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 2vkx_1_E DATA FIRST_RESID 492 DATA SEQUENCE APLAQADTPS SPSIDQVEPY SSTAQVQFDE PEATGGVPIL KYKAEWRAVG DATA SEQUENCE EEVWHSKWYD AKEASMEGIV TIVGLKPETT YAVRLAALNG KGLGEISAAS DATA SEQUENCE EFKTQPVREP SAPKLEGQRG EDGNSIKVNL IKQDDGGSPI RHYLVRYRAL DATA SEQUENCE SSEWKPEIRL PSGSDHVMLK SLDWNAEYEV YVVAENQQGK SKAAHFVFRT DATA SEQUENCE AAA 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 492 A HA 0.000 nan 4.320 nan 0.000 0.244 492 A C 0.000 177.587 177.584 0.005 0.000 1.274 492 A CA 0.000 52.040 52.037 0.005 0.000 0.836 492 A CB 0.000 19.002 19.000 0.004 0.000 0.831 493 P HA 0.481 nan 4.420 nan 0.000 0.268 493 P C -1.106 176.197 177.300 0.005 0.000 1.204 493 P CA 0.296 63.398 63.100 0.004 0.000 0.768 493 P CB 1.061 32.763 31.700 0.004 0.000 0.842 494 L N 2.183 123.409 121.223 0.005 0.000 2.322 494 L HA 0.684 5.024 4.340 0.000 0.000 0.281 494 L C -0.763 176.111 176.870 0.006 0.000 1.014 494 L CA -0.793 54.050 54.840 0.006 0.000 0.815 494 L CB 1.495 43.557 42.059 0.007 0.000 1.247 494 L HN 0.573 nan 8.230 nan 0.000 0.421 495 A N 6.098 128.921 122.820 0.006 0.000 2.409 495 A HA 0.654 4.974 4.320 0.000 0.000 0.300 495 A C -0.661 176.927 177.584 0.006 0.000 1.273 495 A CA -0.545 51.495 52.037 0.006 0.000 0.774 495 A CB 0.524 19.527 19.000 0.005 0.000 1.144 495 A HN 0.810 nan 8.150 nan 0.000 0.472 496 Q N 1.505 121.309 119.800 0.007 0.000 2.572 496 Q HA 0.916 5.256 4.340 0.000 0.000 0.284 496 Q C -0.352 175.652 176.000 0.006 0.000 1.091 496 Q CA -0.808 54.999 55.803 0.007 0.000 0.840 496 Q CB 1.952 30.695 28.738 0.009 0.000 1.433 496 Q HN 0.890 nan 8.270 nan 0.000 0.471 497 A N -0.064 122.760 122.820 0.006 0.000 2.437 497 A HA 0.334 4.654 4.320 0.000 0.000 0.292 497 A C -0.018 177.569 177.584 0.005 0.000 1.173 497 A CA -0.078 51.962 52.037 0.005 0.000 0.785 497 A CB 1.342 20.344 19.000 0.004 0.000 1.351 497 A HN 0.930 nan 8.150 nan 0.000 0.431 498 D N 0.285 120.687 120.400 0.004 0.000 2.177 498 D HA -0.138 4.503 4.640 0.000 0.000 0.189 498 D C 1.230 177.532 176.300 0.004 0.000 1.002 498 D CA 2.534 56.536 54.000 0.004 0.000 0.845 498 D CB -0.323 40.479 40.800 0.003 0.000 0.960 498 D HN 0.748 nan 8.370 nan 0.000 0.447 499 T N -2.358 112.199 114.554 0.005 0.000 2.816 499 T HA 0.505 4.855 4.350 0.000 0.000 0.282 499 T C -2.392 172.313 174.700 0.007 0.000 0.993 499 T CA -1.590 60.513 62.100 0.006 0.000 0.994 499 T CB 1.042 69.915 68.868 0.008 0.000 1.025 499 T HN -0.115 nan 8.240 nan 0.000 0.529 500 P HA 0.207 nan 4.420 nan 0.000 0.271 500 P C -0.249 177.061 177.300 0.017 0.000 1.233 500 P CA -0.484 62.624 63.100 0.013 0.000 0.789 500 P CB 0.313 32.019 31.700 0.009 0.000 0.951 501 S N -0.412 115.303 115.700 0.025 0.000 2.632 501 S HA 0.398 4.868 4.470 0.000 0.000 0.271 501 S C 0.094 174.712 174.600 0.030 0.000 1.260 501 S CA -0.694 57.520 58.200 0.024 0.000 1.010 501 S CB 0.191 63.408 63.200 0.027 0.000 0.965 501 S HN 0.519 nan 8.310 nan 0.000 0.534 502 S N 1.207 116.917 115.700 0.017 0.000 2.563 502 S HA 0.313 4.783 4.470 0.000 0.000 0.284 502 S C -2.591 172.030 174.600 0.035 0.000 1.331 502 S CA -0.721 57.486 58.200 0.011 0.000 1.047 502 S CB -0.601 62.593 63.200 -0.010 0.000 0.859 502 S HN 0.583 nan 8.310 nan 0.000 0.514 503 P HA 0.407 nan 4.420 nan 0.000 0.277 503 P C -0.898 176.428 177.300 0.043 0.000 1.271 503 P CA -0.755 62.386 63.100 0.069 0.000 0.795 503 P CB 0.609 32.301 31.700 -0.013 0.000 1.101 504 S N 0.269 116.022 115.700 0.089 0.000 2.498 504 S HA 0.448 4.918 4.470 0.000 0.000 0.317 504 S C 0.031 174.685 174.600 0.089 0.000 1.090 504 S CA -0.524 57.715 58.200 0.065 0.000 1.089 504 S CB 0.068 63.300 63.200 0.055 0.000 0.997 504 S HN 0.243 nan 8.310 nan 0.000 0.470 505 I N 3.467 124.069 120.570 0.054 0.000 2.421 505 I HA 0.081 4.251 4.170 0.000 0.000 0.291 505 I C 0.415 176.554 176.117 0.036 0.000 1.089 505 I CA -0.011 61.323 61.300 0.057 0.000 1.354 505 I CB 0.458 38.475 38.000 0.029 0.000 1.413 505 I HN 0.648 nan 8.210 nan 0.000 0.513 506 D N 4.585 125.000 120.400 0.025 0.000 2.301 506 D HA 0.047 4.687 4.640 0.000 0.000 0.206 506 D C 0.521 176.806 176.300 -0.025 0.000 0.979 506 D CA 0.878 54.875 54.000 -0.005 0.000 0.874 506 D CB 0.544 41.330 40.800 -0.023 0.000 0.968 506 D HN 0.493 nan 8.370 nan 0.000 0.510 507 Q N 0.184 119.959 119.800 -0.043 0.000 2.379 507 Q HA 0.477 4.817 4.340 0.000 0.000 0.278 507 Q C -1.168 174.766 176.000 -0.109 0.000 1.068 507 Q CA -0.621 55.139 55.803 -0.073 0.000 0.816 507 Q CB 3.590 32.274 28.738 -0.090 0.000 1.387 507 Q HN -0.203 nan 8.270 nan 0.000 0.413 508 V N 1.664 121.490 119.914 -0.147 0.000 2.498 508 V HA 0.192 4.312 4.120 0.000 0.000 0.283 508 V C -0.717 175.189 176.094 -0.315 0.000 1.015 508 V CA -0.690 61.452 62.300 -0.264 0.000 0.867 508 V CB 1.758 33.424 31.823 -0.261 0.000 1.025 508 V HN 0.653 nan 8.190 nan 0.000 0.441 509 E N 8.295 128.268 120.200 -0.379 0.000 2.081 509 E HA 0.477 4.827 4.350 0.000 0.000 0.281 509 E C -2.625 173.561 176.600 -0.691 0.000 0.986 509 E CA -2.034 54.099 56.400 -0.446 0.000 0.796 509 E CB 1.652 31.109 29.700 -0.406 0.000 1.085 509 E HN 0.405 nan 8.360 nan 0.000 0.398 510 P HA 0.223 nan 4.420 nan 0.000 0.298 510 P C -1.074 175.979 177.300 -0.412 0.000 1.314 510 P CA -0.342 62.477 63.100 -0.468 0.000 0.854 510 P CB 0.935 32.583 31.700 -0.087 0.000 1.019 511 Y N 0.126 120.411 120.300 -0.024 0.000 2.853 511 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 511 Y C 2.451 178.374 175.900 0.039 0.000 1.229 511 Y CA -0.549 57.550 58.100 -0.002 0.000 1.177 511 Y CB 0.454 38.894 38.460 -0.032 0.000 1.435 511 Y HN 0.321 nan 8.280 nan 0.000 0.659 512 S N -0.687 115.147 115.700 0.225 0.000 2.395 512 S HA -0.115 4.355 4.470 0.000 0.000 0.225 512 S C 1.145 175.821 174.600 0.126 0.000 1.027 512 S CA 1.289 59.575 58.200 0.142 0.000 0.965 512 S CB -0.465 62.791 63.200 0.092 0.000 0.812 512 S HN 0.613 nan 8.310 nan 0.000 0.482 513 S N -0.118 115.645 115.700 0.105 0.000 2.817 513 S HA 0.293 4.763 4.470 0.000 0.000 0.262 513 S C 0.354 174.963 174.600 0.015 0.000 1.051 513 S CA 0.090 58.327 58.200 0.061 0.000 1.185 513 S CB 0.250 63.474 63.200 0.040 0.000 1.152 513 S HN 0.729 nan 8.310 nan 0.000 0.653 514 T N -0.801 113.784 114.554 0.052 0.000 2.864 514 T HA 0.901 5.251 4.350 0.000 0.000 0.289 514 T C -0.875 173.797 174.700 -0.046 0.000 1.082 514 T CA -0.580 61.519 62.100 -0.002 0.000 1.009 514 T CB 1.688 70.595 68.868 0.065 0.000 1.234 514 T HN 0.970 nan 8.240 nan 0.000 0.526 515 A N 0.818 123.527 122.820 -0.184 0.000 2.488 515 A HA 0.659 4.979 4.320 0.000 0.000 0.295 515 A C -1.144 176.232 177.584 -0.347 0.000 1.045 515 A CA -0.888 50.911 52.037 -0.396 0.000 0.703 515 A CB 1.519 20.128 19.000 -0.652 0.000 1.271 515 A HN 0.779 nan 8.150 nan 0.000 0.400 516 Q N 1.083 120.664 119.800 -0.365 0.000 2.314 516 Q HA 0.570 4.911 4.340 0.000 0.000 0.259 516 Q C -0.902 174.932 176.000 -0.277 0.000 0.951 516 Q CA -0.648 55.006 55.803 -0.248 0.000 0.909 516 Q CB 2.416 31.066 28.738 -0.146 0.000 1.236 516 Q HN 0.505 nan 8.270 nan 0.000 0.444 517 V N 3.046 122.824 119.914 -0.226 