 -0.202 0.000 1.045 695 T HN 2.162 nan 8.240 nan 0.000 0.454 696 G N 1.334 109.865 108.800 -0.448 0.000 2.947 696 G HA2 0.367 4.327 3.960 -0.000 0.000 0.115 696 G HA3 0.367 4.327 3.960 -0.000 0.000 0.115 696 G C 1.048 175.276 174.900 -1.120 0.000 1.214 696 G CA 0.517 45.052 45.100 -0.942 0.000 1.324 696 G HN 1.560 nan 8.290 nan 0.000 0.645 697 V N 0.390 119.525 119.914 -1.298 0.000 2.370 697 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 697 V C 2.541 178.417 176.094 -0.363 0.000 1.068 697 V CA 3.087 64.905 62.300 -0.803 0.000 1.061 697 V CB -1.441 30.174 31.823 -0.346 0.000 0.656 697 V HN 1.244 nan 8.190 nan 0.000 0.455 698 G N 0.286 108.923 108.800 -0.272 0.000 2.433 698 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.216 698 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.216 698 G C 1.519 176.264 174.900 -0.258 0.000 1.186 698 G CA 1.214 46.219 45.100 -0.158 0.000 0.779 698 G HN 0.604 nan 8.290 nan 0.000 0.543 699 K N -0.114 120.070 120.400 -0.360 0.000 1.991 699 K HA -0.149 4.170 4.320 -0.000 0.000 0.212 699 K C 2.072 178.538 176.600 -0.223 0.000 1.049 699 K CA 1.538 57.593 56.287 -0.387 0.000 0.932 699 K CB -0.766 31.315 32.500 -0.697 0.000 0.717 699 K HN 0.385 nan 8.250 nan 0.000 0.441 700 W N 0.799 121.891 121.300 -0.346 0.000 2.358 700 W HA -0.122 4.538 4.660 -0.000 0.000 0.303 700 W C 1.943 178.301 176.519 -0.267 0.000 1.208 700 W CA 2.561 59.823 57.345 -0.138 0.000 1.274 700 W CB -0.589 28.866 29.460 -0.009 0.000 1.138 700 W HN 0.210 nan 8.180 nan 0.000 0.515 701 A N 0.134 122.761 122.820 -0.321 0.000 1.930 701 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 701 A C 2.050 179.348 177.584 -0.475 0.000 1.175 701 A CA 1.575 53.247 52.037 -0.608 0.000 0.627 701 A CB -0.563 18.076 19.000 -0.601 0.000 0.815 701 A HN 0.131 nan 8.150 nan 0.000 0.443 702 K N 0.313 120.525 120.400 -0.313 0.000 2.031 702 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 702 K C 1.803 178.261 176.600 -0.237 0.000 1.049 702 K CA 1.565 57.713 56.287 -0.231 0.000 0.939 702 K CB -0.486 31.907 32.500 -0.178 0.000 0.717 702 K HN 0.882 nan 8.250 nan 0.000 0.438 703 E N 0.187 120.242 120.200 -0.243 0.000 2.515 703 E HA -0.093 4.256 4.350 -0.000 0.000 0.201 703 E C 0.618 177.061 176.600 -0.262 0.000 1.071 703 E CA 0.715 56.999 56.400 -0.193 0.000 0.880 703 E CB -0.061 29.574 29.700 -0.108 0.000 0.828 703 E HN 0.119 nan 8.360 nan 0.000 0.540 704 N N 0.820 119.258 118.700 -0.435 0.000 2.197 704 N HA 0.069 4.809 4.740 -0.000 0.000 0.228 704 N C -0.798 174.472 175.510 -0.400 0.000 1.212 704 N CA 0.017 52.766 53.050 -0.503 0.000 0.883 704 N CB 0.421 38.267 38.487 -1.067 0.000 1.107 704 N HN 0.211 nan 8.380 nan 0.000 0.519 705 N N 0.773 119.300 118.700 -0.289 0.000 2.727 705 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 705 N C -0.883 174.508 175.510 -0.198 0.000 1.048 705 N CA 0.253 53.191 53.050 -0.186 0.000 0.714 705 N CB -1.101 37.325 38.487 -0.102 0.000 0.959 705 N HN 0.277 nan 8.380 nan 0.000 0.544 706 L N 0.337 121.376 121.223 -0.308 0.000 2.375 706 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 706 L C 0.748 177.633 176.870 0.025 0.000 1.107 706 L CA -0.257 54.445 54.840 -0.231 0.000 0.806 706 L CB 1.206 42.942 42.059 -0.538 0.000 1.146 706 L HN 0.251 nan 8.230 nan 0.000 0.447 707 Q N 3.088 122.965 119.800 0.128 0.000 2.372 707 Q HA 0.328 4.668 4.340 -0.000 0.000 0.259 707 Q C -0.814 175.285 176.000 0.164 0.000 0.993 707 Q CA -0.580 55.314 55.803 0.151 0.000 0.854 