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 3mne_1_A DATA FIRST_RESID 526 DATA SEQUENCE MVPAALPQLT PTLVSLLEVI EPEVLYAGXX XXXPDSAWRI MTTLNMLGGR DATA SEQUENCE QVIAAVKWAK AIPGFRNLHL DDQMTLLQYS WMSLMAFALG WRSYRQASGN DATA SEQUENCE LLCFAPDLII NEQRMTLPCM YDQCKHMLFI STELQRLQVS YEEYLCMKTL DATA SEQUENCE LLLSSVPKEG LKSQELFDEI RMTYIKELGK AIVKREGNSS QNWQRFYQLT DATA SEQUENCE KLLDSMHDVV ENLLSYCFQT FLDKSMSIEF PEMLAEIITN QIPKYSNGNI DATA SEQUENCE KKLLFHQK 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 526 M HA 0.000 nan 4.480 nan 0.000 0.227 526 M C 0.000 176.303 176.300 0.004 0.000 1.140 526 M CA 0.000 55.302 55.300 0.003 0.000 0.988 526 M CB 0.000 32.602 32.600 0.003 0.000 1.302 527 V N 0.576 120.493 119.914 0.005 0.000 3.040 527 V HA 0.943 5.057 4.120 -0.010 0.000 0.312 527 V C -2.431 173.667 176.094 0.007 0.000 1.115 527 V CA -1.266 61.038 62.300 0.007 0.000 0.998 527 V CB 1.270 33.098 31.823 0.008 0.000 1.042 527 V HN 0.770 nan 8.190 nan 0.000 0.433 528 P HA 0.561 nan 4.420 nan 0.000 0.274 528 P C -0.267 177.039 177.300 0.010 0.000 1.256 528 P CA -0.232 62.873 63.100 0.008 0.000 0.795 528 P CB 0.574 32.279 31.700 0.008 0.000 1.038 529 A N 0.251 123.077 122.820 0.010 0.000 2.454 529 A HA 0.557 4.871 4.320 -0.010 0.000 0.260 529 A C 0.123 177.714 177.584 0.013 0.000 1.106 529 A CA 0.364 52.407 52.037 0.011 0.000 0.780 529 A CB -0.792 18.215 19.000 0.011 0.000 1.044 529 A HN 0.852 nan 8.150 nan 0.000 0.498 530 A N 2.383 125.212 122.820 0.015 0.000 2.608 530 A HA 0.616 4.931 4.320 -0.010 0.000 0.292 530 A C -1.060 176.536 177.584 0.020 0.000 1.066 530 A CA -0.582 51.465 52.037 0.016 0.000 0.676 530 A CB 0.625 19.635 19.000 0.015 0.000 1.277 530 A HN 0.789 nan 8.150 nan 0.000 0.413 531 L N 2.632 123.867 121.223 0.022 0.000 2.312 531 L HA 0.475 4.809 4.340 -0.010 0.000 0.281 531 L C -1.532 175.354 176.870 0.027 0.000 1.070 531 L CA -1.657 53.198 54.840 0.026 0.000 0.805 531 L CB 1.184 43.259 42.059 0.027 0.000 1.174 531 L HN 0.667 nan 8.230 nan 0.000 0.434 532 P HA 0.002 nan 4.420 nan 0.000 0.269 532 P C -0.885 176.435 177.300 0.032 0.000 1.215 532 P CA -0.528 62.592 63.100 0.033 0.000 0.780 532 P CB 0.609 32.333 31.700 0.040 0.000 0.898 533 Q N 1.367 121.185 119.800 0.030 0.000 2.262 533 Q HA 0.202 4.536 4.340 -0.010 0.000 0.272 533 Q C -0.782 175.236 176.000 0.029 0.000 1.076 533 Q CA -0.076 55.743 55.803 0.027 0.000 0.905 533 Q CB -0.396 28.356 28.738 0.023 0.000 1.182 533 Q HN 0.412 nan 8.270 nan 0.000 0.390 534 L N 4.506 125.746 121.223 0.028 0.000 2.380 534 L HA 0.458 4.792 4.340 -0.010 0.000 0.273 534 L C -0.220 176.663 176.870 0.022 0.000 1.138 534 L CA 0.539 55.396 54.840 0.028 0.000 0.832 534 L CB 0.919 42.994 42.059 0.027 0.000 1.124 534 L HN 0.862 nan 8.230 nan 0.000 0.454 535 T N 1.906 116.473 114.554 0.022 0.000 2.950 535 T HA 0.640 4.984 4.350 -0.010 0.000 0.288 535 T C -2.487 172.219 174.700 0.010 0.000 1.035 535 T CA -1.875 60.235 62.100 0.015 0.000 1.028 535 T CB 1.397 70.275 68.868 0.017 0.000 1.109 535 T HN 0.550 nan 8.240 nan 0.000 0.514 536 P HA 0.242 nan 4.420 nan 0.000 0.226 536 P C -0.346 176.949 177.300 -0.009 0.000 1.783 536 P CA -0.117 62.981 63.100 -0.003 0.000 0.980 536 P CB -0.963 30.734 31.700 -0.005 0.000 1.967 537 T N -2.687 111.864 114.554 -0.005 0.000 2.916 537 T HA 0.393 4.737 4.350 -0.010 0.000 0.305 537 T C 0.955 175.651 174.700 -0.007 0.000 1.119 537 T CA -0.844 61.248 62.100 -0.012 0.000 1.008 537 T CB 1.011 69.877 68.868 -0.004 0.000 1.129 537 T HN -0.089 nan 8.240 nan 0.000 0.480 538 L N 2.113 123.322 121.223 -0.023 0.000 2.046 538 L HA -0.033 4.301 4.340 -0.010 0.000 0.208 538 L C 2.829 179.734 176.870 0.057 0.000 1.077 538 L CA 0.981 55.825 54.840 0.007 0.000 0.747 538 L CB -0.516 41.503 42.059 -0.065 0.000 0.896 538 L HN 0.653 nan 8.230 nan 0.000 0.432 539 V N -1.287 118.650 119.914 0.038 0.000 2.626 539 V HA -0.266 3.848 4.120 -0.010 0.000 0.252 539 V C 2.686 178.794 176.094 0.023 0.000 1.067 539 V CA 1.972 64.290 62.300 0.029 0.000 1.081 539 V CB 0.344 32.175 31.823 0.012 0.000 0.686 539 V HN 0.519 nan 8.190 nan 0.000 0.468 540 S N -0.652 115.066 115.700 0.029 0.000 2.368 540 S HA -0.167 4.298 4.470 -0.010 0.000 0.224 540 S C 1.907 176.532 174.600 0.042 0.000 1.029 540 S CA 1.968 60.190 58.200 0.037 0.000 0.988 540 S CB -0.331 62.888 63.200 0.031 0.000 0.838 540 S HN 0.519 nan 8.310 nan 0.000 0.462 541 L N 1.573 122.820 121.223 0.040 0.000 2.056 541 L HA 0.125 4.459 4.340 -0.010 0.000 0.207 541 L C 2.190 179.093 176.870 0.055 0.000 1.078 541 L CA 1.534 56.400 54.840 0.043 0.000 0.749 541 L CB -0.566 41.514 42.059 0.036 0.000 0.901 541 L HN 0.368 nan 8.230 nan 0.000 0.433 542 L N -0.609 120.649 121.223 0.057 0.000 2.042 542 L HA -0.268 4.066 4.340 -0.010 0.000 0.210 542 L C 2.551 179.463 176.870 0.071 0.000 1.076 542 L CA 1.827 56.708 54.840 0.068 0.000 0.749 542 L CB -0.573 41.504 42.059 0.030 0.000 0.893 542 L HN 0.435 nan 8.230 nan 0.000 0.432 543 E N 0.053 120.278 120.200 0.041 0.000 2.110 543 E HA -0.205 4.139 4.350 -0.010 0.000 0.193 543 E C 2.173 178.847 176.600 0.123 0.000 0.988 543 E CA 1.617 58.065 56.400 0.080 0.000 0.804 543 E CB 0.103 29.862 29.700 0.099 0.000 0.745 543 E HN 0.410 nan 8.360 nan 0.000 0.458 544 V N 0.289 120.262 119.914 0.099 0.000 2.548 544 V HA -0.121 3.993 4.120 -0.010 0.000 0.249 544 V C 2.145 178.304 176.094 0.110 0.000 1.055 544 V CA 1.512 63.870 62.300 0.096 0.000 1.065 544 V CB -0.736 31.129 31.823 0.071 0.000 0.681 544 V HN 0.472 nan 8.190 nan 0.000 0.462 545 I N -0.787 119.859 120.570 0.126 0.000 3.428 545 I HA 0.270 4.435 4.170 -0.010 0.000 0.286 545 I C 1.072 177.354 176.117 0.275 0.000 1.287 545 I CA 0.222 61.623 61.300 0.168 0.000 1.396 545 I CB -0.406 37.667 38.000 0.121 0.000 1.062 545 I HN 0.311 nan 8.210 nan 0.000 0.471 546 E N 3.969 124.305 120.200 0.226 0.000 2.415 546 E HA 0.212 4.556 4.350 -0.010 0.000 0.260 546 E C -2.146 174.518 176.600 0.106 0.000 1.016 546 E CA -1.843 54.646 56.400 0.149 0.000 0.924 546 E CB 0.226 29.997 29.700 0.120 0.000 0.961 546 E HN 0.255 nan 8.360 nan 0.000 0.459 547 P HA 0.020 nan 4.420 nan 0.000 0.269 547 P C -0.644 176.689 177.300 0.056 0.000 1.215 547 P CA 0.026 63.160 63.100 0.058 0.000 0.780 547 P CB 0.495 32.212 31.700 0.029 0.000 0.898 548 E N 0.090 120.330 120.200 0.068 0.000 2.390 548 E HA 0.136 4.480 4.350 -0.010 0.000 0.261 548 E C -0.281 176.356 176.600 0.062 0.000 1.076 548 E CA -0.627 55.815 56.400 0.071 0.000 0.905 548 E CB 0.624 30.372 29.700 0.080 0.000 0.984 548 E HN 0.156 nan 8.360 nan 0.000 0.427 549 V N 3.837 123.782 119.914 0.052 0.000 2.585 549 V HA -0.024 4.090 4.120 -0.010 0.000 0.296 549 V C 0.599 176.716 176.094 0.039 0.000 1.035 549 V CA 0.228 62.541 62.300 0.021 0.000 1.084 549 V CB 0.012 31.819 31.823 -0.026 0.000 0.953 549 V HN 0.434 nan 8.190 nan 0.000 0.483 550 L N 5.109 126.352 121.223 0.033 0.000 2.395 550 L HA 0.398 4.733 4.340 -0.010 0.000 0.269 550 L C -0.456 176.427 176.870 0.022 0.000 1.133 550 L CA -0.317 54.572 54.840 0.081 0.000 0.812 550 L CB 0.558 42.663 42.059 0.077 0.000 1.125 550 L HN 0.525 nan 8.230 nan 0.000 0.452 551 Y N 0.133 120.452 120.300 0.032 0.000 2.352 551 Y HA 0.242 4.785 4.550 -0.011 0.000 0.326 551 Y C 0.953 176.872 175.900 0.031 0.000 1.166 551 Y CA -0.091 58.026 58.100 0.028 0.000 1.182 551 Y CB 1.880 40.352 38.460 0.019 0.000 1.216 551 Y HN 0.695 nan 8.280 nan 0.000 0.474 552 A N 2.468 125.369 122.820 0.134 0.000 1.930 552 A HA 0.395 4.709 4.320 -0.010 0.000 0.215 552 A C 1.230 178.872 177.584 0.097 0.000 1.176 552 A CA 1.160 53.252 52.037 0.091 0.000 0.632 552 A CB -0.996 18.034 19.000 0.050 0.000 0.819 552 A HN 1.292 nan 8.150 nan 0.000 0.445 560 D N -0.535 119.849 120.400 -0.028 0.000 2.402 560 D HA 0.355 4.989 4.640 -0.010 0.000 0.216 560 D C 0.655 176.925 176.300 -0.049 0.000 1.128 560 D CA 0.460 54.439 54.000 -0.035 0.000 0.833 560 D CB 0.581 41.369 40.800 -0.020 0.000 0.971 560 D HN 0.460 nan 8.370 nan 0.000 0.503 561 S N -0.463 115.205 115.700 -0.053 0.000 2.449 561 S HA 0.617 5.082 4.470 -0.010 0.000 0.310 561 S C 1.320 175.800 174.600 -0.200 0.000 1.096 561 S CA -0.226 57.925 58.200 -0.082 0.000 1.095 561 S CB 1.534 64.761 63.200 0.046 0.000 1.007 561 S HN 0.138 nan 8.310 nan 0.000 0.474 562 A N 4.260 126.833 122.820 -0.410 0.000 1.917 562 A HA -0.070 4.244 4.320 -0.010 0.000 0.219 562 A C 1.521 178.832 177.584 -0.455 0.000 1.182 562 A CA 1.731 53.456 52.037 -0.520 0.000 0.633 562 A CB -1.191 17.352 19.000 -0.762 0.000 0.819 562 A HN 1.023 nan 8.150 nan 0.000 0.448 563 W N -0.385 120.911 121.300 -0.007 0.000 2.338 563 W HA -0.114 4.541 4.660 -0.009 0.000 0.304 563 W C 2.542 179.044 176.519 -0.029 0.000 1.212 563 W CA 1.041 58.382 57.345 -0.006 0.000 1.264 563 W CB -0.302 29.162 29.460 0.007 0.000 1.142 563 W HN 0.184 nan 8.180 nan 0.000 0.512 564 R N 0.229 120.793 120.500 0.107 0.000 2.073 564 R HA -0.052 