0.000 2.459 517 V HA 0.265 4.386 4.120 0.000 0.000 0.295 517 V C -0.315 175.733 176.094 -0.078 0.000 1.029 517 V CA -0.706 61.498 62.300 -0.161 0.000 0.874 517 V CB 1.633 33.370 31.823 -0.144 0.000 0.985 517 V HN 0.731 nan 8.190 nan 0.000 0.438 518 Q N 4.003 123.754 119.800 -0.082 0.000 2.293 518 Q HA 0.708 5.049 4.340 0.000 0.000 0.261 518 Q C -1.242 174.722 176.000 -0.059 0.000 0.960 518 Q CA -0.426 55.288 55.803 -0.148 0.000 0.882 518 Q CB 2.204 30.848 28.738 -0.156 0.000 1.275 518 Q HN 0.756 nan 8.270 nan 0.000 0.445 519 F N -0.967 118.880 119.950 -0.172 0.000 2.685 519 F HA 0.550 5.077 4.527 0.000 0.000 0.315 519 F C -1.106 174.618 175.800 -0.128 0.000 1.126 519 F CA -1.295 56.612 58.000 -0.154 0.000 0.950 519 F CB 1.277 40.151 39.000 -0.210 0.000 1.360 519 F HN 0.194 nan 8.300 nan 0.000 0.469 520 D N 1.154 121.625 120.400 0.118 0.000 2.168 520 D HA 0.219 4.860 4.640 0.000 0.000 0.246 520 D C -0.794 175.648 176.300 0.237 0.000 1.050 520 D CA -0.271 53.772 54.000 0.072 0.000 0.857 520 D CB 1.921 42.755 40.800 0.057 0.000 1.169 520 D HN 0.595 nan 8.370 nan 0.000 0.453 521 E N 1.850 122.169 120.200 0.199 0.000 2.452 521 E HA 0.094 4.444 4.350 0.000 0.000 0.261 521 E C -2.214 174.514 176.600 0.213 0.000 0.987 521 E CA -0.794 55.790 56.400 0.307 0.000 0.926 521 E CB 0.062 29.900 29.700 0.230 0.000 0.934 521 E HN 0.057 nan 8.360 nan 0.000 0.452 522 P HA -0.168 nan 4.420 nan 0.000 0.261 522 P C 0.128 177.481 177.300 0.088 0.000 1.158 522 P CA 0.588 63.767 63.100 0.132 0.000 0.758 522 P CB 0.524 32.292 31.700 0.113 0.000 0.763 523 E N 2.483 122.723 120.200 0.066 0.000 2.023 523 E HA -0.161 4.189 4.350 0.000 0.000 0.196 523 E C 0.569 177.192 176.600 0.039 0.000 1.003 523 E CA 1.248 57.676 56.400 0.047 0.000 0.809 523 E CB -0.084 29.638 29.700 0.036 0.000 0.755 523 E HN 0.521 nan 8.360 nan 0.000 0.449 524 A N 1.075 123.917 122.820 0.035 0.000 2.366 524 A HA 0.180 4.501 4.320 0.000 0.000 0.322 524 A C 0.896 178.498 177.584 0.030 0.000 1.397 524 A CA -0.243 51.810 52.037 0.028 0.000 0.984 524 A CB 0.177 19.189 19.000 0.021 0.000 1.149 524 A HN 0.273 nan 8.150 nan 0.000 0.540 525 T N -0.812 113.759 114.554 0.030 0.000 3.035 525 T HA 0.350 4.701 4.350 0.000 0.000 0.259 525 T C 1.376 176.085 174.700 0.016 0.000 1.078 525 T CA 1.029 63.145 62.100 0.027 0.000 1.132 525 T CB -0.032 68.855 68.868 0.030 0.000 0.900 525 T HN 2.095 nan 8.240 nan 0.000 0.480 526 G N 0.901 109.710 108.800 0.014 0.000 2.130 526 G HA2 0.195 4.155 3.960 0.000 0.000 0.216 526 G HA3 0.195 4.155 3.960 0.000 0.000 0.216 526 G C 0.940 175.845 174.900 0.008 0.000 0.999 526 G CA 0.184 45.289 45.100 0.010 0.000 0.686 526 G HN 1.674 nan 8.290 nan 0.000 0.515 527 G N -2.309 106.497 108.800 0.011 0.000 2.249 527 G HA2 0.083 4.043 3.960 0.000 0.000 0.273 527 G HA3 0.083 4.043 3.960 0.000 0.000 0.273 527 G C 0.227 175.131 174.900 0.007 0.000 1.036 527 G CA 0.820 45.925 45.100 0.009 0.000 0.824 527 G HN 1.728 nan 8.290 nan 0.000 0.504 528 V N -0.568 119.350 119.914 0.007 0.000 3.049 528 V HA 0.603 4.724 4.120 0.000 0.000 0.309 528 V C -2.241 173.855 176.094 0.003 0.000 1.148 528 V CA -1.745 60.557 62.300 0.003 0.000 0.990 528 V CB 2.504 34.326 31.823 -0.001 0.000 1.039 528 V HN 0.106 nan 8.190 nan 0.000 0.430 529 P HA 0.379 nan 4.420 nan 0.000 0.276 529 P C -0.713 176.578 177.300 -0.016 0.000 1.230 529 P CA -0.304 62.797 63.100 0.002 0.000 0.776 529 P CB 0.346 32.048 31.700 0.004 0.000 0.888 530 I N 3.010 123.565 120.570 -0.025 0.000 2.556 530 I HA -0.029 4.141 4.170 0.000 0.000 0.284 530 I C 1.499 177.559 176.117 -0.095 0.000 1.114 530 I CA 0.650 61.892 61.300 -0.096 0.000 1.418 530 I CB -0.031 37.867 38.000 -0.169 0.000 1.394 530 I HN 0.358 nan 8.210 nan 0.000 0.552 531 L N 4.908 126.071 121.223 -0.100 0.000 2.200 531 L HA 0.192 4.532 4.340 0.000 0.000 0.200 531 L C 0.762 177.608 176.870 -0.039 0.000 1.072 531 L CA 0.652 55.460 54.840 -0.053 0.000 0.787 531 L CB -0.335 41.698 42.059 -0.043 0.000 0.957 531 L HN 0.476 nan 8.230 nan 0.000 0.459 532 K N -1.034 119.329 120.400 -0.062 0.000 2.469 532 K HA 0.490 4.810 4.320 0.000 0.000 0.268 532 K C -1.776 174.776 176.600 -0.081 0.000 1.027 532 K CA -0.631 55.703 56.287 0.079 0.000 0.893 532 K CB 1.985 34.678 32.500 0.322 0.000 1.460 532 K HN -0.294 nan 8.250 nan 0.000 0.449 533 Y N 0.373 120.844 120.300 0.285 0.000 2.373 533 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 533 Y C -0.008 175.904 175.900 0.019 0.000 0.979 533 Y CA -0.674 57.477 58.100 0.086 0.000 1.080 533 Y CB 2.187 40.620 38.460 -0.044 0.000 1.190 533 Y HN 0.314 nan 8.280 nan 0.000 0.446 534 K N 2.688 122.995 120.400 -0.154 0.000 2.213 534 K HA 0.849 5.169 4.320 0.000 0.000 0.270 534 K C -1.022 175.451 176.600 -0.212 0.000 1.002 534 K CA -0.450 55.498 56.287 -0.565 0.000 0.868 534 K CB 0.748 32.556 32.500 -1.152 0.000 1.093 534 K HN 0.781 nan 8.250 nan 0.000 0.454 535 A N 4.456 127.275 122.820 -0.002 0.000 2.330 535 A HA 0.436 4.757 4.320 0.000 0.000 0.327 535 A C -1.131 176.616 177.584 0.272 0.000 1.155 535 A CA -0.681 51.443 52.037 0.144 0.000 0.803 535 A CB 0.836 20.000 19.000 0.274 0.000 1.208 535 A HN 0.842 nan 8.150 nan 0.000 0.477 536 E N 0.908 121.247 120.200 0.232 0.000 2.234 536 E HA 0.519 4.869 4.350 0.000 0.000 0.266 536 E C -1.442 175.541 176.600 0.639 0.000 0.877 536 E CA -0.340 56.203 56.400 0.238 0.000 0.758 536 E CB 1.915 31.517 29.700 -0.163 0.000 1.170 536 E HN 0.731 nan 8.360 nan 0.000 0.415 537 W N 1.840 123.452 121.300 0.519 0.000 3.062 537 W HA 0.701 5.361 4.660 0.000 0.000 0.336 537 W C -1.210 175.532 176.519 0.372 0.000 1.224 537 W CA -1.057 56.593 57.345 0.508 0.000 1.159 537 W CB 1.035 30.690 29.460 0.326 0.000 1.454 537 W HN 0.563 nan 8.180 nan 0.000 0.569 538 R N 1.143 121.809 120.500 0.276 0.000 2.687 538 R HA 0.710 5.051 4.340 0.000 0.000 0.265 538 R C -1.441 174.924 176.300 0.108 0.000 1.048 538 R CA -0.792 55.318 56.100 0.017 0.000 0.884 538 R CB 0.905 30.894 30.300 -0.518 0.000 1.258 538 R HN 1.058 nan 8.270 nan 0.000 0.469 539 A N 2.309 125.159 122.820 0.050 0.000 2.492 539 A HA 0.340 4.660 4.320 0.000 0.000 0.254 539 A C 0.344 177.752 177.584 -0.292 0.000 1.091 539 A CA -0.430 51.428 52.037 -0.298 0.000 0.768 539 A CB 0.397 19.222 19.000 -0.291 0.000 1.028 539 A HN 0.507 nan 8.150 nan 0.000 0.498 540 V N 3.172 122.895 119.914 -0.319 0.000 2.644 540 V HA 0.328 4.448 4.120 0.000 0.000 0.305 540 V C 1.625 177.586 176.094 -0.222 0.000 1.053 540 V CA 2.293 64.444 62.300 -0.249 0.000 1.186 540 V CB 0.285 31.983 31.823 -0.209 0.000 0.895 540 V HN 1.858 nan 8.190 nan 0.000 0.490 541 G N 3.948 112.628 108.800 -0.201 0.000 2.376 541 G HA2 -0.144 3.816 3.960 0.000 0.000 0.208 541 G HA3 -0.144 3.816 3.960 0.000 0.000 0.208 541 G C 0.157 174.953 174.900 -0.174 0.000 1.032 541 G CA -0.124 44.878 45.100 -0.164 0.000 0.641 541 G HN 0.591 nan 8.290 nan 0.000 0.503 542 E N 0.937 121.008 120.200 -0.215 0.000 2.371 542 E HA 0.422 4.773 4.350 0.000 0.000 0.257 542 E C 0.946 177.381 176.600 -0.275 0.000 1.134 542 E CA 0.162 56.429 56.400 -0.222 0.000 0.919 542 E CB 0.759 30.315 29.700 -0.240 