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 2vxc_1_B DATA FIRST_RESID 538 DATA SEQUENCE LIFDDCVFAF SGPVHEDAYD RSALETVVQD HGGLVLDTGL RPLFNDPFKS DATA SEQUENCE KQKKLRHLKP QKRSKSWNQA FVVSDTFSRK VKYLEALAFN IPCVHPQFIK DATA SEQUENCE QCLKMNRVVD FSPYLLASGY SHRLDCTLSQ RIEPFDTTDS LYDRLLARKG DATA SEQUENCE PLFGKKILFI IPXXXXXXXX XXNTEQGQKA LAHVYHALAL GADVEIRPNV DATA SEQUENCE AHLEcDLILT MDGNIVDETN cPVVDPEWIV ECLISQSDIS T 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 538 L HA 0.000 nan 4.340 nan 0.000 0.249 538 L C 0.000 176.892 176.870 0.036 0.000 1.165 538 L CA 0.000 54.865 54.840 0.042 0.000 0.813 538 L CB 0.000 42.098 42.059 0.065 0.000 0.961 539 I N 1.213 121.755 120.570 -0.048 0.000 2.147 539 I HA -0.331 3.840 4.170 0.002 0.000 0.245 539 I C 1.011 176.990 176.117 -0.231 0.000 1.059 539 I CA 2.286 63.430 61.300 -0.261 0.000 1.320 539 I CB -0.208 37.415 38.000 -0.628 0.000 1.021 539 I HN 0.503 nan 8.210 nan 0.000 0.415 540 F N 0.748 120.802 119.950 0.172 0.000 2.777 540 F HA 0.032 4.560 4.527 0.001 0.000 0.291 540 F C 1.547 177.486 175.800 0.232 0.000 1.187 540 F CA -0.415 57.728 58.000 0.238 0.000 1.406 540 F CB -0.403 38.761 39.000 0.274 0.000 0.982 540 F HN 0.040 nan 8.300 nan 0.000 0.509 541 D N 1.219 121.788 120.400 0.282 0.000 2.126 541 D HA -0.221 4.420 4.640 0.002 0.000 0.190 541 D C 1.086 177.567 176.300 0.301 0.000 1.001 541 D CA 1.748 55.891 54.000 0.239 0.000 0.841 541 D CB 0.092 40.983 40.800 0.151 0.000 0.949 541 D HN 0.249 nan 8.370 nan 0.000 0.446 542 D N -0.740 119.841 120.400 0.301 0.000 2.593 542 D HA 0.133 4.774 4.640 0.002 0.000 0.241 542 D C -0.402 176.092 176.300 0.323 0.000 1.257 542 D CA -0.227 53.987 54.000 0.358 0.000 0.828 542 D CB -0.041 40.882 40.800 0.205 0.000 1.049 542 D HN 0.136 nan 8.370 nan 0.000 0.490 543 C N 0.977 120.449 119.300 0.287 0.000 2.355 543 C HA 0.556 5.017 4.460 0.002 0.000 0.332 543 C C 0.603 175.550 174.990 -0.072 0.000 1.255 543 C CA -0.755 58.348 59.018 0.143 0.000 1.792 543 C CB 1.700 29.721 27.740 0.468 0.000 2.300 543 C HN 0.003 nan 8.230 nan 0.000 0.515 544 V N 3.175 122.873 119.914 -0.360 0.000 2.483 544 V HA 0.567 4.688 4.120 0.002 0.000 0.295 544 V C -0.532 175.352 176.094 -0.351 0.000 1.035 544 V CA -0.153 61.883 62.300 -0.439 0.000 0.896 544 V CB 1.238 32.679 31.823 -0.636 0.000 0.986 544 V HN 0.718 nan 8.190 nan 0.000 0.447 545 F N 2.092 121.957 119.950 -0.142 0.000 2.577 545 F HA 0.843 5.371 4.527 0.001 0.000 0.318 545 F C 0.284 176.037 175.800 -0.080 0.000 1.065 545 F CA -0.527 57.408 58.000 -0.109 0.000 0.929 545 F CB 2.180 41.107 39.000 -0.122 0.000 1.237 545 F HN 0.560 nan 8.300 nan 0.000 0.468 546 A N 2.195 125.039 122.820 0.040 0.000 2.449 546 A HA 0.831 5.152 4.320 0.002 0.000 0.302 546 A C -1.907 175.652 177.584 -0.041 0.000 1.048 546 A CA -0.484 51.611 52.037 0.096 0.000 0.708 546 A CB 0.807 19.846 19.000 0.066 0.000 1.274 546 A HN 0.515 nan 8.150 nan 0.000 0.410 547 F N 0.960 120.993 119.950 0.137 0.000 2.469 547 F HA 0.700 5.227 4.527 0.001 0.000 0.332 547 F C 0.835 176.738 175.800 0.172 0.000 1.103 547 F CA -0.200 57.903 58.000 0.170 0.000 0.979 547 F CB 2.420 41.538 39.000 0.197 0.000 1.137 547 F HN 0.500 nan 8.300 nan 0.000 0.463 548 S N 1.336 117.243 115.700 0.346 0.000 2.607 548 S HA 0.787 5.258 4.470 0.002 0.000 0.303 548 S C 0.283 175.063 174.600 0.299 0.000 1.086 548 S CA 0.224 58.587 58.200 0.272 0.000 0.995 548 S CB 1.215 64.565 63.200 0.251 0.000 1.084 548 S HN 1.293 nan 8.310 nan 0.000 0.507 549 G N 3.488 112.388 108.800 0.167 0.000 2.566 549 G HA2 -0.207 3.754 3.960 0.002 0.000 0.280 549 G HA3 -0.207 3.754 3.960 0.002 0.000 0.280 549 G C -2.708 172.189 174.900 -0.005 0.000 1.225 549 G CA -0.348 44.804 45.100 0.086 0.000 0.966 549 G HN 0.711 nan 8.290 nan 0.000 0.560 550 P HA 0.302 nan 4.420 nan 0.000 0.266 550 P C 1.238 178.513 177.300 -0.041 0.000 1.195 550 P CA 0.027 63.105 63.100 -0.035 0.000 0.768 550 P CB 0.819 32.398 31.700 -0.202 0.000 0.838 551 V N 2.011 121.884 119.914 -0.068 0.000 2.490 551 V HA -0.161 3.960 4.120 0.002 0.000 0.250 551 V C 0.920 176.774 176.094 -0.399 0.000 1.061 551 V CA 1.748 63.880 62.300 -0.281 0.000 1.064 551 V CB -0.969 30.580 31.823 -0.458 0.000 0.670 551 V HN 0.581 nan 8.190 nan 0.000 0.461 552 H N 0.071 119.130 119.070 -0.018 0.000 2.489 552 H HA 0.375 4.933 4.556 0.003 0.000 0.343 552 H C 0.005 175.316 175.328 -0.028 0.000 1.086 552 H CA -0.983 55.051 56.048 -0.023 0.000 1.198 552 H CB 0.998 30.753 29.762 -0.012 0.000 1.490 552 H HN 0.261 nan 8.280 nan 0.000 0.504 553 E N 2.350 122.607 120.200 0.095 0.000 2.765 553 E HA -0.147 4.204 4.350 0.002 0.000 0.256 553 E C 0.014 176.624 176.600 0.017 0.000 0.935 553 E CA 0.846 57.261 56.400 0.025 0.000 0.954 553 E CB 0.188 29.899 29.700 0.019 0.000 0.908 553 E HN 0.614 nan 8.360 nan 0.000 0.500 554 D N 1.321 121.703 120.400 -0.030 0.000 3.059 554 D HA -0.272 4.369 4.640 0.002 0.000 0.220 554 D C 0.877 177.183 176.300 0.010 0.000 1.169 554 D CA 1.048 55.031 54.000 -0.030 0.000 0.902 554 D CB -1.120 39.674 40.800 -0.010 0.000 1.116 554 D HN 0.594 nan 8.370 nan 0.000 0.417 555 A N -0.525 122.316 122.820 0.036 0.000 1.969 555 A HA 0.103 4.424 4.320 0.002 0.000 0.218 555 A C 0.880 178.592 177.584 0.212 0.000 1.169 555 A CA 1.757 53.875 52.037 0.135 0.000 0.635 555 A CB -0.156 18.967 19.000 0.206 0.000 0.810 555 A HN 0.558 nan 8.150 nan 0.000 0.445 556 Y N -4.133 116.178 120.300 0.019 0.000 2.609 556 Y HA 0.622 5.172 4.550 0.001 0.000 0.336 556 Y C -1.338 174.559 175.900 -0.004 0.000 1.129 556 Y CA -1.968 56.136 58.100 0.006 0.000 1.040 556 Y CB 0.532 38.987 38.460 -0.009 0.000 1.310 556 Y HN -0.104 nan 8.280 nan 0.000 0.460 557 D N 2.630 123.100 120.400 0.116 0.000 2.517 557 D HA 0.141 4.782 4.640 0.002 0.000 0.220 557 D C 1.117 177.416 176.300 -0.003 0.000 1.158 557 D CA 0.163 54.157 54.000 -0.010 0.000 0.992 557 D CB 0.350 41.158 40.800 0.014 0.000 1.058 557 D HN 0.806 nan 8.370 nan 0.000 0.516 558 R N 1.262 121.643 120.500 -0.197 0.000 2.082 558 R HA -0.207 4.134 4.340 0.002 0.000 0.234 558 R C 1.983 178.131 176.300 -0.253 0.000 1.136 558 R CA 2.121 58.133 56.100 -0.146 0.000 0.935 558 R CB -0.080 30.057 30.300 -0.271 0.000 0.842 558 R HN 0.355 nan 8.270 nan 0.000 0.430 559 S N 0.561 116.141 115.700 -0.200 0.000 2.381 559 S HA -0.286 4.185 4.470 0.002 0.000 0.230 559 S C 2.150 176.653 174.600 -0.163 0.000 1.052 559 S CA 1.466 59.564 58.200 -0.170 0.000 1.068 559 S CB -0.755 62.375 63.200 -0.116 0.000 0.918 559 S HN 0.561 nan 8.310 nan 0.000 0.448 560 A N 2.085 124.833 122.820 -0.121 0.000 1.840 560 A HA 0.203 4.524 4.320 0.002 0.000 0.214 560 A C 2.381 179.896 177.584 -0.114 0.000 1.198 560 A CA 1.312 53.297 52.037 -0.086 0.000 0.608 560 A CB -0.925 18.051 19.000 -0.040 0.000 0.839 560 A HN 0.476 nan 8.150 nan 0.000 0.443 561 L N -0.497 120.651 121.223 -0.126 0.000 2.013 561 L HA -0.281 4.060 4.340 0.002 0.000 0.212 561 L C 2.663 179.350 176.870 -0.305 0.000 1.073 561 L CA 2.030 56.785 54.840 -0.143 0.000 0.753 561 L CB -0.772 41.286 42.059 -0.001 0.000 0.890 561 L HN 0.525 nan 8.230 nan 0.000 0.432 562 E N -0.659 119.167 120.200 -0.624 0.000 2.086 562 E HA -0.242 4.109 4.350 0.002 0.000 0.200 562 E C 2.024 178.488 176.600 -0.228 0.000 1.012 562 E CA 2.037 58.090 56.400 -0.579 0.000 0.812 562 E CB -0.191 29.176 29.700 -0.555 0.000 0.743 562 E HN 0.486 nan 8.360 nan 0.000 0.453 563 T N 0.776 115.231 114.554 -0.165 0.000 2.622 563 T HA -0.167 4.184 4.350 0.002 0.000 0.266 563 T C 2.123 176.816 174.700 -0.012 0.000 1.047 563 T CA 1.605 63.663 62.100 -0.069 0.000 1.159 563 T CB -0.423 68.413 68.868 -0.052 0.000 0.863 563 T HN -0.014 nan 8.240 nan 0.000 0.422 564 V N 1.462 121.373 119.914 -0.006 0.000 2.250 564 V HA -0.229 3.892 4.120 0.002 0.000 0.253 564 V C 2.660 178.848 176.094 0.157 0.000 1.065 564 V CA 1.857 64.209 62.300 0.087 0.000 1.039 564 V CB -1.202 30.626 31.823 0.007 0.000 0.647 564 V HN 0.317 nan 8.190 nan 0.000 0.446 565 V N -0.618 119.267 119.914 -0.048 0.000 2.287 565 V HA -0.352 3.769 4.120 0.002 