4.283 4.340 -0.010 0.000 0.229 564 R C 2.026 178.302 176.300 -0.040 0.000 1.120 564 R CA 1.375 57.499 56.100 0.040 0.000 0.967 564 R CB -0.883 29.437 30.300 0.034 0.000 0.862 564 R HN 0.313 nan 8.270 nan 0.000 0.436 565 I N 1.026 121.542 120.570 -0.090 0.000 2.127 565 I HA -0.343 3.821 4.170 -0.010 0.000 0.241 565 I C 2.550 178.560 176.117 -0.179 0.000 1.075 565 I CA 1.591 62.801 61.300 -0.150 0.000 1.334 565 I CB -0.274 37.620 38.000 -0.178 0.000 1.040 565 I HN 0.138 nan 8.210 nan 0.000 0.405 566 M N -0.154 119.356 119.600 -0.150 0.000 2.073 566 M HA -0.247 4.228 4.480 -0.010 0.000 0.258 566 M C 2.382 178.581 176.300 -0.169 0.000 1.070 566 M CA 2.257 57.470 55.300 -0.145 0.000 1.103 566 M CB -0.763 31.798 32.600 -0.064 0.000 1.321 566 M HN 0.231 nan 8.290 nan 0.000 0.405 567 T N -0.072 114.413 114.554 -0.115 0.000 2.720 567 T HA -0.149 4.196 4.350 -0.010 0.000 0.268 567 T C 1.749 176.367 174.700 -0.137 0.000 1.037 567 T CA 1.975 63.995 62.100 -0.134 0.000 1.144 567 T CB -0.404 68.436 68.868 -0.047 0.000 0.864 567 T HN 0.450 nan 8.240 nan 0.000 0.444 568 T N 2.441 116.924 114.554 -0.119 0.000 2.746 568 T HA 0.023 4.368 4.350 -0.010 0.000 0.267 568 T C 1.969 176.579 174.700 -0.149 0.000 1.039 568 T CA 0.894 62.926 62.100 -0.114 0.000 1.142 568 T CB -0.426 68.374 68.868 -0.113 0.000 0.866 568 T HN 0.281 nan 8.240 nan 0.000 0.444 569 L N 1.082 122.170 121.223 -0.226 0.000 2.046 569 L HA -0.118 4.216 4.340 -0.010 0.000 0.208 569 L C 2.604 179.400 176.870 -0.123 0.000 1.077 569 L CA 1.020 55.706 54.840 -0.257 0.000 0.747 569 L CB -0.721 41.101 42.059 -0.396 0.000 0.896 569 L HN 0.213 nan 8.230 nan 0.000 0.432 570 N N -0.220 118.378 118.700 -0.169 0.000 2.120 570 N HA -0.165 4.569 4.740 -0.010 0.000 0.188 570 N C 1.849 177.320 175.510 -0.065 0.000 1.024 570 N CA 1.326 54.275 53.050 -0.169 0.000 0.852 570 N CB -0.199 37.970 38.487 -0.529 0.000 1.003 570 N HN 0.208 nan 8.380 nan 0.000 0.424 571 M N 0.379 119.938 119.600 -0.069 0.000 2.117 571 M HA -0.063 4.411 4.480 -0.010 0.000 0.262 571 M C 2.126 178.432 176.300 0.010 0.000 1.065 571 M CA 0.800 56.090 55.300 -0.017 0.000 1.114 571 M CB -1.150 31.439 32.600 -0.019 0.000 1.361 571 M HN 0.115 nan 8.290 nan 0.000 0.408 572 L N 0.470 121.697 121.223 0.007 0.000 2.017 572 L HA -0.020 4.315 4.340 -0.010 0.000 0.208 572 L C 2.325 179.238 176.870 0.071 0.000 1.073 572 L CA 2.164 57.029 54.840 0.042 0.000 0.745 572 L CB -1.352 40.735 42.059 0.047 0.000 0.894 572 L HN 0.326 nan 8.230 nan 0.000 0.432 573 G N -1.072 107.779 108.800 0.086 0.000 2.442 573 G HA2 -0.246 3.709 3.960 -0.010 0.000 0.219 573 G HA3 -0.246 3.709 3.960 -0.010 0.000 0.219 573 G C 1.520 176.474 174.900 0.090 0.000 1.141 573 G CA 0.636 45.818 45.100 0.136 0.000 0.763 573 G HN 0.608 nan 8.290 nan 0.000 0.554 574 G N 0.369 109.199 108.800 0.050 0.000 2.422 574 G HA2 -0.164 3.790 3.960 -0.010 0.000 0.218 574 G HA3 -0.164 3.790 3.960 -0.010 0.000 0.218 574 G C 1.942 176.856 174.900 0.024 0.000 1.146 574 G CA 0.699 45.807 45.100 0.013 0.000 0.769 574 G HN 0.433 nan 8.290 nan 0.000 0.547 575 R N -0.133 120.392 120.500 0.042 0.000 2.092 575 R HA -0.015 4.319 4.340 -0.010 0.000 0.231 575 R C 2.749 179.083 176.300 0.057 0.000 1.119 575 R CA 1.215 57.344 56.100 0.048 0.000 0.970 575 R CB -0.320 30.012 30.300 0.053 0.000 0.864 575 R HN 0.434 nan 8.270 nan 0.000 0.440 576 Q N 0.144 119.986 119.800 0.070 0.000 2.167 576 Q HA -0.090 4.244 4.340 -0.010 0.000 0.202 576 Q C 2.124 178.172 176.000 0.080 0.000 0.970 576 Q CA 1.132 56.981 55.803 0.077 0.000 0.855 576 Q CB 0.122 28.920 28.738 0.100 0.000 0.911 576 Q HN 0.142 nan 8.270 nan 0.000 0.438 577 V N 0.578 120.540 119.914 0.080 0.000 2.453 577 V HA -0.222 3.892 4.120 -0.010 0.000 0.247 577 V C 1.999 178.130 176.094 0.060 0.000 1.048 577 V CA 1.314 63.659 62.300 0.075 0.000 1.049 577 V CB -0.296 31.521 31.823 -0.010 0.000 0.672 577 V HN 0.333 nan 8.190 nan 0.000 0.457 578 I N 0.537 121.133 120.570 0.044 0.000 2.226 578 I HA -0.229 3.935 4.170 -0.010 0.000 0.245 578 I C 2.649 178.809 176.117 0.072 0.000 1.100 578 I CA 1.508 62.837 61.300 0.049 0.000 1.374 578 I CB -0.528 37.495 38.000 0.039 0.000 1.057 578 I HN 0.271 nan 8.210 nan 0.000 0.413 579 A N 0.603 123.466 122.820 0.072 0.000 1.940 579 A HA -0.195 4.119 4.320 -0.010 0.000 0.219 579 A C 2.508 180.163 177.584 0.118 0.000 1.176 579 A CA 1.914 54.001 52.037 0.083 0.000 0.631 579 A CB -0.850 18.187 19.000 0.062 0.000 0.814 579 A HN 0.442 nan 8.150 nan 0.000 0.446 580 A N -0.678 122.208 122.820 0.111 0.000 1.930 580 A HA 0.053 4.367 4.320 -0.010 0.000 0.217 580 A C 2.194 179.939 177.584 0.268 0.000 1.175 580 A CA 1.639 53.783 52.037 0.178 0.000 0.627 580 A CB -0.759 18.320 19.000 0.132 0.000 0.815 580 A HN 0.372 nan 8.150 nan 0.000 0.443 581 V N 0.123 120.138 119.914 0.168 0.000 2.358 581 V HA -0.258 3.856 4.120 -0.010 0.000 0.246 581 V C 2.409 178.570 176.094 0.112 0.000 1.047 581 V CA 2.309 64.688 62.300 0.131 0.000 1.035 581 V CB -0.645 31.239 31.823 0.102 0.000 0.658 581 V HN 0.541 nan 8.190 nan 0.000 0.452 582 K N -1.086 119.389 120.400 0.124 0.000 2.097 582 K HA -0.242 4.072 4.320 -0.010 0.000 0.206 582 K C 1.944 178.621 176.600 0.128 0.000 1.049 582 K CA 1.972 58.324 56.287 0.107 0.000 0.933 582 K CB -0.308 32.255 32.500 0.105 0.000 0.717 582 K HN 0.670 nan 8.250 nan 0.000 0.442 583 W N 1.559 122.834 121.300 -0.043 0.000 2.355 583 W HA -0.195 4.459 4.660 -0.009 0.000 0.309 583 W C 2.091 178.521 176.519 -0.149 0.000 1.206 583 W CA 1.899 59.199 57.345 -0.075 0.000 1.284 583 W CB -0.355 29.063 29.460 -0.070 0.000 1.145 583 W HN 0.029 nan 8.180 nan 0.000 0.502 584 A N 0.818 123.466 122.820 -0.287 0.000 1.978 584 A HA -0.223 4.092 4.320 -0.010 0.000 0.220 584 A C 1.890 179.067 177.584 -0.679 0.000 1.170 584 A CA 2.045 53.520 52.037 -0.936 0.000 0.636 584 A CB -0.739 17.676 19.000 -0.975 0.000 0.810 584 A HN 0.448 nan 8.150 nan 0.000 0.448 585 K N -0.362 119.909 120.400 -0.216 0.000 2.283 585 K HA 0.062 4.377 4.320 -0.010 0.000 0.202 585 K C 1.849 178.425 176.600 -0.039 0.000 1.048 585 K CA 0.859 57.157 56.287 0.020 0.000 0.948 585 K CB -0.177 32.362 32.500 0.066 0.000 0.742 585 K HN 0.447 nan 8.250 nan 0.000 0.458 586 A N 0.958 123.690 122.820 -0.146 0.000 2.178 586 A HA 0.111 4.425 4.320 -0.010 0.000 0.211 586 A C 0.817 178.293 177.584 -0.180 0.000 1.157 586 A CA -0.054 51.909 52.037 -0.124 0.000 0.780 586 A CB -0.129 18.816 19.000 -0.093 0.000 0.828 586 A HN 0.107 nan 8.150 nan 0.000 0.476 587 I N 1.827 122.198 120.570 -0.332 0.000 2.517 587 I HA 0.104 4.268 4.170 -0.010 0.000 0.285 587 I C -2.279 173.805 176.117 -0.055 0.000 1.106 587 I CA -1.806 59.308 61.300 -0.309 0.000 1.402 587 I CB 0.857 38.490 38.000 -0.612 0.000 1.399 587 I HN 0.024 nan 8.210 nan 0.000 0.535 588 P HA 0.005 nan 4.420 nan 0.000 0.258 588 P C 0.813 178.172 177.300 0.098 0.000 1.187 588 P CA 0.829 63.963 63.100 0.058 0.000 0.767 588 P CB 0.499 32.232 31.700 0.055 0.000 0.770 589 G N 2.938 111.785 108.800 0.078 0.000 2.376 589 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.208 589 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.208 589 G C 0.925 175.888 174.900 0.105 0.000 1.032 589 G CA 0.045 45.193 45.100 0.081 0.000 0.641 589 G HN 0.441 nan 8.290 nan 0.000 0.503 590 F N 2.998 122.930 119.950 -0.029 0.000 2.065 590 F HA -0.089 4.433 4.527 -0.009 0.000 0.298 590 F C 2.907 178.695 175.800 -0.020 0.000 1.112 590 F CA 2.762 60.741 58.000 -0.036 0.000 1.212 590 F CB -0.140 38.797 39.000 -0.105 0.000 0.975 590 F HN 0.375 nan 8.300 nan 0.000 0.476 591 R N 0.073 120.633 120.500 0.100 0.000 2.285 591 R HA -0.082 4.252 4.340 -0.010 0.000 0.213 591 R C 1.248 177.515 176.300 -0.055 0.000 1.068 591 R CA 1.748 57.851 56.100 0.006 0.000 1.004 591 R CB -1.162 29.167 30.300 0.048 0.000 0.873 591 R HN 0.386 nan 8.270 nan 0.000 0.467 592 N N 0.269 118.943 118.700 -0.043 0.000 2.467 592 N HA 0.101 4.835 4.740 -0.010 0.000 0.184 592 N C -0.201 175.272 175.510 -0.062 0.000 1.106 592 N CA -0.156 52.869 53.050 -0.042 0.000 0.892 592 N CB 0.178 38.656 38.487 -0.014 0.000 0.969 592 N HN 0.121 nan 8.380 nan 0.000 0.454 593 L N 0.845 121.996 121.223 -0.120 0.000 2.418 593 L HA 0.113 4.447 4.340 -0.010 0.000 0.265 593 L C 0.962 177.773 176.870 -0.099 0.000 1.143 593 L CA -0.628 54.142 54.840 -0.116 0.000 0.809 593 L CB 0.532 42.447 42.059 -0.241 0.000 1.124 593 L HN 0.323 nan 8.230 nan 0.000 0.456 594 H N 1.724 120.718 119.070 -0.127 0.000 3.038 594 H HA -0.090 4.460 4.556 -0.010 0.000 0.338 594 H C 0.713 175.960 175.328 -0.135 0.000 1.041 594 H CA 0.191 56.174 56.048 -0.108 0.000 1.394 594 H CB 1.074 30.782 29.762 -0.091 0.000 1.357 594 H HN 0.495 nan 8.280 nan 0.000 0.600 595 L N 4.137 125.221 121.223 -0.232 0.000 2.081 595 L HA -0.210 4.125 4.340 -0.010 0.000 0.212 595 L C 1.813 178.722 176.870 0.066 0.000 1.080 595 L CA 1.870 56.657 54.840 -0.089 0.000 