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 3lh5_1_A DATA FIRST_RESID 516 DATA SEQUENCE GDSFYIRTHF EYEKESPYGL SFNKGEVFRV VDTLYNGKLG SWLAIRIGKN DATA SEQUENCE HKEVERGIIP NKNRAEQLAS VQYXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VQTKFPAYER VVLREAGFLR PVTIFGPIAD VAREKLAREE DATA SEQUENCE PDIYQIAKSE PRDAGTDQXX XGIIRLHTIK QIIDQDKHAL LDVTPNAVDR DATA SEQUENCE LNYAQWYPIV VFLNPDSKQG VKTMRMRLCP ESRKSARKLY ERSHKLRKNN DATA SEQUENCE HHLFTTTINL NSMNDGWYGA LKEAIQQQQN QLVWVSEG 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 516 G HA2 0.000 nan 3.960 nan 0.000 0.244 516 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 516 G C 0.000 174.905 174.900 0.008 0.000 0.946 516 G CA 0.000 45.105 45.100 0.008 0.000 0.502 517 D N 1.126 121.521 120.400 -0.009 0.000 2.144 517 D HA 0.087 4.726 4.640 -0.001 0.000 0.200 517 D C 2.022 178.323 176.300 0.002 0.000 0.978 517 D CA 1.435 55.430 54.000 -0.008 0.000 0.833 517 D CB -0.077 40.702 40.800 -0.035 0.000 0.961 517 D HN 0.498 nan 8.370 nan 0.000 0.470 518 S N 0.153 115.814 115.700 -0.065 0.000 2.579 518 S HA 0.363 4.832 4.470 -0.001 0.000 0.275 518 S C -0.111 174.446 174.600 -0.072 0.000 1.345 518 S CA -0.729 57.355 58.200 -0.194 0.000 1.031 518 S CB 0.268 63.290 63.200 -0.298 0.000 0.892 518 S HN 0.252 nan 8.310 nan 0.000 0.529 519 F N -1.490 118.296 119.950 -0.274 0.000 2.643 519 F HA 0.779 5.305 4.527 -0.001 0.000 0.314 519 F C -1.673 173.947 175.800 -0.300 0.000 1.096 519 F CA -1.804 56.092 58.000 -0.173 0.000 0.953 519 F CB 0.708 39.660 39.000 -0.080 0.000 1.345 519 F HN 0.480 nan 8.300 nan 0.000 0.468 520 Y N 2.388 122.770 120.300 0.136 0.000 2.420 520 Y HA 0.741 5.290 4.550 -0.002 0.000 0.334 520 Y C 0.259 176.192 175.900 0.056 0.000 1.094 520 Y CA -1.307 56.772 58.100 -0.035 0.000 1.126 520 Y CB 1.695 40.092 38.460 -0.105 0.000 1.217 520 Y HN 0.716 nan 8.280 nan 0.000 0.462 521 I N -0.590 120.020 120.570 0.066 0.000 2.892 521 I HA 0.741 4.910 4.170 -0.001 0.000 0.306 521 I C -1.038 175.044 176.117 -0.058 0.000 1.078 521 I CA -1.382 59.953 61.300 0.059 0.000 1.032 521 I CB 2.640 40.631 38.000 -0.015 0.000 1.229 521 I HN 0.503 nan 8.210 nan 0.000 0.435 522 R N 2.136 122.638 120.500 0.003 0.000 2.494 522 R HA 0.489 4.828 4.340 -0.001 0.000 0.305 522 R C -0.613 175.642 176.300 -0.076 0.000 0.959 522 R CA -0.381 55.657 56.100 -0.105 0.000 0.864 522 R CB 1.888 32.130 30.300 -0.096 0.000 1.159 522 R HN 0.952 nan 8.270 nan 0.000 0.446 523 T N 0.262 114.663 114.554 -0.254 0.000 2.910 523 T HA 0.233 4.582 4.350 -0.001 0.000 0.293 523 T C 0.358 174.804 174.700 -0.423 0.000 1.015 523 T CA -0.322 61.610 62.100 -0.280 0.000 1.094 523 T CB 0.916 69.368 68.868 -0.694 0.000 0.968 523 T HN 0.680 nan 8.240 nan 0.000 0.521 524 H N 1.884 120.962 119.070 0.013 0.000 2.665 524 H HA 0.285 4.840 4.556 -0.001 0.000 0.248 524 H C -0.711 174.725 175.328 0.181 0.000 1.175 524 H CA -0.408 55.661 56.048 0.035 0.000 0.952 524 H CB 0.100 29.903 29.762 0.069 0.000 1.883 524 H HN 0.744 nan 8.280 nan 0.000 0.623 525 F N -1.121 118.897 119.950 0.115 0.000 2.626 525 F HA 0.544 5.070 4.527 -0.001 0.000 0.311 525 F C -0.643 175.298 175.800 0.235 0.000 1.088 525 F CA -1.357 56.718 58.000 0.125 0.000 0.949 525 F CB 1.630 40.697 39.000 0.112 0.000 1.322 525 F HN -0.248 nan 8.300 nan 0.000 0.461 526 E N 1.441 121.771 120.200 0.216 0.000 2.301 526 E HA 0.333 4.683 4.350 -0.001 0.000 0.275 526 E C -2.061 174.636 176.600 0.161 0.000 1.030 526 E CA -0.687 55.781 56.400 0.114 0.000 0.852 526 E CB 1.437 31.173 29.700 0.060 0.000 1.060 526 E HN 0.696 nan 8.360 nan 0.000 0.401 527 Y N 2.267 122.367 120.300 -0.334 0.000 2.479 527 Y HA 0.284 4.833 4.550 -0.001 0.000 0.338 527 Y C -1.429 174.202 175.900 -0.448 0.000 1.055 527 Y CA -0.844 56.987 58.100 -0.449 0.000 1.023 527 Y CB 1.598 39.507 38.460 -0.917 0.000 1.287 527 Y HN 0.408 nan 8.280 nan 0.000 0.447 528 E N 5.393 124.968 120.200 -1.042 0.000 2.171 528 E HA 0.228 4.578 4.350 -0.001 0.000 0.271 528 E C -1.079 174.730 176.600 -1.318 0.000 0.916 528 E CA -0.921 54.936 56.400 -0.906 0.000 0.774 528 E CB 1.411 30.850 29.700 -0.436 0.000 1.128 528 E HN 0.764 nan 8.360 nan 0.000 0.403 529 K N 2.779 122.652 120.400 -0.879 0.000 2.448 529 K HA 0.006 4.326 4.320 -0.001 0.000 0.278 529 K C 0.603 177.041 176.600 -0.269 0.000 1.009 529 K CA 0.141 56.144 56.287 -0.473 0.000 0.995 529 K CB 0.609 32.999 32.500 -0.182 0.000 0.917 529 K HN 0.360 nan 8.250 nan 0.000 0.481 530 E N 1.670 121.808 120.200 -0.103 0.000 2.538 530 E HA 0.003 4.352 4.350 -0.001 0.000 0.207 530 E C -0.481 176.097 176.600 -0.036 0.000 1.002 530 E CA -0.325 56.039 56.400 -0.061 0.000 0.952 530 E CB 0.595 30.282 29.700 -0.021 0.000 1.031 530 E HN 0.471 nan 8.360 nan 0.000 0.476 531 S N 1.675 117.361 115.700 -0.024 0.000 2.513 531 S HA 0.431 4.900 4.470 -0.001 0.000 0.299 531 S C -2.060 172.462 174.600 -0.129 0.000 1.087 531 S CA -1.558 56.611 58.200 -0.053 0.000 1.012 531 S CB 1.969 65.192 63.200 0.038 0.000 1.044 531 S HN -0.176 nan 8.310 nan 0.000 0.485 532 P HA -0.008 nan 4.420 nan 0.000 0.230 532 P C 0.106 177.196 177.300 -0.350 0.000 1.158 532 P CA 0.866 63.745 63.100 -0.369 0.000 0.769 532 P CB -0.190 31.199 31.700 -0.518 0.000 0.807 533 Y N -0.316 120.005 120.300 0.035 0.000 2.457 533 Y HA 0.391 4.940 4.550 -0.001 0.000 0.263 533 Y C 1.895 177.834 175.900 0.065 0.000 1.164 533 Y CA -0.628 57.499 58.100 0.046 0.000 1.274 533 Y CB -0.624 37.862 38.460 0.044 0.000 1.097 533 Y HN -0.113 nan 8.280 nan 0.000 0.523 534 G N 0.361 109.248 108.800 0.145 0.000 2.557 534 G HA2 0.591 4.550 3.960 -0.001 0.000 0.292 534 G HA3 0.591 4.550 3.960 -0.001 0.000 0.292 534 G C -1.043 173.944 174.900 0.144 0.000 1.237 534 G CA -0.626 44.568 45.100 0.157 0.000 0.978 534 G HN 0.115 nan 8.290 nan 0.000 0.498 535 L N 0.583 121.923 121.223 0.195 0.000 2.376 535 L HA 0.342 4.681 4.340 -0.001 0.000 0.275 535 L C 0.104 177.088 176.870 0.189 0.000 0.987 535 L CA -0.716 54.252 54.840 0.214 0.000 0.828 535 L CB 2.074 44.339 42.059 0.343 0.000 1.249 535 L HN 0.400 nan 8.230 nan 0.000 0.409 536 S N 2.537 118.253 115.700 0.026 0.000 2.593 536 S HA 0.659 5.128 4.470 -0.001 0.000 0.269 536 S C -0.512 174.131 174.600 0.073 0.000 1.334 536 S CA -0.251 57.851 58.200 -0.164 0.000 1.015 536 S CB 0.561 63.646 63.200 -0.191 0.000 0.912 536 S HN 0.421 nan 8.310 nan 0.000 0.541 537 F N -1.247 118.783 119.950 0.133 0.000 2.631 537 F HA 0.609 5.135 4.527 -0.002 0.000 0.308 537 F C -0.587 175.232 175.800 0.032 0.000 1.097 537 F CA -1.424 56.655 58.000 0.132 0.000 0.952 537 F CB 0.582 39.741 39.000 0.265 0.000 1.307 537 F HN 0.254 nan 8.300 nan 0.000 0.450 538 N N 1.047 119.921 118.700 0.290 0.000 2.413 538 N HA 0.277 5.016 4.740 -0.001 0.000 0.266 538 N C -0.647 174.915 175.510 0.086 0.000 1.238 538 N CA -0.655 52.488 53.050 0.155 0.000 0.972 538 N CB 0.709 39.294 38.487 0.164 0.000 1.210 538 N HN 0.588 nan 8.380 nan 0.000 0.547 539 K N -0.142 120.187 120.400 -0.118 0.000 2.319 539 K HA 0.203 4.522 4.320 -0.001 0.000 0.265 539 K C 0.864 177.334 176.600 -0.217 0.000 1.000 539 K CA 0.472 56.603 56.287 -0.260 0.000 0.943 539 K CB 0.269 32.449 32.500 -0.533 0.000 0.950 539 K HN 0.782 nan 8.250 nan 0.000 0.485 540 G N 1.287 109.892 108.800 -0.325 0.000 2.205 540 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.261 540 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.261 540 G C -0.166 174.601 174.900 -0.220 0.000 0.980 540 G CA 0.056 44.992 45.100 -0.272 0.000 0.632 540 G HN 0.656 nan 8.290 nan 0.000 0.533 541 E N 0.156 120.237 120.200 -0.199 0.000 2.373 541 E HA 0.438 4.787 4.350 -0.001 0.000 0.267 541 E C 0.249 176.655 176.600 -0.323 0.000 1.032 541 E CA -0.324 55.939 56.400 -0.228 0.000 0.889 541 E CB 1.813 31.425 29.700 -0.146 0.000 0.984 541 E HN 0.152 nan 8.360 nan 0.000 0.425 542 V N 3.500 123.124 119.914 -0.484 0.000 2.617 542 V HA 0.401 4.521 4.120 -0.001 0.000 0.298 542 V C -0.537 175.140 176.094 -0.695 0.000 1.048 542 V CA -0.408 61.548 62.300 -0.573 0.000 0.964 542 V CB 0.537 31.793 31.823 -0.946 0.000 1.004 542 V HN 0.490 nan 8.190 nan 0.000 0.466 543 F N 2.102 121.838 119.950 -0.357 0.000 2.574 543 F HA 0.504 5.030 4.527 -0.001 0.000 0.313 543 F C 0.180 175.805 175.800 -0.292 0.000 1.130 543 F CA -0.685 57.147 58.000 -0.279 0.000 0.936 543 F CB 1.870 40.676 39.000 -0.324 0.000 1.219 543 F HN 0.273 nan 8.300 nan 0.000 0.445 544 R N 2.936 123.352 120.500 -0.140 0.000 2.242 544 R HA 0.451 4.790 4.340 -0.001 0.000 0.334 544 R C -1.219 174.818 176.300 -0.438 0.000 1.071 544 R CA -0.272 55.511 56.100 -0.528 0.000 0.922 544 R CB 0.618 30.634 30.300 -0.473 0.000 1.023 544 R HN 0.516 nan 8.270 nan 0.000 0.458 545 V N 6.471 125.971 119.914 -0.691 0.000 