0.000 1.025 542 E HN 0.671 nan 8.360 nan 0.000 0.438 543 E N -0.299 119.757 120.200 -0.240 0.000 2.413 543 E HA 0.109 4.459 4.350 0.000 0.000 0.203 543 E C 0.023 176.467 176.600 -0.261 0.000 0.957 543 E CA 0.071 56.337 56.400 -0.224 0.000 0.950 543 E CB 0.772 30.397 29.700 -0.126 0.000 0.957 543 E HN 0.075 nan 8.360 nan 0.000 0.497 544 V N 1.549 121.295 119.914 -0.280 0.000 2.532 544 V HA 0.193 4.313 4.120 0.000 0.000 0.295 544 V C -0.791 175.074 176.094 -0.381 0.000 1.041 544 V CA -0.695 61.462 62.300 -0.239 0.000 0.926 544 V CB 0.746 32.452 31.823 -0.196 0.000 0.992 544 V HN 0.135 nan 8.190 nan 0.000 0.457 545 W N 2.653 123.791 121.300 -0.270 0.000 2.376 545 W HA 0.508 5.168 4.660 0.000 0.000 0.322 545 W C 0.540 176.768 176.519 -0.486 0.000 1.160 545 W CA -0.311 56.835 57.345 -0.332 0.000 1.218 545 W CB 0.393 29.726 29.460 -0.212 0.000 1.205 545 W HN 0.529 nan 8.180 nan 0.000 0.559 546 H N 0.851 119.669 119.070 -0.420 0.000 2.509 546 H HA 0.584 5.141 4.556 0.000 0.000 0.359 546 H C 0.191 175.002 175.328 -0.861 0.000 1.253 546 H CA 0.096 55.708 56.048 -0.727 0.000 1.373 546 H CB 1.635 30.665 29.762 -1.220 0.000 1.555 546 H HN 0.432 nan 8.280 nan 0.000 0.586 547 S N 0.342 115.737 115.700 -0.509 0.000 2.643 547 S HA 0.614 5.084 4.470 0.000 0.000 0.270 547 S C -1.113 173.582 174.600 0.159 0.000 1.166 547 S CA -1.047 57.046 58.200 -0.178 0.000 0.815 547 S CB 3.179 66.295 63.200 -0.141 0.000 1.139 547 S HN 0.531 nan 8.310 nan 0.000 0.472 548 K N -0.504 120.023 120.400 0.211 0.000 2.589 548 K HA 0.519 4.839 4.320 0.000 0.000 0.265 548 K C -2.507 174.017 176.600 -0.128 0.000 0.935 548 K CA -0.296 56.056 56.287 0.107 0.000 0.850 548 K CB 0.868 33.482 32.500 0.191 0.000 1.372 548 K HN 0.735 nan 8.250 nan 0.000 0.420 549 W N 3.265 124.488 121.300 -0.127 0.000 2.381 549 W HA 0.492 5.153 4.660 0.000 0.000 0.329 549 W C -0.564 175.787 176.519 -0.279 0.000 1.157 549 W CA 0.141 57.444 57.345 -0.072 0.000 1.240 549 W CB 0.915 30.361 29.460 -0.023 0.000 1.199 549 W HN 0.353 nan 8.180 nan 0.000 0.579 550 Y N 1.269 121.782 120.300 0.354 0.000 2.373 550 Y HA 0.144 4.695 4.550 0.000 0.000 0.336 550 Y C -0.060 176.017 175.900 0.296 0.000 0.979 550 Y CA -1.362 56.902 58.100 0.273 0.000 1.080 550 Y CB 1.442 40.038 38.460 0.227 0.000 1.190 550 Y HN 0.308 nan 8.280 nan 0.000 0.446 551 D N 1.946 122.555 120.400 0.347 0.000 2.458 551 D HA 0.213 4.853 4.640 0.000 0.000 0.243 551 D C 0.923 177.416 176.300 0.322 0.000 1.146 551 D CA 0.664 54.817 54.000 0.255 0.000 0.877 551 D CB 1.435 42.338 40.800 0.172 0.000 1.176 551 D HN 0.692 nan 8.370 nan 0.000 0.461 552 A N 4.747 127.724 122.820 0.261 0.000 1.902 552 A HA -0.177 4.143 4.320 0.000 0.000 0.217 552 A C 2.003 179.756 177.584 0.281 0.000 1.181 552 A CA 1.518 53.753 52.037 0.329 0.000 0.623 552 A CB -0.467 18.579 19.000 0.076 0.000 0.818 552 A HN 0.707 nan 8.150 nan 0.000 0.443 553 K N -0.449 120.053 120.400 0.170 0.000 2.057 553 K HA -0.180 4.140 4.320 0.000 0.000 0.207 553 K C 2.058 178.731 176.600 0.121 0.000 1.049 553 K CA 1.640 58.002 56.287 0.124 0.000 0.931 553 K CB -0.158 32.391 32.500 0.082 0.000 0.714 553 K HN 0.603 nan 8.250 nan 0.000 0.440 554 E N -0.528 119.754 120.200 0.136 0.000 2.204 554 E HA -0.148 4.202 4.350 0.000 0.000 0.194 554 E C 1.552 178.224 176.600 0.120 0.000 0.989 554 E CA 0.758 57.228 56.400 0.117 0.000 0.824 554 E CB 0.047 29.824 29.700 0.129 0.000 0.756 554 E HN 0.429 nan 8.360 nan 0.000 0.477 555 A N 0.057 122.984 122.820 0.178 0.000 1.930 555 A HA -0.062 4.258 4.320 0.000 0.000 0.215 555 A C 2.207 179.806 177.584 0.025 0.000 1.176 555 A CA 1.243 53.364 52.037 0.140 0.000 0.632 555 A CB -0.303 18.876 19.000 0.299 0.000 0.819 555 A HN 0.230 nan 8.150 nan 0.000 0.445 556 S N -1.089 114.656 115.700 0.074 0.000 2.428 556 S HA -0.017 4.453 4.470 0.000 0.000 0.230 556 S C 1.971 176.560 174.600 -0.019 0.000 1.014 556 S CA 1.278 59.481 58.200 0.005 0.000 0.957 556 S CB -0.373 62.867 63.200 0.067 0.000 0.784 556 S HN 0.547 nan 8.310 nan 0.000 0.499 557 M N 0.327 119.933 119.600 0.010 0.000 2.334 557 M HA 0.053 4.534 4.480 0.000 0.000 0.266 557 M C 2.069 178.358 176.300 -0.017 0.000 1.082 557 M CA 1.021 56.322 55.300 0.001 0.000 1.141 557 M CB -0.091 32.520 32.600 0.019 0.000 1.380 557 M HN 0.307 nan 8.290 nan 0.000 0.440 558 E N -0.532 119.656 120.200 -0.019 0.000 2.086 558 E HA -0.003 4.347 4.350 0.000 0.000 0.190 558 E C 1.531 178.083 176.600 -0.080 0.000 0.975 558 E CA 0.908 57.288 56.400 -0.034 0.000 0.813 558 E CB 0.237 29.927 29.700 -0.017 0.000 0.768 558 E HN 0.628 nan 8.360 nan 0.000 0.457 559 G N 0.750 109.472 108.800 -0.130 0.000 2.284 559 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 559 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 559 G C 0.216 174.923 174.900 -0.321 0.000 1.009 559 G CA 0.321 45.291 45.100 -0.217 0.000 0.625 559 G HN 0.220 nan 8.290 nan 0.000 0.501 560 I N -0.862 119.578 120.570 -0.217 0.000 3.145 560 I HA 0.897 5.067 4.170 0.000 0.000 0.313 560 I C 0.044 176.084 176.117 -0.127 0.000 1.122 560 I CA -2.015 59.167 61.300 -0.196 0.000 0.987 560 I CB 1.777 39.688 38.000 -0.147 0.000 1.236 560 I HN 0.849 nan 8.210 nan 0.000 0.453 561 V N -1.230 118.594 119.914 -0.149 0.000 2.604 561 V HA 0.810 4.930 4.120 0.000 0.000 0.305 561 V C -0.433 175.448 176.094 -0.356 0.000 1.043 561 V CA -0.238 61.844 62.300 -0.363 0.000 0.888 561 V CB 1.187 32.564 31.823 -0.743 0.000 0.995 561 V HN 0.872 nan 8.190 nan 0.000 0.429 562 T N 6.920 121.318 114.554 -0.259 0.000 2.771 562 T HA 0.635 4.985 4.350 0.000 0.000 0.281 562 T C 0.070 174.680 174.700 -0.149 0.000 0.982 562 T CA -0.179 61.821 62.100 -0.167 0.000 0.978 562 T CB 0.936 69.773 68.868 -0.052 0.000 0.930 562 T HN 0.943 nan 8.240 nan 0.000 0.447 563 I N 1.878 122.272 120.570 -0.294 0.000 2.440 563 I HA 0.807 4.977 4.170 0.000 0.000 0.294 563 I C 0.085 175.965 176.117 -0.395 0.000 0.995 563 I CA -1.017 59.994 61.300 -0.482 0.000 1.306 563 I CB 1.011 38.488 38.000 -0.872 0.000 1.407 563 I HN 0.398 nan 8.210 nan 0.000 0.501 564 V N 1.613 121.312 119.914 -0.358 0.000 3.181 564 V HA 0.927 5.048 4.120 0.000 0.000 0.314 564 V C 0.729 176.736 176.094 -0.145 0.000 1.173 564 V CA -0.261 61.925 62.300 -0.189 0.000 1.052 564 V CB 0.801 32.578 31.823 -0.076 0.000 1.123 564 V HN 1.372 nan 8.190 nan 0.000 0.454 565 G N 0.507 109.273 108.800 -0.057 0.000 2.246 565 G HA2 -0.162 3.799 3.960 0.000 0.000 0.273 565 G HA3 -0.162 3.799 3.960 0.000 0.000 0.273 565 G C -0.460 174.449 174.900 0.015 0.000 1.055 565 G CA 0.610 45.709 45.100 -0.000 0.000 0.851 565 G HN 0.960 nan 8.290 nan 0.000 0.500 566 L N -1.124 120.080 121.223 -0.032 0.000 2.352 566 L HA 0.626 4.967 4.340 0.000 0.000 0.269 566 L C 0.794 177.735 176.870 0.119 0.000 1.034 566 L CA -1.057 53.767 54.840 -0.028 0.000 0.806 566 L CB 1.241 43.159 42.059 -0.234 0.000 1.244 566 L HN 0.022 nan 8.230 nan 0.000 0.447 567 K N 1.363 121.929 120.400 0.276 0.000 2.110 567 K HA 0.437 4.757 4.320 0.000 0.000 0.263 567 K C -2.437 174.293 176.600 0.217 0.000 0.975 567 K CA -1.714 54.701 56.287 0.213 0.000 0.895 567 K CB 