0.754 595 L CB -0.434 41.541 42.059 -0.141 0.000 0.893 595 L HN 0.663 nan 8.230 nan 0.000 0.433 596 D N -0.727 119.870 120.400 0.327 0.000 2.178 596 D HA -0.160 4.474 4.640 -0.010 0.000 0.201 596 D C 1.779 178.063 176.300 -0.027 0.000 0.980 596 D CA 1.125 55.192 54.000 0.111 0.000 0.842 596 D CB -0.140 40.673 40.800 0.021 0.000 0.948 596 D HN 0.380 nan 8.370 nan 0.000 0.472 597 D N 0.475 120.856 120.400 -0.033 0.000 2.097 597 D HA -0.108 4.526 4.640 -0.010 0.000 0.197 597 D C 2.150 178.341 176.300 -0.181 0.000 0.984 597 D CA 0.803 54.717 54.000 -0.144 0.000 0.826 597 D CB -0.240 40.482 40.800 -0.131 0.000 0.973 597 D HN 0.293 nan 8.370 nan 0.000 0.460 598 Q N -0.261 119.400 119.800 -0.232 0.000 2.030 598 Q HA -0.127 4.207 4.340 -0.010 0.000 0.204 598 Q C 2.353 178.371 176.000 0.029 0.000 0.986 598 Q CA 1.172 56.811 55.803 -0.273 0.000 0.843 598 Q CB -0.155 28.412 28.738 -0.285 0.000 0.904 598 Q HN 0.330 nan 8.270 nan 0.000 0.420 599 M N -0.182 119.420 119.600 0.003 0.000 2.117 599 M HA -0.157 4.318 4.480 -0.010 0.000 0.262 599 M C 2.214 178.505 176.300 -0.014 0.000 1.065 599 M CA 1.407 56.726 55.300 0.032 0.000 1.114 599 M CB -0.336 32.272 32.600 0.014 0.000 1.361 599 M HN 0.214 nan 8.290 nan 0.000 0.408 600 T N 1.258 115.732 114.554 -0.133 0.000 2.746 600 T HA -0.102 4.242 4.350 -0.010 0.000 0.267 600 T C 1.815 176.280 174.700 -0.392 0.000 1.039 600 T CA 1.132 63.005 62.100 -0.379 0.000 1.142 600 T CB -0.327 68.226 68.868 -0.524 0.000 0.866 600 T HN 0.299 nan 8.240 nan 0.000 0.444 601 L N 0.232 121.376 121.223 -0.132 0.000 2.046 601 L HA -0.045 4.289 4.340 -0.010 0.000 0.208 601 L C 2.433 179.428 176.870 0.209 0.000 1.077 601 L CA 1.090 55.969 54.840 0.067 0.000 0.747 601 L CB -0.501 41.706 42.059 0.247 0.000 0.896 601 L HN 0.248 nan 8.230 nan 0.000 0.432 602 L N -1.033 120.337 121.223 0.245 0.000 2.056 602 L HA -0.220 4.115 4.340 -0.010 0.000 0.207 602 L C 2.646 179.730 176.870 0.357 0.000 1.078 602 L CA 1.195 56.208 54.840 0.287 0.000 0.749 602 L CB -0.352 41.859 42.059 0.254 0.000 0.901 602 L HN 0.290 nan 8.230 nan 0.000 0.433 603 Q N -1.289 118.691 119.800 0.300 0.000 2.119 603 Q HA -0.198 4.136 4.340 -0.010 0.000 0.201 603 Q C 2.080 178.474 176.000 0.657 0.000 0.972 603 Q CA 1.487 57.557 55.803 0.444 0.000 0.847 603 Q CB -0.025 28.899 28.738 0.310 0.000 0.903 603 Q HN 0.424 nan 8.270 nan 0.000 0.433 604 Y N -0.470 119.984 120.300 0.256 0.000 2.337 604 Y HA -0.062 4.483 4.550 -0.010 0.000 0.293 604 Y C 2.483 178.464 175.900 0.134 0.000 1.123 604 Y CA 1.108 59.323 58.100 0.192 0.000 1.201 604 Y CB -0.392 38.155 38.460 0.145 0.000 1.011 604 Y HN 0.159 nan 8.280 nan 0.000 0.545 605 S N -0.538 115.356 115.700 0.323 0.000 2.523 605 S HA -0.041 4.423 4.470 -0.010 0.000 0.217 605 S C 1.743 176.405 174.600 0.103 0.000 0.996 605 S CA -0.223 58.078 58.200 0.168 0.000 0.921 605 S CB -1.003 62.309 63.200 0.187 0.000 0.829 605 S HN 0.594 nan 8.310 nan 0.000 0.495 606 W N 1.695 123.080 121.300 0.142 0.000 2.321 606 W HA -0.216 4.438 4.660 -0.010 0.000 0.306 606 W C 1.588 178.159 176.519 0.086 0.000 1.217 606 W CA 1.339 58.751 57.345 0.110 0.000 1.257 606 W CB -1.110 28.417 29.460 0.111 0.000 1.145 606 W HN 0.419 nan 8.180 nan 0.000 0.509 607 M N 2.302 121.215 119.600 -1.144 0.000 2.159 607 M HA -0.141 4.333 4.480 -0.010 0.000 0.263 607 M C 2.311 178.398 176.300 -0.356 0.000 1.063 607 M CA 2.462 57.157 55.300 -1.007 0.000 1.110 607 M CB -0.891 31.023 32.600 -1.143 0.000 1.374 607 M HN -0.044 nan 8.290 nan 0.000 0.411 608 S N 0.361 115.910 115.700 -0.251 0.000 2.353 608 S HA -0.109 4.355 4.470 -0.010 0.000 0.222 608 S C 1.821 176.405 174.600 -0.025 0.000 1.035 608 S CA 1.691 59.819 58.200 -0.121 0.000 1.025 608 S CB -0.553 62.575 63.200 -0.121 0.000 0.902 608 S HN 0.565 nan 8.310 nan 0.000 0.440 609 L N 0.778 122.003 121.223 0.003 0.000 2.017 609 L HA -0.131 4.203 4.340 -0.010 0.000 0.208 609 L C 2.607 179.525 176.870 0.080 0.000 1.073 609 L CA 0.882 55.746 54.840 0.039 0.000 0.745 609 L CB -0.550 41.533 42.059 0.041 0.000 0.894 609 L HN 0.315 nan 8.230 nan 0.000 0.432 610 M N -0.264 119.396 119.600 0.100 0.000 2.086 610 M HA -0.147 4.327 4.480 -0.010 0.000 0.261 610 M C 2.581 178.943 176.300 0.103 0.000 1.067 610 M CA 2.031 57.408 55.300 0.129 0.000 1.116 610 M CB -1.458 31.274 32.600 0.220 0.000 1.348 610 M HN 0.296 nan 8.290 nan 0.000 0.407 611 A N -0.629 122.237 122.820 0.076 0.000 1.930 611 A HA -0.160 4.154 4.320 -0.010 0.000 0.217 611 A C 2.116 179.790 177.584 0.150 0.000 1.175 611 A CA 1.129 53.213 52.037 0.078 0.000 0.627 611 A CB -0.931 18.096 19.000 0.044 0.000 0.815 611 A HN 0.379 nan 8.150 nan 0.000 0.443 612 F N 0.871 120.836 119.950 0.025 0.000 2.146 612 F HA -0.012 4.510 4.527 -0.008 0.000 0.298 612 F C 2.562 178.479 175.800 0.196 0.000 1.096 612 F CA 0.829 58.884 58.000 0.092 0.000 1.275 612 F CB -0.543 38.494 39.000 0.061 0.000 1.008 612 F HN 0.243 nan 8.300 nan 0.000 0.480 613 A N 0.029 122.989 122.820 0.235 0.000 1.933 613 A HA -0.160 4.154 4.320 -0.010 0.000 0.218 613 A C 2.113 179.733 177.584 0.060 0.000 1.175 613 A CA 1.630 53.779 52.037 0.187 0.000 0.628 613 A CB -1.237 17.842 19.000 0.132 0.000 0.814 613 A HN 0.466 nan 8.150 nan 0.000 0.444 614 L N 0.247 121.468 121.223 -0.004 0.000 2.042 614 L HA -0.046 4.288 4.340 -0.010 0.000 0.210 614 L C 2.341 179.112 176.870 -0.164 0.000 1.076 614 L CA 2.458 57.213 54.840 -0.142 0.000 0.749 614 L CB -1.115 40.810 42.059 -0.223 0.000 0.893 614 L HN 0.278 nan 8.230 nan 0.000 0.432 615 G N -0.950 107.784 108.800 -0.110 0.000 2.418 615 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.217 615 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.217 615 G C 1.473 176.282 174.900 -0.151 0.000 1.158 615 G CA 0.717 45.735 45.100 -0.136 0.000 0.771 615 G HN 0.644 nan 8.290 nan 0.000 0.545 616 W N 1.615 122.706 121.300 -0.348 0.000 2.354 616 W HA -0.058 4.597 4.660 -0.008 0.000 0.315 616 W C 2.603 178.950 176.519 -0.287 0.000 1.206 616 W CA 1.342 58.441 57.345 -0.411 0.000 1.290 616 W CB -0.187 28.726 29.460 -0.912 0.000 1.152 616 W HN 0.173 nan 8.180 nan 0.000 0.489 617 R N 0.282 120.653 120.500 -0.215 0.000 2.105 617 R HA -0.144 4.190 4.340 -0.010 0.000 0.239 617 R C 2.436 178.543 176.300 -0.321 0.000 1.135 617 R CA 2.096 58.036 56.100 -0.268 0.000 0.967 617 R CB -0.673 29.538 30.300 -0.148 0.000 0.861 617 R HN 0.075 nan 8.270 nan 0.000 0.442 618 S N 0.313 115.851 115.700 -0.269 0.000 2.368 618 S HA -0.172 4.292 4.470 -0.010 0.000 0.224 618 S C 1.633 176.102 174.600 -0.218 0.000 1.029 618 S CA 1.156 59.218 58.200 -0.231 0.000 0.988 618 S CB -0.415 62.660 63.200 -0.209 0.000 0.838 618 S HN 0.419 nan 8.310 nan 0.000 0.462 619 Y N 3.017 123.072 120.300 -0.408 0.000 2.181 619 Y HA -0.073 4.472 4.550 -0.008 0.000 0.288 619 Y C 2.163 177.758 175.900 -0.508 0.000 1.146 619 Y CA 1.327 59.162 58.100 -0.441 0.000 1.164 619 Y CB -0.325 37.824 38.460 -0.519 0.000 0.982 619 Y HN -0.025 nan 8.280 nan 0.000 0.515 620 R N 0.366 120.305 120.500 -0.935 0.000 2.073 620 R HA -0.126 4.208 4.340 -0.010 0.000 0.229 620 R C 2.167 178.140 176.300 -0.545 0.000 1.120 620 R CA 1.731 57.246 56.100 -0.975 0.000 0.967 620 R CB -0.919 28.765 30.300 -1.026 0.000 0.862 620 R HN 0.621 nan 8.270 nan 0.000 0.436 621 Q N -0.567 118.989 119.800 -0.406 0.000 2.392 621 Q HA 0.199 4.533 4.340 -0.010 0.000 0.203 621 Q C 0.591 176.466 176.000 -0.209 0.000 0.917 621 Q CA 1.027 56.668 55.803 -0.269 0.000 0.939 621 Q CB 0.793 29.398 28.738 -0.222 0.000 1.063 621 Q HN 0.161 nan 8.270 nan 0.000 0.516 622 A N -1.032 121.659 122.820 -0.214 0.000 2.631 622 A HA 0.380 4.694 4.320 -0.010 0.000 0.258 622 A C 0.603 178.115 177.584 -0.121 0.000 1.027 622 A CA 0.141 52.090 52.037 -0.147 0.000 1.015 622 A CB 0.160 19.087 19.000 -0.121 0.000 1.206 622 A HN 0.234 nan 8.150 nan 0.000 0.556 623 S N -1.072 114.547 115.700 -0.136 0.000 3.257 623 S HA -0.210 4.254 4.470 -0.010 0.000 0.300 623 S C 1.758 176.343 174.600 -0.024 0.000 1.275 623 S CA 1.736 59.908 58.200 -0.047 0.000 1.023 623 S CB -1.817 61.351 63.200 -0.053 0.000 1.180 623 S HN 2.557 nan 8.310 nan 0.000 0.660 624 G N 0.304 109.068 108.800 -0.060 0.000 2.131 624 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.223 624 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.223 624 G C 0.316 175.182 174.900 -0.057 0.000 0.990 624 G CA 0.542 45.599 45.100 -0.071 0.000 0.671 624 G HN 0.672 nan 8.290 nan 0.000 0.521 625 N N -0.625 118.043 118.700 -0.054 0.000 2.290 625 N HA 0.315 5.049 4.740 -0.010 0.000 0.179 625 N C 0.964 176.458 175.510 -0.028 0.000 1.016 625 N CA 1.213 54.242 53.050 -0.036 0.000 0.871 625 N CB 0.073 38.537 38.487 -0.039 0.000 0.987 625 N HN 0.658 nan 8.380 nan 0.000 0.431 626 L N -2.196 119.000 121.223 -0.045 0.000 2.183 626 L HA 0.611 4.945 4.340 -0.010 0.000 0.253 626 L C -1.075 175.754 176.870 -0.069 0.000 1.048 626 L CA -1.196 53.624 