2.387 545 V HA 0.002 4.121 4.120 -0.001 0.000 0.260 545 V C 1.123 176.830 176.094 -0.644 0.000 1.054 545 V CA 0.029 61.895 62.300 -0.723 0.000 0.967 545 V CB 1.244 32.331 31.823 -1.227 0.000 1.036 545 V HN 0.695 nan 8.190 nan 0.000 0.481 546 V N 3.109 122.806 119.914 -0.362 0.000 3.174 546 V HA 0.167 4.286 4.120 -0.001 0.000 0.254 546 V C 0.569 176.548 176.094 -0.192 0.000 1.120 546 V CA 1.179 63.330 62.300 -0.249 0.000 1.114 546 V CB 0.163 31.898 31.823 -0.147 0.000 0.756 546 V HN 0.999 nan 8.190 nan 0.000 0.467 547 D N -1.231 119.055 120.400 -0.190 0.000 2.804 547 D HA 0.057 4.696 4.640 -0.001 0.000 0.209 547 D C 0.675 176.901 176.300 -0.122 0.000 1.314 547 D CA 0.490 54.417 54.000 -0.121 0.000 0.894 547 D CB 2.073 42.846 40.800 -0.046 0.000 1.615 547 D HN 0.200 nan 8.370 nan 0.000 0.571 548 T N 0.824 115.279 114.554 -0.165 0.000 3.163 548 T HA 0.107 4.456 4.350 -0.001 0.000 0.260 548 T C 1.429 176.214 174.700 0.142 0.000 1.156 548 T CA -0.053 61.940 62.100 -0.178 0.000 1.072 548 T CB -0.440 68.288 68.868 -0.234 0.000 0.937 548 T HN 0.542 nan 8.240 nan 0.000 0.528 549 L N 1.263 122.558 121.223 0.120 0.000 3.709 549 L HA -0.234 4.105 4.340 -0.001 0.000 0.626 549 L C 0.205 177.229 176.870 0.256 0.000 1.119 549 L CA 0.343 55.286 54.840 0.171 0.000 0.996 549 L CB -2.019 40.145 42.059 0.175 0.000 1.327 549 L HN 0.603 nan 8.230 nan 0.000 0.808 550 Y N 1.917 122.253 120.300 0.061 0.000 3.234 550 Y HA -0.371 4.178 4.550 -0.002 0.000 0.207 550 Y C 1.087 177.038 175.900 0.085 0.000 1.316 550 Y CA 0.663 58.799 58.100 0.059 0.000 1.309 550 Y CB -0.656 37.835 38.460 0.052 0.000 1.408 550 Y HN 0.893 nan 8.280 nan 0.000 0.544 551 N N -0.393 118.363 118.700 0.093 0.000 2.747 551 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 551 N C 0.914 176.504 175.510 0.132 0.000 1.107 551 N CA 2.029 55.106 53.050 0.045 0.000 0.707 551 N CB -1.482 36.962 38.487 -0.072 0.000 1.054 551 N HN 1.457 nan 8.380 nan 0.000 0.555 552 G N -0.563 108.400 108.800 0.272 0.000 2.184 552 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.264 552 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.264 552 G C 0.929 175.902 174.900 0.121 0.000 0.975 552 G CA 0.985 46.275 45.100 0.317 0.000 0.642 552 G HN 0.547 nan 8.290 nan 0.000 0.536 553 K N -0.681 119.741 120.400 0.036 0.000 2.442 553 K HA 0.131 4.450 4.320 -0.001 0.000 0.198 553 K C 1.638 178.276 176.600 0.064 0.000 1.042 553 K CA 0.894 57.168 56.287 -0.022 0.000 0.958 553 K CB -0.056 32.312 32.500 -0.220 0.000 0.766 553 K HN 0.413 nan 8.250 nan 0.000 0.474 554 L N -0.678 120.613 121.223 0.113 0.000 2.653 554 L HA 0.205 4.544 4.340 -0.001 0.000 0.231 554 L C 1.193 178.102 176.870 0.064 0.000 1.153 554 L CA 0.440 55.342 54.840 0.103 0.000 0.933 554 L CB 0.493 42.631 42.059 0.132 0.000 1.175 554 L HN 0.307 nan 8.230 nan 0.000 0.473 555 G N -1.643 107.179 108.800 0.037 0.000 2.199 555 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.254 555 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.254 555 G C 0.546 175.408 174.900 -0.064 0.000 0.982 555 G CA 0.328 45.414 45.100 -0.023 0.000 0.632 555 G HN 0.341 nan 8.290 nan 0.000 0.529 556 S N -0.794 114.915 115.700 0.015 0.000 2.638 556 S HA 0.824 5.293 4.470 -0.001 0.000 0.302 556 S C -1.043 173.680 174.600 0.205 0.000 1.096 556 S CA -0.630 57.587 58.200 0.029 0.000 0.953 556 S CB 1.480 64.732 63.200 0.087 0.000 1.107 556 S HN 0.362 nan 8.310 nan 0.000 0.503 557 W N 1.265 122.583 121.300 0.030 0.000 2.781 557 W HA 0.534 5.193 4.660 -0.002 0.000 0.345 557 W C -0.789 175.711 176.519 -0.030 0.000 1.085 557 W CA -1.195 56.147 57.345 -0.005 0.000 1.198 557 W CB 0.634 30.070 29.460 -0.040 0.000 1.423 557 W HN 0.353 nan 8.180 nan 0.000 0.532 558 L N 2.928 124.257 121.223 0.177 0.000 2.265 558 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 558 L C 0.007 176.884 176.870 0.011 0.000 1.058 558 L CA -0.114 54.771 54.840 0.075 0.000 0.809 558 L CB 0.273 42.350 42.059 0.030 0.000 1.179 558 L HN 0.505 nan 8.230 nan 0.000 0.429 559 A N 6.094 128.937 122.820 0.039 0.000 2.423 559 A HA 0.791 5.110 4.320 -0.001 0.000 0.304 559 A C -0.995 176.677 177.584 0.147 0.000 1.104 559 A CA -0.597 51.466 52.037 0.043 0.000 0.757 559 A CB 1.582 20.573 19.000 -0.015 0.000 1.313 559 A HN 0.651 nan 8.150 nan 0.000 0.423 560 I N 1.234 121.894 120.570 0.151 0.000 2.406 560 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 560 I C 0.473 176.629 176.117 0.065 0.000 0.999 560 I CA -0.538 60.833 61.300 0.117 0.000 1.124 560 I CB 1.723 39.736 38.000 0.023 0.000 1.289 560 I HN 0.745 nan 8.210 nan 0.000 0.441 561 R N 6.063 126.538 120.500 -0.042 0.000 2.442 561 R HA 0.290 4.630 4.340 -0.001 0.000 0.291 561 R C -0.732 175.390 176.300 -0.298 0.000 1.069 561 R CA -0.384 55.422 56.100 -0.489 0.000 1.022 561 R CB 0.536 30.650 30.300 -0.311 0.000 0.976 561 R HN 0.430 nan 8.270 nan 0.000 0.443 562 I N 4.035 124.379 120.570 -0.378 0.000 2.342 562 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 562 I C 1.142 177.190 176.117 -0.114 0.000 1.010 562 I CA -0.106 61.109 61.300 -0.141 0.000 1.308 562 I CB 0.792 38.746 38.000 -0.075 0.000 1.400 562 I HN 0.748 nan 8.210 nan 0.000 0.488 563 G N 5.533 114.314 108.800 -0.032 0.000 2.537 563 G HA2 0.361 4.321 3.960 -0.001 0.000 0.297 563 G HA3 0.361 4.321 3.960 -0.001 0.000 0.297 563 G C -0.151 174.729 174.900 -0.034 0.000 1.310 563 G CA -0.701 44.376 45.100 -0.037 0.000 1.027 563 G HN 0.688 nan 8.290 nan 0.000 0.505 564 K N -1.065 119.304 120.400 -0.051 0.000 2.355 564 K HA 0.060 4.379 4.320 -0.001 0.000 0.270 564 K C 0.400 176.906 176.600 -0.157 0.000 1.003 564 K CA 0.521 56.748 56.287 -0.100 0.000 0.957 564 K CB 0.145 32.613 32.500 -0.054 0.000 0.939 564 K HN 0.610 nan 8.250 nan 0.000 0.482 565 N N 1.697 120.206 118.700 -0.318 0.000 2.708 565 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 565 N C -0.898 174.481 175.510 -0.218 0.000 1.097 565 N CA 0.963 53.810 53.050 -0.337 0.000 0.710 565 N CB -1.154 37.257 38.487 -0.126 0.000 1.032 565 N HN 0.901 nan 8.380 nan 0.000 0.551 566 H N -3.834 115.284 119.070 0.080 0.000 2.822 566 H HA -0.242 4.313 4.556 -0.001 0.000 0.295 566 H C 0.433 175.822 175.328 0.103 0.000 1.151 566 H CA 1.707 57.839 56.048 0.141 0.000 1.151 566 H CB -1.912 27.917 29.762 0.112 0.000 1.343 566 H HN 0.733 nan 8.280 nan 0.000 0.382 567 K N 1.037 121.503 120.400 0.109 0.000 2.118 567 K HA 0.417 4.736 4.320 -0.001 0.000 0.267 567 K C -0.087 176.552 176.600 0.065 0.000 0.991 567 K CA -0.542 55.794 56.287 0.081 0.000 0.916 567 K CB 1.359 33.883 32.500 0.040 0.000 1.041 567 K HN 0.151 nan 8.250 nan 0.000 0.455 568 E N 2.569 122.807 120.200 0.063 0.000 2.070 568 E HA 0.030 4.379 4.350 -0.001 0.000 0.282 568 E C 0.064 176.677 176.600 0.022 0.000 1.104 568 E CA -0.429 55.998 56.400 0.044 0.000 0.876 568 E CB 1.071 30.803 29.700 0.053 0.000 1.055 568 E HN 0.477 nan 8.360 nan 0.000 0.401 569 V N 3.033 122.948 119.914 0.002 0.000 2.403 569 V HA -0.016 4.103 4.120 -0.001 0.000 0.239 569 V C 0.699 176.805 176.094 0.020 0.000 1.041 569 V CA 0.932 63.235 62.300 0.005 0.000 1.051 569 V CB 0.197 32.012 31.823 -0.012 0.000 0.704 569 V HN 0.568 nan 8.190 nan 0.000 0.472 570 E N -0.200 120.016 120.200 0.027 0.000 2.266 570 E HA 0.474 4.824 4.350 -0.001 0.000 0.268 570 E C -0.824 175.829 176.600 0.089 0.000 0.879 570 E CA -0.730 55.707 56.400 0.060 0.000 0.762 570 E CB 2.114 31.860 29.700 0.076 0.000 1.199 570 E HN 0.145 nan 8.360 nan 0.000 0.422 571 R N 2.200 122.756 120.500 0.094 0.000 2.562 571 R HA 0.731 5.070 4.340 -0.001 0.000 0.298 571 R C -0.871 175.504 176.300 0.125 0.000 0.961 571 R CA -0.348 55.813 56.100 0.103 0.000 0.881 571 R CB 1.651 31.989 30.300 0.065 0.000 1.159 571 R HN 0.667 nan 8.270 nan 0.000 0.450 572 G N 2.967 111.853 108.800 0.144 0.000 2.441 572 G HA2 0.266 4.225 3.960 -0.001 0.000 0.294 572 G HA3 0.266 4.225 3.960 -0.001 0.000 0.294 572 G C -1.140 173.847 174.900 0.145 0.000 1.393 572 G CA -0.922 44.271 45.100 0.156 0.000 0.796 572 G HN 0.656 nan 8.290 nan 0.000 0.494 573 I N -0.763 119.901 120.570 0.156 0.000 2.472 573 I HA 0.795 4.964 4.170 -0.001 0.000 0.290 573 I C 0.152 176.351 176.117 0.136 0.000 1.016 573 I CA -0.865 60.520 61.300 0.141 0.000 1.348 573 I CB 1.112 39.199 38.000 0.146 0.000 1.417 573 I HN 0.644 nan 8.210 nan 0.000 0.521 574 I N 2.253 122.874 120.570 0.085 0.000 3.170 574 I HA 0.785 4.954 4.170 -0.001 0.000 0.312 574 I C -2.682 173.402 176.117 -0.055 0.000 1.085 574 I CA -2.888 58.435 61.300 0.039 0.000 0.999 574 I CB 1.383 39.357 38.000 -0.043 0.000 1.233 574 I HN 0.297 nan 8.210 nan 0.000 0.467 575 P HA 0.150 nan 4.420 nan 0.000 0.272 575 P C -1.198 175.861 177.300 -0.402 0.000 1.223 575 P CA -0.186 62.756 63.100 -0.264 0.000 0.784 575 P CB 0.314 31.803 31.700 -0.352 0.000 0.923 576 N N 0.696 119.031 118.700 -0.609 0.000 2.322 576 N HA 0.071 4.810 4.740 -0.001 0.000 0.270 576 N C 1.178 176.161 175.510 -0.878 0.000 1.286 576 N CA -0.515 51.791 53.050 -1.241 0.000 0.948 576 N CB 0.516 38.554 38.487 -0.748 0.000 1.164 576 N HN 0.190 nan 8.380 nan 0.000 0.551 577 K N 0.005 119.920 120.400 -0.808 0.000 2.032 577 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 577 K C 1.453 177.890 176.600 -0.272 0.000 1.048 577 K CA 1.688 57.789 56.287 -0.311 0.000 0.927 577 K CB -0.278 32.303 32.500 0.133 0.000 0.712 577 K HN 0.572 nan 8.250 nan 0.000 0.441 578 N N -0.098 118.483 118.700 -0.198 0.000 2.058 578 N HA -0.154 4.586 4.740 -0.001 0.000 0.191 578 N C 1.884 177.257 175.510 -0.230 0.000 1.037 578 N CA 1.077 54.028 53.050 -0.165 0.000 0.848 578 N CB -0.037 38.388 38.487 -0.103 0.000 1.021 578 N HN 0.176 nan 8.380 nan 0.000 0.422 579 R N 0.838 121.181 120.500 -0.261 0.000 2.096 579 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 579 R C 2.320 178.379 176.300 -0.400 0.000 1.127 579 R CA 0.945 56.881 56.100 -0.274 0.000 0.968 579 R CB -0.316 29.846 30.300 -0.231 0.000 0.861 579 R HN 0.231 nan 8.270 nan 0.000 0.440 580 A N 1.637 124.137 122.820 -0.533 0.000 1.851 580 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 580 A C 1.968 179.057 177.584 -0.824 0.000 1.195 580 A CA 1.564 53.109 52.037 -0.820 0.000 0.622 580 A CB -0.521 17.764 19.000 -1.191 0.000 0.831 580 A HN 0.302 nan 8.150 nan 0.000 0.444 581 E N -0.816 119.069 120.200 -0.525 0.000 2.130 581 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 581 E C 2.304 178.714 176.600 -0.317 0.000 0.998 581 E CA 1.532 57.721 56.400 -0.351 0.000 0.806 581 E CB -0.129 29.447 29.700 -0.207 0.000 0.738 581 E HN 0.831 nan 8.360 nan 0.000 0.459 582 Q N 0.606 120.223 119.800 -0.304 0.000 2.083 582 Q HA -0.155 4.184 4.340 -0.001 0.000 0.198 582 Q C 2.148 177.994 176.000 -0.256 0.000 0.969 582 Q CA 0.958 56.624 55.803 -0.228 0.000 0.838 582 Q CB -0.062 28.570 28.738 -0.178 0.000 0.900 582 Q HN 0.304 nan 8.270 nan 0.000 0.436 583 L N 0.681 121.681 121.223 -0.371 0.000 2.201 583 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 583 L C 2.381 179.036 176.870 -0.359 0.000 1.105 583 L CA 0.946 55.581 54.840 -0.341 0.000 0.775 583 L CB -0.286 41.538 42.059 -0.392 0.000 0.913 583 L HN 0.313 nan 8.230 nan 0.000 0.440 584 A N -1.573 120.935 122.820 -0.521 0.000 2.169 584 A HA -0.027 4.292 4.320 -0.001 0.000 0.212 584 A C 2.335 179.834 177.584 -0.141 0.000 1.153 584 A CA 0.908 52.744 52.037 -0.334 0.000 0.756 584 A CB -0.214 18.548 19.000 -0.396 0.000 0.813 584 A HN 0.313 nan 8.150 nan 0.000 0.471 585 S N -0.330 115.284 115.700 -0.142 0.000 2.453 585 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 585 S C 1.631 176.210 174.600 -0.034 0.000 1.005 585 S CA 1.374 59.527 58.200 -0.078 0.000 0.949 585 S CB -0.066 63.084 63.200 -0.084 0.000 0.774 585 S HN 0.442 nan 8.310 nan 0.000 0.510 586 V N 1.481 121.377 119.914 -0.030 0.000 2.825 586 V HA 0.036 4.155 4.120 -0.001 0.000 0.246 586 V C 1.011 177.131 176.094 0.044 0.000 1.068 586 V CA 0.309 62.609 62.300 0.000 0.000 1.088 586 V CB -0.554 31.262 31.823 -0.011 0.000 0.733 586 V HN 0.531 nan 8.190 nan 0.000 0.468 587 Q N 1.817 121.658 119.800 0.069 0.000 2.261 587 Q HA 0.294 4.633 4.340 -0.001 0.000 0.252 587 Q C -0.266 175.846 176.000 0.188 0.000 0.915 587 Q CA -0.659 55.231 55.803 0.144 0.000 0.915 587 Q CB 1.011 29.836 28.738 0.146 0.000 1.204 587 Q HN 0.685 nan 8.270 nan 0.000 0.421 627 Q N 2.700 122.335 119.800 -0.275 0.000 2.388 627 Q HA 0.463 4.802 4.340 -0.001 0.000 0.246 627 Q C -0.261 175.699 176.000 -0.066 0.000 1.246 627 Q CA 1.011 56.724 55.803 -0.150 0.000 0.895 627 Q CB 0.723 29.364 28.738 -0.161 0.000 1.510 627 Q HN 0.817 nan 8.270 nan 0.000 0.503 628 T N 3.215 117.749 114.554 -0.033 0.000 3.032 628 T HA 0.305 4.654 4.350 -0.001 0.000 0.312 628 T C 0.050 174.701 174.700 -0.082 0.000 1.078 628 T CA -0.707 61.407 62.100 0.024 0.000 1.028 628 T CB 0.881 69.859 68.868 0.183 0.000 1.091 628 T HN 0.551 nan 8.240 nan 0.000 0.457 629 K N 3.176 123.407 120.400 -0.282 0.000 2.487 629 K HA 0.167 4.486 4.320 -0.001 0.000 0.192 629 K C 0.180 176.551 176.600 -0.382 0.000 1.027 629 K CA 0.047 56.069 56.287 -0.442 0.000 1.054 629 K CB -0.089 31.941 32.500 -0.784 0.000 0.824 629 K HN 0.579 nan 8.250 nan 0.000 0.510 630 F N 1.871 121.677 119.950 -0.239 0.000 2.496 630 F HA 0.076 4.602 4.527 -0.001 0.000 0.344 630 F C -1.396 174.335 175.800 -0.114 0.000 1.155 630 F CA -1.756 56.114 58.000 -0.218 0.000 1.302 630 F CB -0.040 38.529 39.000 -0.717 0.000 1.159 630 F HN -0.017 nan 8.300 nan 0.000 0.595 631 P HA 0.113 nan 4.420 nan 0.000 0.272 631 P C -0.186 177.254 177.300 0.233 0.000 1.240 631 P CA -0.103 63.105 63.100 0.181 0.000 0.791 631 P CB 0.695 32.528 31.700 0.222 0.000 0.978 632 A N 0.796 123.723 122.820 0.179 0.000 1.858 632 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 632 A C 0.349 178.202 177.584 0.448 0.000 1.190 632 A CA 1.630 53.812 52.037 0.243 0.000 0.617 632 A CB -1.182 17.744 19.000 -0.124 0.000 0.827 632 A HN 0.532 nan 8.150 nan 0.000 0.443 633 Y N 0.037 120.513 120.300 0.293 0.000 2.331 633 Y HA 0.486 5.035 4.550 -0.002 0.000 0.338 633 Y C 0.165 176.234 175.900 0.283 0.000 0.976 633 Y CA -1.893 56.368 58.100 0.268 0.000 1.137 633 Y CB 0.755 39.367 38.460 0.253 0.000 1.172 633 Y HN 0.425 nan 8.280 nan 0.000 0.478 634 E N 4.440 124.921 120.200 0.470 0.000 2.174 634 E HA 0.314 4.663 4.350 -0.001 0.000 0.282 634 E C -0.596 176.194 176.600 0.317 0.000 0.992 634 E CA -0.787 55.846 56.400 0.389 0.000 0.803 634 E CB 0.740 30.713 29.700 0.454 0.000 1.090 634 E HN 0.613 nan 8.360 nan 0.000 0.396 635 R N 2.217 122.887 120.500 0.283 0.000 2.522 635 R HA 0.223 4.562 4.340 -0.001 0.000 0.284 635 R C -0.567 175.886 176.300 0.255 0.000 1.032 635 R CA -0.004 56.246 56.100 0.251 0.000 1.049 635 R CB 1.079 31.482 30.300 0.172 0.000 0.956 635 R HN 0.289 nan 8.270 nan 0.000 0.422 636 V N 3.714 123.792 119.914 0.274 0.000 3.049 636 V HA 0.500 4.619 4.120 -0.001 0.000 0.309 636 V C -1.109 175.200 176.094 0.358 0.000 1.148 636 V CA -0.724 61.749 62.300 0.288 0.000 0.990 636 V CB 2.750 34.709 31.823 0.226 0.000 1.039 636 V HN 0.441 nan 8.190 nan 0.000 0.430 637 V N 5.002 125.125 119.914 0.347 0.000 2.971 637 V HA 0.524 4.643 4.120 -0.001 0.000 0.309 637 V C -0.586 175.482 176.094 -0.042 0.000 1.130 637 V CA -0.609 61.818 62.300 0.210 0.000 0.964 637 V CB 2.301 34.188 31.823 0.106 0.000 1.029 637 V HN 0.752 nan 8.190 nan 0.000 0.427 638 L N 4.956 125.894 121.223 -0.474 0.000 2.371 638 L HA 0.601 4.941 4.340 -0.001 0.000 0.272 638 L C 0.143 176.736 176.870 -0.461 0.000 1.124 638 L CA -0.068 54.257 54.840 -0.859 0.000 0.816 638 L CB 0.843 42.155 42.059 -1.245 0.000 1.129 638 L HN 0.554 nan 8.230 nan 0.000 0.448 639 R N 2.625 122.870 120.500 -0.424 0.000 2.604 639 R HA 0.258 4.597 4.340 -0.001 0.000 0.270 639 R C -1.224 174.928 176.300 -0.246 0.000 1.052 639 R CA -0.741 55.205 56.100 -0.257 0.000 0.902 639 R CB 2.174 32.381 30.300 -0.155 0.000 1.233 639 R HN 0.629 nan 8.270 nan 0.000 0.455 640 E N 1.412 121.501 120.200 -0.185 0.000 2.373 640 E HA 0.160 4.510 4.350 -0.001 0.000 0.267 640 E C -0.326 176.187 176.600 -0.145 0.000 1.032 640 E CA -0.133 56.171 56.400 -0.159 0.000 0.889 640 E CB 0.926 30.552 29.700 -0.122 0.000 0.984 640 E HN 0.523 nan 8.360 nan 0.000 0.425 641 A N 2.276 124.993 122.820 -0.172 0.000 2.522 641 A HA 0.226 4.545 4.320 -0.001 0.000 0.256 641 A C 1.095 178.561 177.584 -0.197 0.000 1.086 641 A CA 0.343 52.233 52.037 -0.245 0.000 0.763 641 A CB 0.055 18.861 19.000 -0.323 0.000 1.024 641 A HN 0.743 nan 8.150 nan 0.000 0.502 642 G N 1.681 110.415 108.800 -0.110 0.000 3.314 642 G HA2 0.454 4.413 3.960 -0.001 0.000 0.238 642 G HA3 0.454 4.413 3.960 -0.001 0.000 0.238 642 G C -0.031 174.974 174.900 0.176 0.000 1.184 642 G CA 0.464 45.593 45.100 0.048 0.000 0.806 642 G HN 1.137 nan 8.290 nan 0.000 0.536 643 F N -3.425 116.476 119.950 -0.083 0.000 2.842 643 F HA 0.541 5.067 4.527 -0.001 0.000 0.319 643 F C -1.729 174.011 175.800 -0.100 0.000 1.159 643 F CA -1.835 56.103 58.000 -0.103 0.000 0.902 643 F CB 0.697 39.615 39.000 -0.136 0.000 1.311 643 F HN -0.222 nan 8.300 nan 0.000 0.453 644 L N 3.156 124.369 121.223 -0.017 0.000 2.385 644 L HA 0.427 4.766 4.340 -0.001 0.000 0.281 644 L C 0.212 177.052 176.870 -0.050 0.000 1.106 644 L CA 0.241 54.938 54.840 -0.239 0.000 0.856 644 L CB 0.375 42.168 42.059 -0.444 0.000 1.186 644 L HN 0.540 nan 8.230 nan 0.000 0.453 645 R N 6.034 126.481 120.500 -0.089 0.000 2.438 645 R HA 0.258 4.597 4.340 -0.001 0.000 0.287 645 R C -2.081 174.442 176.300 0.372 0.000 1.077 645 R CA -1.532 54.659 56.100 0.151 0.000 1.034 645 R CB 0.058 30.385 30.300 0.046 0.000 0.993 645 R HN 0.420 nan 8.270 nan 0.000 0.459 646 P HA -0.039 nan 4.420 nan 0.000 0.268 646 P C -0.678 176.798 177.300 0.294 0.000 1.208 646 P CA 0.062 63.370 63.100 0.347 0.000 0.777 646 P CB 0.649 32.552 31.700 0.340 0.000 0.875 647 V N 2.706 122.761 119.914 0.234 0.000 2.444 647 V HA 0.320 4.439 4.120 -0.001 0.000 0.294 647 V C 0.276 176.404 176.094 0.057 0.000 1.022 647 V CA -0.240 62.147 62.300 0.145 0.000 0.850 647 V CB 1.791 33.684 31.823 0.118 0.000 0.992 647 V HN 0.500 nan 8.190 nan 0.000 0.426 648 T N 6.467 121.024 114.554 0.006 0.000 2.779 648 T HA 0.691 5.040 4.350 -0.001 0.000 0.280 648 T C -0.353 174.184 174.700 -0.272 0.000 0.987 648 T CA -0.116 61.891 62.100 -0.155 0.000 0.966 648 T CB 0.850 69.637 68.868 -0.135 0.000 0.933 648 T HN 0.409 nan 8.240 nan 0.000 0.442 649 I N 3.735 124.076 120.570 -0.383 0.000 2.406 649 I HA 0.525 4.695 4.170 -0.001 0.000 0.290 649 I C -0.950 174.906 176.117 -0.436 0.000 0.999 649 I CA -0.766 60.352 61.300 -0.302 0.000 1.124 649 I CB 1.289 39.199 38.000 -0.150 0.000 1.289 649 I HN 0.461 nan 8.210 nan 0.000 0.441 650 F N 3.130 123.106 119.950 0.044 0.000 2.556 650 F HA 0.899 5.425 4.527 -0.002 0.000 0.327 650 F C 0.753 176.573 175.800 0.034 0.000 1.059 650 F CA -0.638 57.427 58.000 0.107 0.000 0.953 650 F CB 2.072 41.217 39.000 0.241 0.000 1.227 650 F HN 0.624 nan 8.300 nan 0.000 0.478 651 G N 1.519 110.488 108.800 0.281 0.000 2.423 651 G HA2 0.009 3.968 3.960 -0.001 0.000 0.684 651 G HA3 0.009 3.968 3.960 -0.001 0.000 0.684 651 G C -2.682 172.206 174.900 -0.020 0.000 1.309 651 G CA -0.898 44.227 45.100 0.041 0.000 0.950 651 G HN 0.410 nan 8.290 nan 0.000 0.587 652 P HA 0.078 nan 4.420 nan 0.000 0.234 652 P C 1.239 178.478 177.300 -0.101 0.000 1.167 652 P CA 1.616 64.696 63.100 -0.034 0.000 0.763 652 P CB -0.173 31.530 31.700 0.004 0.000 0.835 653 I N -6.742 113.710 120.570 -0.196 0.000 3.813 653 I HA 0.515 4.684 4.170 -0.001 0.000 0.323 653 I C 1.463 177.439 176.117 -0.235 0.000 1.536 653 I CA -0.498 60.646 61.300 -0.260 0.000 1.083 653 I CB -0.008 37.709 38.000 -0.472 0.000 1.265 653 I HN -0.329 nan 8.210 nan 0.000 0.507 654 A N 2.098 124.830 122.820 -0.146 0.000 1.972 654 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 654 A C 1.981 179.529 177.584 -0.059 0.000 1.169 654 A CA 2.244 54.221 52.037 -0.100 0.000 0.635 654 A CB -0.567 18.392 19.000 -0.068 0.000 0.810 654 A HN 0.721 nan 8.150 nan 0.000 0.446 655 D N 0.126 120.500 120.400 -0.043 0.000 2.097 655 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 655 D C 1.777 178.072 176.300 -0.008 0.000 0.984 655 D CA 1.538 55.527 54.000 -0.018 0.000 0.826 655 D CB -1.219 39.576 40.800 -0.008 0.000 0.973 655 D HN 0.202 nan 8.370 nan 0.000 0.460 656 V N 1.654 121.557 119.914 -0.019 0.000 2.282 656 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 656 V C 2.894 179.046 176.094 0.096 0.000 1.057 656 V CA 2.249 64.561 62.300 0.021 0.000 1.032 656 V CB -1.169 30.653 31.823 -0.001 0.000 0.645 656 V HN 0.420 nan 8.190 nan 0.000 0.447 657 A N -0.372 122.512 122.820 0.105 0.000 1.873 657 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 657 A C 2.378 180.029 177.584 0.111 0.000 1.193 657 A CA 2.378 54.557 52.037 0.237 0.000 0.629 657 A CB -0.625 18.469 19.000 0.157 0.000 0.826 657 A HN 0.507 nan 8.150 nan 0.000 0.447 658 R N -0.623 119.895 120.500 0.031 0.000 2.083 658 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 658 R C 2.278 178.589 176.300 0.018 0.000 1.137 658 R CA 1.814 57.915 56.100 0.001 0.000 0.951 658 R CB -0.337 29.960 30.300 -0.004 0.000 0.851 658 R HN 0.732 nan 8.270 nan 0.000 0.434 659 E N 0.156 120.372 120.200 0.027 0.000 2.047 659 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 659 E C 1.999 178.612 176.600 0.021 0.000 0.987 659 E CA 1.062 57.477 56.400 0.025 0.000 0.799 659 E CB -0.009 29.701 29.700 0.017 0.000 0.752 659 E HN 0.195 nan 8.360 nan 0.000 0.449 660 K N 0.901 121.309 120.400 0.013 0.000 2.026 660 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 660 K C 2.153 178.780 176.600 0.045 0.000 1.048 660 K CA 0.919 57.180 56.287 -0.044 0.000 0.929 660 K CB -0.036 32.352 32.500 -0.188 0.000 0.713 660 K HN 0.034 nan 8.250 nan 0.000 0.439 661 L N 0.004 121.279 121.223 0.086 0.000 2.046 661 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 661 L C 2.492 179.433 176.870 0.118 0.000 1.077 661 L CA 1.308 56.168 54.840 0.032 0.000 0.747 661 L CB -0.431 41.413 42.059 -0.359 0.000 0.896 661 L HN 0.268 nan 8.230 nan 0.000 0.432 662 A N -0.531 122.348 122.820 0.099 0.000 2.014 662 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 662 A C 2.417 180.068 177.584 0.111 0.000 1.163 662 A CA 1.219 53.340 52.037 0.140 0.000 0.652 662 A CB -0.411 18.651 19.000 0.102 0.000 0.808 662 A HN 0.299 nan 8.150 nan 0.000 0.449 663 R N -0.413 120.134 120.500 0.079 0.000 2.062 663 R HA -0.045 4.294 4.340 -0.001 0.000 0.226 663 R C 1.833 178.174 176.300 0.069 0.000 1.125 663 R CA 1.539 57.673 56.100 0.057 0.000 0.966 663 R CB -0.106 30.210 30.300 0.026 0.000 0.861 663 R HN 0.630 nan 8.270 nan 0.000 0.433 664 E N -0.429 119.825 120.200 0.089 0.000 2.276 664 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 664 E C -0.172 176.506 176.600 0.130 0.000 0.983 664 E CA 0.450 56.909 56.400 0.098 0.000 0.861 664 E CB 0.537 30.303 29.700 0.110 0.000 0.817 664 E HN 0.224 nan 8.360 nan 0.000 0.485 665 E N 1.059 121.370 120.200 0.186 0.000 3.588 665 E HA 0.101 4.450 4.350 -0.001 0.000 0.213 665 E C -2.116 174.592 176.600 0.180 0.000 1.168 665 E CA -1.410 55.107 56.400 0.195 0.000 1.254 665 E CB 0.882 30.762 29.700 0.299 0.000 1.302 665 E HN 0.166 nan 8.360 nan 0.000 0.429 666 P HA -0.105 nan 4.420 nan 0.000 0.225 666 P C 0.454 177.793 177.300 0.066 0.000 1.148 666 P CA 0.883 64.043 63.100 0.100 0.000 0.779 666 P CB 0.509 32.251 31.700 0.070 0.000 0.780 667 D N -0.925 119.500 120.400 0.042 0.000 2.323 667 D HA 0.065 4.704 4.640 -0.001 0.000 0.209 667 D C 1.905 178.180 176.300 -0.041 0.000 0.973 667 D CA 0.606 54.609 54.000 0.004 0.000 0.874 667 D CB -0.149 40.651 40.800 0.000 0.000 0.930 667 D HN 0.253 nan 8.370 nan 0.000 0.521 668 I N -1.327 119.193 120.570 -0.084 0.000 3.172 668 I HA -0.001 4.168 4.170 -0.001 0.000 0.278 668 I C -0.191 175.674 176.117 -0.420 0.000 1.174 668 I CA 0.304 61.427 61.300 -0.295 0.000 1.445 668 I CB 0.402 38.126 38.000 -0.461 0.000 1.175 668 I HN -0.176 nan 8.210 nan 0.000 0.447 669 Y N 0.622 120.983 120.300 0.102 0.000 2.446 669 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 669 Y C -0.239 175.711 175.900 0.085 0.000 0.984 669 Y CA -0.919 57.247 58.100 0.111 0.000 1.058 669 Y CB 1.514 40.030 38.460 0.092 0.000 1.220 669 Y HN -0.071 nan 8.280 nan 0.000 0.455 670 Q N 2.768 122.716 119.800 0.247 0.000 2.289 670 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 670 Q C -1.574 174.511 176.000 0.143 0.000 1.038 670 Q CA -0.613 55.285 55.803 0.158 0.000 0.812 670 Q CB 1.735 30.537 28.738 0.106 0.000 1.300 670 Q HN 0.771 nan 8.270 nan 0.000 0.427 671 I N 3.083 123.718 120.570 0.108 0.000 2.581 671 I HA 0.146 4.315 4.170 -0.001 0.000 0.285 671 I C 0.465 176.625 176.117 0.071 0.000 1.129 671 I CA -0.069 61.281 61.300 0.082 0.000 1.397 671 I CB 0.746 38.782 38.000 0.060 0.000 1.399 671 I HN 0.624 nan 8.210 nan 0.000 0.537 672 A N 7.404 130.267 122.820 0.071 0.000 2.454 672 A HA 0.201 4.520 4.320 -0.001 0.000 0.260 672 A C 0.291 177.901 177.584 0.043 0.000 1.106 672 A CA -0.401 51.671 52.037 0.058 0.000 0.780 672 A CB 0.284 19.320 19.000 0.061 0.000 1.044 672 A HN 0.577 nan 8.150 nan 0.000 0.498 673 K N 1.637 122.060 120.400 0.039 0.000 2.436 673 K HA 0.216 4.535 4.320 -0.001 0.000 0.275 673 K C 0.385 177.001 176.600 0.026 0.000 0.999 673 K CA 0.420 56.726 56.287 0.032 0.000 0.980 673 K CB 0.402 32.921 32.500 0.032 0.000 0.919 673 K HN 0.837 nan 8.250 nan 0.000 0.484 674 S N 2.235 117.949 115.700 0.024 0.000 2.578 674 S HA 0.466 4.935 4.470 -0.001 0.000 0.301 674 S C -0.442 174.169 174.600 0.017 0.000 1.091 674 S CA -1.016 57.195 58.200 0.019 0.000 1.032 674 S CB 1.665 64.878 63.200 0.022 0.000 1.064 674 S HN 0.396 nan 8.310 nan 0.000 0.508 675 E N 1.783 121.991 120.200 0.013 0.000 2.354 675 E HA 0.349 4.698 4.350 -0.001 0.000 0.269 675 E C -2.385 174.223 176.600 0.013 0.000 1.036 675 E CA -2.123 54.283 56.400 0.011 0.000 0.876 675 E CB -0.047 29.656 29.700 0.006 0.000 1.009 675 E HN 0.437 nan 8.360 nan 0.000 0.416 676 P HA -0.047 nan 4.420 nan 0.000 0.264 676 P C 0.136 177.444 177.300 0.014 0.000 1.183 676 P CA 0.269 63.378 63.100 0.014 