1.178 33.796 32.500 0.196 0.000 1.060 567 K HN 0.203 nan 8.250 nan 0.000 0.448 568 P HA -0.042 nan 4.420 nan 0.000 0.271 568 P C -0.809 176.557 177.300 0.110 0.000 1.233 568 P CA 0.050 63.224 63.100 0.123 0.000 0.789 568 P CB 0.302 32.051 31.700 0.081 0.000 0.951 569 E N -1.999 118.259 120.200 0.097 0.000 2.325 569 E HA -0.213 4.137 4.350 0.000 0.000 0.232 569 E C -0.618 175.996 176.600 0.023 0.000 1.276 569 E CA 0.814 57.250 56.400 0.060 0.000 0.717 569 E CB -1.582 28.138 29.700 0.034 0.000 1.192 569 E HN 0.394 nan 8.360 nan 0.000 0.380 570 T N 0.191 114.772 114.554 0.045 0.000 2.829 570 T HA 0.317 4.667 4.350 0.000 0.000 0.280 570 T C 0.032 174.573 174.700 -0.266 0.000 0.999 570 T CA -0.632 61.386 62.100 -0.137 0.000 0.983 570 T CB 1.828 70.577 68.868 -0.198 0.000 0.968 570 T HN -0.107 nan 8.240 nan 0.000 0.446 571 T N 3.610 117.925 114.554 -0.399 0.000 2.780 571 T HA 0.493 4.843 4.350 0.000 0.000 0.294 571 T C -0.918 173.390 174.700 -0.654 0.000 0.949 571 T CA -0.086 61.778 62.100 -0.394 0.000 1.074 571 T CB -0.016 68.706 68.868 -0.243 0.000 0.910 571 T HN 0.399 nan 8.240 nan 0.000 0.501 572 Y N 0.576 120.521 120.300 -0.592 0.000 2.633 572 Y HA 0.681 5.232 4.550 0.000 0.000 0.339 572 Y C 0.157 175.794 175.900 -0.439 0.000 1.045 572 Y CA -1.327 56.446 58.100 -0.545 0.000 1.098 572 Y CB 1.706 39.763 38.460 -0.672 0.000 1.296 572 Y HN 0.714 nan 8.280 nan 0.000 0.494 573 A N 0.860 123.726 122.820 0.077 0.000 2.374 573 A HA 0.853 5.173 4.320 0.000 0.000 0.317 573 A C -1.670 176.236 177.584 0.536 0.000 1.094 573 A CA -0.775 51.402 52.037 0.234 0.000 0.765 573 A CB 1.765 20.847 19.000 0.137 0.000 1.268 573 A HN 0.654 nan 8.150 nan 0.000 0.438 574 V N 2.174 122.432 119.914 0.573 0.000 3.012 574 V HA 0.907 5.027 4.120 0.000 0.000 0.307 574 V C -1.269 175.014 176.094 0.316 0.000 1.166 574 V CA -0.664 61.973 62.300 0.561 0.000 0.974 574 V CB 2.191 34.309 31.823 0.491 0.000 1.040 574 V HN 1.316 nan 8.190 nan 0.000 0.428 575 R N 4.997 125.590 120.500 0.156 0.000 2.739 575 R HA 0.781 5.121 4.340 0.000 0.000 0.271 575 R C -2.179 174.060 176.300 -0.101 0.000 1.010 575 R CA -0.976 55.100 56.100 -0.040 0.000 0.897 575 R CB 2.056 32.228 30.300 -0.214 0.000 1.236 575 R HN 0.613 nan 8.270 nan 0.000 0.466 576 L N 0.733 121.868 121.223 -0.147 0.000 2.341 576 L HA 0.901 5.242 4.340 0.000 0.000 0.267 576 L C -0.759 176.014 176.870 -0.163 0.000 1.009 576 L CA -1.068 53.654 54.840 -0.198 0.000 0.819 576 L CB 2.333 44.177 42.059 -0.359 0.000 1.323 576 L HN 0.977 nan 8.230 nan 0.000 0.425 577 A N 1.459 124.199 122.820 -0.133 0.000 2.515 577 A HA 0.908 5.228 4.320 0.000 0.000 0.298 577 A C -1.191 176.395 177.584 0.003 0.000 1.059 577 A CA -0.437 51.550 52.037 -0.082 0.000 0.698 577 A CB 1.852 20.772 19.000 -0.133 0.000 1.289 577 A HN 0.718 nan 8.150 nan 0.000 0.404 578 A N 0.941 123.776 122.820 0.024 0.000 2.325 578 A HA 0.785 5.105 4.320 0.000 0.000 0.333 578 A C -0.807 176.751 177.584 -0.042 0.000 1.155 578 A CA -0.472 51.532 52.037 -0.054 0.000 0.814 578 A CB 0.961 19.940 19.000 -0.035 0.000 1.206 578 A HN 1.792 nan 8.150 nan 0.000 0.482 579 L N 2.595 123.782 121.223 -0.060 0.000 2.362 579 L HA 0.652 4.992 4.340 0.000 0.000 0.275 579 L C -0.599 176.253 176.870 -0.030 0.000 0.998 579 L CA -0.578 54.285 54.840 0.037 0.000 0.820 579 L CB 1.701 43.894 42.059 0.223 0.000 1.270 579 L HN 0.974 nan 8.230 nan 0.000 0.415 580 N N 2.653 121.344 118.700 -0.015 0.000 3.201 580 N HA 0.453 5.193 4.740 0.000 0.000 0.344 580 N C 0.705 176.204 175.510 -0.019 0.000 1.465 580 N CA -0.212 52.823 53.050 -0.025 0.000 0.731 580 N CB 0.470 38.945 38.487 -0.020 0.000 1.677 580 N HN 0.487 nan 8.380 nan 0.000 0.631 581 G N -0.485 108.304 108.800 -0.019 0.000 2.432 581 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 581 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 581 G C 0.903 175.795 174.900 -0.014 0.000 1.135 581 G CA 0.779 45.867 45.100 -0.020 0.000 0.767 581 G HN 0.507 nan 8.290 nan 0.000 0.550 582 K N 0.112 120.508 120.400 -0.008 0.000 2.486 582 K HA 0.370 4.690 4.320 0.000 0.000 0.194 582 K C 1.093 177.693 176.600 0.001 0.000 1.033 582 K CA 0.557 56.841 56.287 -0.004 0.000 1.004 582 K CB 0.112 32.611 32.500 -0.001 0.000 0.798 582 K HN 0.506 nan 8.250 nan 0.000 0.495 583 G N -0.265 108.537 108.800 0.004 0.000 2.343 583 G HA2 -0.069 3.891 3.960 0.000 0.000 0.562 583 G HA3 -0.069 3.891 3.960 0.000 0.000 0.562 583 G C -2.009 172.915 174.900 0.040 0.000 1.269 583 G CA -0.879 44.233 45.100 0.019 0.000 1.011 583 G HN 0.047 nan 8.290 nan 0.000 0.498 584 L N 1.723 122.985 121.223 0.065 0.000 2.305 584 L HA 0.706 5.047 4.340 0.000 0.000 0.281 584 L C 1.297 178.189 176.870 0.036 0.000 1.085 584 L CA 0.986 55.877 54.840 0.085 0.000 0.813 584 L CB 0.789 42.931 42.059 0.139 0.000 1.157 584 L HN 1.389 nan 8.230 nan 0.000 0.436 585 G N 2.922 111.734 108.800 0.020 0.000 2.516 585 G HA2 0.231 4.192 3.960 0.000 0.000 0.276 585 G HA3 0.231 4.192 3.960 0.000 0.000 0.276 585 G C -0.668 174.223 174.900 -0.015 0.000 1.390 585 G CA -0.481 44.621 45.100 0.003 0.000 1.050 585 G HN 0.675 nan 8.290 nan 0.000 0.519 586 E N -0.915 119.274 120.200 -0.018 0.000 2.373 586 E HA 0.268 4.619 4.350 0.000 0.000 0.267 586 E C 0.201 176.767 176.600 -0.055 0.000 1.032 586 E CA -0.506 55.873 56.400 -0.034 0.000 0.889 586 E CB 0.492 30.178 29.700 -0.022 0.000 0.984 586 E HN 0.318 nan 8.360 nan 0.000 0.425 587 I N 1.970 122.487 120.570 -0.089 0.000 2.575 587 I HA 0.236 4.406 4.170 0.000 0.000 0.285 587 I C 0.655 176.712 176.117 -0.099 0.000 1.085 587 I CA -0.560 60.663 61.300 -0.128 0.000 1.403 587 I CB 0.617 38.490 38.000 -0.211 0.000 1.409 587 I HN 0.442 nan 8.210 nan 0.000 0.557 588 S N 4.097 119.740 115.700 -0.095 0.000 2.626 588 S HA 0.706 5.176 4.470 0.000 0.000 0.257 588 S C 0.425 174.993 174.600 -0.054 0.000 1.288 588 S CA -0.397 57.768 58.200 -0.058 0.000 0.980 588 S CB 0.380 63.550 63.200 -0.051 0.000 0.975 588 S HN 1.120 nan 8.310 nan 0.000 0.577 589 A N 0.359 123.170 122.820 -0.016 0.000 2.366 589 A HA 0.626 4.947 4.320 0.000 0.000 0.249 589 A C 0.604 178.207 177.584 0.031 0.000 1.084 589 A CA -0.212 51.830 52.037 0.009 0.000 0.794 589 A CB -0.628 18.388 19.000 0.026 0.000 1.034 589 A HN 1.553 nan 8.150 nan 0.000 0.491 590 A N 1.086 123.955 122.820 0.082 0.000 2.331 590 A HA 0.570 4.890 4.320 0.000 0.000 0.283 590 A C 0.412 178.092 177.584 0.161 0.000 1.142 590 A CA -0.176 51.959 52.037 0.163 0.000 0.812 590 A CB 0.062 19.247 19.000 0.309 0.000 1.074 590 A HN 0.811 nan 8.150 nan 0.000 0.497 591 S N 1.224 117.039 115.700 0.191 0.000 2.489 591 S HA 0.383 4.853 4.470 0.000 0.000 0.291 591 S C -0.226 174.531 174.600 0.262 0.000 1.151 591 S CA -0.489 57.824 58.200 0.187 0.000 1.082 591 S CB 1.181 64.478 63.200 0.161 0.000 1.019 591 S HN 0.770 nan 8.310 nan 0.000 0.492 592 E N 2.018 122.342 120.200 0.208 0.000 2.179 592 E HA 0.627 4.978 4.350 0.000 0.000 0.275 592 E C -1.224 175.523 176.600 0.245 0.000 0.945 592 E CA -0.633 55.870 56.400 0.173 0.000 0.792 592 E CB 0.829 30.574 29.700 0.074 0.000 1.125 592 E HN 0.555 nan 8.360 nan 0.000 