54.840 -0.033 0.000 0.890 626 L CB 0.628 42.671 42.059 -0.028 0.000 1.476 626 L HN -0.210 nan 8.230 nan 0.000 0.455 627 L N 0.925 122.114 121.223 -0.057 0.000 2.298 627 L HA 0.422 4.756 4.340 -0.010 0.000 0.284 627 L C -0.675 176.087 176.870 -0.180 0.000 1.013 627 L CA -0.432 54.300 54.840 -0.180 0.000 0.824 627 L CB 1.618 43.581 42.059 -0.161 0.000 1.221 627 L HN 0.793 nan 8.230 nan 0.000 0.418 628 C N 4.062 123.203 119.300 -0.265 0.000 2.225 628 C HA 0.273 4.727 4.460 -0.010 0.000 0.437 628 C C 1.582 176.443 174.990 -0.215 0.000 1.039 628 C CA -0.549 58.362 59.018 -0.178 0.000 1.406 628 C CB -1.579 26.056 27.740 -0.174 0.000 1.548 628 C HN 0.812 nan 8.230 nan 0.000 0.515 629 F N 2.892 122.805 119.950 -0.061 0.000 2.171 629 F HA 0.116 4.637 4.527 -0.010 0.000 0.300 629 F C 1.614 177.374 175.800 -0.067 0.000 1.090 629 F CA 1.669 59.640 58.000 -0.048 0.000 1.293 629 F CB -0.063 38.916 39.000 -0.036 0.000 1.013 629 F HN 0.661 nan 8.300 nan 0.000 0.486 630 A N -1.917 120.938 122.820 0.058 0.000 2.610 630 A HA 0.498 4.813 4.320 -0.010 0.000 0.291 630 A C -2.143 175.337 177.584 -0.172 0.000 1.086 630 A CA -1.028 50.959 52.037 -0.083 0.000 0.677 630 A CB 0.303 19.270 19.000 -0.054 0.000 1.278 630 A HN -0.184 nan 8.150 nan 0.000 0.414 631 P HA -0.096 nan 4.420 nan 0.000 0.218 631 P C 0.273 177.480 177.300 -0.155 0.000 1.148 631 P CA 1.871 64.774 63.100 -0.328 0.000 0.822 631 P CB 0.083 31.409 31.700 -0.623 0.000 0.784 632 D N -1.593 118.735 120.400 -0.120 0.000 2.427 632 D HA 0.136 4.770 4.640 -0.010 0.000 0.224 632 D C -0.029 176.286 176.300 0.026 0.000 1.157 632 D CA -0.265 53.757 54.000 0.035 0.000 0.828 632 D CB -0.291 40.615 40.800 0.178 0.000 0.974 632 D HN 0.028 nan 8.370 nan 0.000 0.498 633 L N 1.026 122.257 121.223 0.013 0.000 2.490 633 L HA 0.361 4.695 4.340 -0.010 0.000 0.261 633 L C -2.063 174.868 176.870 0.100 0.000 1.232 633 L CA -0.864 54.004 54.840 0.047 0.000 0.892 633 L CB 0.756 42.843 42.059 0.047 0.000 1.085 633 L HN -0.220 nan 8.230 nan 0.000 0.491 634 I N 3.898 124.509 120.570 0.068 0.000 2.460 634 I HA 0.474 4.638 4.170 -0.010 0.000 0.298 634 I C 0.120 176.294 176.117 0.094 0.000 0.989 634 I CA -0.886 60.461 61.300 0.077 0.000 1.173 634 I CB 1.920 39.928 38.000 0.013 0.000 1.338 634 I HN 0.350 nan 8.210 nan 0.000 0.456 635 I N 6.258 126.911 120.570 0.139 0.000 2.390 635 I HA 0.234 4.399 4.170 -0.010 0.000 0.283 635 I C -0.258 175.897 176.117 0.064 0.000 1.016 635 I CA -0.727 60.640 61.300 0.111 0.000 1.151 635 I CB 0.804 38.924 38.000 0.200 0.000 1.293 635 I HN 0.627 nan 8.210 nan 0.000 0.458 636 N N 4.650 123.368 118.700 0.030 0.000 2.405 636 N HA 0.041 4.775 4.740 -0.010 0.000 0.269 636 N C 0.810 176.329 175.510 0.015 0.000 1.249 636 N CA -0.569 52.489 53.050 0.013 0.000 0.974 636 N CB 0.470 38.956 38.487 -0.002 0.000 1.204 636 N HN 0.548 nan 8.380 nan 0.000 0.565 637 E N -0.986 119.217 120.200 0.004 0.000 2.130 637 E HA -0.292 4.052 4.350 -0.010 0.000 0.196 637 E C 1.206 177.800 176.600 -0.010 0.000 0.998 637 E CA 1.422 57.822 56.400 0.001 0.000 0.806 637 E CB 0.014 29.705 29.700 -0.016 0.000 0.738 637 E HN 0.474 nan 8.360 nan 0.000 0.459 638 Q N 0.429 120.220 119.800 -0.014 0.000 2.050 638 Q HA -0.088 4.246 4.340 -0.010 0.000 0.202 638 Q C 2.216 178.206 176.000 -0.016 0.000 0.980 638 Q CA 1.617 57.407 55.803 -0.020 0.000 0.840 638 Q CB -0.262 28.465 28.738 -0.019 0.000 0.898 638 Q HN 0.314 nan 8.270 nan 0.000 0.424 639 R N -0.588 119.907 120.500 -0.008 0.000 2.115 639 R HA 0.097 4.431 4.340 -0.010 0.000 0.226 639 R C 2.267 178.567 176.300 -0.000 0.000 1.100 639 R CA 0.813 56.905 56.100 -0.013 0.000 0.980 639 R CB -0.139 30.152 30.300 -0.015 0.000 0.875 639 R HN 0.278 nan 8.270 nan 0.000 0.445 640 M N 0.132 119.751 119.600 0.032 0.000 2.374 640 M HA -0.084 4.390 4.480 -0.010 0.000 0.264 640 M C 1.408 177.780 176.300 0.119 0.000 1.067 640 M CA 1.486 56.837 55.300 0.084 0.000 1.103 640 M CB -0.029 32.652 32.600 0.134 0.000 1.402 640 M HN 0.148 nan 8.290 nan 0.000 0.444 641 T N -2.129 112.446 114.554 0.036 0.000 3.145 641 T HA 0.361 4.705 4.350 -0.010 0.000 0.255 641 T C 0.456 175.145 174.700 -0.018 0.000 1.039 641 T CA -0.311 61.784 62.100 -0.009 0.000 0.928 641 T CB -0.245 68.557 68.868 -0.111 0.000 1.029 641 T HN 0.136 nan 8.240 nan 0.000 0.554 642 L N 1.862 123.071 121.223 -0.023 0.000 2.482 642 L HA 0.304 4.638 4.340 -0.010 0.000 0.273 642 L C -2.017 174.821 176.870 -0.054 0.000 1.228 642 L CA -2.146 52.665 54.840 -0.049 0.000 0.827 642 L CB 0.100 42.113 42.059 -0.076 0.000 1.099 642 L HN 0.018 nan 8.230 nan 0.000 0.494 643 P HA 0.024 nan 4.420 nan 0.000 0.266 643 P C 0.211 177.436 177.300 -0.124 0.000 1.195 643 P CA -0.148 62.921 63.100 -0.052 0.000 0.768 643 P CB 0.435 32.118 31.700 -0.028 0.000 0.838 644 C N -0.306 118.944 119.300 -0.083 0.000 5.467 644 C HA -0.170 4.284 4.460 -0.010 0.000 0.269 644 C C 2.016 176.913 174.990 -0.155 0.000 1.868 644 C CA 0.848 59.785 59.018 -0.135 0.000 1.676 644 C CB -2.283 25.246 27.740 -0.351 0.000 2.513 644 C HN 0.559 nan 8.230 nan 0.000 0.533 645 M N -1.525 118.001 119.600 -0.125 0.000 2.325 645 M HA 0.084 4.558 4.480 -0.010 0.000 0.265 645 M C 1.775 178.034 176.300 -0.067 0.000 1.094 645 M CA 1.529 56.757 55.300 -0.119 0.000 1.161 645 M CB -1.133 31.410 32.600 -0.094 0.000 1.358 645 M HN 0.523 nan 8.290 nan 0.000 0.446 646 Y N 1.797 122.035 120.300 -0.104 0.000 2.165 646 Y HA -0.278 4.266 4.550 -0.010 0.000 0.286 646 Y C 2.086 177.919 175.900 -0.112 0.000 1.155 646 Y CA 2.176 60.221 58.100 -0.092 0.000 1.164 646 Y CB -0.532 37.888 38.460 -0.067 0.000 0.978 646 Y HN 0.338 nan 8.280 nan 0.000 0.513 647 D N -0.875 119.429 120.400 -0.159 0.000 2.178 647 D HA -0.211 4.423 4.640 -0.010 0.000 0.201 647 D C 2.155 178.293 176.300 -0.270 0.000 0.980 647 D CA 1.652 55.544 54.000 -0.179 0.000 0.842 647 D CB -0.126 40.736 40.800 0.102 0.000 0.948 647 D HN 0.694 nan 8.370 nan 0.000 0.472 648 Q N -0.854 118.708 119.800 -0.397 0.000 2.204 648 Q HA -0.023 4.312 4.340 -0.010 0.000 0.198 648 Q C 2.178 178.029 176.000 -0.248 0.000 0.946 648 Q CA 0.918 56.456 55.803 -0.442 0.000 0.859 648 Q CB -0.434 27.816 28.738 -0.814 0.000 0.946 648 Q HN 0.270 nan 8.270 nan 0.000 0.474 649 C N 2.525 121.664 119.300 -0.267 0.000 2.435 649 C HA -0.051 4.403 4.460 -0.010 0.000 0.279 649 C C 2.646 177.462 174.990 -0.291 0.000 1.321 649 C CA 1.035 59.949 59.018 -0.174 0.000 1.752 649 C CB -0.689 27.013 27.740 -0.064 0.000 1.959 649 C HN 0.617 nan 8.230 nan 0.000 0.500 650 K N 1.283 121.290 120.400 -0.654 0.000 2.103 650 K HA -0.235 4.079 4.320 -0.010 0.000 0.207 650 K C 1.388 177.758 176.600 -0.383 0.000 1.048 650 K CA 2.120 58.000 56.287 -0.677 0.000 0.930 650 K CB -0.748 31.096 32.500 -1.093 0.000 0.716 650 K HN 0.614 nan 8.250 nan 0.000 0.444 651 H N 0.526 119.504 119.070 -0.154 0.000 2.389 651 H HA 0.060 4.610 4.556 -0.010 0.000 0.299 651 H C 2.218 177.562 175.328 0.026 0.000 1.081 651 H CA 2.004 58.020 56.048 -0.054 0.000 1.345 651 H CB -0.109 29.614 29.762 -0.066 0.000 1.393 651 H HN 0.170 nan 8.280 nan 0.000 0.520 652 M N -0.314 119.332 119.600 0.076 0.000 2.254 652 M HA -0.084 4.390 4.480 -0.010 0.000 0.265 652 M C 1.850 178.156 176.300 0.011 0.000 1.066 652 M CA 0.918 56.242 55.300 0.040 0.000 1.123 652 M CB -0.025 32.575 32.600 -0.001 0.000 1.388 652 M HN 0.202 nan 8.290 nan 0.000 0.425 653 L N 0.020 121.241 121.223 -0.003 0.000 2.156 653 L HA -0.095 4.239 4.340 -0.010 0.000 0.208 653 L C 2.179 179.070 176.870 0.036 0.000 1.095 653 L CA 1.490 56.324 54.840 -0.009 0.000 0.770 653 L CB -0.721 41.334 42.059 -0.007 0.000 0.914 653 L HN 0.171 nan 8.230 nan 0.000 0.439 654 F N 0.211 120.130 119.950 -0.052 0.000 2.091 654 F HA -0.292 4.229 4.527 -0.009 0.000 0.299 654 F C 2.158 177.945 175.800 -0.021 0.000 1.103 654 F CA 2.020 60.004 58.000 -0.026 0.000 1.228 654 F CB -0.364 38.638 39.000 0.003 0.000 0.984 654 F HN 0.091 nan 8.300 nan 0.000 0.477 655 I N -0.705 119.853 120.570 -0.021 0.000 2.163 655 I HA -0.361 3.803 4.170 -0.010 0.000 0.243 655 I C 2.769 178.757 176.117 -0.216 0.000 1.085 655 I CA 1.673 62.908 61.300 -0.108 0.000 1.347 655 I CB -1.023 37.017 38.000 0.067 0.000 1.044 655 I HN 0.175 nan 8.210 nan 0.000 0.408 656 S N 0.119 115.717 115.700 -0.170 0.000 2.359 656 S HA -0.241 4.224 4.470 -0.010 0.000 0.224 656 S C 2.210 176.660 174.600 -0.249 0.000 1.035 656 S CA 2.368 60.453 58.200 -0.192 0.000 1.018 656 S CB -0.518 62.602 63.200 -0.134 0.000 0.876 656 S HN 0.683 nan 8.310 nan 0.000 0.448 657 T N -0.717 113.696 114.554 -0.234 0.000 2.915 657 T HA 0.051 4.396 4.350 -0.010 0.000 0.269 657 T C 1.585 176.096 174.700 -0.315 0.000 1.071 657 T CA 0.941 62.904 62.100 -0.228 0.000 1.132 657 T CB -0.296 68.484 68.868 -0.147 0.000 0.878 657 T HN 0.246 nan 8.240 nan 0.000 0.479 658 E N 1.340 121.277 120.200 -0.438 0.000 2.072 658 E HA 0.106 4.451 4.350 -0.010 0.000 0.190 658 E