0.000 0.763 676 P CB 0.416 32.123 31.700 0.012 0.000 0.807 677 R N 3.169 123.679 120.500 0.016 0.000 2.570 677 R HA 0.036 4.375 4.340 -0.001 0.000 0.277 677 R C -0.357 175.951 176.300 0.014 0.000 1.039 677 R CA 0.180 56.290 56.100 0.017 0.000 1.065 677 R CB 0.163 30.475 30.300 0.021 0.000 0.964 677 R HN 0.473 nan 8.270 nan 0.000 0.428 678 D N 2.557 122.965 120.400 0.012 0.000 2.277 678 D HA 0.123 4.763 4.640 -0.001 0.000 0.249 678 D C -0.439 175.867 176.300 0.011 0.000 1.134 678 D CA -0.000 54.005 54.000 0.010 0.000 0.863 678 D CB 1.518 42.322 40.800 0.007 0.000 1.143 678 D HN 0.599 nan 8.370 nan 0.000 0.458 679 A N 1.978 124.804 122.820 0.010 0.000 2.526 679 A HA 0.399 4.719 4.320 -0.001 0.000 0.267 679 A C 1.252 178.842 177.584 0.009 0.000 1.095 679 A CA 0.697 52.740 52.037 0.010 0.000 0.775 679 A CB -0.349 18.656 19.000 0.009 0.000 1.036 679 A HN 0.781 nan 8.150 nan 0.000 0.510 680 G N 2.150 110.956 108.800 0.010 0.000 2.173 680 G HA2 0.052 4.011 3.960 -0.001 0.000 0.174 680 G HA3 0.052 4.011 3.960 -0.001 0.000 0.174 680 G C 0.184 175.090 174.900 0.010 0.000 1.025 680 G CA 0.590 45.696 45.100 0.010 0.000 0.706 680 G HN 2.157 nan 8.290 nan 0.000 0.499 681 T N -2.796 111.766 114.554 0.012 0.000 2.724 681 T HA 0.701 5.050 4.350 -0.001 0.000 0.274 681 T C -0.259 174.451 174.700 0.016 0.000 0.984 681 T CA -0.076 62.032 62.100 0.013 0.000 1.024 681 T CB 1.838 70.713 68.868 0.011 0.000 1.320 681 T HN -0.051 nan 8.240 nan 0.000 0.555 682 D N 0.649 121.059 120.400 0.018 0.000 2.371 682 D HA 0.309 4.949 4.640 -0.001 0.000 0.242 682 D C 0.598 176.914 176.300 0.026 0.000 1.218 682 D CA -0.263 53.750 54.000 0.022 0.000 0.945 682 D CB 0.289 41.102 40.800 0.022 0.000 1.137 682 D HN 0.517 nan 8.370 nan 0.000 0.464 688 I N -1.243 119.329 120.570 0.002 0.000 2.099 688 I HA 0.173 4.342 4.170 -0.001 0.000 0.239 688 I C 0.914 177.030 176.117 -0.001 0.000 1.066 688 I CA 0.990 62.294 61.300 0.007 0.000 1.324 688 I CB -0.278 37.734 38.000 0.020 0.000 1.037 688 I HN -0.013 nan 8.210 nan 0.000 0.401 689 I N 2.621 123.185 120.570 -0.009 0.000 2.304 689 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 689 I C 0.228 176.312 176.117 -0.056 0.000 1.018 689 I CA -0.517 60.770 61.300 -0.021 0.000 1.260 689 I CB 0.549 38.541 38.000 -0.013 0.000 1.390 689 I HN 0.175 nan 8.210 nan 0.000 0.475 690 R N 5.361 125.834 120.500 -0.045 0.000 2.641 690 R HA 0.214 4.553 4.340 -0.001 0.000 0.269 690 R C 1.073 177.303 176.300 -0.116 0.000 1.074 690 R CA -0.359 55.703 56.100 -0.063 0.000 1.133 690 R CB 0.969 31.262 30.300 -0.012 0.000 1.029 690 R HN 0.683 nan 8.270 nan 0.000 0.488 691 L N 0.758 121.869 121.223 -0.187 0.000 2.083 691 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 691 L C 2.296 179.102 176.870 -0.107 0.000 1.083 691 L CA 1.396 56.020 54.840 -0.360 0.000 0.752 691 L CB -0.577 41.199 42.059 -0.473 0.000 0.899 691 L HN 0.684 nan 8.230 nan 0.000 0.433 692 H N 0.131 119.165 119.070 -0.059 0.000 2.352 692 H HA -0.175 4.381 4.556 -0.001 0.000 0.299 692 H C 2.215 177.562 175.328 0.030 0.000 1.097 692 H CA 2.236 58.294 56.048 0.017 0.000 1.311 692 H CB -0.063 29.705 29.762 0.009 0.000 1.377 692 H HN 0.146 nan 8.280 nan 0.000 0.504 693 T N 0.716 115.306 114.554 0.061 0.000 2.665 693 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 693 T C 2.156 176.859 174.700 0.005 0.000 1.035 693 T CA 1.818 63.931 62.100 0.021 0.000 1.151 693 T CB -0.311 68.578 68.868 0.036 0.000 0.862 693 T HN 0.334 nan 8.240 nan 0.000 0.438 694 I N 0.511 121.094 120.570 0.020 0.000 2.226 694 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 694 I C 2.696 178.908 176.117 0.158 0.000 1.100 694 I CA 1.253 62.616 61.300 0.106 0.000 1.374 694 I CB -0.394 37.680 38.000 0.122 0.000 1.057 694 I HN 0.160 nan 8.210 nan 0.000 0.413 695 K N 0.496 120.982 120.400 0.144 0.000 2.057 695 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 695 K C 2.270 178.832 176.600 -0.063 0.000 1.049 695 K CA 1.250 57.574 56.287 0.062 0.000 0.931 695 K CB -0.031 32.483 32.500 0.024 0.000 0.714 695 K HN 0.314 nan 8.250 nan 0.000 0.440 696 Q N 0.341 120.059 119.800 -0.138 0.000 2.096 696 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 696 Q C 2.157 178.136 176.000 -0.034 0.000 0.982 696 Q CA 1.372 57.108 55.803 -0.111 0.000 0.850 696 Q CB -0.230 28.445 28.738 -0.105 0.000 0.901 696 Q HN 0.414 nan 8.270 nan 0.000 0.422 697 I N -0.018 120.554 120.570 0.002 0.000 2.333 697 I HA -0.195 3.974 4.170 -0.001 0.000 0.246 697 I C 2.265 178.395 176.117 0.022 0.000 1.106 697 I CA 0.517 61.833 61.300 0.027 0.000 1.411 697 I CB -0.188 37.849 38.000 0.062 0.000 1.082 697 I HN 0.066 nan 8.210 nan 0.000 0.420 698 I N 0.884 121.477 120.570 0.038 0.000 2.208 698 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 698 I C 1.763 177.873 176.117 -0.012 0.000 1.097 698 I CA 1.481 62.798 61.300 0.028 0.000 1.363 698 I CB -0.369 37.646 38.000 0.025 0.000 1.051 698 I HN 0.267 nan 8.210 nan 0.000 0.413 699 D N 0.196 120.580 120.400 -0.028 0.000 2.348 699 D HA -0.135 4.504 4.640 -0.001 0.000 0.216 699 D C 1.577 177.861 176.300 -0.027 0.000 0.970 699 D CA 0.836 54.815 54.000 -0.035 0.000 0.889 699 D CB -0.080 40.693 40.800 -0.045 0.000 0.912 699 D HN 0.504 nan 8.370 nan 0.000 0.524 700 Q N 0.449 120.236 119.800 -0.022 0.000 2.247 700 Q HA 0.019 4.359 4.340 -0.001 0.000 0.205 700 Q C -0.517 175.465 176.000 -0.030 0.000 0.896 700 Q CA -0.193 55.598 55.803 -0.020 0.000 0.950 700 Q CB 0.445 29.177 28.738 -0.009 0.000 1.054 700 Q HN -0.019 nan 8.270 nan 0.000 0.482 701 D N 1.199 121.574 120.400 -0.042 0.000 2.705 701 D HA -0.168 4.471 4.640 -0.001 0.000 0.240 701 D C -1.078 175.165 176.300 -0.095 0.000 1.137 701 D CA 1.128 55.088 54.000 -0.067 0.000 0.677 701 D CB -0.574 40.193 40.800 -0.055 0.000 1.049 701 D HN 0.202 nan 8.370 nan 0.000 0.427 702 K N -0.174 120.167 120.400 -0.097 0.000 2.482 702 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 702 K C -0.499 176.025 176.600 -0.126 0.000 0.969 702 K CA -0.880 55.346 56.287 -0.102 0.000 0.842 702 K CB 1.432 33.920 32.500 -0.019 0.000 1.359 702 K HN 0.116 nan 8.250 nan 0.000 0.441 703 H N 0.799 119.845 119.070 -0.040 0.000 2.742 703 H HA 0.175 4.730 4.556 -0.001 0.000 0.302 703 H C -0.365 175.058 175.328 0.159 0.000 1.069 703 H CA -0.248 55.847 56.048 0.079 0.000 1.446 703 H CB 1.218 31.045 29.762 0.109 0.000 1.462 703 H HN 0.636 nan 8.280 nan 0.000 0.499 704 A N 5.833 128.807 122.820 0.256 0.000 2.451 704 A HA 0.202 4.521 4.320 -0.001 0.000 0.266 704 A C 0.443 178.157 177.584 0.217 0.000 1.119 704 A CA -0.453 51.710 52.037 0.211 0.000 0.786 704 A CB -0.142 18.966 19.000 0.179 0.000 1.061 704 A HN 0.690 nan 8.150 nan 0.000 0.503 705 L N 3.733 125.065 121.223 0.182 0.000 2.313 705 L HA 0.285 4.624 4.340 -0.001 0.000 0.282 705 L C -0.449 176.465 176.870 0.073 0.000 1.092 705 L CA -0.012 54.899 54.840 0.118 0.000 0.831 705 L CB 0.592 42.706 42.059 0.091 0.000 1.159 705 L HN 0.578 nan 8.230 nan 0.000 0.442 706 L N 3.469 124.718 121.223 0.043 0.000 2.305 706 L HA 0.329 4.668 4.340 -0.001 0.000 0.284 706 L C -0.322 176.533 176.870 -0.025 0.000 1.013 706 L CA -0.570 54.283 54.840 0.022 0.000 0.819 706 L CB 1.747 43.829 42.059 0.039 0.000 1.227 706 L HN 0.459 nan 8.230 nan 0.000 0.417 707 D N 4.030 124.427 120.400 -0.005 0.000 2.500 707 D HA 0.390 5.029 4.640 -0.001 0.000 0.219 707 D C -0.519 175.796 176.300 0.024 0.000 1.137 707 D CA -0.130 53.865 54.000 -0.008 0.000 0.946 707 D CB 0.656 41.463 40.800 0.010 0.000 1.022 707 D HN 0.270 nan 8.370 nan 0.000 0.518 708 V N 0.095 120.028 119.914 0.032 0.000 3.156 708 V HA 0.704 4.823 4.120 -0.001 0.000 0.311 708 V C 0.153 176.393 176.094 0.243 0.000 1.208 708 V CA -0.871 61.491 62.300 0.104 0.000 1.063 708 V CB 1.469 33.347 31.823 0.091 0.000 1.098 708 V HN 0.219 nan 8.190 nan 0.000 0.452 709 T N 0.702 115.393 114.554 0.228 0.000 2.928 709 T HA 0.522 4.871 4.350 -0.001 0.000 0.284 709 T C -1.872 172.980 174.700 0.255 0.000 1.008 709 T CA -1.322 60.920 62.100 0.237 0.000 1.057 709 T CB 1.613 70.557 68.868 0.126 0.000 1.018 709 T HN 0.749 nan 8.240 nan 0.000 0.493 710 P HA -0.088 nan 4.420 nan 0.000 0.216 710 P C 1.046 178.392 177.300 0.077 0.000 1.153 710 P CA 1.390 64.502 63.100 0.020 0.000 0.858 710 P CB 0.067 31.663 31.700 -0.174 0.000 0.789 711 N N -0.849 117.888 118.700 0.062 0.000 2.149 711 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 711 N C 1.744 177.303 175.510 0.081 0.000 1.019 711 N CA 0.877 53.964 53.050 0.062 0.000 0.857 711 N CB -0.400 38.108 38.487 0.036 0.000 0.997 711 N HN 0.064 nan 8.380 nan 0.000 0.426 712 A N 0.694 123.570 122.820 0.094 0.000 1.908 712 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 712 A C 