0.000 0.248 565 V C 2.512 178.663 176.094 0.095 0.000 1.053 565 V CA 2.402 64.612 62.300 -0.150 0.000 1.027 565 V CB -0.778 30.690 31.823 -0.592 0.000 0.646 565 V HN 0.576 nan 8.190 nan 0.000 0.447 566 Q N -0.317 119.512 119.800 0.049 0.000 2.030 566 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 566 Q C 2.075 178.140 176.000 0.108 0.000 0.986 566 Q CA 1.977 57.829 55.803 0.081 0.000 0.843 566 Q CB -0.357 28.403 28.738 0.037 0.000 0.904 566 Q HN 0.574 nan 8.270 nan 0.000 0.420 567 D N -0.446 120.015 120.400 0.101 0.000 2.280 567 D HA -0.155 4.487 4.640 0.002 0.000 0.206 567 D C 0.659 176.931 176.300 -0.047 0.000 0.988 567 D CA 1.205 55.230 54.000 0.042 0.000 0.886 567 D CB -0.057 40.785 40.800 0.071 0.000 0.914 567 D HN 0.410 nan 8.370 nan 0.000 0.473 568 H N -1.686 117.460 119.070 0.128 0.000 2.475 568 H HA 0.348 4.906 4.556 0.002 0.000 0.276 568 H C 1.233 176.675 175.328 0.191 0.000 1.126 568 H CA 0.348 56.480 56.048 0.139 0.000 1.023 568 H CB 0.822 30.670 29.762 0.144 0.000 1.669 568 H HN 0.135 nan 8.280 nan 0.000 0.573 569 G N 0.850 109.791 108.800 0.234 0.000 2.179 569 G HA2 -0.254 3.707 3.960 0.002 0.000 0.260 569 G HA3 -0.254 3.707 3.960 0.002 0.000 0.260 569 G C 0.777 175.848 174.900 0.285 0.000 0.977 569 G CA 0.039 45.269 45.100 0.217 0.000 0.641 569 G HN 0.640 nan 8.290 nan 0.000 0.533 570 G N -0.556 108.448 108.800 0.340 0.000 2.444 570 G HA2 0.632 4.593 3.960 0.002 0.000 0.268 570 G HA3 0.632 4.593 3.960 0.002 0.000 0.268 570 G C -0.109 174.910 174.900 0.198 0.000 1.203 570 G CA -0.103 45.195 45.100 0.330 0.000 0.835 570 G HN 0.996 nan 8.290 nan 0.000 0.543 571 L N 1.936 123.237 121.223 0.130 0.000 2.312 571 L HA 0.605 4.947 4.340 0.002 0.000 0.281 571 L C -0.336 176.563 176.870 0.049 0.000 1.070 571 L CA -0.321 54.526 54.840 0.011 0.000 0.805 571 L CB 1.882 43.774 42.059 -0.279 0.000 1.174 571 L HN 0.224 nan 8.230 nan 0.000 0.434 572 V N 6.654 126.606 119.914 0.064 0.000 2.349 572 V HA 0.324 4.445 4.120 0.002 0.000 0.284 572 V C -0.127 176.018 176.094 0.084 0.000 1.014 572 V CA -0.558 61.821 62.300 0.132 0.000 0.826 572 V CB 1.246 33.159 31.823 0.150 0.000 1.009 572 V HN 0.567 nan 8.190 nan 0.000 0.431 573 L N 4.041 125.307 121.223 0.071 0.000 2.295 573 L HA 0.386 4.727 4.340 0.002 0.000 0.288 573 L C 1.052 177.984 176.870 0.102 0.000 1.079 573 L CA -0.268 54.604 54.840 0.053 0.000 0.830 573 L CB 0.685 42.750 42.059 0.010 0.000 1.200 573 L HN 0.583 nan 8.230 nan 0.000 0.438 574 D N 1.103 121.556 120.400 0.088 0.000 2.224 574 D HA -0.106 4.535 4.640 0.002 0.000 0.205 574 D C 1.824 178.177 176.300 0.087 0.000 0.965 574 D CA 1.612 55.668 54.000 0.092 0.000 0.852 574 D CB 0.458 41.294 40.800 0.061 0.000 0.947 574 D HN 0.660 nan 8.370 nan 0.000 0.494 575 T N -2.686 111.913 114.554 0.076 0.000 3.107 575 T HA 0.436 4.787 4.350 0.002 0.000 0.249 575 T C 1.071 175.820 174.700 0.082 0.000 1.096 575 T CA 0.436 62.578 62.100 0.069 0.000 1.012 575 T CB 1.009 69.911 68.868 0.056 0.000 0.977 575 T HN 0.240 nan 8.240 nan 0.000 0.527 576 G N 1.161 110.020 108.800 0.099 0.000 2.378 576 G HA2 -0.008 3.953 3.960 0.002 0.000 0.198 576 G HA3 -0.008 3.953 3.960 0.002 0.000 0.198 576 G C -0.389 174.590 174.900 0.132 0.000 1.223 576 G CA -0.328 44.842 45.100 0.117 0.000 1.088 576 G HN 0.203 nan 8.290 nan 0.000 0.530 577 L N 1.088 122.439 121.223 0.213 0.000 2.693 577 L HA 0.371 4.712 4.340 0.002 0.000 0.235 577 L C 2.767 179.844 176.870 0.345 0.000 1.127 577 L CA 0.648 55.642 54.840 0.257 0.000 0.914 577 L CB -0.365 41.918 42.059 0.373 0.000 1.193 577 L HN 0.588 nan 8.230 nan 0.000 0.502 578 R N 0.495 121.210 120.500 0.359 0.000 2.117 578 R HA -0.189 4.152 4.340 0.002 0.000 0.243 578 R C -0.465 176.015 176.300 0.300 0.000 1.143 578 R CA 1.504 57.843 56.100 0.397 0.000 0.968 578 R CB -1.604 28.805 30.300 0.180 0.000 0.863 578 R HN 0.293 nan 8.270 nan 0.000 0.444 579 P HA -0.186 nan 4.420 nan 0.000 0.218 579 P C 1.050 178.396 177.300 0.078 0.000 1.150 579 P CA 1.407 64.578 63.100 0.119 0.000 0.841 579 P CB -0.100 31.650 31.700 0.084 0.000 0.784 580 L N -4.087 117.141 121.223 0.009 0.000 2.552 580 L HA 0.026 4.367 4.340 0.002 0.000 0.227 580 L C 0.729 177.247 176.870 -0.587 0.000 1.146 580 L CA 0.410 55.088 54.840 -0.269 0.000 0.858 580 L CB -0.325 41.460 42.059 -0.456 0.000 0.969 580 L HN -0.089 nan 8.230 nan 0.000 0.451 581 F N -0.997 118.924 119.950 -0.049 0.000 2.631 581 F HA 0.301 4.829 4.527 0.002 0.000 0.328 581 F C 0.539 176.346 175.800 0.012 0.000 1.067 581 F CA -1.522 56.443 58.000 -0.058 0.000 0.969 581 F CB 0.563 39.494 39.000 -0.116 0.000 1.332 581 F HN -0.087 nan 8.300 nan 0.000 0.490 582 N N 0.324 119.145 118.700 0.202 0.000 2.340 582 N HA -0.048 4.693 4.740 0.002 0.000 0.236 582 N C -1.012 174.561 175.510 0.106 0.000 1.296 582 N CA -0.135 52.978 53.050 0.106 0.000 0.896 582 N CB 0.589 39.103 38.487 0.045 0.000 1.127 582 N HN 0.536 nan 8.380 nan 0.000 0.442 583 D N -0.204 120.227 120.400 0.051 0.000 2.359 583 D HA 0.281 4.922 4.640 0.002 0.000 0.230 583 D C -1.802 174.405 176.300 -0.156 0.000 1.118 583 D CA -2.291 51.709 54.000 0.000 0.000 0.844 583 D CB 1.219 42.055 40.800 0.060 0.000 1.059 583 D HN 0.275 nan 8.370 nan 0.000 0.493 584 P HA -0.013 nan 4.420 nan 0.000 0.222 584 P C 0.520 177.586 177.300 -0.390 0.000 1.147 584 P CA 0.867 63.658 63.100 -0.514 0.000 0.790 584 P CB -0.024 31.169 31.700 -0.845 0.000 0.780 585 F N -2.186 117.804 119.950 0.067 0.000 2.641 585 F HA 0.312 4.840 4.527 0.002 0.000 0.302 585 F C 2.255 178.075 175.800 0.034 0.000 1.098 585 F CA -0.234 57.789 58.000 0.039 0.000 1.318 585 F CB -1.025 37.994 39.000 0.031 0.000 1.035 585 F HN -0.212 nan 8.300 nan 0.000 0.551 586 K N 1.120 121.588 120.400 0.113 0.000 1.971 586 K HA 0.085 4.406 4.320 0.002 0.000 0.221 586 K C 1.778 178.425 176.600 0.079 0.000 1.050 586 K CA 2.571 58.910 56.287 0.086 0.000 0.967 586 K CB -1.344 31.185 32.500 0.048 0.000 0.733 586 K HN 0.491 nan 8.250 nan 0.000 0.445 587 S N -3.906 111.829 115.700 0.059 0.000 2.026 587 S HA 0.439 4.910 4.470 0.002 0.000 0.121 587 S C 1.092 175.710 174.600 0.030 0.000 0.593 587 S CA 1.528 59.748 58.200 0.034 0.000 1.663 587 S CB -0.658 62.552 63.200 0.016 0.000 0.929 587 S HN 1.758 nan 8.310 nan 0.000 0.407 588 K N -2.272 118.156 120.400 0.047 0.000 7.157 588 K HA 0.857 5.178 4.320 0.002 0.000 0.566 588 K C 0.148 176.784 176.600 0.059 0.000 1.319 588 K CA 1.856 58.167 56.287 0.041 0.000 1.019 588 K CB -2.098 30.418 32.500 0.027 0.000 1.491 588 K HN 2.342 nan 8.250 nan 0.000 0.809 589 Q N -3.384 116.451 119.800 0.057 0.000 2.351 589 Q HA 0.849 5.190 4.340 0.002 0.000 0.357 589 Q C 1.003 177.037 176.000 0.057 0.000 0.576 589 Q CA 2.350 58.196 55.803 0.071 0.000 1.098 589 Q CB -1.848 26.922 28.738 0.054 0.000 1.031 589 Q HN 2.930 nan 8.270 nan 0.000 0.458 590 K N -1.786 118.643 120.400 0.048 0.000 1.721 590 K HA 0.178 4.499 4.320 0.002 0.000 0.121 590 K C 1.238 177.867 176.600 0.048 0.000 1.152 590 K CA 3.786 60.098 56.287 0.041 0.000 0.360 590 K CB -2.635 29.883 32.500 0.030 0.000 0.626 590 K HN 2.559 nan 8.250 nan 0.000 0.878 591 K N 0.878 121.300 120.400 0.037 0.000 2.338 591 K HA 0.606 4.928 4.320 0.002 0.000 0.290 591 K C 0.334 176.951 176.600 0.029 0.000 1.069 591 K CA 0.449 56.757 56.287 0.035 0.000 0.941 591 K CB -0.304 32.209 32.500 0.023 0.000 1.023 591 K HN 0.900 nan 8.250 nan 0.000 0.477 592 L N 1.905 123.152 121.223 0.040 0.000 2.289 592 L HA 0.503 4.844 4.340 0.002 0.000 0.285 592 L C 0.788 177.649 176.870 -0.014 0.000 1.049 592 L CA -0.766 54.084 54.840 0.017 0.000 0.804 592 L CB 1.718 43.803 42.059 0.042 0.000 1.195 592 L HN 0.729 nan 8.230 nan 0.000 0.428 593 R N 2.791 123.250 120.500 -0.068 0.000 2.490 593 R HA 0.174 4.515 4.340 0.002 0.000 0.280 593 R C 0.301 176.493 176.300 -0.181 0.000 1.077 593 R CA -0.558 55.452 56.100 -0.151 0.000 1.065 593 R CB 0.510 30.683 30.300 -0.212 0.000 1.003 593 R HN 0.761 nan 8.270 nan 0.000 0.470 594 H N 3.159 122.212 119.070 -0.030 0.000 2.830 594 H HA -0.019 4.538 4.556 0.002 0.000 0.382 594 