C 2.290 178.681 176.600 -0.348 0.000 0.982 658 E CA 0.630 56.779 56.400 -0.419 0.000 0.803 658 E CB -0.390 28.978 29.700 -0.553 0.000 0.755 658 E HN 0.525 nan 8.360 nan 0.000 0.453 659 L N 0.728 121.694 121.223 -0.429 0.000 2.083 659 L HA -0.219 4.115 4.340 -0.010 0.000 0.209 659 L C 2.703 179.007 176.870 -0.942 0.000 1.083 659 L CA 1.160 55.636 54.840 -0.608 0.000 0.752 659 L CB -0.301 41.318 42.059 -0.734 0.000 0.899 659 L HN 0.128 nan 8.230 nan 0.000 0.433 660 Q N 0.626 119.930 119.800 -0.827 0.000 2.049 660 Q HA -0.220 4.115 4.340 -0.010 0.000 0.198 660 Q C 2.282 178.135 176.000 -0.245 0.000 0.971 660 Q CA 1.537 57.034 55.803 -0.511 0.000 0.833 660 Q CB -0.168 28.454 28.738 -0.194 0.000 0.896 660 Q HN 0.247 nan 8.270 nan 0.000 0.434 661 R N -0.391 119.979 120.500 -0.216 0.000 2.096 661 R HA -0.068 4.267 4.340 -0.010 0.000 0.235 661 R C 1.603 177.843 176.300 -0.100 0.000 1.127 661 R CA 1.446 57.470 56.100 -0.127 0.000 0.968 661 R CB -0.165 30.064 30.300 -0.119 0.000 0.861 661 R HN 0.402 nan 8.270 nan 0.000 0.440 662 L N 0.957 122.100 121.223 -0.133 0.000 2.592 662 L HA 0.089 4.423 4.340 -0.010 0.000 0.227 662 L C 0.183 177.031 176.870 -0.037 0.000 1.127 662 L CA -0.018 54.781 54.840 -0.069 0.000 0.884 662 L CB 0.177 42.202 42.059 -0.057 0.000 1.065 662 L HN 0.215 nan 8.230 nan 0.000 0.457 663 Q N 0.347 120.105 119.800 -0.070 0.000 2.439 663 Q HA -0.168 4.166 4.340 -0.010 0.000 0.325 663 Q C -0.256 175.819 176.000 0.124 0.000 1.372 663 Q CA 0.384 56.214 55.803 0.046 0.000 0.909 663 Q CB -2.009 26.773 28.738 0.073 0.000 1.167 663 Q HN 0.205 nan 8.270 nan 0.000 0.418 664 V N 1.462 121.431 119.914 0.092 0.000 2.673 664 V HA 0.073 4.187 4.120 -0.010 0.000 0.303 664 V C 1.286 177.661 176.094 0.467 0.000 1.046 664 V CA 0.802 63.250 62.300 0.247 0.000 1.126 664 V CB 1.304 33.273 31.823 0.242 0.000 0.934 664 V HN 0.577 nan 8.190 nan 0.000 0.487 665 S N 4.358 120.281 115.700 0.371 0.000 2.652 665 S HA 0.265 4.730 4.470 -0.010 0.000 0.270 665 S C 0.706 175.566 174.600 0.433 0.000 1.243 665 S CA -0.333 58.103 58.200 0.393 0.000 0.999 665 S CB 0.676 64.019 63.200 0.240 0.000 0.973 665 S HN 0.623 nan 8.310 nan 0.000 0.544 666 Y N 1.299 121.761 120.300 0.270 0.000 2.181 666 Y HA -0.079 4.466 4.550 -0.008 0.000 0.288 666 Y C 2.224 178.117 175.900 -0.011 0.000 1.146 666 Y CA 2.139 60.238 58.100 -0.002 0.000 1.164 666 Y CB -0.552 37.965 38.460 0.095 0.000 0.982 666 Y HN 0.889 nan 8.280 nan 0.000 0.515 667 E N -0.194 120.022 120.200 0.027 0.000 2.077 667 E HA -0.219 4.125 4.350 -0.010 0.000 0.193 667 E C 2.026 178.592 176.600 -0.057 0.000 0.989 667 E CA 1.468 57.825 56.400 -0.072 0.000 0.800 667 E CB -0.149 29.566 29.700 0.025 0.000 0.746 667 E HN 0.641 nan 8.360 nan 0.000 0.452 668 E N 0.199 120.421 120.200 0.037 0.000 2.077 668 E HA -0.220 4.125 4.350 -0.010 0.000 0.193 668 E C 1.932 178.559 176.600 0.044 0.000 0.989 668 E CA 1.128 57.565 56.400 0.063 0.000 0.800 668 E CB -0.244 29.530 29.700 0.124 0.000 0.746 668 E HN 0.305 nan 8.360 nan 0.000 0.452 669 Y N 1.528 121.754 120.300 -0.124 0.000 2.165 669 Y HA -0.211 4.334 4.550 -0.008 0.000 0.286 669 Y C 1.858 177.638 175.900 -0.199 0.000 1.155 669 Y CA 1.401 59.383 58.100 -0.198 0.000 1.164 669 Y CB -0.277 37.726 38.460 -0.762 0.000 0.978 669 Y HN -0.060 nan 8.280 nan 0.000 0.513 670 L N -1.042 119.832 121.223 -0.583 0.000 2.083 670 L HA -0.275 4.059 4.340 -0.010 0.000 0.209 670 L C 2.606 179.300 176.870 -0.294 0.000 1.083 670 L CA 1.296 55.790 54.840 -0.577 0.000 0.752 670 L CB -0.850 40.922 42.059 -0.478 0.000 0.899 670 L HN 0.377 nan 8.230 nan 0.000 0.433 671 C N -0.614 118.590 119.300 -0.160 0.000 2.476 671 C HA -0.130 4.324 4.460 -0.010 0.000 0.278 671 C C 2.880 177.827 174.990 -0.070 0.000 1.274 671 C CA 0.597 59.592 59.018 -0.039 0.000 1.713 671 C CB -0.527 27.232 27.740 0.031 0.000 2.039 671 C HN 0.479 nan 8.230 nan 0.000 0.484 672 M N 0.552 120.101 119.600 -0.085 0.000 2.117 672 M HA -0.181 4.293 4.480 -0.010 0.000 0.262 672 M C 2.290 178.431 176.300 -0.265 0.000 1.065 672 M CA 1.668 56.886 55.300 -0.136 0.000 1.114 672 M CB -0.493 32.093 32.600 -0.024 0.000 1.361 672 M HN 0.350 nan 8.290 nan 0.000 0.408 673 K N -0.201 120.057 120.400 -0.238 0.000 2.097 673 K HA -0.126 4.188 4.320 -0.010 0.000 0.206 673 K C 1.729 178.275 176.600 -0.089 0.000 1.049 673 K CA 1.672 57.818 56.287 -0.235 0.000 0.933 673 K CB -0.014 32.245 32.500 -0.401 0.000 0.717 673 K HN 0.213 nan 8.250 nan 0.000 0.442 674 T N 1.477 115.988 114.554 -0.072 0.000 2.746 674 T HA -0.093 4.252 4.350 -0.010 0.000 0.267 674 T C 1.671 176.271 174.700 -0.166 0.000 1.039 674 T CA 1.226 63.247 62.100 -0.132 0.000 1.142 674 T CB -0.102 68.455 68.868 -0.517 0.000 0.866 674 T HN 0.157 nan 8.240 nan 0.000 0.444 675 L N 0.450 121.598 121.223 -0.125 0.000 2.131 675 L HA -0.029 4.305 4.340 -0.010 0.000 0.210 675 L C 2.382 179.228 176.870 -0.039 0.000 1.092 675 L CA 0.923 55.738 54.840 -0.042 0.000 0.759 675 L CB -0.560 41.519 42.059 0.034 0.000 0.903 675 L HN 0.270 nan 8.230 nan 0.000 0.435 676 L N -0.748 120.405 121.223 -0.117 0.000 2.083 676 L HA -0.234 4.100 4.340 -0.010 0.000 0.209 676 L C 2.526 179.403 176.870 0.012 0.000 1.083 676 L CA 0.781 55.549 54.840 -0.121 0.000 0.752 676 L CB -0.481 41.435 42.059 -0.237 0.000 0.899 676 L HN 0.275 nan 8.230 nan 0.000 0.433 677 L N -0.069 121.191 121.223 0.062 0.000 2.187 677 L HA -0.147 4.187 4.340 -0.010 0.000 0.213 677 L C 1.582 178.568 176.870 0.193 0.000 1.100 677 L CA 1.734 56.654 54.840 0.132 0.000 0.765 677 L CB -0.167 41.938 42.059 0.076 0.000 0.904 677 L HN 0.178 nan 8.230 nan 0.000 0.437 678 L N -1.402 119.919 121.223 0.162 0.000 3.017 678 L HA 0.256 4.590 4.340 -0.010 0.000 0.255 678 L C 1.167 178.229 176.870 0.319 0.000 1.247 678 L CA -0.073 54.946 54.840 0.298 0.000 1.038 678 L CB -0.123 41.960 42.059 0.040 0.000 1.380 678 L HN 0.012 nan 8.230 nan 0.000 0.548 679 S N -1.138 114.698 115.700 0.228 0.000 2.539 679 S HA 0.185 4.649 4.470 -0.010 0.000 0.221 679 S C 0.565 175.341 174.600 0.293 0.000 0.987 679 S CA -0.149 58.178 58.200 0.212 0.000 0.929 679 S CB 0.564 63.817 63.200 0.089 0.000 0.832 679 S HN 0.266 nan 8.310 nan 0.000 0.492 680 S N 1.918 117.789 115.700 0.285 0.000 2.707 680 S HA 0.634 5.098 4.470 -0.010 0.000 0.303 680 S C -0.357 174.423 174.600 0.300 0.000 1.132 680 S CA -0.786 57.585 58.200 0.285 0.000 1.046 680 S CB 1.854 65.240 63.200 0.309 0.000 1.004 680 S HN 0.262 nan 8.310 nan 0.000 0.483 681 V N 0.176 120.209 119.914 0.198 0.000 3.074 681 V HA 0.826 4.940 4.120 -0.010 0.000 0.314 681 V C -3.022 173.189 176.094 0.196 0.000 1.117 681 V CA -3.226 59.127 62.300 0.089 0.000 1.014 681 V CB 1.576 33.297 31.823 -0.170 0.000 1.057 681 V HN 0.508 nan 8.190 nan 0.000 0.438 682 P HA 0.276 nan 4.420 nan 0.000 0.275 682 P C 0.170 177.493 177.300 0.037 0.000 1.227 682 P CA -0.174 63.030 63.100 0.173 0.000 0.781 682 P CB 1.039 32.775 31.700 0.060 0.000 0.906 683 K N 2.172 122.586 120.400 0.024 0.000 2.160 683 K HA -0.190 4.124 4.320 -0.010 0.000 0.206 683 K C 1.669 178.252 176.600 -0.028 0.000 1.047 683 K CA 1.491 57.768 56.287 -0.017 0.000 0.930 683 K CB 0.097 32.580 32.500 -0.028 0.000 0.720 683 K HN 0.563 nan 8.250 nan 0.000 0.450 684 E N -0.002 120.182 120.200 -0.027 0.000 2.481 684 E HA 0.007 4.351 4.350 -0.010 0.000 0.195 684 E C 0.480 177.047 176.600 -0.055 0.000 1.047 684 E CA 0.780 57.157 56.400 -0.038 0.000 0.867 684 E CB 0.145 29.823 29.700 -0.036 0.000 0.858 684 E HN 0.246 nan 8.360 nan 0.000 0.513 685 G N 0.714 109.472 108.800 -0.071 0.000 2.699 685 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.686 685 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.686 685 G C -0.664 174.153 174.900 -0.138 0.000 1.301 685 G CA -0.313 44.725 45.100 -0.104 0.000 0.816 685 G HN 0.165 nan 8.290 nan 0.000 0.595 686 L N 0.395 121.505 121.223 -0.189 0.000 2.456 686 L HA 0.417 4.751 4.340 -0.010 0.000 0.257 686 L C 2.015 178.794 176.870 -0.152 0.000 1.162 686 L CA -0.633 54.082 54.840 -0.208 0.000 0.808 686 L CB 0.814 42.699 42.059 -0.290 0.000 1.136 686 L HN 0.792 nan 8.230 nan 0.000 0.466 687 K N -0.010 120.287 120.400 -0.172 0.000 2.103 687 K HA -0.009 4.305 4.320 -0.010 0.000 0.204 687 K C 0.637 177.192 176.600 -0.075 0.000 1.052 687 K CA 0.951 57.138 56.287 -0.166 0.000 0.945 687 K CB 0.108 32.403 32.500 -0.342 0.000 0.722 687 K HN 0.474 nan 8.250 nan 0.000 0.443 688 S N 1.481 117.153 115.700 -0.046 0.000 2.738 688 S HA 0.068 4.532 4.470 -0.010 0.000 0.227 688 S C 0.656 175.275 174.600 0.033 0.000 1.311 688 S CA -0.350 57.854 58.200 0.007 0.000 1.249 688 S CB 0.771 63.987 63.200 0.027 0.000 1.030 688 S HN 0.166 nan 8.310 nan 0.000 0.512 689 Q N 2.495 122.299 119.800 0.007 0.000 2.077 689 Q HA -0.162 4.172 4.340 -0.010 0.000 0.206 689 Q C 1.836 177.906 176.000 0.116 0.000 0.989 689 Q CA 1.834 57.662 55.803 0.042 0.000 0.853 689 Q CB -0.096 28.641 