2.381 180.036 177.584 0.117 0.000 1.181 712 A CA 1.194 53.282 52.037 0.086 0.000 0.627 712 A CB -0.784 18.266 19.000 0.084 0.000 0.818 712 A HN 0.100 nan 8.150 nan 0.000 0.445 713 V N 0.458 120.477 119.914 0.176 0.000 2.255 713 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 713 V C 2.371 178.593 176.094 0.213 0.000 1.051 713 V CA 2.314 64.741 62.300 0.211 0.000 1.018 713 V CB -0.823 31.170 31.823 0.283 0.000 0.641 713 V HN 0.604 nan 8.190 nan 0.000 0.445 714 D N -0.239 120.285 120.400 0.205 0.000 2.154 714 D HA -0.248 4.391 4.640 -0.001 0.000 0.190 714 D C 2.423 178.889 176.300 0.277 0.000 1.003 714 D CA 1.924 56.090 54.000 0.277 0.000 0.849 714 D CB -0.044 40.890 40.800 0.224 0.000 0.942 714 D HN 0.383 nan 8.370 nan 0.000 0.446 715 R N -0.179 120.415 120.500 0.155 0.000 2.096 715 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 715 R C 2.690 179.057 176.300 0.111 0.000 1.127 715 R CA 0.518 56.680 56.100 0.103 0.000 0.968 715 R CB -0.234 30.084 30.300 0.031 0.000 0.861 715 R HN 0.255 nan 8.270 nan 0.000 0.440 716 L N 0.805 122.086 121.223 0.098 0.000 2.083 716 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 716 L C 1.870 178.804 176.870 0.106 0.000 1.083 716 L CA 1.021 55.909 54.840 0.080 0.000 0.752 716 L CB -0.437 41.689 42.059 0.111 0.000 0.899 716 L HN 0.195 nan 8.230 nan 0.000 0.433 717 N N -0.579 118.223 118.700 0.170 0.000 2.104 717 N HA -0.264 4.475 4.740 -0.001 0.000 0.190 717 N C 1.750 177.345 175.510 0.141 0.000 1.024 717 N CA 1.419 54.552 53.050 0.138 0.000 0.853 717 N CB -0.523 38.253 38.487 0.482 0.000 1.008 717 N HN 0.312 nan 8.380 nan 0.000 0.424 718 Y N 1.233 121.601 120.300 0.112 0.000 2.224 718 Y HA -0.022 4.527 4.550 -0.002 0.000 0.289 718 Y C 1.971 177.827 175.900 -0.074 0.000 1.146 718 Y CA 1.296 59.311 58.100 -0.142 0.000 1.182 718 Y CB -0.338 37.867 38.460 -0.425 0.000 0.983 718 Y HN 0.072 nan 8.280 nan 0.000 0.524 719 A N -0.470 122.348 122.820 -0.004 0.000 2.259 719 A HA 0.052 4.371 4.320 -0.001 0.000 0.208 719 A C 0.688 178.379 177.584 0.180 0.000 1.201 719 A CA 0.660 52.728 52.037 0.052 0.000 0.824 719 A CB -0.295 18.765 19.000 0.101 0.000 0.838 719 A HN 0.547 nan 8.150 nan 0.000 0.485 720 Q N -3.381 116.365 119.800 -0.089 0.000 2.506 720 Q HA -0.220 4.119 4.340 -0.001 0.000 0.268 720 Q C -0.138 175.789 176.000 -0.120 0.000 1.002 720 Q CA 1.346 57.002 55.803 -0.245 0.000 1.052 720 Q CB -2.391 26.360 28.738 0.022 0.000 1.383 720 Q HN 0.943 nan 8.270 nan 0.000 0.537 721 W N -0.505 120.649 121.300 -0.243 0.000 3.114 721 W HA 0.228 4.887 4.660 -0.002 0.000 0.279 721 W C 0.427 177.101 176.519 0.258 0.000 1.277 721 W CA 0.046 57.434 57.345 0.071 0.000 1.630 721 W CB 0.116 29.591 29.460 0.025 0.000 1.087 721 W HN 0.300 nan 8.180 nan 0.000 0.637 722 Y N 1.046 121.616 120.300 0.449 0.000 2.993 722 Y HA -0.255 4.294 4.550 -0.002 0.000 0.202 722 Y C -1.637 174.437 175.900 0.291 0.000 1.361 722 Y CA -0.948 57.348 58.100 0.327 0.000 0.842 722 Y CB -1.625 36.982 38.460 0.244 0.000 1.322 722 Y HN -0.141 nan 8.280 nan 0.000 0.368 723 P HA 0.079 nan 4.420 nan 0.000 0.269 723 P C 0.260 177.721 177.300 0.269 0.000 1.215 723 P CA -0.020 63.270 63.100 0.316 0.000 0.780 723 P CB 1.050 32.910 31.700 0.268 0.000 0.898 724 I N 1.632 122.331 120.570 0.215 0.000 2.396 724 I HA 0.073 4.242 4.170 -0.001 0.000 0.289 724 I C 0.166 176.377 176.117 0.155 0.000 1.056 724 I CA -0.262 61.137 61.300 0.165 0.000 1.365 724 I CB 0.634 38.704 38.000 0.117 0.000 1.407 724 I HN -0.003 nan 8.210 nan 0.000 0.509 725 V N 7.933 127.960 119.914 0.187 0.000 2.313 725 V HA 0.290 4.409 4.120 -0.001 0.000 0.278 725 V C 0.013 176.225 176.094 0.196 0.000 1.017 725 V CA -0.656 61.778 62.300 0.223 0.000 0.823 725 V CB 1.370 33.413 31.823 0.366 0.000 1.010 725 V HN 0.365 nan 8.190 nan 0.000 0.443 726 V N 5.571 125.541 119.914 0.094 0.000 2.394 726 V HA 0.446 4.565 4.120 -0.001 0.000 0.282 726 V C -0.417 175.676 176.094 -0.002 0.000 1.031 726 V CA -0.539 61.782 62.300 0.036 0.000 0.881 726 V CB 1.607 33.426 31.823 -0.007 0.000 0.982 726 V HN 0.684 nan 8.190 nan 0.000 0.451 727 F N 5.997 125.734 119.950 -0.356 0.000 2.415 727 F HA 0.622 5.149 4.527 -0.001 0.000 0.348 727 F C -0.344 175.298 175.800 -0.264 0.000 1.119 727 F CA -1.105 56.576 58.000 -0.532 0.000 1.069 727 F CB 1.056 39.238 39.000 -1.363 0.000 1.124 727 F HN 0.304 nan 8.300 nan 0.000 0.472 728 L N 5.978 126.688 121.223 -0.854 0.000 2.262 728 L HA 0.299 4.638 4.340 -0.001 0.000 0.288 728 L C -0.476 175.700 176.870 -1.157 0.000 1.035 728 L CA -0.700 53.704 54.840 -0.726 0.000 0.820 728 L CB 0.841 42.627 42.059 -0.454 0.000 1.204 728 L HN 0.580 nan 8.230 nan 0.000 0.424 729 N N 5.869 124.060 118.700 -0.847 0.000 2.419 729 N HA 0.327 5.066 4.740 -0.001 0.000 0.264 729 N C -2.519 172.846 175.510 -0.242 0.000 1.031 729 N CA -1.561 51.128 53.050 -0.601 0.000 0.951 729 N CB 1.226 39.618 38.487 -0.157 0.000 1.101 729 N HN 0.204 nan 8.380 nan 0.000 0.488 730 P HA 0.167 nan 4.420 nan 0.000 0.278 730 P C -0.392 176.971 177.300 0.104 0.000 1.238 730 P CA -0.264 62.846 63.100 0.018 0.000 0.794 730 P CB 1.126 32.935 31.700 0.182 0.000 0.955 731 D N 0.935 121.375 120.400 0.066 0.000 2.103 731 D HA -0.071 4.568 4.640 -0.001 0.000 0.199 731 D C 0.509 176.872 176.300 0.105 0.000 0.978 731 D CA 1.123 55.166 54.000 0.072 0.000 0.829 731 D CB -0.477 40.340 40.800 0.029 0.000 0.981 731 D HN 0.501 nan 8.370 nan 0.000 0.464 732 S N -2.423 113.296 115.700 0.031 0.000 2.611 732 S HA 0.319 4.789 4.470 -0.001 0.000 0.268 732 S C 0.407 174.675 174.600 -0.553 0.000 1.156 732 S CA -0.617 57.466 58.200 -0.194 0.000 0.817 732 S CB 2.391 65.505 63.200 -0.144 0.000 1.122 732 S HN 0.083 nan 8.310 nan 0.000 0.466 733 K N 0.705 120.464 120.400 -1.068 0.000 2.032 733 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 733 K C 1.938 178.339 176.600 -0.331 0.000 1.048 733 K CA 2.153 57.942 56.287 -0.831 0.000 0.927 733 K CB -0.484 31.638 32.500 -0.629 0.000 0.712 733 K HN 0.668 nan 8.250 nan 0.000 0.441 734 Q N -0.343 119.310 119.800 -0.245 0.000 2.077 734 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 734 Q C 2.266 178.204 176.000 -0.103 0.000 0.989 734 Q CA 1.552 57.275 55.803 -0.134 0.000 0.853 734 Q CB -0.453 28.225 28.738 -0.101 0.000 0.907 734 Q HN 0.589 nan 8.270 nan 0.000 0.418 735 G N 0.708 109.443 108.800 -0.109 0.000 2.469 735 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 735 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 735 G C 1.546 176.406 174.900 -0.067 0.000 1.150 735 G CA 1.182 46.241 45.100 -0.069 0.000 0.763 735 G HN 0.231 nan 8.290 nan 0.000 0.561 736 V N 0.555 120.422 119.914 -0.077 0.000 2.261 736 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 736 V C 2.689 178.753 176.094 -0.050 0.000 1.047 736 V CA 2.285 64.555 62.300 -0.051 0.000 1.015 736 V CB -0.514 31.309 31.823 0.001 0.000 0.642 736 V HN 0.355 nan 8.190 nan 0.000 0.446 737 K N -0.285 120.082 120.400 -0.055 0.000 2.020 737 K HA -0.229 4.090 4.320 -0.001 0.000 0.212 737 K C 2.264 178.844 176.600 -0.033 0.000 1.050 737 K CA 2.252 58.515 56.287 -0.041 0.000 0.929 737 K CB -0.435 32.038 32.500 -0.046 0.000 0.714 737 K HN 0.511 nan 8.250 nan 0.000 0.443 738 T N 1.319 115.852 114.554 -0.036 0.000 2.684 738 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 738 T C 1.838 176.528 174.700 -0.016 0.000 1.036 738 T CA 1.797 63.884 62.100 -0.023 0.000 1.148 738 T CB -0.134 68.722 68.868 -0.021 0.000 0.863 738 T HN 0.243 nan 8.240 nan 0.000 0.436 739 M N 0.502 120.085 119.600 -0.028 0.000 2.149 739 M HA -0.083 4.396 4.480 -0.001 0.000 0.261 739 M C 2.542 178.825 176.300 -0.028 0.000 1.064 739 M CA 1.549 56.831 55.300 -0.029 0.000 1.102 739 M CB -0.435 32.111 32.600 -0.090 0.000 1.369 739 M HN 0.117 nan 8.290 nan 0.000 0.408 740 R N 0.040 120.518 120.500 -0.037 0.000 2.092 740 R HA -0.020 4.319 4.340 -0.001 0.000 0.231 740 R C 2.114 178.407 176.300 -0.012 0.000 1.119 740 R CA 1.245 57.328 56.100 -0.028 0.000 0.970 740 R CB -0.334 29.950 30.300 -0.027 0.000 0.864 740 R HN 0.469 nan 8.270 nan 0.000 0.440 741 M N -0.245 119.350 119.600 -0.010 0.000 2.117 741 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 741 M C 2.460 178.761 176.300 0.002 0.000 1.065 741 M CA 1.629 56.926 55.300 -0.004 0.000 1.114 741 M CB -0.322 32.275 32.600 -0.005 0.000 1.361 741 M HN 0.060 nan 8.290 nan 0.000 0.408 742 R N 0.730 121.234 120.500 0.008 0.000 2.093 742 R HA -0.035 4.304 4.340 -0.001 0.000 0.224 742 R C 1.769 178.083 176.300 0.023 0.000 1.101 742 R CA 1.096 57.207 56.100 0.018 0.000 0.979 742 R CB 0.071 30.390 30.300 0.030 0.000 0.877 742 R HN 0.347 nan 8.270 nan 0.000 0.441 743 L N -0.580 120.659 121.223 0.027 0.000 2.408 743 L HA 0.135 