0.397 593 F N 1.091 121.097 119.950 0.094 0.000 2.685 593 F HA 0.598 5.125 4.527 0.000 0.000 0.315 593 F C -1.569 174.293 175.800 0.104 0.000 1.126 593 F CA -1.192 56.853 58.000 0.074 0.000 0.950 593 F CB 1.267 40.297 39.000 0.050 0.000 1.360 593 F HN 0.192 nan 8.300 nan 0.000 0.469 594 K N 1.583 122.123 120.400 0.234 0.000 2.426 594 K HA 0.480 4.800 4.320 0.000 0.000 0.254 594 K C -0.806 175.965 176.600 0.286 0.000 0.936 594 K CA -0.578 55.788 56.287 0.132 0.000 0.801 594 K CB 1.928 34.462 32.500 0.057 0.000 1.139 594 K HN 0.975 nan 8.250 nan 0.000 0.424 595 T N 0.600 115.337 114.554 0.305 0.000 2.813 595 T HA 0.148 4.498 4.350 0.000 0.000 0.297 595 T C 0.307 175.110 174.700 0.171 0.000 1.036 595 T CA -0.555 61.716 62.100 0.284 0.000 1.044 595 T CB 0.839 69.895 68.868 0.314 0.000 0.993 595 T HN 0.553 nan 8.240 nan 0.000 0.535 596 Q N 1.554 121.443 119.800 0.148 0.000 2.260 596 Q HA 0.373 4.713 4.340 0.000 0.000 0.238 596 Q C -2.251 173.807 176.000 0.097 0.000 0.948 596 Q CA -2.164 53.707 55.803 0.112 0.000 0.895 596 Q CB 0.718 29.527 28.738 0.119 0.000 1.218 596 Q HN 0.540 nan 8.270 nan 0.000 0.470 597 P HA 0.027 nan 4.420 nan 0.000 0.279 597 P C -0.476 176.854 177.300 0.050 0.000 1.239 597 P CA -0.282 62.852 63.100 0.056 0.000 0.789 597 P CB 0.906 32.631 31.700 0.042 0.000 0.933 598 V N 1.145 121.084 119.914 0.041 0.000 2.811 598 V HA 0.500 4.620 4.120 0.000 0.000 0.302 598 V C 0.390 176.497 176.094 0.021 0.000 1.063 598 V CA -0.090 62.227 62.300 0.030 0.000 1.088 598 V CB 0.217 32.053 31.823 0.021 0.000 0.982 598 V HN 0.625 nan 8.190 nan 0.000 0.485 599 R N 2.122 122.630 120.500 0.014 0.000 2.950 599 R HA 0.521 4.861 4.340 0.000 0.000 0.253 599 R C -0.350 175.951 176.300 0.001 0.000 1.168 599 R CA -0.600 55.506 56.100 0.011 0.000 1.014 599 R CB 1.334 31.643 30.300 0.016 0.000 1.228 599 R HN 0.882 nan 8.270 nan 0.000 0.487 600 E N 1.808 122.009 120.200 0.002 0.000 2.383 600 E HA 0.224 4.574 4.350 0.000 0.000 0.264 600 E C -2.111 174.488 176.600 -0.003 0.000 1.050 600 E CA -1.674 54.724 56.400 -0.003 0.000 0.896 600 E CB 0.315 30.016 29.700 0.002 0.000 0.982 600 E HN 0.415 nan 8.360 nan 0.000 0.424 601 P HA -0.012 nan 4.420 nan 0.000 0.271 601 P C -0.648 176.660 177.300 0.013 0.000 1.233 601 P CA -0.028 63.067 63.100 -0.008 0.000 0.789 601 P CB 0.599 32.283 31.700 -0.027 0.000 0.951 602 S N -0.404 115.309 115.700 0.022 0.000 2.693 602 S HA 0.591 5.061 4.470 0.000 0.000 0.276 602 S C 0.036 174.672 174.600 0.061 0.000 1.192 602 S CA -0.509 57.713 58.200 0.037 0.000 0.994 602 S CB 0.700 63.919 63.200 0.032 0.000 1.012 602 S HN 0.575 nan 8.310 nan 0.000 0.550 603 A N 2.664 125.526 122.820 0.071 0.000 2.351 603 A HA 0.598 4.918 4.320 0.000 0.000 0.257 603 A C -2.104 175.539 177.584 0.097 0.000 1.087 603 A CA -1.304 50.792 52.037 0.098 0.000 0.798 603 A CB -0.412 18.648 19.000 0.101 0.000 1.033 603 A HN 0.537 nan 8.150 nan 0.000 0.488 604 P HA 0.253 nan 4.420 nan 0.000 0.279 604 P C -0.804 176.514 177.300 0.030 0.000 1.282 604 P CA -0.414 62.729 63.100 0.072 0.000 0.788 604 P CB 0.733 32.455 31.700 0.036 0.000 1.139 605 K N 0.207 120.603 120.400 -0.007 0.000 2.182 605 K HA 0.492 4.813 4.320 0.000 0.000 0.262 605 K C -0.528 176.032 176.600 -0.067 0.000 0.957 605 K CA -0.741 55.539 56.287 -0.012 0.000 0.842 605 K CB 0.768 33.264 32.500 -0.008 0.000 1.099 605 K HN 0.405 nan 8.250 nan 0.000 0.438 606 L N 2.721 123.901 121.223 -0.072 0.000 2.295 606 L HA 0.416 4.756 4.340 0.000 0.000 0.285 606 L C -0.097 176.603 176.870 -0.283 0.000 1.035 606 L CA -0.532 54.183 54.840 -0.209 0.000 0.806 606 L CB 1.446 43.372 42.059 -0.222 0.000 1.214 606 L HN 0.644 nan 8.230 nan 0.000 0.426 607 E N 1.911 121.877 120.200 -0.389 0.000 2.199 607 E HA 0.500 4.851 4.350 0.000 0.000 0.265 607 E C -0.574 175.706 176.600 -0.532 0.000 0.882 607 E CA -0.664 55.536 56.400 -0.333 0.000 0.759 607 E CB 1.958 31.548 29.700 -0.184 0.000 1.148 607 E HN 0.722 nan 8.360 nan 0.000 0.412 608 G N 3.272 111.785 108.800 -0.478 0.000 2.356 608 G HA2 0.299 4.259 3.960 0.000 0.000 0.298 608 G HA3 0.299 4.259 3.960 0.000 0.000 0.298 608 G C -0.851 173.968 174.900 -0.135 0.000 1.145 608 G CA -0.214 44.678 45.100 -0.347 0.000 0.850 608 G HN 0.512 nan 8.290 nan 0.000 0.487 609 Q N 0.582 120.271 119.800 -0.186 0.000 2.495 609 Q HA 0.353 4.693 4.340 0.000 0.000 0.287 609 Q C -0.390 175.522 176.000 -0.147 0.000 1.078 609 Q CA -0.976 54.742 55.803 -0.141 0.000 0.793 609 Q CB 2.144 30.783 28.738 -0.165 0.000 1.459 609 Q HN 0.507 nan 8.270 nan 0.000 0.422 610 R N 0.502 120.936 120.500 -0.109 0.000 2.442 610 R HA 0.255 4.595 4.340 0.000 0.000 0.291 610 R C 0.292 176.516 176.300 -0.128 0.000 1.069 610 R CA 0.376 56.414 56.100 -0.102 0.000 1.022 610 R CB 0.774 31.037 30.300 -0.062 0.000 0.976 610 R HN 0.739 nan 8.270 nan 0.000 0.443 611 G N 1.011 109.726 108.800 -0.141 0.000 2.509 611 G HA2 -0.028 3.932 3.960 0.000 0.000 0.269 611 G HA3 -0.028 3.932 3.960 0.000 0.000 0.269 611 G C 0.587 175.428 174.900 -0.099 0.000 1.416 611 G CA -0.337 44.677 45.100 -0.143 0.000 1.052 611 G HN 0.763 nan 8.290 nan 0.000 0.542 612 E N -1.213 118.936 120.200 -0.084 0.000 2.442 612 E HA 0.091 4.441 4.350 0.000 0.000 0.195 612 E C -0.573 176.013 176.600 -0.023 0.000 1.030 612 E CA 0.367 56.738 56.400 -0.048 0.000 0.869 612 E CB 0.164 29.841 29.700 -0.037 0.000 0.857 612 E HN 0.289 nan 8.360 nan 0.000 0.505 613 D N -0.216 120.155 120.400 -0.049 0.000 2.645 613 D HA 0.154 4.794 4.640 0.000 0.000 0.228 613 D C 0.465 176.686 176.300 -0.131 0.000 1.148 613 D CA -0.502 53.479 54.000 -0.032 0.000 0.860 613 D CB 1.685 42.470 40.800 -0.025 0.000 1.548 613 D HN 0.087 nan 8.370 nan 0.000 0.460 614 G N 0.742 109.473 108.800 -0.115 0.000 2.501 614 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 614 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 614 G C 0.777 175.325 174.900 -0.587 0.000 1.114 614 G CA 0.531 45.502 45.100 -0.216 0.000 0.757 614 G HN 0.656 nan 8.290 nan 0.000 0.559 615 N N -0.922 117.203 118.700 -0.959 0.000 2.376 615 N HA 0.266 5.007 4.740 0.000 0.000 0.249 615 N C 0.108 175.366 175.510 -0.420 0.000 1.140 615 N CA 0.141 52.643 53.050 -0.913 0.000 0.870 615 N CB 0.484 38.123 38.487 -1.413 0.000 1.124 615 N HN 0.228 nan 8.380 nan 0.000 0.505 616 S N -0.335 115.193 115.700 -0.287 0.000 2.671 616 S HA 0.631 5.101 4.470 0.000 0.000 0.277 616 S C -1.057 173.404 174.600 -0.232 0.000 1.165 616 S CA -0.916 57.150 58.200 -0.225 0.000 0.822 616 S CB 1.903 64.988 63.200 -0.191 0.000 1.150 616 S HN 0.212 nan 8.310 nan 0.000 0.479 617 I N 0.047 120.430 120.570 -0.312 0.000 2.842 617 I HA 0.519 4.689 4.170 0.000 0.000 0.297 617 I C -1.848 174.052 176.117 -0.361 0.000 1.380 617 I CA -0.580 60.474 61.300 -0.409 0.000 1.018 617 I CB 2.112 39.618 38.000 -0.824 0.000 1.311 617 I HN 0.879 nan 8.210 nan 0.000 0.439 618 K N 6.800 127.006 120.400 -0.322 0.000 2.404 618 K HA 0.507 4.827 4.320 0.000 0.000 0.257 618 K C -1.712 174.694 176.600 -0.322 0.000 1.026 618 K CA -0.507 55.606 56.287 -0.290 0.000 0.951 618 K CB 1.286 33.618 32.500 -0.280 0.000 1.203 618 K HN 