H C -0.137 175.158 175.328 -0.054 0.000 1.423 594 H CA -0.124 55.897 56.048 -0.044 0.000 1.464 594 H CB 0.288 30.054 29.762 0.006 0.000 1.495 594 H HN 0.362 nan 8.280 nan 0.000 0.617 595 L N 0.271 121.525 121.223 0.051 0.000 2.456 595 L HA 0.353 4.694 4.340 0.002 0.000 0.272 595 L C 0.902 177.860 176.870 0.147 0.000 1.189 595 L CA 0.089 54.922 54.840 -0.011 0.000 0.846 595 L CB 0.124 42.038 42.059 -0.242 0.000 1.111 595 L HN 0.824 nan 8.230 nan 0.000 0.475 596 K N 3.342 123.837 120.400 0.158 0.000 2.318 596 K HA 0.695 5.016 4.320 0.002 0.000 0.249 596 K C -2.853 173.822 176.600 0.125 0.000 0.942 596 K CA -1.833 54.527 56.287 0.123 0.000 0.808 596 K CB 1.242 33.759 32.500 0.029 0.000 1.189 596 K HN 0.359 nan 8.250 nan 0.000 0.428 597 P HA 0.298 nan 4.420 nan 0.000 0.276 597 P C -0.058 177.191 177.300 -0.086 0.000 1.253 597 P CA 0.017 62.871 63.100 -0.410 0.000 0.766 597 P CB 0.722 32.023 31.700 -0.665 0.000 0.845 598 Q N 2.635 122.395 119.800 -0.067 0.000 2.349 598 Q HA 0.263 4.604 4.340 0.002 0.000 0.287 598 Q C 1.835 177.920 176.000 0.141 0.000 1.044 598 Q CA 0.925 56.762 55.803 0.056 0.000 0.918 598 Q CB -0.766 27.990 28.738 0.030 0.000 1.242 598 Q HN 0.543 nan 8.270 nan 0.000 0.405 599 K N 1.466 121.918 120.400 0.086 0.000 2.218 599 K HA -0.226 4.095 4.320 0.002 0.000 0.205 599 K C 2.055 178.574 176.600 -0.135 0.000 1.046 599 K CA 1.939 58.171 56.287 -0.092 0.000 0.933 599 K CB -0.662 31.746 32.500 -0.153 0.000 0.728 599 K HN 0.822 nan 8.250 nan 0.000 0.454 600 R N 1.115 121.576 120.500 -0.064 0.000 2.113 600 R HA -0.199 4.142 4.340 0.002 0.000 0.244 600 R C 2.460 178.637 176.300 -0.204 0.000 1.142 600 R CA 2.489 58.516 56.100 -0.122 0.000 0.953 600 R CB -0.618 29.702 30.300 0.034 0.000 0.860 600 R HN 0.613 nan 8.270 nan 0.000 0.438 601 S N 0.117 115.845 115.700 0.047 0.000 2.488 601 S HA -0.161 4.310 4.470 0.002 0.000 0.246 601 S C 1.547 176.160 174.600 0.023 0.000 0.992 601 S CA 1.478 59.776 58.200 0.164 0.000 0.963 601 S CB -0.217 63.040 63.200 0.095 0.000 0.754 601 S HN 0.431 nan 8.310 nan 0.000 0.519 602 K N 1.501 121.823 120.400 -0.130 0.000 2.283 602 K HA -0.013 4.308 4.320 0.002 0.000 0.202 602 K C 2.174 178.605 176.600 -0.283 0.000 1.048 602 K CA 1.227 57.399 56.287 -0.192 0.000 0.948 602 K CB -0.183 32.108 32.500 -0.349 0.000 0.742 602 K HN 0.677 nan 8.250 nan 0.000 0.458 603 S N -0.642 114.729 115.700 -0.549 0.000 2.593 603 S HA 0.033 4.504 4.470 0.002 0.000 0.217 603 S C 0.110 174.218 174.600 -0.820 0.000 0.966 603 S CA -0.495 57.252 58.200 -0.756 0.000 0.914 603 S CB -0.010 62.567 63.200 -1.038 0.000 0.776 603 S HN 0.165 nan 8.310 nan 0.000 0.523 604 W N 1.811 123.080 121.300 -0.053 0.000 2.902 604 W HA 0.452 5.114 4.660 0.002 0.000 0.346 604 W C 0.102 176.549 176.519 -0.120 0.000 1.139 604 W CA -0.887 56.414 57.345 -0.073 0.000 1.139 604 W CB 0.978 30.389 29.460 -0.082 0.000 1.439 604 W HN 0.277 nan 8.180 nan 0.000 0.558 605 N N -0.563 118.182 118.700 0.074 0.000 2.193 605 N HA 0.039 4.780 4.740 0.002 0.000 0.210 605 N C -0.275 174.941 175.510 -0.490 0.000 1.215 605 N CA 0.064 53.039 53.050 -0.124 0.000 0.901 605 N CB 0.943 39.387 38.487 -0.071 0.000 1.060 605 N HN 0.453 nan 8.380 nan 0.000 0.508 606 Q N -0.188 119.292 119.800 -0.534 0.000 2.379 606 Q HA 0.800 5.142 4.340 0.002 0.000 0.278 606 Q C -1.674 173.811 176.000 -0.859 0.000 1.068 606 Q CA -1.023 54.091 55.803 -1.147 0.000 0.816 606 Q CB 2.912 31.148 28.738 -0.836 0.000 1.387 606 Q HN 0.247 nan 8.270 nan 0.000 0.413 607 A N 1.770 123.972 122.820 -1.030 0.000 2.475 607 A HA 0.924 5.245 4.320 0.002 0.000 0.301 607 A C -1.690 175.188 177.584 -1.177 0.000 1.059 607 A CA -0.463 51.077 52.037 -0.829 0.000 0.710 607 A CB 1.100 19.862 19.000 -0.397 0.000 1.288 607 A HN 0.554 nan 8.150 nan 0.000 0.408 608 F N 0.206 119.838 119.950 -0.532 0.000 2.601 608 F HA 0.558 5.086 4.527 0.003 0.000 0.309 608 F C -0.288 175.273 175.800 -0.398 0.000 1.089 608 F CA -0.905 56.793 58.000 -0.503 0.000 0.940 608 F CB 2.357 40.985 39.000 -0.621 0.000 1.273 608 F HN 0.301 nan 8.300 nan 0.000 0.450 609 V N 3.391 123.223 119.914 -0.136 0.000 2.370 609 V HA 0.429 4.550 4.120 0.002 0.000 0.283 609 V C -0.371 175.631 176.094 -0.152 0.000 1.023 609 V CA -0.799 61.415 62.300 -0.144 0.000 0.857 609 V CB 1.484 33.217 31.823 -0.150 0.000 0.985 609 V HN 0.557 nan 8.190 nan 0.000 0.443 610 V N 4.535 124.294 119.914 -0.258 0.000 2.498 610 V HA 0.627 4.748 4.120 0.002 0.000 0.279 610 V C 0.314 176.337 176.094 -0.118 0.000 1.048 610 V CA 0.267 62.393 62.300 -0.290 0.000 0.967 610 V CB 1.522 32.964 31.823 -0.634 0.000 0.988 610 V HN 0.914 nan 8.190 nan 0.000 0.473 611 S N 1.265 116.916 115.700 -0.081 0.000 2.550 611 S HA 0.304 4.775 4.470 0.002 0.000 0.270 611 S C 0.457 175.030 174.600 -0.044 0.000 1.145 611 S CA -0.366 57.875 58.200 0.069 0.000 0.852 611 S CB 1.865 65.238 63.200 0.288 0.000 1.119 611 S HN 0.923 nan 8.310 nan 0.000 0.465 612 D N 1.294 121.734 120.400 0.068 0.000 2.234 612 D HA 0.072 4.713 4.640 0.002 0.000 0.205 612 D C 0.791 177.179 176.300 0.146 0.000 0.962 612 D CA 0.792 54.812 54.000 0.033 0.000 0.855 612 D CB 0.126 41.067 40.800 0.234 0.000 0.951 612 D HN 0.378 nan 8.370 nan 0.000 0.500 613 T N -1.269 113.340 114.554 0.092 0.000 2.693 613 T HA 0.398 4.749 4.350 0.002 0.000 0.304 613 T C -1.559 173.085 174.700 -0.094 0.000 1.471 613 T CA -1.047 61.077 62.100 0.040 0.000 0.993 613 T CB 0.461 69.279 68.868 -0.083 0.000 1.554 613 T HN 0.043 nan 8.240 nan 0.000 0.496 614 F N 2.085 121.963 119.950 -0.120 0.000 2.459 614 F HA 0.732 5.260 4.527 0.001 0.000 0.346 614 F C 0.338 175.737 175.800 -0.669 0.000 1.128 614 F CA -0.287 57.349 58.000 -0.607 0.000 1.268 614 F CB 0.304 39.146 39.000 -0.263 0.000 1.161 614 F HN 0.582 nan 8.300 nan 0.000 0.583 615 S N 2.732 117.901 115.700 -0.885 0.000 2.752 615 S HA 0.569 5.040 4.470 0.002 0.000 0.284 615 S C -0.222 174.257 174.600 -0.201 0.000 1.189 615 S CA -1.232 56.733 58.200 -0.393 0.000 0.835 615 S CB 1.947 64.960 63.200 -0.312 0.000 1.192 615 S HN 0.772 nan 8.310 nan 0.000 0.506 616 R N 0.160 120.640 120.500 -0.033 0.000 2.509 616 R HA 0.274 4.615 4.340 0.002 0.000 0.300 616 R C -0.368 175.976 176.300 0.074 0.000 0.985 616 R CA -0.321 55.813 56.100 0.056 0.000 1.092 616 R CB 0.161 30.512 30.300 0.085 0.000 1.237 616 R HN 0.503 nan 8.270 nan 0.000 0.546 617 K N 0.959 121.393 120.400 0.057 0.000 2.485 617 K HA -0.038 4.283 4.320 0.002 0.000 0.277 617 K C 1.273 177.949 176.600 0.127 0.000 0.990 617 K CA -0.125 56.212 56.287 0.082 0.000 0.994 617 K CB 1.339 33.884 32.500 0.075 0.000 0.906 617 K HN -0.151 nan 8.250 nan 0.000 0.488 618 V N 3.928 123.906 119.914 0.107 0.000 2.490 618 V HA -0.259 3.862 4.120 0.002 0.000 0.250 618 V C 1.794 177.959 176.094 0.118 0.000 1.061 618 V CA 1.864 64.236 62.300 0.119 0.000 1.064 618 V CB -0.278 31.601 31.823 0.093 0.000 0.670 618 V HN 0.709 nan 8.190 nan 0.000 0.461 619 K N -1.324 119.148 120.400 0.120 0.000 2.097 619 K HA -0.192 4.129 4.320 0.002 0.000 0.206 619 K C 2.056 178.713 176.600 0.095 0.000 1.049 619 K CA 1.988 58.342 56.287 0.112 0.000 0.933 619 K CB -0.342 32.233 32.500 0.125 0.000 0.717 619 K HN 0.621 nan 8.250 nan 0.000 0.442 620 Y N 1.635 121.948 120.300 0.022 0.000 2.133 620 Y HA -0.185 4.366 4.550 0.002 0.000 0.287 620 Y C 1.920 177.787 175.900 -0.054 0.000 1.134 620 Y CA 1.402 59.505 58.100 0.005 0.000 1.133 620 Y CB -0.113 38.368 38.460 0.035 0.000 0.987 620 Y HN -0.074 nan 8.280 nan 0.000 0.502 621 L N -0.315 120.970 121.223 0.103 0.000 2.079 621 L HA -0.246 4.095 4.340 0.002 0.000 0.210 621 L C 2.231 178.925 176.870 -0.294 0.000 1.081 621 L CA 1.725 56.484 54.840 -0.136 0.000 0.752 621 L CB -0.631 41.263 42.059 -0.276 0.000 0.896 621 L HN 0.307 nan 8.230 nan 0.000 0.433 622 E N 0.297 120.394 120.200 -0.172 0.000 2.031 622 E HA -0.217 4.134 4.350 0.002 0.000 0.193 622 E C 2.356 178.731 176.600 -0.374 0.000 0.994 622 E CA 1.199 57.437 56.400 -0.271 0.000 0.800 622 E CB -0.216 29.479 29.700 -0.009 0.000 0.752 622 E HN 0.483 nan 8.360 nan 