4.474 4.340 -0.001 0.000 0.215 743 L C 0.485 177.364 176.870 0.015 0.000 1.081 743 L CA -0.102 54.760 54.840 0.036 0.000 0.840 743 L CB 0.944 43.044 42.059 0.069 0.000 1.002 743 L HN 0.359 nan 8.230 nan 0.000 0.468 744 C N -3.630 115.672 119.300 0.004 0.000 3.392 744 C HA 0.354 4.813 4.460 -0.001 0.000 0.217 744 C C -1.547 173.442 174.990 -0.001 0.000 1.222 744 C CA -1.258 57.760 59.018 0.000 0.000 1.200 744 C CB -0.328 27.410 27.740 -0.003 0.000 1.818 744 C HN 0.013 nan 8.230 nan 0.000 0.586 745 P HA -0.079 nan 4.420 nan 0.000 0.226 745 P C 1.196 178.496 177.300 0.000 0.000 1.153 745 P CA 1.550 64.650 63.100 -0.001 0.000 0.777 745 P CB 0.347 32.047 31.700 0.000 0.000 0.794 746 E N -0.167 120.033 120.200 0.001 0.000 2.285 746 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 746 E C 0.883 177.485 176.600 0.003 0.000 0.997 746 E CA 0.020 56.422 56.400 0.002 0.000 0.845 746 E CB -0.137 29.564 29.700 0.003 0.000 0.782 746 E HN 0.107 nan 8.360 nan 0.000 0.491 747 S N 0.828 116.529 115.700 0.002 0.000 2.546 747 S HA -0.019 4.450 4.470 -0.001 0.000 0.290 747 S C 0.930 175.533 174.600 0.004 0.000 1.290 747 S CA -0.471 57.730 58.200 0.003 0.000 1.069 747 S CB 0.456 63.656 63.200 0.000 0.000 0.846 747 S HN 0.124 nan 8.310 nan 0.000 0.495 748 R N 3.596 124.100 120.500 0.007 0.000 2.300 748 R HA 0.282 4.622 4.340 -0.001 0.000 0.199 748 R C 0.311 176.617 176.300 0.011 0.000 0.920 748 R CA 0.268 56.373 56.100 0.008 0.000 1.046 748 R CB -0.699 29.607 30.300 0.009 0.000 0.984 748 R HN 0.458 nan 8.270 nan 0.000 0.493 749 K N 1.243 121.650 120.400 0.012 0.000 2.414 749 K HA 0.098 4.417 4.320 -0.001 0.000 0.272 749 K C 0.026 176.636 176.600 0.017 0.000 0.993 749 K CA 0.151 56.448 56.287 0.017 0.000 0.964 749 K CB 0.700 33.211 32.500 0.018 0.000 0.925 749 K HN 0.095 nan 8.250 nan 0.000 0.487 750 S N 1.418 117.132 115.700 0.024 0.000 2.489 750 S HA 0.252 4.721 4.470 -0.001 0.000 0.277 750 S C 1.057 175.678 174.600 0.035 0.000 1.230 750 S CA -0.334 57.882 58.200 0.025 0.000 1.053 750 S CB 1.248 64.465 63.200 0.028 0.000 0.955 750 S HN 0.630 nan 8.310 nan 0.000 0.488 751 A N 5.827 128.662 122.820 0.026 0.000 1.908 751 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 751 A C 2.210 179.837 177.584 0.072 0.000 1.181 751 A CA 1.622 53.679 52.037 0.034 0.000 0.627 751 A CB -0.654 18.347 19.000 0.001 0.000 0.818 751 A HN 0.941 nan 8.150 nan 0.000 0.445 752 R N -0.232 120.303 120.500 0.058 0.000 2.080 752 R HA -0.193 4.147 4.340 -0.001 0.000 0.236 752 R C 2.327 178.699 176.300 0.121 0.000 1.137 752 R CA 2.063 58.218 56.100 0.092 0.000 0.943 752 R CB -0.301 30.031 30.300 0.054 0.000 0.846 752 R HN 0.550 nan 8.270 nan 0.000 0.431 753 K N 0.374 120.822 120.400 0.081 0.000 2.044 753 K HA -0.161 4.158 4.320 -0.001 0.000 0.210 753 K C 2.115 178.770 176.600 0.091 0.000 1.049 753 K CA 1.699 58.030 56.287 0.074 0.000 0.927 753 K CB -0.133 32.400 32.500 0.054 0.000 0.713 753 K HN 0.220 nan 8.250 nan 0.000 0.443 754 L N -0.355 120.927 121.223 0.099 0.000 2.093 754 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 754 L C 2.436 179.393 176.870 0.145 0.000 1.085 754 L CA 1.104 56.007 54.840 0.104 0.000 0.755 754 L CB -0.515 41.592 42.059 0.079 0.000 0.904 754 L HN 0.283 nan 8.230 nan 0.000 0.435 755 Y N 1.280 121.608 120.300 0.046 0.000 2.163 755 Y HA -0.234 4.318 4.550 0.003 0.000 0.288 755 Y C 2.496 178.458 175.900 0.104 0.000 1.136 755 Y CA 1.641 59.781 58.100 0.067 0.000 1.147 755 Y CB -0.086 38.401 38.460 0.045 0.000 0.987 755 Y HN 0.177 nan 8.280 nan 0.000 0.509 756 E N -0.486 119.772 120.200 0.096 0.000 2.110 756 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 756 E C 2.198 178.811 176.600 0.023 0.000 0.988 756 E CA 1.139 57.549 56.400 0.016 0.000 0.804 756 E CB -0.182 29.544 29.700 0.044 0.000 0.745 756 E HN 0.207 nan 8.360 nan 0.000 0.458 757 R N 1.039 121.570 120.500 0.052 0.000 2.075 757 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 757 R C 2.200 178.548 176.300 0.080 0.000 1.126 757 R CA 1.595 57.734 56.100 0.065 0.000 0.963 757 R CB -0.488 29.861 30.300 0.081 0.000 0.858 757 R HN -0.055 nan 8.270 nan 0.000 0.435 758 S N -0.008 115.746 115.700 0.091 0.000 2.382 758 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 758 S C 1.691 176.350 174.600 0.099 0.000 1.027 758 S CA 1.228 59.531 58.200 0.171 0.000 0.991 758 S CB -0.524 62.778 63.200 0.170 0.000 0.823 758 S HN 0.472 nan 8.310 nan 0.000 0.469 759 H N 1.744 120.739 119.070 -0.124 0.000 2.321 759 H HA -0.009 4.546 4.556 -0.002 0.000 0.300 759 H C 2.375 177.664 175.328 -0.066 0.000 1.087 759 H CA 1.557 57.527 56.048 -0.130 0.000 1.319 759 H CB -0.208 29.430 29.762 -0.207 0.000 1.379 759 H HN 0.154 nan 8.280 nan 0.000 0.501 760 K N 1.191 121.676 120.400 0.141 0.000 2.044 760 K HA -0.135 4.185 4.320 -0.001 0.000 0.210 760 K C 2.623 179.217 176.600 -0.009 0.000 1.049 760 K CA 1.153 57.483 56.287 0.073 0.000 0.927 760 K CB -0.658 31.873 32.500 0.051 0.000 0.713 760 K HN 0.340 nan 8.250 nan 0.000 0.443 761 L N 0.274 121.479 121.223 -0.030 0.000 1.994 761 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 761 L C 2.988 179.748 176.870 -0.184 0.000 1.071 761 L CA 1.640 56.413 54.840 -0.112 0.000 0.745 761 L CB -0.430 41.595 42.059 -0.056 0.000 0.892 761 L HN 0.262 nan 8.230 nan 0.000 0.431 762 R N 0.506 120.875 120.500 -0.219 0.000 2.091 762 R HA -0.252 4.087 4.340 -0.001 0.000 0.238 762 R C 2.347 178.556 176.300 -0.152 0.000 1.136 762 R CA 2.107 58.057 56.100 -0.251 0.000 0.959 762 R CB -0.076 30.089 30.300 -0.226 0.000 0.856 762 R HN 0.259 nan 8.270 nan 0.000 0.437 763 K N -0.306 120.023 120.400 -0.118 0.000 2.044 763 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 763 K C 1.115 177.743 176.600 0.047 0.000 1.049 763 K CA 1.934 58.190 56.287 -0.052 0.000 0.945 763 K CB 0.067 32.547 32.500 -0.033 0.000 0.724 763 K HN 0.256 nan 8.250 nan 0.000 0.440 764 N N -0.594 118.113 118.700 0.011 0.000 2.392 764 N HA 0.049 4.789 4.740 -0.001 0.000 0.177 764 N C 0.187 175.688 175.510 -0.015 0.000 1.066 764 N CA 0.570 53.635 53.050 0.026 0.000 0.895 764 N CB 0.444 38.945 38.487 0.024 0.000 0.988 764 N HN 0.249 nan 8.380 nan 0.000 0.457 765 N N -0.674 117.920 118.700 -0.177 0.000 2.143 765 N HA 0.022 4.761 4.740 -0.001 0.000 0.229 765 N C 0.737 175.655 175.510 -0.986 0.000 1.294 765 N CA -0.186 52.588 53.050 -0.459 0.000 0.883 765 N CB 0.352 38.573 38.487 -0.443 0.000 1.148 765 N HN 0.323 nan 8.380 nan 0.000 0.511 766 H N 0.564 119.126 119.070 -0.847 0.000 2.422 766 H HA -0.176 4.379 4.556 -0.001 0.000 0.298 766 H C 1.370 176.109 175.328 -0.982 0.000 1.098 766 H CA 1.788 57.030 56.048 -1.344 0.000 1.315 766 H CB -0.567 28.861 29.762 -0.556 0.000 1.382 766 H HN 0.589 nan 8.280 nan 0.000 0.523 767 H N 0.368 118.753 119.070 -1.140 0.000 2.543 767 H HA 0.048 4.604 4.556 -0.001 0.000 0.286 767 H C 1.871 176.993 175.328 -0.343 0.000 1.037 767 H CA 1.028 56.692 56.048 -0.640 0.000 1.250 767 H CB -0.502 28.909 29.762 -0.584 0.000 1.373 767 H HN 0.342 nan 8.280 nan 0.000 0.580 768 L N -0.506 120.229 121.223 -0.814 0.000 2.477 768 L HA 0.153 4.492 4.340 -0.001 0.000 0.220 768 L C 0.034 176.940 176.870 0.060 0.000 1.106 768 L CA -0.478 54.169 54.840 -0.323 0.000 0.851 768 L CB -0.064 41.815 42.059 -0.299 0.000 0.994 768 L HN 0.112 nan 8.230 nan 0.000 0.462 769 F N 0.558 120.491 119.950 -0.029 0.000 2.538 769 F HA 0.024 4.551 4.527 -0.001 0.000 0.371 769 F C 1.723 177.580 175.800 0.096 0.000 1.087 769 F CA -0.128 57.924 58.000 0.087 0.000 1.250 769 F CB 0.057 39.115 39.000 0.096 0.000 1.110 769 F HN -0.212 nan 8.300 nan 0.000 0.570 770 T N 0.363 115.111 114.554 0.324 0.000 3.035 770 T HA 0.033 4.382 4.350 -0.001 0.000 0.259 770 T C 0.671 175.477 174.700 0.176 0.000 1.078 770 T CA 1.180 63.407 62.100 0.212 0.000 1.132 770 T CB 0.057 69.034 68.868 0.182 0.000 0.900 770 T HN 0.677 nan 8.240 nan 0.000 0.480 771 T N 0.283 114.951 114.554 0.189 0.000 2.827 771 T HA 0.442 4.791 4.350 -0.001 0.000 0.328 771 T C -1.967 172.801 174.700 0.115 0.000 1.598 771 T CA -0.525 61.654 62.100 0.131 0.000 1.043 771 T CB 1.837 70.751 68.868 0.076 0.000 1.447 771 T HN -0.091 nan 8.240 nan 0.000 0.491 772 T N 3.160 117.774 114.554 0.100 0.000 2.881 772 T HA 0.655 5.005 4.350 -0.001 0.000 0.290 772 T C -0.782 173.937 174.700 0.032 0.000 1.000 772 T CA -0.412 61.736 62.100 0.081 0.000 0.978 772 T CB 0.820 69.798 68.868 0.184 0.000 0.997 772 T HN 0.524 nan 8.240 nan 0.000 0.443 773 I N 3.230 123.782 120.570 -0.030 0.000 2.378 773 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 773 I C 0.184 176.263 176.117 -0.063 0.000 0.992 773 I CA -0.666 60.622 61.300 -0.021 0.000 1.154 773 I CB 1.464 39.468 38.000 0.007 0.000 1.315 