28.738 -0.003 0.000 0.907 689 Q HN 0.595 nan 8.270 nan 0.000 0.418 690 E N -0.643 119.598 120.200 0.069 0.000 2.077 690 E HA -0.180 4.164 4.350 -0.010 0.000 0.193 690 E C 1.918 178.559 176.600 0.069 0.000 0.989 690 E CA 1.148 57.584 56.400 0.060 0.000 0.800 690 E CB -0.191 29.528 29.700 0.031 0.000 0.746 690 E HN 0.304 nan 8.360 nan 0.000 0.452 691 L N 0.614 121.880 121.223 0.071 0.000 2.046 691 L HA -0.146 4.188 4.340 -0.010 0.000 0.208 691 L C 2.154 179.077 176.870 0.089 0.000 1.077 691 L CA 1.483 56.358 54.840 0.059 0.000 0.747 691 L CB -0.672 41.416 42.059 0.048 0.000 0.896 691 L HN 0.073 nan 8.230 nan 0.000 0.432 692 F N 0.537 120.482 119.950 -0.007 0.000 2.095 692 F HA -0.265 4.257 4.527 -0.010 0.000 0.298 692 F C 2.104 177.917 175.800 0.022 0.000 1.104 692 F CA 2.091 60.096 58.000 0.007 0.000 1.232 692 F CB -0.404 38.591 39.000 -0.008 0.000 0.987 692 F HN 0.198 nan 8.300 nan 0.000 0.475 693 D N 0.519 121.002 120.400 0.138 0.000 2.123 693 D HA -0.194 4.440 4.640 -0.010 0.000 0.196 693 D C 2.123 178.375 176.300 -0.081 0.000 0.992 693 D CA 1.822 55.830 54.000 0.013 0.000 0.833 693 D CB -0.491 40.362 40.800 0.088 0.000 0.954 693 D HN 0.531 nan 8.370 nan 0.000 0.455 694 E N 0.253 120.426 120.200 -0.045 0.000 2.051 694 E HA -0.117 4.227 4.350 -0.010 0.000 0.192 694 E C 2.410 178.955 176.600 -0.092 0.000 0.991 694 E CA 0.547 56.913 56.400 -0.056 0.000 0.799 694 E CB -0.075 29.605 29.700 -0.032 0.000 0.748 694 E HN 0.315 nan 8.360 nan 0.000 0.449 695 I N 0.774 121.283 120.570 -0.102 0.000 2.226 695 I HA -0.286 3.878 4.170 -0.010 0.000 0.245 695 I C 2.760 178.836 176.117 -0.068 0.000 1.100 695 I CA 1.126 62.382 61.300 -0.074 0.000 1.374 695 I CB -0.293 37.695 38.000 -0.020 0.000 1.057 695 I HN 0.043 nan 8.210 nan 0.000 0.413 696 R N 1.040 121.394 120.500 -0.242 0.000 2.081 696 R HA -0.166 4.168 4.340 -0.010 0.000 0.235 696 R C 2.389 178.662 176.300 -0.044 0.000 1.131 696 R CA 1.567 57.547 56.100 -0.200 0.000 0.960 696 R CB -0.151 29.878 30.300 -0.452 0.000 0.856 696 R HN 0.245 nan 8.270 nan 0.000 0.436 697 M N -0.468 119.089 119.600 -0.072 0.000 2.213 697 M HA -0.166 4.308 4.480 -0.010 0.000 0.263 697 M C 2.122 178.386 176.300 -0.060 0.000 1.062 697 M CA 1.709 56.989 55.300 -0.033 0.000 1.105 697 M CB -0.114 32.462 32.600 -0.039 0.000 1.385 697 M HN 0.237 nan 8.290 nan 0.000 0.417 698 T N -0.572 113.900 114.554 -0.136 0.000 2.720 698 T HA -0.178 4.166 4.350 -0.010 0.000 0.268 698 T C 1.234 175.727 174.700 -0.346 0.000 1.037 698 T CA 1.522 63.457 62.100 -0.275 0.000 1.144 698 T CB -0.200 68.433 68.868 -0.393 0.000 0.864 698 T HN 0.368 nan 8.240 nan 0.000 0.444 699 Y N 0.152 120.431 120.300 -0.034 0.000 2.475 699 Y HA 0.289 4.833 4.550 -0.010 0.000 0.289 699 Y C 2.022 177.940 175.900 0.031 0.000 1.121 699 Y CA -0.050 58.041 58.100 -0.016 0.000 1.257 699 Y CB -0.272 38.168 38.460 -0.033 0.000 1.026 699 Y HN 0.219 nan 8.280 nan 0.000 0.555 700 I N 0.037 120.710 120.570 0.171 0.000 2.252 700 I HA -0.310 3.854 4.170 -0.010 0.000 0.245 700 I C 2.063 178.257 176.117 0.128 0.000 1.102 700 I CA 1.524 62.955 61.300 0.218 0.000 1.385 700 I CB -0.267 37.896 38.000 0.271 0.000 1.064 700 I HN 0.131 nan 8.210 nan 0.000 0.414 701 K N 0.369 120.783 120.400 0.023 0.000 2.057 701 K HA -0.233 4.081 4.320 -0.010 0.000 0.207 701 K C 2.064 178.648 176.600 -0.026 0.000 1.049 701 K CA 1.445 57.706 56.287 -0.043 0.000 0.931 701 K CB -0.146 32.310 32.500 -0.074 0.000 0.714 701 K HN 0.091 nan 8.250 nan 0.000 0.440 702 E N 1.216 121.404 120.200 -0.020 0.000 2.118 702 E HA -0.189 4.155 4.350 -0.010 0.000 0.195 702 E C 1.773 178.402 176.600 0.049 0.000 0.992 702 E CA 0.751 57.151 56.400 0.001 0.000 0.804 702 E CB -0.138 29.566 29.700 0.006 0.000 0.741 702 E HN 0.140 nan 8.360 nan 0.000 0.458 703 L N -0.203 121.076 121.223 0.092 0.000 2.046 703 L HA 0.001 4.335 4.340 -0.010 0.000 0.208 703 L C 2.155 179.097 176.870 0.121 0.000 1.077 703 L CA 2.440 57.346 54.840 0.111 0.000 0.747 703 L CB -1.078 41.062 42.059 0.135 0.000 0.896 703 L HN 0.213 nan 8.230 nan 0.000 0.432 704 G N -0.659 108.195 108.800 0.090 0.000 2.440 704 G HA2 -0.280 3.674 3.960 -0.010 0.000 0.218 704 G HA3 -0.280 3.674 3.960 -0.010 0.000 0.218 704 G C 1.665 176.563 174.900 -0.002 0.000 1.154 704 G CA 0.939 46.032 45.100 -0.013 0.000 0.767 704 G HN 0.458 nan 8.290 nan 0.000 0.552 705 K N 0.569 120.967 120.400 -0.002 0.000 2.097 705 K HA 0.111 4.425 4.320 -0.010 0.000 0.205 705 K C 2.895 179.511 176.600 0.028 0.000 1.050 705 K CA 0.885 57.174 56.287 0.004 0.000 0.938 705 K CB -0.166 32.331 32.500 -0.005 0.000 0.718 705 K HN 0.271 nan 8.250 nan 0.000 0.442 706 A N 1.307 124.152 122.820 0.042 0.000 1.930 706 A HA -0.111 4.203 4.320 -0.010 0.000 0.217 706 A C 2.088 179.714 177.584 0.069 0.000 1.175 706 A CA 1.146 53.216 52.037 0.054 0.000 0.627 706 A CB -0.469 18.564 19.000 0.054 0.000 0.815 706 A HN 0.151 nan 8.150 nan 0.000 0.443 707 I N -0.702 119.915 120.570 0.079 0.000 2.202 707 I HA -0.185 3.979 4.170 -0.010 0.000 0.242 707 I C 2.333 178.494 176.117 0.074 0.000 1.091 707 I CA 0.958 62.313 61.300 0.091 0.000 1.368 707 I CB -0.281 37.791 38.000 0.120 0.000 1.058 707 I HN 0.134 nan 8.210 nan 0.000 0.410 708 V N 0.964 120.911 119.914 0.056 0.000 2.392 708 V HA -0.333 3.782 4.120 -0.010 0.000 0.249 708 V C 2.492 178.613 176.094 0.045 0.000 1.059 708 V CA 1.797 64.124 62.300 0.045 0.000 1.051 708 V CB -0.702 31.136 31.823 0.025 0.000 0.658 708 V HN 0.403 nan 8.190 nan 0.000 0.455 709 K N 0.040 120.467 120.400 0.046 0.000 2.281 709 K HA -0.164 4.150 4.320 -0.010 0.000 0.203 709 K C 2.124 178.756 176.600 0.053 0.000 1.046 709 K CA 1.126 57.440 56.287 0.046 0.000 0.938 709 K CB -0.107 32.421 32.500 0.047 0.000 0.737 709 K HN 0.419 nan 8.250 nan 0.000 0.458 710 R N 0.605 121.142 120.500 0.062 0.000 2.357 710 R HA -0.059 4.275 4.340 -0.010 0.000 0.202 710 R C -0.192 176.141 176.300 0.055 0.000 1.047 710 R CA 0.684 56.822 56.100 0.064 0.000 1.034 710 R CB -0.121 30.223 30.300 0.075 0.000 0.875 710 R HN 0.307 nan 8.270 nan 0.000 0.473 711 E N -1.293 118.937 120.200 0.049 0.000 2.637 711 E HA -0.164 4.180 4.350 -0.010 0.000 0.265 711 E C 0.283 176.909 176.600 0.044 0.000 1.073 711 E CA 0.302 56.728 56.400 0.042 0.000 0.778 711 E CB -1.470 28.252 29.700 0.037 0.000 1.362 711 E HN 0.584 nan 8.360 nan 0.000 0.413 712 G N 0.791 109.622 108.800 0.052 0.000 2.588 712 G HA2 0.366 4.320 3.960 -0.010 0.000 0.281 712 G HA3 0.366 4.320 3.960 -0.010 0.000 0.281 712 G C 0.238 175.169 174.900 0.051 0.000 1.236 712 G CA -0.002 45.130 45.100 0.053 0.000 0.969 712 G HN 0.230 nan 8.290 nan 0.000 0.504 713 N N -1.560 117.169 118.700 0.049 0.000 2.364 713 N HA 0.174 4.908 4.740 -0.010 0.000 0.264 713 N C 1.277 176.822 175.510 0.059 0.000 1.263 713 N CA 0.027 53.103 53.050 0.043 0.000 0.959 713 N CB 0.627 39.132 38.487 0.031 0.000 1.204 713 N HN 0.210 nan 8.380 nan 0.000 0.550 714 S N -0.680 115.051 115.700 0.052 0.000 2.365 714 S HA -0.220 4.244 4.470 -0.010 0.000 0.225 714 S C 1.771 176.434 174.600 0.106 0.000 1.039 714 S CA 1.555 59.799 58.200 0.073 0.000 1.033 714 S CB -0.655 62.572 63.200 0.044 0.000 0.887 714 S HN 0.679 nan 8.310 nan 0.000 0.447 715 S N 0.737 116.473 115.700 0.061 0.000 2.368 715 S HA -0.136 4.328 4.470 -0.010 0.000 0.225 715 S C 1.959 176.640 174.600 0.135 0.000 1.030 715 S CA 1.224 59.459 58.200 0.058 0.000 0.999 715 S CB -0.288 62.910 63.200 -0.004 0.000 0.844 715 S HN 0.544 nan 8.310 nan 0.000 0.459 716 Q N 0.432 120.299 119.800 0.112 0.000 2.119 716 Q HA -0.051 4.283 4.340 -0.010 0.000 0.201 716 Q C 1.919 178.017 176.000 0.164 0.000 0.972 716 Q CA 1.367 57.243 55.803 0.123 0.000 0.847 716 Q CB -0.215 28.575 28.738 0.086 0.000 0.903 716 Q HN 0.481 nan 8.270 nan 0.000 0.433 717 N N 0.235 119.036 118.700 0.168 0.000 2.120 717 N HA -0.181 4.553 4.740 -0.010 0.000 0.188 717 N C 1.088 176.753 175.510 0.259 0.000 1.024 717 N CA 0.931 54.088 53.050 0.178 0.000 0.852 717 N CB -0.434 38.133 38.487 0.133 0.000 1.003 717 N HN 0.428 nan 8.380 nan 0.000 0.424 718 W N 2.298 123.655 121.300 0.095 0.000 2.355 718 W HA -0.145 4.508 4.660 -0.010 0.000 0.309 718 W C 1.998 178.632 176.519 0.193 0.000 1.206 718 W CA 1.402 58.829 57.345 0.136 0.000 1.284 718 W CB -0.406 29.105 29.460 0.085 0.000 1.145 718 W HN 0.225 nan 8.180 nan 0.000 0.502 719 Q N 0.599 120.674 119.800 0.460 0.000 2.084 719 Q HA -0.272 4.062 4.340 -0.010 0.000 0.202 719 Q C 2.515 178.665 176.000 0.251 0.000 0.978 719 Q CA 2.060 58.057 55.803 0.323 0.000 0.844 719 Q CB -0.422 28.444 28.738 0.213 0.000 0.898 719 Q HN 0.208 nan 8.270 nan 0.000 0.426 720 R N -0.678 119.949 120.500 0.211 0.000 2.096 720 R HA -0.152 4.182 4.340 -0.010 0.000 0.235 720 R C 2.080 178.470 176.300 0.150 0.000 1.127 720 R CA 1.405 57.600 56.100 0.159 0.000 0.968 720 R CB -0.379 30.005 30.300 0.139 0.000 0.861 720 R HN 0.327 nan 8.270 nan 0.000 0.440 721 F N 0.145 