0.000 0.447 623 A N 1.342 124.068 122.820 -0.157 0.000 1.859 623 A HA -0.239 4.082 4.320 0.002 0.000 0.217 623 A C 2.138 179.602 177.584 -0.200 0.000 1.198 623 A CA 1.408 53.365 52.037 -0.133 0.000 0.629 623 A CB -0.817 18.035 19.000 -0.247 0.000 0.830 623 A HN 0.161 nan 8.150 nan 0.000 0.446 624 L N -0.490 120.578 121.223 -0.258 0.000 2.021 624 L HA -0.242 4.099 4.340 0.002 0.000 0.215 624 L C 2.997 179.742 176.870 -0.209 0.000 1.074 624 L CA 2.192 56.905 54.840 -0.212 0.000 0.760 624 L CB -1.361 40.605 42.059 -0.155 0.000 0.889 624 L HN 0.464 nan 8.230 nan 0.000 0.433 625 A N -1.409 121.221 122.820 -0.317 0.000 1.877 625 A HA -0.199 4.122 4.320 0.002 0.000 0.216 625 A C 1.914 179.360 177.584 -0.231 0.000 1.186 625 A CA 1.634 53.462 52.037 -0.347 0.000 0.620 625 A CB -0.822 17.859 19.000 -0.531 0.000 0.822 625 A HN 0.367 nan 8.150 nan 0.000 0.443 626 F N -0.264 119.649 119.950 -0.061 0.000 2.811 626 F HA 0.146 4.674 4.527 0.002 0.000 0.301 626 F C 1.163 176.947 175.800 -0.026 0.000 1.151 626 F CA 0.049 58.037 58.000 -0.020 0.000 1.412 626 F CB -1.181 37.877 39.000 0.096 0.000 1.113 626 F HN 0.505 nan 8.300 nan 0.000 0.579 627 N N 0.642 119.372 118.700 0.049 0.000 2.754 627 N HA -0.233 4.508 4.740 0.002 0.000 0.248 627 N C -0.657 174.806 175.510 -0.079 0.000 1.093 627 N CA -0.107 52.921 53.050 -0.036 0.000 0.699 627 N CB -0.959 37.511 38.487 -0.029 0.000 1.016 627 N HN 0.077 nan 8.380 nan 0.000 0.552 628 I N 1.344 121.875 120.570 -0.065 0.000 2.385 628 I HA 0.357 4.528 4.170 0.002 0.000 0.294 628 I C -1.923 174.023 176.117 -0.283 0.000 0.988 628 I CA -2.156 59.048 61.300 -0.160 0.000 1.265 628 I CB 1.237 39.201 38.000 -0.061 0.000 1.388 628 I HN -0.005 nan 8.210 nan 0.000 0.480 629 P HA 0.036 nan 4.420 nan 0.000 0.266 629 P C -0.964 176.138 177.300 -0.329 0.000 1.215 629 P CA -0.232 62.580 63.100 -0.480 0.000 0.763 629 P CB 0.044 31.145 31.700 -0.998 0.000 0.806 630 C N 5.234 124.353 119.300 -0.302 0.000 2.442 630 C HA 0.365 4.826 4.460 0.002 0.000 0.362 630 C C 0.820 175.768 174.990 -0.069 0.000 1.242 630 C CA -0.362 58.495 59.018 -0.268 0.000 1.741 630 C CB -1.130 26.263 27.740 -0.578 0.000 2.378 630 C HN 0.429 nan 8.230 nan 0.000 0.549 631 V N 2.186 122.071 119.914 -0.048 0.000 2.769 631 V HA 0.523 4.644 4.120 0.002 0.000 0.312 631 V C 0.082 176.236 176.094 0.101 0.000 1.061 631 V CA -0.598 61.724 62.300 0.037 0.000 0.931 631 V CB 1.300 33.043 31.823 -0.134 0.000 1.010 631 V HN 0.861 nan 8.190 nan 0.000 0.433 632 H N 4.535 123.678 119.070 0.122 0.000 2.790 632 H HA 0.245 4.802 4.556 0.003 0.000 0.358 632 H C -1.976 173.359 175.328 0.011 0.000 1.103 632 H CA -0.797 55.308 56.048 0.094 0.000 1.426 632 H CB 2.106 31.985 29.762 0.194 0.000 1.424 632 H HN 0.493 nan 8.280 nan 0.000 0.599 633 P HA -0.199 nan 4.420 nan 0.000 0.217 633 P C 1.431 178.684 177.300 -0.078 0.000 1.148 633 P CA 1.518 64.421 63.100 -0.329 0.000 0.828 633 P CB 0.197 31.568 31.700 -0.548 0.000 0.783 634 Q N -0.890 119.031 119.800 0.200 0.000 2.268 634 Q HA -0.224 4.118 4.340 0.002 0.000 0.210 634 Q C 1.789 177.579 176.000 -0.349 0.000 0.988 634 Q CA 1.515 57.374 55.803 0.093 0.000 0.883 634 Q CB -1.422 27.513 28.738 0.328 0.000 0.911 634 Q HN 0.206 nan 8.270 nan 0.000 0.430 635 F N -0.026 119.501 119.950 -0.705 0.000 2.065 635 F HA -0.229 4.299 4.527 0.001 0.000 0.298 635 F C 1.651 177.201 175.800 -0.418 0.000 1.112 635 F CA 1.826 59.246 58.000 -0.967 0.000 1.212 635 F CB -0.549 38.144 39.000 -0.512 0.000 0.975 635 F HN 0.165 nan 8.300 nan 0.000 0.476 636 I N 0.536 120.799 120.570 -0.512 0.000 2.099 636 I HA -0.379 3.792 4.170 0.002 0.000 0.239 636 I C 2.489 178.447 176.117 -0.266 0.000 1.066 636 I CA 1.978 63.026 61.300 -0.420 0.000 1.324 636 I CB -0.608 37.206 38.000 -0.310 0.000 1.037 636 I HN 0.107 nan 8.210 nan 0.000 0.401 637 K N 0.058 120.338 120.400 -0.200 0.000 2.059 637 K HA -0.319 4.002 4.320 0.002 0.000 0.212 637 K C 2.163 178.678 176.600 -0.142 0.000 1.050 637 K CA 1.983 58.194 56.287 -0.127 0.000 0.927 637 K CB -0.296 32.167 32.500 -0.061 0.000 0.714 637 K HN 0.182 nan 8.250 nan 0.000 0.447 638 Q N 0.922 120.609 119.800 -0.189 0.000 2.096 638 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 638 Q C 2.038 177.943 176.000 -0.158 0.000 0.982 638 Q CA 1.869 57.599 55.803 -0.122 0.000 0.850 638 Q CB -0.544 28.147 28.738 -0.078 0.000 0.901 638 Q HN 0.359 nan 8.270 nan 0.000 0.422 639 C N -0.328 118.794 119.300 -0.297 0.000 2.413 639 C HA -0.142 4.319 4.460 0.002 0.000 0.276 639 C C 2.528 177.362 174.990 -0.259 0.000 1.248 639 C CA 0.961 59.805 59.018 -0.289 0.000 1.742 639 C CB -1.260 26.271 27.740 -0.349 0.000 2.017 639 C HN 0.570 nan 8.230 nan 0.000 0.481 640 L N 0.407 121.486 121.223 -0.240 0.000 2.093 640 L HA -0.158 4.183 4.340 0.002 0.000 0.208 640 L C 2.618 179.408 176.870 -0.134 0.000 1.085 640 L CA 1.527 56.227 54.840 -0.235 0.000 0.755 640 L CB -0.745 41.183 42.059 -0.218 0.000 0.904 640 L HN 0.363 nan 8.230 nan 0.000 0.435 641 K N -0.079 120.264 120.400 -0.096 0.000 2.057 641 K HA -0.146 4.175 4.320 0.002 0.000 0.207 641 K C 1.894 178.468 176.600 -0.043 0.000 1.049 641 K CA 1.242 57.499 56.287 -0.051 0.000 0.931 641 K CB 0.087 32.572 32.500 -0.025 0.000 0.714 641 K HN 0.131 nan 8.250 nan 0.000 0.440 642 M N 1.227 120.795 119.600 -0.052 0.000 2.628 642 M HA -0.047 4.434 4.480 0.002 0.000 0.232 642 M C 0.220 176.488 176.300 -0.053 0.000 1.128 642 M CA 0.286 55.566 55.300 -0.035 0.000 1.040 642 M CB -1.282 31.309 32.600 -0.015 0.000 1.608 642 M HN 0.259 nan 8.290 nan 0.000 0.507 643 N N 2.957 121.607 118.700 -0.083 0.000 2.701 643 N HA -0.242 4.499 4.740 0.002 0.000 0.252 643 N C -0.444 175.001 175.510 -0.109 0.000 1.002 643 N CA 0.861 53.852 53.050 -0.099 0.000 0.758 643 N CB -0.108 38.349 38.487 -0.051 0.000 0.937 643 N HN 0.648 nan 8.380 nan 0.000 0.538 644 R N -3.369 117.048 120.500 -0.138 0.000 2.728 644 R HA 0.370 4.711 4.340 0.002 0.000 0.274 644 R C -1.316 174.917 176.300 -0.112 0.000 1.032 644 R CA -0.889 55.145 56.100 -0.109 0.000 0.866 644 R CB 0.547 30.829 30.300 -0.031 0.000 1.263 644 R HN -0.158 nan 8.270 nan 0.000 0.475 645 V N 3.255 123.153 119.914 -0.027 0.000 2.397 645 V HA 0.169 4.291 4.120 0.002 0.000 0.262 645 V C 0.871 177.080 176.094 0.192 0.000 1.047 645 V CA -0.093 62.270 62.300 0.105 0.000 1.003 645 V CB 0.518 32.512 31.823 0.284 0.000 1.037 645 V HN 0.569 nan 8.190 nan 0.000 0.480 646 V N 2.465 122.490 119.914 0.185 0.000 3.336 646 V HA 0.450 4.571 4.120 0.002 0.000 0.304 646 V C 0.453 176.814 176.094 0.443 0.000 1.073 646 V CA -0.898 61.557 62.300 0.260 0.000 1.074 646 V CB 0.981 32.939 31.823 0.225 0.000 1.161 646 V HN 0.717 nan 8.190 nan 0.000 0.460 647 D N 0.554 121.135 120.400 0.302 0.000 2.417 647 D HA 0.094 4.735 4.640 0.002 0.000 0.250 647 D C 0.625 177.093 176.300 0.279 0.000 1.166 647 D CA -0.251 53.856 54.000 0.178 0.000 0.881 647 D CB 0.735 41.535 40.800 0.001 0.000 1.164 647 D HN 0.591 nan 8.370 nan 0.000 0.467 648 F N 2.013 122.101 119.950 0.230 0.000 2.558 648 F HA 0.060 4.588 4.527 0.001 0.000 0.298 648 F C 1.986 177.825 175.800 0.064 0.000 1.119 648 F CA -0.180 57.758 58.000 -0.104 0.000 1.451 648 F CB -0.857 37.795 39.000 -0.579 0.000 1.091 648 F HN 0.206 nan 8.300 nan 0.000 0.563 649 S N 2.019 117.483 115.700 -0.394 0.000 2.380 649 S HA -0.194 4.277 4.470 0.002 0.000 0.229 649 S C -0.383 174.182 174.600 -0.059 0.000 1.050 649 S CA 2.249 60.309 58.200 -0.233 0.000 1.100 649 S CB -1.529 61.474 63.200 -0.327 0.000 0.984 649 S HN 0.327 nan 8.310 nan 0.000 0.434 650 P HA -0.042 nan 4.420 nan 0.000 0.234 650 P C -0.068 176.945 177.300 -0.477 0.000 1.162 650 P CA 1.014 63.900 63.100 -0.357 0.000 0.759 650 P CB -0.134 31.241 31.700 -0.543 0.000 0.813 651 Y N -2.707 117.660 120.300 0.112 0.000 2.641 651 Y HA 0.296 4.847 4.550 0.002 0.000 0.248 651 Y C 0.589 176.573 175.900 0.140 0.000 1.170 651 Y CA -0.935 57.249 58.100 0.141 0.000 1.201 651 Y CB 0.028 38.619 38.460 0.218 0.000 1.232 651 Y HN -0.180 nan 8.280 nan 0.000 0.537 652 L N 2.397 123.756 121.223 