773 I HN 0.554 nan 8.210 nan 0.000 0.448 774 N N 6.203 124.894 118.700 -0.016 0.000 2.458 774 N HA 0.264 5.003 4.740 -0.001 0.000 0.270 774 N C -1.031 174.474 175.510 -0.008 0.000 1.102 774 N CA -0.823 52.213 53.050 -0.023 0.000 0.967 774 N CB 0.837 39.332 38.487 0.014 0.000 1.078 774 N HN 0.229 nan 8.380 nan 0.000 0.471 775 L N 2.794 123.987 121.223 -0.049 0.000 2.367 775 L HA 0.146 4.485 4.340 -0.001 0.000 0.275 775 L C 0.460 177.340 176.870 0.016 0.000 1.129 775 L CA 0.055 54.878 54.840 -0.029 0.000 0.839 775 L CB 0.174 42.148 42.059 -0.143 0.000 1.133 775 L HN 0.537 nan 8.230 nan 0.000 0.453 776 N N 0.785 119.528 118.700 0.071 0.000 2.457 776 N HA 0.051 4.790 4.740 -0.001 0.000 0.250 776 N C 0.924 176.476 175.510 0.071 0.000 0.982 776 N CA 0.120 53.208 53.050 0.064 0.000 0.941 776 N CB 1.203 39.733 38.487 0.072 0.000 1.120 776 N HN 0.621 nan 8.380 nan 0.000 0.505 777 S N 3.740 119.458 115.700 0.030 0.000 2.474 777 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 777 S C 1.754 176.379 174.600 0.042 0.000 0.997 777 S CA 0.441 58.653 58.200 0.021 0.000 0.949 777 S CB -0.088 63.106 63.200 -0.010 0.000 0.766 777 S HN 0.495 nan 8.310 nan 0.000 0.517 778 M N 2.608 122.235 119.600 0.045 0.000 2.229 778 M HA 0.130 4.610 4.480 -0.001 0.000 0.264 778 M C 0.960 177.297 176.300 0.060 0.000 1.063 778 M CA 0.948 56.274 55.300 0.042 0.000 1.114 778 M CB -1.432 31.188 32.600 0.033 0.000 1.387 778 M HN 0.768 nan 8.290 nan 0.000 0.420 779 N N -1.194 117.562 118.700 0.093 0.000 2.647 779 N HA 0.156 4.895 4.740 -0.001 0.000 0.266 779 N C -1.230 174.386 175.510 0.177 0.000 1.373 779 N CA -0.585 52.524 53.050 0.099 0.000 0.807 779 N CB 1.660 40.183 38.487 0.061 0.000 1.513 779 N HN -0.192 nan 8.380 nan 0.000 0.505 780 D N -0.116 120.339 120.400 0.093 0.000 2.491 780 D HA 0.163 4.802 4.640 -0.001 0.000 0.228 780 D C 1.464 177.596 176.300 -0.281 0.000 1.183 780 D CA -0.069 53.922 54.000 -0.014 0.000 0.827 780 D CB -0.126 40.649 40.800 -0.042 0.000 0.989 780 D HN 0.800 nan 8.370 nan 0.000 0.494 781 G N 0.917 109.669 108.800 -0.080 0.000 2.470 781 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 781 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 781 G C 1.501 176.337 174.900 -0.107 0.000 1.121 781 G CA 0.217 45.266 45.100 -0.085 0.000 0.766 781 G HN 0.430 nan 8.290 nan 0.000 0.553 782 W N -0.004 121.310 121.300 0.024 0.000 2.350 782 W HA -0.153 4.504 4.660 -0.004 0.000 0.289 782 W C 1.800 178.333 176.519 0.024 0.000 1.215 782 W CA 0.745 58.093 57.345 0.005 0.000 1.236 782 W CB -1.084 28.371 29.460 -0.008 0.000 1.130 782 W HN 0.266 nan 8.180 nan 0.000 0.541 783 Y N 2.528 122.182 120.300 -1.077 0.000 2.153 783 Y HA 0.066 4.615 4.550 -0.002 0.000 0.289 783 Y C 2.876 178.525 175.900 -0.418 0.000 1.127 783 Y CA 2.624 60.112 58.100 -1.020 0.000 1.131 783 Y CB -0.982 36.639 38.460 -1.400 0.000 0.995 783 Y HN -0.079 nan 8.280 nan 0.000 0.505 784 G N -0.026 108.497 108.800 -0.463 0.000 2.469 784 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.220 784 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.220 784 G C 1.762 176.505 174.900 -0.261 0.000 1.136 784 G CA 1.153 46.039 45.100 -0.356 0.000 0.759 784 G HN 0.623 nan 8.290 nan 0.000 0.562 785 A N -0.084 122.631 122.820 -0.175 0.000 2.014 785 A HA 0.229 4.548 4.320 -0.001 0.000 0.218 785 A C 2.271 179.803 177.584 -0.087 0.000 1.163 785 A CA 1.399 53.381 52.037 -0.092 0.000 0.652 785 A CB -0.247 18.739 19.000 -0.023 0.000 0.808 785 A HN 0.402 nan 8.150 nan 0.000 0.449 786 L N 0.006 121.160 121.223 -0.114 0.000 2.027 786 L HA -0.087 4.253 4.340 -0.001 0.000 0.206 786 L C 2.145 178.919 176.870 -0.159 0.000 1.074 786 L CA 2.116 56.904 54.840 -0.088 0.000 0.745 786 L CB -0.552 41.498 42.059 -0.014 0.000 0.898 786 L HN 0.305 nan 8.230 nan 0.000 0.433 787 K N -0.749 119.484 120.400 -0.278 0.000 2.097 787 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 787 K C 2.016 178.551 176.600 -0.109 0.000 1.049 787 K CA 1.336 57.496 56.287 -0.212 0.000 0.933 787 K CB -0.107 32.206 32.500 -0.311 0.000 0.717 787 K HN 0.310 nan 8.250 nan 0.000 0.442 788 E N 0.510 120.642 120.200 -0.113 0.000 2.072 788 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 788 E C 2.036 178.607 176.600 -0.048 0.000 0.982 788 E CA 0.971 57.329 56.400 -0.069 0.000 0.803 788 E CB -0.158 29.503 29.700 -0.065 0.000 0.755 788 E HN 0.272 nan 8.360 nan 0.000 0.453 789 A N 1.214 124.006 122.820 -0.047 0.000 1.908 789 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 789 A C 2.329 179.898 177.584 -0.026 0.000 1.181 789 A CA 1.335 53.356 52.037 -0.028 0.000 0.627 789 A CB -0.686 18.302 19.000 -0.019 0.000 0.818 789 A HN 0.197 nan 8.150 nan 0.000 0.445 790 I N -0.621 119.924 120.570 -0.041 0.000 2.252 790 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 790 I C 2.778 178.860 176.117 -0.058 0.000 1.102 790 I CA 1.764 63.029 61.300 -0.058 0.000 1.385 790 I CB -0.385 37.568 38.000 -0.079 0.000 1.064 790 I HN 0.573 nan 8.210 nan 0.000 0.414 791 Q N 0.970 120.748 119.800 -0.037 0.000 2.061 791 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 791 Q C 2.208 178.202 176.000 -0.009 0.000 0.984 791 Q CA 1.755 57.549 55.803 -0.014 0.000 0.846 791 Q CB -0.172 28.559 28.738 -0.012 0.000 0.902 791 Q HN 0.346 nan 8.270 nan 0.000 0.421 792 Q N -0.035 119.756 119.800 -0.016 0.000 2.030 792 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 792 Q C 2.190 178.185 176.000 -0.008 0.000 0.986 792 Q CA 1.679 57.474 55.803 -0.014 0.000 0.843 792 Q CB -0.524 28.204 28.738 -0.017 0.000 0.904 792 Q HN 0.509 nan 8.270 nan 0.000 0.420 793 Q N 0.552 120.351 119.800 -0.002 0.000 2.061 793 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 793 Q C 2.038 178.046 176.000 0.014 0.000 0.984 793 Q CA 1.720 57.530 55.803 0.012 0.000 0.846 793 Q CB -0.446 28.309 28.738 0.028 0.000 0.902 793 Q HN 0.423 nan 8.270 nan 0.000 0.421 794 Q N 0.822 120.635 119.800 0.023 0.000 2.234 794 Q HA -0.093 4.246 4.340 -0.001 0.000 0.206 794 Q C 1.103 177.096 176.000 -0.011 0.000 0.980 794 Q CA 1.328 57.154 55.803 0.037 0.000 0.869 794 Q CB -0.123 28.692 28.738 0.129 0.000 0.912 794 Q HN 0.329 nan 8.270 nan 0.000 0.436 795 N N -0.264 118.429 118.700 -0.011 0.000 2.336 795 N HA -0.002 4.737 4.740 -0.001 0.000 0.189 795 N C -0.389 175.103 175.510 -0.030 0.000 1.113 795 N CA 0.079 53.113 53.050 -0.026 0.000 0.858 795 N CB 0.366 38.841 38.487 -0.020 0.000 0.970 795 N HN 0.322 nan 8.380 nan 0.000 0.471 796 Q N 0.868 120.657 119.800 -0.019 0.000 2.299 796 Q HA 0.270 4.609 4.340 -0.001 0.000 0.246 796 Q C 0.417 176.395 176.000 -0.036 0.000 0.935 796 Q CA -0.285 55.522 55.803 0.007 0.000 0.887 796 Q CB 1.671 30.432 28.738 0.038 0.000 1.223 796 Q HN 0.171 nan 8.270 nan 0.000 0.439 797 L N 0.949 122.136 121.223 -0.061 0.000 2.483 797 L HA 0.154 4.493 4.340 -0.001 0.000 0.275 797 L C 0.071 176.765 176.870 -0.295 0.000 1.220 797 L CA -0.337 54.352 54.840 -0.251 0.000 0.833 797 L CB 0.136 41.921 42.059 -0.456 0.000 1.102 797 L HN 0.217 nan 8.230 nan 0.000 0.490 798 V N 0.013 119.704 119.914 -0.373 0.000 2.581 798 V HA 0.258 4.377 4.120 -0.001 0.000 0.303 798 V C -0.714 175.083 176.094 -0.495 0.000 1.041 798 V CA -0.782 61.310 62.300 -0.347 0.000 0.907 798 V CB 1.428 33.082 31.823 -0.281 0.000 0.994 798 V HN 0.577 nan 8.190 nan 0.000 0.442 799 W N 2.992 124.123 121.300 -0.282 0.000 2.419 799 W HA 0.560 5.219 4.660 -0.002 0.000 0.312 799 W C -0.179 176.119 176.519 -0.368 0.000 1.323 799 W CA -0.112 57.072 57.345 -0.268 0.000 1.293 799 W CB 0.919 30.276 29.460 -0.173 0.000 1.324 799 W HN 0.313 nan 8.180 nan 0.000 0.512 800 V N 3.328 123.235 119.914 -0.011 0.000 2.769 800 V HA 0.326 4.445 4.120 -0.001 0.000 0.312 800 V C 0.090 176.310 176.094 0.211 0.000 1.061 800 V CA -1.164 61.151 62.300 0.025 0.000 0.931 800 V CB 2.041 33.880 31.823 0.028 0.000 1.010 800 V HN 0.442 nan 8.190 nan 0.000 0.433 801 S N 2.642 118.532 115.700 0.316 0.000 2.546 801 S HA 0.086 4.555 4.470 -0.001 0.000 0.290 801 S C 0.068 174.782 174.600 0.190 0.000 1.290 801 S CA 0.012 58.377 58.200 0.275 0.000 1.069 801 S CB 0.212 63.573 63.200 0.268 0.000 0.846 801 S HN 0.760 nan 8.310 nan 0.000 0.495 802 E N 1.062 121.369 120.200 0.178 0.000 2.392 802 E HA 0.450 4.799 4.350 -0.001 0.000 0.256 802 E C 0.790 177.450 176.600 0.101 0.000 1.145 802 E CA 0.479 56.959 56.400 0.133 0.000 0.929 802 E CB 0.474 30.257 29.700 0.140 0.000 0.998 802 E HN 0.884 nan 8.360 nan 0.000 0.442 803 G N 0.000 108.843 108.800 0.072 0.000 5.446 803 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 803 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 803 G CA 0.000 45.131 45.100 0.051 0.000 0.502 803 G HN 0.000 nan 8.290 nan 0.000 0.925