0.452 nan 8.250 nan 0.000 0.446 619 V N 4.597 124.316 119.914 -0.325 0.000 2.368 619 V HA 0.134 4.255 4.120 0.000 0.000 0.266 619 V C 0.013 175.950 176.094 -0.261 0.000 1.045 619 V CA -0.722 61.341 62.300 -0.395 0.000 0.899 619 V CB 0.492 32.065 31.823 -0.416 0.000 1.006 619 V HN 0.761 nan 8.190 nan 0.000 0.470 620 N N 4.561 123.101 118.700 -0.267 0.000 2.514 620 N HA 0.478 5.219 4.740 0.000 0.000 0.277 620 N C -0.819 174.573 175.510 -0.197 0.000 1.126 620 N CA -0.618 52.332 53.050 -0.166 0.000 0.978 620 N CB 1.169 39.564 38.487 -0.154 0.000 1.106 620 N HN 0.540 nan 8.380 nan 0.000 0.461 621 L N 3.310 124.425 121.223 -0.180 0.000 2.275 621 L HA 0.432 4.772 4.340 0.000 0.000 0.288 621 L C -0.275 176.503 176.870 -0.154 0.000 1.046 621 L CA -0.502 54.200 54.840 -0.230 0.000 0.805 621 L CB 0.923 42.747 42.059 -0.392 0.000 1.193 621 L HN 0.439 nan 8.230 nan 0.000 0.426 622 I N 3.798 124.297 120.570 -0.118 0.000 2.330 622 I HA 0.192 4.362 4.170 0.000 0.000 0.286 622 I C -0.099 175.997 176.117 -0.035 0.000 1.025 622 I CA -0.894 60.366 61.300 -0.067 0.000 1.197 622 I CB 1.189 39.157 38.000 -0.053 0.000 1.358 622 I HN 0.471 nan 8.210 nan 0.000 0.467 623 K N 5.557 125.948 120.400 -0.015 0.000 2.485 623 K HA 0.173 4.493 4.320 0.000 0.000 0.277 623 K C -0.316 176.297 176.600 0.022 0.000 0.990 623 K CA 0.335 56.640 56.287 0.030 0.000 0.994 623 K CB 0.392 32.916 32.500 0.040 0.000 0.906 623 K HN 0.489 nan 8.250 nan 0.000 0.488 624 Q N 0.458 120.281 119.800 0.038 0.000 2.615 624 Q HA 0.179 4.520 4.340 0.000 0.000 0.298 624 Q C -1.083 174.922 176.000 0.009 0.000 1.023 624 Q CA -1.228 54.586 55.803 0.019 0.000 0.768 624 Q CB 1.265 30.018 28.738 0.026 0.000 1.500 624 Q HN 0.573 nan 8.270 nan 0.000 0.441 625 D N 2.175 122.570 120.400 -0.007 0.000 2.923 625 D HA -0.130 4.511 4.640 0.000 0.000 0.220 625 D C -0.026 176.262 176.300 -0.019 0.000 1.099 625 D CA 0.720 54.705 54.000 -0.025 0.000 0.807 625 D CB 0.444 41.233 40.800 -0.018 0.000 1.155 625 D HN 0.534 nan 8.370 nan 0.000 0.524 626 D N 2.418 122.794 120.400 -0.039 0.000 2.336 626 D HA 0.159 4.800 4.640 0.000 0.000 0.228 626 D C 1.421 177.697 176.300 -0.039 0.000 1.120 626 D CA 0.331 54.306 54.000 -0.041 0.000 0.839 626 D CB -0.233 40.532 40.800 -0.058 0.000 0.932 626 D HN 0.556 nan 8.370 nan 0.000 0.509 627 G N -0.333 108.449 108.800 -0.030 0.000 2.184 627 G HA2 -0.157 3.803 3.960 0.000 0.000 0.264 627 G HA3 -0.157 3.803 3.960 0.000 0.000 0.264 627 G C 1.101 175.992 174.900 -0.015 0.000 0.975 627 G CA 0.275 45.365 45.100 -0.016 0.000 0.642 627 G HN 1.431 nan 8.290 nan 0.000 0.536 628 G N -1.931 106.848 108.800 -0.034 0.000 2.171 628 G HA2 0.266 4.226 3.960 0.000 0.000 0.238 628 G HA3 0.266 4.226 3.960 0.000 0.000 0.238 628 G C 0.136 175.026 174.900 -0.017 0.000 1.039 628 G CA 1.372 46.457 45.100 -0.024 0.000 0.759 628 G HN 2.337 nan 8.290 nan 0.000 0.501 629 S N -0.619 115.060 115.700 -0.034 0.000 2.560 629 S HA 0.644 5.114 4.470 0.000 0.000 0.283 629 S C -2.906 171.660 174.600 -0.057 0.000 1.141 629 S CA -0.440 57.739 58.200 -0.035 0.000 0.902 629 S CB 1.716 64.901 63.200 -0.026 0.000 1.104 629 S HN 0.122 nan 8.310 nan 0.000 0.454 630 P HA 0.144 nan 4.420 nan 0.000 0.266 630 P C -0.675 176.555 177.300 -0.116 0.000 1.186 630 P CA 0.107 63.157 63.100 -0.084 0.000 0.767 630 P CB 0.189 31.843 31.700 -0.077 0.000 0.820 631 I N 3.791 124.268 120.570 -0.154 0.000 2.352 631 I HA 0.111 4.281 4.170 0.000 0.000 0.290 631 I C 1.794 177.742 176.117 -0.281 0.000 1.036 631 I CA -0.058 61.103 61.300 -0.231 0.000 1.336 631 I CB 0.768 38.574 38.000 -0.324 0.000 1.407 631 I HN 0.395 nan 8.210 nan 0.000 0.497 632 R N 4.237 124.562 120.500 -0.291 0.000 2.055 632 R HA 0.069 4.409 4.340 0.000 0.000 0.228 632 R C 0.187 176.060 176.300 -0.711 0.000 1.143 632 R CA 0.956 56.793 56.100 -0.439 0.000 0.945 632 R CB 0.126 30.236 30.300 -0.317 0.000 0.841 632 R HN 0.580 nan 8.270 nan 0.000 0.429 633 H N -2.461 116.495 119.070 -0.189 0.000 2.985 633 H HA 0.274 4.830 4.556 0.000 0.000 0.360 633 H C -1.397 173.775 175.328 -0.261 0.000 1.221 633 H CA -0.744 55.202 56.048 -0.169 0.000 1.121 633 H CB 1.260 30.983 29.762 -0.065 0.000 1.854 633 H HN -0.048 nan 8.280 nan 0.000 0.551 634 Y N 0.864 121.246 120.300 0.138 0.000 2.335 634 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 634 Y C -0.031 175.907 175.900 0.064 0.000 0.977 634 Y CA -0.571 57.571 58.100 0.069 0.000 1.114 634 Y CB 1.318 39.799 38.460 0.034 0.000 1.182 634 Y HN 0.216 nan 8.280 nan 0.000 0.463 635 L N 4.965 126.312 121.223 0.207 0.000 2.280 635 L HA 0.591 4.931 4.340 0.000 0.000 0.287 635 L C -0.895 176.053 176.870 0.130 0.000 1.023 635 L CA -0.954 53.958 54.840 0.120 0.000 0.819 635 L CB 1.175 43.268 42.059 0.056 0.000 1.212 635 L HN 0.296 nan 8.230 nan 0.000 0.420 636 V N 4.208 124.198 119.914 0.127 0.000 2.483 636 V HA 0.535 4.655 4.120 0.000 0.000 0.295 636 V C -0.076 176.135 176.094 0.194 0.000 1.035 636 V CA -0.615 61.787 62.300 0.171 0.000 0.896 636 V CB 1.960 33.883 31.823 0.166 0.000 0.986 636 V HN 0.704 nan 8.190 nan 0.000 0.447 637 R N 3.144 123.799 120.500 0.259 0.000 2.574 637 R HA 0.680 5.020 4.340 0.000 0.000 0.288 637 R C -1.704 174.988 176.300 0.653 0.000 1.004 637 R CA -0.647 55.593 56.100 0.234 0.000 0.895 637 R CB 2.359 32.513 30.300 -0.242 0.000 1.191 637 R HN 0.845 nan 8.270 nan 0.000 0.444 638 Y N -0.022 120.670 120.300 0.652 0.000 2.670 638 Y HA 0.713 5.264 4.550 0.000 0.000 0.334 638 Y C -1.297 174.931 175.900 0.548 0.000 1.185 638 Y CA -1.239 57.270 58.100 0.682 0.000 1.053 638 Y CB 1.525 40.235 38.460 0.415 0.000 1.298 638 Y HN 0.727 nan 8.280 nan 0.000 0.459 639 R N 1.249 121.987 120.500 0.398 0.000 2.780 639 R HA 0.812 5.152 4.340 0.000 0.000 0.280 639 R C -2.023 174.385 176.300 0.179 0.000 1.016 639 R CA -0.784 55.384 56.100 0.114 0.000 0.854 639 R CB 0.818 30.913 30.300 -0.341 0.000 1.293 639 R HN 1.246 nan 8.270 nan 0.000 0.483 640 A N 1.784 124.517 122.820 -0.145 0.000 2.328 640 A HA 0.473 4.793 4.320 0.000 0.000 0.284 640 A C 0.262 177.615 177.584 -0.385 0.000 1.160 640 A CA -0.834 50.815 52.037 -0.647 0.000 0.818 640 A CB 0.314 18.823 19.000 -0.819 0.000 1.087 640 A HN 0.570 nan 8.150 nan 0.000 0.504 641 L N 3.051 124.067 121.223 -0.345 0.000 2.660 641 L HA 0.075 4.415 4.340 0.000 0.000 0.272 641 L C 1.357 178.093 176.870 -0.223 0.000 1.194 641 L CA 1.170 55.867 54.840 -0.237 0.000 0.945 641 L CB -0.310 41.639 42.059 -0.184 0.000 1.212 641 L HN 1.185 nan 8.230 nan 0.000 0.490 642 S N 0.968 116.545 115.700 -0.206 0.000 1.398 642 S HA -0.198 4.272 4.470 0.000 0.000 0.254 642 S C 0.624 175.114 174.600 -0.183 0.000 0.630 642 S CA 0.595 58.695 58.200 -0.167 0.000 1.176 642 S CB -1.037 62.076 63.200 -0.144 0.000 0.693 642 S HN 0.695 nan 8.310 nan 0.000 0.489 643 S N 2.028 117.616 115.700 -0.187 0.000 2.614 643 S HA 0.240 4.710 4.470 0.000 0.000 0.251 643 S C 0.103 174.572 174.600 -0.219 0.000 1.388 643 S CA 0.714 58.815 58.200 -0.164 0.000 0.973 643 S CB 0.026 63.143 63.200 -0.138 0.000 0.926 643 S HN 0.571 nan 8.310 nan 0.000 0.580 644 E N -0.245 119.859 120.200 -0.159 