0.227 0.000 2.342 652 L HA 0.317 4.658 4.340 0.002 0.000 0.285 652 L C -0.175 176.795 176.870 0.168 0.000 1.095 652 L CA -0.215 54.745 54.840 0.201 0.000 0.843 652 L CB -0.226 41.961 42.059 0.213 0.000 1.201 652 L HN 0.096 nan 8.230 nan 0.000 0.445 653 L N 4.262 125.608 121.223 0.205 0.000 2.479 653 L HA 0.306 4.647 4.340 0.002 0.000 0.270 653 L C 1.162 178.163 176.870 0.218 0.000 1.236 653 L CA -0.241 54.754 54.840 0.259 0.000 0.823 653 L CB -0.001 42.285 42.059 0.377 0.000 1.098 653 L HN 0.757 nan 8.230 nan 0.000 0.500 654 A N 0.854 123.807 122.820 0.221 0.000 2.429 654 A HA 0.174 4.495 4.320 0.002 0.000 0.242 654 A C 1.245 178.881 177.584 0.087 0.000 1.088 654 A CA 0.316 52.405 52.037 0.087 0.000 0.784 654 A CB 0.183 19.180 19.000 -0.004 0.000 1.038 654 A HN 0.898 nan 8.150 nan 0.000 0.501 655 S N 0.121 115.795 115.700 -0.044 0.000 2.414 655 S HA 0.429 4.900 4.470 0.002 0.000 0.227 655 S C 0.990 175.527 174.600 -0.105 0.000 1.022 655 S CA 0.798 59.001 58.200 0.005 0.000 0.958 655 S CB -0.487 62.674 63.200 -0.064 0.000 0.797 655 S HN 2.441 nan 8.310 nan 0.000 0.493 656 G N -0.369 108.103 108.800 -0.548 0.000 2.356 656 G HA2 0.306 4.267 3.960 0.002 0.000 0.288 656 G HA3 0.306 4.267 3.960 0.002 0.000 0.288 656 G C -2.057 172.360 174.900 -0.805 0.000 1.302 656 G CA -0.806 43.712 45.100 -0.970 0.000 0.887 656 G HN 0.268 nan 8.290 nan 0.000 0.521 657 Y N 1.038 120.964 120.300 -0.623 0.000 2.331 657 Y HA 0.694 5.245 4.550 0.001 0.000 0.338 657 Y C 0.410 176.109 175.900 -0.336 0.000 0.992 657 Y CA -0.273 57.597 58.100 -0.383 0.000 1.121 657 Y CB 1.962 40.303 38.460 -0.198 0.000 1.184 657 Y HN 0.707 nan 8.280 nan 0.000 0.469 658 S N 4.568 119.838 115.700 -0.716 0.000 2.422 658 S HA 0.228 4.699 4.470 0.002 0.000 0.308 658 S C 0.257 174.574 174.600 -0.473 0.000 1.097 658 S CA -0.375 57.550 58.200 -0.457 0.000 1.099 658 S CB 0.217 63.203 63.200 -0.356 0.000 0.976 658 S HN 0.947 nan 8.310 nan 0.000 0.471 659 H N 3.447 122.512 119.070 -0.010 0.000 2.428 659 H HA 0.089 4.646 4.556 0.002 0.000 0.296 659 H C 2.267 177.593 175.328 -0.003 0.000 1.062 659 H CA 1.516 57.614 56.048 0.083 0.000 1.350 659 H CB 0.079 29.921 29.762 0.133 0.000 1.403 659 H HN 0.600 nan 8.280 nan 0.000 0.533 660 R N 0.799 121.337 120.500 0.063 0.000 2.103 660 R HA -0.140 4.201 4.340 0.002 0.000 0.242 660 R C 0.985 177.268 176.300 -0.028 0.000 1.142 660 R CA 1.648 57.758 56.100 0.015 0.000 0.960 660 R CB -0.072 30.218 30.300 -0.018 0.000 0.858 660 R HN 0.346 nan 8.270 nan 0.000 0.439 661 L N -0.605 120.556 121.223 -0.103 0.000 2.766 661 L HA 0.181 4.522 4.340 0.002 0.000 0.242 661 L C -0.217 176.562 176.870 -0.151 0.000 1.136 661 L CA -0.284 54.484 54.840 -0.120 0.000 0.933 661 L CB 0.443 42.411 42.059 -0.150 0.000 1.241 661 L HN 0.118 nan 8.230 nan 0.000 0.522 662 D N 1.798 122.077 120.400 -0.201 0.000 2.737 662 D HA -0.170 4.471 4.640 0.002 0.000 0.238 662 D C -0.452 175.633 176.300 -0.358 0.000 1.157 662 D CA 1.153 55.042 54.000 -0.185 0.000 0.694 662 D CB -0.684 40.147 40.800 0.051 0.000 1.021 662 D HN 0.523 nan 8.370 nan 0.000 0.420 663 C N -2.732 116.088 119.300 -0.801 0.000 3.312 663 C HA 0.655 5.116 4.460 0.002 0.000 0.332 663 C C 0.077 174.667 174.990 -0.668 0.000 1.340 663 C CA -0.790 57.901 59.018 -0.544 0.000 1.265 663 C CB 1.850 29.436 27.740 -0.256 0.000 1.563 663 C HN 0.214 nan 8.230 nan 0.000 0.471 664 T N 2.524 116.905 114.554 -0.289 0.000 2.771 664 T HA 0.575 4.927 4.350 0.002 0.000 0.291 664 T C -0.031 174.535 174.700 -0.223 0.000 0.954 664 T CA -0.083 61.868 62.100 -0.247 0.000 1.045 664 T CB 0.454 69.283 68.868 -0.065 0.000 0.917 664 T HN 0.571 nan 8.240 nan 0.000 0.484 665 L N 1.742 122.806 121.223 -0.264 0.000 2.358 665 L HA 0.538 4.879 4.340 0.002 0.000 0.268 665 L C 0.671 177.456 176.870 -0.143 0.000 1.032 665 L CA -0.974 53.754 54.840 -0.186 0.000 0.805 665 L CB 1.348 43.294 42.059 -0.188 0.000 1.253 665 L HN 0.538 nan 8.230 nan 0.000 0.452 666 S N -0.123 115.520 115.700 -0.094 0.000 2.616 666 S HA 0.293 4.764 4.470 0.002 0.000 0.277 666 S C -0.392 174.175 174.600 -0.055 0.000 1.234 666 S CA -0.739 57.427 58.200 -0.056 0.000 1.028 666 S CB 1.302 64.478 63.200 -0.039 0.000 0.988 666 S HN 0.435 nan 8.310 nan 0.000 0.522 667 Q N 1.050 120.834 119.800 -0.026 0.000 2.394 667 Q HA 0.346 4.687 4.340 0.002 0.000 0.248 667 Q C -0.456 175.524 176.000 -0.032 0.000 0.992 667 Q CA 0.162 55.946 55.803 -0.033 0.000 0.888 667 Q CB 0.595 29.321 28.738 -0.019 0.000 1.257 667 Q HN 0.436 nan 8.270 nan 0.000 0.462 668 R N 1.974 122.445 120.500 -0.048 0.000 2.539 668 R HA 0.447 4.789 4.340 0.002 0.000 0.295 668 R C -1.161 175.106 176.300 -0.056 0.000 1.138 668 R CA -0.283 55.790 56.100 -0.044 0.000 0.936 668 R CB 0.866 31.135 30.300 -0.051 0.000 1.182 668 R HN 0.496 nan 8.270 nan 0.000 0.459 669 I N 1.889 122.433 120.570 -0.043 0.000 2.420 669 I HA 0.124 4.296 4.170 0.002 0.000 0.282 669 I C 0.436 176.501 176.117 -0.086 0.000 1.019 669 I CA -0.556 60.697 61.300 -0.079 0.000 1.130 669 I CB 1.694 39.649 38.000 -0.075 0.000 1.262 669 I HN 0.488 nan 8.210 nan 0.000 0.454 670 E N 8.131 128.271 120.200 -0.100 0.000 2.652 670 E HA -0.004 4.347 4.350 0.002 0.000 0.255 670 E C -2.133 174.391 176.600 -0.126 0.000 0.952 670 E CA -1.072 55.277 56.400 -0.086 0.000 0.947 670 E CB 0.593 30.252 29.700 -0.068 0.000 0.912 670 E HN 0.216 nan 8.360 nan 0.000 0.489 671 P HA -0.045 nan 4.420 nan 0.000 0.269 671 P C -0.666 176.624 177.300 -0.015 0.000 1.217 671 P CA 0.116 63.182 63.100 -0.058 0.000 0.783 671 P CB 0.233 31.927 31.700 -0.010 0.000 0.898 672 F N 1.142 121.166 119.950 0.123 0.000 2.487 672 F HA 0.079 4.607 4.527 0.002 0.000 0.364 672 F C 1.134 176.974 175.800 0.066 0.000 1.126 672 F CA -0.279 57.772 58.000 0.086 0.000 1.135 672 F CB -0.740 38.332 39.000 0.119 0.000 1.127 672 F HN 0.186 nan 8.300 nan 0.000 0.559 673 D N 2.909 123.455 120.400 0.244 0.000 2.402 673 D HA 0.014 4.655 4.640 0.002 0.000 0.235 673 D C 0.639 177.015 176.300 0.126 0.000 1.226 673 D CA -0.207 53.880 54.000 0.145 0.000 0.918 673 D CB 0.357 41.215 40.800 0.096 0.000 1.043 673 D HN 0.499 nan 8.370 nan 0.000 0.506 674 T N 0.697 115.321 114.554 0.116 0.000 3.792 674 T HA 0.059 4.410 4.350 0.002 0.000 0.233 674 T C 1.170 175.901 174.700 0.053 0.000 0.860 674 T CA 0.169 62.316 62.100 0.078 0.000 0.915 674 T CB -0.670 68.249 68.868 0.086 0.000 1.216 674 T HN 0.394 nan 8.240 nan 0.000 0.664 675 T N -3.810 110.773 114.554 0.049 0.000 3.041 675 T HA 0.217 4.568 4.350 0.002 0.000 0.276 675 T C -0.417 174.301 174.700 0.030 0.000 0.948 675 T CA -0.433 61.687 62.100 0.033 0.000 0.885 675 T CB 0.402 69.289 68.868 0.032 0.000 1.175 675 T HN 0.240 nan 8.240 nan 0.000 0.529 676 D N 3.111 123.536 120.400 0.041 0.000 2.308 676 D HA 0.488 5.129 4.640 0.002 0.000 0.242 676 D C 0.222 176.543 176.300 0.034 0.000 1.059 676 D CA -0.184 53.843 54.000 0.044 0.000 0.830 676 D CB 1.998 42.833 40.800 0.059 0.000 1.161 676 D HN 0.467 nan 8.370 nan 0.000 0.494 677 S N 1.338 117.059 115.700 0.035 0.000 2.589 677 S HA 0.119 4.590 4.470 0.002 0.000 0.265 677 S C 1.756 176.381 174.600 0.042 0.000 1.342 677 S CA -0.618 57.598 58.200 0.027 0.000 1.005 677 S CB 0.733 63.948 63.200 0.024 0.000 0.909 677 S HN 0.461 nan 8.310 nan 0.000 0.555 678 L N 0.159 121.397 121.223 0.025 0.000 2.021 678 L HA -0.185 4.156 4.340 0.002 0.000 0.215 678 L C 2.428 179.302 176.870 0.007 0.000 1.074 678 L CA 2.382 57.227 54.840 0.008 0.000 0.760 678 L CB -0.899 41.166 42.059 0.009 0.000 0.889 678 L HN 0.868 nan 8.230 nan 0.000 0.433 679 Y N 1.279 121.532 120.300 -0.079 0.000 2.040 679 Y HA -0.394 4.157 4.550 0.002 0.000 0.275 679 Y C 2.454 178.318 175.900 -0.060 0.000 1.171 679 Y CA 2.145 60.186 58.100 -0.100 0.000 1.123 679 Y CB -0.279 38.120 38.460 -0.100 0.000 0.963 679 Y HN 0.271 nan 8.280 nan 0.000 0.493 680 D N -0.118 120.394 120.400 0.187 0.000 2.108 680 D HA -0.268 4.373 4.640 0.002 0.000 0.190 680 D C 2.299 178.594 176.300 -0.008 0.000 0.995 680 D CA 1.935 55.996 54.000 0.101 0.000 0.834 680 D CB -0.675 