707 Q CB 1.601 30.399 28.738 0.100 0.000 1.231 707 Q HN 0.564 nan 8.270 nan 0.000 0.462 708 L N 4.811 126.077 121.223 0.071 0.000 2.513 708 L HA -0.008 4.331 4.340 -0.000 0.000 0.272 708 L C 0.206 177.052 176.870 -0.040 0.000 1.187 708 L CA 0.181 54.811 54.840 -0.351 0.000 0.895 708 L CB 0.873 42.628 42.059 -0.507 0.000 1.147 708 L HN 0.674 nan 8.230 nan 0.000 0.483 709 V N 4.471 124.327 119.914 -0.095 0.000 3.359 709 V HA 0.370 4.490 4.120 -0.000 0.000 0.245 709 V C 0.460 176.710 176.094 0.259 0.000 1.247 709 V CA 0.777 63.126 62.300 0.081 0.000 1.145 709 V CB 0.875 32.594 31.823 -0.174 0.000 0.906 709 V HN 0.863 nan 8.190 nan 0.000 0.464 710 A N -0.938 121.976 122.820 0.157 0.000 2.599 710 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 710 A C -0.884 176.815 177.584 0.192 0.000 1.101 710 A CA 0.068 52.295 52.037 0.316 0.000 0.674 710 A CB 1.949 21.178 19.000 0.382 0.000 1.277 710 A HN 0.131 nan 8.150 nan 0.000 0.419 711 S N 0.207 116.109 115.700 0.337 0.000 2.542 711 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 711 S C -1.766 173.150 174.600 0.526 0.000 1.148 711 S CA -0.575 57.804 58.200 0.298 0.000 0.886 711 S CB 1.435 64.627 63.200 -0.012 0.000 1.109 711 S HN 1.120 nan 8.310 nan 0.000 0.458 712 N N 1.543 120.574 118.700 0.553 0.000 2.647 712 N HA 0.828 5.568 4.740 -0.000 0.000 0.266 712 N C -1.522 174.454 175.510 0.776 0.000 1.373 712 N CA -0.575 52.854 53.050 0.632 0.000 0.807 712 N CB 1.881 40.650 38.487 0.469 0.000 1.513 712 N HN 0.723 nan 8.380 nan 0.000 0.505 713 F N -0.687 119.507 119.950 0.408 0.000 2.773 713 F HA 0.741 5.268 4.527 -0.001 0.000 0.314 713 F C -1.802 174.214 175.800 0.360 0.000 1.160 713 F CA -1.211 56.988 58.000 0.332 0.000 0.920 713 F CB 0.984 40.031 39.000 0.079 0.000 1.323 713 F HN 0.350 nan 8.300 nan 0.000 0.457 714 F N -0.356 119.582 119.950 -0.021 0.000 2.715 714 F HA 0.821 5.348 4.527 -0.000 0.000 0.318 714 F C -2.348 173.467 175.800 0.025 0.000 1.141 714 F CA -1.860 56.086 58.000 -0.090 0.000 0.950 714 F CB 1.275 40.354 39.000 0.132 0.000 1.374 714 F HN 0.567 nan 8.300 nan 0.000 0.477 715 Y N 0.920 121.402 120.300 0.304 0.000 2.468 715 Y HA 0.822 5.372 4.550 -0.000 0.000 0.342 715 Y C -0.050 176.095 175.900 0.408 0.000 1.021 715 Y CA -0.736 57.512 58.100 0.246 0.000 1.079 715 Y CB 2.202 40.763 38.460 0.168 0.000 1.226 715 Y HN 0.992 nan 8.280 nan 0.000 0.460 716 A N 2.103 125.248 122.820 0.542 0.000 2.549 716 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 716 A C -1.473 176.269 177.584 0.264 0.000 1.061 716 A CA -0.650 51.625 52.037 0.396 0.000 0.690 716 A CB 2.146 21.342 19.000 0.327 0.000 1.287 716 A HN 0.731 nan 8.150 nan 0.000 0.402 717 E N -0.046 120.233 120.200 0.132 0.000 2.390 717 E HA 0.605 4.955 4.350 -0.000 0.000 0.277 717 E C -1.558 175.047 176.600 0.008 0.000 0.939 717 E CA -0.420 56.008 56.400 0.046 0.000 0.769 717 E CB 2.253 31.993 29.700 0.066 0.000 1.251 717 E HN 0.520 nan 8.360 nan 0.000 0.450 718 T N 3.199 117.738 114.554 -0.025 0.000 2.833 718 T HA 0.375 4.725 4.350 -0.000 0.000 0.297 718 T C -0.543 174.153 174.700 -0.005 0.000 1.015 718 T CA -0.609 61.480 62.100 -0.018 0.000 0.963 718 T CB 0.903 69.752 68.868 -0.031 0.000 0.955 718 T HN 0.248 nan 8.240 nan 0.000 0.449 719 K N 0.000 120.401 120.400 0.002 0.000 2.780 719 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 719 K CA 0.000 56.291 56.287 0.006 0.000 0.838 719 K CB 0.000 32.505 32.500 0.008 0.000 1.064 719 K HN 0.000 nan 8.250 nan 0.000 0.543