120.104 119.950 0.016 0.000 2.171 721 F HA -0.219 4.302 4.527 -0.010 0.000 0.300 721 F C 1.845 177.603 175.800 -0.070 0.000 1.090 721 F CA 1.476 59.432 58.000 -0.074 0.000 1.293 721 F CB -0.540 38.377 39.000 -0.137 0.000 1.013 721 F HN 0.078 nan 8.300 nan 0.000 0.486 722 Y N 1.047 121.301 120.300 -0.077 0.000 2.114 722 Y HA -0.288 4.256 4.550 -0.010 0.000 0.284 722 Y C 2.568 178.389 175.900 -0.132 0.000 1.143 722 Y CA 2.347 60.397 58.100 -0.083 0.000 1.135 722 Y CB -0.681 37.787 38.460 0.013 0.000 0.980 722 Y HN 0.163 nan 8.280 nan 0.000 0.499 723 Q N -0.175 119.687 119.800 0.103 0.000 2.084 723 Q HA -0.195 4.139 4.340 -0.010 0.000 0.202 723 Q C 2.305 178.226 176.000 -0.131 0.000 0.978 723 Q CA 2.035 57.846 55.803 0.013 0.000 0.844 723 Q CB -0.235 28.547 28.738 0.074 0.000 0.898 723 Q HN 0.522 nan 8.270 nan 0.000 0.426 724 L N 0.175 121.297 121.223 -0.169 0.000 2.156 724 L HA -0.121 4.213 4.340 -0.010 0.000 0.208 724 L C 2.609 179.265 176.870 -0.356 0.000 1.095 724 L CA 1.470 56.190 54.840 -0.200 0.000 0.770 724 L CB -0.793 41.175 42.059 -0.152 0.000 0.914 724 L HN 0.422 nan 8.230 nan 0.000 0.439 725 T N -3.658 110.542 114.554 -0.591 0.000 2.904 725 T HA -0.104 4.240 4.350 -0.010 0.000 0.267 725 T C 1.962 176.498 174.700 -0.274 0.000 1.059 725 T CA 0.433 62.083 62.100 -0.750 0.000 1.137 725 T CB -0.059 68.058 68.868 -1.252 0.000 0.879 725 T HN 0.028 nan 8.240 nan 0.000 0.467 726 K N 0.820 121.030 120.400 -0.317 0.000 2.057 726 K HA 0.102 4.416 4.320 -0.010 0.000 0.206 726 K C 2.226 178.757 176.600 -0.116 0.000 1.050 726 K CA 0.765 56.866 56.287 -0.311 0.000 0.935 726 K CB -0.871 31.360 32.500 -0.448 0.000 0.715 726 K HN 0.327 nan 8.250 nan 0.000 0.439 727 L N 1.563 122.720 121.223 -0.110 0.000 2.012 727 L HA -0.137 4.198 4.340 -0.010 0.000 0.210 727 L C 2.138 178.987 176.870 -0.035 0.000 1.073 727 L CA 1.449 56.268 54.840 -0.035 0.000 0.748 727 L CB -0.677 41.367 42.059 -0.025 0.000 0.891 727 L HN 0.095 nan 8.230 nan 0.000 0.431 728 L N -0.654 120.507 121.223 -0.103 0.000 2.012 728 L HA -0.267 4.067 4.340 -0.010 0.000 0.210 728 L C 2.308 179.157 176.870 -0.036 0.000 1.073 728 L CA 1.619 56.389 54.840 -0.118 0.000 0.748 728 L CB -0.834 41.170 42.059 -0.091 0.000 0.891 728 L HN 0.280 nan 8.230 nan 0.000 0.431 729 D N -0.547 119.908 120.400 0.091 0.000 2.123 729 D HA -0.179 4.455 4.640 -0.010 0.000 0.196 729 D C 2.371 178.752 176.300 0.136 0.000 0.992 729 D CA 1.679 55.792 54.000 0.188 0.000 0.833 729 D CB -0.158 40.767 40.800 0.208 0.000 0.954 729 D HN 0.324 nan 8.370 nan 0.000 0.455 730 S N -0.483 115.272 115.700 0.091 0.000 2.474 730 S HA -0.103 4.361 4.470 -0.010 0.000 0.235 730 S C 1.839 176.510 174.600 0.118 0.000 0.997 730 S CA 0.470 58.746 58.200 0.126 0.000 0.949 730 S CB -0.190 63.133 63.200 0.204 0.000 0.766 730 S HN 0.051 nan 8.310 nan 0.000 0.517 731 M N 1.326 120.942 119.600 0.027 0.000 2.296 731 M HA -0.012 4.462 4.480 -0.010 0.000 0.265 731 M C 1.887 178.150 176.300 -0.061 0.000 1.064 731 M CA 1.221 56.501 55.300 -0.033 0.000 1.109 731 M CB -1.405 31.091 32.600 -0.174 0.000 1.396 731 M HN 0.482 nan 8.290 nan 0.000 0.430 732 H N 0.425 119.497 119.070 0.004 0.000 2.353 732 H HA -0.107 4.444 4.556 -0.009 0.000 0.300 732 H C 1.512 176.823 175.328 -0.028 0.000 1.090 732 H CA 1.426 57.466 56.048 -0.013 0.000 1.327 732 H CB -0.152 29.607 29.762 -0.004 0.000 1.383 732 H HN 0.374 nan 8.280 nan 0.000 0.508 733 D N 0.257 120.716 120.400 0.097 0.000 2.117 733 D HA -0.094 4.540 4.640 -0.010 0.000 0.198 733 D C 2.431 178.697 176.300 -0.057 0.000 0.982 733 D CA 0.449 54.452 54.000 0.005 0.000 0.828 733 D CB -0.292 40.495 40.800 -0.022 0.000 0.967 733 D HN 0.110 nan 8.370 nan 0.000 0.464 734 V N 1.112 121.009 119.914 -0.028 0.000 2.255 734 V HA -0.222 3.892 4.120 -0.010 0.000 0.247 734 V C 2.724 178.767 176.094 -0.084 0.000 1.051 734 V CA 1.170 63.450 62.300 -0.033 0.000 1.018 734 V CB -0.458 31.425 31.823 0.099 0.000 0.641 734 V HN 0.050 nan 8.190 nan 0.000 0.445 735 V N -0.374 119.499 119.914 -0.068 0.000 2.407 735 V HA -0.279 3.835 4.120 -0.010 0.000 0.248 735 V C 2.465 178.461 176.094 -0.164 0.000 1.055 735 V CA 2.222 64.446 62.300 -0.126 0.000 1.049 735 V CB -0.607 31.145 31.823 -0.119 0.000 0.662 735 V HN 0.593 nan 8.190 nan 0.000 0.455 736 E N 0.581 120.722 120.200 -0.099 0.000 2.118 736 E HA -0.209 4.136 4.350 -0.010 0.000 0.195 736 E C 2.097 178.592 176.600 -0.175 0.000 0.992 736 E CA 1.519 57.865 56.400 -0.090 0.000 0.804 736 E CB -0.182 29.507 29.700 -0.020 0.000 0.741 736 E HN 0.585 nan 8.360 nan 0.000 0.458 737 N N -0.194 118.365 118.700 -0.236 0.000 2.142 737 N HA -0.118 4.616 4.740 -0.010 0.000 0.186 737 N C 1.882 177.276 175.510 -0.194 0.000 1.023 737 N CA 1.043 53.883 53.050 -0.350 0.000 0.852 737 N CB -0.136 37.832 38.487 -0.864 0.000 0.998 737 N HN 0.249 nan 8.380 nan 0.000 0.424 738 L N 0.833 121.953 121.223 -0.172 0.000 2.056 738 L HA -0.054 4.280 4.340 -0.010 0.000 0.207 738 L C 2.304 179.066 176.870 -0.180 0.000 1.078 738 L CA 0.696 55.484 54.840 -0.086 0.000 0.749 738 L CB -0.439 41.555 42.059 -0.109 0.000 0.901 738 L HN 0.092 nan 8.230 nan 0.000 0.433 739 L N -0.936 120.041 121.223 -0.410 0.000 2.141 739 L HA -0.174 4.160 4.340 -0.010 0.000 0.209 739 L C 2.846 179.237 176.870 -0.797 0.000 1.094 739 L CA 0.883 55.214 54.840 -0.848 0.000 0.763 739 L CB -0.428 40.938 42.059 -1.155 0.000 0.908 739 L HN 0.258 nan 8.230 nan 0.000 0.437 740 S N -0.639 114.807 115.700 -0.423 0.000 2.359 740 S HA -0.228 4.236 4.470 -0.010 0.000 0.224 740 S C 2.013 176.492 174.600 -0.200 0.000 1.035 740 S CA 1.417 59.458 58.200 -0.265 0.000 1.018 740 S CB -0.248 62.819 63.200 -0.222 0.000 0.876 740 S HN 0.359 nan 8.310 nan 0.000 0.448 741 Y N 0.706 120.960 120.300 -0.077 0.000 2.163 741 Y HA -0.105 4.440 4.550 -0.009 0.000 0.288 741 Y C 3.059 179.024 175.900 0.108 0.000 1.136 741 Y CA 1.082 59.204 58.100 0.037 0.000 1.147 741 Y CB -1.136 37.346 38.460 0.038 0.000 0.987 741 Y HN 0.464 nan 8.280 nan 0.000 0.509 742 C N -0.126 119.285 119.300 0.186 0.000 2.393 742 C HA -0.262 4.192 4.460 -0.010 0.000 0.276 742 C C 2.703 177.916 174.990 0.372 0.000 1.215 742 C CA 1.209 60.397 59.018 0.283 0.000 1.743 742 C CB -1.543 26.261 27.740 0.106 0.000 2.044 742 C HN 0.497 nan 8.230 nan 0.000 0.464 743 F N 0.997 121.014 119.950 0.111 0.000 2.146 743 F HA -0.056 4.466 4.527 -0.009 0.000 0.298 743 F C 2.623 178.504 175.800 0.136 0.000 1.096 743 F CA 1.527 59.576 58.000 0.081 0.000 1.275 743 F CB -1.526 37.457 39.000 -0.028 0.000 1.008 743 F HN 0.435 nan 8.300 nan 0.000 0.480 744 Q N -0.411 119.562 119.800 0.287 0.000 2.079 744 Q HA -0.151 4.184 4.340 -0.010 0.000 0.200 744 Q C 2.249 178.389 176.000 0.234 0.000 0.974 744 Q CA 2.247 58.168 55.803 0.196 0.000 0.840 744 Q CB -0.549 28.246 28.738 0.095 0.000 0.898 744 Q HN 0.521 nan 8.270 nan 0.000 0.430 745 T N -1.283 113.469 114.554 0.331 0.000 2.867 745 T HA -0.145 4.199 4.350 -0.010 0.000 0.268 745 T C 1.558 176.530 174.700 0.453 0.000 1.057 745 T CA 0.789 63.133 62.100 0.408 0.000 1.136 745 T CB -0.364 68.804 68.868 0.499 0.000 0.874 745 T HN 0.244 nan 8.240 nan 0.000 0.466 746 F N 1.723 121.796 119.950 0.204 0.000 2.163 746 F HA 0.268 4.789 4.527 -0.010 0.000 0.297 746 F C 1.895 177.676 175.800 -0.030 0.000 1.094 746 F CA 0.695 58.605 58.000 -0.150 0.000 1.290 746 F CB -0.326 38.334 39.000 -0.566 0.000 1.017 746 F HN 0.071 nan 8.300 nan 0.000 0.483 747 L N -0.327 120.883 121.223 -0.021 0.000 2.072 747 L HA -0.106 4.228 4.340 -0.010 0.000 0.205 747 L C 0.545 177.355 176.870 -0.100 0.000 1.079 747 L CA 0.898 55.669 54.840 -0.115 0.000 0.752 747 L CB -0.638 41.444 42.059 0.038 0.000 0.906 747 L HN -0.035 nan 8.230 nan 0.000 0.436 748 D N 0.888 121.284 120.400 -0.008 0.000 2.441 748 D HA -0.031 4.604 4.640 -0.010 0.000 0.243 748 D C 1.038 177.325 176.300 -0.023 0.000 1.257 748 D CA 0.138 54.136 54.000 -0.002 0.000 1.027 748 D CB 0.538 41.365 40.800 0.044 0.000 1.084 748 D HN -0.017 nan 8.370 nan 0.000 0.514 749 K N 1.119 121.478 120.400 -0.069 0.000 2.209 749 K HA -0.132 4.182 4.320 -0.010 0.000 0.204 749 K C 1.895 178.469 176.600 -0.043 0.000 1.048 749 K CA 0.710 56.955 56.287 -0.071 0.000 0.940 749 K CB -0.492 31.951 32.500 -0.095 0.000 0.729 749 K HN 0.438 nan 8.250 nan 0.000 0.451 750 S N 0.823 116.497 115.700 -0.044 0.000 2.419 750 S HA -0.107 4.358 4.470 -0.010 0.000 0.233 750 S C 1.991 176.545 174.600 -0.078 0.000 1.016 750 S CA 0.759 58.925 58.200 -0.056 0.000 0.974 750 S CB -0.213 62.954 63.200 -0.055 0.000 0.786 750 S HN 0.231 nan 8.310 nan 0.000 0.492 751 M N 1.145 120.713 119.600 -0.054 0.000 2.549 751 M HA 0.067 4.541 4.480 -0.010 0.000 0.260 751 M C 0.248 176.517 176.300 -0.050 0.000 1.076 751 M CA 0.447 55.701 55.300 -0.078 0.000 1.090 751 M CB -0.564 32.061 32.600 0.042 0.000 1.418 751 M HN 0.350 nan 8.290 nan 0.000 0.486 752 S N 1.033 116.725 115.700 -0.014 