40.187 40.800 0.103 0.000 0.967 680 D HN 0.432 nan 8.370 nan 0.000 0.446 681 R N 0.791 121.301 120.500 0.018 0.000 2.097 681 R HA -0.153 4.188 4.340 0.002 0.000 0.236 681 R C 2.591 178.882 176.300 -0.015 0.000 1.135 681 R CA 1.282 57.398 56.100 0.026 0.000 0.934 681 R CB -0.688 29.669 30.300 0.096 0.000 0.846 681 R HN 0.179 nan 8.270 nan 0.000 0.431 682 L N 0.841 122.033 121.223 -0.053 0.000 2.191 682 L HA -0.156 4.185 4.340 0.002 0.000 0.212 682 L C 2.563 179.390 176.870 -0.070 0.000 1.103 682 L CA 0.850 55.662 54.840 -0.047 0.000 0.769 682 L CB -0.220 41.740 42.059 -0.164 0.000 0.908 682 L HN 0.390 nan 8.230 nan 0.000 0.438 683 L N -0.992 120.115 121.223 -0.193 0.000 2.209 683 L HA 0.051 4.392 4.340 0.002 0.000 0.207 683 L C 2.449 179.266 176.870 -0.089 0.000 1.094 683 L CA 1.115 55.840 54.840 -0.192 0.000 0.790 683 L CB -0.153 41.671 42.059 -0.392 0.000 0.932 683 L HN 0.076 nan 8.230 nan 0.000 0.447 684 A N -0.023 122.751 122.820 -0.077 0.000 2.119 684 A HA -0.058 4.263 4.320 0.002 0.000 0.216 684 A C 1.492 179.017 177.584 -0.097 0.000 1.152 684 A CA -0.007 51.988 52.037 -0.070 0.000 0.708 684 A CB -0.497 18.475 19.000 -0.046 0.000 0.805 684 A HN 0.446 nan 8.150 nan 0.000 0.460 685 R N 1.427 121.886 120.500 -0.069 0.000 2.483 685 R HA 0.050 4.391 4.340 0.002 0.000 0.329 685 R C -0.945 175.263 176.300 -0.152 0.000 0.961 685 R CA 0.367 56.422 56.100 -0.074 0.000 1.041 685 R CB 0.015 30.316 30.300 0.002 0.000 0.930 685 R HN 0.218 nan 8.270 nan 0.000 0.413 686 K N 3.509 123.747 120.400 -0.270 0.000 2.253 686 K HA 0.200 4.522 4.320 0.002 0.000 0.277 686 K C 0.304 176.778 176.600 -0.211 0.000 1.053 686 K CA -0.429 55.561 56.287 -0.495 0.000 0.892 686 K CB 1.809 33.743 32.500 -0.943 0.000 1.102 686 K HN 0.783 nan 8.250 nan 0.000 0.469 687 G N 3.077 111.847 108.800 -0.050 0.000 2.699 687 G HA2 0.011 3.973 3.960 0.002 0.000 0.246 687 G HA3 0.011 3.973 3.960 0.002 0.000 0.246 687 G C -1.606 173.322 174.900 0.046 0.000 1.219 687 G CA -1.037 44.074 45.100 0.018 0.000 0.866 687 G HN 0.354 nan 8.290 nan 0.000 0.572 688 P HA 0.002 nan 4.420 nan 0.000 0.221 688 P C 1.266 178.600 177.300 0.056 0.000 1.150 688 P CA 0.753 63.861 63.100 0.014 0.000 0.800 688 P CB 0.215 31.893 31.700 -0.036 0.000 0.787 689 L N -1.740 119.527 121.223 0.074 0.000 2.791 689 L HA 0.231 4.572 4.340 0.002 0.000 0.239 689 L C 0.452 177.379 176.870 0.094 0.000 1.203 689 L CA -0.760 54.140 54.840 0.101 0.000 1.002 689 L CB -0.608 41.521 42.059 0.118 0.000 1.295 689 L HN -0.069 nan 8.230 nan 0.000 0.504 690 F N 1.301 121.224 119.950 -0.046 0.000 2.571 690 F HA 0.359 4.887 4.527 0.002 0.000 0.384 690 F C 1.340 177.110 175.800 -0.050 0.000 1.058 690 F CA 1.135 59.081 58.000 -0.092 0.000 1.200 690 F CB 0.514 39.453 39.000 -0.101 0.000 1.077 690 F HN 0.250 nan 8.300 nan 0.000 0.558 691 G N 4.494 112.873 108.800 -0.701 0.000 2.358 691 G HA2 -0.319 3.642 3.960 0.002 0.000 0.224 691 G HA3 -0.319 3.642 3.960 0.002 0.000 0.224 691 G C 0.595 175.372 174.900 -0.204 0.000 1.073 691 G CA 0.027 44.824 45.100 -0.504 0.000 0.635 691 G HN 0.730 nan 8.290 nan 0.000 0.509 692 K N 2.049 122.390 120.400 -0.098 0.000 2.530 692 K HA 0.432 4.753 4.320 0.002 0.000 0.280 692 K C 0.533 177.120 176.600 -0.021 0.000 1.004 692 K CA 1.139 57.413 56.287 -0.021 0.000 1.071 692 K CB 0.147 32.680 32.500 0.054 0.000 0.876 692 K HN 0.726 nan 8.250 nan 0.000 0.487 693 K N 4.794 125.184 120.400 -0.018 0.000 2.265 693 K HA 0.383 4.704 4.320 0.002 0.000 0.267 693 K C -0.525 176.074 176.600 -0.002 0.000 0.994 693 K CA -0.443 55.840 56.287 -0.007 0.000 0.860 693 K CB 0.467 32.958 32.500 -0.014 0.000 1.099 693 K HN 0.602 nan 8.250 nan 0.000 0.448 694 I N 2.763 123.348 120.570 0.025 0.000 2.465 694 I HA 0.401 4.572 4.170 0.002 0.000 0.291 694 I C -0.457 175.692 176.117 0.053 0.000 1.014 694 I CA -1.006 60.308 61.300 0.024 0.000 1.093 694 I CB 1.934 39.976 38.000 0.069 0.000 1.267 694 I HN 0.524 nan 8.210 nan 0.000 0.431 695 L N 6.250 127.485 121.223 0.020 0.000 2.282 695 L HA 0.456 4.797 4.340 0.002 0.000 0.288 695 L C -0.911 176.002 176.870 0.071 0.000 1.033 695 L CA -0.376 54.495 54.840 0.052 0.000 0.807 695 L CB 1.188 43.254 42.059 0.012 0.000 1.209 695 L HN 0.488 nan 8.230 nan 0.000 0.423 696 F N 5.808 125.763 119.950 0.009 0.000 2.403 696 F HA 0.444 4.972 4.527 0.002 0.000 0.355 696 F C 0.224 176.030 175.800 0.011 0.000 1.119 696 F CA -1.164 56.845 58.000 0.014 0.000 1.007 696 F CB 1.059 40.084 39.000 0.042 0.000 1.194 696 F HN 0.272 nan 8.300 nan 0.000 0.443 697 I N 5.958 126.634 120.570 0.177 0.000 2.291 697 I HA 0.581 4.752 4.170 0.002 0.000 0.290 697 I C -0.393 175.863 176.117 0.231 0.000 1.050 697 I CA -0.386 61.011 61.300 0.162 0.000 1.245 697 I CB 0.065 38.089 38.000 0.039 0.000 1.405 697 I HN 0.438 nan 8.210 nan 0.000 0.478 698 I N 6.295 127.011 120.570 0.243 0.000 2.509 698 I HA 0.870 5.041 4.170 0.002 0.000 0.293 698 I C -2.484 173.684 176.117 0.086 0.000 1.020 698 I CA -1.921 59.486 61.300 0.178 0.000 1.088 698 I CB 1.215 39.307 38.000 0.153 0.000 1.267 698 I HN 0.557 nan 8.210 nan 0.000 0.430 711 T N -1.539 112.975 114.554 -0.068 0.000 3.705 711 T HA 0.834 5.185 4.350 0.002 0.000 0.342 711 T C 0.522 175.200 174.700 -0.036 0.000 1.043 711 T CA 1.729 63.802 62.100 -0.045 0.000 1.071 711 T CB -0.416 68.434 68.868 -0.031 0.000 1.124 711 T HN 1.839 nan 8.240 nan 0.000 0.467 712 E N 1.458 121.638 120.200 -0.034 0.000 3.859 712 E HA -0.403 3.948 4.350 0.002 0.000 0.218 712 E C 1.591 178.177 176.600 -0.024 0.000 1.195 712 E CA 3.078 59.464 56.400 -0.024 0.000 2.145 712 E CB -1.911 27.781 29.700 -0.014 0.000 1.807 712 E HN 1.746 nan 8.360 nan 0.000 0.338 713 Q N 1.258 121.050 119.800 -0.014 0.000 2.096 713 Q HA 0.262 4.604 4.340 0.002 0.000 0.197 713 Q C 2.632 178.621 176.000 -0.017 0.000 0.964 713 Q CA 3.084 58.885 55.803 -0.003 0.000 0.838 713 Q CB -0.776 27.971 28.738 0.016 0.000 0.906 713 Q HN 1.192 nan 8.270 nan 0.000 0.444 714 G N -0.216 108.564 108.800 -0.034 0.000 2.507 714 G HA2 -0.403 3.559 3.960 0.002 0.000 0.221 714 G HA3 -0.403 3.559 3.960 0.002 0.000 0.221 714 G C 1.527 176.350 174.900 -0.129 0.000 1.119 714 G CA 1.630 46.686 45.100 -0.073 0.000 0.751 714 G HN 0.612 nan 8.290 nan 0.000 0.574 715 Q N -0.272 119.458 119.800 -0.116 0.000 2.096 715 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 715 Q C 2.676 178.584 176.000 -0.153 0.000 0.982 715 Q CA 3.237 58.954 55.803 -0.144 0.000 0.850 715 Q CB -1.124 27.554 28.738 -0.100 0.000 0.901 715 Q HN 0.758 nan 8.270 nan 0.000 0.422 716 K N 0.260 120.597 120.400 -0.105 0.000 2.148 716 K HA 0.407 4.729 4.320 0.002 0.000 0.204 716 K C 2.586 179.106 176.600 -0.133 0.000 1.050 716 K CA 1.656 57.870 56.287 -0.120 0.000 0.942 716 K CB -1.057 31.422 32.500 -0.034 0.000 0.724 716 K HN 0.965 nan 8.250 nan 0.000 0.446 717 A N 1.290 124.088 122.820 -0.037 0.000 1.858 717 A HA -0.006 4.315 4.320 0.002 0.000 0.216 717 A C 2.434 179.901 177.584 -0.196 0.000 1.190 717 A CA 1.537 53.595 52.037 0.036 0.000 0.617 717 A CB -0.413 18.582 19.000 -0.008 0.000 0.827 717 A HN 0.428 nan 8.150 nan 0.000 0.443 718 L N -0.673 120.361 121.223 -0.315 0.000 2.079 718 L HA -0.253 4.088 4.340 0.002 0.000 0.210 718 L C 3.098 179.844 176.870 -0.206 0.000 1.081 718 L CA 1.104 55.709 54.840 -0.391 0.000 0.752 718 L CB -0.892 40.806 42.059 -0.601 0.000 0.896 718 L HN 0.476 nan 8.230 nan 0.000 0.433 719 A N -0.312 122.349 122.820 -0.265 0.000 1.927 719 A HA -0.277 4.044 4.320 0.002 0.000 0.220 719 A C 2.106 179.411 177.584 -0.464 0.000 1.185 719 A CA 1.957 53.766 52.037 -0.380 0.000 0.639 719 A CB -0.826 17.917 19.000 -0.429 0.000 0.820 719 A HN 0.459 nan 8.150 nan 0.000 0.451 720 H N -1.053 117.973 119.070 -0.074 0.000 2.357 720 H HA -0.043 4.514 4.556 0.002 0.000 0.301 720 H C 2.375 177.800 175.328 0.162 0.000 1.082 720 H CA 1.541 57.664 56.048 0.125 0.000 1.342 720 H CB -0.775 29.192 29.762 0.342 0.000 1.389 720 H HN 0.290 nan 8.280 nan 0.000 0.511 721 V N 1.019 121.045 119.914 0.186 0.000 2.332 721 V HA -0.301 3.820 4.120 0.002 0.000 