0.000 2.314 644 E HA 0.177 4.527 4.350 0.000 0.000 0.262 644 E C -0.663 175.842 176.600 -0.159 0.000 1.093 644 E CA -0.401 55.899 56.400 -0.166 0.000 0.908 644 E CB 0.451 30.128 29.700 -0.039 0.000 1.091 644 E HN 0.606 nan 8.360 nan 0.000 0.425 645 W N 1.737 123.017 121.300 -0.033 0.000 2.274 645 W HA -0.038 4.623 4.660 0.000 0.000 0.345 645 W C 1.046 177.496 176.519 -0.114 0.000 1.265 645 W CA -0.042 57.266 57.345 -0.061 0.000 1.293 645 W CB 0.353 29.791 29.460 -0.036 0.000 1.175 645 W HN 0.120 nan 8.180 nan 0.000 0.577 646 K N 2.139 122.590 120.400 0.086 0.000 2.179 646 K HA 0.332 4.652 4.320 0.000 0.000 0.238 646 K C -2.171 174.429 176.600 -0.001 0.000 1.033 646 K CA -1.591 54.632 56.287 -0.107 0.000 0.926 646 K CB -0.502 31.657 32.500 -0.569 0.000 1.151 646 K HN 0.081 nan 8.250 nan 0.000 0.492 647 P HA 0.136 nan 4.420 nan 0.000 0.282 647 P C -0.484 176.843 177.300 0.045 0.000 1.262 647 P CA -0.172 62.946 63.100 0.029 0.000 0.773 647 P CB 0.539 32.262 31.700 0.038 0.000 0.879 648 E N 3.009 123.223 120.200 0.023 0.000 2.467 648 E HA 0.035 4.385 4.350 0.000 0.000 0.264 648 E C -0.674 175.957 176.600 0.052 0.000 1.020 648 E CA 0.180 56.596 56.400 0.028 0.000 0.945 648 E CB 0.251 29.935 29.700 -0.025 0.000 0.942 648 E HN 0.348 nan 8.360 nan 0.000 0.449 649 I N 4.260 124.877 120.570 0.078 0.000 2.418 649 I HA 0.322 4.492 4.170 0.000 0.000 0.287 649 I C -0.299 175.847 176.117 0.048 0.000 1.008 649 I CA -0.669 60.675 61.300 0.073 0.000 1.104 649 I CB 1.675 39.745 38.000 0.117 0.000 1.264 649 I HN 0.409 nan 8.210 nan 0.000 0.438 650 R N 6.726 127.228 120.500 0.005 0.000 2.229 650 R HA 0.659 4.999 4.340 0.000 0.000 0.332 650 R C -1.084 175.238 176.300 0.037 0.000 0.989 650 R CA -0.583 55.502 56.100 -0.026 0.000 0.842 650 R CB 1.301 31.483 30.300 -0.196 0.000 1.119 650 R HN 0.497 nan 8.270 nan 0.000 0.456 651 L N 4.573 125.875 121.223 0.132 0.000 2.331 651 L HA 0.538 4.879 4.340 0.000 0.000 0.275 651 L C -2.188 174.832 176.870 0.250 0.000 1.022 651 L CA -2.468 52.469 54.840 0.161 0.000 0.812 651 L CB 1.963 44.108 42.059 0.145 0.000 1.257 651 L HN 0.275 nan 8.230 nan 0.000 0.435 652 P HA 0.057 nan 4.420 nan 0.000 0.274 652 P C 0.401 177.781 177.300 0.134 0.000 1.231 652 P CA -0.380 62.802 63.100 0.137 0.000 0.790 652 P CB 0.876 32.621 31.700 0.075 0.000 0.951 653 S N 1.053 116.751 115.700 -0.005 0.000 2.440 653 S HA -0.151 4.320 4.470 0.000 0.000 0.240 653 S C 1.908 176.581 174.600 0.123 0.000 1.014 653 S CA 1.488 59.669 58.200 -0.031 0.000 0.980 653 S CB -1.548 61.571 63.200 -0.135 0.000 0.775 653 S HN 0.603 nan 8.310 nan 0.000 0.499 654 G N 0.639 109.481 108.800 0.071 0.000 2.985 654 G HA2 0.259 4.219 3.960 0.000 0.000 0.209 654 G HA3 0.259 4.219 3.960 0.000 0.000 0.209 654 G C 0.286 175.199 174.900 0.022 0.000 1.165 654 G CA -0.153 44.974 45.100 0.044 0.000 0.776 654 G HN 0.504 nan 8.290 nan 0.000 0.541 655 S N 0.758 116.484 115.700 0.043 0.000 2.558 655 S HA 0.122 4.592 4.470 0.000 0.000 0.288 655 S C 0.355 174.858 174.600 -0.162 0.000 1.318 655 S CA 0.038 58.181 58.200 -0.097 0.000 1.056 655 S CB 1.184 64.334 63.200 -0.083 0.000 0.853 655 S HN 0.250 nan 8.310 nan 0.000 0.505 656 D N 0.618 120.858 120.400 -0.267 0.000 2.500 656 D HA 0.135 4.775 4.640 0.000 0.000 0.217 656 D C 0.146 176.380 176.300 -0.111 0.000 1.159 656 D CA 0.185 54.092 54.000 -0.155 0.000 0.828 656 D CB 0.404 41.186 40.800 -0.030 0.000 1.039 656 D HN 0.824 nan 8.370 nan 0.000 0.512 657 H N -2.858 116.116 119.070 -0.160 0.000 2.919 657 H HA 0.237 4.793 4.556 0.000 0.000 0.270 657 H C -2.012 173.223 175.328 -0.155 0.000 1.412 657 H CA -0.758 55.182 56.048 -0.180 0.000 1.261 657 H CB 0.861 30.526 29.762 -0.162 0.000 1.850 657 H HN -0.184 nan 8.280 nan 0.000 0.478 658 V N 2.580 122.487 119.914 -0.012 0.000 2.531 658 V HA 0.510 4.631 4.120 0.000 0.000 0.301 658 V C -0.815 175.253 176.094 -0.044 0.000 1.034 658 V CA -0.692 61.583 62.300 -0.042 0.000 0.865 658 V CB 1.487 33.259 31.823 -0.084 0.000 0.995 658 V HN 0.773 nan 8.190 nan 0.000 0.424 659 M N 7.548 127.136 119.600 -0.020 0.000 2.209 659 M HA 0.594 5.074 4.480 0.000 0.000 0.355 659 M C -1.362 174.843 176.300 -0.158 0.000 1.171 659 M CA 0.006 55.250 55.300 -0.093 0.000 1.069 659 M CB 1.119 33.693 32.600 -0.044 0.000 1.622 659 M HN 0.581 nan 8.290 nan 0.000 0.459 660 L N 6.160 127.237 121.223 -0.244 0.000 2.324 660 L HA 0.490 4.831 4.340 0.000 0.000 0.274 660 L C -0.371 176.356 176.870 -0.240 0.000 1.012 660 L CA -0.536 54.115 54.840 -0.315 0.000 0.859 660 L CB 0.786 42.545 42.059 -0.498 0.000 1.224 660 L HN 0.707 nan 8.230 nan 0.000 0.429 661 K N 1.101 121.408 120.400 -0.155 0.000 2.168 661 K HA 0.536 4.857 4.320 0.000 0.000 0.239 661 K C 0.136 176.685 176.600 -0.084 0.000 0.999 661 K CA -0.909 55.309 56.287 -0.115 0.000 0.900 661 K CB 1.510 33.971 32.500 -0.065 0.000 1.111 661 K HN 0.369 nan 8.250 nan 0.000 0.452 662 S N 0.594 116.250 115.700 -0.073 0.000 3.341 662 S HA -0.160 4.311 4.470 0.000 0.000 0.414 662 S C -0.667 173.915 174.600 -0.030 0.000 0.869 662 S CA 0.246 58.430 58.200 -0.028 0.000 1.349 662 S CB -1.359 61.860 63.200 0.032 0.000 0.938 662 S HN 0.375 nan 8.310 nan 0.000 0.615 663 L N 1.798 122.952 121.223 -0.115 0.000 2.341 663 L HA 0.550 4.890 4.340 0.000 0.000 0.267 663 L C 0.376 177.250 176.870 0.005 0.000 1.009 663 L CA -1.348 53.462 54.840 -0.050 0.000 0.819 663 L CB 0.872 42.764 42.059 -0.277 0.000 1.323 663 L HN 0.219 nan 8.230 nan 0.000 0.425 664 D N 0.344 120.881 120.400 0.228 0.000 2.478 664 D HA -0.029 4.612 4.640 0.000 0.000 0.234 664 D C -0.687 175.700 176.300 0.146 0.000 1.154 664 D CA 0.514 54.642 54.000 0.213 0.000 0.874 664 D CB 0.583 41.495 40.800 0.185 0.000 1.198 664 D HN 0.179 nan 8.370 nan 0.000 0.455 665 W N 0.399 121.762 121.300 0.105 0.000 2.283 665 W HA 0.121 4.781 4.660 0.000 0.000 0.341 665 W C 1.308 177.863 176.519 0.059 0.000 1.206 665 W CA -0.462 56.935 57.345 0.086 0.000 1.294 665 W CB 0.018 29.512 29.460 0.057 0.000 1.154 665 W HN 0.463 nan 8.180 nan 0.000 0.613 666 N N 0.261 119.132 118.700 0.285 0.000 2.727 666 N HA -0.195 4.545 4.740 0.000 0.000 0.249 666 N C -1.258 174.292 175.510 0.067 0.000 1.048 666 N CA 1.016 54.161 53.050 0.157 0.000 0.714 666 N CB -1.025 37.551 38.487 0.148 0.000 0.959 666 N HN 0.548 nan 8.380 nan 0.000 0.544 667 A N -0.010 122.834 122.820 0.040 0.000 2.384 667 A HA 0.728 5.049 4.320 0.000 0.000 0.312 667 A C -0.556 176.922 177.584 -0.176 0.000 1.113 667 A CA -0.692 51.287 52.037 -0.097 0.000 0.779 667 A CB 1.158 20.064 19.000 -0.157 0.000 1.307 667 A HN 0.367 nan 8.150 nan 0.000 0.436 668 E N 0.261 120.266 120.200 -0.325 0.000 2.151 668 E HA 0.527 4.877 4.350 0.000 0.000 0.275 668 E C -1.670 174.603 176.600 -0.546 0.000 0.936 668 E CA -0.051 56.143 56.400 -0.343 0.000 0.777 668 E CB 1.526 31.082 29.700 -0.239 0.000 1.108 668 E HN 0.595 nan 8.360 nan 0.000 0.401 669 Y N 0.822 120.755 120.300 -0.612 0.000 2.659 669 Y HA 0.348 4.898 4.550 0.000 0.000 0.333 669 Y C -0.050 175.604 175.900 -0.410 0.000 1.064 669 Y CA -0.875 56.890 58.100 -0.558 0.000 1.141 669 Y CB 1.938 39.905 38.460 -0.821 0.000 1.316 669 Y HN 0.460 nan 8.280 nan 0.000 0.509 670 E N -0.496 119.776 120.200 0.120 0.000 2.343 670 E HA 0.719 5.069 4.350 0.000 0.000 0.278 670 E C -2.217 174.626 176.600 0.405 0.000 0.910 670 E CA -0.972 55.516 56.400 0.147 0.000 0.757 670 E CB 2.185 31.980 29.700 0.159 0.000 1.218 670 E HN 0.273 nan 8.360 nan 0.000 0.435 671 V N 1.996 122.109 119.914 0.331 0.000 2.823 671 V HA 0.473 4.594 4.120 0.000 0.000 0.312 671 V C -1.330 174.944 176.094 0.300 0.000 1.072 671 V CA -0.847 61.719 62.300 0.443 0.000 0.937 671 V CB 1.463 33.504 31.823 0.363 0.000 1.013 671 V HN 0.698 nan 8.190 nan 0.000 0.430 672 Y N 1.407 121.974 120.300 0.445 0.000 2.361 672 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 672 Y C -0.291 175.722 175.900 0.188 0.000 0.965 672 Y CA -0.815 57.473 58.100 0.313 0.000 1.091 672 Y CB 2.343 40.923 38.460 0.199 0.000 1.182 672 Y HN 0.382 nan 8.280 nan 0.000 0.450 673 V N 4.803 124.894 119.914 0.294 0.000 2.540 673 V HA 0.561 4.681 4.120 0.000 0.000 0.302 673 V C -0.742 175.470 176.094 0.197 0.000 1.035 673 V CA -0.862 61.556 62.300 0.197 0.000 0.873 673 V CB 1.809 33.695 31.823 0.105 0.000 0.992 673 V HN 0.492 nan 8.190 nan 0.000 0.428 674 V N 3.525 123.550 119.914 0.185 0.000 2.604 674 V HA 0.814 4.935 4.120 0.000 0.000 0.305 674 V C 0.286 176.492 176.094 0.186 0.000 1.043 674 V CA -0.497 61.896 62.300 0.154 0.000 0.888 674 V CB 2.072 33.944 31.823 0.083 0.000 0.995 674 V HN 1.027 nan 8.190 nan 0.000 0.429 675 A N 4.016 126.927 122.820 0.151 0.000 2.306 675 A HA 0.815 5.135 4.320 0.000 0.000 0.314 675 A C -0.321 177.242 177.584 -0.036 0.000 1.164 675 A CA -0.384 51.677 52.037 0.040 0.000 0.822 675 A CB 0.906 19.947 19.000 0.068 0.000 1.130 675 A HN 0.869 nan 8.150 nan 0.000 0.496 676 E N 1.232 121.362 120.200 -0.117 0.000 2.314 676 E HA 0.481 4.831 4.350 0.000 0.000 0.272 676 E C -1.324 175.209 176.600 -0.112 0.000 0.884 676 E CA -0.719 55.637 56.400 -0.073 0.000 0.753 676 E CB 1.439 31.127 29.700 -0.020 0.000 1.213 676 E HN 0.850 nan 8.360 nan 0.000 0.432 677 N N 1.474 120.128 118.700 -0.077 0.000 2.831 677 N HA 0.093 4.833 4.740 0.000 0.000 0.276 677 N C 0.184 175.663 175.510 -0.052 0.000 1.416 677 N CA -0.573 52.427 53.050 -0.083 0.000 0.799 677 N CB 0.569 39.009 38.487 -0.078 0.000 1.554 677 N HN 0.490 nan 8.380 nan 0.000 0.541 678 Q N -1.294 118.476 119.800 -0.050 0.000 2.389 678 Q HA -0.240 4.101 4.340 0.000 0.000 0.213 678 Q C 0.772 176.760 176.000 -0.019 0.000 0.989 678 Q CA 1.710 57.494 55.803 -0.031 0.000 0.891 678 Q CB -0.131 28.591 28.738 -0.028 0.000 0.923 678 Q HN 0.702 nan 8.270 nan 0.000 0.455 679 Q N -0.501 119.288 119.800 -0.020 0.000 2.352 679 Q HA 0.191 4.531 4.340 0.000 0.000 0.212 679 Q C 0.301 176.295 176.000 -0.010 0.000 0.888 679 Q CA 0.812 56.608 55.803 -0.011 0.000 0.934 679 Q CB 0.982 29.716 28.738 -0.008 0.000 1.093 679 Q HN 0.253 nan 8.270 nan 0.000 0.523 680 G N -0.640 108.151 108.800 -0.015 0.000 2.350 680 G HA2 0.140 4.100 3.960 0.000 0.000 0.276 680 G HA3 0.140 4.100 3.960 0.000 0.000 0.276 680 G C -1.659 173.232 174.900 -0.014 0.000 1.313 680 G CA -0.858 44.236 45.100 -0.012 0.000 0.903 680 G HN 0.020 nan 8.290 nan 0.000 0.490 681 K N -0.099 120.296 120.400 -0.009 0.000 2.340 681 K HA 0.706 5.026 4.320 0.000 0.000 0.244 681 K C 0.173 176.776 176.600 0.005 0.000 0.973 681 K CA -0.397 55.888 56.287 -0.005 0.000 0.828 681 K CB 2.118 34.615 32.500 -0.005 0.000 1.226 681 K HN 0.850 nan 8.250 nan 0.000 0.437 682 S N 0.775 116.486 115.700 0.018 0.000 2.669 682 S HA 0.310 4.780 4.470 0.000 0.000 0.270 682 S C 0.015 174.639 174.600 0.040 0.000 1.225 682 S CA -0.754 57.466 58.200 0.033 0.000 0.991 682 S CB 0.820 64.051 63.200 0.051 0.000 0.987 682 S HN 0.426 nan 8.310 nan 0.000 0.552 683 K N 0.425 120.853 120.400 0.048 0.000 2.276 683 K HA 0.466 4.786 4.320 0.000 0.000 0.259 683 K C 0.129 176.782 176.600 0.089 0.000 1.001 683 K CA 0.030 56.349 56.287 0.055 0.000 0.927 683 K CB 0.265 32.800 32.500 0.059 0.000 0.969 683 K HN 0.773 nan 8.250 nan 0.000 0.490 684 A N 1.180 124.068 122.820 0.114 0.000 2.331 684 A HA 0.524 4.844 4.320 0.000 0.000 0.283 684 A C -0.388 177.351 177.584 0.259 0.000 1.142 684 A CA -0.527 51.630 52.037 0.200 0.000 0.812 684 A CB 0.659 19.808 19.000 0.248 0.000 1.074 684 A HN 0.705 nan 8.150 nan 0.000 0.497 685 A N 1.776 124.741 122.820 0.242 0.000 2.327 685 A HA 0.571 4.891 4.320 0.000 0.000 0.283 685 A C -0.238 177.511 177.584 0.275 0.000 1.127 685 A CA -0.212 51.954 52.037 0.215 0.000 0.810 685 A CB 0.048 19.134 19.000 0.144 0.000 1.066 685 A HN 1.005 nan 8.150 nan 0.000 0.492 686 H N 0.609 119.729 119.070 0.083 0.000 2.524 686 H HA 0.699 5.256 4.556 0.000 0.000 0.353 686 H C -2.032 173.347 175.328 0.085 0.000 1.136 686 H CA -1.162 54.832 56.048 -0.089 0.000 1.193 686 H CB 1.158 30.822 29.762 -0.163 0.000 1.558 686 H HN 0.500 nan 8.280 nan 0.000 0.515 687 F N 4.583 124.272 119.950 -0.435 0.000 2.573 687 F HA 0.482 5.009 4.527 0.000 0.000 0.316 687 F C -1.746 173.881 175.800 -0.289 0.000 1.148 687 F CA -0.647 57.189 58.000 -0.273 0.000 0.940 687 F CB 1.267 40.213 39.000 -0.089 0.000 1.214 687 F HN 0.324 nan 8.300 nan 0.000 0.448 688 V N 7.454 126.939 119.914 -0.715 0.000 2.448 688 V HA 0.600 4.721 4.120 0.000 0.000 0.295 688 V C -0.674 175.205 176.094 -0.358 0.000 1.025 688 V CA -0.703 61.334 62.300 -0.439 0.000 0.859 688 V CB 1.287 32.879 31.823 -0.386 0.000 0.988 688 V HN 0.605 nan 8.190 nan 0.000 0.431 689 F N 2.443 122.227 119.950 -0.276 0.000 2.643 689 F HA 0.872 5.399 4.527 0.000 0.000 0.314 689 F C -0.742 175.045 175.800 -0.022 0.000 1.096 689 F CA -1.332 56.564 58.000 -0.173 0.000 0.953 689 F CB 1.944 40.893 39.000 -0.084 0.000 1.345 689 F HN 0.422 nan 8.300 nan 0.000 0.468 690 R N 1.341 121.852 120.500 0.018 0.000 2.561 690 R HA 0.535 4.875 4.340 0.000 0.000 0.297 690 R C -0.957 175.416 176.300 0.123 0.000 0.969 690 R CA -0.470 55.613 56.100 -0.028 0.000 0.879 690 R CB 1.903 32.186 30.300 -0.029 0.000 1.178 690 R HN 1.031 nan 8.270 nan 0.000 0.445 691 T N 1.252 115.873 114.554 0.110 0.000 2.899 691 T HA 0.528 4.878 4.350 0.000 0.000 0.295 691 T C 0.720 175.477 174.700 0.096 0.000 1.033 691 T CA -0.592 61.568 62.100 0.100 0.000 1.084 691 T CB 1.433 70.314 68.868 0.021 0.000 0.979 691 T HN 0.675 nan 8.240 nan 0.000 0.532 692 A N 1.348 124.225 122.820 0.094 0.000 2.409 692 A HA 0.617 4.938 4.320 0.000 0.000 0.246 692 A C 1.794 179.601 177.584 0.372 0.000 1.099 692 A CA -0.051 52.106 52.037 0.201 0.000 0.789 692 A CB -0.762 18.372 19.000 0.224 0.000 1.053 692 A HN 1.363 nan 8.150 nan 0.000 0.503 693 A N 0.081 123.086 122.820 0.308 0.000 1.840 693 A HA 0.477 4.797 4.320 0.000 0.000 0.214 693 A C 1.188 178.931 177.584 0.264 0.000 1.198 693 A CA 2.316 54.509 52.037 0.260 0.000 0.608 693 A CB -0.619 18.453 19.000 0.119 0.000 0.839 693 A HN 2.591 nan 8.150 nan 0.000 0.443 694 A N 0.000 122.901 122.820 0.136 0.000 2.254 694 A HA 0.000 4.320 4.320 0.000 0.000 0.244 694 A CA 0.000 nan 52.037 nan 0.000 0.836 694 A CB 0.000 19.000 19.000 0.000 0.000 0.831 694 A HN 0.000 nan 8.150 nan 0.000 0.486