0.000 3.491 752 S HA -0.169 4.295 4.470 -0.010 0.000 0.371 752 S C -0.080 174.566 174.600 0.076 0.000 0.980 752 S CA 0.378 58.586 58.200 0.014 0.000 1.204 752 S CB -1.745 61.439 63.200 -0.026 0.000 0.915 752 S HN 0.480 nan 8.310 nan 0.000 0.482 753 I N 1.474 122.128 120.570 0.140 0.000 2.321 753 I HA 0.244 4.408 4.170 -0.010 0.000 0.291 753 I C 0.624 176.845 176.117 0.173 0.000 0.998 753 I CA -0.234 61.163 61.300 0.160 0.000 1.227 753 I CB 1.091 39.230 38.000 0.230 0.000 1.368 753 I HN 0.207 nan 8.210 nan 0.000 0.466 754 E N 5.704 125.944 120.200 0.067 0.000 2.277 754 E HA 0.483 4.827 4.350 -0.010 0.000 0.274 754 E C -1.389 175.200 176.600 -0.017 0.000 1.022 754 E CA -0.482 55.987 56.400 0.115 0.000 0.853 754 E CB 1.669 31.410 29.700 0.068 0.000 1.086 754 E HN 0.259 nan 8.360 nan 0.000 0.397 755 F N 1.998 122.037 119.950 0.149 0.000 2.540 755 F HA 0.322 4.843 4.527 -0.009 0.000 0.317 755 F C -1.942 173.921 175.800 0.106 0.000 1.104 755 F CA -2.344 55.747 58.000 0.152 0.000 0.913 755 F CB 1.331 40.484 39.000 0.255 0.000 1.170 755 F HN 0.273 nan 8.300 nan 0.000 0.450 756 P HA 0.114 nan 4.420 nan 0.000 0.272 756 P C 0.470 177.848 177.300 0.130 0.000 1.240 756 P CA -0.105 63.074 63.100 0.131 0.000 0.791 756 P CB 1.043 32.788 31.700 0.075 0.000 0.978 757 E N -0.182 120.069 120.200 0.086 0.000 2.049 757 E HA -0.259 4.085 4.350 -0.010 0.000 0.198 757 E C 1.796 178.410 176.600 0.023 0.000 1.007 757 E CA 1.699 58.137 56.400 0.064 0.000 0.809 757 E CB -0.272 29.454 29.700 0.045 0.000 0.749 757 E HN 0.368 nan 8.360 nan 0.000 0.450 758 M N 0.392 119.992 119.600 -0.000 0.000 2.065 758 M HA -0.186 4.288 4.480 -0.010 0.000 0.259 758 M C 1.985 178.211 176.300 -0.123 0.000 1.069 758 M CA 1.425 56.697 55.300 -0.047 0.000 1.110 758 M CB -0.362 32.214 32.600 -0.041 0.000 1.328 758 M HN 0.128 nan 8.290 nan 0.000 0.405 759 L N 0.535 121.682 121.223 -0.127 0.000 2.046 759 L HA -0.043 4.291 4.340 -0.010 0.000 0.208 759 L C 2.586 179.288 176.870 -0.280 0.000 1.077 759 L CA 2.213 56.901 54.840 -0.254 0.000 0.747 759 L CB -1.584 40.431 42.059 -0.073 0.000 0.896 759 L HN 0.480 nan 8.230 nan 0.000 0.432 760 A N -1.125 121.623 122.820 -0.120 0.000 1.908 760 A HA -0.284 4.030 4.320 -0.010 0.000 0.218 760 A C 2.338 179.795 177.584 -0.211 0.000 1.181 760 A CA 1.940 53.881 52.037 -0.159 0.000 0.627 760 A CB -0.656 18.465 19.000 0.201 0.000 0.818 760 A HN 0.551 nan 8.150 nan 0.000 0.445 761 E N -0.197 119.936 120.200 -0.111 0.000 2.051 761 E HA -0.180 4.165 4.350 -0.010 0.000 0.192 761 E C 1.954 178.471 176.600 -0.138 0.000 0.991 761 E CA 1.380 57.728 56.400 -0.087 0.000 0.799 761 E CB -0.230 29.441 29.700 -0.048 0.000 0.748 761 E HN 0.680 nan 8.360 nan 0.000 0.449 762 I N 0.851 121.299 120.570 -0.203 0.000 2.142 762 I HA -0.302 3.862 4.170 -0.010 0.000 0.240 762 I C 2.503 178.517 176.117 -0.172 0.000 1.078 762 I CA 1.058 62.239 61.300 -0.199 0.000 1.343 762 I CB -0.298 37.480 38.000 -0.370 0.000 1.046 762 I HN 0.186 nan 8.210 nan 0.000 0.405 763 I N 0.395 120.771 120.570 -0.322 0.000 2.208 763 I HA -0.289 3.875 4.170 -0.010 0.000 0.245 763 I C 2.553 178.453 176.117 -0.362 0.000 1.097 763 I CA 1.573 62.673 61.300 -0.333 0.000 1.363 763 I CB -0.645 36.910 38.000 -0.743 0.000 1.051 763 I HN 0.248 nan 8.210 nan 0.000 0.413 764 T N 0.754 115.101 114.554 -0.346 0.000 2.720 764 T HA -0.151 4.193 4.350 -0.010 0.000 0.268 764 T C 1.671 176.326 174.700 -0.076 0.000 1.037 764 T CA 1.487 63.514 62.100 -0.121 0.000 1.144 764 T CB -0.264 68.604 68.868 -0.000 0.000 0.864 764 T HN 0.332 nan 8.240 nan 0.000 0.444 765 N N 0.620 119.284 118.700 -0.059 0.000 2.376 765 N HA -0.005 4.729 4.740 -0.010 0.000 0.177 765 N C 1.921 177.453 175.510 0.036 0.000 1.024 765 N CA 0.486 53.535 53.050 -0.002 0.000 0.893 765 N CB -0.217 38.281 38.487 0.019 0.000 0.980 765 N HN 0.521 nan 8.380 nan 0.000 0.439 766 Q N 0.974 120.796 119.800 0.037 0.000 2.049 766 Q HA 0.014 4.348 4.340 -0.010 0.000 0.198 766 Q C 2.052 178.034 176.000 -0.031 0.000 0.971 766 Q CA 0.786 56.663 55.803 0.124 0.000 0.833 766 Q CB 0.022 28.920 28.738 0.266 0.000 0.896 766 Q HN 0.254 nan 8.270 nan 0.000 0.434 767 I N 1.386 121.771 120.570 -0.308 0.000 2.113 767 I HA -0.291 3.873 4.170 -0.010 0.000 0.242 767 I C -0.787 175.255 176.117 -0.125 0.000 1.064 767 I CA 1.417 62.431 61.300 -0.476 0.000 1.320 767 I CB -1.357 36.297 38.000 -0.577 0.000 1.028 767 I HN 0.268 nan 8.210 nan 0.000 0.406 768 P HA -0.185 nan 4.420 nan 0.000 0.216 768 P C 1.352 178.658 177.300 0.011 0.000 1.153 768 P CA 1.445 64.536 63.100 -0.015 0.000 0.858 768 P CB -0.050 31.648 31.700 -0.003 0.000 0.789 769 K N -1.254 119.172 120.400 0.043 0.000 2.025 769 K HA -0.146 4.168 4.320 -0.010 0.000 0.207 769 K C 2.236 178.824 176.600 -0.020 0.000 1.049 769 K CA 1.450 57.763 56.287 0.043 0.000 0.933 769 K CB -1.618 30.971 32.500 0.149 0.000 0.714 769 K HN 0.256 nan 8.250 nan 0.000 0.438 770 Y N 2.151 122.388 120.300 -0.106 0.000 2.070 770 Y HA -0.241 4.303 4.550 -0.010 0.000 0.280 770 Y C 2.242 178.117 175.900 -0.041 0.000 1.148 770 Y CA 2.109 60.168 58.100 -0.068 0.000 1.125 770 Y CB -0.354 38.159 38.460 0.087 0.000 0.975 770 Y HN -0.003 nan 8.280 nan 0.000 0.492 771 S N 0.145 115.875 115.700 0.050 0.000 2.419 771 S HA -0.182 4.282 4.470 -0.010 0.000 0.233 771 S C 1.427 175.968 174.600 -0.098 0.000 1.016 771 S CA 1.417 59.599 58.200 -0.030 0.000 0.974 771 S CB -0.515 62.722 63.200 0.061 0.000 0.786 771 S HN 0.557 nan 8.310 nan 0.000 0.492 772 N N 0.273 118.923 118.700 -0.084 0.000 2.398 772 N HA 0.202 4.936 4.740 -0.010 0.000 0.188 772 N C 0.951 176.396 175.510 -0.108 0.000 1.122 772 N CA 0.361 53.366 53.050 -0.075 0.000 0.866 772 N CB 0.206 38.668 38.487 -0.041 0.000 0.970 772 N HN 0.417 nan 8.380 nan 0.000 0.462 773 G N 1.115 109.807 108.800 -0.179 0.000 2.198 773 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.260 773 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.260 773 G C 0.660 175.471 174.900 -0.149 0.000 1.025 773 G CA 0.369 45.350 45.100 -0.197 0.000 0.769 773 G HN 0.525 nan 8.290 nan 0.000 0.507 774 N N -0.374 118.247 118.700 -0.131 0.000 2.463 774 N HA 0.061 4.795 4.740 -0.010 0.000 0.181 774 N C 0.947 176.397 175.510 -0.099 0.000 1.078 774 N CA -0.026 52.980 53.050 -0.074 0.000 0.902 774 N CB -0.014 38.469 38.487 -0.006 0.000 0.970 774 N HN 0.551 nan 8.380 nan 0.000 0.451 775 I N 2.411 122.842 120.570 -0.230 0.000 2.308 775 I HA 0.056 4.220 4.170 -0.010 0.000 0.293 775 I C 0.303 176.332 176.117 -0.147 0.000 1.078 775 I CA -0.222 60.894 61.300 -0.307 0.000 1.292 775 I CB 0.644 38.345 38.000 -0.499 0.000 1.423 775 I HN -0.045 nan 8.210 nan 0.000 0.493 776 K N 7.596 127.962 120.400 -0.056 0.000 2.227 776 K HA 0.321 4.635 4.320 -0.010 0.000 0.280 776 K C -0.558 176.001 176.600 -0.068 0.000 1.041 776 K CA -0.644 55.602 56.287 -0.068 0.000 0.905 776 K CB 0.803 33.276 32.500 -0.045 0.000 1.068 776 K HN 0.419 nan 8.250 nan 0.000 0.470 777 K N 5.057 125.350 120.400 -0.178 0.000 2.285 777 K HA 0.222 4.536 4.320 -0.010 0.000 0.286 777 K C -0.439 176.017 176.600 -0.240 0.000 1.072 777 K CA -0.372 55.697 56.287 -0.363 0.000 0.913 777 K CB 0.813 32.811 32.500 -0.837 0.000 1.067 777 K HN 0.469 nan 8.250 nan 0.000 0.479 778 L N 5.346 126.542 121.223 -0.044 0.000 2.319 778 L HA 0.306 4.640 4.340 -0.010 0.000 0.280 778 L C -0.235 176.611 176.870 -0.039 0.000 1.099 778 L CA -0.423 54.391 54.840 -0.043 0.000 0.828 778 L CB 0.160 42.216 42.059 -0.005 0.000 1.150 778 L HN 0.404 nan 8.230 nan 0.000 0.442 779 L N 2.528 123.676 121.223 -0.125 0.000 2.346 779 L HA 0.361 4.695 4.340 -0.010 0.000 0.274 779 L C 0.188 176.936 176.870 -0.203 0.000 1.007 779 L CA -0.486 54.312 54.840 -0.069 0.000 0.818 779 L CB 1.991 44.044 42.059 -0.010 0.000 1.284 779 L HN 0.434 nan 8.230 nan 0.000 0.424 780 F N -0.428 119.474 119.950 -0.079 0.000 2.416 780 F HA 0.070 4.592 4.527 -0.009 0.000 0.296 780 F C 1.165 176.680 175.800 -0.476 0.000 1.099 780 F CA 0.456 58.286 58.000 -0.282 0.000 1.427 780 F CB 0.166 38.924 39.000 -0.403 0.000 1.079 780 F HN 0.391 nan 8.300 nan 0.000 0.536 781 H N -1.028 118.093 119.070 0.085 0.000 2.569 781 H HA 0.333 4.883 4.556 -0.010 0.000 0.357 781 H C 1.260 176.605 175.328 0.027 0.000 1.153 781 H CA 0.291 56.358 56.048 0.032 0.000 1.193 781 H CB 1.234 30.976 29.762 -0.034 0.000 1.602 781 H HN 0.025 nan 8.280 nan 0.000 0.523 782 Q N 2.372 122.254 119.800 0.136 0.000 2.112 782 Q HA -0.036 4.298 4.340 -0.010 0.000 0.206 782 Q C 1.244 177.287 176.000 0.071 0.000 0.987 782 Q CA 3.162 59.012 55.803 0.079 0.000 0.858 782 Q CB -0.809 27.974 28.738 0.075 0.000 0.905 782 Q HN 1.006 nan 8.270 nan 0.000 0.420 783 K N 0.000 120.456 120.400 0.093 0.000 2.780 783 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 783 K CA 0.000 56.325 56.287 0.064 0.000 0.838 783 K CB 0.000 32.529 32.500 0.049 0.000 1.064 783 K HN 0.000 nan 8.250 nan 0.000 0.543