0.248 721 V C 2.271 178.495 176.094 0.217 0.000 1.055 721 V CA 1.863 64.266 62.300 0.172 0.000 1.038 721 V CB -0.815 31.016 31.823 0.014 0.000 0.651 721 V HN 0.325 nan 8.190 nan 0.000 0.450 722 Y N 0.855 121.207 120.300 0.087 0.000 2.081 722 Y HA -0.341 4.210 4.550 0.002 0.000 0.280 722 Y C 2.598 178.517 175.900 0.033 0.000 1.163 722 Y CA 2.391 60.522 58.100 0.052 0.000 1.135 722 Y CB -0.549 37.899 38.460 -0.020 0.000 0.970 722 Y HN 0.434 nan 8.280 nan 0.000 0.498 723 H N -1.233 117.977 119.070 0.233 0.000 2.352 723 H HA -0.170 4.388 4.556 0.002 0.000 0.299 723 H C 2.317 177.669 175.328 0.040 0.000 1.097 723 H CA 0.685 56.780 56.048 0.079 0.000 1.311 723 H CB -0.275 29.561 29.762 0.123 0.000 1.377 723 H HN 0.477 nan 8.280 nan 0.000 0.504 724 A N 1.180 124.149 122.820 0.248 0.000 1.883 724 A HA -0.168 4.153 4.320 0.002 0.000 0.217 724 A C 2.394 180.045 177.584 0.111 0.000 1.186 724 A CA 1.409 53.570 52.037 0.206 0.000 0.624 724 A CB -0.832 18.328 19.000 0.266 0.000 0.822 724 A HN 0.288 nan 8.150 nan 0.000 0.444 725 L N -0.833 120.422 121.223 0.053 0.000 1.994 725 L HA -0.224 4.117 4.340 0.002 0.000 0.208 725 L C 3.118 179.957 176.870 -0.052 0.000 1.071 725 L CA 1.209 56.042 54.840 -0.012 0.000 0.745 725 L CB -0.613 41.366 42.059 -0.133 0.000 0.892 725 L HN 0.442 nan 8.230 nan 0.000 0.431 726 A N -0.242 122.483 122.820 -0.158 0.000 2.032 726 A HA -0.171 4.150 4.320 0.002 0.000 0.221 726 A C 2.057 179.615 177.584 -0.043 0.000 1.165 726 A CA 1.429 53.382 52.037 -0.141 0.000 0.645 726 A CB -0.695 18.104 19.000 -0.335 0.000 0.807 726 A HN 0.429 nan 8.150 nan 0.000 0.453 727 L N -1.048 120.164 121.223 -0.019 0.000 2.627 727 L HA 0.212 4.553 4.340 0.002 0.000 0.232 727 L C 1.526 178.418 176.870 0.036 0.000 1.150 727 L CA 0.463 55.304 54.840 0.002 0.000 0.917 727 L CB -0.196 41.867 42.059 0.007 0.000 1.104 727 L HN 0.584 nan 8.230 nan 0.000 0.445 728 G N -0.196 108.624 108.800 0.034 0.000 2.143 728 G HA2 -0.245 3.716 3.960 0.002 0.000 0.249 728 G HA3 -0.245 3.716 3.960 0.002 0.000 0.249 728 G C 0.275 175.146 174.900 -0.050 0.000 0.981 728 G CA 0.066 45.175 45.100 0.014 0.000 0.665 728 G HN 0.502 nan 8.290 nan 0.000 0.528 729 A N -0.445 122.388 122.820 0.022 0.000 2.282 729 A HA 0.671 4.993 4.320 0.002 0.000 0.319 729 A C -0.253 177.374 177.584 0.071 0.000 1.121 729 A CA -0.370 51.684 52.037 0.029 0.000 0.836 729 A CB 0.804 19.861 19.000 0.096 0.000 1.146 729 A HN 0.143 nan 8.150 nan 0.000 0.494 730 D N 1.303 121.735 120.400 0.053 0.000 2.412 730 D HA 0.408 5.050 4.640 0.002 0.000 0.224 730 D C -0.684 175.660 176.300 0.074 0.000 1.093 730 D CA 0.172 54.220 54.000 0.080 0.000 0.850 730 D CB 1.516 42.347 40.800 0.052 0.000 1.046 730 D HN 0.148 nan 8.370 nan 0.000 0.507 731 V N 2.578 122.548 119.914 0.094 0.000 2.567 731 V HA 0.276 4.397 4.120 0.002 0.000 0.289 731 V C 0.319 176.472 176.094 0.098 0.000 1.049 731 V CA -0.462 61.908 62.300 0.117 0.000 0.969 731 V CB 1.930 33.847 31.823 0.158 0.000 0.995 731 V HN 0.441 nan 8.190 nan 0.000 0.471 732 E N 3.714 123.977 120.200 0.106 0.000 2.246 732 E HA 0.489 4.840 4.350 0.002 0.000 0.266 732 E C -1.417 175.252 176.600 0.114 0.000 0.880 732 E CA -0.625 55.828 56.400 0.088 0.000 0.762 732 E CB 1.621 31.358 29.700 0.061 0.000 1.180 732 E HN 0.621 nan 8.360 nan 0.000 0.416 733 I N 3.927 124.557 120.570 0.099 0.000 2.297 733 I HA 0.409 4.580 4.170 0.002 0.000 0.291 733 I C 0.569 176.736 176.117 0.084 0.000 1.033 733 I CA -0.093 61.271 61.300 0.108 0.000 1.253 733 I CB 0.942 38.973 38.000 0.052 0.000 1.396 733 I HN 0.548 nan 8.210 nan 0.000 0.476 734 R N 6.890 127.447 120.500 0.096 0.000 2.828 734 R HA 0.649 4.990 4.340 0.002 0.000 0.264 734 R C -2.573 173.767 176.300 0.067 0.000 1.022 734 R CA -1.676 54.463 56.100 0.065 0.000 1.021 734 R CB -0.241 30.089 30.300 0.051 0.000 1.163 734 R HN 0.328 nan 8.270 nan 0.000 0.494 735 P HA 0.062 nan 4.420 nan 0.000 0.220 735 P C -0.414 176.904 177.300 0.031 0.000 1.154 735 P CA 0.818 63.942 63.100 0.039 0.000 0.830 735 P CB 0.465 32.179 31.700 0.024 0.000 0.803 736 N N -2.387 116.327 118.700 0.024 0.000 2.357 736 N HA 0.201 4.942 4.740 0.002 0.000 0.284 736 N C 0.543 176.063 175.510 0.017 0.000 1.236 736 N CA -0.605 52.454 53.050 0.016 0.000 0.774 736 N CB 1.111 39.602 38.487 0.007 0.000 1.534 736 N HN -0.430 nan 8.380 nan 0.000 0.478 737 V N 1.584 121.508 119.914 0.015 0.000 2.255 737 V HA 0.106 4.228 4.120 0.002 0.000 0.243 737 V C 1.678 177.797 176.094 0.042 0.000 1.038 737 V CA 2.083 64.396 62.300 0.022 0.000 1.008 737 V CB -1.630 30.200 31.823 0.012 0.000 0.645 737 V HN 1.013 nan 8.190 nan 0.000 0.449 738 A N -0.032 122.821 122.820 0.056 0.000 5.090 738 A HA -0.366 3.955 4.320 0.002 0.000 0.306 738 A C 1.136 178.905 177.584 0.309 0.000 1.990 738 A CA 1.838 53.928 52.037 0.088 0.000 0.714 738 A CB -1.647 17.341 19.000 -0.019 0.000 1.281 738 A HN 0.681 nan 8.150 nan 0.000 0.362 739 H N -0.317 118.748 119.070 -0.008 0.000 2.785 739 H HA 0.591 5.148 4.556 0.002 0.000 0.268 739 H C 0.236 175.558 175.328 -0.010 0.000 1.153 739 H CA 0.161 56.203 56.048 -0.010 0.000 1.111 739 H CB -0.150 29.607 29.762 -0.007 0.000 1.633 739 H HN 0.462 nan 8.280 nan 0.000 0.576 740 L N 1.326 122.610 121.223 0.103 0.000 2.483 740 L HA 0.259 4.600 4.340 0.002 0.000 0.275 740 L C 1.083 177.967 176.870 0.024 0.000 1.220 740 L CA 0.153 55.024 54.840 0.052 0.000 0.833 740 L CB 0.331 42.412 42.059 0.036 0.000 1.102 740 L HN 0.373 nan 8.230 nan 0.000 0.490 741 E N 1.593 121.801 120.200 0.014 0.000 2.283 741 E HA 0.500 4.851 4.350 0.002 0.000 0.278 741 E C -0.515 176.081 176.600 -0.007 0.000 1.027 741 E CA -0.273 56.126 56.400 -0.002 0.000 0.843 741 E CB 1.207 30.906 29.700 -0.002 0.000 1.062 741 E HN 0.795 nan 8.360 nan 0.000 0.401 742 c N -0.172 118.416 118.600 -0.020 0.000 3.284 742 c HA 0.613 5.184 4.570 0.002 0.000 0.338 742 c C 0.331 174.395 174.090 -0.042 0.000 1.237 742 c CA -0.736 55.576 56.329 -0.028 0.000 1.276 742 c CB 1.312 43.803 42.510 -0.032 0.000 1.601 742 c HN 0.749 nan 8.230 nan 0.000 0.494 743 D N 0.720 121.093 120.400 -0.046 0.000 2.216 743 D HA 0.193 4.834 4.640 0.002 0.000 0.208 743 D C 0.445 176.687 176.300 -0.097 0.000 0.960 743 D CA 1.862 55.830 54.000 -0.054 0.000 0.861 743 D CB 0.438 41.217 40.800 -0.035 0.000 0.985 743 D HN 0.750 nan 8.370 nan 0.000 0.493 744 L N -2.459 118.687 121.223 -0.128 0.000 2.775 744 L HA 0.485 4.826 4.340 0.002 0.000 0.263 744 L C -1.535 175.218 176.870 -0.195 0.000 1.017 744 L CA -1.030 53.688 54.840 -0.204 0.000 0.891 744 L CB 1.632 43.479 42.059 -0.353 0.000 1.482 744 L HN -0.301 nan 8.230 nan 0.000 0.410 745 I N 2.059 122.496 120.570 -0.222 0.000 2.404 745 I HA 0.450 4.621 4.170 0.002 0.000 0.293 745 I C -0.948 175.001 176.117 -0.280 0.000 0.992 745 I CA -0.704 60.478 61.300 -0.195 0.000 1.149 745 I CB 1.914 39.825 38.000 -0.149 0.000 1.315 745 I HN 0.460 nan 8.210 nan 0.000 0.446 746 L N 6.886 127.913 121.223 -0.327 0.000 2.313 746 L HA 0.400 4.741 4.340 0.002 0.000 0.273 746 L C 0.050 176.477 176.870 -0.737 0.000 1.028 746 L CA -0.045 54.489 54.840 -0.510 0.000 0.871 746 L CB 1.086 42.837 42.059 -0.513 0.000 1.242 746 L HN 0.748 nan 8.230 nan 0.000 0.434 747 T N 1.842 116.116 114.554 -0.466 0.000 2.928 747 T HA 0.510 4.861 4.350 0.002 0.000 0.284 747 T C 0.348 174.861 174.700 -0.312 0.000 1.008 747 T CA -0.839 61.041 62.100 -0.367 0.000 1.057 747 T CB 1.502 70.257 68.868 -0.189 0.000 1.018 747 T HN 0.452 nan 8.240 nan 0.000 0.493 748 M N 2.943 122.435 119.600 -0.180 0.000 2.188 748 M HA 0.410 4.891 4.480 0.002 0.000 0.354 748 M C 1.362 177.640 176.300 -0.037 0.000 1.342 748 M CA 1.338 56.605 55.300 -0.054 0.000 1.117 748 M CB -0.480 32.177 32.600 0.095 0.000 1.670 748 M HN 1.236 nan 8.290 nan 0.000 0.466 749 D N 2.228 122.607 120.400 -0.035 0.000 4.454 749 D HA -0.143 4.498 4.640 0.002 0.000 0.140 749 D C 0.402 176.676 176.300 -0.043 0.000 0.720 749 D CA 1.112 55.098 54.000 -0.023 0.000 1.158 749 D CB -1.595 39.203 40.800 -0.003 0.000 0.598 749 D HN 0.993 nan 8.370 nan 0.000 0.553 750 G N -1.342 107.436 108.800 -0.036 0.000 2.733 750 G HA2 0.698 4.659 3.960 0.002 0.000 0.288 750 G HA3 0.698 4.659 3.960 0.002 0.000 0.288 750 G C -0.195 174.680 174.900 -0.042 0.000 1.373 750 G CA 1.176 46.249 45.100 -0.045 0.000 0.895 750 G HN 1.316 nan 8.290 nan 0.000 0.479 751 N N -1.925 116.748 118.700 -0.046 0.000 3.110 751 N HA -0.040 4.701 4.740 0.002 0.000 0.377 751 N C -0.507 174.977 175.510 -0.043 0.000 1.177 751 N CA 0.250 53.277 53.050 -0.038 0.000 0.844 751 N CB -0.478 37.989 38.487 -0.034 0.000 2.432 751 N HN 1.763 nan 8.380 nan 0.000 0.360 752 I N 1.224 121.769 120.570 -0.042 0.000 7.699 752 I HA -0.244 3.927 4.170 0.002 0.000 0.126 752 I C 0.908 177.006 176.117 -0.031 0.000 1.644 752 I CA 0.189 61.465 61.300 -0.040 0.000 2.307 752 I CB -0.239 37.725 38.000 -0.060 0.000 3.328 752 I HN 0.402 nan 8.210 nan 0.000 0.244 753 V N 4.984 124.886 119.914 -0.020 0.000 2.232 753 V HA -0.205 3.916 4.120 0.002 0.000 0.241 753 V C 1.526 177.608 176.094 -0.019 0.000 1.036 753 V CA 2.252 64.542 62.300 -0.015 0.000 0.993 753 V CB -0.555 31.264 31.823 -0.007 0.000 0.639 753 V HN 1.040 nan 8.190 nan 0.000 0.459 754 D N -2.362 118.029 120.400 -0.016 0.000 2.788 754 D HA 0.150 4.791 4.640 0.002 0.000 0.447 754 D C 0.168 176.466 176.300 -0.004 0.000 1.215 754 D CA 1.019 55.016 54.000 -0.006 0.000 1.028 754 D CB -0.436 40.360 40.800 -0.007 0.000 1.694 754 D HN 0.713 nan 8.370 nan 0.000 0.352 755 E N 0.374 120.565 120.200 -0.015 0.000 2.937 755 E HA -0.232 4.119 4.350 0.002 0.000 0.152 755 E C 0.913 177.496 176.600 -0.028 0.000 1.769 755 E CA 1.444 57.830 56.400 -0.023 0.000 0.688 755 E CB -2.755 26.932 29.700 -0.022 0.000 1.091 755 E HN 0.347 nan 8.360 nan 0.000 0.362 756 T N 0.632 115.163 114.554 -0.037 0.000 2.486 756 T HA -0.217 4.134 4.350 0.002 0.000 0.257 756 T C 0.877 175.553 174.700 -0.040 0.000 1.175 756 T CA 2.074 64.148 62.100 -0.043 0.000 1.207 756 T CB -0.069 68.763 68.868 -0.059 0.000 0.864 756 T HN 1.092 nan 8.240 nan 0.000 0.405 757 N N -0.510 118.161 118.700 -0.049 0.000 2.424 757 N HA 0.474 5.215 4.740 0.002 0.000 0.271 757 N C -0.271 175.205 175.510 -0.057 0.000 0.985 757 N CA -0.359 52.659 53.050 -0.054 0.000 0.921 757 N CB 1.245 39.701 38.487 -0.053 0.000 1.149 757 N HN 0.466 nan 8.380 nan 0.000 0.492 758 c N 3.516 122.076 118.600 -0.068 0.000 3.246 758 c HA 0.509 5.080 4.570 0.002 0.000 0.356 758 c C -2.097 171.936 174.090 -0.095 0.000 2.005 758 c CA 0.215 56.496 56.329 -0.080 0.000 1.822 758 c CB -0.286 42.169 42.510 -0.091 0.000 2.052 758 c HN 0.714 nan 8.230 nan 0.000 0.597 759 P HA 0.583 nan 4.420 nan 0.000 0.349 759 P C -1.684 175.510 177.300 -0.177 0.000 1.211 759 P CA -0.150 62.873 63.100 -0.127 0.000 0.787 759 P CB 0.835 32.466 31.700 -0.114 0.000 1.483 760 V N -0.498 119.315 119.914 -0.169 0.000 2.581 760 V HA 0.678 4.799 4.120 0.002 0.000 0.303 760 V C 0.041 176.000 176.094 -0.225 0.000 1.041 760 V CA -0.562 61.621 62.300 -0.196 0.000 0.907 760 V CB 1.688 33.425 31.823 -0.144 0.000 0.994 760 V HN 0.355 nan 8.190 nan 0.000 0.442 761 V N 2.659 122.403 119.914 -0.283 0.000 3.206 761 V HA 0.625 4.746 4.120 0.002 0.000 0.305 761 V C -1.750 174.215 176.094 -0.215 0.000 1.257 761 V CA -0.570 61.568 62.300 -0.269 0.000 1.057 761 V CB 2.679 34.214 31.823 -0.481 0.000 1.075 761 V HN 1.082 nan 8.190 nan 0.000 0.443 762 D N 2.538 122.874 120.400 -0.105 0.000 2.326 762 D HA 0.500 5.142 4.640 0.002 0.000 0.248 762 D C -2.328 173.953 176.300 -0.031 0.000 1.001 762 D CA -1.976 51.969 54.000 -0.092 0.000 0.961 762 D CB 1.556 42.324 40.800 -0.053 0.000 1.183 762 D HN 0.202 nan 8.370 nan 0.000 0.502 763 P HA -0.186 nan 4.420 nan 0.000 0.217 763 P C 1.187 178.471 177.300 -0.026 0.000 1.148 763 P CA 1.284 64.228 63.100 -0.260 0.000 0.834 763 P CB 0.270 31.530 31.700 -0.733 0.000 0.783 764 E N -1.671 118.549 120.200 0.033 0.000 2.130 764 E HA -0.223 4.128 4.350 0.002 0.000 0.196 764 E C 1.779 178.459 176.600 0.133 0.000 0.998 764 E CA 1.092 57.548 56.400 0.094 0.000 0.806 764 E CB -0.905 28.847 29.700 0.088 0.000 0.738 764 E HN 0.398 nan 8.360 nan 0.000 0.459 765 W N 1.414 122.700 121.300 -0.023 0.000 2.321 765 W HA -0.209 4.453 4.660 0.003 0.000 0.306 765 W C 2.023 178.543 176.519 0.002 0.000 1.217 765 W CA 1.719 59.055 57.345 -0.015 0.000 1.257 765 W CB -0.372 29.068 29.460 -0.033 0.000 1.145 765 W HN -0.012 nan 8.180 nan 0.000 0.509 766 I N -0.297 120.392 120.570 0.199 0.000 2.179 766 I HA -0.333 3.838 4.170 0.002 0.000 0.242 766 I C 2.193 178.266 176.117 -0.074 0.000 1.088 766 I CA 1.525 62.854 61.300 0.049 0.000 1.357 766 I CB -1.130 37.032 38.000 0.270 0.000 1.051 766 I HN -0.176 nan 8.210 nan 0.000 0.409 767 V N 0.542 120.465 119.914 0.015 0.000 2.332 767 V HA -0.270 3.851 4.120 0.002 0.000 0.248 767 V C 2.519 178.555 176.094 -0.096 0.000 1.055 767 V CA 1.756 64.050 62.300 -0.008 0.000 1.038 767 V CB -0.744 31.120 31.823 0.069 0.000 0.651 767 V HN 0.406 nan 8.190 nan 0.000 0.450 768 E N -0.297 119.821 120.200 -0.137 0.000 2.097 768 E HA -0.241 4.110 4.350 0.002 0.000 0.196 768 E C 2.306 178.726 176.600 -0.300 0.000 1.000 768 E CA 1.892 58.168 56.400 -0.207 0.000 0.804 768 E CB -0.622 28.942 29.700 -0.227 0.000 0.740 768 E HN 0.666 nan 8.360 nan 0.000 0.454 769 C N 0.442 119.471 119.300 -0.453 0.000 2.440 769 C HA -0.066 4.395 4.460 0.002 0.000 0.278 769 C C 2.897 177.731 174.990 -0.260 0.000 1.295 769 C CA 0.201 58.953 59.018 -0.443 0.000 1.738 769 C CB -1.121 26.233 27.740 -0.642 0.000 1.987 769 C HN 0.364 nan 8.230 nan 0.000 0.492 770 L N 0.307 121.404 121.223 -0.209 0.000 2.012 770 L HA -0.176 4.165 4.340 0.002 0.000 0.210 770 L C 2.382 179.167 176.870 -0.141 0.000 1.073 770 L CA 1.711 56.454 54.840 -0.163 0.000 0.748 770 L CB -0.426 41.539 42.059 -0.158 0.000 0.891 770 L HN 0.350 nan 8.230 nan 0.000 0.431 771 I N -0.849 119.640 120.570 -0.136 0.000 2.233 771 I HA -0.222 3.949 4.170 0.002 0.000 0.243 771 I C 2.452 178.485 176.117 -0.141 0.000 1.093 771 I CA 1.484 62.707 61.300 -0.127 0.000 1.380 771 I CB -0.260 37.653 38.000 -0.145 0.000 1.067 771 I HN 0.280 nan 8.210 nan 0.000 0.413 772 S N -0.325 115.279 115.700 -0.159 0.000 2.603 772 S HA -0.021 4.450 4.470 0.002 0.000 0.220 772 S C 0.833 175.354 174.600 -0.132 0.000 0.967 772 S CA -0.201 57.911 58.200 -0.147 0.000 0.920 772 S CB -0.122 62.983 63.200 -0.158 0.000 0.773 772 S HN 0.389 nan 8.310 nan 0.000 0.529 773 Q N 1.460 121.178 119.800 -0.135 0.000 2.417 773 Q HA -0.170 4.171 4.340 0.002 0.000 0.350 773 Q C -0.138 175.796 176.000 -0.109 0.000 1.364 773 Q CA 1.237 56.969 55.803 -0.118 0.000 1.024 773 Q CB -2.242 26.439 28.738 -0.096 0.000 1.235 773 Q HN 0.993 nan 8.270 nan 0.000 0.388 774 S N -1.714 113.903 115.700 -0.138 0.000 2.588 774 S HA 0.418 4.889 4.470 0.002 0.000 0.269 774 S C -1.098 173.411 174.600 -0.152 0.000 1.157 774 S CA -1.115 57.017 58.200 -0.113 0.000 0.824 774 S CB 2.230 65.370 63.200 -0.099 0.000 1.126 774 S HN 0.074 nan 8.310 nan 0.000 0.464 775 D N 1.474 121.830 120.400 -0.073 0.000 2.422 775 D HA 0.228 4.869 4.640 0.002 0.000 0.227 775 D C 1.281 177.581 176.300 0.000 0.000 1.190 775 D CA -0.846 53.141 54.000 -0.022 0.000 0.905 775 D CB 0.015 40.870 40.800 0.093 0.000 1.034 775 D HN 0.641 nan 8.370 nan 0.000 0.507 776 I N 1.101 121.600 120.570 -0.118 0.000 3.334 776 I HA -0.069 4.102 4.170 0.002 0.000 0.282 776 I C 1.535 177.758 176.117 0.177 0.000 1.313 776 I CA 0.412 61.684 61.300 -0.046 0.000 1.396 776 I CB -0.145 37.734 38.000 -0.201 0.000 1.054 776 I HN 0.201 nan 8.210 nan 0.000 0.495 777 S N 1.249 117.173 115.700 0.373 0.000 2.371 777 S HA -0.100 4.371 4.470 0.002 0.000 0.224 777 S C 1.573 176.262 174.600 0.149 0.000 1.029 777 S CA 0.747 59.138 58.200 0.317 0.000 0.978 777 S CB -1.235 62.151 63.200 0.311 0.000 0.833 777 S HN 0.735 nan 8.310 nan 0.000 0.466 778 T N 0.000 114.627 114.554 0.122 0.000 3.816 778 T HA 0.000 4.351 4.350 0.002 0.000 0.228 778 T CA 0.000 62.141 62.100 0.068 0.000 1.349 778 T CB 0.000 68.901 68.868 0.054 0.000 0.612 778 T HN 0.000 nan 8.240 nan 0.000 0.658